Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74612/Gau-4743.inp -scrdir=/home/scan-user-1/run/74612/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4025827.cx1b/rwf ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 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=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- cyclohexa-1,3-diene with maleic anhydride endo TS optimisation -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.99416 -0.67185 1.4576 C 1.07389 -1.28964 0.09021 C 1.07395 1.28972 0.08996 C 0.99416 0.6721 1.45748 C -0.68966 -0.68453 -1.15429 C -0.68972 0.8641 -1.15435 H 1.06483 2.40713 0.12856 H 1.06471 -2.40704 0.129 C 2.35399 0.76307 -0.57813 H 2.41621 1.15318 -1.62538 H 3.24199 1.15127 -0.01822 C 2.35412 -0.76327 -0.57758 H 2.41715 -1.15416 -1.62445 H 3.24176 -1.1509 -0.01666 C -2.04051 -1.05285 -0.58567 C -2.04049 1.23238 -0.5856 O -2.58865 -2.11961 -0.3632 O -2.58859 2.29912 -0.36299 O -2.79204 0.08971 -0.29515 H -0.61349 -1.09217 -2.19611 H -0.61376 1.27166 -2.1962 H 0.94809 -1.31522 2.3408 H 0.94805 1.3156 2.3406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.344 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2417 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.8484 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5026 calculate D2E/DX2 analytically ! ! R9 R(3,6) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1181 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.537 calculate D2E/DX2 analytically ! ! R12 R(3,21) 2.8417 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5486 calculate D2E/DX2 analytically ! ! R15 R(5,8) 2.7734 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.5112 calculate D2E/DX2 analytically ! ! R17 R(5,20) 1.1213 calculate D2E/DX2 analytically ! ! R18 R(6,7) 2.6656 calculate D2E/DX2 analytically ! ! R19 R(6,16) 1.5112 calculate D2E/DX2 analytically ! ! R20 R(6,21) 1.1213 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.5263 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.1192 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.1193 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.2198 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.3981 calculate D2E/DX2 analytically ! ! R28 R(16,18) 1.2198 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2716 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 119.6878 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 126.0397 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 110.6395 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.2642 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 107.3857 calculate D2E/DX2 analytically ! ! A7 A(1,2,20) 132.106 calculate D2E/DX2 analytically ! ! A8 A(5,2,12) 108.7635 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 111.3577 calculate D2E/DX2 analytically ! ! A10 A(8,2,20) 95.2937 calculate D2E/DX2 analytically ! ! A11 A(12,2,20) 96.9474 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 113.1193 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 112.2666 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 107.3967 calculate D2E/DX2 analytically ! ! A15 A(4,3,21) 134.2676 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 110.8248 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 111.3613 calculate D2E/DX2 analytically ! ! A18 A(7,3,21) 91.6777 calculate D2E/DX2 analytically ! ! A19 A(9,3,21) 98.2068 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 114.2745 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 126.0367 calculate D2E/DX2 analytically ! ! A22 A(3,4,23) 119.6879 calculate D2E/DX2 analytically ! ! A23 A(2,5,6) 105.6635 calculate D2E/DX2 analytically ! ! A24 A(2,5,15) 115.3751 calculate D2E/DX2 analytically ! ! A25 A(6,5,8) 128.3984 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 104.1057 calculate D2E/DX2 analytically ! ! A27 A(6,5,20) 111.3157 calculate D2E/DX2 analytically ! ! A28 A(8,5,15) 103.8841 calculate D2E/DX2 analytically ! ! A29 A(8,5,20) 99.2735 calculate D2E/DX2 analytically ! ! A30 A(15,5,20) 108.7664 calculate D2E/DX2 analytically ! ! A31 A(3,6,5) 101.152 calculate D2E/DX2 analytically ! ! A32 A(3,6,16) 117.1647 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 125.3685 calculate D2E/DX2 analytically ! ! A34 A(5,6,16) 104.1062 calculate D2E/DX2 analytically ! ! A35 A(5,6,21) 111.3155 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 105.4346 calculate D2E/DX2 analytically ! ! A37 A(7,6,21) 101.0808 calculate D2E/DX2 analytically ! ! A38 A(16,6,21) 108.7637 calculate D2E/DX2 analytically ! ! A39 A(3,9,10) 109.4861 calculate D2E/DX2 analytically ! ! A40 A(3,9,11) 108.9327 calculate D2E/DX2 analytically ! ! A41 A(3,9,12) 110.034 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 107.6421 calculate D2E/DX2 analytically ! ! A43 A(10,9,12) 110.4184 calculate D2E/DX2 analytically ! ! A44 A(11,9,12) 110.2789 calculate D2E/DX2 analytically ! ! A45 A(2,12,9) 110.0338 calculate D2E/DX2 analytically ! ! A46 A(2,12,13) 109.4942 calculate D2E/DX2 analytically ! ! A47 A(2,12,14) 108.92 calculate D2E/DX2 analytically ! ! A48 A(9,12,13) 110.4203 calculate D2E/DX2 analytically ! ! A49 A(9,12,14) 110.2779 calculate D2E/DX2 analytically ! ! A50 A(13,12,14) 107.6458 calculate D2E/DX2 analytically ! ! A51 A(5,15,17) 133.1142 calculate D2E/DX2 analytically ! ! A52 A(5,15,19) 111.0695 calculate D2E/DX2 analytically ! ! A53 A(17,15,19) 115.8008 calculate D2E/DX2 analytically ! ! A54 A(6,16,18) 133.1136 calculate D2E/DX2 analytically ! ! A55 A(6,16,19) 111.068 calculate D2E/DX2 analytically ! ! A56 A(18,16,19) 115.8028 calculate D2E/DX2 analytically ! ! A57 A(15,19,16) 109.6204 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -60.9002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -179.6165 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 57.6621 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) -59.3267 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,5) 119.4257 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,8) 0.7094 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,12) -122.0119 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,20) 120.9992 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.003 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,23) -179.6512 calculate D2E/DX2 analytically ! ! D11 D(22,1,4,3) 179.6468 calculate D2E/DX2 analytically ! ! D12 D(22,1,4,23) -0.0013 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 55.8148 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,15) -58.587 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,6) -61.9069 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,15) -176.3087 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,9) -55.0833 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -176.6199 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,14) 65.9108 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,9) 64.6829 calculate D2E/DX2 analytically ! ! D21 D(5,2,12,13) -56.8537 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,14) -174.323 calculate D2E/DX2 analytically ! ! D23 D(8,2,12,9) -178.3632 calculate D2E/DX2 analytically ! ! D24 D(8,2,12,13) 60.1001 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,14) -57.3691 calculate D2E/DX2 analytically ! ! D26 D(20,2,12,9) 83.1578 calculate D2E/DX2 analytically ! ! D27 D(20,2,12,13) -38.3789 calculate D2E/DX2 analytically ! ! D28 D(20,2,12,14) -155.8481 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 64.9612 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,23) -115.3663 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 179.6208 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,23) -0.7067 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -57.6442 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,23) 122.0282 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,1) 63.3067 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,23) -117.0208 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,5) -57.3355 calculate D2E/DX2 analytically ! ! D38 D(4,3,6,16) 55.021 calculate D2E/DX2 analytically ! ! D39 D(9,3,6,5) 63.342 calculate D2E/DX2 analytically ! ! D40 D(9,3,6,16) 175.6985 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,10) 176.5638 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,11) -65.9687 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,12) 55.0347 calculate D2E/DX2 analytically ! ! D44 D(6,3,9,10) 52.5494 calculate D2E/DX2 analytically ! ! D45 D(6,3,9,11) 170.0169 calculate D2E/DX2 analytically ! ! D46 D(6,3,9,12) -68.9797 calculate D2E/DX2 analytically ! ! D47 D(7,3,9,10) -60.1436 calculate D2E/DX2 analytically ! ! D48 D(7,3,9,11) 57.3239 calculate D2E/DX2 analytically ! ! D49 D(7,3,9,12) 178.3273 calculate D2E/DX2 analytically ! ! D50 D(21,3,9,10) 34.9147 calculate D2E/DX2 analytically ! ! D51 D(21,3,9,11) 152.3822 calculate D2E/DX2 analytically ! ! D52 D(21,3,9,12) -86.6144 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,3) 0.0055 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,7) -0.9648 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,16) -121.9557 calculate D2E/DX2 analytically ! ! D56 D(2,5,6,21) 121.0388 calculate D2E/DX2 analytically ! ! D57 D(8,5,6,3) 0.9803 calculate D2E/DX2 analytically ! ! D58 D(8,5,6,7) 0.01 calculate D2E/DX2 analytically ! ! D59 D(8,5,6,16) -120.9808 calculate D2E/DX2 analytically ! ! D60 D(8,5,6,21) 122.0136 calculate D2E/DX2 analytically ! ! D61 D(15,5,6,3) 121.9683 calculate D2E/DX2 analytically ! ! D62 D(15,5,6,7) 120.998 calculate D2E/DX2 analytically ! ! D63 D(15,5,6,16) 0.0072 calculate D2E/DX2 analytically ! ! D64 D(15,5,6,21) -116.9983 calculate D2E/DX2 analytically ! ! D65 D(20,5,6,3) -121.0231 calculate D2E/DX2 analytically ! ! D66 D(20,5,6,7) -121.9934 calculate D2E/DX2 analytically ! ! D67 D(20,5,6,16) 117.0157 calculate D2E/DX2 analytically ! ! D68 D(20,5,6,21) 0.0102 calculate D2E/DX2 analytically ! ! D69 D(2,5,15,17) -65.1978 calculate D2E/DX2 analytically ! ! D70 D(2,5,15,19) 116.3388 calculate D2E/DX2 analytically ! ! D71 D(6,5,15,17) 179.5062 calculate D2E/DX2 analytically ! ! D72 D(6,5,15,19) 1.0428 calculate D2E/DX2 analytically ! ! D73 D(8,5,15,17) -44.2884 calculate D2E/DX2 analytically ! ! D74 D(8,5,15,19) 137.2482 calculate D2E/DX2 analytically ! ! D75 D(20,5,15,17) 60.7403 calculate D2E/DX2 analytically ! ! D76 D(20,5,15,19) -117.7231 calculate D2E/DX2 analytically ! ! D77 D(3,6,16,18) 69.8048 calculate D2E/DX2 analytically ! ! D78 D(3,6,16,19) -111.7326 calculate D2E/DX2 analytically ! ! D79 D(5,6,16,18) -179.5179 calculate D2E/DX2 analytically ! ! D80 D(5,6,16,19) -1.0553 calculate D2E/DX2 analytically ! ! D81 D(7,6,16,18) 46.9672 calculate D2E/DX2 analytically ! ! D82 D(7,6,16,19) -134.5702 calculate D2E/DX2 analytically ! ! D83 D(21,6,16,18) -60.7531 calculate D2E/DX2 analytically ! ! D84 D(21,6,16,19) 117.7094 calculate D2E/DX2 analytically ! ! D85 D(3,9,12,2) 0.0294 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,13) 121.012 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,14) -120.1466 calculate D2E/DX2 analytically ! ! D88 D(10,9,12,2) -120.942 calculate D2E/DX2 analytically ! ! D89 D(10,9,12,13) 0.0406 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,14) 118.882 calculate D2E/DX2 analytically ! ! D91 D(11,9,12,2) 120.2219 calculate D2E/DX2 analytically ! ! D92 D(11,9,12,13) -118.7955 calculate D2E/DX2 analytically ! ! D93 D(11,9,12,14) 0.0459 calculate D2E/DX2 analytically ! ! D94 D(5,15,19,16) -1.7632 calculate D2E/DX2 analytically ! ! D95 D(17,15,19,16) 179.4827 calculate D2E/DX2 analytically ! ! D96 D(6,16,19,15) 1.7682 calculate D2E/DX2 analytically ! ! D97 D(18,16,19,15) -179.4783 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 0.994163 -0.671849 1.457601 2 6 0 1.073894 -1.289635 0.090209 3 6 0 1.073952 1.289723 0.089961 4 6 0 0.994155 0.672103 1.457476 5 6 0 -0.689660 -0.684525 -1.154294 6 6 0 -0.689716 0.864102 -1.154355 7 1 0 1.064828 2.407133 0.128557 8 1 0 1.064708 -2.407038 0.129000 9 6 0 2.353991 0.763068 -0.578134 10 1 0 2.416208 1.153177 -1.625376 11 1 0 3.241990 1.151274 -0.018220 12 6 0 2.354124 -0.763272 -0.577580 13 1 0 2.417149 -1.154155 -1.624451 14 1 0 3.241762 -1.150904 -0.016661 15 6 0 -2.040508 -1.052853 -0.585666 16 6 0 -2.040491 1.232385 -0.585598 17 8 0 -2.588653 -2.119606 -0.363205 18 8 0 -2.588592 2.299123 -0.362995 19 8 0 -2.792039 0.089714 -0.295151 20 1 0 -0.613485 -1.092169 -2.196109 21 1 0 -0.613757 1.271660 -2.196201 22 1 0 0.948090 -1.315217 2.340804 23 1 0 0.948052 1.315596 2.340601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502590 0.000000 3 C 2.392607 2.579358 0.000000 4 C 1.343952 2.392529 1.502637 0.000000 5 C 3.107638 2.241666 2.925090 3.390725 0.000000 6 C 3.466541 3.049236 2.200000 3.113510 1.548627 7 H 3.354323 3.696978 1.118114 2.186630 3.779191 8 H 2.186559 1.118114 3.696979 3.354241 2.773392 9 C 2.837664 2.509765 1.536950 2.449722 3.419254 10 H 3.854566 3.272976 2.182356 3.428942 3.639435 11 H 3.248777 3.266563 2.175146 2.731308 4.485387 12 C 2.449452 1.536876 2.509829 2.837476 3.098939 13 H 3.428783 2.182372 3.273519 3.854660 3.177084 14 H 2.730319 2.174930 3.266103 3.247795 4.119199 15 C 3.678224 3.195680 3.955249 4.044636 1.511223 16 C 4.124305 4.064074 3.187385 3.700965 2.413028 17 O 4.271757 3.782683 5.024297 4.893366 2.508277 18 O 4.997737 5.147658 3.826001 4.335595 3.624121 19 O 4.241161 4.122687 4.066229 4.212617 2.399494 20 H 4.013826 2.848419 3.707690 4.364154 1.121318 21 H 4.439921 3.825711 2.841694 4.036608 2.217654 22 H 1.093660 2.254254 3.444974 2.175277 3.910972 23 H 2.175259 3.444899 2.254307 1.093672 4.347053 6 7 8 9 10 6 C 0.000000 7 H 2.665564 0.000000 8 H 3.927513 4.814171 0.000000 9 C 3.099418 2.205517 3.494547 0.000000 10 H 3.154709 2.544585 4.192794 1.119273 0.000000 11 H 4.102631 2.517689 4.174184 1.119263 1.806895 12 C 3.499425 3.494622 2.205406 1.526340 2.185065 13 H 3.734563 4.193397 2.544288 2.185066 2.307332 14 H 4.561920 4.173698 2.517668 2.183272 2.928872 15 C 2.413040 4.703693 3.462215 4.754918 5.080343 16 C 1.511195 3.396035 4.837180 4.419478 4.577071 17 O 3.624140 5.837904 3.697557 5.725883 6.111695 18 O 2.508240 3.687922 5.978011 5.180239 5.287232 19 O 2.399515 4.519445 4.613911 5.197606 5.479625 20 H 2.217670 4.523928 3.154575 3.855601 3.813968 21 H 1.121301 3.084063 4.664399 3.418236 3.085542 22 H 4.432604 4.331692 2.469362 3.849159 4.896828 23 H 3.885981 2.469459 4.331604 3.286482 4.232120 11 12 13 14 15 11 H 0.000000 12 C 2.183272 0.000000 13 H 2.928369 1.119241 0.000000 14 H 2.302179 1.119281 1.806927 0.000000 15 C 5.751952 4.404170 4.578214 5.313733 0.000000 16 C 5.313483 4.826526 5.161913 5.822882 2.285238 17 O 6.694331 5.129975 5.251751 5.920491 1.219801 18 O 5.952488 5.818484 6.210785 6.783485 3.403780 19 O 6.132953 5.224016 5.518142 6.166315 1.398091 20 H 4.963963 3.396250 3.084701 4.429037 2.152084 21 H 4.429998 3.945782 3.924012 5.048191 3.167460 22 H 4.112244 3.286113 4.231704 3.293261 4.191035 23 H 3.294418 3.848962 4.896892 4.111133 4.806670 16 17 18 19 20 16 C 0.000000 17 O 3.403790 0.000000 18 O 1.219794 4.418729 0.000000 19 O 1.398171 2.219705 2.219793 0.000000 20 H 3.167593 2.883826 4.331537 3.123553 0.000000 21 H 2.152012 4.331371 2.883799 3.123444 2.363829 22 H 4.897522 4.524075 5.734292 4.786507 4.803316 23 H 4.183414 5.623118 4.559014 4.736904 5.368190 21 22 23 21 H 0.000000 22 H 5.451212 0.000000 23 H 4.798307 2.630813 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 -1.562873 0.675034 1.456484 2 6 0 -1.466415 1.282422 0.085516 3 6 0 -1.366322 -1.294848 0.112795 4 6 0 -1.510684 -0.667829 1.470707 5 6 0 0.481807 0.742156 -0.882787 6 6 0 0.541979 -0.805214 -0.866309 7 1 0 -1.319556 -2.410799 0.164232 8 1 0 -1.506357 2.399477 0.113301 9 6 0 -2.554809 -0.823042 -0.739915 10 1 0 -2.448569 -1.220461 -1.780849 11 1 0 -3.499176 -1.243665 -0.310966 12 6 0 -2.614264 0.702058 -0.755678 13 1 0 -2.539190 1.084968 -1.804699 14 1 0 -3.588534 1.056664 -0.333964 15 6 0 1.720051 1.166949 -0.127739 16 6 0 1.808722 -1.116437 -0.103281 17 8 0 2.188106 2.255830 0.160665 18 8 0 2.359521 -2.159319 0.208030 19 8 0 2.465001 0.056761 0.281149 20 1 0 0.542495 1.141313 -1.928897 21 1 0 0.634526 -1.220590 -1.903717 22 1 0 -1.670999 1.324056 2.330081 23 1 0 -1.568821 -1.304624 2.357967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601888 0.6591429 0.5346765 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4420600451 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.436816321536E-01 A.U. after 16 cycles Convg = 0.4586D-08 -V/T = 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.03D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.70D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.55D-04 Max=7.80D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.38D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.91D-05 Max=3.13D-04 LinEq1: Iter= 5 NonCon= 40 RMS=5.53D-06 Max=7.80D-05 LinEq1: Iter= 6 NonCon= 1 RMS=1.05D-06 Max=9.70D-06 LinEq1: Iter= 7 NonCon= 0 RMS=1.69D-07 Max=1.27D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52596 -1.44176 -1.43633 -1.36126 -1.19958 Alpha occ. eigenvalues -- -1.18123 -1.13354 -0.96734 -0.87533 -0.85478 Alpha occ. eigenvalues -- -0.82940 -0.78122 -0.66598 -0.66250 -0.65413 Alpha occ. eigenvalues -- -0.63523 -0.62531 -0.60102 -0.57203 -0.55269 Alpha occ. eigenvalues -- -0.54718 -0.53652 -0.52509 -0.51716 -0.50606 Alpha occ. eigenvalues -- -0.47584 -0.47353 -0.44800 -0.44779 -0.43203 Alpha occ. eigenvalues -- -0.42066 -0.41731 -0.37448 -0.35796 Alpha virt. eigenvalues -- -0.03389 -0.02734 0.02562 0.04863 0.05979 Alpha virt. eigenvalues -- 0.07291 0.10709 0.10973 0.11430 0.11716 Alpha virt. eigenvalues -- 0.11733 0.12302 0.12473 0.12653 0.13648 Alpha virt. eigenvalues -- 0.13961 0.14321 0.15019 0.15145 0.15369 Alpha virt. eigenvalues -- 0.15392 0.15564 0.15880 0.17332 0.18772 Alpha virt. eigenvalues -- 0.20378 0.23401 0.23827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153566 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.011225 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.011468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.196556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.193268 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.885434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880957 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.157184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903391 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897278 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159571 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.903233 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897879 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.697299 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.695362 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.266049 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264799 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.255942 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862760 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859185 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847728 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847329 Mulliken atomic charges: 1 1 C -0.153566 2 C -0.011225 3 C -0.011468 4 C -0.152534 5 C -0.196556 6 C -0.193268 7 H 0.114566 8 H 0.119043 9 C -0.157184 10 H 0.096609 11 H 0.102722 12 C -0.159571 13 H 0.096767 14 H 0.102121 15 C 0.302701 16 C 0.304638 17 O -0.266049 18 O -0.264799 19 O -0.255942 20 H 0.137240 21 H 0.140815 22 H 0.152272 23 H 0.152671 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001295 2 C 0.107817 3 C 0.103099 4 C 0.000137 5 C -0.059316 6 C -0.052453 9 C 0.042146 12 C 0.039316 15 C 0.302701 16 C 0.304638 17 O -0.266049 18 O -0.264799 19 O -0.255942 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.153566 2 C -0.011225 3 C -0.011468 4 C -0.152534 5 C -0.196556 6 C -0.193268 7 H 0.114566 8 H 0.119043 9 C -0.157184 10 H 0.096609 11 H 0.102722 12 C -0.159571 13 H 0.096767 14 H 0.102121 15 C 0.302701 16 C 0.304638 17 O -0.266049 18 O -0.264799 19 O -0.255942 20 H 0.137240 21 H 0.140815 22 H 0.152272 23 H 0.152671 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001295 2 C 0.107817 3 C 0.103099 4 C 0.000137 5 C -0.059316 6 C -0.052453 7 H 0.000000 8 H 0.000000 9 C 0.042146 10 H 0.000000 11 H 0.000000 12 C 0.039316 13 H 0.000000 14 H 0.000000 15 C 0.302701 16 C 0.304638 17 O -0.266049 18 O -0.264799 19 O -0.255942 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9798 Y= -0.1825 Z= -1.7454 Tot= 7.1971 N-N= 4.504420600451D+02 E-N=-8.042236311589D+02 KE=-4.650067888008D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.593 -3.171 100.618 -16.140 0.228 61.428 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 -0.013937976 -0.012779234 -0.036969797 2 6 -0.003272403 0.003084869 0.006892492 3 6 -0.005298485 0.009242690 0.005202546 4 6 -0.014875108 0.012150121 -0.036825960 5 6 0.024020078 0.036209417 0.021282726 6 6 0.029369162 -0.048415650 0.025187745 7 1 -0.010449853 -0.009024772 -0.007831180 8 1 -0.013288139 0.009792531 -0.009715088 9 6 -0.032815472 -0.004095309 -0.007628109 10 1 -0.000047675 -0.000218679 -0.000037130 11 1 -0.001546683 0.001664094 0.001597157 12 6 -0.032417654 0.003628385 -0.007114987 13 1 -0.000085854 0.000189257 -0.000041342 14 1 -0.001337307 -0.001634544 0.001489244 15 6 0.026501347 -0.000701975 0.003800282 16 6 0.026121431 0.000396959 0.005314159 17 8 -0.002165945 -0.002413228 0.000601117 18 8 -0.001877271 0.002203951 0.000257111 19 8 -0.000388530 0.000527798 0.000643832 20 1 0.015770421 -0.005046222 0.017018829 21 1 0.016544100 0.005170275 0.017429810 22 1 -0.002294336 -0.000865710 -0.000206065 23 1 -0.002227849 0.000934978 -0.000347392 ------------------------------------------------------------------- Cartesian Forces: Max 0.048415650 RMS 0.014923867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036760568 RMS 0.009005105 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01517 -0.00273 0.00012 0.00167 0.00575 Eigenvalues --- 0.00635 0.00909 0.01045 0.01214 0.01460 Eigenvalues --- 0.01575 0.01729 0.01999 0.02075 0.02346 Eigenvalues --- 0.02537 0.02632 0.02789 0.03089 0.03258 Eigenvalues --- 0.03365 0.03741 0.04787 0.05411 0.05781 Eigenvalues --- 0.05874 0.06167 0.06311 0.06727 0.06798 Eigenvalues --- 0.07525 0.09111 0.10115 0.10284 0.10565 Eigenvalues --- 0.12862 0.14592 0.15658 0.16069 0.19167 Eigenvalues --- 0.24261 0.24966 0.25965 0.26229 0.28406 Eigenvalues --- 0.28604 0.30341 0.30877 0.32053 0.32301 Eigenvalues --- 0.32383 0.33197 0.35930 0.36677 0.37171 Eigenvalues --- 0.38061 0.38498 0.41199 0.43717 0.56288 Eigenvalues --- 0.69490 1.18792 1.19549 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R15 R7 1 -0.47047 -0.46955 -0.32204 -0.31387 -0.30653 R18 R14 D67 D64 D76 1 -0.27364 0.08412 -0.07864 0.07772 0.07444 RFO step: Lambda0=4.156963651D-02 Lambda=-7.10861150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02551771 RMS(Int)= 0.00072063 Iteration 2 RMS(Cart)= 0.00074657 RMS(Int)= 0.00038796 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00038796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83948 -0.03280 0.00000 -0.04765 -0.04727 2.79222 R2 2.53970 0.01298 0.00000 0.01470 0.01508 2.55478 R3 2.06672 0.00044 0.00000 0.00261 0.00261 2.06933 R4 4.23614 -0.03605 0.00000 0.16109 0.16066 4.39679 R5 2.11293 0.00073 0.00000 -0.00523 -0.00530 2.10763 R6 2.90428 -0.02559 0.00000 -0.02735 -0.02699 2.87728 R7 5.38273 -0.02610 0.00000 0.10853 0.10853 5.49126 R8 2.83957 -0.03342 0.00000 -0.03905 -0.03912 2.80045 R9 4.15740 -0.03676 0.00000 0.01109 0.01134 4.16874 R10 2.11293 -0.00176 0.00000 -0.00258 -0.00241 2.11052 R11 2.90442 -0.02590 0.00000 -0.02007 -0.02028 2.88414 R12 5.37002 -0.02742 0.00000 -0.02861 -0.02883 5.34120 R13 2.06674 0.00036 0.00000 0.00236 0.00236 2.06910 R14 2.92648 -0.03656 0.00000 -0.06403 -0.06457 2.86191 R15 5.24095 -0.02088 0.00000 0.12455 0.12480 5.36575 R16 2.85580 -0.01821 0.00000 -0.01505 -0.01492 2.84087 R17 2.11898 0.00543 0.00000 -0.00480 -0.00481 2.11418 R18 5.03719 -0.01841 0.00000 -0.00538 -0.00559 5.03159 R19 2.85574 -0.01747 0.00000 -0.00770 -0.00781 2.84794 R20 2.11895 0.00680 0.00000 -0.00023 -0.00008 2.11887 R21 2.11512 -0.00004 0.00000 0.00059 0.00059 2.11571 R22 2.11510 0.00015 0.00000 0.00203 0.00203 2.11713 R23 2.88436 -0.00205 0.00000 0.00061 0.00082 2.88519 R24 2.11506 -0.00003 0.00000 0.00096 0.00096 2.11602 R25 2.11513 0.00025 0.00000 0.00265 0.00265 2.11779 R26 2.30509 0.00319 0.00000 0.00087 0.00087 2.30596 R27 2.64201 -0.00304 0.00000 0.00645 0.00648 2.64848 R28 2.30508 0.00282 0.00000 0.00078 0.00078 2.30586 R29 2.64216 -0.00332 0.00000 0.00180 0.00169 2.64385 A1 1.99442 0.00171 0.00000 0.01044 0.01046 2.00487 A2 2.08895 -0.00161 0.00000 0.00357 0.00353 2.09247 A3 2.19981 -0.00012 0.00000 -0.01395 -0.01399 2.18582 A4 1.93102 -0.01085 0.00000 -0.04318 -0.04262 1.88840 A5 1.95938 0.00328 0.00000 0.03218 0.03067 1.99005 A6 1.87423 0.01181 0.00000 0.04185 0.03999 1.91423 A7 2.30569 -0.00817 0.00000 -0.04797 -0.04752 2.25816 A8 1.89828 -0.01082 0.00000 -0.04628 -0.04562 1.85266 A9 1.94356 -0.00171 0.00000 0.02377 0.02197 1.96552 A10 1.66319 0.00321 0.00000 -0.01397 -0.01344 1.64975 A11 1.69205 -0.01062 0.00000 -0.03752 -0.03722 1.65483 A12 1.97430 -0.01179 0.00000 -0.02366 -0.02311 1.95120 A13 1.95942 0.00267 0.00000 0.01557 0.01539 1.97481 A14 1.87443 0.01263 0.00000 0.03174 0.03053 1.90495 A15 2.34341 -0.00863 0.00000 -0.01646 -0.01616 2.32726 A16 1.93426 -0.01187 0.00000 -0.02401 -0.02347 1.91079 A17 1.94362 -0.00225 0.00000 0.00546 0.00510 1.94872 A18 1.60008 0.00443 0.00000 -0.02103 -0.02102 1.57905 A19 1.71403 -0.01119 0.00000 -0.02028 -0.01981 1.69422 A20 1.99447 0.00097 0.00000 0.01194 0.01155 2.00601 A21 2.19976 0.00040 0.00000 -0.01412 -0.01394 2.18581 A22 2.08895 -0.00139 0.00000 0.00223 0.00241 2.09136 A23 1.84418 0.00429 0.00000 -0.00903 -0.00941 1.83477 A24 2.01368 -0.01310 0.00000 -0.02969 -0.02944 1.98424 A25 2.24098 0.00526 0.00000 -0.01847 -0.01871 2.22226 A26 1.81699 0.00603 0.00000 0.01355 0.01333 1.83032 A27 1.94282 -0.00028 0.00000 0.02888 0.02837 1.97119 A28 1.81312 -0.01260 0.00000 -0.02105 -0.02104 1.79208 A29 1.73265 -0.00062 0.00000 -0.02259 -0.02209 1.71056 A30 1.89833 0.00106 0.00000 0.02471 0.02366 1.92199 A31 1.76544 0.00701 0.00000 0.02261 0.02238 1.78782 A32 2.04491 -0.01310 0.00000 -0.03684 -0.03696 2.00795 A33 2.18809 0.00744 0.00000 0.02348 0.02329 2.21139 A34 1.81700 0.00413 0.00000 0.00917 0.00959 1.82659 A35 1.94282 0.00091 0.00000 0.01759 0.01721 1.96004 A36 1.84018 -0.01234 0.00000 -0.03441 -0.03445 1.80573 A37 1.76419 -0.00223 0.00000 -0.03530 -0.03505 1.72914 A38 1.89828 0.00090 0.00000 0.01950 0.01876 1.91705 A39 1.91089 0.00013 0.00000 0.00018 0.00033 1.91122 A40 1.90123 -0.00297 0.00000 -0.00585 -0.00571 1.89553 A41 1.92045 0.00220 0.00000 0.01124 0.01072 1.93117 A42 1.87871 0.00075 0.00000 0.00011 0.00001 1.87872 A43 1.92716 0.00079 0.00000 0.00024 0.00056 1.92772 A44 1.92473 -0.00099 0.00000 -0.00627 -0.00629 1.91844 A45 1.92045 0.00233 0.00000 0.00805 0.00811 1.92856 A46 1.91103 -0.00039 0.00000 0.00217 0.00209 1.91312 A47 1.90101 -0.00245 0.00000 -0.00552 -0.00549 1.89553 A48 1.92720 0.00104 0.00000 0.00026 0.00036 1.92755 A49 1.92471 -0.00137 0.00000 -0.00444 -0.00460 1.92011 A50 1.87877 0.00074 0.00000 -0.00079 -0.00077 1.87800 A51 2.32328 0.00175 0.00000 0.00857 0.00849 2.33177 A52 1.93853 -0.00168 0.00000 -0.00746 -0.00733 1.93120 A53 2.02110 -0.00007 0.00000 -0.00096 -0.00103 2.02007 A54 2.32327 0.00095 0.00000 0.00417 0.00426 2.32753 A55 1.93850 -0.00065 0.00000 -0.00655 -0.00675 1.93175 A56 2.02114 -0.00031 0.00000 0.00242 0.00253 2.02367 A57 1.91324 -0.00781 0.00000 -0.00878 -0.00892 1.90432 D1 -1.06291 -0.00039 0.00000 0.00660 0.00639 -1.05652 D2 -3.13490 -0.00442 0.00000 0.03059 0.03128 -3.10362 D3 1.00639 -0.01247 0.00000 -0.04843 -0.04928 0.95711 D4 -1.03545 -0.00299 0.00000 0.00043 0.00052 -1.03492 D5 2.08437 0.00260 0.00000 -0.00491 -0.00517 2.07920 D6 0.01238 -0.00142 0.00000 0.01908 0.01972 0.03210 D7 -2.12951 -0.00948 0.00000 -0.05994 -0.06084 -2.19035 D8 2.11184 0.00001 0.00000 -0.01108 -0.01104 2.10079 D9 -0.00005 -0.00046 0.00000 0.00418 0.00392 0.00387 D10 -3.13550 0.00306 0.00000 -0.00459 -0.00460 -3.14010 D11 3.13543 -0.00369 0.00000 0.01662 0.01627 -3.13149 D12 -0.00002 -0.00016 0.00000 0.00785 0.00775 0.00772 D13 0.97415 0.00151 0.00000 -0.00620 -0.00561 0.96855 D14 -1.02254 -0.00180 0.00000 -0.00141 -0.00092 -1.02346 D15 -1.08048 -0.00001 0.00000 -0.00405 -0.00450 -1.08498 D16 -3.07717 -0.00332 0.00000 0.00074 0.00018 -3.07698 D17 -0.96138 0.01112 0.00000 0.04850 0.04941 -0.91198 D18 -3.08260 0.00858 0.00000 0.04164 0.04236 -3.04024 D19 1.15036 0.00932 0.00000 0.04454 0.04527 1.19563 D20 1.12893 -0.00110 0.00000 -0.00483 -0.00465 1.12428 D21 -0.99229 -0.00363 0.00000 -0.01169 -0.01170 -1.00398 D22 -3.04251 -0.00289 0.00000 -0.00879 -0.00879 -3.05130 D23 -3.11303 0.00016 0.00000 -0.03476 -0.03507 3.13509 D24 1.04895 -0.00237 0.00000 -0.04162 -0.04212 1.00683 D25 -1.00128 -0.00163 0.00000 -0.03872 -0.03921 -1.04049 D26 1.45138 0.00137 0.00000 -0.00834 -0.00821 1.44316 D27 -0.66984 -0.00117 0.00000 -0.01520 -0.01526 -0.68510 D28 -2.72006 -0.00042 0.00000 -0.01230 -0.01235 -2.73241 D29 1.13379 -0.00071 0.00000 0.02163 0.02192 1.15571 D30 -2.01352 -0.00398 0.00000 0.02973 0.02988 -1.98364 D31 3.13498 0.00539 0.00000 0.00621 0.00620 3.14117 D32 -0.01233 0.00212 0.00000 0.01431 0.01416 0.00182 D33 -1.00608 0.01296 0.00000 0.04480 0.04531 -0.96078 D34 2.12979 0.00969 0.00000 0.05290 0.05326 2.18306 D35 1.10491 0.00259 0.00000 0.03696 0.03662 1.14153 D36 -2.04240 -0.00068 0.00000 0.04506 0.04458 -1.99782 D37 -1.00069 -0.00048 0.00000 -0.00784 -0.00764 -1.00833 D38 0.96030 0.00339 0.00000 0.00194 0.00173 0.96203 D39 1.10553 -0.00094 0.00000 -0.00066 -0.00075 1.10477 D40 3.06652 0.00293 0.00000 0.00911 0.00862 3.07514 D41 3.08162 -0.00883 0.00000 -0.03279 -0.03307 3.04855 D42 -1.15137 -0.00957 0.00000 -0.03593 -0.03615 -1.18752 D43 0.96054 -0.01130 0.00000 -0.04039 -0.04090 0.91963 D44 0.91716 0.00490 0.00000 -0.00939 -0.00949 0.90767 D45 2.96735 0.00416 0.00000 -0.01254 -0.01257 2.95479 D46 -1.20392 0.00243 0.00000 -0.01699 -0.01732 -1.22124 D47 -1.04970 0.00158 0.00000 0.01144 0.01143 -1.03827 D48 1.00049 0.00084 0.00000 0.00830 0.00835 1.00884 D49 3.11240 -0.00089 0.00000 0.00385 0.00360 3.11600 D50 0.60938 0.00147 0.00000 -0.01869 -0.01862 0.59076 D51 2.65957 0.00073 0.00000 -0.02183 -0.02170 2.63787 D52 -1.51171 -0.00100 0.00000 -0.02629 -0.02645 -1.53816 D53 0.00010 -0.00013 0.00000 0.00413 0.00407 0.00416 D54 -0.01684 0.00162 0.00000 0.00863 0.00863 -0.00821 D55 -2.12853 0.00976 0.00000 0.03168 0.03162 -2.09691 D56 2.11253 0.00592 0.00000 -0.00491 -0.00503 2.10750 D57 0.01711 -0.00186 0.00000 0.00362 0.00355 0.02065 D58 0.00017 -0.00012 0.00000 0.00812 0.00811 0.00828 D59 -2.11151 0.00802 0.00000 0.03116 0.03110 -2.08042 D60 2.12954 0.00419 0.00000 -0.00543 -0.00555 2.12399 D61 2.12875 -0.01010 0.00000 -0.02738 -0.02747 2.10128 D62 2.11181 -0.00836 0.00000 -0.02288 -0.02291 2.08891 D63 0.00013 -0.00022 0.00000 0.00017 0.00008 0.00021 D64 -2.04201 -0.00405 0.00000 -0.03642 -0.03656 -2.07857 D65 -2.11225 -0.00557 0.00000 0.02325 0.02346 -2.08879 D66 -2.12919 -0.00383 0.00000 0.02775 0.02803 -2.10116 D67 2.04231 0.00432 0.00000 0.05079 0.05101 2.09332 D68 0.00018 0.00048 0.00000 0.01420 0.01437 0.01455 D69 -1.13792 0.00222 0.00000 -0.00870 -0.00891 -1.14683 D70 2.03049 0.00231 0.00000 -0.01620 -0.01646 2.01403 D71 3.13297 -0.00029 0.00000 0.00847 0.00873 -3.14148 D72 0.01820 -0.00021 0.00000 0.00097 0.00118 0.01938 D73 -0.77298 0.00195 0.00000 -0.01843 -0.01842 -0.79140 D74 2.39543 0.00203 0.00000 -0.02593 -0.02597 2.36946 D75 1.06012 -0.00365 0.00000 -0.04377 -0.04402 1.01610 D76 -2.05466 -0.00356 0.00000 -0.05127 -0.05157 -2.10623 D77 1.21832 -0.00386 0.00000 -0.01959 -0.01925 1.19908 D78 -1.95010 -0.00455 0.00000 -0.01766 -0.01720 -1.96730 D79 -3.13318 0.00127 0.00000 -0.00323 -0.00341 -3.13659 D80 -0.01842 0.00058 0.00000 -0.00130 -0.00136 -0.01978 D81 0.81973 -0.00273 0.00000 -0.01621 -0.01628 0.80346 D82 -2.34869 -0.00343 0.00000 -0.01428 -0.01422 -2.36292 D83 -1.06034 0.00492 0.00000 0.03117 0.03130 -1.02904 D84 2.05442 0.00423 0.00000 0.03310 0.03335 2.08777 D85 0.00051 0.00044 0.00000 -0.00786 -0.00776 -0.00725 D86 2.11206 0.00216 0.00000 0.00027 0.00043 2.11249 D87 -2.09695 0.00287 0.00000 -0.00333 -0.00318 -2.10013 D88 -2.11084 -0.00167 0.00000 -0.01559 -0.01562 -2.12645 D89 0.00071 0.00005 0.00000 -0.00746 -0.00742 -0.00671 D90 2.07488 0.00076 0.00000 -0.01106 -0.01103 2.06385 D91 2.09827 -0.00247 0.00000 -0.01193 -0.01205 2.08622 D92 -2.07337 -0.00075 0.00000 -0.00380 -0.00385 -2.07722 D93 0.00080 -0.00005 0.00000 -0.00740 -0.00746 -0.00666 D94 -0.03077 0.00080 0.00000 -0.00157 -0.00181 -0.03258 D95 3.13256 0.00084 0.00000 -0.00783 -0.00806 3.12450 D96 0.03086 -0.00094 0.00000 0.00169 0.00186 0.03272 D97 -3.13249 -0.00147 0.00000 0.00331 0.00358 -3.12891 Item Value Threshold Converged? Maximum Force 0.036761 0.000450 NO RMS Force 0.009005 0.000300 NO Maximum Displacement 0.153070 0.001800 NO RMS Displacement 0.025457 0.001200 NO Predicted change in Energy=-7.599599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979939 -0.678115 1.451716 2 6 0 1.118129 -1.310553 0.123500 3 6 0 1.076799 1.287123 0.094631 4 6 0 0.960963 0.673621 1.438630 5 6 0 -0.698817 -0.667731 -1.179931 6 6 0 -0.682483 0.846523 -1.161254 7 1 0 1.057470 2.403541 0.118479 8 1 0 1.093714 -2.425355 0.146707 9 6 0 2.335273 0.760143 -0.589386 10 1 0 2.377891 1.143523 -1.640423 11 1 0 3.230657 1.158131 -0.046206 12 6 0 2.355586 -0.766449 -0.577170 13 1 0 2.401587 -1.165308 -1.622464 14 1 0 3.264504 -1.133617 -0.034040 15 6 0 -2.028965 -1.046484 -0.590661 16 6 0 -2.008838 1.234771 -0.560183 17 8 0 -2.575776 -2.113552 -0.363953 18 8 0 -2.533855 2.307778 -0.311341 19 8 0 -2.770075 0.098156 -0.266921 20 1 0 -0.599395 -1.092233 -2.210256 21 1 0 -0.588076 1.283745 -2.189431 22 1 0 0.896881 -1.302516 2.347451 23 1 0 0.867051 1.312691 2.322722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477577 0.000000 3 C 2.390234 2.598166 0.000000 4 C 1.351933 2.385627 1.481936 0.000000 5 C 3.121521 2.326682 2.932367 3.378011 0.000000 6 C 3.451924 3.089624 2.206003 3.080618 1.514458 7 H 3.358591 3.714594 1.116840 2.178241 3.768704 8 H 2.183768 1.115310 3.712882 3.360111 2.839433 9 C 2.841058 2.505479 1.526219 2.451339 3.404889 10 H 3.851488 3.274281 2.173448 3.421851 3.599837 11 H 3.268226 3.253610 2.162309 2.755177 4.478824 12 C 2.452873 1.522593 2.510732 2.842926 3.114875 13 H 3.421845 2.171808 3.273821 3.850631 3.171108 14 H 2.763004 2.159410 3.265363 3.277373 4.151871 15 C 3.655202 3.237895 3.944758 4.002056 1.503325 16 C 4.079174 4.089502 3.154787 3.623515 2.391601 17 O 4.242670 3.811477 5.011606 4.850378 2.505832 18 O 4.936666 5.159302 3.774039 4.236345 3.602147 19 O 4.197489 4.153917 4.042623 4.142548 2.389619 20 H 4.009468 2.905852 3.712609 4.343654 1.118775 21 H 4.423292 3.871843 2.826439 3.991816 2.199912 22 H 1.095042 2.234944 3.437121 2.176047 3.923217 23 H 2.175937 3.432350 2.238087 1.094919 4.317707 6 7 8 9 10 6 C 0.000000 7 H 2.662603 0.000000 8 H 3.945989 4.829115 0.000000 9 C 3.072677 2.198775 3.497241 0.000000 10 H 3.111864 2.534738 4.192831 1.119588 0.000000 11 H 4.080820 2.510161 4.176734 1.120335 1.808024 12 C 3.488939 3.495407 2.206420 1.526776 2.186091 13 H 3.711020 4.192162 2.535392 2.186095 2.309023 14 H 4.557441 4.172020 2.532506 2.181331 2.924366 15 C 2.392085 4.683122 3.492295 4.723396 5.031751 16 C 1.507064 3.350948 4.849954 4.370060 4.518699 17 O 3.603096 5.816988 3.717951 5.694501 6.064382 18 O 2.507030 3.618222 5.980938 5.116726 5.219885 19 O 2.391219 4.484800 4.633364 5.158176 5.429627 20 H 2.205920 4.515379 3.193604 3.830247 3.766636 21 H 1.121259 3.047657 4.695038 3.373465 3.019608 22 H 4.407241 4.327697 2.478465 3.866334 4.907101 23 H 3.841414 2.466759 4.331213 3.307772 4.244735 11 12 13 14 15 11 H 0.000000 12 C 2.179834 0.000000 13 H 2.927510 1.119752 0.000000 14 H 2.292030 1.120685 1.807960 0.000000 15 C 5.728908 4.393506 4.550663 5.323367 0.000000 16 C 5.265202 4.801393 5.132317 5.804673 2.281548 17 O 6.672296 5.116492 5.220840 5.931104 1.220259 18 O 5.884011 5.781710 6.175756 6.748412 3.403529 19 O 6.097626 5.207322 5.493626 6.163412 1.401518 20 H 4.941310 3.391905 3.058878 4.434788 2.160753 21 H 4.380857 3.932916 3.906072 5.033063 3.172096 22 H 4.151010 3.311888 4.247728 3.362390 4.154351 23 H 3.349977 3.866256 4.905077 4.157708 4.737131 16 17 18 19 20 16 C 0.000000 17 O 3.401646 0.000000 18 O 1.220208 4.421842 0.000000 19 O 1.399063 2.222345 2.222657 0.000000 20 H 3.181858 2.891023 4.348343 3.147290 0.000000 21 H 2.162270 4.338773 2.891699 3.140507 2.376096 22 H 4.830670 4.479826 5.645649 4.716290 4.801642 23 H 4.072831 5.550714 4.415275 4.627097 5.336855 21 22 23 21 H 0.000000 22 H 5.429285 0.000000 23 H 4.741071 2.615494 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 -1.531882 0.665699 1.464369 2 6 0 -1.510616 1.296476 0.128367 3 6 0 -1.356339 -1.297052 0.111589 4 6 0 -1.454375 -0.683990 1.457204 5 6 0 0.495305 0.735191 -0.908304 6 6 0 0.540303 -0.778470 -0.888545 7 1 0 -1.293525 -2.411749 0.140499 8 1 0 -1.536623 2.411229 0.152139 9 6 0 -2.528581 -0.820996 -0.741971 10 1 0 -2.408514 -1.202102 -1.787829 11 1 0 -3.473215 -1.258179 -0.327618 12 6 0 -2.614653 0.703341 -0.736263 13 1 0 -2.531666 1.103617 -1.778729 14 1 0 -3.604886 1.030065 -0.325626 15 6 0 1.713495 1.167410 -0.140721 16 6 0 1.785395 -1.112769 -0.108011 17 8 0 2.178069 2.255703 0.157313 18 8 0 2.315434 -2.163643 0.213908 19 8 0 2.449942 0.053782 0.285579 20 1 0 0.522276 1.158788 -1.943435 21 1 0 0.608220 -1.215626 -1.918838 22 1 0 -1.600500 1.289861 2.361493 23 1 0 -1.457439 -1.321678 2.347257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568412 0.6676596 0.5406688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.2643672608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.359278117265E-01 A.U. after 14 cycles Convg = 0.5255D-08 -V/T = 1.0008 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 -0.010947097 -0.010219493 -0.030396913 2 6 -0.003645379 0.001551493 0.005438673 3 6 -0.006925533 0.010747665 0.002542695 4 6 -0.012069953 0.008970563 -0.030312281 5 6 0.020858007 0.027497692 0.016585231 6 6 0.026746493 -0.037731580 0.019461844 7 1 -0.009902361 -0.008072045 -0.007227692 8 1 -0.012327698 0.008746577 -0.009015632 9 6 -0.027304413 -0.004936592 -0.007847487 10 1 0.000096456 -0.000408054 -0.000148105 11 1 -0.001076569 0.001592490 0.001050776 12 6 -0.027392237 0.004036903 -0.007591333 13 1 0.000097487 0.000318927 -0.000147166 14 1 -0.000882776 -0.001561453 0.001016537 15 6 0.021611926 -0.002030421 0.004961128 16 6 0.021112490 0.001444754 0.006023145 17 8 -0.001798023 -0.001676865 0.000252292 18 8 -0.001461354 0.001561346 0.000113934 19 8 -0.000251546 0.000468174 0.001034574 20 1 0.015527228 -0.005338639 0.016726724 21 1 0.016265426 0.005062223 0.017840360 22 1 -0.003192545 -0.000492034 -0.000128739 23 1 -0.003138029 0.000468373 -0.000232566 ------------------------------------------------------------------- Cartesian Forces: Max 0.037731580 RMS 0.012541658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032343953 RMS 0.007622772 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01981 -0.00185 0.00012 0.00167 0.00576 Eigenvalues --- 0.00635 0.00909 0.01050 0.01210 0.01447 Eigenvalues --- 0.01574 0.01728 0.01992 0.02073 0.02344 Eigenvalues --- 0.02533 0.02631 0.02785 0.03088 0.03258 Eigenvalues --- 0.03366 0.03740 0.04767 0.05407 0.05778 Eigenvalues --- 0.05872 0.06170 0.06306 0.06726 0.06796 Eigenvalues --- 0.07490 0.09108 0.10114 0.10281 0.10559 Eigenvalues --- 0.12857 0.14589 0.15665 0.16063 0.19169 Eigenvalues --- 0.24257 0.24962 0.25960 0.26226 0.28397 Eigenvalues --- 0.28596 0.30340 0.30876 0.32048 0.32301 Eigenvalues --- 0.32382 0.33189 0.35930 0.36676 0.37168 Eigenvalues --- 0.38061 0.38492 0.41198 0.43710 0.56287 Eigenvalues --- 0.69424 1.18792 1.19549 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R12 1 0.48898 0.44360 0.32823 0.31128 0.28326 R18 D67 D64 D7 D76 1 0.24841 0.09009 -0.08553 -0.08435 -0.08425 RFO step: Lambda0=3.185859554D-02 Lambda=-6.17050685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02798700 RMS(Int)= 0.00078427 Iteration 2 RMS(Cart)= 0.00079650 RMS(Int)= 0.00041635 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00041635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79222 -0.02558 0.00000 -0.04582 -0.04544 2.74678 R2 2.55478 0.01126 0.00000 0.01608 0.01644 2.57122 R3 2.06933 0.00042 0.00000 0.00253 0.00253 2.07186 R4 4.39679 -0.03146 0.00000 0.15776 0.15725 4.55404 R5 2.10763 0.00073 0.00000 -0.00595 -0.00598 2.10165 R6 2.87728 -0.01909 0.00000 -0.02319 -0.02280 2.85448 R7 5.49126 -0.02385 0.00000 0.09803 0.09810 5.58936 R8 2.80045 -0.02605 0.00000 -0.03660 -0.03667 2.76378 R9 4.16874 -0.03234 0.00000 -0.01311 -0.01284 4.15590 R10 2.11052 -0.00135 0.00000 -0.00241 -0.00223 2.10829 R11 2.88414 -0.01949 0.00000 -0.01623 -0.01647 2.86767 R12 5.34120 -0.02552 0.00000 -0.06072 -0.06090 5.28030 R13 2.06910 0.00035 0.00000 0.00230 0.00230 2.07140 R14 2.86191 -0.02842 0.00000 -0.05715 -0.05763 2.80428 R15 5.36575 -0.01861 0.00000 0.12168 0.12190 5.48765 R16 2.84087 -0.01365 0.00000 -0.01357 -0.01342 2.82745 R17 2.11418 0.00418 0.00000 -0.00724 -0.00727 2.10691 R18 5.03159 -0.01671 0.00000 -0.02669 -0.02692 5.00468 R19 2.84794 -0.01300 0.00000 -0.00518 -0.00529 2.84265 R20 2.11887 0.00512 0.00000 -0.00237 -0.00227 2.11661 R21 2.11571 0.00000 0.00000 0.00049 0.00049 2.11621 R22 2.11713 0.00021 0.00000 0.00189 0.00189 2.11902 R23 2.88519 -0.00123 0.00000 0.00041 0.00063 2.88582 R24 2.11602 0.00003 0.00000 0.00089 0.00089 2.11691 R25 2.11779 0.00029 0.00000 0.00262 0.00262 2.12041 R26 2.30596 0.00232 0.00000 0.00057 0.00057 2.30653 R27 2.64848 -0.00180 0.00000 0.00687 0.00687 2.65536 R28 2.30586 0.00202 0.00000 0.00048 0.00048 2.30634 R29 2.64385 -0.00213 0.00000 0.00105 0.00089 2.64474 A1 2.00487 0.00160 0.00000 0.01073 0.01073 2.01560 A2 2.09247 -0.00108 0.00000 0.00429 0.00424 2.09671 A3 2.18582 -0.00050 0.00000 -0.01509 -0.01512 2.17070 A4 1.88840 -0.00944 0.00000 -0.04448 -0.04383 1.84457 A5 1.99005 0.00289 0.00000 0.03075 0.02906 2.01911 A6 1.91423 0.00970 0.00000 0.04044 0.03834 1.95256 A7 2.25816 -0.00714 0.00000 -0.04860 -0.04814 2.21002 A8 1.85266 -0.00951 0.00000 -0.04919 -0.04849 1.80417 A9 1.96552 -0.00148 0.00000 0.02252 0.02051 1.98603 A10 1.64975 0.00259 0.00000 -0.01381 -0.01325 1.63649 A11 1.65483 -0.00934 0.00000 -0.04129 -0.04089 1.61394 A12 1.95120 -0.01022 0.00000 -0.02163 -0.02102 1.93017 A13 1.97481 0.00254 0.00000 0.01401 0.01386 1.98867 A14 1.90495 0.01038 0.00000 0.02929 0.02801 1.93296 A15 2.32726 -0.00741 0.00000 -0.01228 -0.01190 2.31536 A16 1.91079 -0.01029 0.00000 -0.02364 -0.02311 1.88768 A17 1.94872 -0.00167 0.00000 0.00481 0.00455 1.95327 A18 1.57905 0.00348 0.00000 -0.02158 -0.02158 1.55747 A19 1.69422 -0.00963 0.00000 -0.02137 -0.02092 1.67331 A20 2.00601 0.00102 0.00000 0.01227 0.01187 2.01788 A21 2.18581 -0.00010 0.00000 -0.01521 -0.01503 2.17078 A22 2.09136 -0.00091 0.00000 0.00292 0.00310 2.09446 A23 1.83477 0.00347 0.00000 -0.01196 -0.01234 1.82243 A24 1.98424 -0.01144 0.00000 -0.02962 -0.02939 1.95485 A25 2.22226 0.00438 0.00000 -0.02095 -0.02120 2.20106 A26 1.83032 0.00490 0.00000 0.01242 0.01210 1.84241 A27 1.97119 0.00023 0.00000 0.03131 0.03065 2.00184 A28 1.79208 -0.01092 0.00000 -0.02097 -0.02097 1.77111 A29 1.71056 -0.00087 0.00000 -0.02563 -0.02504 1.68552 A30 1.92199 0.00113 0.00000 0.02666 0.02544 1.94744 A31 1.78782 0.00612 0.00000 0.02510 0.02487 1.81269 A32 2.00795 -0.01167 0.00000 -0.03831 -0.03843 1.96952 A33 2.21139 0.00665 0.00000 0.02779 0.02763 2.23902 A34 1.82659 0.00347 0.00000 0.00836 0.00880 1.83539 A35 1.96004 0.00107 0.00000 0.01816 0.01770 1.97774 A36 1.80573 -0.01093 0.00000 -0.03649 -0.03651 1.76922 A37 1.72914 -0.00244 0.00000 -0.04024 -0.03993 1.68922 A38 1.91705 0.00098 0.00000 0.02141 0.02061 1.93765 A39 1.91122 0.00015 0.00000 0.00002 0.00020 1.91142 A40 1.89553 -0.00237 0.00000 -0.00543 -0.00529 1.89024 A41 1.93117 0.00193 0.00000 0.01106 0.01048 1.94166 A42 1.87872 0.00054 0.00000 -0.00005 -0.00015 1.87857 A43 1.92772 0.00079 0.00000 0.00063 0.00096 1.92867 A44 1.91844 -0.00114 0.00000 -0.00666 -0.00665 1.91179 A45 1.92856 0.00212 0.00000 0.00862 0.00868 1.93724 A46 1.91312 -0.00022 0.00000 0.00233 0.00222 1.91535 A47 1.89553 -0.00206 0.00000 -0.00616 -0.00612 1.88941 A48 1.92755 0.00093 0.00000 0.00040 0.00049 1.92805 A49 1.92011 -0.00141 0.00000 -0.00461 -0.00477 1.91535 A50 1.87800 0.00054 0.00000 -0.00095 -0.00094 1.87706 A51 2.33177 0.00163 0.00000 0.00848 0.00837 2.34015 A52 1.93120 -0.00161 0.00000 -0.00704 -0.00685 1.92436 A53 2.02007 -0.00002 0.00000 -0.00133 -0.00144 2.01863 A54 2.32753 0.00099 0.00000 0.00353 0.00362 2.33115 A55 1.93175 -0.00087 0.00000 -0.00656 -0.00674 1.92501 A56 2.02367 -0.00013 0.00000 0.00307 0.00316 2.02683 A57 1.90432 -0.00587 0.00000 -0.00733 -0.00748 1.89684 D1 -1.05652 -0.00039 0.00000 0.00789 0.00774 -1.04877 D2 -3.10362 -0.00336 0.00000 0.03485 0.03556 -3.06806 D3 0.95711 -0.01173 0.00000 -0.05353 -0.05438 0.90274 D4 -1.03492 -0.00259 0.00000 0.00249 0.00252 -1.03240 D5 2.07920 0.00191 0.00000 -0.00524 -0.00546 2.07374 D6 0.03210 -0.00105 0.00000 0.02172 0.02235 0.05445 D7 -2.19035 -0.00943 0.00000 -0.06666 -0.06758 -2.25793 D8 2.10079 -0.00029 0.00000 -0.01064 -0.01068 2.09011 D9 0.00387 -0.00038 0.00000 0.00518 0.00486 0.00873 D10 -3.14010 0.00232 0.00000 -0.00474 -0.00477 3.13831 D11 -3.13149 -0.00283 0.00000 0.01903 0.01862 -3.11287 D12 0.00772 -0.00012 0.00000 0.00912 0.00899 0.01671 D13 0.96855 0.00142 0.00000 -0.00594 -0.00529 0.96326 D14 -1.02346 -0.00090 0.00000 0.00098 0.00149 -1.02197 D15 -1.08498 -0.00020 0.00000 -0.00513 -0.00563 -1.09061 D16 -3.07698 -0.00252 0.00000 0.00179 0.00114 -3.07584 D17 -0.91198 0.01062 0.00000 0.05370 0.05462 -0.85736 D18 -3.04024 0.00821 0.00000 0.04603 0.04677 -2.99347 D19 1.19563 0.00887 0.00000 0.04940 0.05015 1.24578 D20 1.12428 -0.00078 0.00000 -0.00505 -0.00490 1.11938 D21 -1.00398 -0.00319 0.00000 -0.01272 -0.01275 -1.01673 D22 -3.05130 -0.00253 0.00000 -0.00935 -0.00936 -3.06066 D23 3.13509 0.00004 0.00000 -0.03773 -0.03802 3.09707 D24 1.00683 -0.00236 0.00000 -0.04540 -0.04587 0.96096 D25 -1.04049 -0.00170 0.00000 -0.04203 -0.04248 -1.08297 D26 1.44316 0.00143 0.00000 -0.00795 -0.00786 1.43530 D27 -0.68510 -0.00098 0.00000 -0.01562 -0.01572 -0.70081 D28 -2.73241 -0.00032 0.00000 -0.01225 -0.01233 -2.74474 D29 1.15571 -0.00052 0.00000 0.02315 0.02344 1.17915 D30 -1.98364 -0.00307 0.00000 0.03251 0.03265 -1.95099 D31 3.14117 0.00442 0.00000 0.00824 0.00827 -3.13374 D32 0.00182 0.00187 0.00000 0.01760 0.01748 0.01930 D33 -0.96078 0.01201 0.00000 0.04704 0.04749 -0.91329 D34 2.18306 0.00947 0.00000 0.05640 0.05670 2.23976 D35 1.14153 0.00225 0.00000 0.03751 0.03720 1.17873 D36 -1.99782 -0.00030 0.00000 0.04688 0.04641 -1.95142 D37 -1.00833 -0.00019 0.00000 -0.00724 -0.00698 -1.01532 D38 0.96203 0.00250 0.00000 0.00103 0.00085 0.96288 D39 1.10477 -0.00080 0.00000 -0.00055 -0.00067 1.10410 D40 3.07514 0.00189 0.00000 0.00771 0.00716 3.08230 D41 3.04855 -0.00832 0.00000 -0.03440 -0.03463 3.01392 D42 -1.18752 -0.00894 0.00000 -0.03755 -0.03771 -1.22523 D43 0.91963 -0.01068 0.00000 -0.04243 -0.04288 0.87675 D44 0.90767 0.00425 0.00000 -0.01133 -0.01144 0.89623 D45 2.95479 0.00363 0.00000 -0.01448 -0.01452 2.94027 D46 -1.22124 0.00189 0.00000 -0.01936 -0.01969 -1.24094 D47 -1.03827 0.00146 0.00000 0.00883 0.00879 -1.02948 D48 1.00884 0.00083 0.00000 0.00567 0.00571 1.01455 D49 3.11600 -0.00090 0.00000 0.00079 0.00054 3.11653 D50 0.59076 0.00109 0.00000 -0.02255 -0.02249 0.56827 D51 2.63787 0.00047 0.00000 -0.02571 -0.02557 2.61230 D52 -1.53816 -0.00127 0.00000 -0.03058 -0.03075 -1.56890 D53 0.00416 -0.00009 0.00000 0.00418 0.00411 0.00827 D54 -0.00821 0.00136 0.00000 0.00842 0.00842 0.00021 D55 -2.09691 0.00882 0.00000 0.03249 0.03243 -2.06448 D56 2.10750 0.00495 0.00000 -0.00799 -0.00813 2.09937 D57 0.02065 -0.00150 0.00000 0.00392 0.00383 0.02448 D58 0.00828 -0.00005 0.00000 0.00816 0.00814 0.01642 D59 -2.08042 0.00741 0.00000 0.03223 0.03214 -2.04828 D60 2.12399 0.00353 0.00000 -0.00825 -0.00842 2.11558 D61 2.10128 -0.00918 0.00000 -0.02919 -0.02931 2.07197 D62 2.08891 -0.00773 0.00000 -0.02495 -0.02500 2.06391 D63 0.00021 -0.00027 0.00000 -0.00089 -0.00100 -0.00079 D64 -2.07857 -0.00414 0.00000 -0.04137 -0.04155 -2.12012 D65 -2.08879 -0.00454 0.00000 0.02844 0.02872 -2.06007 D66 -2.10116 -0.00309 0.00000 0.03268 0.03303 -2.06813 D67 2.09332 0.00437 0.00000 0.05674 0.05703 2.15036 D68 0.01455 0.00050 0.00000 0.01626 0.01647 0.03102 D69 -1.14683 0.00157 0.00000 -0.01045 -0.01062 -1.15745 D70 2.01403 0.00149 0.00000 -0.01807 -0.01830 1.99573 D71 -3.14148 0.00007 0.00000 0.01089 0.01117 -3.13031 D72 0.01938 -0.00001 0.00000 0.00327 0.00350 0.02288 D73 -0.79140 0.00160 0.00000 -0.01924 -0.01924 -0.81064 D74 2.36946 0.00151 0.00000 -0.02687 -0.02691 2.34255 D75 1.01610 -0.00372 0.00000 -0.04826 -0.04854 0.96756 D76 -2.10623 -0.00381 0.00000 -0.05588 -0.05621 -2.16244 D77 1.19908 -0.00308 0.00000 -0.02115 -0.02083 1.17825 D78 -1.96730 -0.00352 0.00000 -0.01907 -0.01864 -1.98594 D79 -3.13659 0.00092 0.00000 -0.00386 -0.00403 -3.14062 D80 -0.01978 0.00047 0.00000 -0.00178 -0.00184 -0.02162 D81 0.80346 -0.00249 0.00000 -0.02001 -0.02013 0.78333 D82 -2.36292 -0.00294 0.00000 -0.01794 -0.01794 -2.38086 D83 -1.02904 0.00469 0.00000 0.03355 0.03372 -0.99532 D84 2.08777 0.00424 0.00000 0.03563 0.03591 2.12368 D85 -0.00725 0.00030 0.00000 -0.00962 -0.00949 -0.01674 D86 2.11249 0.00205 0.00000 -0.00069 -0.00051 2.11198 D87 -2.10013 0.00241 0.00000 -0.00449 -0.00432 -2.10446 D88 -2.12645 -0.00172 0.00000 -0.01746 -0.01747 -2.14392 D89 -0.00671 0.00004 0.00000 -0.00853 -0.00849 -0.01520 D90 2.06385 0.00040 0.00000 -0.01233 -0.01230 2.05155 D91 2.08622 -0.00216 0.00000 -0.01364 -0.01374 2.07248 D92 -2.07722 -0.00040 0.00000 -0.00471 -0.00476 -2.08198 D93 -0.00666 -0.00005 0.00000 -0.00851 -0.00857 -0.01523 D94 -0.03258 0.00049 0.00000 -0.00426 -0.00449 -0.03707 D95 3.12450 0.00040 0.00000 -0.01053 -0.01074 3.11376 D96 0.03272 -0.00066 0.00000 0.00365 0.00381 0.03653 D97 -3.12891 -0.00100 0.00000 0.00536 0.00561 -3.12329 Item Value Threshold Converged? Maximum Force 0.032344 0.000450 NO RMS Force 0.007623 0.000300 NO Maximum Displacement 0.164990 0.001800 NO RMS Displacement 0.027963 0.001200 NO Predicted change in Energy=-8.965358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965029 -0.685511 1.445180 2 6 0 1.162091 -1.332158 0.158413 3 6 0 1.072991 1.283987 0.095949 4 6 0 0.924187 0.674214 1.416946 5 6 0 -0.704844 -0.652064 -1.205261 6 6 0 -0.670328 0.830971 -1.165848 7 1 0 1.043308 2.399203 0.106124 8 1 0 1.123175 -2.443592 0.166462 9 6 0 2.312449 0.756766 -0.603054 10 1 0 2.335251 1.132078 -1.657891 11 1 0 3.214277 1.166195 -0.077250 12 6 0 2.355356 -0.769522 -0.577286 13 1 0 2.384267 -1.178264 -1.619875 14 1 0 3.285809 -1.113724 -0.053045 15 6 0 -2.015068 -1.039450 -0.595402 16 6 0 -1.972075 1.238042 -0.531368 17 8 0 -2.561712 -2.105958 -0.364080 18 8 0 -2.471663 2.316498 -0.254102 19 8 0 -2.743663 0.107778 -0.238364 20 1 0 -0.578640 -1.094137 -2.220991 21 1 0 -0.552529 1.298696 -2.176734 22 1 0 0.842755 -1.289745 2.351822 23 1 0 0.779742 1.307531 2.299872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453532 0.000000 3 C 2.389770 2.618408 0.000000 4 C 1.360631 2.380343 1.462531 0.000000 5 C 3.132800 2.409892 2.932941 3.359870 0.000000 6 C 3.433886 3.128986 2.199208 3.039387 1.483960 7 H 3.363727 3.733618 1.115657 2.169800 3.753132 8 H 2.179674 1.112143 3.728584 3.365118 2.903937 9 C 2.844462 2.503350 1.517506 2.452445 3.384008 10 H 3.848401 3.278373 2.166179 3.413995 3.553902 11 H 3.287206 3.241724 2.151506 2.778341 4.465197 12 C 2.455695 1.510528 2.512889 2.847733 3.126176 13 H 3.413444 2.163262 3.275085 3.845229 3.160917 14 H 2.795364 2.145368 3.266157 3.306788 4.179239 15 C 3.629081 3.278453 3.925868 3.952899 1.496223 16 C 4.029066 4.111535 3.109351 3.535840 2.373289 17 O 4.210581 3.839071 4.991435 4.801344 2.503867 18 O 4.869340 5.165949 3.708529 4.125688 3.583115 19 O 4.149461 4.181598 4.007753 4.063746 2.380973 20 H 3.998837 2.957763 3.708312 4.315106 1.114928 21 H 4.399809 3.913340 2.794212 3.935124 2.184587 22 H 1.096380 2.216939 3.430170 2.176639 3.931226 23 H 2.176476 3.420527 2.223472 1.096137 4.281351 6 7 8 9 10 6 C 0.000000 7 H 2.648361 0.000000 8 H 3.964147 4.843829 0.000000 9 C 3.036313 2.193457 3.499831 0.000000 10 H 3.060438 2.527147 4.193186 1.119848 0.000000 11 H 4.048156 2.503405 4.178835 1.121337 1.808943 12 C 3.473147 3.497048 2.207701 1.527109 2.187280 13 H 3.684252 4.192316 2.526343 2.187104 2.311175 14 H 4.546557 4.170708 2.548277 2.179145 2.919370 15 C 2.373228 4.655120 3.521451 4.685494 4.976917 16 C 1.504266 3.293513 4.860243 4.312065 4.453464 17 O 3.584092 5.789105 3.738162 5.657715 6.011578 18 O 2.506568 3.534350 5.979815 5.044032 5.145863 19 O 2.383685 4.439646 4.650356 5.110621 5.372115 20 H 2.197220 4.499957 3.227558 3.794991 3.709971 21 H 1.120060 2.994871 4.722634 3.313345 2.938747 22 H 4.377311 4.323392 2.487126 3.883233 4.916357 23 H 3.786955 2.464497 4.329008 3.328591 4.256088 11 12 13 14 15 11 H 0.000000 12 C 2.175956 0.000000 13 H 2.926619 1.120221 0.000000 14 H 2.281170 1.122072 1.808839 0.000000 15 C 5.699070 4.378790 4.519177 5.329068 0.000000 16 C 5.206690 4.770648 5.099127 5.779700 2.278798 17 O 6.644645 5.099909 5.186554 5.939256 1.220560 18 O 5.803825 5.738300 6.136673 6.704874 3.404021 19 O 6.053367 5.185029 5.464261 6.154750 1.405155 20 H 4.908253 3.378680 3.024440 4.431065 2.169989 21 H 4.314419 3.910442 3.882035 5.006262 3.179081 22 H 4.190005 3.337404 4.261814 3.432619 4.112899 23 H 3.405532 3.882622 4.911018 4.204649 4.658530 16 17 18 19 20 16 C 0.000000 17 O 3.399705 0.000000 18 O 1.220465 4.424740 0.000000 19 O 1.399534 2.224756 2.225461 0.000000 20 H 3.199304 2.899046 4.368595 3.172181 0.000000 21 H 2.173940 4.349046 2.900950 3.158581 2.393385 22 H 4.756654 4.430883 5.548080 4.639454 4.792624 23 H 3.948829 5.469357 4.255870 4.505157 5.296359 21 22 23 21 H 0.000000 22 H 5.399506 0.000000 23 H 4.670656 2.598560 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 -1.498188 0.656529 1.472749 2 6 0 -1.554400 1.309306 0.175260 3 6 0 -1.337255 -1.299238 0.108902 4 6 0 -1.391297 -0.699542 1.441734 5 6 0 0.504644 0.730455 -0.935079 6 6 0 0.533726 -0.753003 -0.909713 7 1 0 -1.257735 -2.412035 0.116004 8 1 0 -1.568203 2.421185 0.195226 9 6 0 -2.497318 -0.819758 -0.743843 10 1 0 -2.364228 -1.182830 -1.794807 11 1 0 -3.440459 -1.275673 -0.343814 12 6 0 -2.613618 0.702634 -0.714516 13 1 0 -2.524361 1.122342 -1.749298 14 1 0 -3.619675 0.998265 -0.315146 15 6 0 1.704276 1.168858 -0.155740 16 6 0 1.758393 -1.108877 -0.111991 17 8 0 2.166057 2.255951 0.152084 18 8 0 2.266526 -2.167097 0.221933 19 8 0 2.431902 0.051258 0.286969 20 1 0 0.492491 1.178761 -1.955832 21 1 0 0.571243 -1.213191 -1.930180 22 1 0 -1.523899 1.254549 2.391313 23 1 0 -1.334836 -1.336446 2.332061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536416 0.6782509 0.5479658 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.2970196437 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.265421570038E-01 A.U. after 15 cycles Convg = 0.4036D-08 -V/T = 1.0006 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 -0.008345218 -0.010473434 -0.025341856 2 6 -0.000552572 0.000082238 0.007706440 3 6 -0.005066764 0.011717350 0.003613586 4 6 -0.009274032 0.008903258 -0.025427052 5 6 0.014224807 0.022089916 0.010342747 6 6 0.021061132 -0.029570367 0.012294377 7 1 -0.009347681 -0.007178029 -0.006739230 8 1 -0.011128268 0.007337214 -0.008247618 9 6 -0.022508799 -0.005680645 -0.008163579 10 1 0.000213220 -0.000608868 -0.000252017 11 1 -0.000744138 0.001568183 0.000564151 12 6 -0.023183535 0.004483310 -0.008443348 13 1 0.000246767 0.000441045 -0.000245806 14 1 -0.000582454 -0.001530151 0.000596156 15 6 0.017521054 -0.003278106 0.006426652 16 6 0.016848792 0.002244833 0.006931170 17 8 -0.001520545 -0.001045900 -0.000205871 18 8 -0.001124042 0.001008735 -0.000130058 19 8 -0.000034721 0.000368583 0.001319886 20 1 0.015542903 -0.005902479 0.016075773 21 1 0.016235550 0.005205114 0.017891525 22 1 -0.004288568 -0.000202029 -0.000271958 23 1 -0.004192888 0.000020230 -0.000294070 ------------------------------------------------------------------- Cartesian Forces: Max 0.029570367 RMS 0.010558699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026448356 RMS 0.006355692 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03108 0.00012 0.00061 0.00167 0.00582 Eigenvalues --- 0.00636 0.00909 0.01068 0.01207 0.01413 Eigenvalues --- 0.01571 0.01726 0.01991 0.02069 0.02346 Eigenvalues --- 0.02525 0.02629 0.02779 0.03085 0.03258 Eigenvalues --- 0.03370 0.03736 0.04755 0.05393 0.05768 Eigenvalues --- 0.05854 0.06166 0.06292 0.06722 0.06788 Eigenvalues --- 0.07429 0.09102 0.10109 0.10270 0.10541 Eigenvalues --- 0.12839 0.14580 0.15661 0.16042 0.19160 Eigenvalues --- 0.24245 0.24941 0.25943 0.26217 0.28367 Eigenvalues --- 0.28572 0.30330 0.30873 0.32033 0.32300 Eigenvalues --- 0.32382 0.33154 0.35928 0.36675 0.37160 Eigenvalues --- 0.38059 0.38469 0.41195 0.43662 0.56280 Eigenvalues --- 0.69221 1.18792 1.19548 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R12 1 0.50036 0.41272 0.33584 0.30110 0.22824 R18 D67 D64 D7 D76 1 0.21457 0.10701 -0.09947 -0.09937 -0.09771 RFO step: Lambda0=1.570216959D-02 Lambda=-5.45671854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04062484 RMS(Int)= 0.00146268 Iteration 2 RMS(Cart)= 0.00147415 RMS(Int)= 0.00078678 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00078677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74678 -0.02048 0.00000 -0.06188 -0.06156 2.68522 R2 2.57122 0.01148 0.00000 0.02850 0.02927 2.60049 R3 2.07186 0.00036 0.00000 0.00336 0.00336 2.07521 R4 4.55404 -0.02539 0.00000 0.09648 0.09608 4.65012 R5 2.10165 0.00050 0.00000 -0.00577 -0.00541 2.09624 R6 2.85448 -0.01338 0.00000 -0.02349 -0.02330 2.83118 R7 5.58936 -0.02074 0.00000 0.00658 0.00662 5.59598 R8 2.76378 -0.02091 0.00000 -0.05988 -0.05952 2.70427 R9 4.15590 -0.02645 0.00000 0.04293 0.04312 4.19902 R10 2.10829 -0.00141 0.00000 -0.00769 -0.00747 2.10082 R11 2.86767 -0.01396 0.00000 -0.02403 -0.02401 2.84366 R12 5.28030 -0.02276 0.00000 -0.04503 -0.04533 5.23497 R13 2.07140 0.00033 0.00000 0.00332 0.00332 2.07472 R14 2.80428 -0.02158 0.00000 -0.07643 -0.07713 2.72714 R15 5.48765 -0.01539 0.00000 0.06034 0.06004 5.54769 R16 2.82745 -0.00973 0.00000 -0.01293 -0.01276 2.81469 R17 2.10691 0.00294 0.00000 -0.01045 -0.01033 2.09658 R18 5.00468 -0.01427 0.00000 0.00826 0.00815 5.01283 R19 2.84265 -0.00915 0.00000 -0.00840 -0.00840 2.83425 R20 2.11661 0.00340 0.00000 -0.00936 -0.00905 2.10755 R21 2.11621 0.00004 0.00000 0.00086 0.00086 2.11707 R22 2.11902 0.00024 0.00000 0.00300 0.00300 2.12202 R23 2.88582 -0.00056 0.00000 -0.00031 -0.00003 2.88579 R24 2.11691 0.00007 0.00000 0.00091 0.00091 2.11782 R25 2.12041 0.00026 0.00000 0.00323 0.00323 2.12364 R26 2.30653 0.00156 0.00000 0.00028 0.00028 2.30680 R27 2.65536 -0.00084 0.00000 0.00708 0.00686 2.66222 R28 2.30634 0.00132 0.00000 0.00026 0.00026 2.30661 R29 2.64474 -0.00116 0.00000 0.00378 0.00347 2.64820 A1 2.01560 0.00133 0.00000 0.01646 0.01576 2.03136 A2 2.09671 -0.00060 0.00000 0.00717 0.00742 2.10414 A3 2.17070 -0.00071 0.00000 -0.02398 -0.02371 2.14699 A4 1.84457 -0.00809 0.00000 -0.05294 -0.05148 1.79309 A5 2.01911 0.00241 0.00000 0.03212 0.02994 2.04905 A6 1.95256 0.00794 0.00000 0.05152 0.04778 2.00034 A7 2.21002 -0.00615 0.00000 -0.04885 -0.04808 2.16194 A8 1.80417 -0.00840 0.00000 -0.05904 -0.05766 1.74652 A9 1.98603 -0.00108 0.00000 0.01818 0.01527 2.00130 A10 1.63649 0.00183 0.00000 -0.02541 -0.02468 1.61181 A11 1.61394 -0.00824 0.00000 -0.05290 -0.05183 1.56211 A12 1.93017 -0.00873 0.00000 -0.04713 -0.04575 1.88442 A13 1.98867 0.00233 0.00000 0.03150 0.02984 2.01851 A14 1.93296 0.00853 0.00000 0.04924 0.04586 1.97882 A15 2.31536 -0.00628 0.00000 -0.03788 -0.03710 2.27826 A16 1.88768 -0.00896 0.00000 -0.05254 -0.05131 1.83637 A17 1.95327 -0.00090 0.00000 0.02040 0.01828 1.97155 A18 1.55747 0.00237 0.00000 -0.03103 -0.03035 1.52713 A19 1.67331 -0.00831 0.00000 -0.04543 -0.04443 1.62888 A20 2.01788 0.00095 0.00000 0.01616 0.01550 2.03338 A21 2.17078 -0.00044 0.00000 -0.02367 -0.02343 2.14735 A22 2.09446 -0.00049 0.00000 0.00729 0.00752 2.10198 A23 1.82243 0.00274 0.00000 0.00359 0.00293 1.82536 A24 1.95485 -0.00989 0.00000 -0.05399 -0.05371 1.90114 A25 2.20106 0.00349 0.00000 -0.00017 -0.00074 2.20033 A26 1.84241 0.00394 0.00000 0.01562 0.01536 1.85778 A27 2.00184 0.00078 0.00000 0.04015 0.03869 2.04053 A28 1.77111 -0.00937 0.00000 -0.04585 -0.04563 1.72548 A29 1.68552 -0.00140 0.00000 -0.05149 -0.05024 1.63527 A30 1.94744 0.00134 0.00000 0.03875 0.03608 1.98351 A31 1.81269 0.00525 0.00000 0.01944 0.01894 1.83163 A32 1.96952 -0.01021 0.00000 -0.05545 -0.05537 1.91415 A33 2.23902 0.00572 0.00000 0.01843 0.01794 2.25695 A34 1.83539 0.00282 0.00000 0.01257 0.01284 1.84823 A35 1.97774 0.00139 0.00000 0.03807 0.03683 2.01457 A36 1.76922 -0.00946 0.00000 -0.04882 -0.04863 1.72059 A37 1.68922 -0.00287 0.00000 -0.05853 -0.05743 1.63179 A38 1.93765 0.00125 0.00000 0.03718 0.03479 1.97244 A39 1.91142 0.00022 0.00000 0.00200 0.00219 1.91361 A40 1.89024 -0.00191 0.00000 -0.00768 -0.00743 1.88281 A41 1.94166 0.00170 0.00000 0.01340 0.01260 1.95426 A42 1.87857 0.00036 0.00000 -0.00108 -0.00122 1.87736 A43 1.92867 0.00070 0.00000 0.00077 0.00121 1.92989 A44 1.91179 -0.00117 0.00000 -0.00808 -0.00810 1.90369 A45 1.93724 0.00194 0.00000 0.01450 0.01384 1.95108 A46 1.91535 -0.00007 0.00000 0.00232 0.00240 1.91775 A47 1.88941 -0.00176 0.00000 -0.00951 -0.00926 1.88015 A48 1.92805 0.00078 0.00000 0.00140 0.00179 1.92983 A49 1.91535 -0.00137 0.00000 -0.00818 -0.00823 1.90712 A50 1.87706 0.00037 0.00000 -0.00131 -0.00141 1.87565 A51 2.34015 0.00148 0.00000 0.00973 0.00959 2.34973 A52 1.92436 -0.00155 0.00000 -0.01017 -0.00990 1.91446 A53 2.01863 0.00008 0.00000 0.00050 0.00036 2.01899 A54 2.33115 0.00095 0.00000 0.00675 0.00673 2.33789 A55 1.92501 -0.00101 0.00000 -0.00936 -0.00935 1.91566 A56 2.02683 0.00005 0.00000 0.00272 0.00271 2.02954 A57 1.89684 -0.00419 0.00000 -0.00898 -0.00932 1.88751 D1 -1.04877 -0.00048 0.00000 -0.00901 -0.00929 -1.05807 D2 -3.06806 -0.00218 0.00000 0.02792 0.02870 -3.03936 D3 0.90274 -0.01106 0.00000 -0.08324 -0.08461 0.81813 D4 -1.03240 -0.00238 0.00000 -0.02133 -0.02073 -1.05313 D5 2.07374 0.00109 0.00000 -0.02887 -0.02919 2.04455 D6 0.05445 -0.00061 0.00000 0.00806 0.00881 0.06326 D7 -2.25793 -0.00949 0.00000 -0.10310 -0.10451 -2.36244 D8 2.09011 -0.00080 0.00000 -0.04119 -0.04063 2.04948 D9 0.00873 -0.00028 0.00000 0.00305 0.00299 0.01173 D10 3.13831 0.00155 0.00000 -0.01845 -0.01806 3.12025 D11 -3.11287 -0.00194 0.00000 0.02345 0.02303 -3.08984 D12 0.01671 -0.00010 0.00000 0.00195 0.00198 0.01869 D13 0.96326 0.00145 0.00000 0.00202 0.00248 0.96574 D14 -1.02197 -0.00015 0.00000 0.00649 0.00710 -1.01487 D15 -1.09061 -0.00036 0.00000 -0.00753 -0.00802 -1.09863 D16 -3.07584 -0.00197 0.00000 -0.00306 -0.00339 -3.07923 D17 -0.85736 0.01004 0.00000 0.07942 0.08087 -0.77649 D18 -2.99347 0.00781 0.00000 0.06638 0.06750 -2.92597 D19 1.24578 0.00842 0.00000 0.07210 0.07315 1.31893 D20 1.11938 -0.00045 0.00000 0.00836 0.00871 1.12809 D21 -1.01673 -0.00268 0.00000 -0.00468 -0.00466 -1.02139 D22 -3.06066 -0.00207 0.00000 0.00104 0.00098 -3.05968 D23 3.09707 -0.00028 0.00000 -0.03600 -0.03596 3.06111 D24 0.96096 -0.00251 0.00000 -0.04904 -0.04933 0.91163 D25 -1.08297 -0.00191 0.00000 -0.04333 -0.04369 -1.12666 D26 1.43530 0.00149 0.00000 0.01395 0.01387 1.44917 D27 -0.70081 -0.00074 0.00000 0.00091 0.00050 -0.70032 D28 -2.74474 -0.00014 0.00000 0.00663 0.00614 -2.73860 D29 1.17915 -0.00030 0.00000 0.01177 0.01233 1.19148 D30 -1.95099 -0.00205 0.00000 0.03250 0.03303 -1.91796 D31 -3.13374 0.00319 0.00000 -0.01879 -0.01936 3.13008 D32 0.01930 0.00144 0.00000 0.00194 0.00134 0.02064 D33 -0.91329 0.01106 0.00000 0.07626 0.07748 -0.83580 D34 2.23976 0.00932 0.00000 0.09698 0.09818 2.33794 D35 1.17873 0.00207 0.00000 0.02692 0.02625 1.20497 D36 -1.95142 0.00032 0.00000 0.04765 0.04695 -1.90447 D37 -1.01532 -0.00006 0.00000 0.00085 0.00058 -1.01474 D38 0.96288 0.00162 0.00000 0.00163 0.00084 0.96372 D39 1.10410 -0.00065 0.00000 -0.00108 -0.00059 1.10351 D40 3.08230 0.00103 0.00000 -0.00030 -0.00032 3.08198 D41 3.01392 -0.00777 0.00000 -0.06166 -0.06256 2.95136 D42 -1.22523 -0.00830 0.00000 -0.06621 -0.06701 -1.29224 D43 0.87675 -0.00993 0.00000 -0.07294 -0.07417 0.80258 D44 0.89623 0.00352 0.00000 0.00000 -0.00030 0.89593 D45 2.94027 0.00299 0.00000 -0.00455 -0.00476 2.93551 D46 -1.24094 0.00136 0.00000 -0.01128 -0.01191 -1.25285 D47 -1.02948 0.00156 0.00000 0.03698 0.03739 -0.99209 D48 1.01455 0.00103 0.00000 0.03243 0.03293 1.04749 D49 3.11653 -0.00060 0.00000 0.02570 0.02577 -3.14088 D50 0.56827 0.00066 0.00000 -0.01274 -0.01242 0.55584 D51 2.61230 0.00014 0.00000 -0.01729 -0.01688 2.59542 D52 -1.56890 -0.00150 0.00000 -0.02402 -0.02404 -1.59294 D53 0.00827 -0.00007 0.00000 0.00150 0.00147 0.00974 D54 0.00021 0.00107 0.00000 0.00452 0.00449 0.00470 D55 -2.06448 0.00784 0.00000 0.04966 0.04973 -2.01475 D56 2.09937 0.00360 0.00000 -0.02678 -0.02717 2.07220 D57 0.02448 -0.00117 0.00000 -0.00086 -0.00091 0.02357 D58 0.01642 -0.00003 0.00000 0.00216 0.00211 0.01853 D59 -2.04828 0.00674 0.00000 0.04730 0.04735 -2.00092 D60 2.11558 0.00250 0.00000 -0.02913 -0.02955 2.08603 D61 2.07197 -0.00823 0.00000 -0.05088 -0.05109 2.02088 D62 2.06391 -0.00710 0.00000 -0.04786 -0.04807 2.01584 D63 -0.00079 -0.00033 0.00000 -0.00272 -0.00282 -0.00361 D64 -2.12012 -0.00457 0.00000 -0.07916 -0.07972 -2.19984 D65 -2.06007 -0.00314 0.00000 0.03528 0.03581 -2.02426 D66 -2.06813 -0.00201 0.00000 0.03829 0.03883 -2.02931 D67 2.15036 0.00477 0.00000 0.08343 0.08407 2.23443 D68 0.03102 0.00052 0.00000 0.00700 0.00717 0.03819 D69 -1.15745 0.00112 0.00000 0.00140 0.00104 -1.15641 D70 1.99573 0.00095 0.00000 -0.00577 -0.00631 1.98942 D71 -3.13031 0.00038 0.00000 0.01409 0.01463 -3.11568 D72 0.02288 0.00021 0.00000 0.00691 0.00728 0.03015 D73 -0.81064 0.00125 0.00000 -0.00382 -0.00366 -0.81430 D74 2.34255 0.00108 0.00000 -0.01100 -0.01101 2.33154 D75 0.96756 -0.00410 0.00000 -0.07041 -0.07114 0.89642 D76 -2.16244 -0.00428 0.00000 -0.07758 -0.07849 -2.24093 D77 1.17825 -0.00247 0.00000 -0.01300 -0.01262 1.16563 D78 -1.98594 -0.00269 0.00000 -0.00645 -0.00591 -1.99184 D79 -3.14062 0.00056 0.00000 -0.00885 -0.00924 3.13333 D80 -0.02162 0.00034 0.00000 -0.00229 -0.00252 -0.02414 D81 0.78333 -0.00219 0.00000 -0.00890 -0.00916 0.77417 D82 -2.38086 -0.00242 0.00000 -0.00235 -0.00244 -2.38330 D83 -0.99532 0.00475 0.00000 0.06658 0.06724 -0.92808 D84 2.12368 0.00453 0.00000 0.07314 0.07396 2.19764 D85 -0.01674 0.00018 0.00000 -0.00335 -0.00330 -0.02005 D86 2.11198 0.00195 0.00000 0.01040 0.01059 2.12257 D87 -2.10446 0.00203 0.00000 0.00460 0.00487 -2.09959 D88 -2.14392 -0.00173 0.00000 -0.01556 -0.01568 -2.15961 D89 -0.01520 0.00003 0.00000 -0.00181 -0.00179 -0.01699 D90 2.05155 0.00011 0.00000 -0.00762 -0.00751 2.04404 D91 2.07248 -0.00188 0.00000 -0.00971 -0.00995 2.06253 D92 -2.08198 -0.00012 0.00000 0.00405 0.00394 -2.07804 D93 -0.01523 -0.00004 0.00000 -0.00176 -0.00177 -0.01701 D94 -0.03707 0.00015 0.00000 -0.00813 -0.00854 -0.04561 D95 3.11376 0.00000 0.00000 -0.01394 -0.01443 3.09933 D96 0.03653 -0.00035 0.00000 0.00633 0.00673 0.04326 D97 -3.12329 -0.00051 0.00000 0.01172 0.01221 -3.11108 Item Value Threshold Converged? Maximum Force 0.026448 0.000450 NO RMS Force 0.006356 0.000300 NO Maximum Displacement 0.231351 0.001800 NO RMS Displacement 0.040635 0.001200 NO Predicted change in Energy=-1.760807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921704 -0.693702 1.420956 2 6 0 1.190132 -1.346769 0.187844 3 6 0 1.087855 1.296545 0.113087 4 6 0 0.875400 0.681230 1.387495 5 6 0 -0.691782 -0.630239 -1.226446 6 6 0 -0.652233 0.811641 -1.180883 7 1 0 1.036105 2.406968 0.100181 8 1 0 1.133014 -2.454490 0.173775 9 6 0 2.286739 0.756192 -0.618432 10 1 0 2.282569 1.128611 -1.675015 11 1 0 3.207001 1.162581 -0.119509 12 6 0 2.334942 -0.769825 -0.587487 13 1 0 2.337814 -1.184907 -1.628483 14 1 0 3.286574 -1.100801 -0.089756 15 6 0 -1.967945 -1.037787 -0.575414 16 6 0 -1.920312 1.236100 -0.501710 17 8 0 -2.497470 -2.107900 -0.321276 18 8 0 -2.396606 2.317595 -0.196122 19 8 0 -2.690572 0.108035 -0.188652 20 1 0 -0.524455 -1.106246 -2.214540 21 1 0 -0.492663 1.317523 -2.161925 22 1 0 0.727036 -1.276944 2.330834 23 1 0 0.657316 1.294423 2.271694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420956 0.000000 3 C 2.387302 2.646347 0.000000 4 C 1.376119 2.377183 1.431037 0.000000 5 C 3.100984 2.460738 2.945157 3.317937 0.000000 6 C 3.393067 3.150628 2.222025 2.991193 1.443142 7 H 3.372193 3.757918 1.111704 2.158975 3.737668 8 H 2.168061 1.109282 3.751797 3.372273 2.935709 9 C 2.850372 2.505009 1.504800 2.453821 3.341177 10 H 3.841590 3.284990 2.157046 3.399888 3.484470 11 H 3.322861 3.234047 2.136078 2.817645 4.431707 12 C 2.457007 1.498196 2.513148 2.852434 3.096581 13 H 3.397901 2.154626 3.279186 3.836306 3.106081 14 H 2.835594 2.128997 3.259261 3.342405 4.164230 15 C 3.529016 3.263661 3.906539 3.859099 1.489472 16 C 3.936729 4.101409 3.070944 3.419501 2.348989 17 O 4.089752 3.799596 4.963211 4.698446 2.502662 18 O 4.763825 5.141953 3.644121 3.986422 3.557769 19 O 4.035116 4.161499 3.972419 3.940679 2.370069 20 H 3.934259 2.961267 3.713595 4.257854 1.109464 21 H 4.345400 3.930860 2.770227 3.856793 2.169919 22 H 1.098155 2.193568 3.416349 2.178612 3.884008 23 H 2.178600 3.406203 2.201126 1.097895 4.214425 6 7 8 9 10 6 C 0.000000 7 H 2.652674 0.000000 8 H 3.961037 4.862981 0.000000 9 C 2.992822 2.192157 3.502450 0.000000 10 H 2.992942 2.517775 4.192626 1.120303 0.000000 11 H 4.017881 2.511883 4.179790 1.122924 1.809786 12 C 3.431672 3.500269 2.205050 1.527092 2.188497 13 H 3.623110 4.193363 2.512274 2.188762 2.314645 14 H 4.512449 4.171946 2.557292 2.174303 2.913992 15 C 2.349058 4.620290 3.490598 4.617634 4.895842 16 C 1.499822 3.236295 4.837306 4.235943 4.364906 17 O 3.559149 5.748722 3.680436 5.583903 5.929281 18 O 2.506090 3.446633 5.947086 4.954800 5.049305 19 O 2.373691 4.388239 4.617109 5.037702 5.289894 20 H 2.182444 4.487310 3.204530 3.730823 3.628368 21 H 1.115268 2.939583 4.725082 3.228396 2.823948 22 H 4.312393 4.317702 2.490851 3.906979 4.924754 23 H 3.724015 2.469151 4.322256 3.361181 4.271469 11 12 13 14 15 11 H 0.000000 12 C 2.171102 0.000000 13 H 2.922873 1.120702 0.000000 14 H 2.264976 1.123782 1.809669 0.000000 15 C 5.641767 4.311239 4.435105 5.277291 0.000000 16 C 5.142064 4.705133 5.026184 5.722104 2.275579 17 O 6.578582 5.021306 5.093199 5.875628 1.220706 18 O 5.721917 5.663292 6.060850 6.632894 3.403851 19 O 5.991512 5.117177 5.387901 6.098963 1.408788 20 H 4.843603 3.307057 2.922709 4.363333 2.185196 21 H 4.228828 3.851133 3.815536 4.942146 3.200149 22 H 4.255079 3.370331 4.275426 3.527254 3.970692 23 H 3.498018 3.905185 4.917574 4.269256 4.520754 16 17 18 19 20 16 C 0.000000 17 O 3.398235 0.000000 18 O 1.220603 4.428413 0.000000 19 O 1.401369 2.228283 2.229042 0.000000 20 H 3.220060 2.912137 4.393364 3.204803 0.000000 21 H 2.191147 4.375015 2.913679 3.191782 2.424548 22 H 4.620298 4.256949 5.391045 4.466098 4.717604 23 H 3.786732 5.315258 4.057516 4.320784 5.223608 21 22 23 21 H 0.000000 22 H 5.329523 0.000000 23 H 4.580390 2.572992 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 -1.413551 0.663695 1.469408 2 6 0 -1.569735 1.318603 0.218081 3 6 0 -1.330575 -1.315678 0.137338 4 6 0 -1.296619 -0.706936 1.431999 5 6 0 0.495278 0.710431 -0.974010 6 6 0 0.521200 -0.732152 -0.943319 7 1 0 -1.223523 -2.422120 0.122810 8 1 0 -1.565535 2.427877 0.218389 9 6 0 -2.462173 -0.824014 -0.724159 10 1 0 -2.318156 -1.182549 -1.775725 11 1 0 -3.412826 -1.280056 -0.337839 12 6 0 -2.588078 0.697460 -0.688422 13 1 0 -2.491297 1.124935 -1.719864 14 1 0 -3.605723 0.976404 -0.301804 15 6 0 1.666530 1.170207 -0.176951 16 6 0 1.721818 -1.104108 -0.125010 17 8 0 2.110370 2.261096 0.144129 18 8 0 2.211983 -2.165393 0.226108 19 8 0 2.394886 0.055408 0.282836 20 1 0 0.419827 1.190249 -1.971502 21 1 0 0.500580 -1.232745 -1.939715 22 1 0 -1.353690 1.244120 2.399714 23 1 0 -1.152145 -1.320052 2.331215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2496761 0.7011227 0.5628997 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4745562735 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.788530824548E-02 A.U. after 15 cycles Convg = 0.4016D-08 -V/T = 1.0002 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 -0.005300562 -0.013354573 -0.018700223 2 6 0.005935185 -0.003683139 0.012986300 3 6 0.003464249 0.011997099 0.011106141 4 6 -0.005524926 0.012470316 -0.019328778 5 6 0.002787443 0.016859821 -0.001216910 6 6 0.006822873 -0.021333932 -0.000220522 7 1 -0.008428268 -0.005204781 -0.006310168 8 1 -0.009225648 0.005673002 -0.007069057 9 6 -0.016506768 -0.006298281 -0.009308636 10 1 0.000385183 -0.000807503 -0.000386694 11 1 -0.000462867 0.001580183 0.000012727 12 6 -0.017472478 0.005173071 -0.009850182 13 1 0.000380156 0.000717445 -0.000373476 14 1 -0.000365280 -0.001542472 0.000032652 15 6 0.011702016 -0.005065968 0.009434958 16 6 0.011743984 0.004088849 0.009082831 17 8 -0.001020798 0.000020532 -0.001055602 18 8 -0.000762619 0.000121910 -0.000816660 19 8 0.000373060 -0.000033733 0.001286622 20 1 0.016108060 -0.007077819 0.015139654 21 1 0.016709161 0.005997336 0.017139569 22 1 -0.005770467 0.000287416 -0.000842213 23 1 -0.005570690 -0.000584780 -0.000742334 ------------------------------------------------------------------- Cartesian Forces: Max 0.021333932 RMS 0.008727329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017182325 RMS 0.004683086 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04708 0.00011 0.00048 0.00167 0.00594 Eigenvalues --- 0.00636 0.00909 0.01089 0.01253 0.01359 Eigenvalues --- 0.01564 0.01721 0.02029 0.02080 0.02376 Eigenvalues --- 0.02506 0.02623 0.02772 0.03077 0.03257 Eigenvalues --- 0.03393 0.03728 0.04830 0.05353 0.05738 Eigenvalues --- 0.05800 0.06149 0.06256 0.06711 0.06769 Eigenvalues --- 0.07319 0.09089 0.10097 0.10238 0.10500 Eigenvalues --- 0.12791 0.14557 0.15646 0.15988 0.19134 Eigenvalues --- 0.24210 0.24889 0.25909 0.26196 0.28315 Eigenvalues --- 0.28506 0.30309 0.30863 0.31994 0.32299 Eigenvalues --- 0.32380 0.33100 0.35922 0.36671 0.37141 Eigenvalues --- 0.38056 0.38415 0.41188 0.43568 0.56263 Eigenvalues --- 0.68779 1.18792 1.19543 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.45810 0.43232 0.29309 0.23782 0.22204 R12 D67 D64 D7 D76 1 0.21274 0.12492 -0.12339 -0.11316 -0.11026 RFO step: Lambda0=6.989686818D-04 Lambda=-4.21753877D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.04939192 RMS(Int)= 0.00107349 Iteration 2 RMS(Cart)= 0.00109999 RMS(Int)= 0.00051095 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00051095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68522 -0.01445 0.00000 -0.04433 -0.04433 2.64088 R2 2.60049 0.01396 0.00000 0.02924 0.02951 2.63000 R3 2.07521 0.00017 0.00000 0.00172 0.00172 2.07693 R4 4.65012 -0.01530 0.00000 -0.06028 -0.06044 4.58968 R5 2.09624 -0.00051 0.00000 -0.00305 -0.00290 2.09334 R6 2.83118 -0.00600 0.00000 -0.00983 -0.00989 2.82129 R7 5.59598 -0.01567 0.00000 -0.12372 -0.12353 5.47246 R8 2.70427 -0.01533 0.00000 -0.04777 -0.04752 2.65675 R9 4.19902 -0.01548 0.00000 -0.04121 -0.04120 4.15782 R10 2.10082 -0.00168 0.00000 -0.00604 -0.00609 2.09473 R11 2.84366 -0.00651 0.00000 -0.01301 -0.01286 2.83080 R12 5.23497 -0.01718 0.00000 -0.11761 -0.11771 5.11726 R13 2.07472 0.00018 0.00000 0.00188 0.00188 2.07660 R14 2.72714 -0.01259 0.00000 -0.04547 -0.04561 2.68154 R15 5.54769 -0.01017 0.00000 -0.06185 -0.06211 5.48558 R16 2.81469 -0.00410 0.00000 -0.00278 -0.00269 2.81200 R17 2.09658 0.00136 0.00000 -0.00756 -0.00766 2.08892 R18 5.01283 -0.00910 0.00000 -0.04154 -0.04147 4.97136 R19 2.83425 -0.00418 0.00000 -0.00400 -0.00395 2.83030 R20 2.10755 0.00108 0.00000 -0.01039 -0.01028 2.09727 R21 2.11707 0.00009 0.00000 0.00051 0.00051 2.11757 R22 2.12202 0.00020 0.00000 0.00215 0.00215 2.12417 R23 2.88579 0.00054 0.00000 -0.00129 -0.00117 2.88461 R24 2.11782 0.00008 0.00000 0.00035 0.00035 2.11817 R25 2.12364 0.00016 0.00000 0.00190 0.00190 2.12554 R26 2.30680 0.00021 0.00000 -0.00096 -0.00096 2.30584 R27 2.66222 0.00013 0.00000 0.00333 0.00315 2.66538 R28 2.30661 0.00020 0.00000 -0.00082 -0.00082 2.30579 R29 2.64820 0.00024 0.00000 0.00362 0.00341 2.65162 A1 2.03136 0.00086 0.00000 0.01279 0.01217 2.04354 A2 2.10414 0.00004 0.00000 0.00661 0.00687 2.11101 A3 2.14699 -0.00088 0.00000 -0.01993 -0.01967 2.12732 A4 1.79309 -0.00608 0.00000 -0.03865 -0.03781 1.75528 A5 2.04905 0.00166 0.00000 0.01835 0.01747 2.06652 A6 2.00034 0.00573 0.00000 0.03553 0.03324 2.03358 A7 2.16194 -0.00458 0.00000 -0.02729 -0.02665 2.13529 A8 1.74652 -0.00690 0.00000 -0.04602 -0.04521 1.70131 A9 2.00130 -0.00022 0.00000 0.00623 0.00505 2.00636 A10 1.61181 0.00045 0.00000 -0.01667 -0.01644 1.59537 A11 1.56211 -0.00672 0.00000 -0.04462 -0.04404 1.51807 A12 1.88442 -0.00665 0.00000 -0.04536 -0.04452 1.83990 A13 2.01851 0.00176 0.00000 0.02321 0.02196 2.04047 A14 1.97882 0.00640 0.00000 0.03959 0.03704 2.01587 A15 2.27826 -0.00483 0.00000 -0.03244 -0.03183 2.24643 A16 1.83637 -0.00749 0.00000 -0.05237 -0.05157 1.78479 A17 1.97155 0.00023 0.00000 0.01464 0.01310 1.98466 A18 1.52713 0.00066 0.00000 -0.01764 -0.01711 1.51002 A19 1.62888 -0.00683 0.00000 -0.04719 -0.04664 1.58224 A20 2.03338 0.00062 0.00000 0.01163 0.01125 2.04463 A21 2.14735 -0.00069 0.00000 -0.01958 -0.01944 2.12790 A22 2.10198 0.00009 0.00000 0.00741 0.00752 2.10949 A23 1.82536 0.00203 0.00000 0.01079 0.01055 1.83591 A24 1.90114 -0.00772 0.00000 -0.05292 -0.05286 1.84828 A25 2.20033 0.00242 0.00000 0.01490 0.01476 2.21509 A26 1.85778 0.00255 0.00000 0.00861 0.00846 1.86624 A27 2.04053 0.00168 0.00000 0.03098 0.02984 2.07037 A28 1.72548 -0.00715 0.00000 -0.04793 -0.04772 1.67776 A29 1.63527 -0.00263 0.00000 -0.04612 -0.04538 1.58990 A30 1.98351 0.00181 0.00000 0.03075 0.02903 2.01254 A31 1.83163 0.00380 0.00000 0.01752 0.01742 1.84904 A32 1.91415 -0.00799 0.00000 -0.05289 -0.05290 1.86125 A33 2.25695 0.00399 0.00000 0.02002 0.01991 2.27686 A34 1.84823 0.00200 0.00000 0.00904 0.00904 1.85727 A35 2.01457 0.00220 0.00000 0.03504 0.03386 2.04843 A36 1.72059 -0.00724 0.00000 -0.04708 -0.04687 1.67372 A37 1.63179 -0.00380 0.00000 -0.05418 -0.05336 1.57843 A38 1.97244 0.00173 0.00000 0.03131 0.02938 2.00182 A39 1.91361 0.00043 0.00000 0.00319 0.00324 1.91685 A40 1.88281 -0.00158 0.00000 -0.00738 -0.00720 1.87561 A41 1.95426 0.00149 0.00000 0.00977 0.00932 1.96358 A42 1.87736 0.00016 0.00000 -0.00160 -0.00167 1.87569 A43 1.92989 0.00033 0.00000 0.00054 0.00078 1.93067 A44 1.90369 -0.00093 0.00000 -0.00523 -0.00525 1.89844 A45 1.95108 0.00170 0.00000 0.01189 0.01120 1.96228 A46 1.91775 0.00007 0.00000 0.00121 0.00138 1.91913 A47 1.88015 -0.00134 0.00000 -0.00701 -0.00681 1.87334 A48 1.92983 0.00053 0.00000 0.00191 0.00222 1.93206 A49 1.90712 -0.00125 0.00000 -0.00747 -0.00741 1.89971 A50 1.87565 0.00017 0.00000 -0.00136 -0.00147 1.87418 A51 2.34973 0.00120 0.00000 0.00546 0.00537 2.35511 A52 1.91446 -0.00155 0.00000 -0.00749 -0.00733 1.90713 A53 2.01899 0.00035 0.00000 0.00204 0.00196 2.02095 A54 2.33789 0.00087 0.00000 0.00548 0.00542 2.34331 A55 1.91566 -0.00120 0.00000 -0.00733 -0.00722 1.90844 A56 2.02954 0.00033 0.00000 0.00189 0.00184 2.03138 A57 1.88751 -0.00183 0.00000 -0.00327 -0.00345 1.88406 D1 -1.05807 -0.00070 0.00000 -0.01038 -0.01045 -1.06851 D2 -3.03936 -0.00057 0.00000 0.00947 0.00980 -3.02956 D3 0.81813 -0.00990 0.00000 -0.07173 -0.07239 0.74573 D4 -1.05313 -0.00226 0.00000 -0.02110 -0.02071 -1.07384 D5 2.04455 -0.00016 0.00000 -0.02563 -0.02569 2.01886 D6 0.06326 -0.00004 0.00000 -0.00577 -0.00544 0.05781 D7 -2.36244 -0.00936 0.00000 -0.08697 -0.08764 -2.45008 D8 2.04948 -0.00173 0.00000 -0.03634 -0.03595 2.01353 D9 0.01173 -0.00016 0.00000 0.00016 0.00030 0.01203 D10 3.12025 0.00040 0.00000 -0.01827 -0.01791 3.10234 D11 -3.08984 -0.00073 0.00000 0.01514 0.01504 -3.07480 D12 0.01869 -0.00017 0.00000 -0.00329 -0.00318 0.01551 D13 0.96574 0.00129 0.00000 0.00238 0.00260 0.96834 D14 -1.01487 0.00073 0.00000 0.01020 0.01065 -1.00422 D15 -1.09863 -0.00047 0.00000 -0.00711 -0.00738 -1.10601 D16 -3.07923 -0.00104 0.00000 0.00070 0.00067 -3.07856 D17 -0.77649 0.00892 0.00000 0.06700 0.06771 -0.70878 D18 -2.92597 0.00702 0.00000 0.05545 0.05597 -2.87000 D19 1.31893 0.00754 0.00000 0.06039 0.06083 1.37976 D20 1.12809 0.00013 0.00000 0.00959 0.00966 1.13775 D21 -1.02139 -0.00177 0.00000 -0.00196 -0.00208 -1.02348 D22 -3.05968 -0.00126 0.00000 0.00298 0.00278 -3.05690 D23 3.06111 -0.00084 0.00000 -0.01656 -0.01631 3.04480 D24 0.91163 -0.00274 0.00000 -0.02811 -0.02805 0.88358 D25 -1.12666 -0.00222 0.00000 -0.02317 -0.02319 -1.14985 D26 1.44917 0.00176 0.00000 0.02221 0.02226 1.47142 D27 -0.70032 -0.00014 0.00000 0.01066 0.01052 -0.68980 D28 -2.73860 0.00037 0.00000 0.01560 0.01538 -2.72322 D29 1.19148 -0.00007 0.00000 -0.00172 -0.00152 1.18997 D30 -1.91796 -0.00060 0.00000 0.01675 0.01704 -1.90092 D31 3.13008 0.00084 0.00000 -0.01879 -0.01927 3.11081 D32 0.02064 0.00031 0.00000 -0.00032 -0.00072 0.01992 D33 -0.83580 0.00975 0.00000 0.06912 0.06990 -0.76590 D34 2.33794 0.00922 0.00000 0.08759 0.08846 2.42640 D35 1.20497 0.00189 0.00000 0.01022 0.00984 1.21482 D36 -1.90447 0.00136 0.00000 0.02869 0.02840 -1.87607 D37 -1.01474 -0.00036 0.00000 0.00345 0.00283 -1.01191 D38 0.96372 0.00030 0.00000 -0.00084 -0.00192 0.96180 D39 1.10351 -0.00039 0.00000 -0.00217 -0.00134 1.10217 D40 3.08198 0.00027 0.00000 -0.00646 -0.00609 3.07589 D41 2.95136 -0.00700 0.00000 -0.05749 -0.05815 2.89322 D42 -1.29224 -0.00746 0.00000 -0.06183 -0.06243 -1.35468 D43 0.80258 -0.00875 0.00000 -0.06719 -0.06803 0.73455 D44 0.89593 0.00238 0.00000 0.00946 0.00940 0.90533 D45 2.93551 0.00192 0.00000 0.00513 0.00511 2.94062 D46 -1.25285 0.00063 0.00000 -0.00023 -0.00048 -1.25333 D47 -0.99209 0.00229 0.00000 0.03166 0.03193 -0.96017 D48 1.04749 0.00183 0.00000 0.02733 0.02764 1.07512 D49 -3.14088 0.00054 0.00000 0.02197 0.02204 -3.11883 D50 0.55584 0.00014 0.00000 -0.00674 -0.00657 0.54927 D51 2.59542 -0.00033 0.00000 -0.01108 -0.01086 2.58456 D52 -1.59294 -0.00162 0.00000 -0.01644 -0.01645 -1.60940 D53 0.00974 -0.00003 0.00000 0.00115 0.00115 0.01089 D54 0.00470 0.00066 0.00000 0.00326 0.00326 0.00795 D55 -2.01475 0.00641 0.00000 0.04901 0.04916 -1.96559 D56 2.07220 0.00103 0.00000 -0.02341 -0.02370 2.04850 D57 0.02357 -0.00069 0.00000 -0.00066 -0.00069 0.02288 D58 0.01853 0.00000 0.00000 0.00145 0.00142 0.01995 D59 -2.00092 0.00575 0.00000 0.04720 0.04733 -1.95359 D60 2.08603 0.00037 0.00000 -0.02522 -0.02553 2.06050 D61 2.02088 -0.00673 0.00000 -0.04995 -0.05012 1.97077 D62 2.01584 -0.00604 0.00000 -0.04785 -0.04801 1.96783 D63 -0.00361 -0.00029 0.00000 -0.00209 -0.00210 -0.00571 D64 -2.19984 -0.00567 0.00000 -0.07451 -0.07496 -2.27481 D65 -2.02426 -0.00071 0.00000 0.02356 0.02387 -2.00039 D66 -2.02931 -0.00002 0.00000 0.02567 0.02598 -2.00333 D67 2.23443 0.00573 0.00000 0.07142 0.07189 2.30631 D68 0.03819 0.00035 0.00000 -0.00100 -0.00097 0.03722 D69 -1.15641 0.00073 0.00000 0.00171 0.00160 -1.15481 D70 1.98942 0.00057 0.00000 -0.00066 -0.00081 1.98861 D71 -3.11568 0.00068 0.00000 0.00934 0.00948 -3.10619 D72 0.03015 0.00052 0.00000 0.00698 0.00707 0.03722 D73 -0.81430 0.00083 0.00000 0.00480 0.00522 -0.80908 D74 2.33154 0.00067 0.00000 0.00243 0.00280 2.33434 D75 0.89642 -0.00502 0.00000 -0.06206 -0.06261 0.83380 D76 -2.24093 -0.00518 0.00000 -0.06443 -0.06503 -2.30596 D77 1.16563 -0.00178 0.00000 -0.00812 -0.00802 1.15760 D78 -1.99184 -0.00178 0.00000 -0.00405 -0.00392 -1.99577 D79 3.13333 -0.00004 0.00000 -0.00753 -0.00765 3.12567 D80 -0.02414 -0.00004 0.00000 -0.00346 -0.00355 -0.02770 D81 0.77417 -0.00162 0.00000 -0.00899 -0.00941 0.76476 D82 -2.38330 -0.00162 0.00000 -0.00492 -0.00531 -2.38861 D83 -0.92808 0.00547 0.00000 0.06553 0.06607 -0.86201 D84 2.19764 0.00547 0.00000 0.06960 0.07017 2.26781 D85 -0.02005 0.00024 0.00000 0.00229 0.00222 -0.01783 D86 2.12257 0.00190 0.00000 0.01358 0.01362 2.13619 D87 -2.09959 0.00166 0.00000 0.00848 0.00862 -2.09097 D88 -2.15961 -0.00160 0.00000 -0.00906 -0.00919 -2.16880 D89 -0.01699 0.00006 0.00000 0.00222 0.00221 -0.01478 D90 2.04404 -0.00018 0.00000 -0.00288 -0.00279 2.04125 D91 2.06253 -0.00142 0.00000 -0.00424 -0.00443 2.05810 D92 -2.07804 0.00024 0.00000 0.00705 0.00697 -2.07107 D93 -0.01701 0.00000 0.00000 0.00195 0.00197 -0.01504 D94 -0.04561 -0.00046 0.00000 -0.00898 -0.00907 -0.05468 D95 3.09933 -0.00059 0.00000 -0.01086 -0.01098 3.08835 D96 0.04326 0.00029 0.00000 0.00768 0.00779 0.05105 D97 -3.11108 0.00030 0.00000 0.01100 0.01112 -3.09996 Item Value Threshold Converged? Maximum Force 0.017182 0.000450 NO RMS Force 0.004683 0.000300 NO Maximum Displacement 0.247157 0.001800 NO RMS Displacement 0.049481 0.001200 NO Predicted change in Energy=-2.098234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856505 -0.698202 1.385510 2 6 0 1.180489 -1.353149 0.194262 3 6 0 1.087051 1.313840 0.121541 4 6 0 0.814539 0.692517 1.352893 5 6 0 -0.646780 -0.620547 -1.228143 6 6 0 -0.608302 0.797197 -1.182239 7 1 0 1.023040 2.420100 0.092770 8 1 0 1.115071 -2.458605 0.166102 9 6 0 2.252876 0.757939 -0.637282 10 1 0 2.231219 1.130557 -1.693864 11 1 0 3.188305 1.156461 -0.158043 12 6 0 2.296518 -0.767589 -0.606069 13 1 0 2.281983 -1.185708 -1.645948 14 1 0 3.260097 -1.093749 -0.126189 15 6 0 -1.895434 -1.042671 -0.537517 16 6 0 -1.849163 1.231229 -0.464550 17 8 0 -2.407555 -2.115404 -0.262086 18 8 0 -2.309968 2.312887 -0.138226 19 8 0 -2.612610 0.101992 -0.131570 20 1 0 -0.445686 -1.124847 -2.191040 21 1 0 -0.411513 1.333288 -2.133866 22 1 0 0.596247 -1.265834 2.289944 23 1 0 0.533235 1.286132 2.233826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397496 0.000000 3 C 2.387276 2.669616 0.000000 4 C 1.391734 2.379305 1.405892 0.000000 5 C 3.016136 2.428756 2.927400 3.243661 0.000000 6 C 3.312886 3.117454 2.200224 2.909008 1.419008 7 H 3.379751 3.777896 1.108483 2.148471 3.711960 8 H 2.157043 1.107748 3.772813 3.380586 2.902843 9 C 2.856902 2.509616 1.497994 2.456398 3.264559 10 H 3.836241 3.292089 2.153697 3.388449 3.400903 11 H 3.355536 3.233200 2.125607 2.851830 4.360132 12 C 2.458626 1.492960 2.514871 2.857569 3.011910 13 H 3.385172 2.151209 3.286278 3.830688 3.011913 14 H 2.866871 2.120081 3.252689 3.370339 4.086797 15 C 3.374886 3.176980 3.857812 3.732087 1.488048 16 C 3.803428 4.036314 2.995276 3.269344 2.336209 17 O 3.921367 3.696396 4.911125 4.568857 2.503635 18 O 4.627633 5.072836 3.550396 3.822510 3.543889 19 O 3.869961 4.075684 3.901298 3.781229 2.364110 20 H 3.830070 2.895899 3.693847 4.177372 1.105409 21 H 4.256857 3.895073 2.707938 3.751170 2.166370 22 H 1.099064 2.177348 3.405522 2.181939 3.786614 23 H 2.182138 3.397730 2.183857 1.098888 4.124693 6 7 8 9 10 6 C 0.000000 7 H 2.630730 0.000000 8 H 3.922790 4.880124 0.000000 9 C 2.912879 2.192773 3.505165 0.000000 10 H 2.904440 2.512903 4.193727 1.120571 0.000000 11 H 3.948705 2.519536 4.179961 1.124062 1.809815 12 C 3.349404 3.503068 2.202635 1.526471 2.188726 13 H 3.535631 4.196418 2.503093 2.189981 2.317316 14 H 4.433444 4.171271 2.559180 2.168976 2.909249 15 C 2.336126 4.572257 3.400454 4.523342 4.805135 16 C 1.497730 3.158096 4.774859 4.132864 4.262730 17 O 3.545029 5.697868 3.565112 5.487849 5.839904 18 O 2.506581 3.342723 5.881382 4.846284 4.943713 19 O 2.367374 4.317627 4.532204 4.935480 5.192436 20 H 2.176781 4.465377 3.125858 3.638858 3.535513 21 H 1.109827 2.863042 4.690284 3.109624 2.686771 22 H 4.214628 4.312289 2.490500 3.925395 4.928139 23 H 3.634785 2.471824 4.317068 3.388129 4.281835 11 12 13 14 15 11 H 0.000000 12 C 2.167482 0.000000 13 H 2.919081 1.120885 0.000000 14 H 2.251580 1.124788 1.809650 0.000000 15 C 5.551989 4.201527 4.324337 5.172166 0.000000 16 C 5.047337 4.604560 4.929873 5.623570 2.275540 17 O 6.483021 4.905429 4.977065 5.760601 1.220199 18 O 5.618605 5.561288 5.966524 6.529238 3.404562 19 O 5.896034 5.008079 5.282854 5.993205 1.410456 20 H 4.747982 3.187389 2.782266 4.242334 2.200605 21 H 4.110211 3.752503 3.719990 4.837561 3.224210 22 H 4.310327 3.395005 4.282450 3.600474 3.775289 23 H 3.575926 3.923257 4.921460 4.320797 4.359139 16 17 18 19 20 16 C 0.000000 17 O 3.398932 0.000000 18 O 1.220170 4.431098 0.000000 19 O 1.403176 2.230678 2.231523 0.000000 20 H 3.240619 2.924209 4.416742 3.231425 0.000000 21 H 2.205418 4.402411 2.923410 3.220265 2.459038 22 H 4.450010 4.032052 5.210503 4.246344 4.602686 23 H 3.600009 5.142788 3.842481 4.110186 5.133278 21 22 23 21 H 0.000000 22 H 5.228873 0.000000 23 H 4.468949 2.553361 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 -1.287699 0.674216 1.463529 2 6 0 -1.533908 1.325916 0.252058 3 6 0 -1.304683 -1.332595 0.170662 4 6 0 -1.175371 -0.712463 1.425751 5 6 0 0.448153 0.697169 -1.002920 6 6 0 0.474665 -0.721210 -0.970002 7 1 0 -1.184609 -2.434146 0.140586 8 1 0 -1.520043 2.433478 0.237214 9 6 0 -2.422626 -0.824822 -0.687450 10 1 0 -2.287254 -1.184391 -1.740097 11 1 0 -3.377129 -1.272854 -0.297954 12 6 0 -2.543049 0.696439 -0.650340 13 1 0 -2.454726 1.126131 -1.681819 14 1 0 -3.560852 0.970863 -0.258018 15 6 0 1.607102 1.170951 -0.198770 16 6 0 1.665044 -1.103221 -0.145223 17 8 0 2.039393 2.263873 0.129150 18 8 0 2.146448 -2.165107 0.214586 19 8 0 2.339369 0.057528 0.263249 20 1 0 0.310824 1.201782 -1.976796 21 1 0 0.391190 -1.255653 -1.939083 22 1 0 -1.138352 1.243714 2.391596 23 1 0 -0.946490 -1.301550 2.324720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2485866 0.7389273 0.5860277 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.9690391986 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.132121787706E-01 A.U. after 14 cycles Convg = 0.9539D-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 -0.005231183 -0.003618497 -0.007162243 2 6 0.007257373 -0.006943590 0.005507669 3 6 0.007205418 0.013267252 0.005570398 4 6 -0.004326700 0.002927751 -0.006689834 5 6 -0.001588132 0.005233291 -0.004837431 6 6 0.000012284 -0.008920243 -0.004573189 7 1 -0.007059066 -0.003063762 -0.005685539 8 1 -0.007594880 0.004347862 -0.006080736 9 6 -0.011181387 -0.005869785 -0.008659032 10 1 0.000253913 -0.000875309 -0.000382842 11 1 -0.000133323 0.001486906 -0.000450686 12 6 -0.012413543 0.004848824 -0.009123021 13 1 0.000235985 0.000948063 -0.000419208 14 1 -0.000103205 -0.001597269 -0.000397106 15 6 0.008536635 -0.004230626 0.008965424 16 6 0.008191928 0.003400036 0.008381861 17 8 -0.001059155 -0.000101606 -0.001225632 18 8 -0.000838130 0.000244653 -0.000927898 19 8 0.000582019 -0.000151996 0.001601425 20 1 0.015003933 -0.007109324 0.013775716 21 1 0.015343612 0.006044025 0.014874651 22 1 -0.005697551 0.000568866 -0.001104479 23 1 -0.005396845 -0.000835523 -0.000958268 ------------------------------------------------------------------- Cartesian Forces: Max 0.015343612 RMS 0.006331526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012935800 RMS 0.003225637 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04706 0.00001 0.00037 0.00167 0.00587 Eigenvalues --- 0.00636 0.00909 0.01069 0.01248 0.01339 Eigenvalues --- 0.01557 0.01713 0.01946 0.02053 0.02301 Eigenvalues --- 0.02494 0.02611 0.02759 0.03067 0.03257 Eigenvalues --- 0.03360 0.03718 0.04518 0.05300 0.05692 Eigenvalues --- 0.05714 0.06089 0.06212 0.06700 0.06738 Eigenvalues --- 0.07193 0.09074 0.10098 0.10186 0.10451 Eigenvalues --- 0.12728 0.14528 0.15704 0.15919 0.19193 Eigenvalues --- 0.24163 0.24827 0.25895 0.26180 0.28314 Eigenvalues --- 0.28434 0.30298 0.30853 0.31949 0.32297 Eigenvalues --- 0.32380 0.33120 0.35925 0.36668 0.37111 Eigenvalues --- 0.38052 0.38418 0.41181 0.43694 0.56246 Eigenvalues --- 0.68692 1.18792 1.19538 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.45682 0.43103 0.29093 0.23709 0.22130 R12 D67 D64 D7 D76 1 0.21094 0.12777 -0.12600 -0.11620 -0.11320 RFO step: Lambda0=1.078726988D-04 Lambda=-3.14716754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.04636164 RMS(Int)= 0.00081122 Iteration 2 RMS(Cart)= 0.00085332 RMS(Int)= 0.00041195 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00041195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64088 -0.00240 0.00000 -0.00758 -0.00766 2.63323 R2 2.63000 0.00722 0.00000 0.01481 0.01489 2.64489 R3 2.07693 0.00015 0.00000 0.00062 0.00062 2.07755 R4 4.58968 -0.01028 0.00000 -0.08745 -0.08765 4.50204 R5 2.09334 -0.00023 0.00000 -0.00250 -0.00245 2.09089 R6 2.82129 -0.00142 0.00000 -0.00447 -0.00460 2.81669 R7 5.47246 -0.01248 0.00000 -0.15252 -0.15216 5.32030 R8 2.65675 -0.00271 0.00000 -0.01046 -0.01031 2.64644 R9 4.15782 -0.00949 0.00000 -0.03890 -0.03902 4.11880 R10 2.09473 -0.00065 0.00000 -0.00438 -0.00442 2.09031 R11 2.83080 -0.00152 0.00000 -0.00643 -0.00624 2.82456 R12 5.11726 -0.01294 0.00000 -0.12267 -0.12262 4.99464 R13 2.07660 0.00016 0.00000 0.00063 0.00063 2.07723 R14 2.68154 -0.00223 0.00000 -0.00100 -0.00087 2.68066 R15 5.48558 -0.00774 0.00000 -0.09103 -0.09123 5.39435 R16 2.81200 -0.00174 0.00000 -0.00248 -0.00241 2.80960 R17 2.08892 0.00075 0.00000 -0.00788 -0.00812 2.08080 R18 4.97136 -0.00596 0.00000 -0.04126 -0.04121 4.93015 R19 2.83030 -0.00164 0.00000 -0.00360 -0.00351 2.82679 R20 2.09727 0.00056 0.00000 -0.01059 -0.01054 2.08673 R21 2.11757 0.00007 0.00000 0.00049 0.00049 2.11806 R22 2.12417 0.00022 0.00000 0.00185 0.00185 2.12602 R23 2.88461 0.00147 0.00000 -0.00166 -0.00158 2.88303 R24 2.11817 0.00003 0.00000 0.00028 0.00028 2.11844 R25 2.12554 0.00021 0.00000 0.00171 0.00171 2.12725 R26 2.30584 0.00026 0.00000 -0.00032 -0.00032 2.30552 R27 2.66538 0.00101 0.00000 0.00113 0.00089 2.66626 R28 2.30579 0.00029 0.00000 -0.00020 -0.00020 2.30558 R29 2.65162 0.00117 0.00000 0.00256 0.00233 2.65395 A1 2.04354 0.00076 0.00000 0.01002 0.00952 2.05306 A2 2.11101 0.00030 0.00000 0.00141 0.00162 2.11263 A3 2.12732 -0.00106 0.00000 -0.01215 -0.01195 2.11537 A4 1.75528 -0.00407 0.00000 -0.02668 -0.02615 1.72913 A5 2.06652 0.00112 0.00000 0.01085 0.01025 2.07676 A6 2.03358 0.00360 0.00000 0.02519 0.02365 2.05723 A7 2.13529 -0.00283 0.00000 -0.01336 -0.01292 2.12237 A8 1.70131 -0.00520 0.00000 -0.03754 -0.03702 1.66429 A9 2.00636 0.00025 0.00000 0.00635 0.00566 2.01202 A10 1.59537 -0.00046 0.00000 -0.01811 -0.01791 1.57746 A11 1.51807 -0.00503 0.00000 -0.03853 -0.03815 1.47991 A12 1.83990 -0.00472 0.00000 -0.03861 -0.03799 1.80191 A13 2.04047 0.00132 0.00000 0.01701 0.01584 2.05631 A14 2.01587 0.00413 0.00000 0.03009 0.02814 2.04400 A15 2.24643 -0.00326 0.00000 -0.02537 -0.02506 2.22136 A16 1.78479 -0.00580 0.00000 -0.04759 -0.04705 1.73775 A17 1.98466 0.00070 0.00000 0.01521 0.01394 1.99860 A18 1.51002 -0.00032 0.00000 -0.01801 -0.01750 1.49252 A19 1.58224 -0.00520 0.00000 -0.04275 -0.04224 1.54000 A20 2.04463 0.00041 0.00000 0.00773 0.00742 2.05205 A21 2.12790 -0.00081 0.00000 -0.01095 -0.01087 2.11703 A22 2.10949 0.00040 0.00000 0.00230 0.00234 2.11184 A23 1.83591 0.00127 0.00000 0.00947 0.00929 1.84520 A24 1.84828 -0.00544 0.00000 -0.04651 -0.04651 1.80176 A25 2.21509 0.00168 0.00000 0.01609 0.01606 2.23115 A26 1.86624 0.00117 0.00000 0.00169 0.00157 1.86781 A27 2.07037 0.00195 0.00000 0.02888 0.02775 2.09812 A28 1.67776 -0.00489 0.00000 -0.04238 -0.04221 1.63555 A29 1.58990 -0.00294 0.00000 -0.04671 -0.04597 1.54393 A30 2.01254 0.00179 0.00000 0.03161 0.03010 2.04264 A31 1.84904 0.00239 0.00000 0.01128 0.01122 1.86026 A32 1.86125 -0.00550 0.00000 -0.04282 -0.04283 1.81843 A33 2.27686 0.00265 0.00000 0.01427 0.01422 2.29108 A34 1.85727 0.00077 0.00000 0.00135 0.00118 1.85845 A35 2.04843 0.00249 0.00000 0.03639 0.03526 2.08369 A36 1.67372 -0.00476 0.00000 -0.03537 -0.03518 1.63854 A37 1.57843 -0.00390 0.00000 -0.05604 -0.05517 1.52326 A38 2.00182 0.00173 0.00000 0.03184 0.03005 2.03188 A39 1.91685 0.00038 0.00000 0.00297 0.00298 1.91983 A40 1.87561 -0.00112 0.00000 -0.00620 -0.00611 1.86951 A41 1.96358 0.00123 0.00000 0.00921 0.00902 1.97260 A42 1.87569 0.00003 0.00000 -0.00245 -0.00248 1.87321 A43 1.93067 0.00018 0.00000 -0.00188 -0.00175 1.92892 A44 1.89844 -0.00080 0.00000 -0.00237 -0.00242 1.89602 A45 1.96228 0.00157 0.00000 0.01161 0.01105 1.97334 A46 1.91913 0.00001 0.00000 0.00027 0.00042 1.91955 A47 1.87334 -0.00095 0.00000 -0.00486 -0.00471 1.86862 A48 1.93206 0.00036 0.00000 0.00024 0.00048 1.93254 A49 1.89971 -0.00118 0.00000 -0.00595 -0.00589 1.89382 A50 1.87418 0.00007 0.00000 -0.00218 -0.00228 1.87190 A51 2.35511 0.00085 0.00000 0.00220 0.00210 2.35721 A52 1.90713 -0.00116 0.00000 -0.00266 -0.00247 1.90466 A53 2.02095 0.00031 0.00000 0.00047 0.00037 2.02132 A54 2.34331 0.00069 0.00000 0.00282 0.00271 2.34602 A55 1.90844 -0.00100 0.00000 -0.00230 -0.00209 1.90636 A56 2.03138 0.00031 0.00000 -0.00047 -0.00058 2.03080 A57 1.88406 0.00019 0.00000 0.00159 0.00145 1.88551 D1 -1.06851 -0.00086 0.00000 -0.01391 -0.01395 -1.08246 D2 -3.02956 -0.00005 0.00000 0.00509 0.00518 -3.02438 D3 0.74573 -0.00804 0.00000 -0.06450 -0.06483 0.68090 D4 -1.07384 -0.00208 0.00000 -0.02262 -0.02234 -1.09618 D5 2.01886 -0.00079 0.00000 -0.02894 -0.02895 1.98991 D6 0.05781 0.00003 0.00000 -0.00994 -0.00982 0.04799 D7 -2.45008 -0.00797 0.00000 -0.07953 -0.07983 -2.52991 D8 2.01353 -0.00200 0.00000 -0.03765 -0.03734 1.97620 D9 0.01203 -0.00009 0.00000 0.00036 0.00054 0.01257 D10 3.10234 -0.00012 0.00000 -0.02008 -0.01981 3.08253 D11 -3.07480 -0.00021 0.00000 0.01509 0.01512 -3.05969 D12 0.01551 -0.00025 0.00000 -0.00535 -0.00524 0.01027 D13 0.96834 0.00089 0.00000 0.00156 0.00168 0.97001 D14 -1.00422 0.00131 0.00000 0.01500 0.01523 -0.98899 D15 -1.10601 -0.00037 0.00000 -0.00739 -0.00738 -1.11339 D16 -3.07856 0.00005 0.00000 0.00604 0.00617 -3.07239 D17 -0.70878 0.00722 0.00000 0.05825 0.05868 -0.65009 D18 -2.87000 0.00563 0.00000 0.04946 0.04975 -2.82025 D19 1.37976 0.00608 0.00000 0.05464 0.05486 1.43462 D20 1.13775 0.00065 0.00000 0.01367 0.01373 1.15148 D21 -1.02348 -0.00094 0.00000 0.00487 0.00480 -1.01868 D22 -3.05690 -0.00049 0.00000 0.01005 0.00991 -3.04699 D23 3.04480 -0.00077 0.00000 -0.01026 -0.01011 3.03469 D24 0.88358 -0.00235 0.00000 -0.01906 -0.01905 0.86453 D25 -1.14985 -0.00191 0.00000 -0.01388 -0.01393 -1.16378 D26 1.47142 0.00210 0.00000 0.02798 0.02812 1.49954 D27 -0.68980 0.00051 0.00000 0.01919 0.01918 -0.67062 D28 -2.72322 0.00096 0.00000 0.02436 0.02430 -2.69893 D29 1.18997 -0.00003 0.00000 -0.00442 -0.00432 1.18564 D30 -1.90092 0.00004 0.00000 0.01620 0.01638 -1.88454 D31 3.11081 -0.00026 0.00000 -0.02342 -0.02370 3.08710 D32 0.01992 -0.00019 0.00000 -0.00279 -0.00300 0.01692 D33 -0.76590 0.00792 0.00000 0.06267 0.06316 -0.70274 D34 2.42640 0.00799 0.00000 0.08329 0.08386 2.51026 D35 1.21482 0.00151 0.00000 0.00699 0.00677 1.22159 D36 -1.87607 0.00158 0.00000 0.02762 0.02747 -1.84860 D37 -1.01191 -0.00032 0.00000 0.00028 -0.00026 -1.01218 D38 0.96180 -0.00079 0.00000 -0.01191 -0.01271 0.94910 D39 1.10217 -0.00030 0.00000 -0.00385 -0.00319 1.09898 D40 3.07589 -0.00077 0.00000 -0.01604 -0.01563 3.06025 D41 2.89322 -0.00581 0.00000 -0.05463 -0.05510 2.83812 D42 -1.35468 -0.00620 0.00000 -0.05944 -0.05989 -1.41457 D43 0.73455 -0.00720 0.00000 -0.06092 -0.06153 0.67302 D44 0.90533 0.00156 0.00000 0.00743 0.00735 0.91268 D45 2.94062 0.00116 0.00000 0.00262 0.00256 2.94319 D46 -1.25333 0.00017 0.00000 0.00114 0.00092 -1.25241 D47 -0.96017 0.00231 0.00000 0.02919 0.02946 -0.93071 D48 1.07512 0.00192 0.00000 0.02438 0.02467 1.09979 D49 -3.11883 0.00092 0.00000 0.02289 0.02303 -3.09580 D50 0.54927 -0.00033 0.00000 -0.00950 -0.00938 0.53989 D51 2.58456 -0.00073 0.00000 -0.01431 -0.01417 2.57039 D52 -1.60940 -0.00172 0.00000 -0.01580 -0.01581 -1.62521 D53 0.01089 0.00002 0.00000 0.00271 0.00272 0.01361 D54 0.00795 0.00043 0.00000 0.00430 0.00430 0.01226 D55 -1.96559 0.00485 0.00000 0.04552 0.04568 -1.91991 D56 2.04850 -0.00032 0.00000 -0.02986 -0.03018 2.01832 D57 0.02288 -0.00035 0.00000 0.00284 0.00287 0.02575 D58 0.01995 0.00005 0.00000 0.00444 0.00445 0.02440 D59 -1.95359 0.00447 0.00000 0.04566 0.04583 -1.90777 D60 2.06050 -0.00069 0.00000 -0.02972 -0.03003 2.03047 D61 1.97077 -0.00506 0.00000 -0.04479 -0.04490 1.92586 D62 1.96783 -0.00465 0.00000 -0.04319 -0.04332 1.92451 D63 -0.00571 -0.00023 0.00000 -0.00197 -0.00195 -0.00766 D64 -2.27481 -0.00539 0.00000 -0.07735 -0.07780 -2.35261 D65 -2.00039 0.00052 0.00000 0.02941 0.02970 -1.97070 D66 -2.00333 0.00092 0.00000 0.03100 0.03128 -1.97205 D67 2.30631 0.00534 0.00000 0.07222 0.07266 2.37897 D68 0.03722 0.00018 0.00000 -0.00316 -0.00320 0.03402 D69 -1.15481 0.00024 0.00000 -0.00258 -0.00248 -1.15729 D70 1.98861 0.00006 0.00000 -0.00419 -0.00410 1.98451 D71 -3.10619 0.00071 0.00000 0.00655 0.00654 -3.09966 D72 0.03722 0.00053 0.00000 0.00494 0.00492 0.04214 D73 -0.80908 0.00063 0.00000 0.00405 0.00460 -0.80447 D74 2.33434 0.00044 0.00000 0.00244 0.00299 2.33733 D75 0.83380 -0.00475 0.00000 -0.06398 -0.06462 0.76918 D76 -2.30596 -0.00493 0.00000 -0.06559 -0.06624 -2.37220 D77 1.15760 -0.00097 0.00000 -0.00200 -0.00216 1.15544 D78 -1.99577 -0.00075 0.00000 0.00403 0.00385 -1.99192 D79 3.12567 -0.00036 0.00000 -0.00766 -0.00765 3.11802 D80 -0.02770 -0.00014 0.00000 -0.00163 -0.00164 -0.02934 D81 0.76476 -0.00122 0.00000 -0.00593 -0.00635 0.75841 D82 -2.38861 -0.00101 0.00000 0.00010 -0.00034 -2.38895 D83 -0.86201 0.00509 0.00000 0.06855 0.06910 -0.79291 D84 2.26781 0.00531 0.00000 0.07458 0.07511 2.34292 D85 -0.01783 0.00023 0.00000 0.00391 0.00383 -0.01400 D86 2.13619 0.00164 0.00000 0.01286 0.01286 2.14905 D87 -2.09097 0.00122 0.00000 0.00673 0.00682 -2.08416 D88 -2.16880 -0.00129 0.00000 -0.00520 -0.00531 -2.17411 D89 -0.01478 0.00012 0.00000 0.00374 0.00372 -0.01106 D90 2.04125 -0.00030 0.00000 -0.00238 -0.00232 2.03892 D91 2.05810 -0.00095 0.00000 0.00031 0.00017 2.05827 D92 -2.07107 0.00046 0.00000 0.00925 0.00920 -2.06186 D93 -0.01504 0.00005 0.00000 0.00313 0.00316 -0.01188 D94 -0.05468 -0.00060 0.00000 -0.00599 -0.00598 -0.06066 D95 3.08835 -0.00075 0.00000 -0.00726 -0.00725 3.08110 D96 0.05105 0.00047 0.00000 0.00477 0.00477 0.05582 D97 -3.09996 0.00064 0.00000 0.00962 0.00959 -3.09037 Item Value Threshold Converged? Maximum Force 0.012936 0.000450 NO RMS Force 0.003226 0.000300 NO Maximum Displacement 0.232341 0.001800 NO RMS Displacement 0.046412 0.001200 NO Predicted change in Energy=-1.545761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792619 -0.696367 1.361813 2 6 0 1.162673 -1.358027 0.192646 3 6 0 1.088075 1.334319 0.127408 4 6 0 0.760616 0.702596 1.333609 5 6 0 -0.601748 -0.623060 -1.229447 6 6 0 -0.566739 0.794335 -1.184293 7 1 0 1.013096 2.437114 0.085299 8 1 0 1.087909 -2.461280 0.154228 9 6 0 2.223822 0.759633 -0.656127 10 1 0 2.187367 1.131409 -1.712874 11 1 0 3.173851 1.149295 -0.196431 12 6 0 2.257753 -0.765339 -0.626616 13 1 0 2.227307 -1.183053 -1.666473 14 1 0 3.230478 -1.092226 -0.163872 15 6 0 -1.825789 -1.051465 -0.502336 16 6 0 -1.786120 1.225234 -0.432574 17 8 0 -2.323197 -2.125563 -0.206743 18 8 0 -2.239084 2.303935 -0.086482 19 8 0 -2.536894 0.091791 -0.080430 20 1 0 -0.363472 -1.153719 -2.164368 21 1 0 -0.330295 1.360045 -2.102678 22 1 0 0.473297 -1.255519 2.252903 23 1 0 0.424639 1.283744 2.204055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393444 0.000000 3 C 2.394730 2.694169 0.000000 4 C 1.399613 2.389480 1.400436 0.000000 5 C 2.943511 2.382374 2.920255 3.191027 0.000000 6 C 3.248492 3.085367 2.179576 2.847826 1.418546 7 H 3.390693 3.799605 1.106144 2.151877 3.701478 8 H 2.158791 1.106450 3.795693 3.392370 2.854567 9 C 2.870602 2.516135 1.494695 2.470480 3.197558 10 H 3.839243 3.298226 2.153196 3.391247 3.330319 11 H 3.391881 3.237728 2.118860 2.892104 4.296919 12 C 2.470875 1.490526 2.518981 2.870320 2.925816 13 H 3.386105 2.149508 3.294392 3.835016 2.916871 14 H 2.903029 2.115082 3.250054 3.400596 4.005187 15 C 3.233761 3.083486 3.818265 3.624488 1.486774 16 C 3.682698 3.969826 2.930268 3.142994 2.335366 17 O 3.769785 3.591645 4.870237 4.458819 2.503362 18 O 4.504508 5.005980 3.472159 3.684989 3.543238 19 O 3.713073 3.982881 3.837639 3.639528 2.361364 20 H 3.738939 2.815382 3.680972 4.116469 1.101114 21 H 4.182400 3.858159 2.643052 3.664750 2.183787 22 H 1.099390 2.174950 3.406308 2.182171 3.698984 23 H 2.183029 3.401384 2.180634 1.099222 4.059348 6 7 8 9 10 6 C 0.000000 7 H 2.608921 0.000000 8 H 3.889541 4.899451 0.000000 9 C 2.840316 2.197615 3.510164 0.000000 10 H 2.824556 2.513405 4.195508 1.120830 0.000000 11 H 3.885085 2.531148 4.184540 1.125039 1.809163 12 C 3.274347 3.508804 2.203286 1.525635 2.186908 13 H 3.456770 4.201026 2.499409 2.189712 2.315271 14 H 4.361105 4.175537 2.562441 2.164498 2.903797 15 C 2.336076 4.535942 3.302770 4.438815 4.726073 16 C 1.495875 3.093938 4.711132 4.043067 4.175711 17 O 3.544933 5.659873 3.446541 5.403858 5.763807 18 O 2.506156 3.259436 5.816709 4.756773 4.859366 19 O 2.365077 4.257985 4.439869 4.841679 5.105323 20 H 2.190155 4.455336 3.031849 3.553842 3.454335 21 H 1.104249 2.784245 4.659126 2.996084 2.557899 22 H 4.134959 4.315719 2.497207 3.948117 4.935873 23 H 3.564162 2.483078 4.320523 3.419414 4.297994 11 12 13 14 15 11 H 0.000000 12 C 2.165669 0.000000 13 H 2.914930 1.121033 0.000000 14 H 2.242473 1.125691 1.808981 0.000000 15 C 5.471136 4.095440 4.219018 5.067747 0.000000 16 C 4.966169 4.511424 4.840449 5.532547 2.278113 17 O 6.398620 4.797041 4.870956 5.649153 1.220031 18 O 5.535806 5.471173 5.882525 6.438634 3.406238 19 O 5.808991 4.901187 5.180576 5.888246 1.410925 20 H 4.657177 3.063713 2.638350 4.113665 2.216117 21 H 3.994651 3.659784 3.633036 4.738324 3.257757 22 H 4.367534 3.422892 4.294567 3.670083 3.594270 23 H 3.652201 3.946105 4.931093 4.373218 4.224001 16 17 18 19 20 16 C 0.000000 17 O 3.401072 0.000000 18 O 1.220062 4.431928 0.000000 19 O 1.404408 2.231206 2.232109 0.000000 20 H 3.268402 2.935523 4.448697 3.258505 0.000000 21 H 2.219650 4.440235 2.932482 3.250698 2.514740 22 H 4.297777 3.824554 5.049698 4.039918 4.496979 23 H 3.441321 4.998592 3.658248 3.925596 5.064135 21 22 23 21 H 0.000000 22 H 5.143736 0.000000 23 H 4.373066 2.540198 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 -1.164281 0.678521 1.466246 2 6 0 -1.487387 1.334709 0.280200 3 6 0 -1.284689 -1.350634 0.200244 4 6 0 -1.066067 -0.717170 1.429938 5 6 0 0.398029 0.695541 -1.028379 6 6 0 0.425510 -0.722370 -0.996022 7 1 0 -1.156379 -2.448381 0.155055 8 1 0 -1.461201 2.440559 0.254868 9 6 0 -2.392186 -0.820159 -0.651905 10 1 0 -2.269786 -1.178944 -1.706681 11 1 0 -3.351207 -1.257383 -0.258424 12 6 0 -2.498216 0.701303 -0.613495 13 1 0 -2.419291 1.130699 -1.646018 14 1 0 -3.513082 0.978782 -0.213204 15 6 0 1.550989 1.171665 -0.219376 16 6 0 1.611822 -1.105081 -0.169077 17 8 0 1.978026 2.264171 0.116099 18 8 0 2.090480 -2.165572 0.198073 19 8 0 2.284993 0.057652 0.239891 20 1 0 0.197039 1.224445 -1.973004 21 1 0 0.275797 -1.288728 -1.932073 22 1 0 -0.929871 1.242382 2.380452 23 1 0 -0.761156 -1.291394 2.316271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2443013 0.7753198 0.6077939 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.9807597056 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.284676318101E-01 A.U. after 15 cycles Convg = 0.2759D-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 -0.002968238 0.002093557 -0.005967748 2 6 0.003307449 -0.002851886 0.003138123 3 6 0.004591781 0.008044832 0.003899329 4 6 -0.001931331 -0.003042154 -0.005157346 5 6 -0.001365751 0.007139147 -0.003055074 6 6 -0.002027789 -0.010518684 -0.003418757 7 1 -0.005337202 -0.001964162 -0.004446708 8 1 -0.006202683 0.003674488 -0.004898014 9 6 -0.007563302 -0.004409322 -0.005597868 10 1 -0.000015260 -0.000694656 -0.000264461 11 1 0.000161798 0.001178399 -0.000802499 12 6 -0.008474242 0.003764174 -0.006059471 13 1 -0.000012540 0.000982292 -0.000409384 14 1 0.000106294 -0.001547144 -0.000709456 15 6 0.006678485 -0.002160595 0.006270100 16 6 0.006118164 0.001659211 0.005960349 17 8 -0.001118830 -0.000544915 -0.001071257 18 8 -0.000923351 0.000567938 -0.000888318 19 8 0.000679159 -0.000052149 0.002076160 20 1 0.012642577 -0.005820569 0.011854352 21 1 0.012492205 0.004690615 0.011995629 22 1 -0.004599627 0.000505991 -0.001302943 23 1 -0.004237767 -0.000694408 -0.001144738 ------------------------------------------------------------------- Cartesian Forces: Max 0.012642577 RMS 0.004882870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010282779 RMS 0.002399995 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04674 0.00012 0.00131 0.00167 0.00585 Eigenvalues --- 0.00635 0.00908 0.01059 0.01266 0.01394 Eigenvalues --- 0.01568 0.01706 0.02007 0.02040 0.02334 Eigenvalues --- 0.02493 0.02599 0.02790 0.03055 0.03256 Eigenvalues --- 0.03348 0.03707 0.04379 0.05233 0.05602 Eigenvalues --- 0.05644 0.05989 0.06165 0.06688 0.06706 Eigenvalues --- 0.07163 0.09058 0.10082 0.10115 0.10402 Eigenvalues --- 0.12653 0.14496 0.15663 0.15840 0.19192 Eigenvalues --- 0.24098 0.24752 0.25877 0.26162 0.28271 Eigenvalues --- 0.28361 0.30281 0.30841 0.31896 0.32296 Eigenvalues --- 0.32380 0.33116 0.35913 0.36663 0.37088 Eigenvalues --- 0.38048 0.38390 0.41175 0.43643 0.56214 Eigenvalues --- 0.68758 1.18791 1.19533 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 -0.46737 -0.43107 -0.30125 -0.25540 -0.22327 R12 D67 D64 D7 D76 1 -0.22143 -0.12199 0.11919 0.11084 0.10870 RFO step: Lambda0=2.439300754D-04 Lambda=-2.17882383D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.04361372 RMS(Int)= 0.00086892 Iteration 2 RMS(Cart)= 0.00083668 RMS(Int)= 0.00045312 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00045312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00273 0.00000 -0.01485 -0.01491 2.61831 R2 2.64489 0.00000 0.00000 0.00706 0.00714 2.65203 R3 2.07755 0.00002 0.00000 0.00119 0.00119 2.07874 R4 4.50204 -0.00816 0.00000 -0.07480 -0.07496 4.42707 R5 2.09089 -0.00002 0.00000 -0.00317 -0.00311 2.08778 R6 2.81669 -0.00083 0.00000 -0.00252 -0.00267 2.81402 R7 5.32030 -0.01028 0.00000 -0.16260 -0.16239 5.15791 R8 2.64644 -0.00244 0.00000 -0.01521 -0.01507 2.63137 R9 4.11880 -0.00688 0.00000 -0.01795 -0.01803 4.10078 R10 2.09031 -0.00004 0.00000 -0.00356 -0.00354 2.08676 R11 2.82456 -0.00083 0.00000 -0.00360 -0.00340 2.82116 R12 4.99464 -0.00994 0.00000 -0.12029 -0.12038 4.87426 R13 2.07723 0.00002 0.00000 0.00111 0.00111 2.07833 R14 2.68066 -0.00523 0.00000 -0.03006 -0.02989 2.65078 R15 5.39435 -0.00662 0.00000 -0.09146 -0.09159 5.30276 R16 2.80960 -0.00105 0.00000 -0.00070 -0.00062 2.80897 R17 2.08080 0.00077 0.00000 -0.00579 -0.00587 2.07493 R18 4.93015 -0.00444 0.00000 -0.02680 -0.02674 4.90340 R19 2.82679 -0.00084 0.00000 -0.00093 -0.00082 2.82598 R20 2.08673 0.00073 0.00000 -0.00744 -0.00722 2.07951 R21 2.11806 0.00002 0.00000 0.00063 0.00063 2.11869 R22 2.12602 0.00022 0.00000 0.00146 0.00146 2.12748 R23 2.88303 -0.00010 0.00000 -0.00125 -0.00118 2.88185 R24 2.11844 0.00001 0.00000 0.00047 0.00047 2.11892 R25 2.12725 0.00025 0.00000 0.00154 0.00154 2.12879 R26 2.30552 0.00068 0.00000 0.00013 0.00013 2.30566 R27 2.66626 0.00021 0.00000 0.00162 0.00135 2.66761 R28 2.30558 0.00059 0.00000 0.00007 0.00007 2.30565 R29 2.65395 0.00019 0.00000 0.00274 0.00249 2.65644 A1 2.05306 0.00082 0.00000 0.00983 0.00944 2.06249 A2 2.11263 0.00002 0.00000 0.00033 0.00046 2.11309 A3 2.11537 -0.00086 0.00000 -0.01130 -0.01118 2.10419 A4 1.72913 -0.00302 0.00000 -0.02619 -0.02567 1.70346 A5 2.07676 0.00070 0.00000 0.00938 0.00860 2.08536 A6 2.05723 0.00239 0.00000 0.02308 0.02157 2.07880 A7 2.12237 -0.00193 0.00000 -0.01051 -0.01015 2.11222 A8 1.66429 -0.00308 0.00000 -0.03569 -0.03525 1.62904 A9 2.01202 -0.00004 0.00000 0.00802 0.00709 2.01912 A10 1.57746 -0.00051 0.00000 -0.02469 -0.02434 1.55311 A11 1.47991 -0.00330 0.00000 -0.03880 -0.03851 1.44141 A12 1.80191 -0.00358 0.00000 -0.03944 -0.03880 1.76311 A13 2.05631 0.00093 0.00000 0.01537 0.01412 2.07043 A14 2.04400 0.00258 0.00000 0.02605 0.02411 2.06811 A15 2.22136 -0.00235 0.00000 -0.02528 -0.02512 2.19624 A16 1.73775 -0.00351 0.00000 -0.04538 -0.04494 1.69281 A17 1.99860 0.00025 0.00000 0.01476 0.01338 2.01197 A18 1.49252 -0.00030 0.00000 -0.02048 -0.01991 1.47261 A19 1.54000 -0.00344 0.00000 -0.04130 -0.04082 1.49918 A20 2.05205 0.00064 0.00000 0.00836 0.00814 2.06019 A21 2.11703 -0.00074 0.00000 -0.01040 -0.01040 2.10663 A22 2.11184 0.00006 0.00000 0.00051 0.00047 2.11231 A23 1.84520 0.00095 0.00000 0.01180 0.01163 1.85683 A24 1.80176 -0.00389 0.00000 -0.04288 -0.04283 1.75893 A25 2.23115 0.00139 0.00000 0.01920 0.01917 2.25032 A26 1.86781 0.00096 0.00000 0.00573 0.00562 1.87342 A27 2.09812 0.00137 0.00000 0.03278 0.03151 2.12964 A28 1.63555 -0.00375 0.00000 -0.04288 -0.04268 1.59287 A29 1.54393 -0.00238 0.00000 -0.05787 -0.05696 1.48697 A30 2.04264 0.00118 0.00000 0.02482 0.02254 2.06518 A31 1.86026 0.00162 0.00000 0.01120 0.01114 1.87141 A32 1.81843 -0.00382 0.00000 -0.03815 -0.03813 1.78030 A33 2.29108 0.00193 0.00000 0.01332 0.01326 2.30434 A34 1.85845 0.00075 0.00000 0.00522 0.00500 1.86345 A35 2.08369 0.00173 0.00000 0.03959 0.03836 2.12204 A36 1.63854 -0.00355 0.00000 -0.03339 -0.03319 1.60535 A37 1.52326 -0.00303 0.00000 -0.06394 -0.06297 1.46029 A38 2.03188 0.00114 0.00000 0.02447 0.02199 2.05387 A39 1.91983 0.00031 0.00000 0.00116 0.00118 1.92101 A40 1.86951 -0.00031 0.00000 -0.00170 -0.00164 1.86787 A41 1.97260 0.00021 0.00000 0.00661 0.00648 1.97908 A42 1.87321 -0.00019 0.00000 -0.00382 -0.00385 1.86936 A43 1.92892 0.00033 0.00000 -0.00239 -0.00234 1.92657 A44 1.89602 -0.00041 0.00000 -0.00040 -0.00039 1.89563 A45 1.97334 0.00048 0.00000 0.00857 0.00807 1.98140 A46 1.91955 0.00019 0.00000 0.00008 0.00025 1.91980 A47 1.86862 -0.00037 0.00000 -0.00209 -0.00197 1.86666 A48 1.93254 0.00033 0.00000 -0.00139 -0.00122 1.93132 A49 1.89382 -0.00056 0.00000 -0.00241 -0.00229 1.89153 A50 1.87190 -0.00014 0.00000 -0.00347 -0.00356 1.86835 A51 2.35721 0.00033 0.00000 0.00217 0.00206 2.35927 A52 1.90466 -0.00042 0.00000 -0.00401 -0.00380 1.90086 A53 2.02132 0.00009 0.00000 0.00184 0.00173 2.02305 A54 2.34602 0.00028 0.00000 0.00281 0.00267 2.34869 A55 1.90636 -0.00038 0.00000 -0.00394 -0.00368 1.90268 A56 2.03080 0.00010 0.00000 0.00115 0.00102 2.03182 A57 1.88551 -0.00093 0.00000 -0.00290 -0.00305 1.88246 D1 -1.08246 -0.00068 0.00000 -0.01344 -0.01344 -1.09590 D2 -3.02438 0.00036 0.00000 0.01459 0.01465 -3.00973 D3 0.68090 -0.00534 0.00000 -0.06371 -0.06402 0.61689 D4 -1.09618 -0.00135 0.00000 -0.02131 -0.02094 -1.11712 D5 1.98991 -0.00102 0.00000 -0.03248 -0.03248 1.95744 D6 0.04799 0.00002 0.00000 -0.00445 -0.00439 0.04360 D7 -2.52991 -0.00568 0.00000 -0.08275 -0.08305 -2.61296 D8 1.97620 -0.00169 0.00000 -0.04035 -0.03998 1.93622 D9 0.01257 -0.00002 0.00000 0.00101 0.00118 0.01375 D10 3.08253 -0.00047 0.00000 -0.02312 -0.02288 3.05965 D11 -3.05969 0.00028 0.00000 0.01959 0.01963 -3.04006 D12 0.01027 -0.00017 0.00000 -0.00453 -0.00443 0.00584 D13 0.97001 0.00038 0.00000 -0.00008 -0.00003 0.96999 D14 -0.98899 0.00052 0.00000 0.00642 0.00678 -0.98221 D15 -1.11339 -0.00077 0.00000 -0.01030 -0.01029 -1.12367 D16 -3.07239 -0.00062 0.00000 -0.00380 -0.00348 -3.07587 D17 -0.65009 0.00514 0.00000 0.05908 0.05938 -0.59071 D18 -2.82025 0.00422 0.00000 0.05456 0.05485 -2.76540 D19 1.43462 0.00449 0.00000 0.05979 0.06002 1.49465 D20 1.15148 0.00045 0.00000 0.01381 0.01378 1.16526 D21 -1.01868 -0.00047 0.00000 0.00930 0.00925 -1.00943 D22 -3.04699 -0.00020 0.00000 0.01452 0.01442 -3.03257 D23 3.03469 -0.00055 0.00000 -0.01656 -0.01663 3.01806 D24 0.86453 -0.00147 0.00000 -0.02107 -0.02116 0.84337 D25 -1.16378 -0.00120 0.00000 -0.01584 -0.01599 -1.17977 D26 1.49954 0.00158 0.00000 0.03020 0.03018 1.52973 D27 -0.67062 0.00066 0.00000 0.02569 0.02565 -0.64496 D28 -2.69893 0.00094 0.00000 0.03092 0.03082 -2.66810 D29 1.18564 -0.00008 0.00000 -0.00626 -0.00622 1.17943 D30 -1.88454 0.00041 0.00000 0.01825 0.01839 -1.86615 D31 3.08710 -0.00067 0.00000 -0.03080 -0.03105 3.05605 D32 0.01692 -0.00018 0.00000 -0.00628 -0.00644 0.01048 D33 -0.70274 0.00525 0.00000 0.06158 0.06201 -0.64073 D34 2.51026 0.00574 0.00000 0.08610 0.08662 2.59688 D35 1.22159 0.00073 0.00000 0.00462 0.00436 1.22594 D36 -1.84860 0.00122 0.00000 0.02913 0.02897 -1.81963 D37 -1.01218 0.00000 0.00000 -0.00038 -0.00082 -1.01300 D38 0.94910 -0.00014 0.00000 -0.00638 -0.00722 0.94187 D39 1.09898 0.00027 0.00000 -0.00257 -0.00188 1.09710 D40 3.06025 0.00012 0.00000 -0.00857 -0.00828 3.05198 D41 2.83812 -0.00436 0.00000 -0.05851 -0.05893 2.77918 D42 -1.41457 -0.00460 0.00000 -0.06338 -0.06380 -1.47836 D43 0.67302 -0.00519 0.00000 -0.06107 -0.06150 0.61152 D44 0.91268 0.00105 0.00000 0.00612 0.00601 0.91869 D45 2.94319 0.00082 0.00000 0.00125 0.00114 2.94433 D46 -1.25241 0.00022 0.00000 0.00356 0.00344 -1.24897 D47 -0.93071 0.00158 0.00000 0.03089 0.03119 -0.89952 D48 1.09979 0.00135 0.00000 0.02602 0.02632 1.12612 D49 -3.09580 0.00076 0.00000 0.02834 0.02862 -3.06718 D50 0.53989 -0.00036 0.00000 -0.01186 -0.01167 0.52822 D51 2.57039 -0.00059 0.00000 -0.01673 -0.01653 2.55386 D52 -1.62521 -0.00118 0.00000 -0.01441 -0.01423 -1.63944 D53 0.01361 0.00011 0.00000 0.00415 0.00414 0.01774 D54 0.01226 0.00020 0.00000 0.00483 0.00479 0.01705 D55 -1.91991 0.00341 0.00000 0.04014 0.04028 -1.87964 D56 2.01832 -0.00078 0.00000 -0.04034 -0.04082 1.97750 D57 0.02575 0.00007 0.00000 0.00664 0.00671 0.03247 D58 0.02440 0.00015 0.00000 0.00732 0.00737 0.03177 D59 -1.90777 0.00336 0.00000 0.04263 0.04285 -1.86491 D60 2.03047 -0.00083 0.00000 -0.03785 -0.03825 1.99222 D61 1.92586 -0.00346 0.00000 -0.03664 -0.03677 1.88909 D62 1.92451 -0.00337 0.00000 -0.03595 -0.03611 1.88840 D63 -0.00766 -0.00016 0.00000 -0.00065 -0.00063 -0.00829 D64 -2.35261 -0.00435 0.00000 -0.08112 -0.08173 -2.43434 D65 -1.97070 0.00099 0.00000 0.04405 0.04448 -1.92622 D66 -1.97205 0.00108 0.00000 0.04474 0.04513 -1.92691 D67 2.37897 0.00429 0.00000 0.08004 0.08062 2.45959 D68 0.03402 0.00010 0.00000 -0.00043 -0.00048 0.03354 D69 -1.15729 0.00022 0.00000 -0.00048 -0.00058 -1.15786 D70 1.98451 0.00005 0.00000 -0.00312 -0.00326 1.98126 D71 -3.09966 0.00044 0.00000 0.00231 0.00238 -3.09728 D72 0.04214 0.00027 0.00000 -0.00033 -0.00030 0.04184 D73 -0.80447 0.00057 0.00000 0.00559 0.00601 -0.79846 D74 2.33733 0.00040 0.00000 0.00296 0.00333 2.34066 D75 0.76918 -0.00394 0.00000 -0.07973 -0.08020 0.68899 D76 -2.37220 -0.00411 0.00000 -0.08237 -0.08287 -2.45507 D77 1.15544 -0.00069 0.00000 -0.00300 -0.00296 1.15248 D78 -1.99192 -0.00048 0.00000 0.00305 0.00310 -1.98882 D79 3.11802 -0.00021 0.00000 -0.00464 -0.00470 3.11332 D80 -0.02934 0.00000 0.00000 0.00142 0.00136 -0.02798 D81 0.75841 -0.00093 0.00000 -0.00524 -0.00549 0.75292 D82 -2.38895 -0.00072 0.00000 0.00081 0.00057 -2.38838 D83 -0.79291 0.00415 0.00000 0.08138 0.08171 -0.71120 D84 2.34292 0.00436 0.00000 0.08743 0.08777 2.43069 D85 -0.01400 0.00010 0.00000 0.00274 0.00268 -0.01132 D86 2.14905 0.00095 0.00000 0.00815 0.00809 2.15714 D87 -2.08416 0.00064 0.00000 0.00170 0.00172 -2.08243 D88 -2.17411 -0.00072 0.00000 -0.00182 -0.00184 -2.17595 D89 -0.01106 0.00013 0.00000 0.00359 0.00357 -0.00749 D90 2.03892 -0.00018 0.00000 -0.00286 -0.00280 2.03612 D91 2.05827 -0.00044 0.00000 0.00443 0.00438 2.06266 D92 -2.06186 0.00041 0.00000 0.00984 0.00979 -2.05207 D93 -0.01188 0.00010 0.00000 0.00339 0.00342 -0.00846 D94 -0.06066 -0.00021 0.00000 0.00147 0.00141 -0.05925 D95 3.08110 -0.00035 0.00000 -0.00060 -0.00069 3.08041 D96 0.05582 0.00012 0.00000 -0.00181 -0.00173 0.05410 D97 -3.09037 0.00029 0.00000 0.00303 0.00310 -3.08726 Item Value Threshold Converged? Maximum Force 0.010283 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.219987 0.001800 NO RMS Displacement 0.043629 0.001200 NO Predicted change in Energy=-1.139814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736529 -0.691894 1.337573 2 6 0 1.146816 -1.358990 0.194593 3 6 0 1.093183 1.352056 0.137242 4 6 0 0.715763 0.711153 1.314421 5 6 0 -0.561529 -0.617847 -1.226860 6 6 0 -0.532011 0.783910 -1.183747 7 1 0 1.002389 2.451132 0.080698 8 1 0 1.053192 -2.458644 0.143664 9 6 0 2.200007 0.761377 -0.671938 10 1 0 2.144522 1.132506 -1.728437 11 1 0 3.165900 1.142867 -0.237231 12 6 0 2.222742 -0.763225 -0.644993 13 1 0 2.171209 -1.178036 -1.685450 14 1 0 3.204927 -1.096039 -0.205031 15 6 0 -1.763040 -1.059098 -0.471094 16 6 0 -1.732401 1.216937 -0.404068 17 8 0 -2.244001 -2.137293 -0.163167 18 8 0 -2.177331 2.294951 -0.045507 19 8 0 -2.470441 0.080324 -0.030607 20 1 0 -0.277181 -1.178720 -2.126963 21 1 0 -0.251181 1.381815 -2.063856 22 1 0 0.356885 -1.242555 2.210893 23 1 0 0.325215 1.281147 2.170082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385552 0.000000 3 C 2.397025 2.712184 0.000000 4 C 1.403391 2.392763 1.392463 0.000000 5 C 2.875197 2.342705 2.911936 3.139399 0.000000 6 C 3.185003 3.051279 2.170037 2.793399 1.402731 7 H 3.395442 3.814559 1.104268 2.152151 3.684315 8 H 2.155714 1.104807 3.810916 3.395901 2.806100 9 C 2.879566 2.521120 1.492894 2.480146 3.136284 10 H 3.835530 3.301669 2.152737 3.387901 3.261598 11 H 3.427564 3.243834 2.116635 2.932093 4.239482 12 C 2.478807 1.489114 2.522343 2.878208 2.848135 13 H 3.381317 2.148648 3.299351 3.832308 2.827008 14 H 2.938698 2.112975 3.251120 3.430833 3.931793 15 C 3.107082 3.000056 3.787051 3.530767 1.486444 16 C 3.573872 3.909435 2.880139 3.033567 2.326877 17 O 3.636614 3.497340 4.837624 4.365446 2.504171 18 O 4.395990 4.945592 3.408623 3.567606 3.534233 19 O 3.571119 3.899601 3.787465 3.515529 2.358476 20 H 3.642473 2.729448 3.661878 4.049775 1.098006 21 H 4.104334 3.816675 2.579348 3.577363 2.189869 22 H 1.100020 2.168643 3.402083 2.179318 3.612740 23 H 2.180628 3.398221 2.174222 1.099807 3.991454 6 7 8 9 10 6 C 0.000000 7 H 2.594770 0.000000 8 H 3.845653 4.910443 0.000000 9 C 2.779636 2.203638 3.514104 0.000000 10 H 2.753549 2.513208 4.194296 1.121163 0.000000 11 H 3.833965 2.548218 4.192791 1.125812 1.807489 12 C 3.205082 3.513970 2.205510 1.525010 2.184895 13 H 3.377623 4.201938 2.497114 2.188460 2.311095 14 H 4.296138 4.185121 2.570650 2.162836 2.900282 15 C 2.328087 4.502642 3.204344 4.365800 4.653287 16 C 1.495442 3.039294 4.644291 3.967760 4.097757 17 O 3.536372 5.626025 3.326995 5.330135 5.692169 18 O 2.507172 3.186053 5.750542 4.680315 4.781416 19 O 2.362685 4.206384 4.346576 4.763216 5.028677 20 H 2.192376 4.436991 2.926404 3.466631 3.371235 21 H 1.100430 2.704439 4.617755 2.886296 2.431883 22 H 4.052194 4.312508 2.497430 3.965294 4.935066 23 H 3.497177 2.488565 4.315363 3.444137 4.304698 11 12 13 14 15 11 H 0.000000 12 C 2.165410 0.000000 13 H 2.910899 1.121282 0.000000 14 H 2.239477 1.126507 1.807467 0.000000 15 C 5.403498 4.000531 4.119117 4.975224 0.000000 16 C 4.901701 4.429700 4.755629 5.455885 2.277228 17 O 6.327081 4.698086 4.767767 5.547682 1.220101 18 O 5.469384 5.391889 5.801797 6.363407 3.406231 19 O 5.739340 4.807808 5.085950 5.798625 1.411640 20 H 4.562417 2.935726 2.487880 3.978157 2.228001 21 H 3.882022 3.568567 3.544574 4.641086 3.283393 22 H 4.424264 3.444890 4.298537 3.737579 3.423564 23 H 3.726093 3.962917 4.931572 4.425484 4.100410 16 17 18 19 20 16 C 0.000000 17 O 3.401562 0.000000 18 O 1.220100 4.434307 0.000000 19 O 1.405726 2.233086 2.233989 0.000000 20 H 3.290167 2.940023 4.473188 3.284857 0.000000 21 H 2.230716 4.468564 2.935575 3.279191 2.561444 22 H 4.153580 3.633363 4.901789 3.842928 4.384416 23 H 3.296081 4.871412 3.492759 3.755089 4.987826 21 22 23 21 H 0.000000 22 H 5.052775 0.000000 23 H 4.274178 2.524230 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 -1.050984 0.679252 1.463741 2 6 0 -1.442346 1.340709 0.310890 3 6 0 -1.272079 -1.364965 0.231660 4 6 0 -0.970109 -0.721376 1.428974 5 6 0 0.352013 0.686750 -1.045901 6 6 0 0.379946 -0.715394 -1.016510 7 1 0 -1.132768 -2.458622 0.169104 8 1 0 -1.393220 2.443794 0.273629 9 6 0 -2.369102 -0.812511 -0.616910 10 1 0 -2.255188 -1.169762 -1.673509 11 1 0 -3.334876 -1.238633 -0.225564 12 6 0 -2.457226 0.709437 -0.577352 13 1 0 -2.381074 1.137059 -1.611090 14 1 0 -3.469620 0.996216 -0.175065 15 6 0 1.502182 1.169792 -0.237633 16 6 0 1.564919 -1.106117 -0.192178 17 8 0 1.924328 2.263819 0.099328 18 8 0 2.040028 -2.168337 0.174706 19 8 0 2.238580 0.056324 0.221315 20 1 0 0.081002 1.244769 -1.951872 21 1 0 0.160535 -1.315140 -1.912675 22 1 0 -0.730658 1.236000 2.356751 23 1 0 -0.590893 -1.283596 2.294814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2439646 0.8096902 0.6276532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9526773361 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.397537464705E-01 A.U. after 14 cycles Convg = 0.9666D-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 -0.001766419 0.001577824 -0.002209276 2 6 0.003529925 -0.002114162 0.000904311 3 6 0.006195775 0.005375786 0.004007807 4 6 -0.000715914 -0.001620060 -0.002715123 5 6 -0.003622377 -0.002512463 -0.005244430 6 6 -0.006326702 -0.000201484 -0.005459193 7 1 -0.003612818 -0.001074179 -0.003450430 8 1 -0.004506108 0.002613487 -0.003919195 9 6 -0.004775882 -0.002946244 -0.003248219 10 1 -0.000044346 -0.000509785 -0.000201587 11 1 0.000108265 0.000852895 -0.000816038 12 6 -0.005019984 0.002626593 -0.003678102 13 1 -0.000098158 0.000899446 -0.000367258 14 1 0.000037786 -0.001284436 -0.000809428 15 6 0.003776224 -0.002011058 0.005497851 16 6 0.003790501 0.001630910 0.005089735 17 8 -0.000898090 -0.000138165 -0.001256070 18 8 -0.000831418 0.000214245 -0.001129719 19 8 0.000993998 -0.000097145 0.001775151 20 1 0.010512158 -0.004932861 0.009999804 21 1 0.010037691 0.003743398 0.009503893 22 1 -0.003568550 0.000410112 -0.001211725 23 1 -0.003195558 -0.000502652 -0.001062759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010512158 RMS 0.003741791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007229089 RMS 0.001574766 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04722 0.00014 0.00130 0.00167 0.00585 Eigenvalues --- 0.00634 0.00907 0.01074 0.01267 0.01307 Eigenvalues --- 0.01561 0.01696 0.01962 0.02029 0.02288 Eigenvalues --- 0.02489 0.02583 0.02801 0.03037 0.03255 Eigenvalues --- 0.03354 0.03695 0.04407 0.05135 0.05506 Eigenvalues --- 0.05545 0.05945 0.06111 0.06668 0.06681 Eigenvalues --- 0.07074 0.09043 0.10009 0.10065 0.10346 Eigenvalues --- 0.12554 0.14457 0.15694 0.15743 0.19231 Eigenvalues --- 0.23995 0.24636 0.25852 0.26138 0.28184 Eigenvalues --- 0.28291 0.30309 0.30826 0.31833 0.32294 Eigenvalues --- 0.32379 0.33110 0.35898 0.36658 0.37054 Eigenvalues --- 0.38044 0.38356 0.41167 0.43592 0.56198 Eigenvalues --- 0.68675 1.18791 1.19527 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 -0.45862 -0.42936 -0.28812 -0.23805 -0.21955 R12 D67 D64 D7 D76 1 -0.21020 -0.13105 0.12855 0.11768 0.11733 RFO step: Lambda0=8.048270201D-06 Lambda=-1.36624044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.03408126 RMS(Int)= 0.00055743 Iteration 2 RMS(Cart)= 0.00050377 RMS(Int)= 0.00026686 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61831 -0.00012 0.00000 0.00206 0.00202 2.62034 R2 2.65203 0.00037 0.00000 -0.00009 -0.00005 2.65197 R3 2.07874 0.00006 0.00000 0.00049 0.00049 2.07922 R4 4.42707 -0.00436 0.00000 -0.10555 -0.10574 4.32133 R5 2.08778 0.00019 0.00000 -0.00121 -0.00124 2.08655 R6 2.81402 0.00026 0.00000 -0.00043 -0.00058 2.81344 R7 5.15791 -0.00723 0.00000 -0.18498 -0.18462 4.97329 R8 2.63137 -0.00098 0.00000 -0.00495 -0.00487 2.62650 R9 4.10078 -0.00259 0.00000 -0.00843 -0.00863 4.09215 R10 2.08676 0.00012 0.00000 -0.00181 -0.00175 2.08501 R11 2.82116 0.00013 0.00000 -0.00196 -0.00180 2.81936 R12 4.87426 -0.00620 0.00000 -0.10274 -0.10263 4.77163 R13 2.07833 0.00005 0.00000 0.00066 0.00066 2.07899 R14 2.65078 0.00275 0.00000 0.01749 0.01769 2.66847 R15 5.30276 -0.00461 0.00000 -0.12736 -0.12742 5.17534 R16 2.80897 0.00019 0.00000 -0.00012 -0.00007 2.80890 R17 2.07493 0.00020 0.00000 -0.00652 -0.00675 2.06818 R18 4.90340 -0.00226 0.00000 -0.02110 -0.02116 4.88225 R19 2.82598 -0.00001 0.00000 -0.00367 -0.00356 2.82242 R20 2.07951 0.00007 0.00000 -0.00802 -0.00790 2.07161 R21 2.11869 0.00002 0.00000 0.00074 0.00074 2.11943 R22 2.12748 0.00007 0.00000 0.00058 0.00058 2.12806 R23 2.88185 0.00073 0.00000 -0.00147 -0.00146 2.88040 R24 2.11892 0.00001 0.00000 0.00053 0.00053 2.11945 R25 2.12879 0.00010 0.00000 0.00037 0.00037 2.12916 R26 2.30566 0.00016 0.00000 0.00026 0.00026 2.30592 R27 2.66761 0.00082 0.00000 -0.00176 -0.00200 2.66562 R28 2.30565 0.00016 0.00000 0.00026 0.00026 2.30592 R29 2.65644 0.00089 0.00000 0.00136 0.00117 2.65761 A1 2.06249 0.00066 0.00000 0.00477 0.00465 2.06714 A2 2.11309 -0.00006 0.00000 -0.00194 -0.00191 2.11117 A3 2.10419 -0.00062 0.00000 -0.00405 -0.00405 2.10014 A4 1.70346 -0.00159 0.00000 -0.01165 -0.01151 1.69195 A5 2.08536 0.00053 0.00000 0.00429 0.00402 2.08938 A6 2.07880 0.00072 0.00000 0.01120 0.01073 2.08954 A7 2.11222 -0.00083 0.00000 0.00544 0.00565 2.11787 A8 1.62904 -0.00158 0.00000 -0.01154 -0.01141 1.61763 A9 2.01912 0.00044 0.00000 0.00369 0.00342 2.02253 A10 1.55311 -0.00101 0.00000 -0.02790 -0.02775 1.52537 A11 1.44141 -0.00167 0.00000 -0.01817 -0.01818 1.42323 A12 1.76311 -0.00203 0.00000 -0.03118 -0.03085 1.73226 A13 2.07043 0.00058 0.00000 0.01071 0.00997 2.08040 A14 2.06811 0.00103 0.00000 0.01616 0.01529 2.08340 A15 2.19624 -0.00130 0.00000 -0.02008 -0.02021 2.17604 A16 1.69281 -0.00203 0.00000 -0.02681 -0.02667 1.66614 A17 2.01197 0.00056 0.00000 0.00828 0.00746 2.01943 A18 1.47261 -0.00073 0.00000 -0.01849 -0.01821 1.45439 A19 1.49918 -0.00187 0.00000 -0.02490 -0.02453 1.47465 A20 2.06019 0.00074 0.00000 0.00387 0.00383 2.06402 A21 2.10663 -0.00064 0.00000 -0.00449 -0.00454 2.10209 A22 2.11231 -0.00014 0.00000 -0.00106 -0.00113 2.11118 A23 1.85683 0.00014 0.00000 0.00873 0.00858 1.86541 A24 1.75893 -0.00189 0.00000 -0.02466 -0.02459 1.73434 A25 2.25032 0.00058 0.00000 0.02005 0.02014 2.27047 A26 1.87342 -0.00005 0.00000 -0.00278 -0.00282 1.87060 A27 2.12964 0.00140 0.00000 0.02426 0.02343 2.15307 A28 1.59287 -0.00178 0.00000 -0.02598 -0.02580 1.56707 A29 1.48697 -0.00220 0.00000 -0.05346 -0.05285 1.43412 A30 2.06518 0.00110 0.00000 0.02307 0.02172 2.08690 A31 1.87141 0.00046 0.00000 0.00069 0.00069 1.87210 A32 1.78030 -0.00187 0.00000 -0.01926 -0.01930 1.76099 A33 2.30434 0.00070 0.00000 0.00285 0.00286 2.30720 A34 1.86345 0.00001 0.00000 -0.00192 -0.00218 1.86128 A35 2.12204 0.00161 0.00000 0.03169 0.03078 2.15282 A36 1.60535 -0.00161 0.00000 -0.01341 -0.01330 1.59206 A37 1.46029 -0.00254 0.00000 -0.05514 -0.05452 1.40577 A38 2.05387 0.00100 0.00000 0.02263 0.02101 2.07488 A39 1.92101 0.00015 0.00000 0.00113 0.00109 1.92210 A40 1.86787 -0.00026 0.00000 0.00008 0.00006 1.86792 A41 1.97908 0.00045 0.00000 0.00419 0.00428 1.98336 A42 1.86936 -0.00013 0.00000 -0.00402 -0.00401 1.86535 A43 1.92657 0.00011 0.00000 -0.00410 -0.00411 1.92247 A44 1.89563 -0.00037 0.00000 0.00241 0.00235 1.89798 A45 1.98140 0.00040 0.00000 0.00394 0.00371 1.98511 A46 1.91980 0.00007 0.00000 0.00019 0.00028 1.92008 A47 1.86666 -0.00015 0.00000 0.00114 0.00118 1.86783 A48 1.93132 0.00023 0.00000 -0.00300 -0.00291 1.92841 A49 1.89153 -0.00047 0.00000 0.00112 0.00116 1.89268 A50 1.86835 -0.00014 0.00000 -0.00368 -0.00372 1.86462 A51 2.35927 0.00024 0.00000 -0.00174 -0.00181 2.35746 A52 1.90086 -0.00043 0.00000 0.00120 0.00135 1.90221 A53 2.02305 0.00019 0.00000 0.00054 0.00047 2.02351 A54 2.34869 0.00024 0.00000 0.00052 0.00040 2.34909 A55 1.90268 -0.00040 0.00000 0.00138 0.00162 1.90430 A56 2.03182 0.00015 0.00000 -0.00190 -0.00202 2.02980 A57 1.88246 0.00085 0.00000 0.00257 0.00245 1.88491 D1 -1.09590 -0.00088 0.00000 -0.01862 -0.01865 -1.11455 D2 -3.00973 0.00046 0.00000 0.00806 0.00803 -3.00170 D3 0.61689 -0.00349 0.00000 -0.03643 -0.03651 0.58037 D4 -1.11712 -0.00120 0.00000 -0.02350 -0.02335 -1.14046 D5 1.95744 -0.00124 0.00000 -0.03445 -0.03445 1.92299 D6 0.04360 0.00010 0.00000 -0.00777 -0.00777 0.03584 D7 -2.61296 -0.00385 0.00000 -0.05226 -0.05231 -2.66527 D8 1.93622 -0.00155 0.00000 -0.03933 -0.03915 1.89707 D9 0.01375 -0.00002 0.00000 -0.00156 -0.00142 0.01233 D10 3.05965 -0.00047 0.00000 -0.02126 -0.02115 3.03849 D11 -3.04006 0.00031 0.00000 0.01408 0.01417 -3.02589 D12 0.00584 -0.00015 0.00000 -0.00562 -0.00557 0.00028 D13 0.96999 -0.00009 0.00000 0.00092 0.00081 0.97080 D14 -0.98221 0.00066 0.00000 0.01083 0.01085 -0.97136 D15 -1.12367 -0.00030 0.00000 -0.00664 -0.00652 -1.13019 D16 -3.07587 0.00045 0.00000 0.00327 0.00352 -3.07235 D17 -0.59071 0.00340 0.00000 0.03306 0.03310 -0.55761 D18 -2.76540 0.00273 0.00000 0.03395 0.03397 -2.73143 D19 1.49465 0.00294 0.00000 0.03757 0.03757 1.53222 D20 1.16526 0.00076 0.00000 0.01476 0.01478 1.18004 D21 -1.00943 0.00010 0.00000 0.01564 0.01564 -0.99378 D22 -3.03257 0.00031 0.00000 0.01927 0.01924 -3.01332 D23 3.01806 -0.00043 0.00000 -0.00985 -0.00986 3.00820 D24 0.84337 -0.00109 0.00000 -0.00897 -0.00899 0.83438 D25 -1.17977 -0.00088 0.00000 -0.00534 -0.00539 -1.18516 D26 1.52973 0.00161 0.00000 0.03106 0.03115 1.56087 D27 -0.64496 0.00095 0.00000 0.03195 0.03201 -0.61295 D28 -2.66810 0.00115 0.00000 0.03557 0.03562 -2.63249 D29 1.17943 0.00018 0.00000 -0.00557 -0.00564 1.17379 D30 -1.86615 0.00066 0.00000 0.01440 0.01440 -1.85175 D31 3.05605 -0.00086 0.00000 -0.02996 -0.03015 3.02590 D32 0.01048 -0.00038 0.00000 -0.01000 -0.01011 0.00036 D33 -0.64073 0.00347 0.00000 0.03979 0.03996 -0.60076 D34 2.59688 0.00396 0.00000 0.05976 0.06000 2.65689 D35 1.22594 0.00065 0.00000 0.00241 0.00237 1.22831 D36 -1.81963 0.00114 0.00000 0.02238 0.02241 -1.79722 D37 -1.01300 0.00003 0.00000 -0.00480 -0.00498 -1.01798 D38 0.94187 -0.00058 0.00000 -0.01478 -0.01514 0.92673 D39 1.09710 -0.00002 0.00000 -0.00395 -0.00356 1.09354 D40 3.05198 -0.00063 0.00000 -0.01393 -0.01373 3.03825 D41 2.77918 -0.00283 0.00000 -0.04097 -0.04119 2.73800 D42 -1.47836 -0.00306 0.00000 -0.04511 -0.04533 -1.52370 D43 0.61152 -0.00343 0.00000 -0.03954 -0.03978 0.57175 D44 0.91869 0.00047 0.00000 0.00711 0.00704 0.92573 D45 2.94433 0.00024 0.00000 0.00298 0.00289 2.94722 D46 -1.24897 -0.00012 0.00000 0.00855 0.00844 -1.24052 D47 -0.89952 0.00136 0.00000 0.02715 0.02723 -0.87229 D48 1.12612 0.00114 0.00000 0.02301 0.02308 1.14920 D49 -3.06718 0.00077 0.00000 0.02858 0.02864 -3.03855 D50 0.52822 -0.00045 0.00000 -0.00676 -0.00655 0.52167 D51 2.55386 -0.00067 0.00000 -0.01089 -0.01070 2.54316 D52 -1.63944 -0.00104 0.00000 -0.00533 -0.00515 -1.64459 D53 0.01774 0.00009 0.00000 0.00431 0.00426 0.02200 D54 0.01705 0.00006 0.00000 0.00645 0.00643 0.02348 D55 -1.87964 0.00200 0.00000 0.02659 0.02665 -1.85299 D56 1.97750 -0.00156 0.00000 -0.04535 -0.04575 1.93175 D57 0.03247 0.00022 0.00000 0.00690 0.00694 0.03941 D58 0.03177 0.00019 0.00000 0.00904 0.00912 0.04089 D59 -1.86491 0.00213 0.00000 0.02919 0.02933 -1.83558 D60 1.99222 -0.00142 0.00000 -0.04276 -0.04306 1.94916 D61 1.88909 -0.00199 0.00000 -0.02086 -0.02093 1.86816 D62 1.88840 -0.00202 0.00000 -0.01872 -0.01876 1.86964 D63 -0.00829 -0.00008 0.00000 0.00142 0.00146 -0.00683 D64 -2.43434 -0.00364 0.00000 -0.07052 -0.07094 -2.50527 D65 -1.92622 0.00166 0.00000 0.04663 0.04688 -1.87934 D66 -1.92691 0.00163 0.00000 0.04877 0.04905 -1.87786 D67 2.45959 0.00357 0.00000 0.06891 0.06927 2.52886 D68 0.03354 0.00001 0.00000 -0.00304 -0.00312 0.03041 D69 -1.15786 -0.00024 0.00000 -0.00771 -0.00770 -1.16556 D70 1.98126 -0.00039 0.00000 -0.00673 -0.00672 1.97454 D71 -3.09728 0.00039 0.00000 -0.00632 -0.00632 -3.10360 D72 0.04184 0.00024 0.00000 -0.00533 -0.00535 0.03649 D73 -0.79846 0.00023 0.00000 0.00334 0.00376 -0.79471 D74 2.34066 0.00008 0.00000 0.00433 0.00473 2.34539 D75 0.68899 -0.00326 0.00000 -0.07193 -0.07235 0.61664 D76 -2.45507 -0.00341 0.00000 -0.07095 -0.07137 -2.52645 D77 1.15248 -0.00006 0.00000 0.00834 0.00826 1.16074 D78 -1.98882 0.00015 0.00000 0.01085 0.01076 -1.97806 D79 3.11332 -0.00031 0.00000 0.00046 0.00043 3.11375 D80 -0.02798 -0.00011 0.00000 0.00298 0.00294 -0.02505 D81 0.75292 -0.00034 0.00000 0.00420 0.00407 0.75699 D82 -2.38838 -0.00014 0.00000 0.00672 0.00657 -2.38181 D83 -0.71120 0.00339 0.00000 0.07400 0.07424 -0.63695 D84 2.43069 0.00360 0.00000 0.07651 0.07674 2.50743 D85 -0.01132 0.00015 0.00000 0.00531 0.00528 -0.00604 D86 2.15714 0.00073 0.00000 0.00619 0.00616 2.16330 D87 -2.08243 0.00042 0.00000 0.00070 0.00071 -2.08173 D88 -2.17595 -0.00046 0.00000 0.00389 0.00386 -2.17209 D89 -0.00749 0.00012 0.00000 0.00476 0.00474 -0.00275 D90 2.03612 -0.00020 0.00000 -0.00073 -0.00071 2.03541 D91 2.06266 -0.00015 0.00000 0.00966 0.00965 2.07230 D92 -2.05207 0.00044 0.00000 0.01054 0.01053 -2.04154 D93 -0.00846 0.00012 0.00000 0.00505 0.00508 -0.00338 D94 -0.05925 -0.00034 0.00000 0.00704 0.00705 -0.05220 D95 3.08041 -0.00046 0.00000 0.00781 0.00781 3.08822 D96 0.05410 0.00029 0.00000 -0.00617 -0.00615 0.04795 D97 -3.08726 0.00045 0.00000 -0.00417 -0.00416 -3.09143 Item Value Threshold Converged? Maximum Force 0.007229 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.171384 0.001800 NO RMS Displacement 0.034068 0.001200 NO Predicted change in Energy=-6.763579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690234 -0.682907 1.316292 2 6 0 1.124144 -1.354178 0.183225 3 6 0 1.102113 1.367239 0.143492 4 6 0 0.685271 0.720362 1.300890 5 6 0 -0.529766 -0.627550 -1.218848 6 6 0 -0.508847 0.783877 -1.180802 7 1 0 1.001001 2.463710 0.073543 8 1 0 1.013231 -2.450970 0.120789 9 6 0 2.189303 0.763740 -0.680944 10 1 0 2.124771 1.135971 -1.736957 11 1 0 3.166062 1.136153 -0.262141 12 6 0 2.197081 -0.760350 -0.661006 13 1 0 2.133773 -1.166953 -1.704353 14 1 0 3.181193 -1.106234 -0.235148 15 6 0 -1.717287 -1.070086 -0.442087 16 6 0 -1.697982 1.207966 -0.382787 17 8 0 -2.190012 -2.149952 -0.126808 18 8 0 -2.146598 2.282912 -0.019172 19 8 0 -2.419514 0.066592 0.010229 20 1 0 -0.202791 -1.211189 -2.085013 21 1 0 -0.189469 1.404833 -2.025888 22 1 0 0.266192 -1.230668 2.171135 23 1 0 0.258060 1.285517 2.142575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386623 0.000000 3 C 2.397541 2.721797 0.000000 4 C 1.403363 2.396978 1.389884 0.000000 5 C 2.813965 2.286748 2.915164 3.105199 0.000000 6 C 3.134443 3.016374 2.165470 2.754769 1.412094 7 H 3.397381 3.821448 1.103342 2.155302 3.683667 8 H 2.158611 1.104153 3.819312 3.399640 2.738673 9 C 2.885992 2.523277 1.491941 2.488306 3.101348 10 H 3.832563 3.299878 2.152998 3.387242 3.228778 11 H 3.454005 3.251081 2.116086 2.961465 4.205363 12 C 2.487226 1.488809 2.524442 2.885675 2.786488 13 H 3.382662 2.148804 3.301664 3.832963 2.760635 14 H 2.964970 2.113755 3.253307 3.453331 3.868852 15 C 3.006321 2.923261 3.772595 3.466404 1.486406 16 C 3.487957 3.853485 2.853571 2.958448 2.330846 17 O 3.539855 3.422427 4.825120 4.306307 2.503333 18 O 4.315920 4.895625 3.379208 3.493367 3.538949 19 O 3.455153 3.821784 3.756502 3.425334 2.358731 20 H 3.556044 2.631750 3.649288 3.997985 1.094436 21 H 4.037661 3.770664 2.525036 3.507296 2.213074 22 H 1.100278 2.168668 3.399886 2.177033 3.534018 23 H 2.178122 3.399580 2.171505 1.100155 3.947107 6 7 8 9 10 6 C 0.000000 7 H 2.583575 0.000000 8 H 3.804616 4.914922 0.000000 9 C 2.744135 2.207082 3.515719 0.000000 10 H 2.714631 2.510709 4.189617 1.121554 0.000000 11 H 3.804338 2.561753 4.201044 1.126119 1.805372 12 C 3.158619 3.516352 2.207012 1.524240 2.181498 13 H 3.326151 4.198309 2.497090 2.185869 2.303172 14 H 4.252431 4.194404 2.575862 2.163187 2.898092 15 C 2.333068 4.488059 3.111174 4.322200 4.615711 16 C 1.493560 3.011584 4.581711 3.923929 4.056156 17 O 3.541832 5.613250 3.226869 5.289146 5.657493 18 O 2.505738 3.154151 5.693308 4.641753 4.744561 19 O 2.362986 4.177333 4.258413 4.712211 4.984653 20 H 2.211686 4.428697 2.807371 3.404976 3.323830 21 H 1.096247 2.635536 4.574050 2.806855 2.347654 22 H 3.986799 4.311411 2.500225 3.976226 4.932391 23 H 3.447408 2.494192 4.315002 3.460378 4.307869 11 12 13 14 15 11 H 0.000000 12 C 2.166735 0.000000 13 H 2.906870 1.121565 0.000000 14 H 2.242601 1.126705 1.805364 0.000000 15 C 5.361620 3.932702 4.053808 4.902982 0.000000 16 C 4.866069 4.373007 4.697778 5.402190 2.278905 17 O 6.285247 4.632812 4.706384 5.472743 1.220239 18 O 5.440445 5.342373 5.750041 6.318094 3.406723 19 O 5.693576 4.737863 5.019347 5.727447 1.410584 20 H 4.492443 2.826736 2.367781 3.858025 2.238932 21 H 3.800340 3.499507 3.480649 4.568760 3.311778 22 H 4.464518 3.459849 4.302479 3.781919 3.284648 23 H 3.776432 3.975606 4.932724 4.463042 4.016383 16 17 18 19 20 16 C 0.000000 17 O 3.403415 0.000000 18 O 1.220239 4.434384 0.000000 19 O 1.406345 2.232603 2.233254 0.000000 20 H 3.314435 2.943619 4.500536 3.307057 0.000000 21 H 2.239229 4.499464 2.937394 3.302993 2.616724 22 H 4.040722 3.486913 4.792103 3.683126 4.281953 23 H 3.195240 4.790157 3.383833 3.633467 4.931371 21 22 23 21 H 0.000000 22 H 4.976796 0.000000 23 H 4.194115 2.516361 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 -0.955530 0.676265 1.459611 2 6 0 -1.390573 1.346111 0.326136 3 6 0 -1.275465 -1.372342 0.255843 4 6 0 -0.902664 -0.725753 1.428328 5 6 0 0.313129 0.692572 -1.052089 6 6 0 0.339404 -0.719114 -1.030529 7 1 0 -1.135906 -2.463860 0.175366 8 1 0 -1.315786 2.446691 0.278337 9 6 0 -2.366803 -0.795959 -0.582402 10 1 0 -2.269819 -1.153070 -1.641150 11 1 0 -3.338068 -1.206100 -0.186709 12 6 0 -2.426667 0.726652 -0.545260 13 1 0 -2.357572 1.147682 -1.582501 14 1 0 -3.429787 1.034016 -0.134476 15 6 0 1.470125 1.165509 -0.247668 16 6 0 1.527019 -1.112446 -0.214697 17 8 0 1.899918 2.256827 0.088913 18 8 0 2.004933 -2.175956 0.145203 19 8 0 2.201883 0.047791 0.205081 20 1 0 -0.017107 1.275236 -1.917673 21 1 0 0.057239 -1.340270 -1.888611 22 1 0 -0.566479 1.227684 2.328626 23 1 0 -0.472433 -1.286272 2.271573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451122 0.8350597 0.6411919 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0836918804 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.462478416358E-01 A.U. after 15 cycles Convg = 0.2517D-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 -0.000061342 0.001712461 -0.001275743 2 6 0.001124504 -0.000196751 -0.000371541 3 6 0.003918570 0.003219895 0.000506664 4 6 -0.000225900 -0.002911155 -0.000519983 5 6 -0.003069271 0.007230773 -0.002460118 6 6 -0.006303681 -0.009442322 -0.003059440 7 1 -0.002169797 -0.000585991 -0.002272445 8 1 -0.003294976 0.002154777 -0.002867034 9 6 -0.002462620 -0.001685739 -0.001471912 10 1 -0.000085514 -0.000180762 -0.000099608 11 1 0.000172693 0.000467650 -0.000667510 12 6 -0.002287457 0.001705480 -0.001536521 13 1 -0.000067148 0.000651872 -0.000291412 14 1 0.000086950 -0.000947023 -0.000682381 15 6 0.002777718 -0.000749970 0.002668698 16 6 0.002902758 0.000745832 0.002763096 17 8 -0.000822469 -0.000489790 -0.000953771 18 8 -0.000818462 0.000480180 -0.000951733 19 8 0.000764784 0.000017560 0.001818013 20 1 0.007553555 -0.003491885 0.007183010 21 1 0.007014725 0.002321628 0.006320356 22 1 -0.002510434 0.000288227 -0.000989603 23 1 -0.002137184 -0.000314946 -0.000789082 ------------------------------------------------------------------- Cartesian Forces: Max 0.009442322 RMS 0.002880500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005334738 RMS 0.001083972 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04708 0.00017 0.00167 0.00203 0.00583 Eigenvalues --- 0.00632 0.00902 0.01060 0.01157 0.01273 Eigenvalues --- 0.01563 0.01689 0.02007 0.02040 0.02290 Eigenvalues --- 0.02488 0.02572 0.02830 0.03020 0.03254 Eigenvalues --- 0.03358 0.03686 0.04419 0.05055 0.05414 Eigenvalues --- 0.05455 0.05864 0.06076 0.06652 0.06672 Eigenvalues --- 0.07092 0.09034 0.09933 0.10043 0.10303 Eigenvalues --- 0.12482 0.14432 0.15676 0.15764 0.19365 Eigenvalues --- 0.23882 0.24527 0.25830 0.26118 0.28114 Eigenvalues --- 0.28249 0.30390 0.30814 0.31790 0.32293 Eigenvalues --- 0.32379 0.33113 0.35888 0.36655 0.37041 Eigenvalues --- 0.38042 0.38336 0.41163 0.43550 0.56192 Eigenvalues --- 0.68659 1.18792 1.19524 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 -0.45251 -0.42973 -0.27826 -0.22636 -0.21829 R12 D67 D64 D76 D84 1 -0.20555 -0.13638 0.13427 0.12285 -0.12136 RFO step: Lambda0=2.829998767D-05 Lambda=-7.97074189D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.02666464 RMS(Int)= 0.00042254 Iteration 2 RMS(Cart)= 0.00034712 RMS(Int)= 0.00019512 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62034 -0.00083 0.00000 0.00132 0.00124 2.62158 R2 2.65197 -0.00168 0.00000 -0.00419 -0.00424 2.64773 R3 2.07922 0.00006 0.00000 0.00045 0.00045 2.07968 R4 4.32133 -0.00258 0.00000 -0.10431 -0.10429 4.21704 R5 2.08655 -0.00036 0.00000 -0.00271 -0.00283 2.08372 R6 2.81344 0.00016 0.00000 0.00143 0.00136 2.81481 R7 4.97329 -0.00498 0.00000 -0.19516 -0.19520 4.77808 R8 2.62650 0.00027 0.00000 0.00353 0.00357 2.63007 R9 4.09215 -0.00125 0.00000 0.00369 0.00366 4.09580 R10 2.08501 -0.00013 0.00000 -0.00212 -0.00211 2.08291 R11 2.81936 -0.00024 0.00000 -0.00159 -0.00151 2.81785 R12 4.77163 -0.00399 0.00000 -0.09144 -0.09165 4.67998 R13 2.07899 0.00006 0.00000 0.00030 0.00030 2.07929 R14 2.66847 -0.00533 0.00000 -0.03257 -0.03238 2.63609 R15 5.17534 -0.00305 0.00000 -0.13262 -0.13246 5.04288 R16 2.80890 -0.00003 0.00000 0.00325 0.00328 2.81218 R17 2.06818 0.00058 0.00000 0.00121 0.00115 2.06933 R18 4.88225 -0.00106 0.00000 -0.00139 -0.00133 4.88092 R19 2.82242 -0.00011 0.00000 -0.00077 -0.00071 2.82171 R20 2.07161 0.00056 0.00000 0.00005 0.00031 2.07191 R21 2.11943 0.00004 0.00000 0.00089 0.00089 2.12032 R22 2.12806 0.00006 0.00000 0.00014 0.00014 2.12820 R23 2.88040 -0.00062 0.00000 -0.00139 -0.00137 2.87903 R24 2.11945 0.00004 0.00000 0.00072 0.00072 2.12017 R25 2.12916 0.00011 0.00000 -0.00013 -0.00013 2.12904 R26 2.30592 0.00051 0.00000 0.00013 0.00013 2.30604 R27 2.66562 -0.00007 0.00000 0.00037 0.00023 2.66585 R28 2.30592 0.00044 0.00000 -0.00001 -0.00001 2.30591 R29 2.65761 -0.00016 0.00000 0.00353 0.00341 2.66102 A1 2.06714 0.00016 0.00000 0.00131 0.00129 2.06843 A2 2.11117 0.00003 0.00000 -0.00206 -0.00212 2.10905 A3 2.10014 -0.00025 0.00000 -0.00108 -0.00117 2.09897 A4 1.69195 -0.00115 0.00000 -0.01035 -0.01035 1.68160 A5 2.08938 -0.00010 0.00000 0.00251 0.00231 2.09170 A6 2.08954 0.00098 0.00000 0.00701 0.00686 2.09640 A7 2.11787 -0.00051 0.00000 0.00994 0.01008 2.12795 A8 1.61763 -0.00062 0.00000 0.00310 0.00312 1.62075 A9 2.02253 0.00002 0.00000 0.00263 0.00250 2.02503 A10 1.52537 -0.00065 0.00000 -0.03412 -0.03411 1.49125 A11 1.42323 -0.00095 0.00000 -0.00371 -0.00378 1.41945 A12 1.73226 -0.00164 0.00000 -0.03176 -0.03154 1.70072 A13 2.08040 0.00014 0.00000 0.00715 0.00671 2.08711 A14 2.08340 0.00092 0.00000 0.00907 0.00864 2.09204 A15 2.17604 -0.00104 0.00000 -0.02047 -0.02066 2.15538 A16 1.66614 -0.00077 0.00000 -0.01391 -0.01399 1.65215 A17 2.01943 0.00006 0.00000 0.00649 0.00603 2.02546 A18 1.45439 -0.00028 0.00000 -0.01155 -0.01141 1.44298 A19 1.47465 -0.00104 0.00000 -0.01393 -0.01373 1.46093 A20 2.06402 0.00004 0.00000 0.00160 0.00168 2.06570 A21 2.10209 -0.00023 0.00000 -0.00126 -0.00141 2.10068 A22 2.11118 0.00011 0.00000 -0.00248 -0.00262 2.10856 A23 1.86541 0.00060 0.00000 0.01383 0.01381 1.87922 A24 1.73434 -0.00135 0.00000 -0.00823 -0.00830 1.72604 A25 2.27047 0.00080 0.00000 0.02614 0.02634 2.29680 A26 1.87060 0.00059 0.00000 0.00474 0.00464 1.87525 A27 2.15307 0.00062 0.00000 0.02525 0.02475 2.17782 A28 1.56707 -0.00151 0.00000 -0.01514 -0.01522 1.55185 A29 1.43412 -0.00166 0.00000 -0.06257 -0.06218 1.37194 A30 2.08690 0.00026 0.00000 0.00300 0.00192 2.08882 A31 1.87210 0.00065 0.00000 0.00369 0.00373 1.87583 A32 1.76099 -0.00131 0.00000 -0.00834 -0.00848 1.75251 A33 2.30720 0.00071 0.00000 0.00351 0.00354 2.31074 A34 1.86128 0.00073 0.00000 0.00675 0.00661 1.86789 A35 2.15282 0.00058 0.00000 0.02748 0.02685 2.17968 A36 1.59206 -0.00145 0.00000 -0.00953 -0.00950 1.58256 A37 1.40577 -0.00170 0.00000 -0.05265 -0.05227 1.35350 A38 2.07488 0.00029 0.00000 0.00527 0.00389 2.07877 A39 1.92210 0.00011 0.00000 -0.00057 -0.00059 1.92151 A40 1.86792 0.00015 0.00000 0.00295 0.00291 1.87083 A41 1.98336 -0.00021 0.00000 0.00141 0.00149 1.98485 A42 1.86535 -0.00021 0.00000 -0.00398 -0.00396 1.86139 A43 1.92247 0.00002 0.00000 -0.00341 -0.00346 1.91901 A44 1.89798 0.00014 0.00000 0.00352 0.00350 1.90149 A45 1.98511 -0.00012 0.00000 0.00103 0.00096 1.98607 A46 1.92008 0.00021 0.00000 0.00021 0.00022 1.92030 A47 1.86783 0.00004 0.00000 0.00269 0.00270 1.87054 A48 1.92841 -0.00015 0.00000 -0.00462 -0.00460 1.92381 A49 1.89268 0.00022 0.00000 0.00458 0.00459 1.89728 A50 1.86462 -0.00020 0.00000 -0.00388 -0.00388 1.86074 A51 2.35746 -0.00003 0.00000 -0.00018 -0.00021 2.35725 A52 1.90221 -0.00011 0.00000 -0.00363 -0.00357 1.89864 A53 2.02351 0.00014 0.00000 0.00381 0.00378 2.02730 A54 2.34909 0.00003 0.00000 0.00280 0.00275 2.35183 A55 1.90430 -0.00015 0.00000 -0.00414 -0.00404 1.90026 A56 2.02980 0.00012 0.00000 0.00135 0.00130 2.03110 A57 1.88491 -0.00104 0.00000 -0.00262 -0.00274 1.88216 D1 -1.11455 -0.00032 0.00000 -0.01589 -0.01580 -1.13035 D2 -3.00170 0.00078 0.00000 0.01460 0.01466 -2.98704 D3 0.58037 -0.00154 0.00000 -0.01702 -0.01701 0.56337 D4 -1.14046 -0.00061 0.00000 -0.02360 -0.02360 -1.16407 D5 1.92299 -0.00097 0.00000 -0.03596 -0.03588 1.88710 D6 0.03584 0.00013 0.00000 -0.00547 -0.00542 0.03041 D7 -2.66527 -0.00218 0.00000 -0.03710 -0.03709 -2.70236 D8 1.89707 -0.00126 0.00000 -0.04367 -0.04368 1.85339 D9 0.01233 -0.00004 0.00000 -0.00235 -0.00227 0.01006 D10 3.03849 -0.00069 0.00000 -0.02338 -0.02339 3.01511 D11 -3.02589 0.00059 0.00000 0.01766 0.01775 -3.00813 D12 0.00028 -0.00006 0.00000 -0.00338 -0.00336 -0.00309 D13 0.97080 0.00039 0.00000 0.00618 0.00605 0.97685 D14 -0.97136 0.00010 0.00000 0.00016 0.00022 -0.97113 D15 -1.13019 -0.00036 0.00000 -0.00015 -0.00013 -1.13032 D16 -3.07235 -0.00065 0.00000 -0.00617 -0.00596 -3.07830 D17 -0.55761 0.00144 0.00000 0.01441 0.01438 -0.54323 D18 -2.73143 0.00157 0.00000 0.01959 0.01957 -2.71186 D19 1.53222 0.00167 0.00000 0.02258 0.02256 1.55478 D20 1.18004 -0.00012 0.00000 0.00522 0.00518 1.18521 D21 -0.99378 0.00001 0.00000 0.01040 0.01037 -0.98341 D22 -3.01332 0.00011 0.00000 0.01340 0.01336 -2.99996 D23 3.00820 -0.00075 0.00000 -0.01596 -0.01603 2.99218 D24 0.83438 -0.00062 0.00000 -0.01078 -0.01083 0.82355 D25 -1.18516 -0.00052 0.00000 -0.00779 -0.00784 -1.19300 D26 1.56087 0.00047 0.00000 0.02506 0.02517 1.58604 D27 -0.61295 0.00060 0.00000 0.03024 0.03036 -0.58259 D28 -2.63249 0.00071 0.00000 0.03324 0.03335 -2.59914 D29 1.17379 -0.00007 0.00000 -0.01064 -0.01079 1.16300 D30 -1.85175 0.00060 0.00000 0.01043 0.01034 -1.84141 D31 3.02590 -0.00096 0.00000 -0.03069 -0.03083 2.99506 D32 0.00036 -0.00028 0.00000 -0.00962 -0.00970 -0.00934 D33 -0.60076 0.00158 0.00000 0.02256 0.02260 -0.57816 D34 2.65689 0.00225 0.00000 0.04362 0.04373 2.70062 D35 1.22831 0.00008 0.00000 -0.00528 -0.00529 1.22302 D36 -1.79722 0.00076 0.00000 0.01578 0.01584 -1.78138 D37 -1.01798 -0.00020 0.00000 -0.00255 -0.00276 -1.02073 D38 0.92673 0.00028 0.00000 0.00265 0.00224 0.92897 D39 1.09354 0.00021 0.00000 -0.00326 -0.00304 1.09050 D40 3.03825 0.00069 0.00000 0.00194 0.00196 3.04020 D41 2.73800 -0.00170 0.00000 -0.02720 -0.02730 2.71069 D42 -1.52370 -0.00181 0.00000 -0.03057 -0.03069 -1.55439 D43 0.57175 -0.00166 0.00000 -0.02331 -0.02339 0.54836 D44 0.92573 0.00047 0.00000 0.01625 0.01616 0.94189 D45 2.94722 0.00036 0.00000 0.01288 0.01278 2.95999 D46 -1.24052 0.00051 0.00000 0.02015 0.02008 -1.22045 D47 -0.87229 0.00076 0.00000 0.02439 0.02446 -0.84784 D48 1.14920 0.00065 0.00000 0.02102 0.02107 1.17027 D49 -3.03855 0.00080 0.00000 0.02829 0.02837 -3.01017 D50 0.52167 -0.00009 0.00000 0.00315 0.00334 0.52500 D51 2.54316 -0.00020 0.00000 -0.00022 -0.00005 2.54311 D52 -1.64459 -0.00005 0.00000 0.00705 0.00725 -1.63733 D53 0.02200 0.00015 0.00000 0.00162 0.00153 0.02353 D54 0.02348 0.00009 0.00000 0.00173 0.00175 0.02523 D55 -1.85299 0.00104 0.00000 0.00666 0.00675 -1.84624 D56 1.93175 -0.00137 0.00000 -0.05089 -0.05121 1.88055 D57 0.03941 0.00026 0.00000 0.00268 0.00258 0.04199 D58 0.04089 0.00020 0.00000 0.00279 0.00280 0.04369 D59 -1.83558 0.00115 0.00000 0.00772 0.00779 -1.82779 D60 1.94916 -0.00126 0.00000 -0.04983 -0.05016 1.89900 D61 1.86816 -0.00088 0.00000 -0.00007 -0.00022 1.86794 D62 1.86964 -0.00094 0.00000 0.00004 0.00000 1.86964 D63 -0.00683 0.00001 0.00000 0.00496 0.00500 -0.00183 D64 -2.50527 -0.00240 0.00000 -0.05258 -0.05296 -2.55823 D65 -1.87934 0.00149 0.00000 0.05096 0.05117 -1.82817 D66 -1.87786 0.00143 0.00000 0.05107 0.05139 -1.82647 D67 2.52886 0.00238 0.00000 0.05599 0.05638 2.58524 D68 0.03041 -0.00003 0.00000 -0.00155 -0.00157 0.02884 D69 -1.16556 0.00024 0.00000 -0.00497 -0.00515 -1.17070 D70 1.97454 0.00019 0.00000 -0.00223 -0.00240 1.97214 D71 -3.10360 -0.00005 0.00000 -0.01817 -0.01824 -3.12184 D72 0.03649 -0.00010 0.00000 -0.01542 -0.01550 0.02100 D73 -0.79471 0.00035 0.00000 0.00516 0.00524 -0.78947 D74 2.34539 0.00030 0.00000 0.00790 0.00798 2.35337 D75 0.61664 -0.00246 0.00000 -0.07602 -0.07585 0.54079 D76 -2.52645 -0.00250 0.00000 -0.07328 -0.07311 -2.59956 D77 1.16074 -0.00034 0.00000 0.00688 0.00700 1.16774 D78 -1.97806 -0.00035 0.00000 0.00417 0.00428 -1.97378 D79 3.11375 0.00008 0.00000 0.00980 0.00982 3.12358 D80 -0.02505 0.00008 0.00000 0.00709 0.00710 -0.01794 D81 0.75699 -0.00029 0.00000 0.00797 0.00801 0.76500 D82 -2.38181 -0.00030 0.00000 0.00526 0.00529 -2.37652 D83 -0.63695 0.00248 0.00000 0.07395 0.07375 -0.56320 D84 2.50743 0.00248 0.00000 0.07123 0.07103 2.57846 D85 -0.00604 0.00004 0.00000 0.00491 0.00492 -0.00112 D86 2.16330 0.00012 0.00000 0.00233 0.00232 2.16561 D87 -2.08173 -0.00008 0.00000 -0.00226 -0.00227 -2.08400 D88 -2.17209 0.00004 0.00000 0.00727 0.00728 -2.16481 D89 -0.00275 0.00011 0.00000 0.00468 0.00468 0.00192 D90 2.03541 -0.00008 0.00000 0.00009 0.00009 2.03550 D91 2.07230 0.00020 0.00000 0.01195 0.01198 2.08428 D92 -2.04154 0.00027 0.00000 0.00937 0.00938 -2.03216 D93 -0.00338 0.00007 0.00000 0.00478 0.00479 0.00141 D94 -0.05220 0.00020 0.00000 0.02007 0.02006 -0.03213 D95 3.08822 0.00016 0.00000 0.02222 0.02222 3.11044 D96 0.04795 -0.00019 0.00000 -0.01691 -0.01693 0.03102 D97 -3.09143 -0.00019 0.00000 -0.01907 -0.01909 -3.11052 Item Value Threshold Converged? Maximum Force 0.005335 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.130219 0.001800 NO RMS Displacement 0.026676 0.001200 NO Predicted change in Energy=-3.955464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658429 -0.675272 1.297066 2 6 0 1.104420 -1.345156 0.167071 3 6 0 1.113741 1.379124 0.146146 4 6 0 0.668028 0.725800 1.291369 5 6 0 -0.507850 -0.626542 -1.198230 6 6 0 -0.496055 0.768086 -1.170227 7 1 0 1.000932 2.472535 0.064722 8 1 0 0.971627 -2.436943 0.088202 9 6 0 2.189493 0.768000 -0.686194 10 1 0 2.120407 1.143011 -1.741436 11 1 0 3.173779 1.132507 -0.277995 12 6 0 2.182782 -0.755455 -0.674411 13 1 0 2.112450 -1.151147 -1.721905 14 1 0 3.165085 -1.117904 -0.258449 15 6 0 -1.690306 -1.078453 -0.415835 16 6 0 -1.679197 1.199202 -0.367782 17 8 0 -2.159647 -2.162032 -0.108069 18 8 0 -2.133357 2.276246 -0.017510 19 8 0 -2.388422 0.056101 0.048398 20 1 0 -0.142253 -1.237719 -2.030049 21 1 0 -0.143670 1.408749 -1.987227 22 1 0 0.197283 -1.223349 2.132588 23 1 0 0.212467 1.288445 2.119972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387279 0.000000 3 C 2.398431 2.724376 0.000000 4 C 1.401117 2.396528 1.391771 0.000000 5 C 2.754830 2.231562 2.908539 3.067510 0.000000 6 C 3.082799 2.969121 2.167406 2.723294 1.394959 7 H 3.397745 3.820464 1.102226 2.160224 3.670932 8 H 2.159381 1.102657 3.819152 3.397459 2.668579 9 C 2.891455 2.524058 1.491143 2.495474 3.079381 10 H 3.830931 3.296302 2.152230 3.388418 3.214674 11 H 3.475036 3.258704 2.117658 2.984477 4.182760 12 C 2.493352 1.489531 2.524399 2.890136 2.744177 13 H 3.384497 2.149882 3.299895 3.832637 2.723127 14 H 2.983098 2.116377 3.256818 3.469363 3.822967 15 C 2.934816 2.867299 3.770701 3.425144 1.488142 16 C 3.427808 3.808982 2.845522 2.913135 2.322722 17 O 3.482300 3.375962 4.829025 4.277119 2.504918 18 O 4.270087 4.861257 3.372722 3.459017 3.530233 19 O 3.373038 3.765309 3.745009 3.366803 2.357251 20 H 3.468016 2.528452 3.627838 3.942559 1.095044 21 H 3.971536 3.712509 2.476539 3.445935 2.213042 22 H 1.100518 2.168177 3.399810 2.174496 3.456550 23 H 2.175371 3.397831 2.171751 1.100312 3.898267 6 7 8 9 10 6 C 0.000000 7 H 2.582869 0.000000 8 H 3.742986 4.909621 0.000000 9 C 2.728820 2.209523 3.514903 0.000000 10 H 2.704205 2.506604 4.181309 1.122027 0.000000 11 H 3.794281 2.575731 4.210054 1.126193 1.803154 12 C 3.121406 3.516106 2.208138 1.523515 2.178671 13 H 3.285134 4.190296 2.496244 2.182146 2.294256 14 H 4.218085 4.204670 2.582883 2.165959 2.898679 15 C 2.324876 4.481429 3.030748 4.305267 4.605828 16 C 1.493185 2.998587 4.522868 3.905648 4.040677 17 O 3.532890 5.612337 3.149440 5.275826 5.648899 18 O 2.506803 3.141506 5.645020 4.626984 4.727648 19 O 2.360725 4.162588 4.184111 4.690814 4.971360 20 H 2.210819 4.411452 2.676911 3.356470 3.297090 21 H 1.096410 2.579195 4.510060 2.747163 2.292832 22 H 3.918560 4.310624 2.500386 3.984959 4.930125 23 H 3.405610 2.499560 4.310791 3.471896 4.309508 11 12 13 14 15 11 H 0.000000 12 C 2.168784 0.000000 13 H 2.902822 1.121946 0.000000 14 H 2.250514 1.126638 1.803011 0.000000 15 C 5.344780 3.895125 4.021449 4.858101 0.000000 16 C 4.854265 4.339307 4.662014 5.371033 2.278189 17 O 6.271228 4.599553 4.677303 5.428221 1.220305 18 O 5.435227 5.315241 5.716543 6.296967 3.407192 19 O 5.674793 4.698615 4.984905 5.684530 1.410707 20 H 4.436635 2.734249 2.277308 3.753852 2.242213 21 H 3.742093 3.437971 3.422506 4.507828 3.323782 22 H 4.496721 3.469924 4.304671 3.812613 3.174657 23 H 3.813651 3.983496 4.931689 4.490585 3.956395 16 17 18 19 20 16 C 0.000000 17 O 3.405317 0.000000 18 O 1.220236 4.439280 0.000000 19 O 1.408150 2.235383 2.235720 0.000000 20 H 3.326245 2.935684 4.512511 3.322527 0.000000 21 H 2.241507 4.510641 2.931073 3.318484 2.646815 22 H 3.954969 3.384788 4.722496 3.559033 4.176486 23 H 3.126543 4.743087 3.323773 3.546084 4.871344 21 22 23 21 H 0.000000 22 H 4.900721 0.000000 23 H 4.124365 2.511871 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 -0.886340 0.676878 1.451298 2 6 0 -1.345161 1.350233 0.328526 3 6 0 -1.290255 -1.373035 0.273511 4 6 0 -0.862918 -0.723851 1.428054 5 6 0 0.286996 0.686956 -1.041144 6 6 0 0.307985 -0.707805 -1.030616 7 1 0 -1.151519 -2.462380 0.178735 8 1 0 -1.237926 2.445746 0.263687 9 6 0 -2.378021 -0.776972 -0.554125 10 1 0 -2.297484 -1.136964 -1.613777 11 1 0 -3.354465 -1.169633 -0.153268 12 6 0 -2.407227 0.745951 -0.523274 13 1 0 -2.343618 1.156320 -1.565538 14 1 0 -3.398831 1.079937 -0.105559 15 6 0 1.456520 1.156688 -0.249859 16 6 0 1.498945 -1.121022 -0.230322 17 8 0 1.899435 2.247055 0.072743 18 8 0 1.977473 -2.191401 0.107722 19 8 0 2.180005 0.033125 0.202100 20 1 0 -0.090817 1.299769 -1.866274 21 1 0 -0.027168 -1.346262 -1.856545 22 1 0 -0.440321 1.225107 2.294893 23 1 0 -0.396302 -1.285992 2.250826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505164 0.8511974 0.6488258 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6785393724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.497442146573E-01 A.U. after 15 cycles Convg = 0.2654D-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 0.001081329 -0.000474789 -0.000373964 2 6 0.001851985 0.000358585 0.000343380 3 6 0.002364760 -0.000186053 0.003544301 4 6 0.001345781 0.001393346 -0.002553092 5 6 -0.003447614 -0.010577235 -0.004921066 6 6 -0.005481882 0.009273184 -0.004215254 7 1 -0.001234760 -0.000125542 -0.001380365 8 1 -0.002114875 0.000938129 -0.001919412 9 6 -0.001348515 -0.000711907 -0.000509732 10 1 -0.000033937 0.000048999 -0.000045925 11 1 0.000086985 0.000147818 -0.000330576 12 6 -0.000753108 0.000783187 -0.000225823 13 1 0.000045956 0.000311874 -0.000185033 14 1 0.000015362 -0.000470722 -0.000377726 15 6 0.000557593 -0.000409302 0.002554160 16 6 0.001103213 0.000448557 0.002461385 17 8 -0.000487434 0.000096010 -0.000798402 18 8 -0.000554566 -0.000055204 -0.000810501 19 8 0.000667088 0.000015269 0.001056888 20 1 0.004650295 -0.001899019 0.005142458 21 1 0.004583034 0.001034284 0.004713272 22 1 -0.001629132 0.000219530 -0.000648666 23 1 -0.001267559 -0.000158999 -0.000520305 ------------------------------------------------------------------- Cartesian Forces: Max 0.010577235 RMS 0.002557423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007978197 RMS 0.000912092 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04683 0.00015 0.00166 0.00302 0.00507 Eigenvalues --- 0.00630 0.00878 0.00946 0.01112 0.01277 Eigenvalues --- 0.01557 0.01683 0.01967 0.02021 0.02261 Eigenvalues --- 0.02486 0.02564 0.02812 0.03004 0.03254 Eigenvalues --- 0.03365 0.03680 0.04461 0.04984 0.05355 Eigenvalues --- 0.05371 0.05910 0.06051 0.06640 0.06668 Eigenvalues --- 0.07088 0.09029 0.09881 0.10017 0.10252 Eigenvalues --- 0.12429 0.14417 0.15629 0.15997 0.19730 Eigenvalues --- 0.23747 0.24421 0.25810 0.26102 0.28059 Eigenvalues --- 0.28227 0.30655 0.30806 0.31774 0.32293 Eigenvalues --- 0.32379 0.33121 0.35885 0.36653 0.37035 Eigenvalues --- 0.38043 0.38345 0.41157 0.43527 0.56248 Eigenvalues --- 0.68650 1.18792 1.19521 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R12 1 -0.43591 -0.43310 -0.25364 -0.21971 -0.19304 R7 D67 D64 D76 D84 1 -0.19201 -0.14677 0.14418 0.13470 -0.13268 RFO step: Lambda0=1.190159550D-04 Lambda=-4.60638060D-03. 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)= 0.02199480 RMS(Int)= 0.00038558 Iteration 2 RMS(Cart)= 0.00031295 RMS(Int)= 0.00014401 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62158 -0.00047 0.00000 0.00745 0.00749 2.62906 R2 2.64773 0.00092 0.00000 -0.00444 -0.00439 2.64334 R3 2.07968 0.00008 0.00000 -0.00002 -0.00002 2.07965 R4 4.21704 -0.00028 0.00000 -0.09204 -0.09208 4.12496 R5 2.08372 0.00058 0.00000 -0.00127 -0.00130 2.08242 R6 2.81481 0.00049 0.00000 0.00191 0.00200 2.81680 R7 4.77808 -0.00241 0.00000 -0.17891 -0.17856 4.59953 R8 2.63007 -0.00256 0.00000 -0.00456 -0.00455 2.62552 R9 4.09580 0.00055 0.00000 -0.01767 -0.01789 4.07791 R10 2.08291 0.00046 0.00000 0.00205 0.00216 2.08506 R11 2.81785 0.00038 0.00000 0.00079 0.00079 2.81864 R12 4.67998 -0.00183 0.00000 -0.10567 -0.10559 4.57439 R13 2.07929 0.00005 0.00000 0.00045 0.00045 2.07974 R14 2.63609 0.00798 0.00000 0.05388 0.05385 2.68994 R15 5.04288 -0.00179 0.00000 -0.14802 -0.14810 4.89478 R16 2.81218 0.00065 0.00000 -0.00117 -0.00111 2.81107 R17 2.06933 -0.00065 0.00000 -0.00955 -0.00977 2.05957 R18 4.88092 -0.00054 0.00000 -0.03434 -0.03450 4.84642 R19 2.82171 0.00025 0.00000 -0.00698 -0.00696 2.81476 R20 2.07191 -0.00084 0.00000 -0.01061 -0.01054 2.06138 R21 2.12032 0.00006 0.00000 0.00032 0.00032 2.12064 R22 2.12820 0.00000 0.00000 -0.00019 -0.00019 2.12801 R23 2.87903 0.00112 0.00000 -0.00100 -0.00089 2.87814 R24 2.12017 0.00006 0.00000 0.00042 0.00042 2.12059 R25 2.12904 0.00003 0.00000 -0.00056 -0.00056 2.12848 R26 2.30604 -0.00010 0.00000 0.00079 0.00079 2.30683 R27 2.66585 0.00091 0.00000 -0.00385 -0.00395 2.66190 R28 2.30591 -0.00007 0.00000 0.00075 0.00075 2.30666 R29 2.66102 0.00088 0.00000 -0.00139 -0.00151 2.65951 A1 2.06843 0.00055 0.00000 -0.00217 -0.00212 2.06631 A2 2.10905 -0.00020 0.00000 -0.00183 -0.00200 2.10705 A3 2.09897 -0.00039 0.00000 0.00127 0.00112 2.10009 A4 1.68160 -0.00013 0.00000 -0.00075 -0.00075 1.68086 A5 2.09170 0.00028 0.00000 0.00048 0.00030 2.09199 A6 2.09640 -0.00076 0.00000 0.00131 0.00112 2.09752 A7 2.12795 -0.00001 0.00000 0.01568 0.01563 2.14358 A8 1.62075 0.00019 0.00000 0.02155 0.02149 1.64224 A9 2.02503 0.00087 0.00000 0.00471 0.00489 2.02991 A10 1.49125 -0.00096 0.00000 -0.04495 -0.04497 1.44629 A11 1.41945 0.00029 0.00000 0.01453 0.01460 1.43405 A12 1.70072 -0.00015 0.00000 -0.01488 -0.01468 1.68604 A13 2.08711 0.00019 0.00000 0.00482 0.00467 2.09178 A14 2.09204 -0.00038 0.00000 0.00727 0.00718 2.09922 A15 2.15538 -0.00012 0.00000 -0.00480 -0.00493 2.15045 A16 1.65215 -0.00014 0.00000 0.00308 0.00293 1.65509 A17 2.02546 0.00062 0.00000 -0.00230 -0.00238 2.02308 A18 1.44298 -0.00063 0.00000 -0.01369 -0.01359 1.42939 A19 1.46093 -0.00004 0.00000 -0.00606 -0.00596 1.45496 A20 2.06570 0.00086 0.00000 -0.00140 -0.00131 2.06438 A21 2.10068 -0.00049 0.00000 -0.00008 -0.00018 2.10050 A22 2.10856 -0.00039 0.00000 -0.00022 -0.00030 2.10826 A23 1.87922 -0.00080 0.00000 -0.00413 -0.00412 1.87510 A24 1.72604 0.00043 0.00000 0.01204 0.01206 1.73810 A25 2.29680 -0.00044 0.00000 0.01182 0.01205 2.30886 A26 1.87525 -0.00096 0.00000 -0.01189 -0.01201 1.86324 A27 2.17782 0.00092 0.00000 0.01863 0.01804 2.19586 A28 1.55185 0.00040 0.00000 0.00918 0.00931 1.56116 A29 1.37194 -0.00105 0.00000 -0.05643 -0.05623 1.31571 A30 2.08882 0.00092 0.00000 0.02034 0.01984 2.10866 A31 1.87583 -0.00054 0.00000 -0.00343 -0.00355 1.87228 A32 1.75251 0.00018 0.00000 0.00215 0.00214 1.75465 A33 2.31074 -0.00033 0.00000 0.00114 0.00107 2.31181 A34 1.86789 -0.00061 0.00000 -0.00597 -0.00606 1.86183 A35 2.17968 0.00067 0.00000 0.01289 0.01224 2.19191 A36 1.58256 0.00025 0.00000 0.00234 0.00245 1.58501 A37 1.35350 -0.00104 0.00000 -0.04381 -0.04355 1.30995 A38 2.07877 0.00088 0.00000 0.02443 0.02368 2.10245 A39 1.92151 -0.00011 0.00000 -0.00066 -0.00065 1.92086 A40 1.87083 -0.00012 0.00000 0.00290 0.00289 1.87372 A41 1.98485 0.00044 0.00000 -0.00118 -0.00117 1.98368 A42 1.86139 -0.00002 0.00000 -0.00246 -0.00246 1.85893 A43 1.91901 0.00015 0.00000 -0.00012 -0.00010 1.91891 A44 1.90149 -0.00038 0.00000 0.00152 0.00149 1.90298 A45 1.98607 0.00004 0.00000 -0.00328 -0.00318 1.98289 A46 1.92030 0.00002 0.00000 0.00299 0.00293 1.92324 A47 1.87054 0.00008 0.00000 0.00235 0.00233 1.87287 A48 1.92381 0.00021 0.00000 -0.00434 -0.00431 1.91950 A49 1.89728 -0.00026 0.00000 0.00563 0.00555 1.90283 A50 1.86074 -0.00011 0.00000 -0.00311 -0.00309 1.85765 A51 2.35725 0.00003 0.00000 -0.00585 -0.00587 2.35138 A52 1.89864 -0.00003 0.00000 0.00783 0.00785 1.90649 A53 2.02730 0.00000 0.00000 -0.00198 -0.00200 2.02530 A54 2.35183 0.00009 0.00000 -0.00228 -0.00227 2.34956 A55 1.90026 -0.00005 0.00000 0.00615 0.00612 1.90638 A56 2.03110 -0.00004 0.00000 -0.00387 -0.00387 2.02723 A57 1.88216 0.00164 0.00000 0.00488 0.00466 1.88683 D1 -1.13035 -0.00074 0.00000 -0.01785 -0.01776 -1.14811 D2 -2.98704 0.00055 0.00000 0.02632 0.02628 -2.96076 D3 0.56337 -0.00074 0.00000 0.00716 0.00720 0.57057 D4 -1.16407 -0.00058 0.00000 -0.02434 -0.02467 -1.18873 D5 1.88710 -0.00107 0.00000 -0.04277 -0.04264 1.84446 D6 0.03041 0.00022 0.00000 0.00140 0.00140 0.03181 D7 -2.70236 -0.00106 0.00000 -0.01776 -0.01769 -2.72005 D8 1.85339 -0.00091 0.00000 -0.04926 -0.04955 1.80384 D9 0.01006 -0.00007 0.00000 -0.00762 -0.00770 0.00236 D10 3.01511 -0.00027 0.00000 -0.02169 -0.02175 2.99335 D11 -3.00813 0.00024 0.00000 0.01738 0.01731 -2.99082 D12 -0.00309 0.00005 0.00000 0.00330 0.00326 0.00017 D13 0.97685 -0.00066 0.00000 0.01259 0.01234 0.98919 D14 -0.97113 0.00045 0.00000 0.02190 0.02180 -0.94934 D15 -1.13032 0.00010 0.00000 0.00793 0.00775 -1.12258 D16 -3.07830 0.00121 0.00000 0.01724 0.01720 -3.06110 D17 -0.54323 0.00093 0.00000 -0.00581 -0.00580 -0.54903 D18 -2.71186 0.00061 0.00000 0.00002 -0.00004 -2.71190 D19 1.55478 0.00068 0.00000 0.00086 0.00081 1.55559 D20 1.18521 0.00078 0.00000 0.00633 0.00637 1.19158 D21 -0.98341 0.00046 0.00000 0.01216 0.01213 -0.97129 D22 -2.99996 0.00053 0.00000 0.01300 0.01298 -2.98699 D23 2.99218 -0.00019 0.00000 -0.02334 -0.02323 2.96894 D24 0.82355 -0.00052 0.00000 -0.01752 -0.01748 0.80607 D25 -1.19300 -0.00045 0.00000 -0.01668 -0.01662 -1.20963 D26 1.58604 0.00095 0.00000 0.02134 0.02150 1.60754 D27 -0.58259 0.00063 0.00000 0.02716 0.02726 -0.55533 D28 -2.59914 0.00070 0.00000 0.02800 0.02811 -2.57103 D29 1.16300 0.00051 0.00000 0.00288 0.00277 1.16577 D30 -1.84141 0.00072 0.00000 0.01701 0.01688 -1.82453 D31 2.99506 -0.00041 0.00000 -0.01837 -0.01839 2.97667 D32 -0.00934 -0.00021 0.00000 -0.00424 -0.00428 -0.01362 D33 -0.57816 0.00086 0.00000 0.00657 0.00664 -0.57152 D34 2.70062 0.00106 0.00000 0.02070 0.02076 2.72137 D35 1.22302 0.00040 0.00000 0.00036 0.00036 1.22338 D36 -1.78138 0.00061 0.00000 0.01448 0.01447 -1.76691 D37 -1.02073 0.00030 0.00000 -0.00078 -0.00075 -1.02149 D38 0.92897 -0.00047 0.00000 -0.00755 -0.00766 0.92131 D39 1.09050 -0.00014 0.00000 0.00470 0.00463 1.09514 D40 3.04020 -0.00091 0.00000 -0.00207 -0.00227 3.03793 D41 2.71069 -0.00048 0.00000 -0.00679 -0.00681 2.70389 D42 -1.55439 -0.00062 0.00000 -0.00844 -0.00846 -1.56285 D43 0.54836 -0.00091 0.00000 -0.00526 -0.00531 0.54304 D44 0.94189 -0.00015 0.00000 0.00732 0.00721 0.94910 D45 2.95999 -0.00029 0.00000 0.00566 0.00556 2.96555 D46 -1.22045 -0.00058 0.00000 0.00885 0.00870 -1.21174 D47 -0.84784 0.00066 0.00000 0.01890 0.01886 -0.82898 D48 1.17027 0.00052 0.00000 0.01725 0.01721 1.18747 D49 -3.01017 0.00022 0.00000 0.02043 0.02035 -2.98982 D50 0.52500 -0.00021 0.00000 0.00072 0.00086 0.52587 D51 2.54311 -0.00035 0.00000 -0.00093 -0.00079 2.54232 D52 -1.63733 -0.00064 0.00000 0.00226 0.00236 -1.63498 D53 0.02353 -0.00006 0.00000 -0.00729 -0.00733 0.01620 D54 0.02523 -0.00025 0.00000 -0.00787 -0.00782 0.01741 D55 -1.84624 0.00023 0.00000 -0.00575 -0.00573 -1.85197 D56 1.88055 -0.00156 0.00000 -0.06543 -0.06550 1.81504 D57 0.04199 0.00031 0.00000 -0.00839 -0.00855 0.03344 D58 0.04369 0.00012 0.00000 -0.00897 -0.00904 0.03465 D59 -1.82779 0.00060 0.00000 -0.00685 -0.00695 -1.83474 D60 1.89900 -0.00119 0.00000 -0.06652 -0.06672 1.83228 D61 1.86794 -0.00031 0.00000 -0.00040 -0.00044 1.86750 D62 1.86964 -0.00051 0.00000 -0.00098 -0.00093 1.86872 D63 -0.00183 -0.00003 0.00000 0.00114 0.00117 -0.00067 D64 -2.55823 -0.00181 0.00000 -0.05853 -0.05861 -2.61684 D65 -1.82817 0.00145 0.00000 0.05273 0.05290 -1.77528 D66 -1.82647 0.00126 0.00000 0.05215 0.05241 -1.77407 D67 2.58524 0.00174 0.00000 0.05427 0.05450 2.63974 D68 0.02884 -0.00005 0.00000 -0.00540 -0.00528 0.02356 D69 -1.17070 -0.00063 0.00000 -0.02662 -0.02670 -1.19740 D70 1.97214 -0.00080 0.00000 -0.02068 -0.02074 1.95140 D71 -3.12184 0.00035 0.00000 -0.02345 -0.02342 3.13792 D72 0.02100 0.00018 0.00000 -0.01752 -0.01746 0.00354 D73 -0.78947 -0.00023 0.00000 -0.01008 -0.00985 -0.79932 D74 2.35337 -0.00039 0.00000 -0.00414 -0.00389 2.34948 D75 0.54079 -0.00135 0.00000 -0.07346 -0.07357 0.46722 D76 -2.59956 -0.00152 0.00000 -0.06753 -0.06760 -2.66716 D77 1.16774 0.00049 0.00000 0.02598 0.02598 1.19372 D78 -1.97378 0.00059 0.00000 0.02047 0.02050 -1.95328 D79 3.12358 -0.00023 0.00000 0.02117 0.02101 -3.13859 D80 -0.01794 -0.00014 0.00000 0.01566 0.01553 -0.00241 D81 0.76500 0.00023 0.00000 0.02081 0.02072 0.78572 D82 -2.37652 0.00032 0.00000 0.01531 0.01524 -2.36128 D83 -0.56320 0.00139 0.00000 0.07299 0.07326 -0.48994 D84 2.57846 0.00149 0.00000 0.06749 0.06778 2.64624 D85 -0.00112 0.00016 0.00000 0.00624 0.00624 0.00512 D86 2.16561 0.00038 0.00000 0.00435 0.00440 2.17002 D87 -2.08400 0.00022 0.00000 0.00144 0.00146 -2.08254 D88 -2.16481 -0.00013 0.00000 0.00806 0.00803 -2.15678 D89 0.00192 0.00009 0.00000 0.00617 0.00619 0.00812 D90 2.03550 -0.00007 0.00000 0.00326 0.00325 2.03875 D91 2.08428 0.00002 0.00000 0.01022 0.01019 2.09448 D92 -2.03216 0.00024 0.00000 0.00833 0.00835 -2.02381 D93 0.00141 0.00008 0.00000 0.00542 0.00541 0.00682 D94 -0.03213 -0.00031 0.00000 0.02703 0.02706 -0.00507 D95 3.11044 -0.00044 0.00000 0.03170 0.03179 -3.14096 D96 0.03102 0.00029 0.00000 -0.02640 -0.02638 0.00464 D97 -3.11052 0.00036 0.00000 -0.03076 -0.03072 -3.14124 Item Value Threshold Converged? Maximum Force 0.007978 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.101162 0.001800 NO RMS Displacement 0.021957 0.001200 NO Predicted change in Energy=-2.322853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642819 -0.670815 1.280314 2 6 0 1.092742 -1.336609 0.144603 3 6 0 1.116873 1.381852 0.144379 4 6 0 0.656689 0.727911 1.280570 5 6 0 -0.499922 -0.651574 -1.181640 6 6 0 -0.489579 0.771695 -1.160888 7 1 0 0.995279 2.474647 0.052537 8 1 0 0.935808 -2.422984 0.047162 9 6 0 2.193867 0.773487 -0.689129 10 1 0 2.126822 1.154469 -1.742541 11 1 0 3.179199 1.134309 -0.280456 12 6 0 2.182548 -0.749514 -0.685753 13 1 0 2.118369 -1.134797 -1.737751 14 1 0 3.159875 -1.123012 -0.268646 15 6 0 -1.683612 -1.083408 -0.390933 16 6 0 -1.669628 1.196012 -0.357107 17 8 0 -2.167730 -2.162582 -0.088972 18 8 0 -2.137563 2.272997 -0.023818 19 8 0 -2.364025 0.054490 0.084910 20 1 0 -0.099696 -1.280714 -1.976516 21 1 0 -0.097293 1.415232 -1.949489 22 1 0 0.156596 -1.221842 2.099501 23 1 0 0.181725 1.288586 2.099880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391241 0.000000 3 C 2.393432 2.718568 0.000000 4 C 1.398796 2.396416 1.389366 0.000000 5 C 2.714303 2.182836 2.916705 3.050115 0.000000 6 C 3.053298 2.941598 2.157939 2.697511 1.423457 7 H 3.394937 3.813613 1.103368 2.161895 3.678596 8 H 2.162545 1.101968 3.810382 3.395195 2.590207 9 C 2.893176 2.521922 1.491563 2.498941 3.087048 10 H 3.830350 3.291824 2.152246 3.388575 3.236694 11 H 3.482485 3.261811 2.120130 2.994164 4.187773 12 C 2.498476 1.490587 2.523391 2.894384 2.729678 13 H 3.391349 2.153114 3.298322 3.836203 2.719966 14 H 2.989871 2.118829 3.258648 3.477345 3.801306 15 C 2.894059 2.838847 3.769188 3.398795 1.487554 16 C 3.393170 3.781081 2.837360 2.883202 2.337015 17 O 3.464028 3.371567 4.837983 4.267076 2.501729 18 O 4.254093 4.846906 3.378429 3.449139 3.546200 19 O 3.316046 3.726655 3.725865 3.317802 2.361684 20 H 3.395621 2.433964 3.614899 3.900680 1.089875 21 H 3.915480 3.657053 2.420660 3.387356 2.241292 22 H 1.100505 2.170522 3.394680 2.173081 3.394423 23 H 2.173373 3.397750 2.169604 1.100552 3.872626 6 7 8 9 10 6 C 0.000000 7 H 2.564615 0.000000 8 H 3.700958 4.897995 0.000000 9 C 2.724600 2.209214 3.513156 0.000000 10 H 2.707470 2.499112 4.173694 1.122194 0.000000 11 H 3.790328 2.583970 4.218349 1.126093 1.801553 12 C 3.111285 3.514241 2.211793 1.523047 2.178315 13 H 3.281597 4.182649 2.498758 2.178729 2.289287 14 H 4.207675 4.210912 2.595407 2.169490 2.902841 15 C 2.336654 4.475810 2.974517 4.309504 4.621076 16 C 1.489505 2.984031 4.477596 3.900687 4.041557 17 O 3.546149 5.615028 3.117417 5.291901 5.672767 18 O 2.502536 3.140253 5.612743 4.631679 4.731817 19 O 2.362190 4.140426 4.126524 4.678725 4.971643 20 H 2.242686 4.406673 2.544077 3.337296 3.307907 21 H 1.090835 2.514793 4.448125 2.692538 2.248891 22 H 3.875806 4.307839 2.502401 3.988517 4.928482 23 H 3.369040 2.502043 4.307905 3.477443 4.308780 11 12 13 14 15 11 H 0.000000 12 C 2.169416 0.000000 13 H 2.897915 1.122168 0.000000 14 H 2.257434 1.126343 1.800874 0.000000 15 C 5.345784 3.891734 4.033809 4.845192 0.000000 16 C 4.849825 4.328087 4.657013 5.358152 2.279715 17 O 6.284569 4.612789 4.705896 5.431055 1.220723 18 O 5.443384 5.313858 5.715207 6.297275 3.406802 19 O 5.659225 4.680990 4.982805 5.659062 1.408616 20 H 4.411361 2.675235 2.235647 3.683273 2.249842 21 H 3.687816 3.388337 3.384766 4.458370 3.344953 22 H 4.511294 3.476380 4.310526 3.825908 3.099644 23 H 3.830751 3.989598 4.934652 4.505007 3.912798 16 17 18 19 20 16 C 0.000000 17 O 3.405900 0.000000 18 O 1.220631 4.436160 0.000000 19 O 1.407352 2.232526 2.232685 0.000000 20 H 3.349828 2.935519 4.538149 3.340573 0.000000 21 H 2.248550 4.533099 2.933713 3.335936 2.696082 22 H 3.900774 3.328198 4.688875 3.470033 4.084491 23 H 3.077801 4.713976 3.295186 3.473318 4.826749 21 22 23 21 H 0.000000 22 H 4.838692 0.000000 23 H 4.060946 2.510553 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 -0.844888 0.681118 1.441920 2 6 0 -1.316814 1.353362 0.319011 3 6 0 -1.300344 -1.364963 0.286659 4 6 0 -0.837865 -0.717565 1.425661 5 6 0 0.271643 0.708024 -1.031959 6 6 0 0.282779 -0.715385 -1.028055 7 1 0 -1.163432 -2.454648 0.180534 8 1 0 -1.177172 2.443048 0.232873 9 6 0 -2.395148 -0.763133 -0.528181 10 1 0 -2.333679 -1.130656 -1.586703 11 1 0 -3.370559 -1.143531 -0.113506 12 6 0 -2.406540 0.759721 -0.506784 13 1 0 -2.359365 1.158264 -1.554735 14 1 0 -3.384824 1.113530 -0.075012 15 6 0 1.457132 1.148313 -0.248645 16 6 0 1.477553 -1.131300 -0.241828 17 8 0 1.928277 2.231031 0.061046 18 8 0 1.965055 -2.204958 0.073675 19 8 0 2.159508 0.015277 0.206435 20 1 0 -0.146404 1.340364 -1.815036 21 1 0 -0.108256 -1.355444 -1.820100 22 1 0 -0.358225 1.229739 2.262459 23 1 0 -0.345854 -1.280613 2.233198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560681 0.8575494 0.6506863 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4209954379 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.510986047107E-01 A.U. after 15 cycles Convg = 0.2891D-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 0.000728816 0.001442149 0.001210582 2 6 -0.001183481 0.000979492 -0.002531742 3 6 0.000564636 0.002378605 -0.004682043 4 6 0.000113546 -0.003418446 0.003290862 5 6 -0.001013779 0.015396895 0.002483471 6 6 -0.001498395 -0.015840522 0.000809706 7 1 -0.000363639 -0.000431967 -0.000306145 8 1 -0.000318169 -0.000062533 -0.000575482 9 6 -0.000271752 -0.000267137 0.000714538 10 1 -0.000051406 0.000058776 -0.000040646 11 1 0.000068509 0.000032207 -0.000119184 12 6 -0.000039851 0.000168073 0.000783087 13 1 -0.000149470 -0.000060224 -0.000016301 14 1 0.000069021 -0.000033534 -0.000124144 15 6 0.000818350 -0.000318140 -0.000508974 16 6 0.001214756 0.000185371 -0.000352307 17 8 -0.000205207 -0.000406396 -0.000130044 18 8 -0.000281900 0.000441429 -0.000172638 19 8 0.000012692 -0.000115730 0.000617009 20 1 0.001372520 -0.000990995 -0.000120474 21 1 0.001582900 0.000873720 0.000076960 22 1 -0.000634396 0.000073716 -0.000198028 23 1 -0.000534302 -0.000084809 -0.000108064 ------------------------------------------------------------------- Cartesian Forces: Max 0.015840522 RMS 0.002884420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011165883 RMS 0.001036442 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04723 -0.00023 0.00159 0.00247 0.00441 Eigenvalues --- 0.00629 0.00882 0.00927 0.01111 0.01276 Eigenvalues --- 0.01551 0.01681 0.02003 0.02051 0.02287 Eigenvalues --- 0.02485 0.02559 0.02805 0.02989 0.03254 Eigenvalues --- 0.03371 0.03676 0.04499 0.04940 0.05287 Eigenvalues --- 0.05336 0.05866 0.06040 0.06634 0.06667 Eigenvalues --- 0.07245 0.09029 0.09869 0.09989 0.10209 Eigenvalues --- 0.12414 0.14415 0.15618 0.16285 0.20415 Eigenvalues --- 0.23620 0.24392 0.25794 0.26091 0.28036 Eigenvalues --- 0.28242 0.30782 0.31251 0.31834 0.32293 Eigenvalues --- 0.32381 0.33146 0.35893 0.36653 0.37085 Eigenvalues --- 0.38046 0.38414 0.41151 0.43530 0.56382 Eigenvalues --- 0.68732 1.18792 1.19522 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.44592 0.43163 0.26741 0.21930 0.21253 R12 D67 D64 D76 D7 1 0.20413 0.14195 -0.13867 -0.12614 -0.12499 RFO step: Lambda0=6.679039229D-07 Lambda=-2.26768938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04935836 RMS(Int)= 0.00178356 Iteration 2 RMS(Cart)= 0.00203248 RMS(Int)= 0.00068647 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00068646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62906 0.00052 0.00000 0.00382 0.00387 2.63294 R2 2.64334 -0.00235 0.00000 -0.00525 -0.00531 2.63803 R3 2.07965 0.00010 0.00000 -0.00007 -0.00007 2.07958 R4 4.12496 -0.00057 0.00000 -0.07774 -0.07869 4.04627 R5 2.08242 -0.00023 0.00000 0.00077 0.00131 2.08373 R6 2.81680 -0.00090 0.00000 0.00181 0.00208 2.81888 R7 4.59953 -0.00056 0.00000 -0.16726 -0.16702 4.43251 R8 2.62552 0.00316 0.00000 0.01811 0.01800 2.64352 R9 4.07791 -0.00027 0.00000 0.05671 0.05539 4.13330 R10 2.08506 -0.00080 0.00000 -0.00729 -0.00630 2.07876 R11 2.81864 -0.00119 0.00000 -0.00807 -0.00779 2.81086 R12 4.57439 -0.00066 0.00000 -0.02298 -0.02308 4.55130 R13 2.07974 0.00011 0.00000 -0.00028 -0.00028 2.07946 R14 2.68994 -0.01117 0.00000 -0.06040 -0.06101 2.62894 R15 4.89478 -0.00002 0.00000 -0.12430 -0.12385 4.77093 R16 2.81107 -0.00023 0.00000 0.00687 0.00710 2.81817 R17 2.05957 0.00148 0.00000 0.01473 0.01486 2.07443 R18 4.84642 0.00014 0.00000 0.03671 0.03671 4.88313 R19 2.81476 -0.00030 0.00000 -0.00254 -0.00277 2.81199 R20 2.06138 0.00157 0.00000 0.00417 0.00490 2.06628 R21 2.12064 0.00006 0.00000 0.00091 0.00091 2.12155 R22 2.12801 0.00003 0.00000 0.00014 0.00014 2.12815 R23 2.87814 -0.00156 0.00000 -0.00148 -0.00078 2.87736 R24 2.12059 0.00004 0.00000 0.00036 0.00036 2.12096 R25 2.12848 0.00003 0.00000 -0.00018 -0.00018 2.12830 R26 2.30683 0.00041 0.00000 -0.00032 -0.00032 2.30651 R27 2.66190 -0.00086 0.00000 0.00062 0.00075 2.66265 R28 2.30666 0.00045 0.00000 0.00001 0.00001 2.30667 R29 2.65951 -0.00066 0.00000 0.00548 0.00533 2.66484 A1 2.06631 -0.00057 0.00000 -0.00900 -0.00890 2.05740 A2 2.10705 0.00033 0.00000 0.00089 0.00064 2.10769 A3 2.10009 0.00017 0.00000 0.00389 0.00351 2.10360 A4 1.68086 -0.00025 0.00000 -0.00968 -0.00890 1.67195 A5 2.09199 -0.00040 0.00000 0.00845 0.00711 2.09911 A6 2.09752 0.00100 0.00000 -0.00137 -0.00156 2.09596 A7 2.14358 0.00016 0.00000 0.00850 0.00734 2.15092 A8 1.64224 -0.00007 0.00000 0.03789 0.03625 1.67849 A9 2.02991 -0.00060 0.00000 -0.00583 -0.00421 2.02571 A10 1.44629 0.00010 0.00000 -0.07165 -0.07148 1.37480 A11 1.43405 -0.00050 0.00000 0.05726 0.05733 1.49138 A12 1.68604 -0.00065 0.00000 -0.00460 -0.00457 1.68148 A13 2.09178 -0.00022 0.00000 0.00350 0.00313 2.09491 A14 2.09922 0.00059 0.00000 -0.00165 -0.00168 2.09754 A15 2.15045 -0.00020 0.00000 0.00281 0.00144 2.15189 A16 1.65509 0.00001 0.00000 -0.01475 -0.01551 1.63958 A17 2.02308 -0.00029 0.00000 0.00806 0.00825 2.03133 A18 1.42939 0.00026 0.00000 0.01542 0.01611 1.44550 A19 1.45496 -0.00038 0.00000 -0.04008 -0.03995 1.41501 A20 2.06438 -0.00084 0.00000 0.00254 0.00256 2.06694 A21 2.10050 0.00022 0.00000 -0.00010 -0.00036 2.10015 A22 2.10826 0.00052 0.00000 -0.00583 -0.00597 2.10229 A23 1.87510 0.00095 0.00000 0.01644 0.01516 1.89026 A24 1.73810 -0.00092 0.00000 0.02486 0.02449 1.76260 A25 2.30886 0.00088 0.00000 0.03196 0.02903 2.33789 A26 1.86324 0.00137 0.00000 0.00817 0.00764 1.87088 A27 2.19586 -0.00059 0.00000 0.01632 0.01668 2.21254 A28 1.56116 -0.00116 0.00000 0.03970 0.03971 1.60087 A29 1.31571 -0.00030 0.00000 -0.08961 -0.08879 1.22692 A30 2.10866 -0.00067 0.00000 -0.01427 -0.01431 2.09435 A31 1.87228 0.00098 0.00000 -0.00063 -0.00173 1.87055 A32 1.75465 -0.00079 0.00000 -0.01373 -0.01358 1.74108 A33 2.31181 0.00075 0.00000 -0.00533 -0.00768 2.30413 A34 1.86183 0.00107 0.00000 0.01177 0.01177 1.87360 A35 2.19191 -0.00034 0.00000 0.02351 0.02376 2.21568 A36 1.58501 -0.00105 0.00000 -0.04249 -0.04143 1.54357 A37 1.30995 -0.00036 0.00000 -0.01296 -0.01228 1.29766 A38 2.10245 -0.00056 0.00000 -0.00532 -0.00738 2.09508 A39 1.92086 0.00005 0.00000 0.00093 0.00108 1.92194 A40 1.87372 0.00024 0.00000 0.00496 0.00488 1.87860 A41 1.98368 -0.00044 0.00000 -0.00498 -0.00512 1.97856 A42 1.85893 -0.00010 0.00000 -0.00233 -0.00235 1.85658 A43 1.91891 -0.00024 0.00000 -0.00101 -0.00127 1.91764 A44 1.90298 0.00055 0.00000 0.00274 0.00310 1.90608 A45 1.98289 -0.00012 0.00000 0.00273 0.00256 1.98545 A46 1.92324 -0.00005 0.00000 -0.00208 -0.00213 1.92110 A47 1.87287 0.00010 0.00000 0.00095 0.00110 1.87397 A48 1.91950 -0.00038 0.00000 -0.00113 -0.00124 1.91826 A49 1.90283 0.00051 0.00000 0.00009 0.00031 1.90313 A50 1.85765 -0.00003 0.00000 -0.00069 -0.00072 1.85693 A51 2.35138 -0.00003 0.00000 0.00065 0.00068 2.35206 A52 1.90649 -0.00017 0.00000 -0.00685 -0.00706 1.89943 A53 2.02530 0.00020 0.00000 0.00609 0.00614 2.03144 A54 2.34956 -0.00009 0.00000 0.00371 0.00412 2.35369 A55 1.90638 -0.00001 0.00000 -0.00619 -0.00706 1.89932 A56 2.02723 0.00010 0.00000 0.00246 0.00289 2.03012 A57 1.88683 -0.00225 0.00000 -0.00662 -0.00731 1.87952 D1 -1.14811 0.00051 0.00000 -0.02123 -0.01958 -1.16768 D2 -2.96076 0.00034 0.00000 0.01950 0.02035 -2.94041 D3 0.57057 0.00047 0.00000 0.01711 0.01728 0.58784 D4 -1.18873 0.00029 0.00000 -0.06741 -0.06774 -1.25647 D5 1.84446 -0.00007 0.00000 -0.05296 -0.05174 1.79272 D6 0.03181 -0.00024 0.00000 -0.01223 -0.01182 0.02000 D7 -2.72005 -0.00010 0.00000 -0.01462 -0.01488 -2.73493 D8 1.80384 -0.00029 0.00000 -0.09914 -0.09990 1.70394 D9 0.00236 0.00002 0.00000 -0.00812 -0.00800 -0.00563 D10 2.99335 -0.00063 0.00000 -0.03386 -0.03437 2.95898 D11 -2.99082 0.00058 0.00000 0.02374 0.02434 -2.96648 D12 0.00017 -0.00007 0.00000 -0.00200 -0.00204 -0.00187 D13 0.98919 0.00090 0.00000 0.08387 0.08325 1.07244 D14 -0.94934 -0.00050 0.00000 0.06002 0.05966 -0.88968 D15 -1.12258 -0.00007 0.00000 0.08021 0.07989 -1.04269 D16 -3.06110 -0.00148 0.00000 0.05635 0.05630 -3.00480 D17 -0.54903 -0.00077 0.00000 -0.01612 -0.01645 -0.56548 D18 -2.71190 -0.00014 0.00000 -0.01503 -0.01506 -2.72696 D19 1.55559 -0.00013 0.00000 -0.01366 -0.01371 1.54188 D20 1.19158 -0.00093 0.00000 -0.00486 -0.00524 1.18634 D21 -0.97129 -0.00030 0.00000 -0.00377 -0.00385 -0.97513 D22 -2.98699 -0.00029 0.00000 -0.00240 -0.00250 -2.98948 D23 2.96894 -0.00066 0.00000 -0.02147 -0.02182 2.94712 D24 0.80607 -0.00004 0.00000 -0.02038 -0.02043 0.78565 D25 -1.20963 -0.00003 0.00000 -0.01901 -0.01907 -1.22870 D26 1.60754 -0.00066 0.00000 0.02833 0.02808 1.63562 D27 -0.55533 -0.00004 0.00000 0.02941 0.02948 -0.52585 D28 -2.57103 -0.00003 0.00000 0.03079 0.03083 -2.54020 D29 1.16577 -0.00071 0.00000 -0.02662 -0.02772 1.13805 D30 -1.82453 -0.00003 0.00000 -0.00128 -0.00181 -1.82634 D31 2.97667 -0.00061 0.00000 -0.03576 -0.03655 2.94012 D32 -0.01362 0.00007 0.00000 -0.01042 -0.01064 -0.02427 D33 -0.57152 -0.00045 0.00000 -0.00608 -0.00636 -0.57788 D34 2.72137 0.00023 0.00000 0.01926 0.01954 2.74091 D35 1.22338 -0.00065 0.00000 -0.06183 -0.06249 1.16090 D36 -1.76691 0.00003 0.00000 -0.03649 -0.03658 -1.80349 D37 -1.02149 -0.00040 0.00000 0.07550 0.07481 -0.94667 D38 0.92131 0.00077 0.00000 0.08261 0.08165 1.00296 D39 1.09514 0.00010 0.00000 0.07028 0.06961 1.16475 D40 3.03793 0.00127 0.00000 0.07739 0.07645 3.11438 D41 2.70389 -0.00019 0.00000 0.00309 0.00281 2.70669 D42 -1.56285 -0.00016 0.00000 0.00356 0.00330 -1.55955 D43 0.54304 0.00042 0.00000 0.00735 0.00738 0.55042 D44 0.94910 0.00045 0.00000 0.01780 0.01785 0.96695 D45 2.96555 0.00048 0.00000 0.01827 0.01835 2.98390 D46 -1.21174 0.00106 0.00000 0.02206 0.02243 -1.18932 D47 -0.82898 -0.00004 0.00000 0.03073 0.03089 -0.79809 D48 1.18747 0.00000 0.00000 0.03121 0.03138 1.21885 D49 -2.98982 0.00057 0.00000 0.03499 0.03546 -2.95436 D50 0.52587 0.00013 0.00000 0.02545 0.02592 0.55178 D51 2.54232 0.00016 0.00000 0.02592 0.02641 2.56873 D52 -1.63498 0.00073 0.00000 0.02970 0.03049 -1.60449 D53 0.01620 0.00012 0.00000 -0.08230 -0.08191 -0.06571 D54 0.01741 0.00018 0.00000 -0.12523 -0.12386 -0.10644 D55 -1.85197 0.00016 0.00000 -0.07152 -0.07080 -1.92277 D56 1.81504 -0.00007 0.00000 -0.12572 -0.12546 1.68958 D57 0.03344 -0.00016 0.00000 -0.12857 -0.13035 -0.09692 D58 0.03465 -0.00009 0.00000 -0.17149 -0.17230 -0.13765 D59 -1.83474 -0.00012 0.00000 -0.11778 -0.11925 -1.95398 D60 1.83228 -0.00035 0.00000 -0.17198 -0.17391 1.65837 D61 1.86750 0.00003 0.00000 -0.04437 -0.04455 1.82295 D62 1.86872 0.00010 0.00000 -0.08729 -0.08650 1.78221 D63 -0.00067 0.00007 0.00000 -0.03358 -0.03345 -0.03412 D64 -2.61684 -0.00016 0.00000 -0.08778 -0.08811 -2.70495 D65 -1.77528 0.00014 0.00000 -0.02873 -0.02864 -1.80392 D66 -1.77407 0.00021 0.00000 -0.07166 -0.07059 -1.84465 D67 2.63974 0.00018 0.00000 -0.01795 -0.01753 2.62220 D68 0.02356 -0.00005 0.00000 -0.07215 -0.07219 -0.04863 D69 -1.19740 0.00064 0.00000 0.00647 0.00577 -1.19164 D70 1.95140 0.00074 0.00000 0.02541 0.02429 1.97569 D71 3.13792 -0.00044 0.00000 -0.02357 -0.02321 3.11471 D72 0.00354 -0.00034 0.00000 -0.00462 -0.00469 -0.00115 D73 -0.79932 0.00042 0.00000 0.02965 0.02901 -0.77032 D74 2.34948 0.00052 0.00000 0.04860 0.04752 2.39701 D75 0.46722 -0.00053 0.00000 -0.04842 -0.04801 0.41921 D76 -2.66716 -0.00043 0.00000 -0.02948 -0.02949 -2.69665 D77 1.19372 -0.00070 0.00000 0.07119 0.07194 1.26566 D78 -1.95328 -0.00088 0.00000 0.06392 0.06481 -1.88847 D79 -3.13859 0.00040 0.00000 0.06882 0.06831 -3.07029 D80 -0.00241 0.00022 0.00000 0.06154 0.06118 0.05877 D81 0.78572 -0.00031 0.00000 0.08951 0.09073 0.87645 D82 -2.36128 -0.00049 0.00000 0.08223 0.08360 -2.27768 D83 -0.48994 0.00065 0.00000 0.12975 0.12921 -0.36073 D84 2.64624 0.00047 0.00000 0.12247 0.12209 2.76833 D85 0.00512 -0.00002 0.00000 0.00051 0.00073 0.00585 D86 2.17002 -0.00048 0.00000 -0.00110 -0.00115 2.16887 D87 -2.08254 -0.00043 0.00000 -0.00251 -0.00254 -2.08507 D88 -2.15678 0.00043 0.00000 0.00371 0.00401 -2.15277 D89 0.00812 -0.00002 0.00000 0.00210 0.00213 0.01024 D90 2.03875 0.00002 0.00000 0.00069 0.00074 2.03949 D91 2.09448 0.00037 0.00000 0.00550 0.00578 2.10025 D92 -2.02381 -0.00008 0.00000 0.00389 0.00389 -2.01992 D93 0.00682 -0.00003 0.00000 0.00248 0.00250 0.00933 D94 -0.00507 0.00049 0.00000 0.04341 0.04300 0.03793 D95 -3.14096 0.00057 0.00000 0.05841 0.05769 -3.08327 D96 0.00464 -0.00044 0.00000 -0.06465 -0.06362 -0.05898 D97 -3.14124 -0.00058 0.00000 -0.07041 -0.06925 3.07270 Item Value Threshold Converged? Maximum Force 0.011166 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.319461 0.001800 NO RMS Displacement 0.049387 0.001200 NO Predicted change in Energy=-1.459639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652054 -0.708419 1.264503 2 6 0 1.097461 -1.335539 0.102784 3 6 0 1.115071 1.377069 0.168483 4 6 0 0.658048 0.687188 1.296355 5 6 0 -0.513138 -0.662600 -1.137315 6 6 0 -0.483280 0.727715 -1.176014 7 1 0 0.957347 2.462589 0.085759 8 1 0 0.935550 -2.416547 -0.042361 9 6 0 2.197335 0.800272 -0.673238 10 1 0 2.131075 1.205121 -1.718278 11 1 0 3.180727 1.157123 -0.256285 12 6 0 2.190069 -0.721981 -0.706462 13 1 0 2.130989 -1.080796 -1.768280 14 1 0 3.167153 -1.103136 -0.296021 15 6 0 -1.691106 -1.055424 -0.311428 16 6 0 -1.665735 1.218225 -0.417420 17 8 0 -2.191045 -2.117728 0.022219 18 8 0 -2.149709 2.316086 -0.192869 19 8 0 -2.345434 0.111240 0.131376 20 1 0 -0.123755 -1.349687 -1.899763 21 1 0 -0.030961 1.354135 -1.949699 22 1 0 0.151579 -1.283514 2.058116 23 1 0 0.159868 1.226443 2.116056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.401022 2.713461 0.000000 4 C 1.395983 2.389376 1.398893 0.000000 5 C 2.669926 2.141196 2.918291 3.019330 0.000000 6 C 3.050834 2.896737 2.187249 2.723395 1.391174 7 H 3.396753 3.800749 1.100033 2.169602 3.664020 8 H 2.169323 1.102661 3.803709 3.391509 2.524669 9 C 2.901531 2.524604 1.487442 2.502297 3.114808 10 H 3.840068 3.292351 2.149813 3.395007 3.289036 11 H 3.491022 3.268378 2.120316 2.999240 4.210967 12 C 2.500076 1.491686 2.515385 2.888620 2.737972 13 H 3.394656 2.152662 3.290021 3.832402 2.750348 14 H 2.986094 2.120538 3.252418 3.469370 3.800840 15 C 2.845061 2.833045 3.744592 3.337692 1.491312 16 C 3.451517 3.798364 2.846295 2.935812 2.320394 17 O 3.407731 3.381210 4.813045 4.196225 2.505452 18 O 4.372808 4.895497 3.416302 3.571358 3.527451 19 O 3.307681 3.734636 3.684942 3.272582 2.359176 20 H 3.320495 2.345584 3.639716 3.869786 1.097741 21 H 3.879657 3.566563 2.408446 3.384733 2.227035 22 H 1.100468 2.172722 3.402607 2.172661 3.322373 23 H 2.170502 3.390589 2.174429 1.100404 3.821759 6 7 8 9 10 6 C 0.000000 7 H 2.584040 0.000000 8 H 3.631065 4.880866 0.000000 9 C 2.728323 2.208380 3.512553 0.000000 10 H 2.712345 2.492671 4.165867 1.122676 0.000000 11 H 3.802004 2.600894 4.225837 1.126167 1.800416 12 C 3.077157 3.505524 2.210521 1.522633 2.177377 13 H 3.233557 4.167789 2.488393 2.177598 2.286463 14 H 4.177567 4.212290 2.601815 2.169286 2.902468 15 C 2.320763 4.421366 2.970585 4.323713 4.658149 16 C 1.488040 2.946556 4.485412 3.894026 4.013498 17 O 3.528282 5.558391 3.141506 5.315662 5.722881 18 O 2.503294 3.122963 5.651486 4.628741 4.678272 19 O 2.357313 4.054539 4.145449 4.664646 4.965573 20 H 2.229052 4.432214 2.389615 3.393250 3.412365 21 H 1.093427 2.519626 4.334758 2.627056 2.179486 22 H 3.861047 4.309610 2.512047 3.998447 4.936887 23 H 3.391178 2.507217 4.304860 3.480381 4.311406 11 12 13 14 15 11 H 0.000000 12 C 2.171427 0.000000 13 H 2.897647 1.122361 0.000000 14 H 2.260649 1.126247 1.800467 0.000000 15 C 5.350997 3.915452 4.090412 4.858518 0.000000 16 C 4.849525 4.326103 4.639550 5.362859 2.276259 17 O 6.297471 4.655454 4.791773 5.462687 1.220553 18 O 5.455343 5.322341 5.687275 6.322242 3.404623 19 O 5.637606 4.686899 5.006795 5.660917 1.409016 20 H 4.461470 2.678015 2.274524 3.669175 2.250775 21 H 3.636125 3.284642 3.261262 4.358987 3.353505 22 H 4.526466 3.480468 4.312826 3.829906 3.010357 23 H 3.841666 3.985559 4.929171 4.504311 3.811259 16 17 18 19 20 16 C 0.000000 17 O 3.405556 0.000000 18 O 1.220637 4.439221 0.000000 19 O 1.410171 2.236974 2.237139 0.000000 20 H 3.342037 2.925336 4.522816 3.345996 0.000000 21 H 2.244735 4.539632 2.915630 3.351484 2.705875 22 H 3.961010 3.213825 4.829077 3.448585 3.967996 23 H 3.122722 4.592866 3.442761 3.385139 4.779507 21 22 23 21 H 0.000000 22 H 4.801364 0.000000 23 H 4.072234 2.510639 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 -0.865337 0.796592 1.382893 2 6 0 -1.344696 1.353672 0.199198 3 6 0 -1.275840 -1.351987 0.392942 4 6 0 -0.826870 -0.595437 1.480582 5 6 0 0.270840 0.672692 -1.030042 6 6 0 0.284414 -0.718148 -1.002736 7 1 0 -1.084961 -2.434810 0.359302 8 1 0 -1.218808 2.431048 0.001019 9 6 0 -2.386131 -0.849641 -0.459927 10 1 0 -2.320089 -1.301482 -1.485538 11 1 0 -3.352519 -1.216524 -0.013000 12 6 0 -2.427342 0.668805 -0.564975 13 1 0 -2.392794 0.978376 -1.643246 14 1 0 -3.410806 1.038625 -0.159432 15 6 0 1.445972 1.140614 -0.240027 16 6 0 1.491084 -1.135197 -0.238353 17 8 0 1.916223 2.232546 0.036195 18 8 0 2.012227 -2.205634 0.030963 19 8 0 2.142249 0.017137 0.248156 20 1 0 -0.149468 1.310364 -1.818553 21 1 0 -0.157464 -1.394349 -1.739675 22 1 0 -0.373462 1.423989 2.141486 23 1 0 -0.301785 -1.079426 2.317797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613490 0.8556668 0.6493796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6792758684 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.506878633284E-01 A.U. after 15 cycles Convg = 0.5705D-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 0.001019894 -0.002383016 -0.002202499 2 6 0.002337736 -0.000839111 0.002773406 3 6 -0.002939037 -0.004768296 0.009247679 4 6 0.002999506 0.008380116 -0.006536417 5 6 0.000113531 -0.017172808 -0.004665072 6 6 -0.000863940 0.016019672 -0.003328803 7 1 -0.000349384 0.001108249 0.000092754 8 1 0.000849790 -0.000269501 0.001223811 9 6 0.000239027 -0.000866396 -0.000257291 10 1 0.000341515 0.000166290 -0.000027884 11 1 -0.000044350 -0.000143748 0.000135847 12 6 -0.000155049 -0.000884126 0.000368901 13 1 -0.000339178 -0.000013105 -0.000031404 14 1 -0.000103368 -0.000029342 0.000056803 15 6 -0.002146612 -0.000608169 0.000107305 16 6 0.000219366 0.001257346 0.003126125 17 8 0.000565675 0.000532350 0.000419256 18 8 0.000404163 -0.000676463 0.000253916 19 8 -0.000950736 -0.000449884 -0.001392305 20 1 -0.001427947 0.001917690 0.000515164 21 1 -0.000165075 -0.000374700 -0.000234009 22 1 0.000176884 0.000052340 0.000214358 23 1 0.000217587 0.000044613 0.000140359 ------------------------------------------------------------------- Cartesian Forces: Max 0.017172808 RMS 0.003576188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012524457 RMS 0.001377017 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04730 -0.00309 0.00175 0.00321 0.00586 Eigenvalues --- 0.00637 0.00911 0.01073 0.01127 0.01289 Eigenvalues --- 0.01547 0.01679 0.02004 0.02056 0.02284 Eigenvalues --- 0.02482 0.02553 0.02799 0.02991 0.03254 Eigenvalues --- 0.03372 0.03674 0.04486 0.04890 0.05216 Eigenvalues --- 0.05295 0.05831 0.06030 0.06630 0.06666 Eigenvalues --- 0.07273 0.09028 0.09837 0.09943 0.10140 Eigenvalues --- 0.12395 0.14420 0.15604 0.16382 0.20707 Eigenvalues --- 0.23493 0.24272 0.25747 0.26085 0.28041 Eigenvalues --- 0.28263 0.30751 0.31470 0.32055 0.32294 Eigenvalues --- 0.32388 0.33150 0.35906 0.36654 0.37091 Eigenvalues --- 0.38050 0.38514 0.41109 0.43569 0.56479 Eigenvalues --- 0.68802 1.18789 1.19522 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R12 1 -0.43796 -0.43691 -0.25139 -0.22337 -0.20223 R7 D64 D67 D84 D60 1 -0.19341 0.15020 -0.13993 -0.13465 0.12708 RFO step: Lambda0=1.005392336D-04 Lambda=-3.21475757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06861649 RMS(Int)= 0.00424081 Iteration 2 RMS(Cart)= 0.00346500 RMS(Int)= 0.00137134 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00137130 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00123 0.00000 -0.00449 -0.00377 2.62917 R2 2.63803 0.00407 0.00000 0.00585 0.00736 2.64538 R3 2.07958 0.00005 0.00000 0.00051 0.00051 2.08009 R4 4.04627 0.00167 0.00000 0.02432 0.02252 4.06879 R5 2.08373 0.00041 0.00000 0.00474 0.00684 2.09057 R6 2.81888 -0.00089 0.00000 -0.00265 -0.00304 2.81584 R7 4.43251 0.00118 0.00000 0.08006 0.07948 4.51199 R8 2.64352 -0.00839 0.00000 -0.03164 -0.03093 2.61259 R9 4.13330 0.00102 0.00000 -0.05341 -0.05541 4.07790 R10 2.07876 0.00116 0.00000 0.00991 0.01178 2.09054 R11 2.81086 0.00192 0.00000 0.01124 0.01085 2.82171 R12 4.55130 0.00092 0.00000 0.02692 0.02674 4.57804 R13 2.07946 0.00003 0.00000 0.00148 0.00148 2.08094 R14 2.62894 0.01252 0.00000 0.09144 0.09081 2.71975 R15 4.77093 0.00053 0.00000 0.05404 0.05398 4.82491 R16 2.81817 0.00104 0.00000 -0.00071 -0.00108 2.81709 R17 2.07443 -0.00240 0.00000 -0.01273 -0.01043 2.06400 R18 4.88313 0.00015 0.00000 -0.03096 -0.03065 4.85248 R19 2.81199 0.00094 0.00000 -0.00581 -0.00548 2.80650 R20 2.06628 -0.00111 0.00000 -0.01628 -0.01462 2.05166 R21 2.12155 0.00007 0.00000 -0.00134 -0.00134 2.12021 R22 2.12815 -0.00003 0.00000 -0.00038 -0.00038 2.12776 R23 2.87736 0.00157 0.00000 0.00223 0.00125 2.87861 R24 2.12096 0.00005 0.00000 -0.00022 -0.00022 2.12074 R25 2.12830 -0.00006 0.00000 0.00029 0.00029 2.12859 R26 2.30651 -0.00058 0.00000 -0.00006 -0.00006 2.30645 R27 2.66265 0.00117 0.00000 -0.00250 -0.00263 2.66002 R28 2.30667 -0.00072 0.00000 -0.00010 -0.00010 2.30657 R29 2.66484 0.00153 0.00000 -0.00314 -0.00285 2.66199 A1 2.05740 0.00088 0.00000 0.00291 0.00189 2.05930 A2 2.10769 -0.00027 0.00000 0.00297 0.00341 2.11110 A3 2.10360 -0.00056 0.00000 -0.00533 -0.00498 2.09862 A4 1.67195 0.00026 0.00000 -0.00878 -0.00995 1.66200 A5 2.09911 0.00083 0.00000 -0.00475 -0.00334 2.09577 A6 2.09596 -0.00170 0.00000 -0.00542 -0.00469 2.09128 A7 2.15092 -0.00036 0.00000 -0.02785 -0.03024 2.12068 A8 1.67849 0.00057 0.00000 0.00487 0.00483 1.68332 A9 2.02571 0.00081 0.00000 0.00551 0.00363 2.02934 A10 1.37480 0.00004 0.00000 -0.00656 -0.00549 1.36931 A11 1.49138 0.00091 0.00000 0.04888 0.04854 1.53992 A12 1.68148 0.00142 0.00000 0.05146 0.05222 1.73370 A13 2.09491 -0.00007 0.00000 -0.00552 -0.00627 2.08864 A14 2.09754 -0.00095 0.00000 -0.00834 -0.00756 2.08998 A15 2.15189 0.00105 0.00000 0.04816 0.04459 2.19647 A16 1.63958 -0.00034 0.00000 -0.02205 -0.02426 1.61532 A17 2.03133 0.00090 0.00000 -0.00002 -0.00052 2.03082 A18 1.44550 -0.00052 0.00000 0.05483 0.05513 1.50063 A19 1.41501 0.00014 0.00000 -0.06687 -0.06621 1.34880 A20 2.06694 0.00105 0.00000 0.00406 0.00304 2.06997 A21 2.10015 -0.00044 0.00000 -0.00585 -0.00578 2.09437 A22 2.10229 -0.00054 0.00000 0.00627 0.00670 2.10899 A23 1.89026 -0.00157 0.00000 -0.02408 -0.02702 1.86323 A24 1.76260 0.00143 0.00000 0.04387 0.04522 1.80782 A25 2.33789 -0.00146 0.00000 -0.03222 -0.03719 2.30070 A26 1.87088 -0.00138 0.00000 -0.01898 -0.01853 1.85235 A27 2.21254 0.00062 0.00000 -0.01900 -0.01743 2.19511 A28 1.60087 0.00142 0.00000 0.08431 0.08626 1.68713 A29 1.22692 0.00049 0.00000 0.00586 0.00683 1.23375 A30 2.09435 0.00078 0.00000 0.01382 0.01065 2.10500 A31 1.87055 -0.00085 0.00000 -0.00224 -0.00600 1.86455 A32 1.74108 0.00036 0.00000 -0.04421 -0.04278 1.69830 A33 2.30413 -0.00056 0.00000 -0.00191 -0.00872 2.29541 A34 1.87360 -0.00108 0.00000 -0.01025 -0.01122 1.86238 A35 2.21568 0.00020 0.00000 -0.02204 -0.01927 2.19641 A36 1.54357 0.00061 0.00000 -0.07376 -0.07228 1.47129 A37 1.29766 0.00010 0.00000 0.08144 0.08269 1.38035 A38 2.09508 0.00108 0.00000 0.03202 0.03065 2.12573 A39 1.92194 -0.00012 0.00000 0.00018 0.00022 1.92216 A40 1.87860 -0.00030 0.00000 0.00259 0.00295 1.88155 A41 1.97856 0.00081 0.00000 -0.00314 -0.00379 1.97477 A42 1.85658 0.00009 0.00000 -0.00021 -0.00032 1.85626 A43 1.91764 0.00014 0.00000 0.00599 0.00532 1.92296 A44 1.90608 -0.00068 0.00000 -0.00542 -0.00431 1.90177 A45 1.98545 -0.00003 0.00000 0.00304 0.00266 1.98811 A46 1.92110 -0.00019 0.00000 0.00013 0.00049 1.92159 A47 1.87397 0.00000 0.00000 -0.00623 -0.00635 1.86762 A48 1.91826 0.00062 0.00000 0.00056 -0.00043 1.91783 A49 1.90313 -0.00051 0.00000 -0.00140 -0.00016 1.90298 A50 1.85693 0.00009 0.00000 0.00382 0.00375 1.86068 A51 2.35206 0.00007 0.00000 -0.00368 -0.00330 2.34877 A52 1.89943 0.00001 0.00000 0.01064 0.00981 1.90924 A53 2.03144 -0.00007 0.00000 -0.00680 -0.00637 2.02508 A54 2.35369 0.00025 0.00000 -0.00288 -0.00292 2.35077 A55 1.89932 -0.00021 0.00000 0.00732 0.00735 1.90667 A56 2.03012 -0.00004 0.00000 -0.00452 -0.00452 2.02560 A57 1.87952 0.00273 0.00000 0.01144 0.01106 1.89058 D1 -1.16768 -0.00060 0.00000 0.00671 0.00785 -1.15984 D2 -2.94041 -0.00014 0.00000 -0.00669 -0.00544 -2.94585 D3 0.58784 -0.00014 0.00000 0.00594 0.00653 0.59438 D4 -1.25647 0.00027 0.00000 -0.03753 -0.03473 -1.29120 D5 1.79272 -0.00035 0.00000 0.00958 0.00937 1.80209 D6 0.02000 0.00011 0.00000 -0.00382 -0.00392 0.01608 D7 -2.73493 0.00012 0.00000 0.00881 0.00806 -2.72688 D8 1.70394 0.00053 0.00000 -0.03466 -0.03321 1.67073 D9 -0.00563 0.00003 0.00000 -0.01686 -0.01741 -0.02305 D10 2.95898 0.00043 0.00000 0.01221 0.01051 2.96949 D11 -2.96648 -0.00026 0.00000 -0.02062 -0.01983 -2.98631 D12 -0.00187 0.00015 0.00000 0.00845 0.00809 0.00622 D13 1.07244 -0.00184 0.00000 0.09848 0.09846 1.17090 D14 -0.88968 -0.00039 0.00000 0.10866 0.10943 -0.78025 D15 -1.04269 -0.00025 0.00000 0.10477 0.10424 -0.93845 D16 -3.00480 0.00119 0.00000 0.11495 0.11522 -2.88959 D17 -0.56548 0.00088 0.00000 0.03208 0.03170 -0.53378 D18 -2.72696 0.00023 0.00000 0.02901 0.02992 -2.69703 D19 1.54188 0.00022 0.00000 0.02787 0.02874 1.57062 D20 1.18634 0.00116 0.00000 0.02355 0.02194 1.20828 D21 -0.97513 0.00051 0.00000 0.02048 0.02016 -0.95497 D22 -2.98948 0.00050 0.00000 0.01934 0.01897 -2.97051 D23 2.94712 0.00085 0.00000 0.04627 0.04465 2.99177 D24 0.78565 0.00020 0.00000 0.04321 0.04287 0.82851 D25 -1.22870 0.00019 0.00000 0.04206 0.04168 -1.18702 D26 1.63562 0.00050 0.00000 0.02911 0.02620 1.66183 D27 -0.52585 -0.00015 0.00000 0.02604 0.02442 -0.50143 D28 -2.54020 -0.00016 0.00000 0.02490 0.02324 -2.51696 D29 1.13805 0.00053 0.00000 -0.00369 -0.00602 1.13203 D30 -1.82634 0.00012 0.00000 -0.03153 -0.03287 -1.85921 D31 2.94012 0.00044 0.00000 0.03503 0.03388 2.97400 D32 -0.02427 0.00003 0.00000 0.00718 0.00703 -0.01724 D33 -0.57788 0.00026 0.00000 -0.00725 -0.00728 -0.58517 D34 2.74091 -0.00015 0.00000 -0.03509 -0.03413 2.70678 D35 1.16090 0.00046 0.00000 -0.07258 -0.07506 1.08583 D36 -1.80349 0.00004 0.00000 -0.10042 -0.10191 -1.90540 D37 -0.94667 0.00027 0.00000 0.11969 0.12059 -0.82608 D38 1.00296 -0.00103 0.00000 0.09009 0.09034 1.09330 D39 1.16475 -0.00055 0.00000 0.11501 0.11590 1.28065 D40 3.11438 -0.00185 0.00000 0.08541 0.08566 -3.08315 D41 2.70669 0.00074 0.00000 0.04774 0.04714 2.75383 D42 -1.55955 0.00062 0.00000 0.04903 0.04852 -1.51103 D43 0.55042 0.00007 0.00000 0.04204 0.04276 0.59318 D44 0.96695 -0.00055 0.00000 0.00225 0.00201 0.96896 D45 2.98390 -0.00068 0.00000 0.00354 0.00339 2.98729 D46 -1.18932 -0.00123 0.00000 -0.00344 -0.00237 -1.19169 D47 -0.79809 0.00038 0.00000 0.00588 0.00616 -0.79193 D48 1.21885 0.00026 0.00000 0.00717 0.00754 1.22640 D49 -2.95436 -0.00029 0.00000 0.00019 0.00178 -2.95258 D50 0.55178 -0.00039 0.00000 0.03253 0.03383 0.58561 D51 2.56873 -0.00051 0.00000 0.03383 0.03522 2.60394 D52 -1.60449 -0.00106 0.00000 0.02684 0.02945 -1.57503 D53 -0.06571 -0.00034 0.00000 -0.12946 -0.12985 -0.19556 D54 -0.10644 -0.00045 0.00000 -0.19304 -0.19315 -0.29959 D55 -1.92277 0.00006 0.00000 -0.07448 -0.07514 -1.99791 D56 1.68958 -0.00061 0.00000 -0.08357 -0.08456 1.60502 D57 -0.09692 0.00034 0.00000 -0.18535 -0.18369 -0.28061 D58 -0.13765 0.00023 0.00000 -0.24893 -0.24699 -0.38464 D59 -1.95398 0.00074 0.00000 -0.13037 -0.12898 -2.08296 D60 1.65837 0.00007 0.00000 -0.13946 -0.13840 1.51997 D61 1.82295 -0.00001 0.00000 -0.09848 -0.09829 1.72465 D62 1.78221 -0.00012 0.00000 -0.16206 -0.16159 1.62062 D63 -0.03412 0.00038 0.00000 -0.04350 -0.04358 -0.07770 D64 -2.70495 -0.00028 0.00000 -0.05259 -0.05300 -2.75795 D65 -1.80392 0.00016 0.00000 -0.14602 -0.14533 -1.94925 D66 -1.84465 0.00005 0.00000 -0.20960 -0.20862 -2.05328 D67 2.62220 0.00055 0.00000 -0.09104 -0.09061 2.53159 D68 -0.04863 -0.00011 0.00000 -0.10013 -0.10004 -0.14867 D69 -1.19164 -0.00078 0.00000 0.05119 0.04940 -1.14223 D70 1.97569 -0.00131 0.00000 0.04236 0.04010 2.01578 D71 3.11471 0.00082 0.00000 0.06582 0.06716 -3.10132 D72 -0.00115 0.00029 0.00000 0.05699 0.05785 0.05670 D73 -0.77032 -0.00062 0.00000 0.06400 0.06201 -0.70831 D74 2.39701 -0.00116 0.00000 0.05518 0.05270 2.44971 D75 0.41921 0.00066 0.00000 0.11954 0.11995 0.53916 D76 -2.69665 0.00013 0.00000 0.11071 0.11064 -2.58601 D77 1.26566 0.00056 0.00000 0.04871 0.04995 1.31560 D78 -1.88847 0.00014 0.00000 0.04013 0.04224 -1.84624 D79 -3.07029 -0.00056 0.00000 0.02524 0.02388 -3.04641 D80 0.05877 -0.00098 0.00000 0.01666 0.01617 0.07494 D81 0.87645 0.00008 0.00000 0.06003 0.06132 0.93777 D82 -2.27768 -0.00034 0.00000 0.05145 0.05361 -2.22407 D83 -0.36073 -0.00017 0.00000 0.01729 0.01745 -0.34328 D84 2.76833 -0.00059 0.00000 0.00871 0.00974 2.77807 D85 0.00585 0.00008 0.00000 -0.04849 -0.04889 -0.04304 D86 2.16887 0.00029 0.00000 -0.04566 -0.04663 2.12224 D87 -2.08507 0.00046 0.00000 -0.04156 -0.04244 -2.12752 D88 -2.15277 -0.00044 0.00000 -0.05101 -0.05048 -2.20325 D89 0.01024 -0.00024 0.00000 -0.04818 -0.04821 -0.03797 D90 2.03949 -0.00007 0.00000 -0.04408 -0.04403 1.99546 D91 2.10025 -0.00024 0.00000 -0.05104 -0.05062 2.04963 D92 -2.01992 -0.00003 0.00000 -0.04821 -0.04835 -2.06827 D93 0.00933 0.00013 0.00000 -0.04411 -0.04417 -0.03484 D94 0.03793 -0.00084 0.00000 -0.04600 -0.04817 -0.01024 D95 -3.08327 -0.00126 0.00000 -0.05298 -0.05554 -3.13881 D96 -0.05898 0.00100 0.00000 0.01846 0.01946 -0.03952 D97 3.07270 0.00067 0.00000 0.01167 0.01335 3.08605 Item Value Threshold Converged? Maximum Force 0.012524 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.337638 0.001800 NO RMS Displacement 0.069626 0.001200 NO Predicted change in Energy=-2.007519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690195 -0.765773 1.255917 2 6 0 1.138765 -1.360118 0.080653 3 6 0 1.050851 1.350649 0.200145 4 6 0 0.633998 0.632105 1.305272 5 6 0 -0.534319 -0.719909 -1.113841 6 6 0 -0.446310 0.712912 -1.217057 7 1 0 0.867698 2.440705 0.154740 8 1 0 1.024633 -2.450423 -0.067904 9 6 0 2.167270 0.830291 -0.643915 10 1 0 2.115393 1.277713 -1.671501 11 1 0 3.135262 1.185790 -0.191800 12 6 0 2.191701 -0.690171 -0.733488 13 1 0 2.112071 -1.010662 -1.806046 14 1 0 3.185826 -1.064289 -0.358616 15 6 0 -1.712639 -1.001001 -0.245018 16 6 0 -1.627152 1.265515 -0.505806 17 8 0 -2.225761 -2.014677 0.200889 18 8 0 -2.091721 2.383936 -0.353678 19 8 0 -2.345125 0.210760 0.091132 20 1 0 -0.223902 -1.435364 -1.878508 21 1 0 0.055309 1.263829 -2.006735 22 1 0 0.232465 -1.367603 2.055860 23 1 0 0.135656 1.133620 2.149520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391297 0.000000 3 C 2.392481 2.714823 0.000000 4 C 1.399877 2.392370 1.382525 0.000000 5 C 2.667826 2.153113 2.920023 3.007493 0.000000 6 C 3.097378 2.914441 2.157930 2.745130 1.439227 7 H 3.394937 3.811196 1.106268 2.156240 3.682992 8 H 2.168501 1.106282 3.810602 3.397085 2.553232 9 C 2.887652 2.526007 1.493185 2.487877 3.150006 10 H 3.844061 3.313910 2.154444 3.387111 3.364886 11 H 3.447149 3.246826 2.127339 2.967173 4.236470 12 C 2.493586 1.490077 2.517570 2.886416 2.752588 13 H 3.384866 2.151528 3.275176 3.816239 2.750830 14 H 2.987307 2.114458 3.271431 3.486847 3.811620 15 C 2.842842 2.892323 3.655859 3.252252 1.490740 16 C 3.549633 3.858520 2.770796 2.965469 2.346465 17 O 3.342999 3.429714 4.696978 4.050103 2.503181 18 O 4.500057 4.964133 3.354125 3.640133 3.554884 19 O 3.394629 3.821682 3.583836 3.244510 2.365824 20 H 3.332949 2.387642 3.702386 3.891899 1.092222 21 H 3.894517 3.523658 2.422594 3.421016 2.253916 22 H 1.100738 2.173219 3.391508 2.173349 3.324827 23 H 2.171113 3.391927 2.164427 1.101189 3.812344 6 7 8 9 10 6 C 0.000000 7 H 2.567822 0.000000 8 H 3.672998 4.898707 0.000000 9 C 2.678259 2.218145 3.521434 0.000000 10 H 2.662301 2.498889 4.202414 1.121967 0.000000 11 H 3.755320 2.614718 4.206204 1.125965 1.799471 12 C 3.026811 3.513448 2.214393 1.523295 2.181344 13 H 3.140530 4.159937 2.505309 2.177775 2.292330 14 H 4.133737 4.233466 2.583919 2.169859 2.890410 15 C 2.342210 4.320102 3.102395 4.308880 4.677737 16 C 1.485138 2.835783 4.586057 3.821796 3.919903 17 O 3.552008 5.424209 3.290468 5.301533 5.761189 18 O 2.499024 3.003310 5.758850 4.542802 4.545348 19 O 2.359876 3.911385 4.296796 4.613656 4.913399 20 H 2.258777 4.511052 2.422287 3.517828 3.588306 21 H 1.085691 2.591715 4.300503 2.550610 2.087228 22 H 3.937164 4.303602 2.512051 3.982837 4.943312 23 H 3.442313 2.494695 4.307274 3.467382 4.305848 11 12 13 14 15 11 H 0.000000 12 C 2.168632 0.000000 13 H 2.911548 1.122246 0.000000 14 H 2.256821 1.126400 1.803020 0.000000 15 C 5.318556 3.947036 4.131018 4.900192 0.000000 16 C 4.773421 4.296532 4.566552 5.349244 2.283071 17 O 6.256018 4.705459 4.883914 5.522822 1.220519 18 O 5.364989 5.286028 5.595045 6.304188 3.407830 19 O 5.573633 4.698348 4.995773 5.693808 1.407622 20 H 4.582512 2.775162 2.375372 3.751535 2.252399 21 H 3.575778 3.162823 3.073086 4.235159 3.370274 22 H 4.471915 3.475339 4.309830 3.826752 3.035106 23 H 3.805541 3.983124 4.914332 4.519412 3.702245 16 17 18 19 20 16 C 0.000000 17 O 3.408433 0.000000 18 O 1.220587 4.435460 0.000000 19 O 1.408663 2.231337 2.232659 0.000000 20 H 3.338887 2.943966 4.516736 3.329984 0.000000 21 H 2.254654 4.563496 2.932060 3.357393 2.716624 22 H 4.117478 3.146823 5.028097 3.604908 3.961327 23 H 3.189929 4.391495 3.576381 3.353045 4.791030 21 22 23 21 H 0.000000 22 H 4.843604 0.000000 23 H 4.159071 2.504848 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 -0.946936 0.931170 1.303048 2 6 0 -1.444430 1.341741 0.070311 3 6 0 -1.156871 -1.319986 0.520623 4 6 0 -0.787884 -0.442150 1.522934 5 6 0 0.264587 0.681396 -1.060661 6 6 0 0.281554 -0.755782 -0.985786 7 1 0 -0.894353 -2.391192 0.606818 8 1 0 -1.411557 2.410704 -0.212704 9 6 0 -2.313139 -0.989965 -0.364663 10 1 0 -2.234172 -1.556021 -1.330145 11 1 0 -3.249886 -1.355870 0.141712 12 6 0 -2.449743 0.502003 -0.639980 13 1 0 -2.399782 0.692397 -1.744828 14 1 0 -3.466598 0.846765 -0.299507 15 6 0 1.423822 1.152103 -0.250159 16 6 0 1.503709 -1.129475 -0.229264 17 8 0 1.863500 2.247520 0.060342 18 8 0 2.050049 -2.184009 0.052344 19 8 0 2.145494 0.040065 0.223085 20 1 0 -0.101773 1.272554 -1.902839 21 1 0 -0.182555 -1.434859 -1.694433 22 1 0 -0.530283 1.658734 2.016263 23 1 0 -0.249396 -0.798158 2.415070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562713 0.8592933 0.6513037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6329808560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.490591917526E-01 A.U. after 15 cycles Convg = 0.5403D-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 -0.003381569 0.006327772 0.003736619 2 6 -0.003353911 -0.002640223 -0.005422532 3 6 0.004099139 0.008497682 -0.013726691 4 6 -0.002752614 -0.010383994 0.012329918 5 6 0.004403225 0.025898190 0.000800883 6 6 -0.004153291 -0.027989638 0.009107977 7 1 0.000370503 -0.002043901 -0.001031231 8 1 0.000845463 0.002410329 0.000681895 9 6 0.000866531 -0.000259497 0.001768269 10 1 0.000889161 -0.000096930 -0.000132313 11 1 -0.000241223 0.000227561 0.000250677 12 6 0.000790426 -0.000538547 -0.000905087 13 1 -0.000532827 -0.000094176 0.000026622 14 1 0.000283327 0.000176269 -0.000523816 15 6 0.000536818 0.000586194 -0.003467842 16 6 0.001697026 -0.001900278 -0.001071460 17 8 -0.000247344 -0.000703904 0.000245428 18 8 0.000180619 0.001051315 0.000858355 19 8 -0.000143127 -0.000490950 0.000367038 20 1 0.000688769 0.000627807 0.000160762 21 1 -0.000762295 0.001594546 -0.003973138 22 1 0.000270554 -0.000094360 -0.000038886 23 1 -0.000353361 -0.000161266 -0.000041447 ------------------------------------------------------------------- Cartesian Forces: Max 0.027989638 RMS 0.005767525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020650930 RMS 0.002179209 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04788 -0.00177 0.00240 0.00395 0.00578 Eigenvalues --- 0.00634 0.00910 0.01062 0.01148 0.01286 Eigenvalues --- 0.01549 0.01681 0.02014 0.02057 0.02292 Eigenvalues --- 0.02486 0.02562 0.02812 0.02990 0.03254 Eigenvalues --- 0.03372 0.03678 0.04490 0.04947 0.05259 Eigenvalues --- 0.05354 0.05870 0.06045 0.06634 0.06667 Eigenvalues --- 0.07319 0.09030 0.09844 0.09976 0.10178 Eigenvalues --- 0.12387 0.14421 0.15615 0.16458 0.20936 Eigenvalues --- 0.23619 0.24431 0.25667 0.26062 0.28042 Eigenvalues --- 0.28314 0.30762 0.31585 0.32290 0.32359 Eigenvalues --- 0.32662 0.33179 0.35941 0.36650 0.37121 Eigenvalues --- 0.38056 0.38716 0.41137 0.43682 0.56645 Eigenvalues --- 0.68885 1.18791 1.19521 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 0.43813 0.43218 0.24589 0.22392 0.19748 R7 D67 D64 D76 D84 1 0.18906 0.14552 -0.14368 -0.13606 0.13439 RFO step: Lambda0=1.231854000D-04 Lambda=-3.62649303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05971318 RMS(Int)= 0.00234051 Iteration 2 RMS(Cart)= 0.00282917 RMS(Int)= 0.00062912 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00062912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62917 0.00482 0.00000 0.00590 0.00596 2.63513 R2 2.64538 -0.00614 0.00000 -0.00422 -0.00399 2.64139 R3 2.08009 -0.00009 0.00000 0.00017 0.00017 2.08026 R4 4.06879 -0.00117 0.00000 -0.01745 -0.01859 4.05021 R5 2.09057 -0.00282 0.00000 -0.00330 -0.00244 2.08814 R6 2.81584 -0.00002 0.00000 -0.00546 -0.00502 2.81082 R7 4.51199 -0.00085 0.00000 -0.01319 -0.01317 4.49882 R8 2.61259 0.01242 0.00000 0.04530 0.04544 2.65803 R9 4.07790 -0.00023 0.00000 0.10008 0.09983 4.17772 R10 2.09054 -0.00271 0.00000 -0.01683 -0.01635 2.07420 R11 2.82171 -0.00086 0.00000 -0.00351 -0.00340 2.81831 R12 4.57804 0.00045 0.00000 0.12772 0.12783 4.70587 R13 2.08094 0.00005 0.00000 -0.00246 -0.00246 2.07848 R14 2.71975 -0.02065 0.00000 -0.08978 -0.09107 2.62868 R15 4.82491 -0.00025 0.00000 0.00223 0.00209 4.82700 R16 2.81709 -0.00126 0.00000 0.00533 0.00520 2.82229 R17 2.06400 0.00067 0.00000 0.00700 0.00735 2.07135 R18 4.85248 0.00026 0.00000 0.05532 0.05547 4.90795 R19 2.80650 -0.00089 0.00000 0.00115 0.00107 2.80757 R20 2.05166 0.00385 0.00000 0.01850 0.01813 2.06979 R21 2.12021 0.00004 0.00000 -0.00033 -0.00033 2.11988 R22 2.12776 -0.00003 0.00000 0.00170 0.00170 2.12947 R23 2.87861 -0.00238 0.00000 -0.00278 -0.00211 2.87650 R24 2.12074 0.00004 0.00000 0.00191 0.00191 2.12265 R25 2.12859 0.00002 0.00000 -0.00140 -0.00140 2.12719 R26 2.30645 0.00078 0.00000 -0.00019 -0.00019 2.30626 R27 2.66002 -0.00247 0.00000 -0.00028 0.00000 2.66002 R28 2.30657 0.00100 0.00000 0.00000 0.00000 2.30657 R29 2.66199 -0.00183 0.00000 0.00663 0.00695 2.66894 A1 2.05930 -0.00071 0.00000 -0.00081 -0.00124 2.05806 A2 2.11110 0.00024 0.00000 -0.00508 -0.00483 2.10627 A3 2.09862 0.00045 0.00000 0.00511 0.00524 2.10386 A4 1.66200 -0.00047 0.00000 -0.02069 -0.02036 1.64164 A5 2.09577 -0.00056 0.00000 0.00411 0.00453 2.10030 A6 2.09128 0.00253 0.00000 0.02104 0.02032 2.11160 A7 2.12068 -0.00033 0.00000 -0.02668 -0.02769 2.09299 A8 1.68332 -0.00041 0.00000 0.01390 0.01319 1.69652 A9 2.02934 -0.00212 0.00000 -0.02644 -0.02599 2.00335 A10 1.36931 0.00094 0.00000 -0.01521 -0.01470 1.35461 A11 1.53992 -0.00112 0.00000 0.03375 0.03423 1.57415 A12 1.73370 -0.00187 0.00000 -0.03060 -0.03025 1.70345 A13 2.08864 -0.00053 0.00000 0.00543 0.00500 2.09364 A14 2.08998 0.00145 0.00000 -0.01915 -0.02012 2.06986 A15 2.19647 -0.00092 0.00000 -0.04117 -0.04082 2.15566 A16 1.61532 0.00068 0.00000 0.03024 0.02932 1.64464 A17 2.03082 -0.00085 0.00000 0.02051 0.02188 2.05270 A18 1.50063 0.00040 0.00000 0.00342 0.00297 1.50360 A19 1.34880 0.00012 0.00000 0.03068 0.03050 1.37929 A20 2.06997 -0.00270 0.00000 -0.00962 -0.00997 2.06000 A21 2.09437 0.00107 0.00000 0.00818 0.00831 2.10268 A22 2.10899 0.00149 0.00000 -0.00038 -0.00028 2.10871 A23 1.86323 0.00203 0.00000 -0.00154 -0.00289 1.86034 A24 1.80782 -0.00184 0.00000 0.01634 0.01670 1.82452 A25 2.30070 0.00120 0.00000 -0.00950 -0.01239 2.28831 A26 1.85235 0.00231 0.00000 0.01311 0.01360 1.86595 A27 2.19511 -0.00136 0.00000 -0.00352 -0.00323 2.19188 A28 1.68713 -0.00188 0.00000 0.03837 0.03912 1.72625 A29 1.23375 0.00027 0.00000 -0.02245 -0.02170 1.21205 A30 2.10500 -0.00122 0.00000 -0.01783 -0.01850 2.08651 A31 1.86455 0.00200 0.00000 0.00790 0.00701 1.87156 A32 1.69830 -0.00140 0.00000 -0.05502 -0.05493 1.64336 A33 2.29541 0.00137 0.00000 -0.00556 -0.00695 2.28847 A34 1.86238 0.00175 0.00000 0.01632 0.01636 1.87873 A35 2.19641 -0.00048 0.00000 0.01460 0.01445 2.21085 A36 1.47129 -0.00132 0.00000 -0.06710 -0.06664 1.40465 A37 1.38035 -0.00045 0.00000 0.03079 0.03052 1.41087 A38 2.12573 -0.00135 0.00000 -0.02053 -0.02071 2.10502 A39 1.92216 0.00063 0.00000 0.01895 0.01986 1.94203 A40 1.88155 0.00004 0.00000 -0.01114 -0.01035 1.87120 A41 1.97477 -0.00079 0.00000 -0.00208 -0.00485 1.96991 A42 1.85626 -0.00029 0.00000 -0.00666 -0.00706 1.84919 A43 1.92296 -0.00097 0.00000 -0.00603 -0.00509 1.91787 A44 1.90177 0.00145 0.00000 0.00641 0.00712 1.90888 A45 1.98811 -0.00040 0.00000 0.00029 -0.00220 1.98591 A46 1.92159 0.00002 0.00000 -0.01263 -0.01190 1.90970 A47 1.86762 0.00030 0.00000 0.00954 0.01028 1.87790 A48 1.91783 -0.00058 0.00000 -0.00048 0.00024 1.91807 A49 1.90298 0.00080 0.00000 0.00324 0.00394 1.90691 A50 1.86068 -0.00008 0.00000 0.00052 0.00015 1.86084 A51 2.34877 -0.00021 0.00000 0.00260 0.00283 2.35159 A52 1.90924 0.00020 0.00000 -0.00842 -0.00901 1.90023 A53 2.02508 0.00001 0.00000 0.00606 0.00628 2.03136 A54 2.35077 -0.00018 0.00000 0.00767 0.00789 2.35866 A55 1.90667 0.00023 0.00000 -0.00925 -0.00974 1.89693 A56 2.02560 -0.00005 0.00000 0.00174 0.00196 2.02756 A57 1.89058 -0.00443 0.00000 -0.00996 -0.01015 1.88043 D1 -1.15984 0.00074 0.00000 -0.02727 -0.02652 -1.18636 D2 -2.94585 -0.00043 0.00000 -0.02885 -0.02866 -2.97451 D3 0.59438 0.00049 0.00000 -0.01923 -0.01955 0.57483 D4 -1.29120 0.00024 0.00000 -0.06327 -0.06244 -1.35364 D5 1.80209 0.00066 0.00000 -0.03164 -0.03110 1.77099 D6 0.01608 -0.00051 0.00000 -0.03321 -0.03324 -0.01716 D7 -2.72688 0.00041 0.00000 -0.02360 -0.02413 -2.75101 D8 1.67073 0.00016 0.00000 -0.06763 -0.06702 1.60370 D9 -0.02305 0.00055 0.00000 -0.01009 -0.00991 -0.03295 D10 2.96949 -0.00038 0.00000 -0.02385 -0.02389 2.94559 D11 -2.98631 0.00065 0.00000 -0.00468 -0.00425 -2.99056 D12 0.00622 -0.00028 0.00000 -0.01843 -0.01824 -0.01202 D13 1.17090 0.00196 0.00000 0.07532 0.07618 1.24708 D14 -0.78025 -0.00061 0.00000 0.05446 0.05502 -0.72523 D15 -0.93845 -0.00046 0.00000 0.05527 0.05707 -0.88137 D16 -2.88959 -0.00303 0.00000 0.03440 0.03591 -2.85368 D17 -0.53378 -0.00129 0.00000 0.09142 0.09151 -0.44227 D18 -2.69703 -0.00024 0.00000 0.10169 0.10195 -2.59508 D19 1.57062 -0.00032 0.00000 0.10230 0.10230 1.67292 D20 1.20828 -0.00154 0.00000 0.08002 0.08005 1.28833 D21 -0.95497 -0.00049 0.00000 0.09030 0.09049 -0.86448 D22 -2.97051 -0.00057 0.00000 0.09091 0.09084 -2.87967 D23 2.99177 -0.00069 0.00000 0.09440 0.09407 3.08584 D24 0.82851 0.00035 0.00000 0.10468 0.10451 0.93303 D25 -1.18702 0.00027 0.00000 0.10529 0.10486 -1.08216 D26 1.66183 -0.00150 0.00000 0.09007 0.09014 1.75197 D27 -0.50143 -0.00045 0.00000 0.10034 0.10059 -0.40084 D28 -2.51696 -0.00053 0.00000 0.10096 0.10093 -2.41603 D29 1.13203 -0.00110 0.00000 -0.01588 -0.01631 1.11571 D30 -1.85921 -0.00012 0.00000 -0.00275 -0.00303 -1.86224 D31 2.97400 -0.00110 0.00000 -0.05141 -0.05170 2.92230 D32 -0.01724 -0.00013 0.00000 -0.03828 -0.03842 -0.05565 D33 -0.58517 -0.00114 0.00000 -0.02830 -0.02807 -0.61324 D34 2.70678 -0.00016 0.00000 -0.01518 -0.01479 2.69199 D35 1.08583 -0.00043 0.00000 -0.02720 -0.02717 1.05867 D36 -1.90540 0.00054 0.00000 -0.01407 -0.01388 -1.91929 D37 -0.82608 -0.00156 0.00000 0.04855 0.04878 -0.77730 D38 1.09330 0.00029 0.00000 0.04774 0.04788 1.14118 D39 1.28065 -0.00021 0.00000 0.03094 0.02956 1.31022 D40 -3.08315 0.00164 0.00000 0.03013 0.02867 -3.05448 D41 2.75383 -0.00033 0.00000 0.10815 0.10784 2.86166 D42 -1.51103 -0.00031 0.00000 0.10405 0.10404 -1.40699 D43 0.59318 0.00103 0.00000 0.10315 0.10291 0.69609 D44 0.96896 0.00119 0.00000 0.12905 0.12935 1.09831 D45 2.98729 0.00121 0.00000 0.12496 0.12555 3.11284 D46 -1.19169 0.00256 0.00000 0.12406 0.12442 -1.06727 D47 -0.79193 -0.00032 0.00000 0.12740 0.12728 -0.66465 D48 1.22640 -0.00030 0.00000 0.12331 0.12349 1.34989 D49 -2.95258 0.00105 0.00000 0.12241 0.12236 -2.83022 D50 0.58561 0.00050 0.00000 0.14152 0.14098 0.72659 D51 2.60394 0.00052 0.00000 0.13743 0.13718 2.74113 D52 -1.57503 0.00187 0.00000 0.13653 0.13605 -1.43898 D53 -0.19556 0.00075 0.00000 -0.06187 -0.06235 -0.25791 D54 -0.29959 0.00123 0.00000 -0.09092 -0.09030 -0.38988 D55 -1.99791 0.00088 0.00000 -0.00994 -0.01007 -2.00798 D56 1.60502 0.00135 0.00000 -0.02683 -0.02731 1.57771 D57 -0.28061 -0.00010 0.00000 -0.10495 -0.10516 -0.38577 D58 -0.38464 0.00039 0.00000 -0.13401 -0.13311 -0.51774 D59 -2.08296 0.00003 0.00000 -0.05302 -0.05288 -2.13584 D60 1.51997 0.00050 0.00000 -0.06991 -0.07012 1.44986 D61 1.72465 0.00051 0.00000 -0.03855 -0.03886 1.68579 D62 1.62062 0.00099 0.00000 -0.06761 -0.06680 1.55382 D63 -0.07770 0.00064 0.00000 0.01338 0.01342 -0.06427 D64 -2.75795 0.00111 0.00000 -0.00351 -0.00381 -2.76177 D65 -1.94925 -0.00018 0.00000 -0.05861 -0.05878 -2.00803 D66 -2.05328 0.00030 0.00000 -0.08767 -0.08673 -2.14000 D67 2.53159 -0.00005 0.00000 -0.00668 -0.00650 2.52509 D68 -0.14867 0.00042 0.00000 -0.02357 -0.02374 -0.17240 D69 -1.14223 0.00144 0.00000 0.03803 0.03773 -1.10451 D70 2.01578 0.00136 0.00000 0.01845 0.01806 2.03385 D71 -3.10132 -0.00092 0.00000 0.02804 0.02849 -3.07282 D72 0.05670 -0.00100 0.00000 0.00847 0.00883 0.06553 D73 -0.70831 0.00054 0.00000 0.04460 0.04422 -0.66409 D74 2.44971 0.00046 0.00000 0.02502 0.02456 2.47427 D75 0.53916 -0.00015 0.00000 0.04224 0.04216 0.58132 D76 -2.58601 -0.00023 0.00000 0.02266 0.02250 -2.56351 D77 1.31560 -0.00170 0.00000 -0.03424 -0.03334 1.28227 D78 -1.84624 -0.00199 0.00000 -0.02391 -0.02294 -1.86918 D79 -3.04641 0.00036 0.00000 -0.04190 -0.04231 -3.08871 D80 0.07494 0.00007 0.00000 -0.03157 -0.03191 0.04303 D81 0.93777 -0.00091 0.00000 -0.01722 -0.01694 0.92083 D82 -2.22407 -0.00120 0.00000 -0.00690 -0.00655 -2.23062 D83 -0.34328 0.00014 0.00000 -0.01505 -0.01579 -0.35906 D84 2.77807 -0.00015 0.00000 -0.00473 -0.00539 2.77268 D85 -0.04304 -0.00017 0.00000 -0.13011 -0.13000 -0.17305 D86 2.12224 -0.00089 0.00000 -0.14692 -0.14705 1.97520 D87 -2.12752 -0.00086 0.00000 -0.14470 -0.14445 -2.27196 D88 -2.20325 0.00032 0.00000 -0.14882 -0.14858 -2.35184 D89 -0.03797 -0.00040 0.00000 -0.16563 -0.16562 -0.20359 D90 1.99546 -0.00037 0.00000 -0.16341 -0.16303 1.83243 D91 2.04963 0.00037 0.00000 -0.14109 -0.14129 1.90834 D92 -2.06827 -0.00035 0.00000 -0.15790 -0.15833 -2.22660 D93 -0.03484 -0.00031 0.00000 -0.15568 -0.15573 -0.19057 D94 -0.01024 0.00119 0.00000 -0.02777 -0.02809 -0.03833 D95 -3.13881 0.00113 0.00000 -0.04328 -0.04368 3.10070 D96 -0.03952 -0.00050 0.00000 0.03819 0.03823 -0.00129 D97 3.08605 -0.00073 0.00000 0.04647 0.04651 3.13256 Item Value Threshold Converged? Maximum Force 0.020651 0.000450 NO RMS Force 0.002179 0.000300 NO Maximum Displacement 0.301430 0.001800 NO RMS Displacement 0.059948 0.001200 NO Predicted change in Energy=-2.632900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682828 -0.769210 1.239160 2 6 0 1.151177 -1.341564 0.056978 3 6 0 1.046378 1.364928 0.193565 4 6 0 0.607516 0.624907 1.306313 5 6 0 -0.556338 -0.739439 -1.089964 6 6 0 -0.459430 0.638610 -1.252965 7 1 0 0.815705 2.435633 0.121831 8 1 0 1.080387 -2.432906 -0.101048 9 6 0 2.207577 0.853984 -0.590520 10 1 0 2.274903 1.355540 -1.591683 11 1 0 3.141689 1.148395 -0.033217 12 6 0 2.181540 -0.657434 -0.769303 13 1 0 2.021448 -0.911652 -1.851638 14 1 0 3.183996 -1.082405 -0.483664 15 6 0 -1.720557 -0.989469 -0.188522 16 6 0 -1.604268 1.258355 -0.537020 17 8 0 -2.212152 -1.981714 0.324518 18 8 0 -2.022542 2.396258 -0.395414 19 8 0 -2.346470 0.238325 0.098108 20 1 0 -0.281182 -1.491209 -1.838690 21 1 0 0.036725 1.166895 -2.074181 22 1 0 0.223181 -1.392596 2.021425 23 1 0 0.078052 1.115605 2.136150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394451 0.000000 3 C 2.404159 2.711962 0.000000 4 C 1.397764 2.392366 1.406570 0.000000 5 C 2.638416 2.143277 2.940154 2.993015 0.000000 6 C 3.081785 2.868988 2.210757 2.772808 1.391035 7 H 3.396631 3.792620 1.097618 2.173723 3.664973 8 H 2.173038 1.104994 3.809396 3.399190 2.554340 9 C 2.882247 2.521045 1.491387 2.492117 3.229191 10 H 3.881100 3.354879 2.167135 3.422336 3.557610 11 H 3.367811 3.189071 2.118642 2.913832 4.284395 12 C 2.508496 1.487421 2.511107 2.903469 2.757811 13 H 3.371235 2.141264 3.211920 3.785878 2.693471 14 H 3.053204 2.119390 3.319260 3.571720 3.804646 15 C 2.804113 2.903635 3.653095 3.203227 1.493491 16 C 3.535059 3.834695 2.751552 2.948071 2.322732 17 O 3.269197 3.434144 4.672812 3.963448 2.507135 18 O 4.473371 4.924273 3.290716 3.598717 3.530545 19 O 3.390247 3.838134 3.576278 3.214846 2.360531 20 H 3.305111 2.380673 3.748333 3.893427 1.096112 21 H 3.891552 3.475084 2.490238 3.470921 2.225874 22 H 1.100829 2.173208 3.409203 2.174722 3.273378 23 H 2.173218 3.392968 2.184823 1.099885 3.775109 6 7 8 9 10 6 C 0.000000 7 H 2.597176 0.000000 8 H 3.623832 4.880820 0.000000 9 C 2.756474 2.224043 3.509101 0.000000 10 H 2.846980 2.496396 4.242780 1.121793 0.000000 11 H 3.836108 2.662936 4.132709 1.126867 1.795284 12 C 2.981339 3.496669 2.193491 1.522179 2.176486 13 H 2.986047 4.068503 2.502874 2.177736 2.296078 14 H 4.102228 4.283926 2.528917 2.171271 2.828026 15 C 2.318215 4.273203 3.152213 4.357770 4.840622 16 C 1.485704 2.770620 4.585068 3.833607 4.021160 17 O 3.525136 5.359286 3.350447 5.330336 5.911239 18 O 2.503606 2.885262 5.747665 4.506727 4.580632 19 O 2.355111 3.850723 4.349539 4.646783 5.045855 20 H 2.216072 4.524035 2.400013 3.640300 3.833871 21 H 1.095285 2.653106 4.235688 2.647973 2.297353 22 H 3.913232 4.314496 2.514347 3.975828 4.981602 23 H 3.464464 2.518747 4.312965 3.469589 4.333643 11 12 13 14 15 11 H 0.000000 12 C 2.173644 0.000000 13 H 2.967387 1.123256 0.000000 14 H 2.276216 1.125659 1.803338 0.000000 15 C 5.313757 3.959029 4.095682 4.914304 0.000000 16 C 4.773890 4.249299 4.425265 5.330054 2.277649 17 O 6.212018 4.717487 4.878940 5.529948 1.220420 18 O 5.325189 5.209523 5.423718 6.262342 3.405459 19 O 5.564653 4.696558 4.919620 5.715666 1.407623 20 H 4.684367 2.811364 2.374481 3.743084 2.246463 21 H 3.715733 3.103403 2.882535 4.182632 3.360603 22 H 4.381310 3.487663 4.297172 3.890773 2.970605 23 H 3.754078 4.001248 4.877398 4.619693 3.615305 16 17 18 19 20 16 C 0.000000 17 O 3.407317 0.000000 18 O 1.220586 4.440821 0.000000 19 O 1.412342 2.235592 2.237223 0.000000 20 H 3.317379 2.940869 4.497531 3.317814 0.000000 21 H 2.250353 4.552465 2.927486 3.355696 2.687385 22 H 4.112512 3.026120 5.023923 3.600300 3.894174 23 H 3.161711 4.256810 3.530068 3.286569 4.766958 21 22 23 21 H 0.000000 22 H 4.833192 0.000000 23 H 4.210845 2.515015 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 -0.905630 0.988211 1.262380 2 6 0 -1.425669 1.351517 0.020582 3 6 0 -1.166041 -1.294625 0.554687 4 6 0 -0.750657 -0.374162 1.533792 5 6 0 0.293228 0.676335 -1.067150 6 6 0 0.271438 -0.713773 -1.021292 7 1 0 -0.876596 -2.350198 0.636856 8 1 0 -1.419268 2.409139 -0.299425 9 6 0 -2.367454 -0.969274 -0.266891 10 1 0 -2.423491 -1.617826 -1.180488 11 1 0 -3.273802 -1.226297 0.351413 12 6 0 -2.429779 0.497608 -0.668638 13 1 0 -2.302817 0.595202 -1.780421 14 1 0 -3.449580 0.906559 -0.423949 15 6 0 1.456734 1.120021 -0.242582 16 6 0 1.461490 -1.157609 -0.250512 17 8 0 1.900276 2.202595 0.104879 18 8 0 1.945648 -2.237627 0.047788 19 8 0 2.155722 -0.015998 0.207174 20 1 0 -0.036662 1.291910 -1.911958 21 1 0 -0.208098 -1.384621 -1.742165 22 1 0 -0.468570 1.745183 1.931555 23 1 0 -0.180241 -0.706307 2.413594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587764 0.8644477 0.6553161 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1304156985 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.488708837138E-01 A.U. after 15 cycles Convg = 0.7938D-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 0.001164536 0.000249607 -0.002823068 2 6 -0.000193708 -0.004412239 0.005045461 3 6 -0.001971883 -0.011757518 0.012162663 4 6 0.005286487 0.009857770 -0.012466453 5 6 -0.000677456 -0.015906022 -0.005161441 6 6 0.000680136 0.018619773 -0.002693788 7 1 0.000107070 0.001950442 -0.000690851 8 1 -0.001300739 0.001066965 0.001402244 9 6 -0.001903426 0.000630826 0.000442170 10 1 -0.001743878 0.000243156 0.000177681 11 1 -0.000170167 -0.000364032 0.000281528 12 6 0.000462295 0.001119826 -0.001768693 13 1 0.000189860 0.000156535 -0.000187764 14 1 0.000201775 0.000435673 -0.000073769 15 6 -0.001524531 -0.001223937 0.001246271 16 6 -0.000937663 -0.000000332 0.001667153 17 8 -0.000656091 0.000113107 -0.000998157 18 8 0.000129368 -0.000152130 0.000036528 19 8 0.000701601 0.000251550 0.000355369 20 1 0.001819561 -0.000435931 0.001919484 21 1 0.000268630 -0.000767771 0.002657734 22 1 0.000302194 0.000160994 0.000049909 23 1 -0.000233971 0.000163689 -0.000580211 ------------------------------------------------------------------- Cartesian Forces: Max 0.018619773 RMS 0.004353427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014957833 RMS 0.001767100 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04823 -0.00172 0.00238 0.00359 0.00598 Eigenvalues --- 0.00628 0.00912 0.01097 0.01178 0.01294 Eigenvalues --- 0.01549 0.01679 0.02016 0.02055 0.02300 Eigenvalues --- 0.02499 0.02559 0.02830 0.02986 0.03255 Eigenvalues --- 0.03371 0.03670 0.04490 0.04932 0.05219 Eigenvalues --- 0.05346 0.05844 0.06038 0.06634 0.06668 Eigenvalues --- 0.07303 0.09033 0.09829 0.09970 0.10131 Eigenvalues --- 0.12357 0.14397 0.15559 0.16485 0.20984 Eigenvalues --- 0.23624 0.24420 0.25553 0.26016 0.27997 Eigenvalues --- 0.28352 0.30765 0.31546 0.32290 0.32368 Eigenvalues --- 0.32997 0.33266 0.35963 0.36626 0.37101 Eigenvalues --- 0.38066 0.38922 0.41143 0.43841 0.56737 Eigenvalues --- 0.68773 1.18791 1.19517 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 0.44162 0.42765 0.24290 0.22672 0.20338 R7 D67 D64 D76 D84 1 0.18612 0.14520 -0.14476 -0.13367 0.13131 RFO step: Lambda0=9.886317357D-05 Lambda=-3.54466034D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07344851 RMS(Int)= 0.00329794 Iteration 2 RMS(Cart)= 0.00413121 RMS(Int)= 0.00083036 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00083032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63513 -0.00231 0.00000 0.00142 0.00120 2.63633 R2 2.64139 0.00276 0.00000 -0.00321 -0.00379 2.63760 R3 2.08026 -0.00018 0.00000 0.00056 0.00056 2.08082 R4 4.05021 0.00066 0.00000 -0.04756 -0.04950 4.00071 R5 2.08814 0.00015 0.00000 -0.00934 -0.00915 2.07899 R6 2.81082 0.00228 0.00000 0.00852 0.00810 2.81892 R7 4.49882 -0.00028 0.00000 -0.09655 -0.09711 4.40171 R8 2.65803 -0.01496 0.00000 -0.06033 -0.06067 2.59736 R9 4.17772 0.00007 0.00000 -0.03862 -0.03841 4.13931 R10 2.07420 0.00235 0.00000 0.01454 0.01477 2.08897 R11 2.81831 -0.00255 0.00000 0.00035 0.00123 2.81954 R12 4.70587 -0.00101 0.00000 -0.08059 -0.08045 4.62542 R13 2.07848 -0.00025 0.00000 0.00207 0.00207 2.08055 R14 2.62868 0.01290 0.00000 0.05808 0.05745 2.68613 R15 4.82700 -0.00070 0.00000 -0.03823 -0.03677 4.79023 R16 2.82229 0.00137 0.00000 0.00141 0.00093 2.82322 R17 2.07135 -0.00073 0.00000 -0.00405 -0.00408 2.06727 R18 4.90795 -0.00020 0.00000 -0.03724 -0.03703 4.87092 R19 2.80757 0.00086 0.00000 -0.00311 -0.00312 2.80445 R20 2.06979 -0.00253 0.00000 -0.01269 -0.01275 2.05704 R21 2.11988 -0.00015 0.00000 -0.00303 -0.00303 2.11685 R22 2.12947 -0.00010 0.00000 0.00176 0.00176 2.13123 R23 2.87650 0.00112 0.00000 0.00710 0.00749 2.88399 R24 2.12265 0.00012 0.00000 0.00184 0.00184 2.12449 R25 2.12719 0.00000 0.00000 -0.00357 -0.00357 2.12362 R26 2.30626 -0.00025 0.00000 0.00026 0.00026 2.30652 R27 2.66002 0.00117 0.00000 -0.00132 -0.00078 2.65925 R28 2.30657 -0.00018 0.00000 0.00073 0.00073 2.30730 R29 2.66894 0.00106 0.00000 -0.00239 -0.00155 2.66739 A1 2.05806 0.00055 0.00000 0.01791 0.01692 2.07497 A2 2.10627 -0.00021 0.00000 -0.01036 -0.00987 2.09640 A3 2.10386 -0.00031 0.00000 -0.01013 -0.00976 2.09409 A4 1.64164 0.00020 0.00000 0.05647 0.05642 1.69806 A5 2.10030 0.00076 0.00000 -0.02523 -0.02548 2.07482 A6 2.11160 -0.00290 0.00000 -0.00767 -0.00743 2.10417 A7 2.09299 0.00040 0.00000 0.07550 0.07467 2.16767 A8 1.69652 -0.00019 0.00000 -0.07899 -0.08020 1.61631 A9 2.00335 0.00241 0.00000 0.03796 0.03827 2.04162 A10 1.35461 -0.00022 0.00000 0.02132 0.02325 1.37787 A11 1.57415 0.00025 0.00000 -0.09763 -0.09694 1.47721 A12 1.70345 0.00177 0.00000 0.02939 0.02921 1.73266 A13 2.09364 -0.00004 0.00000 0.01451 0.01400 2.10764 A14 2.06986 -0.00003 0.00000 -0.01327 -0.01366 2.05620 A15 2.15566 0.00126 0.00000 0.03358 0.03320 2.18886 A16 1.64464 -0.00094 0.00000 -0.01849 -0.01876 1.62587 A17 2.05270 0.00007 0.00000 -0.00376 -0.00278 2.04992 A18 1.50360 -0.00047 0.00000 -0.00651 -0.00662 1.49698 A19 1.37929 -0.00079 0.00000 -0.02458 -0.02431 1.35498 A20 2.06000 0.00272 0.00000 -0.00007 -0.00113 2.05887 A21 2.10268 -0.00093 0.00000 -0.00394 -0.00349 2.09919 A22 2.10871 -0.00172 0.00000 0.00665 0.00708 2.11579 A23 1.86034 -0.00160 0.00000 -0.01630 -0.01677 1.84358 A24 1.82452 0.00167 0.00000 0.05475 0.05456 1.87908 A25 2.28831 -0.00113 0.00000 -0.00576 -0.00815 2.28016 A26 1.86595 -0.00127 0.00000 -0.00786 -0.00756 1.85839 A27 2.19188 0.00143 0.00000 0.01085 0.01137 2.20325 A28 1.72625 0.00098 0.00000 0.01457 0.01580 1.74205 A29 1.21205 0.00002 0.00000 -0.00509 -0.00422 1.20783 A30 2.08651 0.00012 0.00000 -0.00511 -0.00584 2.08067 A31 1.87156 -0.00120 0.00000 0.01483 0.01431 1.88587 A32 1.64336 0.00114 0.00000 0.00966 0.01032 1.65369 A33 2.28847 -0.00065 0.00000 0.02461 0.02411 2.31258 A34 1.87873 -0.00150 0.00000 -0.00753 -0.00808 1.87065 A35 2.21085 0.00030 0.00000 -0.02142 -0.02092 2.18994 A36 1.40465 0.00115 0.00000 0.01467 0.01550 1.42015 A37 1.41087 -0.00009 0.00000 -0.02184 -0.02192 1.38895 A38 2.10502 0.00133 0.00000 0.03125 0.03130 2.13632 A39 1.94203 -0.00142 0.00000 -0.01035 -0.00944 1.93259 A40 1.87120 -0.00056 0.00000 -0.00394 -0.00329 1.86790 A41 1.96991 0.00185 0.00000 0.00301 -0.00001 1.96991 A42 1.84919 0.00081 0.00000 0.01506 0.01468 1.86388 A43 1.91787 0.00053 0.00000 0.01916 0.02005 1.93792 A44 1.90888 -0.00132 0.00000 -0.02337 -0.02237 1.88651 A45 1.98591 -0.00136 0.00000 -0.01457 -0.01837 1.96755 A46 1.90970 0.00019 0.00000 -0.00710 -0.00616 1.90353 A47 1.87790 0.00107 0.00000 0.02259 0.02377 1.90167 A48 1.91807 0.00122 0.00000 -0.00409 -0.00361 1.91445 A49 1.90691 -0.00082 0.00000 0.00540 0.00711 1.91403 A50 1.86084 -0.00026 0.00000 -0.00084 -0.00142 1.85942 A51 2.35159 0.00019 0.00000 -0.00351 -0.00291 2.34868 A52 1.90023 -0.00017 0.00000 0.00520 0.00394 1.90417 A53 2.03136 -0.00002 0.00000 -0.00166 -0.00106 2.03030 A54 2.35866 -0.00014 0.00000 -0.00357 -0.00331 2.35535 A55 1.89693 0.00022 0.00000 0.00624 0.00571 1.90263 A56 2.02756 -0.00008 0.00000 -0.00265 -0.00238 2.02518 A57 1.88043 0.00273 0.00000 0.00843 0.00843 1.88887 D1 -1.18636 -0.00049 0.00000 0.05097 0.05179 -1.13457 D2 -2.97451 0.00018 0.00000 0.01456 0.01461 -2.95990 D3 0.57483 -0.00113 0.00000 -0.00849 -0.00942 0.56541 D4 -1.35364 0.00060 0.00000 0.07357 0.07482 -1.27882 D5 1.77099 -0.00031 0.00000 0.03427 0.03491 1.80590 D6 -0.01716 0.00036 0.00000 -0.00214 -0.00227 -0.01944 D7 -2.75101 -0.00095 0.00000 -0.02519 -0.02630 -2.77731 D8 1.60370 0.00078 0.00000 0.05688 0.05795 1.66165 D9 -0.03295 -0.00031 0.00000 -0.05088 -0.05061 -0.08356 D10 2.94559 0.00002 0.00000 -0.03209 -0.03216 2.91343 D11 -2.99056 -0.00050 0.00000 -0.03417 -0.03374 -3.02430 D12 -0.01202 -0.00017 0.00000 -0.01539 -0.01529 -0.02730 D13 1.24708 -0.00321 0.00000 -0.06325 -0.06273 1.18435 D14 -0.72523 -0.00186 0.00000 -0.07154 -0.07076 -0.79599 D15 -0.88137 -0.00026 0.00000 -0.05349 -0.05070 -0.93207 D16 -2.85368 0.00109 0.00000 -0.06178 -0.05873 -2.91241 D17 -0.44227 0.00176 0.00000 0.11660 0.11571 -0.32655 D18 -2.59508 0.00099 0.00000 0.13769 0.13759 -2.45748 D19 1.67292 0.00062 0.00000 0.13013 0.12959 1.80251 D20 1.28833 0.00123 0.00000 0.13230 0.13125 1.41958 D21 -0.86448 0.00046 0.00000 0.15339 0.15313 -0.71135 D22 -2.87967 0.00008 0.00000 0.14583 0.14512 -2.73455 D23 3.08584 0.00080 0.00000 0.10802 0.10589 -3.09146 D24 0.93303 0.00003 0.00000 0.12911 0.12777 1.06079 D25 -1.08216 -0.00035 0.00000 0.12155 0.11976 -0.96240 D26 1.75197 0.00118 0.00000 0.13481 0.13599 1.88796 D27 -0.40084 0.00041 0.00000 0.15591 0.15787 -0.24297 D28 -2.41603 0.00004 0.00000 0.14834 0.14986 -2.26617 D29 1.11571 0.00056 0.00000 0.00118 0.00073 1.11644 D30 -1.86224 0.00015 0.00000 -0.01663 -0.01687 -1.87911 D31 2.92230 0.00062 0.00000 0.01678 0.01669 2.93899 D32 -0.05565 0.00021 0.00000 -0.00104 -0.00090 -0.05656 D33 -0.61324 0.00065 0.00000 0.00874 0.00912 -0.60412 D34 2.69199 0.00023 0.00000 -0.00907 -0.00847 2.68352 D35 1.05867 0.00034 0.00000 -0.01331 -0.01392 1.04474 D36 -1.91929 -0.00008 0.00000 -0.03112 -0.03152 -1.95081 D37 -0.77730 0.00045 0.00000 -0.00426 -0.00458 -0.78188 D38 1.14118 -0.00097 0.00000 -0.00601 -0.00660 1.13458 D39 1.31022 0.00053 0.00000 -0.01670 -0.01784 1.29238 D40 -3.05448 -0.00089 0.00000 -0.01846 -0.01986 -3.07434 D41 2.86166 0.00054 0.00000 0.11629 0.11601 2.97768 D42 -1.40699 0.00043 0.00000 0.12656 0.12668 -1.28031 D43 0.69609 -0.00046 0.00000 0.09667 0.09681 0.79290 D44 1.09831 -0.00097 0.00000 0.09534 0.09539 1.19370 D45 3.11284 -0.00108 0.00000 0.10561 0.10606 -3.06429 D46 -1.06727 -0.00197 0.00000 0.07573 0.07619 -0.99107 D47 -0.66465 0.00054 0.00000 0.11264 0.11261 -0.55204 D48 1.34989 0.00043 0.00000 0.12291 0.12327 1.47316 D49 -2.83022 -0.00046 0.00000 0.09303 0.09341 -2.73681 D50 0.72659 -0.00049 0.00000 0.09222 0.09186 0.81845 D51 2.74113 -0.00060 0.00000 0.10249 0.10252 2.84365 D52 -1.43898 -0.00149 0.00000 0.07261 0.07266 -1.36632 D53 -0.25791 -0.00014 0.00000 0.01738 0.01789 -0.24003 D54 -0.38988 -0.00039 0.00000 0.02614 0.02705 -0.36283 D55 -2.00798 -0.00040 0.00000 0.00380 0.00403 -2.00394 D56 1.57771 -0.00095 0.00000 -0.01063 -0.01026 1.56745 D57 -0.38577 0.00135 0.00000 0.05988 0.05970 -0.32607 D58 -0.51774 0.00110 0.00000 0.06864 0.06887 -0.44888 D59 -2.13584 0.00110 0.00000 0.04630 0.04585 -2.08999 D60 1.44986 0.00055 0.00000 0.03187 0.03156 1.48141 D61 1.68579 0.00048 0.00000 0.06877 0.06887 1.75467 D62 1.55382 0.00023 0.00000 0.07753 0.07804 1.63186 D63 -0.06427 0.00023 0.00000 0.05520 0.05502 -0.00925 D64 -2.76177 -0.00032 0.00000 0.04076 0.04073 -2.72104 D65 -2.00803 0.00087 0.00000 0.06218 0.06215 -1.94588 D66 -2.14000 0.00063 0.00000 0.07094 0.07131 -2.06869 D67 2.52509 0.00062 0.00000 0.04860 0.04829 2.57339 D68 -0.17240 0.00007 0.00000 0.03417 0.03400 -0.13840 D69 -1.10451 -0.00122 0.00000 -0.07208 -0.07184 -1.17635 D70 2.03385 -0.00158 0.00000 -0.05932 -0.05938 1.97447 D71 -3.07282 0.00037 0.00000 -0.07458 -0.07391 3.13645 D72 0.06553 0.00001 0.00000 -0.06183 -0.06145 0.00409 D73 -0.66409 -0.00109 0.00000 -0.07678 -0.07805 -0.74214 D74 2.47427 -0.00145 0.00000 -0.06402 -0.06559 2.40868 D75 0.58132 -0.00053 0.00000 -0.07456 -0.07430 0.50702 D76 -2.56351 -0.00089 0.00000 -0.06180 -0.06183 -2.62535 D77 1.28227 0.00073 0.00000 -0.05230 -0.05196 1.23031 D78 -1.86918 0.00071 0.00000 -0.04916 -0.04890 -1.91808 D79 -3.08871 -0.00042 0.00000 -0.03441 -0.03455 -3.12326 D80 0.04303 -0.00044 0.00000 -0.03126 -0.03149 0.01153 D81 0.92083 0.00002 0.00000 -0.06392 -0.06366 0.85717 D82 -2.23062 0.00000 0.00000 -0.06077 -0.06060 -2.29122 D83 -0.35906 -0.00017 0.00000 -0.03620 -0.03622 -0.39528 D84 2.77268 -0.00018 0.00000 -0.03305 -0.03316 2.73951 D85 -0.17305 0.00029 0.00000 -0.13889 -0.13868 -0.31173 D86 1.97520 0.00050 0.00000 -0.16176 -0.16216 1.81303 D87 -2.27196 0.00041 0.00000 -0.16198 -0.16183 -2.43380 D88 -2.35184 0.00039 0.00000 -0.14221 -0.14177 -2.49361 D89 -0.20359 0.00059 0.00000 -0.16508 -0.16525 -0.36885 D90 1.83243 0.00050 0.00000 -0.16529 -0.16492 1.66751 D91 1.90834 -0.00012 0.00000 -0.15782 -0.15771 1.75063 D92 -2.22660 0.00008 0.00000 -0.18070 -0.18119 -2.40779 D93 -0.19057 -0.00001 0.00000 -0.18091 -0.18086 -0.37144 D94 -0.03833 -0.00041 0.00000 0.04135 0.04145 0.00312 D95 3.10070 -0.00069 0.00000 0.05146 0.05135 -3.13114 D96 -0.00129 0.00040 0.00000 -0.00826 -0.00766 -0.00895 D97 3.13256 0.00038 0.00000 -0.00581 -0.00527 3.12729 Item Value Threshold Converged? Maximum Force 0.014958 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.421256 0.001800 NO RMS Displacement 0.073665 0.001200 NO Predicted change in Energy=-2.941150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743419 -0.713529 1.284885 2 6 0 1.149669 -1.330582 0.101472 3 6 0 1.042986 1.381349 0.208676 4 6 0 0.640636 0.678023 1.318899 5 6 0 -0.519133 -0.775998 -1.077335 6 6 0 -0.425643 0.633654 -1.234259 7 1 0 0.809307 2.456858 0.105421 8 1 0 1.065859 -2.424249 0.016598 9 6 0 2.200199 0.851080 -0.569688 10 1 0 2.319840 1.410361 -1.532864 11 1 0 3.127595 1.050578 0.040289 12 6 0 2.109819 -0.652215 -0.816746 13 1 0 1.798529 -0.843311 -1.879985 14 1 0 3.125047 -1.117666 -0.692116 15 6 0 -1.749706 -1.031780 -0.269710 16 6 0 -1.594115 1.230379 -0.540716 17 8 0 -2.305444 -2.033886 0.150645 18 8 0 -2.011944 2.365689 -0.375623 19 8 0 -2.364700 0.196907 0.034195 20 1 0 -0.186026 -1.530203 -1.796326 21 1 0 0.100063 1.146334 -2.037819 22 1 0 0.329629 -1.316159 2.108349 23 1 0 0.124276 1.176200 2.153973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395085 0.000000 3 C 2.374127 2.716145 0.000000 4 C 1.395758 2.403277 1.374463 0.000000 5 C 2.679184 2.117085 2.957734 3.033345 0.000000 6 C 3.086696 2.850264 2.190429 2.767225 1.421438 7 H 3.383317 3.802705 1.105436 2.159915 3.689855 8 H 2.153853 1.100152 3.810511 3.391297 2.534880 9 C 2.830133 2.512712 1.492038 2.455391 3.209339 10 H 3.864676 3.398989 2.159666 3.389483 3.612124 11 H 3.216426 3.096104 2.117395 2.821101 4.228959 12 C 2.507522 1.491709 2.514956 2.913591 2.644734 13 H 3.338638 2.141173 3.143637 3.726665 2.453637 14 H 3.121541 2.139448 3.375126 3.666194 3.680378 15 C 2.955286 2.938270 3.721716 3.340784 1.493985 16 C 3.546218 3.807792 2.745666 2.959287 2.338610 17 O 3.510756 3.526309 4.783218 4.171170 2.506217 18 O 4.453189 4.887314 3.262350 3.571527 3.548392 19 O 3.471818 3.832563 3.611880 3.303632 2.363930 20 H 3.320345 2.329285 3.742678 3.906951 1.093953 21 H 3.861782 3.437055 2.447667 3.432068 2.236357 22 H 1.101125 2.168001 3.375527 2.167191 3.340771 23 H 2.170191 3.398257 2.161087 1.100980 3.829675 6 7 8 9 10 6 C 0.000000 7 H 2.577580 0.000000 8 H 3.624912 4.888652 0.000000 9 C 2.717347 2.229098 3.515428 0.000000 10 H 2.868817 2.461878 4.321751 1.120187 0.000000 11 H 3.797868 2.712255 4.040512 1.127801 1.804639 12 C 2.873385 3.494004 2.219103 1.526140 2.193434 13 H 2.746876 3.976369 2.575499 2.179260 2.339079 14 H 3.996053 4.333121 2.539624 2.178598 2.783188 15 C 2.336058 4.342795 3.154100 4.385988 4.911294 16 C 1.484052 2.774560 4.554379 3.813336 4.041757 17 O 3.545050 5.465391 3.396474 5.398400 6.007519 18 O 2.500711 2.863420 5.707032 4.480385 4.584344 19 O 2.357895 3.897022 4.317350 4.650906 5.086557 20 H 2.248469 4.528133 2.377652 3.587370 3.872427 21 H 1.088539 2.610360 4.231129 2.579371 2.291746 22 H 3.942744 4.298543 2.478976 3.920183 4.965207 23 H 3.475181 2.511159 4.291642 3.439984 4.297453 11 12 13 14 15 11 H 0.000000 12 C 2.160991 0.000000 13 H 3.006772 1.124231 0.000000 14 H 2.288603 1.123773 1.801653 0.000000 15 C 5.312286 3.916535 3.901086 4.893774 0.000000 16 C 4.760719 4.164071 4.195696 5.273209 2.283640 17 O 6.248521 4.726458 4.731123 5.571350 1.220557 18 O 5.321406 5.127501 5.203892 6.214709 3.409220 19 O 5.558247 4.633189 4.698789 5.691482 1.407213 20 H 4.584067 2.646006 2.101733 3.514638 2.241445 21 H 3.673371 2.960560 2.620760 4.010878 3.360362 22 H 4.207960 3.487990 4.276453 3.961864 3.171698 23 H 3.674693 4.013808 4.811898 4.729342 3.776404 16 17 18 19 20 16 C 0.000000 17 O 3.411655 0.000000 18 O 1.220970 4.440649 0.000000 19 O 1.411520 2.234616 2.235174 0.000000 20 H 3.343663 2.921699 4.531043 3.328714 0.000000 21 H 2.262437 4.548586 2.951321 3.357039 2.702594 22 H 4.147673 3.360260 5.020865 3.721679 3.944389 23 H 3.196428 4.496834 3.518122 3.412841 4.798518 21 22 23 21 H 0.000000 22 H 4.827761 0.000000 23 H 4.191969 2.501221 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 -0.961062 0.906941 1.352555 2 6 0 -1.361206 1.405471 0.112550 3 6 0 -1.245635 -1.283066 0.481136 4 6 0 -0.853573 -0.474427 1.521106 5 6 0 0.317771 0.747005 -0.996281 6 6 0 0.230395 -0.671588 -1.017333 7 1 0 -1.007416 -2.362526 0.483490 8 1 0 -1.280693 2.486229 -0.076700 9 6 0 -2.399247 -0.835081 -0.352331 10 1 0 -2.510150 -1.484997 -1.257939 11 1 0 -3.330177 -0.978830 0.267863 12 6 0 -2.312485 0.637811 -0.742413 13 1 0 -1.994438 0.726960 -1.817026 14 1 0 -3.330210 1.108816 -0.669919 15 6 0 1.541740 1.084539 -0.208905 16 6 0 1.396096 -1.193838 -0.261817 17 8 0 2.090955 2.124794 0.116661 18 8 0 1.816793 -2.306209 0.014612 19 8 0 2.158957 -0.106578 0.215987 20 1 0 -0.012972 1.427072 -1.786757 21 1 0 -0.287845 -1.261463 -1.771251 22 1 0 -0.555195 1.587792 2.116878 23 1 0 -0.341306 -0.887708 2.403680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523589 0.8573506 0.6532141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7507149588 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.479490447684E-01 A.U. after 16 cycles Convg = 0.3645D-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 -0.003876533 -0.004059967 0.001748312 2 6 -0.001057392 0.002021823 0.003332324 3 6 0.006842709 0.012422824 -0.019519902 4 6 -0.006594336 -0.008608492 0.017073927 5 6 -0.003431102 0.010822414 -0.001779077 6 6 -0.002698070 -0.011881485 0.006345734 7 1 0.001259395 -0.001949443 -0.000328005 8 1 0.001072039 -0.001692000 -0.001322800 9 6 0.003524148 -0.001665887 0.000147475 10 1 -0.000599657 -0.001581672 -0.000812814 11 1 -0.000031538 0.001188191 -0.000894707 12 6 0.001245945 0.002274329 -0.001367966 13 1 0.003426371 0.000135244 -0.000875391 14 1 0.000083773 0.000807730 0.001043636 15 6 0.002218824 0.001231424 0.000835761 16 6 -0.000532245 -0.001615445 -0.001346015 17 8 0.000266683 0.000676360 -0.000492453 18 8 0.000127028 -0.000188106 0.000125474 19 8 0.000199010 0.000003761 0.000008449 20 1 -0.001336865 0.000242969 -0.001735379 21 1 -0.000150562 0.001867991 -0.001007170 22 1 0.000667979 -0.000154571 0.000494301 23 1 -0.000625602 -0.000297990 0.000326284 ------------------------------------------------------------------- Cartesian Forces: Max 0.019519902 RMS 0.004570585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020098016 RMS 0.001984139 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04841 -0.00109 0.00144 0.00434 0.00592 Eigenvalues --- 0.00631 0.00915 0.01107 0.01256 0.01356 Eigenvalues --- 0.01552 0.01679 0.02034 0.02058 0.02328 Eigenvalues --- 0.02536 0.02575 0.02930 0.02998 0.03253 Eigenvalues --- 0.03369 0.03662 0.04503 0.04983 0.05215 Eigenvalues --- 0.05357 0.05856 0.06043 0.06637 0.06672 Eigenvalues --- 0.07285 0.09074 0.09762 0.09975 0.10155 Eigenvalues --- 0.12351 0.14357 0.15419 0.16498 0.20944 Eigenvalues --- 0.23542 0.24377 0.25619 0.25931 0.27963 Eigenvalues --- 0.28431 0.30764 0.31531 0.32290 0.32371 Eigenvalues --- 0.32967 0.33467 0.36020 0.36561 0.37143 Eigenvalues --- 0.38060 0.39188 0.41145 0.44126 0.56839 Eigenvalues --- 0.68771 1.18792 1.19523 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 -0.44325 -0.42694 -0.24411 -0.22756 -0.20578 R7 D64 D67 D84 D76 1 -0.18568 0.14398 -0.14337 -0.13436 0.13000 RFO step: Lambda0=2.815032466D-05 Lambda=-4.58015060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.03616239 RMS(Int)= 0.00107204 Iteration 2 RMS(Cart)= 0.00130029 RMS(Int)= 0.00036951 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00036951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 0.00177 0.00000 -0.01196 -0.01184 2.62449 R2 2.63760 0.00005 0.00000 0.00590 0.00566 2.64326 R3 2.08082 0.00020 0.00000 -0.00008 -0.00008 2.08075 R4 4.00071 0.00090 0.00000 0.10053 0.09973 4.10045 R5 2.07899 0.00016 0.00000 0.00325 0.00318 2.08216 R6 2.81892 0.00529 0.00000 0.00705 0.00717 2.82610 R7 4.40171 0.00199 0.00000 0.10835 0.10899 4.51070 R8 2.59736 0.02010 0.00000 0.04888 0.04852 2.64588 R9 4.13931 0.00004 0.00000 -0.08497 -0.08565 4.05366 R10 2.08897 -0.00231 0.00000 -0.00662 -0.00635 2.08262 R11 2.81954 0.00207 0.00000 0.00241 0.00246 2.82201 R12 4.62542 -0.00031 0.00000 -0.11589 -0.11585 4.50957 R13 2.08055 0.00041 0.00000 -0.00230 -0.00230 2.07825 R14 2.68613 -0.00856 0.00000 -0.01388 -0.01382 2.67231 R15 4.79023 0.00174 0.00000 0.09339 0.09373 4.88396 R16 2.82322 -0.00180 0.00000 -0.00550 -0.00552 2.81770 R17 2.06727 0.00039 0.00000 -0.00065 -0.00097 2.06630 R18 4.87092 -0.00002 0.00000 -0.08972 -0.08938 4.78154 R19 2.80445 -0.00063 0.00000 0.00448 0.00453 2.80898 R20 2.05704 0.00259 0.00000 0.00564 0.00548 2.06252 R21 2.11685 -0.00015 0.00000 -0.00117 -0.00117 2.11567 R22 2.13123 -0.00030 0.00000 -0.00056 -0.00056 2.13067 R23 2.88399 -0.00264 0.00000 -0.01203 -0.01172 2.87227 R24 2.12449 -0.00014 0.00000 0.00039 0.00039 2.12488 R25 2.12362 -0.00014 0.00000 -0.00005 -0.00005 2.12357 R26 2.30652 -0.00085 0.00000 -0.00056 -0.00056 2.30596 R27 2.65925 -0.00129 0.00000 0.00453 0.00448 2.66372 R28 2.30730 -0.00020 0.00000 -0.00022 -0.00022 2.30708 R29 2.66739 -0.00133 0.00000 -0.00514 -0.00515 2.66224 A1 2.07497 -0.00100 0.00000 -0.00858 -0.00860 2.06638 A2 2.09640 0.00056 0.00000 0.00673 0.00668 2.10308 A3 2.09409 0.00056 0.00000 0.00541 0.00524 2.09934 A4 1.69806 -0.00018 0.00000 -0.02696 -0.02684 1.67122 A5 2.07482 -0.00034 0.00000 0.01580 0.01549 2.09031 A6 2.10417 0.00253 0.00000 0.01883 0.01885 2.12303 A7 2.16767 -0.00066 0.00000 -0.03868 -0.03855 2.12912 A8 1.61631 0.00032 0.00000 0.00452 0.00404 1.62035 A9 2.04162 -0.00241 0.00000 -0.02631 -0.02621 2.01541 A10 1.37787 -0.00020 0.00000 0.00719 0.00737 1.38524 A11 1.47721 0.00030 0.00000 -0.00084 -0.00065 1.47656 A12 1.73266 -0.00270 0.00000 -0.03086 -0.03093 1.70173 A13 2.10764 0.00013 0.00000 0.00570 0.00467 2.11230 A14 2.05620 0.00018 0.00000 -0.01050 -0.01041 2.04579 A15 2.18886 -0.00195 0.00000 -0.01333 -0.01390 2.17496 A16 1.62587 0.00210 0.00000 0.07112 0.07086 1.69674 A17 2.04992 -0.00030 0.00000 -0.00816 -0.00774 2.04218 A18 1.49698 -0.00004 0.00000 -0.03096 -0.03068 1.46630 A19 1.35498 0.00198 0.00000 0.07802 0.07817 1.43315 A20 2.05887 -0.00281 0.00000 -0.00711 -0.00741 2.05146 A21 2.09919 0.00088 0.00000 0.00691 0.00702 2.10620 A22 2.11579 0.00185 0.00000 0.00021 0.00036 2.11615 A23 1.84358 0.00130 0.00000 -0.02522 -0.02586 1.81771 A24 1.87908 -0.00218 0.00000 -0.01709 -0.01736 1.86172 A25 2.28016 0.00085 0.00000 -0.03293 -0.03360 2.24657 A26 1.85839 0.00109 0.00000 -0.00011 -0.00001 1.85838 A27 2.20325 -0.00125 0.00000 0.01377 0.01377 2.21703 A28 1.74205 -0.00097 0.00000 -0.00743 -0.00773 1.73432 A29 1.20783 -0.00009 0.00000 0.01337 0.01373 1.22156 A30 2.08067 0.00014 0.00000 0.00366 0.00305 2.08373 A31 1.88587 0.00148 0.00000 0.03422 0.03386 1.91973 A32 1.65369 -0.00030 0.00000 0.00495 0.00462 1.65831 A33 2.31258 0.00103 0.00000 0.04728 0.04649 2.35906 A34 1.87065 0.00043 0.00000 0.00372 0.00355 1.87420 A35 2.18994 0.00005 0.00000 -0.00130 -0.00117 2.18876 A36 1.42015 0.00008 0.00000 0.01510 0.01475 1.43491 A37 1.38895 -0.00089 0.00000 -0.04374 -0.04326 1.34568 A38 2.13632 -0.00064 0.00000 -0.00861 -0.00867 2.12765 A39 1.93259 0.00140 0.00000 0.01231 0.01272 1.94531 A40 1.86790 -0.00021 0.00000 -0.00973 -0.00969 1.85821 A41 1.96991 -0.00115 0.00000 -0.01060 -0.01133 1.95858 A42 1.86388 -0.00024 0.00000 0.00305 0.00296 1.86684 A43 1.93792 -0.00123 0.00000 -0.00148 -0.00129 1.93663 A44 1.88651 0.00154 0.00000 0.00675 0.00693 1.89344 A45 1.96755 0.00160 0.00000 -0.00040 -0.00103 1.96652 A46 1.90353 0.00148 0.00000 0.01157 0.01160 1.91514 A47 1.90167 -0.00084 0.00000 0.00001 0.00035 1.90202 A48 1.91445 -0.00240 0.00000 -0.00805 -0.00778 1.90667 A49 1.91403 0.00032 0.00000 0.00547 0.00558 1.91961 A50 1.85942 -0.00025 0.00000 -0.00903 -0.00914 1.85028 A51 2.34868 -0.00013 0.00000 0.00143 0.00142 2.35010 A52 1.90417 0.00024 0.00000 0.00151 0.00145 1.90562 A53 2.03030 -0.00012 0.00000 -0.00305 -0.00305 2.02724 A54 2.35535 -0.00004 0.00000 -0.00226 -0.00230 2.35306 A55 1.90263 0.00016 0.00000 -0.00269 -0.00263 1.90001 A56 2.02518 -0.00012 0.00000 0.00497 0.00494 2.03012 A57 1.88887 -0.00194 0.00000 -0.00254 -0.00257 1.88630 D1 -1.13457 -0.00026 0.00000 -0.00893 -0.00786 -1.14243 D2 -2.95990 -0.00063 0.00000 0.00248 0.00331 -2.95659 D3 0.56541 0.00053 0.00000 -0.01623 -0.01618 0.54923 D4 -1.27882 -0.00158 0.00000 -0.00033 -0.00014 -1.27896 D5 1.80590 0.00045 0.00000 0.01166 0.01235 1.81824 D6 -0.01944 0.00007 0.00000 0.02307 0.02352 0.00408 D7 -2.77731 0.00124 0.00000 0.00436 0.00403 -2.77329 D8 1.66165 -0.00088 0.00000 0.02027 0.02007 1.68172 D9 -0.08356 0.00065 0.00000 0.00887 0.00897 -0.07459 D10 2.91343 0.00026 0.00000 0.00899 0.00869 2.92212 D11 -3.02430 -0.00006 0.00000 -0.01185 -0.01137 -3.03567 D12 -0.02730 -0.00045 0.00000 -0.01174 -0.01165 -0.03895 D13 1.18435 0.00352 0.00000 -0.01640 -0.01543 1.16892 D14 -0.79599 0.00264 0.00000 0.00312 0.00345 -0.79254 D15 -0.93207 0.00091 0.00000 -0.03281 -0.03181 -0.96389 D16 -2.91241 0.00003 0.00000 -0.01329 -0.01294 -2.92535 D17 -0.32655 -0.00206 0.00000 0.03575 0.03588 -0.29068 D18 -2.45748 -0.00112 0.00000 0.03806 0.03823 -2.41925 D19 1.80251 -0.00118 0.00000 0.04245 0.04255 1.84506 D20 1.41958 -0.00169 0.00000 0.00976 0.00955 1.42913 D21 -0.71135 -0.00076 0.00000 0.01207 0.01191 -0.69944 D22 -2.73455 -0.00081 0.00000 0.01647 0.01623 -2.71832 D23 -3.09146 -0.00133 0.00000 0.00868 0.00880 -3.08266 D24 1.06079 -0.00039 0.00000 0.01098 0.01116 1.07195 D25 -0.96240 -0.00045 0.00000 0.01538 0.01548 -0.94693 D26 1.88796 -0.00183 0.00000 -0.00533 -0.00523 1.88272 D27 -0.24297 -0.00089 0.00000 -0.00302 -0.00287 -0.24585 D28 -2.26617 -0.00095 0.00000 0.00137 0.00144 -2.26473 D29 1.11644 -0.00001 0.00000 0.04130 0.04060 1.15704 D30 -1.87911 0.00048 0.00000 0.04061 0.04031 -1.83880 D31 2.93899 -0.00093 0.00000 0.01653 0.01596 2.95495 D32 -0.05656 -0.00044 0.00000 0.01584 0.01567 -0.04089 D33 -0.60412 -0.00098 0.00000 -0.02118 -0.02140 -0.62552 D34 2.68352 -0.00049 0.00000 -0.02187 -0.02169 2.66183 D35 1.04474 0.00071 0.00000 0.06915 0.06884 1.11358 D36 -1.95081 0.00119 0.00000 0.06846 0.06855 -1.88226 D37 -0.78188 -0.00122 0.00000 -0.05601 -0.05576 -0.83765 D38 1.13458 -0.00056 0.00000 -0.04312 -0.04272 1.09186 D39 1.29238 -0.00099 0.00000 -0.05606 -0.05671 1.23567 D40 -3.07434 -0.00034 0.00000 -0.04318 -0.04366 -3.11801 D41 2.97768 -0.00133 0.00000 0.04395 0.04387 3.02154 D42 -1.28031 -0.00100 0.00000 0.04851 0.04848 -1.23183 D43 0.79290 0.00008 0.00000 0.04434 0.04432 0.83723 D44 1.19370 0.00057 0.00000 0.04179 0.04230 1.23600 D45 -3.06429 0.00090 0.00000 0.04635 0.04691 -3.01738 D46 -0.99107 0.00198 0.00000 0.04218 0.04276 -0.94831 D47 -0.55204 -0.00128 0.00000 0.01076 0.01096 -0.54108 D48 1.47316 -0.00096 0.00000 0.01532 0.01557 1.48873 D49 -2.73681 0.00013 0.00000 0.01115 0.01142 -2.72540 D50 0.81845 -0.00010 0.00000 0.02194 0.02133 0.83978 D51 2.84365 0.00023 0.00000 0.02649 0.02594 2.86959 D52 -1.36632 0.00131 0.00000 0.02232 0.02179 -1.34453 D53 -0.24003 0.00131 0.00000 0.04827 0.04822 -0.19181 D54 -0.36283 0.00182 0.00000 0.07076 0.07183 -0.29100 D55 -2.00394 0.00092 0.00000 0.02831 0.02837 -1.97557 D56 1.56745 0.00146 0.00000 0.04486 0.04495 1.61240 D57 -0.32607 -0.00053 0.00000 0.05613 0.05529 -0.27078 D58 -0.44888 -0.00003 0.00000 0.07862 0.07891 -0.36997 D59 -2.08999 -0.00093 0.00000 0.03618 0.03545 -2.05454 D60 1.48141 -0.00039 0.00000 0.05272 0.05202 1.53343 D61 1.75467 -0.00009 0.00000 0.01751 0.01739 1.77206 D62 1.63186 0.00041 0.00000 0.03999 0.04101 1.67287 D63 -0.00925 -0.00048 0.00000 -0.00245 -0.00245 -0.01170 D64 -2.72104 0.00005 0.00000 0.01409 0.01413 -2.70691 D65 -1.94588 0.00007 0.00000 0.04890 0.04892 -1.89697 D66 -2.06869 0.00057 0.00000 0.07139 0.07254 -1.99615 D67 2.57339 -0.00033 0.00000 0.02895 0.02907 2.60246 D68 -0.13840 0.00021 0.00000 0.04549 0.04565 -0.09275 D69 -1.17635 0.00047 0.00000 -0.05762 -0.05785 -1.23420 D70 1.97447 0.00107 0.00000 -0.04249 -0.04277 1.93170 D71 3.13645 -0.00054 0.00000 -0.02093 -0.02077 3.11568 D72 0.00409 0.00007 0.00000 -0.00580 -0.00570 -0.00161 D73 -0.74214 0.00051 0.00000 -0.06503 -0.06520 -0.80734 D74 2.40868 0.00111 0.00000 -0.04990 -0.05013 2.35855 D75 0.50702 -0.00012 0.00000 -0.05367 -0.05361 0.45341 D76 -2.62535 0.00048 0.00000 -0.03854 -0.03854 -2.66388 D77 1.23031 -0.00098 0.00000 -0.03360 -0.03342 1.19689 D78 -1.91808 -0.00081 0.00000 -0.02913 -0.02884 -1.94692 D79 -3.12326 0.00058 0.00000 0.00545 0.00525 -3.11801 D80 0.01153 0.00076 0.00000 0.00992 0.00983 0.02137 D81 0.85717 -0.00056 0.00000 -0.04865 -0.04829 0.80888 D82 -2.29122 -0.00038 0.00000 -0.04417 -0.04371 -2.33493 D83 -0.39528 0.00026 0.00000 -0.00840 -0.00851 -0.40379 D84 2.73951 0.00043 0.00000 -0.00393 -0.00393 2.73559 D85 -0.31173 0.00003 0.00000 -0.05475 -0.05440 -0.36613 D86 1.81303 0.00130 0.00000 -0.04597 -0.04582 1.76721 D87 -2.43380 -0.00021 0.00000 -0.05839 -0.05814 -2.49194 D88 -2.49361 0.00001 0.00000 -0.06183 -0.06160 -2.55520 D89 -0.36885 0.00129 0.00000 -0.05304 -0.05301 -0.42186 D90 1.66751 -0.00022 0.00000 -0.06546 -0.06534 1.60217 D91 1.75063 0.00008 0.00000 -0.06871 -0.06861 1.68202 D92 -2.40779 0.00135 0.00000 -0.05993 -0.06002 -2.46782 D93 -0.37144 -0.00015 0.00000 -0.07235 -0.07235 -0.44379 D94 0.00312 0.00041 0.00000 0.01206 0.01190 0.01502 D95 -3.13114 0.00089 0.00000 0.02406 0.02382 -3.10731 D96 -0.00895 -0.00070 0.00000 -0.01355 -0.01334 -0.02229 D97 3.12729 -0.00056 0.00000 -0.01005 -0.00974 3.11755 Item Value Threshold Converged? Maximum Force 0.020098 0.000450 NO RMS Force 0.001984 0.000300 NO Maximum Displacement 0.185359 0.001800 NO RMS Displacement 0.035995 0.001200 NO Predicted change in Energy=-2.217539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723517 -0.703808 1.276769 2 6 0 1.167933 -1.323805 0.116204 3 6 0 1.038336 1.381151 0.144606 4 6 0 0.608711 0.690207 1.284085 5 6 0 -0.545007 -0.770733 -1.095510 6 6 0 -0.446659 0.635167 -1.211772 7 1 0 0.817438 2.452833 0.013169 8 1 0 1.101971 -2.419597 0.021741 9 6 0 2.233344 0.842342 -0.570735 10 1 0 2.417928 1.389799 -1.529719 11 1 0 3.120780 1.039028 0.096376 12 6 0 2.132979 -0.655253 -0.810220 13 1 0 1.826286 -0.840400 -1.876062 14 1 0 3.143683 -1.131823 -0.691224 15 6 0 -1.757552 -1.043170 -0.271629 16 6 0 -1.598747 1.223036 -0.479217 17 8 0 -2.321681 -2.053335 0.116133 18 8 0 -2.003760 2.357453 -0.280344 19 8 0 -2.356696 0.180560 0.089523 20 1 0 -0.211440 -1.516472 -1.822297 21 1 0 0.056228 1.169211 -2.019944 22 1 0 0.309174 -1.299415 2.104997 23 1 0 0.073398 1.204858 2.095288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388818 0.000000 3 C 2.393315 2.708207 0.000000 4 C 1.398754 2.394352 1.400140 0.000000 5 C 2.690974 2.169862 2.945415 3.021239 0.000000 6 C 3.058595 2.864960 2.145103 2.710375 1.414123 7 H 3.401454 3.794266 1.102078 2.183036 3.671077 8 H 2.159226 1.101833 3.803266 3.392300 2.584480 9 C 2.843138 2.509816 1.493342 2.470411 3.255247 10 H 3.889807 3.411040 2.169496 3.417628 3.692617 11 H 3.190247 3.065450 2.110911 2.800503 4.258382 12 C 2.518823 1.495506 2.501375 2.918864 2.695614 13 H 3.342919 2.153191 3.104715 3.716420 2.497427 14 H 3.148555 2.142985 3.383213 3.694282 3.728305 15 C 2.944216 2.964394 3.723919 3.320247 1.491062 16 C 3.491293 3.807288 2.714474 2.875068 2.337799 17 O 3.527256 3.565056 4.804812 4.180710 2.503941 18 O 4.385654 4.875300 3.223058 3.471621 3.546549 19 O 3.417510 3.832341 3.601485 3.237338 2.364631 20 H 3.337481 2.386959 3.718449 3.897651 1.093440 21 H 3.849908 3.466142 2.386363 3.383975 2.231467 22 H 1.101085 2.166416 3.400036 2.173066 3.354456 23 H 2.176151 3.392480 2.183426 1.099763 3.803496 6 7 8 9 10 6 C 0.000000 7 H 2.530283 0.000000 8 H 3.640246 4.880739 0.000000 9 C 2.763379 2.222479 3.503039 0.000000 10 H 2.979332 2.464165 4.318596 1.119567 0.000000 11 H 3.821122 2.703914 4.005403 1.127504 1.805887 12 C 2.912209 3.474020 2.206365 1.519940 2.186576 13 H 2.790136 3.928403 2.572966 2.168224 2.333191 14 H 4.035316 4.330974 2.516996 2.177283 2.754700 15 C 2.327900 4.351289 3.187081 4.424010 4.993672 16 C 1.486450 2.755503 4.562194 3.852042 4.155122 17 O 3.536535 5.492743 3.444481 5.441046 6.085055 18 O 2.501677 2.838029 5.705877 4.509206 4.695595 19 O 2.355477 3.904380 4.327562 4.684267 5.184711 20 H 2.248914 4.492539 2.437449 3.620411 3.930087 21 H 1.091440 2.522037 4.259295 2.635693 2.422107 22 H 3.913419 4.325904 2.494653 3.930534 4.988975 23 H 3.395829 2.538949 4.300493 3.450285 4.321077 11 12 13 14 15 11 H 0.000000 12 C 2.160615 0.000000 13 H 3.016368 1.124437 0.000000 14 H 2.309422 1.123744 1.795634 0.000000 15 C 5.316869 3.946744 3.931821 4.919961 0.000000 16 C 4.758057 4.190861 4.235540 5.299146 2.281227 17 O 6.259671 4.759912 4.758748 5.601001 1.220260 18 O 5.304816 5.144879 5.238495 6.232177 3.409535 19 O 5.544344 4.654600 4.733204 5.708422 1.409581 20 H 4.616879 2.694865 2.147624 3.561478 2.240323 21 H 3.726558 3.017448 2.681854 4.073404 3.352764 22 H 4.172289 3.498528 4.284992 3.985145 3.159964 23 H 3.648244 4.017944 4.798680 4.759347 3.742767 16 17 18 19 20 16 C 0.000000 17 O 3.407591 0.000000 18 O 1.220856 4.439968 0.000000 19 O 1.408796 2.234328 2.236119 0.000000 20 H 3.351624 2.915279 4.538427 3.337228 0.000000 21 H 2.261787 4.538951 2.946469 3.354024 2.706215 22 H 4.084249 3.383102 4.940870 3.655042 3.967592 23 H 3.069931 4.502142 3.359566 3.313252 4.778519 21 22 23 21 H 0.000000 22 H 4.813858 0.000000 23 H 4.115422 2.515367 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 -0.909820 0.869848 1.376143 2 6 0 -1.360532 1.410761 0.179027 3 6 0 -1.253500 -1.286577 0.396514 4 6 0 -0.806720 -0.521193 1.480473 5 6 0 0.335514 0.758279 -1.006721 6 6 0 0.224147 -0.651360 -1.022825 7 1 0 -1.042979 -2.366818 0.338765 8 1 0 -1.286266 2.496555 0.007066 9 6 0 -2.450987 -0.788505 -0.343770 10 1 0 -2.649736 -1.400310 -1.260080 11 1 0 -3.333358 -0.929707 0.343797 12 6 0 -2.340375 0.687574 -0.688986 13 1 0 -2.042769 0.794536 -1.768036 14 1 0 -3.345782 1.180529 -0.594381 15 6 0 1.558468 1.076882 -0.215429 16 6 0 1.378475 -1.196767 -0.261518 17 8 0 2.134943 2.106616 0.094988 18 8 0 1.775859 -2.318046 0.012904 19 8 0 2.150829 -0.123850 0.225333 20 1 0 0.001027 1.454097 -1.781038 21 1 0 -0.291262 -1.236281 -1.786672 22 1 0 -0.482229 1.518396 2.156489 23 1 0 -0.267711 -0.982412 2.320845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619544 0.8552678 0.6504461 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7428454546 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.487459492343E-01 A.U. after 13 cycles Convg = 0.7341D-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 -0.002463935 0.004196441 0.003204439 2 6 0.001857856 -0.003038997 -0.005693690 3 6 0.000349734 -0.002208700 0.003465740 4 6 0.002637295 0.001001827 -0.002716046 5 6 -0.001222772 0.005155466 0.000834277 6 6 0.001260937 -0.003724064 0.000244426 7 1 0.000163556 -0.000287029 0.001302846 8 1 -0.000391681 -0.000581042 -0.000150681 9 6 0.000263424 -0.000089385 0.002727853 10 1 -0.001508022 -0.000850117 -0.000649891 11 1 0.000828890 0.001032938 -0.001261270 12 6 -0.001734847 -0.000750962 -0.000705433 13 1 0.001276805 -0.001016659 -0.000106951 14 1 0.000131820 0.000759975 0.001819096 15 6 0.001051497 0.000234018 0.000248114 16 6 -0.001052399 -0.001466540 -0.000931314 17 8 0.000148396 0.000039457 0.000425287 18 8 -0.000113024 0.000059267 0.000058964 19 8 -0.000299072 -0.000502459 -0.000120140 20 1 0.000148754 0.000894002 -0.000256882 21 1 -0.000994661 0.000886610 -0.001300619 22 1 0.000094905 0.000258679 0.000027320 23 1 -0.000433457 -0.000002726 -0.000465448 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693690 RMS 0.001675520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004131750 RMS 0.000677147 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04856 -0.00123 0.00132 0.00496 0.00615 Eigenvalues --- 0.00690 0.00918 0.01108 0.01262 0.01383 Eigenvalues --- 0.01565 0.01685 0.02052 0.02069 0.02349 Eigenvalues --- 0.02562 0.02577 0.02985 0.03048 0.03253 Eigenvalues --- 0.03371 0.03667 0.04544 0.04980 0.05276 Eigenvalues --- 0.05414 0.05842 0.06046 0.06649 0.06683 Eigenvalues --- 0.07294 0.09107 0.09797 0.10001 0.10171 Eigenvalues --- 0.12399 0.14344 0.15372 0.16498 0.20975 Eigenvalues --- 0.23576 0.24395 0.25595 0.25933 0.28053 Eigenvalues --- 0.28681 0.30761 0.31728 0.32290 0.32376 Eigenvalues --- 0.32949 0.33617 0.36068 0.36537 0.37143 Eigenvalues --- 0.38090 0.39468 0.41137 0.44535 0.56870 Eigenvalues --- 0.68837 1.18791 1.19524 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 -0.43698 -0.43304 -0.25076 -0.21862 -0.19550 R7 D67 D64 D84 D76 1 -0.19513 -0.14684 0.14190 -0.13359 0.13260 RFO step: Lambda0=3.252041035D-06 Lambda=-2.49929492D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.07851770 RMS(Int)= 0.00571195 Iteration 2 RMS(Cart)= 0.00560827 RMS(Int)= 0.00176235 Iteration 3 RMS(Cart)= 0.00002687 RMS(Int)= 0.00176218 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00176218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62449 0.00413 0.00000 0.01871 0.01999 2.64447 R2 2.64326 -0.00175 0.00000 -0.00890 -0.00678 2.63648 R3 2.08075 -0.00016 0.00000 -0.00133 -0.00133 2.07942 R4 4.10045 -0.00037 0.00000 0.00956 0.00662 4.10707 R5 2.08216 0.00036 0.00000 0.00032 0.00251 2.08468 R6 2.82610 -0.00175 0.00000 -0.01819 -0.01923 2.80686 R7 4.51070 -0.00041 0.00000 0.03611 0.03698 4.54768 R8 2.64588 -0.00403 0.00000 -0.02816 -0.02743 2.61845 R9 4.05366 0.00096 0.00000 -0.01334 -0.01633 4.03733 R10 2.08262 -0.00074 0.00000 -0.00375 -0.00112 2.08150 R11 2.82201 -0.00035 0.00000 0.00516 0.00490 2.82691 R12 4.50957 0.00094 0.00000 -0.01446 -0.01416 4.49541 R13 2.07825 -0.00013 0.00000 0.00106 0.00106 2.07931 R14 2.67231 -0.00322 0.00000 -0.00737 -0.00790 2.66441 R15 4.88396 0.00006 0.00000 0.03245 0.03225 4.91621 R16 2.81770 -0.00044 0.00000 -0.00683 -0.00717 2.81053 R17 2.06630 0.00039 0.00000 -0.00064 0.00166 2.06796 R18 4.78154 0.00066 0.00000 -0.01376 -0.01416 4.76738 R19 2.80898 0.00039 0.00000 0.01080 0.01115 2.82014 R20 2.06252 0.00037 0.00000 0.00102 0.00362 2.06614 R21 2.11567 -0.00011 0.00000 0.00055 0.00055 2.11623 R22 2.13067 0.00009 0.00000 -0.00003 -0.00003 2.13064 R23 2.87227 0.00011 0.00000 0.00891 0.00745 2.87972 R24 2.12488 -0.00008 0.00000 -0.00080 -0.00080 2.12408 R25 2.12357 -0.00001 0.00000 0.00163 0.00163 2.12520 R26 2.30596 0.00003 0.00000 0.00043 0.00043 2.30639 R27 2.66372 -0.00109 0.00000 -0.00046 -0.00071 2.66301 R28 2.30708 0.00010 0.00000 -0.00009 -0.00009 2.30699 R29 2.66224 -0.00042 0.00000 -0.00263 -0.00243 2.65981 A1 2.06638 -0.00054 0.00000 0.00804 0.00674 2.07311 A2 2.10308 0.00051 0.00000 -0.00380 -0.00318 2.09990 A3 2.09934 0.00004 0.00000 -0.00261 -0.00222 2.09712 A4 1.67122 -0.00075 0.00000 0.00455 0.00463 1.67585 A5 2.09031 0.00041 0.00000 -0.01544 -0.01383 2.07648 A6 2.12303 -0.00067 0.00000 -0.00923 -0.00872 2.11430 A7 2.12912 -0.00042 0.00000 0.02007 0.01507 2.14418 A8 1.62035 0.00057 0.00000 -0.01448 -0.01624 1.60412 A9 2.01541 0.00028 0.00000 0.02347 0.02167 2.03708 A10 1.38524 0.00037 0.00000 0.06513 0.06684 1.45208 A11 1.47656 0.00016 0.00000 -0.06955 -0.06892 1.40764 A12 1.70173 0.00008 0.00000 -0.02326 -0.02299 1.67874 A13 2.11230 -0.00085 0.00000 -0.00805 -0.00823 2.10408 A14 2.04579 0.00048 0.00000 0.00866 0.00950 2.05529 A15 2.17496 0.00011 0.00000 -0.01492 -0.02017 2.15479 A16 1.69674 -0.00012 0.00000 0.02726 0.02532 1.72206 A17 2.04218 0.00034 0.00000 -0.00190 -0.00217 2.04002 A18 1.46630 -0.00004 0.00000 -0.05531 -0.05352 1.41279 A19 1.43315 0.00017 0.00000 0.07756 0.07738 1.51054 A20 2.05146 0.00078 0.00000 0.00466 0.00328 2.05475 A21 2.10620 -0.00022 0.00000 -0.00299 -0.00260 2.10360 A22 2.11615 -0.00061 0.00000 -0.00296 -0.00224 2.11391 A23 1.81771 0.00023 0.00000 0.03989 0.03626 1.85398 A24 1.86172 -0.00039 0.00000 -0.08593 -0.08408 1.77763 A25 2.24657 0.00033 0.00000 0.04677 0.03829 2.28486 A26 1.85838 0.00059 0.00000 0.01240 0.01367 1.87205 A27 2.21703 -0.00060 0.00000 -0.02026 -0.01837 2.19866 A28 1.73432 -0.00081 0.00000 -0.13250 -0.12915 1.60517 A29 1.22156 0.00018 0.00000 0.06489 0.06694 1.28850 A30 2.08373 0.00011 0.00000 0.01920 0.01656 2.10029 A31 1.91973 0.00022 0.00000 -0.01349 -0.01774 1.90200 A32 1.65831 0.00027 0.00000 0.07540 0.07801 1.73632 A33 2.35906 -0.00004 0.00000 -0.00111 -0.00941 2.34965 A34 1.87420 -0.00041 0.00000 -0.01278 -0.01385 1.86035 A35 2.18876 0.00047 0.00000 0.01174 0.01426 2.20302 A36 1.43491 0.00041 0.00000 0.11186 0.11437 1.54928 A37 1.34568 -0.00008 0.00000 -0.05475 -0.05256 1.29312 A38 2.12765 -0.00027 0.00000 -0.02547 -0.02793 2.09972 A39 1.94531 0.00014 0.00000 -0.00570 -0.00505 1.94026 A40 1.85821 -0.00005 0.00000 0.00042 0.00072 1.85894 A41 1.95858 0.00017 0.00000 0.01545 0.01394 1.97252 A42 1.86684 -0.00001 0.00000 -0.00048 -0.00077 1.86607 A43 1.93663 -0.00065 0.00000 -0.00656 -0.00729 1.92933 A44 1.89344 0.00043 0.00000 -0.00357 -0.00188 1.89156 A45 1.96652 -0.00023 0.00000 0.00176 0.00165 1.96817 A46 1.91514 -0.00020 0.00000 -0.00122 -0.00125 1.91388 A47 1.90202 0.00024 0.00000 -0.00199 -0.00193 1.90009 A48 1.90667 0.00041 0.00000 0.00715 0.00611 1.91278 A49 1.91961 -0.00024 0.00000 -0.00825 -0.00714 1.91247 A50 1.85028 0.00005 0.00000 0.00257 0.00257 1.85285 A51 2.35010 -0.00004 0.00000 0.00343 0.00368 2.35378 A52 1.90562 0.00035 0.00000 -0.00265 -0.00322 1.90240 A53 2.02724 -0.00031 0.00000 -0.00086 -0.00054 2.02670 A54 2.35306 -0.00010 0.00000 -0.00491 -0.00513 2.34793 A55 1.90001 0.00042 0.00000 0.00568 0.00610 1.90611 A56 2.03012 -0.00032 0.00000 -0.00077 -0.00098 2.02914 A57 1.88630 -0.00096 0.00000 -0.00281 -0.00286 1.88344 D1 -1.14243 -0.00031 0.00000 0.01996 0.02258 -1.11985 D2 -2.95659 -0.00008 0.00000 0.00486 0.00629 -2.95030 D3 0.54923 -0.00022 0.00000 0.00401 0.00475 0.55398 D4 -1.27896 0.00042 0.00000 0.09454 0.09714 -1.18182 D5 1.81824 -0.00021 0.00000 0.02987 0.03092 1.84916 D6 0.00408 0.00002 0.00000 0.01477 0.01463 0.01871 D7 -2.77329 -0.00012 0.00000 0.01392 0.01308 -2.76020 D8 1.68172 0.00052 0.00000 0.10445 0.10547 1.78719 D9 -0.07459 0.00042 0.00000 0.01184 0.01161 -0.06298 D10 2.92212 -0.00003 0.00000 0.00163 -0.00004 2.92208 D11 -3.03567 0.00027 0.00000 0.00208 0.00339 -3.03228 D12 -0.03895 -0.00018 0.00000 -0.00813 -0.00826 -0.04721 D13 1.16892 -0.00076 0.00000 -0.13148 -0.13202 1.03690 D14 -0.79254 -0.00137 0.00000 -0.12836 -0.12771 -0.92025 D15 -0.96389 -0.00008 0.00000 -0.12051 -0.12133 -1.08521 D16 -2.92535 -0.00069 0.00000 -0.11739 -0.11701 -3.04236 D17 -0.29068 0.00009 0.00000 -0.04133 -0.04186 -0.33254 D18 -2.41925 -0.00012 0.00000 -0.05082 -0.04993 -2.46918 D19 1.84506 -0.00021 0.00000 -0.05210 -0.05122 1.79384 D20 1.42913 -0.00053 0.00000 -0.04640 -0.04767 1.38146 D21 -0.69944 -0.00075 0.00000 -0.05588 -0.05573 -0.75517 D22 -2.71832 -0.00083 0.00000 -0.05716 -0.05702 -2.77535 D23 -3.08266 -0.00008 0.00000 -0.03485 -0.03659 -3.11926 D24 1.07195 -0.00029 0.00000 -0.04433 -0.04466 1.02729 D25 -0.94693 -0.00038 0.00000 -0.04561 -0.04595 -0.99288 D26 1.88272 -0.00051 0.00000 -0.06730 -0.07061 1.81211 D27 -0.24585 -0.00073 0.00000 -0.07679 -0.07868 -0.32452 D28 -2.26473 -0.00081 0.00000 -0.07807 -0.07997 -2.34470 D29 1.15704 -0.00037 0.00000 0.03580 0.03323 1.19027 D30 -1.83880 0.00005 0.00000 0.04606 0.04498 -1.79382 D31 2.95495 -0.00043 0.00000 0.01873 0.01726 2.97221 D32 -0.04089 -0.00001 0.00000 0.02899 0.02902 -0.01188 D33 -0.62552 -0.00039 0.00000 0.01519 0.01464 -0.61087 D34 2.66183 0.00003 0.00000 0.02546 0.02640 2.68822 D35 1.11358 0.00029 0.00000 0.11895 0.11587 1.22945 D36 -1.88226 0.00072 0.00000 0.12922 0.12762 -1.75464 D37 -0.83765 -0.00066 0.00000 -0.14075 -0.13861 -0.97625 D38 1.09186 -0.00094 0.00000 -0.12599 -0.12523 0.96663 D39 1.23567 -0.00017 0.00000 -0.13087 -0.12856 1.10711 D40 -3.11801 -0.00045 0.00000 -0.11611 -0.11518 3.05000 D41 3.02154 -0.00026 0.00000 -0.05484 -0.05554 2.96600 D42 -1.23183 -0.00023 0.00000 -0.05816 -0.05867 -1.29051 D43 0.83723 0.00036 0.00000 -0.05360 -0.05262 0.78461 D44 1.23600 -0.00040 0.00000 -0.04528 -0.04561 1.19039 D45 -3.01738 -0.00036 0.00000 -0.04860 -0.04874 -3.06611 D46 -0.94831 0.00023 0.00000 -0.04404 -0.04268 -0.99100 D47 -0.54108 -0.00053 0.00000 -0.05995 -0.05976 -0.60084 D48 1.48873 -0.00049 0.00000 -0.06326 -0.06289 1.42584 D49 -2.72540 0.00009 0.00000 -0.05871 -0.05684 -2.78223 D50 0.83978 -0.00057 0.00000 -0.08065 -0.07867 0.76111 D51 2.86959 -0.00053 0.00000 -0.08396 -0.08180 2.78779 D52 -1.34453 0.00005 0.00000 -0.07940 -0.07575 -1.42028 D53 -0.19181 -0.00020 0.00000 0.14139 0.14149 -0.05032 D54 -0.29100 -0.00026 0.00000 0.21863 0.21807 -0.07293 D55 -1.97557 -0.00042 0.00000 0.06671 0.06622 -1.90935 D56 1.61240 0.00017 0.00000 0.13454 0.13357 1.74597 D57 -0.27078 0.00003 0.00000 0.21588 0.21783 -0.05295 D58 -0.36997 -0.00002 0.00000 0.29311 0.29441 -0.07556 D59 -2.05454 -0.00018 0.00000 0.14120 0.14256 -1.91198 D60 1.53343 0.00041 0.00000 0.20903 0.20991 1.74334 D61 1.77206 -0.00030 0.00000 0.06740 0.06823 1.84029 D62 1.67287 -0.00035 0.00000 0.14464 0.14480 1.81767 D63 -0.01170 -0.00051 0.00000 -0.00728 -0.00704 -0.01874 D64 -2.70691 0.00008 0.00000 0.06055 0.06030 -2.64661 D65 -1.89697 0.00000 0.00000 0.09755 0.09879 -1.79818 D66 -1.99615 -0.00005 0.00000 0.17478 0.17536 -1.82079 D67 2.60246 -0.00021 0.00000 0.02287 0.02352 2.62598 D68 -0.09275 0.00038 0.00000 0.09070 0.09086 -0.00189 D69 -1.23420 0.00042 0.00000 0.01327 0.01156 -1.22264 D70 1.93170 0.00076 0.00000 0.01777 0.01549 1.94719 D71 3.11568 0.00006 0.00000 -0.00018 0.00135 3.11703 D72 -0.00161 0.00041 0.00000 0.00432 0.00527 0.00366 D73 -0.80734 0.00029 0.00000 -0.01650 -0.01698 -0.82432 D74 2.35855 0.00063 0.00000 -0.01200 -0.01305 2.34550 D75 0.45341 0.00007 0.00000 -0.01352 -0.01459 0.43881 D76 -2.66388 0.00041 0.00000 -0.00902 -0.01066 -2.67455 D77 1.19689 -0.00008 0.00000 -0.00170 -0.00018 1.19671 D78 -1.94692 0.00023 0.00000 -0.00296 -0.00051 -1.94743 D79 -3.11801 0.00016 0.00000 0.00932 0.00706 -3.11095 D80 0.02137 0.00047 0.00000 0.00806 0.00674 0.02811 D81 0.80888 0.00013 0.00000 -0.02222 -0.02100 0.78789 D82 -2.33493 0.00044 0.00000 -0.02347 -0.02132 -2.35625 D83 -0.40379 -0.00017 0.00000 -0.04421 -0.04264 -0.44643 D84 2.73559 0.00014 0.00000 -0.04546 -0.04297 2.69262 D85 -0.36613 0.00053 0.00000 0.06654 0.06663 -0.29950 D86 1.76721 0.00040 0.00000 0.07127 0.07054 1.83776 D87 -2.49194 0.00056 0.00000 0.07380 0.07307 -2.41887 D88 -2.55520 0.00072 0.00000 0.06738 0.06840 -2.48680 D89 -0.42186 0.00059 0.00000 0.07211 0.07231 -0.34955 D90 1.60217 0.00075 0.00000 0.07465 0.07484 1.67702 D91 1.68202 0.00084 0.00000 0.07387 0.07459 1.75661 D92 -2.46782 0.00072 0.00000 0.07861 0.07850 -2.38932 D93 -0.44379 0.00087 0.00000 0.08114 0.08103 -0.36275 D94 0.01502 -0.00012 0.00000 0.00076 -0.00097 0.01405 D95 -3.10731 0.00015 0.00000 0.00425 0.00206 -3.10525 D96 -0.02229 -0.00020 0.00000 -0.00540 -0.00355 -0.02584 D97 3.11755 0.00004 0.00000 -0.00640 -0.00382 3.11373 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.302541 0.001800 NO RMS Displacement 0.080925 0.001200 NO Predicted change in Energy=-2.022017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688718 -0.647209 1.280755 2 6 0 1.127947 -1.322755 0.136630 3 6 0 1.084619 1.391553 0.117961 4 6 0 0.629501 0.746493 1.256697 5 6 0 -0.514930 -0.697984 -1.141704 6 6 0 -0.476918 0.711128 -1.171649 7 1 0 0.915437 2.471267 -0.019385 8 1 0 1.005466 -2.417763 0.082553 9 6 0 2.250013 0.792291 -0.603542 10 1 0 2.410935 1.288702 -1.594383 11 1 0 3.161297 1.009183 0.023948 12 6 0 2.132646 -0.717403 -0.774593 13 1 0 1.868833 -0.956590 -1.840709 14 1 0 3.131890 -1.197010 -0.584252 15 6 0 -1.698729 -1.090381 -0.331389 16 6 0 -1.660447 1.185884 -0.396421 17 8 0 -2.206520 -2.151764 -0.007034 18 8 0 -2.123990 2.282884 -0.127923 19 8 0 -2.358556 0.073773 0.110463 20 1 0 -0.128122 -1.368062 -1.915591 21 1 0 -0.055518 1.329309 -1.968958 22 1 0 0.244798 -1.204970 2.119016 23 1 0 0.101794 1.297258 2.049725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399394 0.000000 3 C 2.380205 2.714718 0.000000 4 C 1.395167 2.405158 1.385624 0.000000 5 C 2.705485 2.173366 2.917444 3.024660 0.000000 6 C 3.036128 2.902390 2.136463 2.668761 1.409943 7 H 3.386246 3.803170 1.101485 2.164484 3.653725 8 H 2.161221 1.103163 3.810303 3.395950 2.601548 9 C 2.839081 2.506054 1.495936 2.467518 3.186761 10 H 3.870427 3.385583 2.168367 3.405313 3.565464 11 H 3.230611 3.095988 2.113679 2.828192 4.217560 12 C 2.512829 1.485328 2.518474 2.920373 2.672978 13 H 3.351406 2.143096 3.156764 3.745712 2.497561 14 H 3.122438 2.133371 3.374178 3.664457 3.722778 15 C 2.914671 2.874566 3.756187 3.364042 1.487267 16 C 3.419316 3.788476 2.800406 2.858274 2.327363 17 O 3.507775 3.438977 4.837594 4.247344 2.502484 18 O 4.298970 4.862685 3.339176 3.443746 3.535873 19 O 3.342944 3.755886 3.686741 3.270305 2.358493 20 H 3.376904 2.406527 3.636145 3.886998 1.094316 21 H 3.875711 3.587134 2.378869 3.348698 2.237258 22 H 1.100384 2.173403 3.383999 2.167901 3.386225 23 H 2.171808 3.402556 2.169458 1.100323 3.813995 6 7 8 9 10 6 C 0.000000 7 H 2.522788 0.000000 8 H 3.682451 4.890921 0.000000 9 C 2.786662 2.222901 3.510566 0.000000 10 H 2.975230 2.472973 4.304108 1.119859 0.000000 11 H 3.841211 2.680197 4.049074 1.127486 1.805594 12 C 3.001364 3.495648 2.212794 1.523880 2.184939 13 H 2.954907 3.997048 2.565028 2.175883 2.322905 14 H 4.124261 4.322961 2.540973 2.176097 2.778292 15 C 2.333301 4.429058 3.040717 4.383045 4.913709 16 C 1.492352 2.903368 4.508080 3.935672 4.245214 17 O 3.541752 5.578458 3.224226 5.374381 5.973054 18 O 2.504521 3.047193 5.651006 4.645425 4.868721 19 O 2.364444 4.060034 4.186308 4.718578 5.208705 20 H 2.235652 4.407388 2.525762 3.470465 3.688954 21 H 1.093355 2.459198 4.401696 2.732804 2.495064 22 H 3.875666 4.305489 2.489310 3.927119 4.969898 23 H 3.325013 2.514266 4.299741 3.451038 4.314132 11 12 13 14 15 11 H 0.000000 12 C 2.162612 0.000000 13 H 3.001945 1.124016 0.000000 14 H 2.288680 1.124607 1.797721 0.000000 15 C 5.306061 3.874916 3.876009 4.838407 0.000000 16 C 4.843258 4.260643 4.374012 5.355367 2.277516 17 O 6.229447 4.634102 4.625938 5.453747 1.220488 18 O 5.438717 5.247748 5.419452 6.319981 3.406048 19 O 5.599220 4.645448 4.768599 5.678250 1.409206 20 H 4.498154 2.614633 2.040281 3.525536 2.248023 21 H 3.797638 3.225461 2.990803 4.296425 3.352115 22 H 4.218738 3.489222 4.287028 3.955126 3.129683 23 H 3.680669 4.019950 4.830915 4.726594 3.822618 16 17 18 19 20 16 C 0.000000 17 O 3.404367 0.000000 18 O 1.220807 4.437063 0.000000 19 O 1.407508 2.233817 2.234283 0.000000 20 H 3.343433 2.928569 4.528648 3.340452 0.000000 21 H 2.251497 4.538042 2.928701 3.347289 2.698875 22 H 3.958986 3.380159 4.777553 3.528020 4.055087 23 H 3.016874 4.631881 3.266148 3.363179 4.783359 21 22 23 21 H 0.000000 22 H 4.819158 0.000000 23 H 4.021888 2.507268 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 -0.874496 0.709817 1.428999 2 6 0 -1.326508 1.373444 0.282880 3 6 0 -1.293013 -1.341036 0.295763 4 6 0 -0.820524 -0.684281 1.420655 5 6 0 0.297016 0.727597 -1.009627 6 6 0 0.253636 -0.681620 -1.022387 7 1 0 -1.129484 -2.422911 0.168975 8 1 0 -1.200893 2.467280 0.214230 9 6 0 -2.465772 -0.746029 -0.417277 10 1 0 -2.641602 -1.253487 -1.399954 11 1 0 -3.369395 -0.952148 0.224756 12 6 0 -2.345362 0.761102 -0.607723 13 1 0 -2.094900 0.986732 -1.679997 14 1 0 -3.340288 1.246599 -0.409847 15 6 0 1.492859 1.125152 -0.219769 16 6 0 1.445682 -1.151565 -0.257344 17 8 0 2.008660 2.188406 0.085245 18 8 0 1.908878 -2.247025 0.017952 19 8 0 2.154389 -0.036138 0.227048 20 1 0 -0.097677 1.389928 -1.786197 21 1 0 -0.180505 -1.307598 -1.806670 22 1 0 -0.417507 1.275779 2.254645 23 1 0 -0.284269 -1.227602 2.213084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642346 0.8564269 0.6495387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7951440525 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.493825828881E-01 A.U. after 16 cycles Convg = 0.3308D-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 0.001284961 -0.005480897 -0.003022223 2 6 -0.006628941 0.001721125 0.007263568 3 6 0.005487581 0.004668474 -0.010548867 4 6 -0.002907808 -0.005014513 0.009529579 5 6 0.001762431 -0.001781707 0.000326308 6 6 -0.001826050 0.001034761 -0.000207977 7 1 0.000600204 0.000621761 0.000045827 8 1 -0.000081842 0.000699683 -0.001303382 9 6 -0.000777789 -0.000077608 0.001090892 10 1 -0.001545738 -0.000571961 -0.000390643 11 1 0.000263288 0.000938783 -0.001098108 12 6 0.002652944 0.003201743 -0.002448436 13 1 0.002566245 -0.000392111 -0.000526296 14 1 0.000170612 0.000722250 0.001106075 15 6 -0.000943992 -0.000213051 -0.001201343 16 6 0.001416522 0.001180974 0.000586767 17 8 0.000442145 -0.000165532 0.000609343 18 8 -0.000052422 -0.000074085 -0.000185101 19 8 -0.000137053 0.000251016 -0.000240007 20 1 -0.001604669 -0.000117570 0.000579461 21 1 0.000278112 -0.000715054 -0.000397333 22 1 -0.000211189 -0.000386826 -0.000052608 23 1 -0.000207550 -0.000049655 0.000484505 ------------------------------------------------------------------- Cartesian Forces: Max 0.010548867 RMS 0.002669800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011489644 RMS 0.001177322 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04869 -0.00125 0.00231 0.00503 0.00618 Eigenvalues --- 0.00721 0.00918 0.01110 0.01260 0.01380 Eigenvalues --- 0.01568 0.01688 0.02057 0.02083 0.02359 Eigenvalues --- 0.02570 0.02581 0.03000 0.03044 0.03254 Eigenvalues --- 0.03372 0.03680 0.04573 0.05049 0.05339 Eigenvalues --- 0.05425 0.05887 0.06048 0.06651 0.06682 Eigenvalues --- 0.07334 0.09109 0.09828 0.10008 0.10173 Eigenvalues --- 0.12449 0.14378 0.15453 0.16505 0.21051 Eigenvalues --- 0.23621 0.24599 0.25767 0.26029 0.28144 Eigenvalues --- 0.28821 0.30774 0.31851 0.32290 0.32381 Eigenvalues --- 0.33011 0.33679 0.36081 0.36586 0.37168 Eigenvalues --- 0.38108 0.39561 0.41137 0.44641 0.56903 Eigenvalues --- 0.68958 1.18791 1.19527 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 -0.43653 -0.43435 -0.25156 -0.21837 -0.19713 R7 D67 D64 D76 D84 1 -0.19209 -0.14474 0.14390 0.13313 -0.13307 RFO step: Lambda0=2.300321361D-05 Lambda=-4.32745220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06529947 RMS(Int)= 0.00788421 Iteration 2 RMS(Cart)= 0.00708413 RMS(Int)= 0.00097704 Iteration 3 RMS(Cart)= 0.00007772 RMS(Int)= 0.00097376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64447 -0.00441 0.00000 -0.04251 -0.04244 2.60203 R2 2.63648 0.00113 0.00000 0.00761 0.00758 2.64406 R3 2.07942 0.00024 0.00000 0.00256 0.00256 2.08199 R4 4.10707 0.00024 0.00000 -0.00523 -0.00544 4.10163 R5 2.08468 -0.00068 0.00000 -0.00022 -0.00001 2.08467 R6 2.80686 0.00634 0.00000 0.03073 0.03086 2.83772 R7 4.54768 0.00054 0.00000 -0.00772 -0.00778 4.53990 R8 2.61845 0.01149 0.00000 0.05434 0.05425 2.67271 R9 4.03733 -0.00014 0.00000 0.06929 0.06898 4.10631 R10 2.08150 0.00046 0.00000 0.00020 0.00030 2.08181 R11 2.82691 -0.00219 0.00000 -0.02087 -0.02075 2.80616 R12 4.49541 0.00000 0.00000 0.07353 0.07387 4.56928 R13 2.07931 0.00042 0.00000 -0.00072 -0.00072 2.07859 R14 2.66441 0.00111 0.00000 0.00878 0.00802 2.67242 R15 4.91621 -0.00009 0.00000 -0.06814 -0.06799 4.84823 R16 2.81053 -0.00010 0.00000 0.00569 0.00562 2.81615 R17 2.06796 -0.00120 0.00000 -0.00767 -0.00791 2.06005 R18 4.76738 0.00005 0.00000 0.08357 0.08359 4.85096 R19 2.82014 -0.00071 0.00000 -0.01133 -0.01156 2.80857 R20 2.06614 0.00025 0.00000 -0.00169 -0.00206 2.06408 R21 2.11623 -0.00013 0.00000 0.00418 0.00418 2.12041 R22 2.13064 -0.00022 0.00000 -0.00127 -0.00127 2.12937 R23 2.87972 -0.00122 0.00000 -0.00847 -0.00821 2.87150 R24 2.12408 -0.00002 0.00000 -0.00319 -0.00319 2.12089 R25 2.12520 0.00003 0.00000 0.00165 0.00165 2.12685 R26 2.30639 0.00012 0.00000 0.00022 0.00022 2.30661 R27 2.66301 0.00074 0.00000 0.00023 0.00070 2.66371 R28 2.30699 -0.00009 0.00000 -0.00072 -0.00072 2.30627 R29 2.65981 0.00052 0.00000 0.00259 0.00296 2.66276 A1 2.07311 0.00038 0.00000 -0.00805 -0.00919 2.06393 A2 2.09990 -0.00056 0.00000 0.00596 0.00646 2.10636 A3 2.09712 0.00021 0.00000 0.00239 0.00310 2.10022 A4 1.67585 0.00108 0.00000 0.01617 0.01694 1.69279 A5 2.07648 -0.00023 0.00000 0.02838 0.02847 2.10495 A6 2.11430 0.00066 0.00000 -0.00484 -0.00726 2.10704 A7 2.14418 0.00059 0.00000 0.01409 0.01470 2.15889 A8 1.60412 -0.00061 0.00000 0.03972 0.03845 1.64257 A9 2.03708 -0.00062 0.00000 -0.03103 -0.02885 2.00823 A10 1.45208 -0.00060 0.00000 -0.04886 -0.04842 1.40366 A11 1.40764 0.00027 0.00000 0.04247 0.04200 1.44963 A12 1.67874 -0.00090 0.00000 -0.00375 -0.00293 1.67581 A13 2.10408 0.00073 0.00000 -0.00439 -0.00401 2.10006 A14 2.05529 -0.00033 0.00000 0.02479 0.02240 2.07769 A15 2.15479 -0.00078 0.00000 -0.01198 -0.01121 2.14358 A16 1.72206 0.00095 0.00000 -0.04239 -0.04300 1.67906 A17 2.04002 -0.00039 0.00000 -0.00606 -0.00466 2.03536 A18 1.41279 0.00021 0.00000 0.02257 0.02229 1.43508 A19 1.51054 0.00044 0.00000 -0.04690 -0.04657 1.46396 A20 2.05475 -0.00147 0.00000 0.00746 0.00607 2.06082 A21 2.10360 0.00034 0.00000 -0.00268 -0.00204 2.10156 A22 2.11391 0.00108 0.00000 -0.00789 -0.00728 2.10663 A23 1.85398 0.00031 0.00000 0.00636 0.00577 1.85974 A24 1.77763 -0.00060 0.00000 -0.01412 -0.01395 1.76368 A25 2.28486 0.00016 0.00000 0.01560 0.01473 2.29959 A26 1.87205 0.00010 0.00000 -0.01199 -0.01181 1.86024 A27 2.19866 0.00030 0.00000 0.01972 0.01976 2.21842 A28 1.60517 0.00023 0.00000 -0.00293 -0.00215 1.60302 A29 1.28850 -0.00033 0.00000 -0.01970 -0.01971 1.26878 A30 2.10029 -0.00054 0.00000 -0.00411 -0.00434 2.09594 A31 1.90200 -0.00010 0.00000 -0.01046 -0.01098 1.89102 A32 1.73632 -0.00005 0.00000 -0.01155 -0.01150 1.72482 A33 2.34965 0.00000 0.00000 -0.01948 -0.01982 2.32982 A34 1.86035 0.00026 0.00000 0.01254 0.01277 1.87312 A35 2.20302 -0.00053 0.00000 -0.01924 -0.01958 2.18344 A36 1.54928 -0.00024 0.00000 -0.00746 -0.00721 1.54207 A37 1.29312 0.00023 0.00000 0.01747 0.01737 1.31049 A38 2.09972 0.00037 0.00000 0.01437 0.01441 2.11413 A39 1.94026 -0.00015 0.00000 -0.01226 -0.01022 1.93004 A40 1.85894 -0.00013 0.00000 0.00774 0.00919 1.86812 A41 1.97252 0.00011 0.00000 0.01221 0.00599 1.97851 A42 1.86607 0.00007 0.00000 -0.00767 -0.00861 1.85747 A43 1.92933 -0.00017 0.00000 -0.01083 -0.00898 1.92035 A44 1.89156 0.00028 0.00000 0.01117 0.01296 1.90452 A45 1.96817 0.00045 0.00000 0.02354 0.01754 1.98571 A46 1.91388 0.00092 0.00000 0.00555 0.00711 1.92099 A47 1.90009 -0.00022 0.00000 -0.02371 -0.02183 1.87825 A48 1.91278 -0.00096 0.00000 0.00083 0.00211 1.91489 A49 1.91247 0.00002 0.00000 -0.00883 -0.00653 1.90594 A50 1.85285 -0.00025 0.00000 0.00109 0.00011 1.85296 A51 2.35378 0.00017 0.00000 -0.00242 -0.00234 2.35144 A52 1.90240 -0.00055 0.00000 0.00241 0.00193 1.90433 A53 2.02670 0.00039 0.00000 0.00063 0.00071 2.02741 A54 2.34793 0.00013 0.00000 0.00656 0.00684 2.35477 A55 1.90611 -0.00032 0.00000 -0.00550 -0.00614 1.89997 A56 2.02914 0.00019 0.00000 -0.00109 -0.00081 2.02833 A57 1.88344 0.00052 0.00000 0.00358 0.00364 1.88708 D1 -1.11985 0.00005 0.00000 -0.03886 -0.03898 -1.15882 D2 -2.95030 -0.00059 0.00000 -0.01264 -0.01389 -2.96419 D3 0.55398 0.00011 0.00000 0.01721 0.01556 0.56954 D4 -1.18182 -0.00119 0.00000 -0.04835 -0.04875 -1.23057 D5 1.84916 0.00028 0.00000 -0.03672 -0.03625 1.81291 D6 0.01871 -0.00037 0.00000 -0.01050 -0.01117 0.00754 D7 -2.76020 0.00034 0.00000 0.01936 0.01828 -2.74192 D8 1.78719 -0.00096 0.00000 -0.04621 -0.04603 1.74116 D9 -0.06298 0.00008 0.00000 0.05150 0.05128 -0.01171 D10 2.92208 -0.00016 0.00000 0.02863 0.02895 2.95103 D11 -3.03228 -0.00007 0.00000 0.04900 0.04822 -2.98406 D12 -0.04721 -0.00031 0.00000 0.02613 0.02589 -0.02132 D13 1.03690 0.00181 0.00000 -0.00528 -0.00499 1.03191 D14 -0.92025 0.00184 0.00000 0.01131 0.01155 -0.90870 D15 -1.08521 0.00112 0.00000 -0.00780 -0.00625 -1.09146 D16 -3.04236 0.00114 0.00000 0.00880 0.01029 -3.03208 D17 -0.33254 -0.00145 0.00000 -0.15972 -0.16009 -0.49263 D18 -2.46918 -0.00120 0.00000 -0.18104 -0.18060 -2.64978 D19 1.79384 -0.00128 0.00000 -0.17209 -0.17238 1.62145 D20 1.38146 -0.00047 0.00000 -0.11688 -0.11757 1.26389 D21 -0.75517 -0.00022 0.00000 -0.13819 -0.13808 -0.89326 D22 -2.77535 -0.00030 0.00000 -0.12924 -0.12987 -2.90521 D23 -3.11926 -0.00083 0.00000 -0.14218 -0.14336 3.02057 D24 1.02729 -0.00058 0.00000 -0.16349 -0.16387 0.86342 D25 -0.99288 -0.00066 0.00000 -0.15454 -0.15565 -1.14853 D26 1.81211 -0.00046 0.00000 -0.11795 -0.11796 1.69415 D27 -0.32452 -0.00021 0.00000 -0.13926 -0.13848 -0.46300 D28 -2.34470 -0.00028 0.00000 -0.13031 -0.13026 -2.47495 D29 1.19027 -0.00001 0.00000 -0.03834 -0.03825 1.15202 D30 -1.79382 0.00030 0.00000 -0.01584 -0.01636 -1.81017 D31 2.97221 -0.00044 0.00000 -0.02749 -0.02673 2.94548 D32 -0.01188 -0.00013 0.00000 -0.00499 -0.00484 -0.01671 D33 -0.61087 -0.00052 0.00000 0.00688 0.00826 -0.60261 D34 2.68822 -0.00020 0.00000 0.02939 0.03016 2.71838 D35 1.22945 -0.00075 0.00000 -0.04703 -0.04665 1.18280 D36 -1.75464 -0.00043 0.00000 -0.02453 -0.02475 -1.77939 D37 -0.97625 0.00071 0.00000 -0.00650 -0.00694 -0.98319 D38 0.96663 0.00094 0.00000 -0.00097 -0.00117 0.96546 D39 1.10711 0.00036 0.00000 0.00932 0.00696 1.11407 D40 3.05000 0.00059 0.00000 0.01485 0.01273 3.06273 D41 2.96600 -0.00080 0.00000 -0.16968 -0.17036 2.79564 D42 -1.29051 -0.00087 0.00000 -0.18073 -0.18067 -1.47118 D43 0.78461 -0.00054 0.00000 -0.15498 -0.15499 0.62962 D44 1.19039 -0.00021 0.00000 -0.14777 -0.14750 1.04289 D45 -3.06611 -0.00028 0.00000 -0.15882 -0.15782 3.05926 D46 -0.99100 0.00005 0.00000 -0.13307 -0.13213 -1.12313 D47 -0.60084 -0.00059 0.00000 -0.13652 -0.13681 -0.73765 D48 1.42584 -0.00065 0.00000 -0.14757 -0.14712 1.27872 D49 -2.78223 -0.00033 0.00000 -0.12183 -0.12144 -2.90367 D50 0.76111 -0.00005 0.00000 -0.13482 -0.13540 0.62571 D51 2.78779 -0.00011 0.00000 -0.14586 -0.14572 2.64207 D52 -1.42028 0.00021 0.00000 -0.12012 -0.12003 -1.54032 D53 -0.05032 0.00089 0.00000 0.03463 0.03449 -0.01584 D54 -0.07293 0.00079 0.00000 0.03771 0.03806 -0.03487 D55 -1.90935 0.00087 0.00000 0.04645 0.04647 -1.86287 D56 1.74597 0.00054 0.00000 0.02514 0.02524 1.77121 D57 -0.05295 -0.00014 0.00000 0.02339 0.02270 -0.03025 D58 -0.07556 -0.00025 0.00000 0.02648 0.02628 -0.04929 D59 -1.91198 -0.00016 0.00000 0.03521 0.03469 -1.87729 D60 1.74334 -0.00050 0.00000 0.01391 0.01345 1.75679 D61 1.84029 0.00038 0.00000 0.01654 0.01642 1.85671 D62 1.81767 0.00028 0.00000 0.01963 0.02000 1.83767 D63 -0.01874 0.00036 0.00000 0.02837 0.02841 0.00967 D64 -2.64661 0.00003 0.00000 0.00706 0.00718 -2.63943 D65 -1.79818 -0.00007 0.00000 0.02105 0.02086 -1.77732 D66 -1.82079 -0.00018 0.00000 0.02413 0.02443 -1.79636 D67 2.62598 -0.00009 0.00000 0.03287 0.03284 2.65882 D68 -0.00189 -0.00043 0.00000 0.01157 0.01161 0.00972 D69 -1.22264 0.00024 0.00000 0.01356 0.01345 -1.20918 D70 1.94719 -0.00018 0.00000 -0.01572 -0.01578 1.93141 D71 3.11703 0.00012 0.00000 0.01657 0.01674 3.13376 D72 0.00366 -0.00031 0.00000 -0.01271 -0.01249 -0.00883 D73 -0.82432 0.00043 0.00000 0.02824 0.02788 -0.79644 D74 2.34550 0.00001 0.00000 -0.00104 -0.00135 2.34416 D75 0.43881 0.00026 0.00000 0.00406 0.00425 0.44307 D76 -2.67455 -0.00016 0.00000 -0.02522 -0.02498 -2.69952 D77 1.19671 0.00008 0.00000 -0.00809 -0.00774 1.18896 D78 -1.94743 -0.00028 0.00000 -0.02340 -0.02294 -1.97037 D79 -3.11095 0.00003 0.00000 -0.02017 -0.02041 -3.13136 D80 0.02811 -0.00033 0.00000 -0.03548 -0.03561 -0.00751 D81 0.78789 0.00006 0.00000 0.00040 0.00045 0.78834 D82 -2.35625 -0.00030 0.00000 -0.01491 -0.01475 -2.37100 D83 -0.44643 0.00002 0.00000 -0.01228 -0.01224 -0.45867 D84 2.69262 -0.00033 0.00000 -0.02759 -0.02744 2.66518 D85 -0.29950 0.00012 0.00000 0.20274 0.20294 -0.09656 D86 1.83776 0.00092 0.00000 0.22668 0.22615 2.06390 D87 -2.41887 0.00008 0.00000 0.22343 0.22376 -2.19510 D88 -2.48680 0.00037 0.00000 0.21823 0.21896 -2.26785 D89 -0.34955 0.00117 0.00000 0.24217 0.24216 -0.10739 D90 1.67702 0.00033 0.00000 0.23891 0.23978 1.91679 D91 1.75661 0.00021 0.00000 0.22700 0.22686 1.98347 D92 -2.38932 0.00101 0.00000 0.25094 0.25006 -2.13926 D93 -0.36275 0.00017 0.00000 0.24768 0.24767 -0.11508 D94 0.01405 0.00010 0.00000 -0.00980 -0.00990 0.00415 D95 -3.10525 -0.00023 0.00000 -0.03285 -0.03298 -3.13823 D96 -0.02584 0.00013 0.00000 0.02770 0.02776 0.00191 D97 3.11373 -0.00015 0.00000 0.01554 0.01577 3.12950 Item Value Threshold Converged? Maximum Force 0.011490 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.406541 0.001800 NO RMS Displacement 0.068103 0.001200 NO Predicted change in Energy=-4.492362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657341 -0.681054 1.276056 2 6 0 1.095438 -1.323243 0.139565 3 6 0 1.112259 1.393598 0.131671 4 6 0 0.652517 0.718077 1.286076 5 6 0 -0.518627 -0.684627 -1.163501 6 6 0 -0.491839 0.729258 -1.174964 7 1 0 0.955576 2.478586 0.022711 8 1 0 0.961621 -2.412005 0.022747 9 6 0 2.219758 0.798643 -0.658625 10 1 0 2.235338 1.222790 -1.697327 11 1 0 3.183197 1.118326 -0.169443 12 6 0 2.170761 -0.718982 -0.716896 13 1 0 2.048549 -1.053256 -1.781294 14 1 0 3.157084 -1.134823 -0.369120 15 6 0 -1.708929 -1.080981 -0.359194 16 6 0 -1.650150 1.200318 -0.371655 17 8 0 -2.209709 -2.145337 -0.033248 18 8 0 -2.099590 2.293077 -0.066171 19 8 0 -2.361398 0.080102 0.102399 20 1 0 -0.127438 -1.356045 -1.928062 21 1 0 -0.072765 1.343051 -1.975386 22 1 0 0.172963 -1.244985 2.089192 23 1 0 0.148206 1.267345 2.094684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376934 0.000000 3 C 2.412623 2.716905 0.000000 4 C 1.399175 2.382783 1.414335 0.000000 5 C 2.708200 2.170488 2.942156 3.056074 0.000000 6 C 3.052391 2.908642 2.172965 2.714111 1.414185 7 H 3.412205 3.806195 1.101645 2.187997 3.685959 8 H 2.158601 1.103158 3.810141 3.389537 2.565571 9 C 2.893724 2.530534 1.484956 2.498920 3.154956 10 H 3.867260 3.340034 2.153071 3.414784 3.392276 11 H 3.421576 3.227302 2.110742 2.946707 4.235835 12 C 2.502746 1.501658 2.510675 2.895186 2.726435 13 H 3.379554 2.161253 3.243944 3.807268 2.666074 14 H 3.026751 2.131817 3.290139 3.527857 3.787423 15 C 2.904000 2.858658 3.784652 3.394105 1.490242 16 C 3.402797 3.764035 2.814534 2.878004 2.336746 17 O 3.475396 3.410235 4.856617 4.258179 2.504176 18 O 4.271732 4.829938 3.341284 3.447214 3.545462 19 O 3.327103 3.731016 3.713815 3.300271 2.362862 20 H 3.367174 2.402412 3.652381 3.903972 1.090131 21 H 3.898965 3.598172 2.417959 3.399083 2.229222 22 H 1.101740 2.158270 3.417058 2.174529 3.372285 23 H 2.173851 3.380959 2.190606 1.099941 3.856246 6 7 8 9 10 6 C 0.000000 7 H 2.567019 0.000000 8 H 3.662593 4.890595 0.000000 9 C 2.761192 2.210109 3.515031 0.000000 10 H 2.820272 2.484621 4.218145 1.122071 0.000000 11 H 3.829927 2.617160 4.175593 1.126815 1.801049 12 C 3.065398 3.499733 2.208035 1.519533 2.176210 13 H 3.162051 4.113750 2.506427 2.172379 2.285241 14 H 4.175982 4.249341 2.569983 2.168107 2.858687 15 C 2.328895 4.462730 3.008212 4.365458 4.759748 16 C 1.486233 2.929045 4.475017 3.901267 4.105475 17 O 3.538062 5.603822 3.183014 5.355212 5.819955 18 O 2.501962 3.062083 5.613975 4.608807 4.753712 19 O 2.355486 4.094069 4.154443 4.699197 5.067024 20 H 2.246872 4.436534 2.471185 3.429793 3.505187 21 H 1.092264 2.517800 4.377550 2.699241 2.327900 22 H 3.872249 4.329874 2.500822 3.989522 4.968000 23 H 3.374877 2.532197 4.300254 3.477315 4.328677 11 12 13 14 15 11 H 0.000000 12 C 2.168048 0.000000 13 H 2.932790 1.122327 0.000000 14 H 2.262130 1.125481 1.797147 0.000000 15 C 5.367108 3.912925 4.017683 4.866321 0.000000 16 C 4.838271 4.289786 4.554784 5.344380 2.282090 17 O 6.305036 4.657293 4.730863 5.471418 1.220604 18 O 5.412813 5.266102 5.598808 6.282905 3.409215 19 O 5.647508 4.674425 4.927519 5.670275 1.409574 20 H 4.491721 2.674788 2.201850 3.642434 2.244576 21 H 3.730043 3.296845 3.206234 4.376286 3.341413 22 H 4.443892 3.484538 4.305258 3.867868 3.092412 23 H 3.789413 3.992644 4.900990 4.571005 3.871060 16 17 18 19 20 16 C 0.000000 17 O 3.408963 0.000000 18 O 1.220426 4.439902 0.000000 19 O 1.409072 2.234723 2.234775 0.000000 20 H 3.357983 2.923894 4.546660 3.343033 0.000000 21 H 2.253989 4.528496 2.942052 3.339173 2.700065 22 H 3.919058 3.315496 4.725248 3.482268 4.030000 23 H 3.053098 4.662001 3.282378 3.417142 4.810472 21 22 23 21 H 0.000000 22 H 4.824843 0.000000 23 H 4.076767 2.512458 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 -0.839664 0.735984 1.427306 2 6 0 -1.290402 1.376215 0.294661 3 6 0 -1.323147 -1.340490 0.298038 4 6 0 -0.842838 -0.663100 1.442935 5 6 0 0.300911 0.722949 -1.028965 6 6 0 0.265731 -0.690788 -1.034302 7 1 0 -1.174373 -2.426805 0.191232 8 1 0 -1.151953 2.463699 0.171505 9 6 0 -2.438475 -0.742181 -0.478598 10 1 0 -2.471539 -1.170354 -1.515236 11 1 0 -3.396585 -1.054249 0.025734 12 6 0 -2.381494 0.774886 -0.543730 13 1 0 -2.272741 1.104203 -1.611129 14 1 0 -3.360249 1.197897 -0.183443 15 6 0 1.505003 1.115493 -0.243540 16 6 0 1.432775 -1.165452 -0.245891 17 8 0 2.016630 2.178174 0.070821 18 8 0 1.880217 -2.259612 0.057507 19 8 0 2.157310 -0.047561 0.213296 20 1 0 -0.097378 1.393611 -1.790519 21 1 0 -0.168437 -1.305285 -1.826093 22 1 0 -0.340307 1.300286 2.231070 23 1 0 -0.330094 -1.212105 2.246402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570022 0.8555483 0.6493902 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3131968416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.502824077631E-01 A.U. after 15 cycles Convg = 0.4470D-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 -0.004159456 0.010219682 0.011385043 2 6 0.011863193 -0.007003582 -0.018845141 3 6 -0.010368709 -0.011117766 0.019724614 4 6 0.005714288 0.010720095 -0.017269433 5 6 -0.003500362 0.008161938 0.003008372 6 6 0.003391450 -0.007002057 -0.002003144 7 1 -0.000565726 -0.000561999 0.001052960 8 1 -0.000481442 0.000121175 0.000399038 9 6 0.000844787 -0.000070240 -0.000440621 10 1 -0.000668466 0.000071310 -0.000127378 11 1 0.000458224 0.000056220 -0.000328128 12 6 -0.003786504 -0.004265243 0.003100007 13 1 -0.000509020 -0.000633570 0.000145495 14 1 -0.000286128 -0.000024039 0.000675151 15 6 0.001381969 0.000473974 0.001321272 16 6 -0.001224707 -0.001721463 -0.001175428 17 8 -0.000292520 0.000198281 -0.000467961 18 8 0.000034088 0.000476871 0.000322822 19 8 -0.000146746 -0.000478000 0.000449329 20 1 0.000933652 0.000111763 -0.001485548 21 1 0.000832714 0.001160352 0.000821594 22 1 -0.000074835 0.000746606 0.000276230 23 1 0.000610255 0.000359693 -0.000539145 ------------------------------------------------------------------- Cartesian Forces: Max 0.019724614 RMS 0.005490487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020820313 RMS 0.002215878 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04871 -0.00092 0.00209 0.00541 0.00635 Eigenvalues --- 0.00721 0.00918 0.01110 0.01260 0.01383 Eigenvalues --- 0.01572 0.01689 0.02057 0.02116 0.02354 Eigenvalues --- 0.02571 0.02582 0.03001 0.03050 0.03257 Eigenvalues --- 0.03373 0.03690 0.04554 0.05038 0.05358 Eigenvalues --- 0.05445 0.05872 0.06043 0.06646 0.06680 Eigenvalues --- 0.07366 0.09112 0.09870 0.09983 0.10168 Eigenvalues --- 0.12488 0.14439 0.15614 0.16506 0.21103 Eigenvalues --- 0.23689 0.24578 0.25801 0.26162 0.28239 Eigenvalues --- 0.29082 0.30782 0.32145 0.32292 0.32400 Eigenvalues --- 0.33105 0.33818 0.36106 0.36669 0.37169 Eigenvalues --- 0.38159 0.39753 0.41149 0.44781 0.56908 Eigenvalues --- 0.69031 1.18792 1.19525 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 -0.43709 -0.43465 -0.24803 -0.22072 -0.19921 R7 D67 D64 D84 D76 1 -0.19192 -0.14585 0.14357 -0.13435 0.13253 RFO step: Lambda0=2.084465645D-05 Lambda=-4.85497090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06314508 RMS(Int)= 0.00516053 Iteration 2 RMS(Cart)= 0.00495205 RMS(Int)= 0.00095310 Iteration 3 RMS(Cart)= 0.00003429 RMS(Int)= 0.00095242 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60203 0.01369 0.00000 0.08253 0.08242 2.68445 R2 2.64406 -0.00140 0.00000 0.00172 0.00187 2.64592 R3 2.08199 -0.00015 0.00000 -0.00497 -0.00497 2.07701 R4 4.10163 -0.00052 0.00000 0.05048 0.05099 4.15262 R5 2.08467 0.00017 0.00000 -0.01160 -0.01083 2.07384 R6 2.83772 -0.00868 0.00000 -0.04992 -0.04944 2.78828 R7 4.53990 -0.00072 0.00000 0.02926 0.02977 4.56967 R8 2.67271 -0.02082 0.00000 -0.09542 -0.09517 2.57753 R9 4.10631 0.00008 0.00000 -0.07312 -0.07283 4.03348 R10 2.08181 -0.00096 0.00000 0.00564 0.00611 2.08792 R11 2.80616 0.00271 0.00000 0.02624 0.02671 2.83287 R12 4.56928 0.00002 0.00000 -0.10216 -0.10150 4.46778 R13 2.07859 -0.00050 0.00000 0.00326 0.00326 2.08185 R14 2.67242 -0.00586 0.00000 -0.05119 -0.05312 2.61930 R15 4.84823 -0.00025 0.00000 0.01957 0.01826 4.86648 R16 2.81615 0.00009 0.00000 0.00280 0.00263 2.81878 R17 2.06005 0.00242 0.00000 0.01375 0.01305 2.07310 R18 4.85096 0.00022 0.00000 -0.05062 -0.05155 4.79941 R19 2.80857 0.00060 0.00000 0.00739 0.00721 2.81578 R20 2.06408 -0.00035 0.00000 0.00546 0.00444 2.06852 R21 2.12041 0.00014 0.00000 0.00144 0.00144 2.12184 R22 2.12937 0.00027 0.00000 -0.00262 -0.00262 2.12675 R23 2.87150 0.00092 0.00000 0.00707 0.00827 2.87977 R24 2.12089 0.00011 0.00000 0.00049 0.00049 2.12138 R25 2.12685 -0.00003 0.00000 0.00391 0.00391 2.13076 R26 2.30661 -0.00018 0.00000 -0.00049 -0.00049 2.30611 R27 2.66371 -0.00127 0.00000 0.00167 0.00215 2.66586 R28 2.30627 0.00050 0.00000 -0.00026 -0.00026 2.30601 R29 2.66276 -0.00089 0.00000 0.00067 0.00114 2.66390 A1 2.06393 -0.00203 0.00000 -0.00840 -0.00919 2.05474 A2 2.10636 0.00191 0.00000 0.00165 0.00193 2.10829 A3 2.10022 0.00005 0.00000 0.00278 0.00302 2.10324 A4 1.69279 -0.00246 0.00000 -0.02736 -0.02643 1.66636 A5 2.10495 0.00069 0.00000 -0.02385 -0.02378 2.08117 A6 2.10704 -0.00144 0.00000 -0.02296 -0.02500 2.08204 A7 2.15889 -0.00155 0.00000 -0.02653 -0.02591 2.13297 A8 1.64257 0.00184 0.00000 0.03707 0.03618 1.67875 A9 2.00823 0.00100 0.00000 0.04844 0.05032 2.05855 A10 1.40366 0.00077 0.00000 0.00523 0.00415 1.40781 A11 1.44963 0.00063 0.00000 0.03770 0.03809 1.48772 A12 1.67581 0.00184 0.00000 0.03337 0.03471 1.71052 A13 2.10006 -0.00180 0.00000 0.00063 0.00057 2.10064 A14 2.07769 0.00203 0.00000 0.04289 0.04128 2.11897 A15 2.14358 0.00167 0.00000 0.04495 0.04590 2.18949 A16 1.67906 -0.00192 0.00000 -0.04904 -0.05060 1.62846 A17 2.03536 -0.00037 0.00000 -0.04052 -0.03887 1.99649 A18 1.43508 -0.00012 0.00000 -0.01476 -0.01593 1.41914 A19 1.46396 -0.00143 0.00000 -0.05546 -0.05565 1.40831 A20 2.06082 0.00247 0.00000 0.00137 0.00084 2.06166 A21 2.10156 -0.00043 0.00000 -0.00178 -0.00174 2.09982 A22 2.10663 -0.00198 0.00000 0.00598 0.00594 2.11257 A23 1.85974 -0.00043 0.00000 0.00930 0.00912 1.86887 A24 1.76368 0.00085 0.00000 -0.00604 -0.00632 1.75737 A25 2.29959 -0.00033 0.00000 0.00610 0.00580 2.30539 A26 1.86024 0.00016 0.00000 0.00779 0.00828 1.86851 A27 2.21842 -0.00038 0.00000 -0.00031 -0.00078 2.21764 A28 1.60302 -0.00038 0.00000 -0.02443 -0.02408 1.57894 A29 1.26878 0.00042 0.00000 0.00678 0.00666 1.27545 A30 2.09594 0.00043 0.00000 -0.00350 -0.00355 2.09239 A31 1.89102 0.00091 0.00000 -0.00021 -0.00037 1.89065 A32 1.72482 -0.00096 0.00000 -0.00386 -0.00402 1.72080 A33 2.32982 0.00066 0.00000 0.00585 0.00591 2.33574 A34 1.87312 0.00030 0.00000 0.00683 0.00727 1.88039 A35 2.18344 0.00030 0.00000 0.02550 0.02480 2.20825 A36 1.54207 -0.00052 0.00000 -0.00066 -0.00052 1.54155 A37 1.31049 -0.00032 0.00000 -0.03666 -0.03672 1.27377 A38 2.11413 -0.00067 0.00000 -0.02042 -0.02058 2.09355 A39 1.93004 -0.00005 0.00000 -0.02438 -0.02297 1.90707 A40 1.86812 -0.00050 0.00000 0.01625 0.01788 1.88600 A41 1.97851 0.00084 0.00000 0.00753 0.00245 1.98096 A42 1.85747 0.00019 0.00000 -0.00269 -0.00340 1.85406 A43 1.92035 -0.00062 0.00000 0.00304 0.00521 1.92556 A44 1.90452 0.00011 0.00000 0.00028 0.00097 1.90549 A45 1.98571 -0.00174 0.00000 -0.00605 -0.01074 1.97497 A46 1.92099 -0.00069 0.00000 0.01166 0.01330 1.93429 A47 1.87825 0.00091 0.00000 -0.01613 -0.01498 1.86328 A48 1.91489 0.00152 0.00000 0.00465 0.00672 1.92161 A49 1.90594 0.00016 0.00000 0.00292 0.00351 1.90946 A50 1.85296 -0.00006 0.00000 0.00312 0.00240 1.85536 A51 2.35144 -0.00033 0.00000 0.00096 0.00122 2.35266 A52 1.90433 0.00084 0.00000 -0.00315 -0.00375 1.90057 A53 2.02741 -0.00051 0.00000 0.00220 0.00246 2.02987 A54 2.35477 -0.00030 0.00000 -0.00042 -0.00014 2.35463 A55 1.89997 0.00044 0.00000 -0.00417 -0.00477 1.89519 A56 2.02833 -0.00013 0.00000 0.00472 0.00500 2.03334 A57 1.88708 -0.00173 0.00000 -0.00709 -0.00704 1.88003 D1 -1.15882 -0.00009 0.00000 0.02449 0.02460 -1.13423 D2 -2.96419 0.00121 0.00000 0.06180 0.06133 -2.90286 D3 0.56954 0.00024 0.00000 0.04636 0.04586 0.61540 D4 -1.23057 0.00172 0.00000 0.03185 0.03181 -1.19876 D5 1.81291 -0.00061 0.00000 -0.00158 -0.00122 1.81169 D6 0.00754 0.00069 0.00000 0.03572 0.03552 0.04306 D7 -2.74192 -0.00027 0.00000 0.02028 0.02005 -2.72187 D8 1.74116 0.00121 0.00000 0.00577 0.00600 1.74715 D9 -0.01171 0.00018 0.00000 0.00579 0.00614 -0.00557 D10 2.95103 0.00034 0.00000 0.04129 0.04165 2.99268 D11 -2.98406 0.00050 0.00000 0.03189 0.03198 -2.95208 D12 -0.02132 0.00066 0.00000 0.06738 0.06749 0.04617 D13 1.03191 -0.00264 0.00000 -0.00860 -0.00812 1.02379 D14 -0.90870 -0.00301 0.00000 -0.01775 -0.01761 -0.92632 D15 -1.09146 -0.00113 0.00000 0.01222 0.01534 -1.07612 D16 -3.03208 -0.00149 0.00000 0.00308 0.00584 -3.02623 D17 -0.49263 0.00156 0.00000 -0.13440 -0.13349 -0.62611 D18 -2.64978 0.00136 0.00000 -0.14508 -0.14467 -2.79445 D19 1.62145 0.00129 0.00000 -0.14595 -0.14605 1.47540 D20 1.26389 -0.00047 0.00000 -0.14794 -0.14753 1.11636 D21 -0.89326 -0.00067 0.00000 -0.15863 -0.15872 -1.05197 D22 -2.90521 -0.00073 0.00000 -0.15950 -0.16009 -3.06530 D23 3.02057 0.00067 0.00000 -0.13462 -0.13327 2.88730 D24 0.86342 0.00047 0.00000 -0.14531 -0.14446 0.71896 D25 -1.14853 0.00040 0.00000 -0.14618 -0.14584 -1.29437 D26 1.69415 -0.00028 0.00000 -0.14812 -0.14712 1.54703 D27 -0.46300 -0.00048 0.00000 -0.15880 -0.15831 -0.62131 D28 -2.47495 -0.00055 0.00000 -0.15967 -0.15968 -2.63464 D29 1.15202 -0.00046 0.00000 0.01188 0.01177 1.16379 D30 -1.81017 -0.00079 0.00000 -0.02290 -0.02319 -1.83337 D31 2.94548 0.00071 0.00000 0.04130 0.04131 2.98679 D32 -0.01671 0.00039 0.00000 0.00653 0.00635 -0.01036 D33 -0.60261 0.00027 0.00000 0.04039 0.04092 -0.56169 D34 2.71838 -0.00006 0.00000 0.00561 0.00596 2.72434 D35 1.18280 0.00106 0.00000 0.02894 0.02973 1.21253 D36 -1.77939 0.00073 0.00000 -0.00583 -0.00523 -1.78462 D37 -0.98319 -0.00222 0.00000 -0.00982 -0.01025 -0.99344 D38 0.96546 -0.00202 0.00000 -0.00402 -0.00408 0.96138 D39 1.11407 -0.00015 0.00000 0.03121 0.02809 1.14216 D40 3.06273 0.00005 0.00000 0.03701 0.03426 3.09698 D41 2.79564 0.00115 0.00000 -0.13667 -0.13738 2.65826 D42 -1.47118 0.00106 0.00000 -0.14336 -0.14355 -1.61473 D43 0.62962 0.00138 0.00000 -0.12738 -0.12841 0.50120 D44 1.04289 -0.00030 0.00000 -0.15594 -0.15546 0.88743 D45 3.05926 -0.00039 0.00000 -0.16264 -0.16163 2.89763 D46 -1.12313 -0.00008 0.00000 -0.14665 -0.14649 -1.26963 D47 -0.73765 0.00037 0.00000 -0.12900 -0.13004 -0.86768 D48 1.27872 0.00028 0.00000 -0.13570 -0.13621 1.14251 D49 -2.90367 0.00059 0.00000 -0.11972 -0.12107 -3.02474 D50 0.62571 -0.00045 0.00000 -0.16676 -0.16746 0.45825 D51 2.64207 -0.00054 0.00000 -0.17345 -0.17363 2.46845 D52 -1.54032 -0.00022 0.00000 -0.15747 -0.15849 -1.69881 D53 -0.01584 -0.00212 0.00000 -0.02071 -0.02073 -0.03656 D54 -0.03487 -0.00161 0.00000 -0.00959 -0.00869 -0.04356 D55 -1.86287 -0.00154 0.00000 -0.01921 -0.01916 -1.88204 D56 1.77121 -0.00118 0.00000 -0.03623 -0.03642 1.73479 D57 -0.03025 -0.00068 0.00000 0.00360 0.00270 -0.02755 D58 -0.04929 -0.00018 0.00000 0.01473 0.01475 -0.03454 D59 -1.87729 -0.00010 0.00000 0.00511 0.00427 -1.87302 D60 1.75679 0.00026 0.00000 -0.01191 -0.01299 1.74380 D61 1.85671 -0.00128 0.00000 -0.02056 -0.02068 1.83603 D62 1.83767 -0.00077 0.00000 -0.00944 -0.00863 1.82904 D63 0.00967 -0.00070 0.00000 -0.01906 -0.01911 -0.00944 D64 -2.63943 -0.00034 0.00000 -0.03608 -0.03637 -2.67580 D65 -1.77732 -0.00066 0.00000 -0.01279 -0.01282 -1.79015 D66 -1.79636 -0.00016 0.00000 -0.00167 -0.00078 -1.79714 D67 2.65882 -0.00008 0.00000 -0.01129 -0.01126 2.64757 D68 0.00972 0.00028 0.00000 -0.02831 -0.02852 -0.01880 D69 -1.20918 -0.00004 0.00000 0.00749 0.00737 -1.20182 D70 1.93141 0.00043 0.00000 0.02302 0.02283 1.95424 D71 3.13376 0.00004 0.00000 -0.00281 -0.00278 3.13099 D72 -0.00883 0.00051 0.00000 0.01271 0.01269 0.00386 D73 -0.79644 -0.00044 0.00000 -0.00449 -0.00444 -0.80088 D74 2.34416 0.00002 0.00000 0.01104 0.01103 2.35518 D75 0.44307 -0.00026 0.00000 -0.01070 -0.01056 0.43251 D76 -2.69952 0.00021 0.00000 0.00483 0.00491 -2.69462 D77 1.18896 -0.00048 0.00000 0.00919 0.00954 1.19850 D78 -1.97037 -0.00004 0.00000 0.01923 0.01945 -1.95092 D79 -3.13136 0.00021 0.00000 0.00944 0.00966 -3.12170 D80 -0.00751 0.00066 0.00000 0.01948 0.01957 0.01207 D81 0.78834 -0.00037 0.00000 0.00149 0.00141 0.78974 D82 -2.37100 0.00007 0.00000 0.01153 0.01132 -2.35968 D83 -0.45867 0.00018 0.00000 0.04083 0.04031 -0.41836 D84 2.66518 0.00063 0.00000 0.05087 0.05022 2.71540 D85 -0.09656 0.00098 0.00000 0.18429 0.18383 0.08727 D86 2.06390 -0.00001 0.00000 0.19877 0.19861 2.26251 D87 -2.19510 0.00085 0.00000 0.20679 0.20735 -1.98775 D88 -2.26785 0.00091 0.00000 0.20846 0.20820 -2.05965 D89 -0.10739 -0.00009 0.00000 0.22294 0.22298 0.11559 D90 1.91679 0.00078 0.00000 0.23096 0.23172 2.14851 D91 1.98347 0.00097 0.00000 0.20981 0.20878 2.19224 D92 -2.13926 -0.00003 0.00000 0.22429 0.22356 -1.91570 D93 -0.11508 0.00084 0.00000 0.23231 0.23230 0.11722 D94 0.00415 -0.00010 0.00000 -0.00062 -0.00043 0.00372 D95 -3.13823 0.00026 0.00000 0.01167 0.01181 -3.12642 D96 0.00191 -0.00034 0.00000 -0.01144 -0.01140 -0.00948 D97 3.12950 0.00001 0.00000 -0.00355 -0.00359 3.12591 Item Value Threshold Converged? Maximum Force 0.020820 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.398879 0.001800 NO RMS Displacement 0.064708 0.001200 NO Predicted change in Energy=-4.685606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660210 -0.690632 1.283099 2 6 0 1.117649 -1.349143 0.110466 3 6 0 1.084155 1.354782 0.161533 4 6 0 0.649790 0.709491 1.281954 5 6 0 -0.515464 -0.641172 -1.178174 6 6 0 -0.478638 0.744264 -1.157834 7 1 0 0.956849 2.447771 0.061889 8 1 0 0.929359 -2.423676 -0.008996 9 6 0 2.160795 0.775321 -0.705845 10 1 0 2.024260 1.139714 -1.759091 11 1 0 3.148823 1.185715 -0.356610 12 6 0 2.212202 -0.747407 -0.674999 13 1 0 2.223188 -1.154319 -1.721181 14 1 0 3.177159 -1.080013 -0.195835 15 6 0 -1.701722 -1.059170 -0.376272 16 6 0 -1.643135 1.217654 -0.357778 17 8 0 -2.203510 -2.130759 -0.077705 18 8 0 -2.085929 2.310780 -0.044542 19 8 0 -2.356546 0.093647 0.105726 20 1 0 -0.125929 -1.301465 -1.962882 21 1 0 -0.037705 1.395479 -1.919196 22 1 0 0.158776 -1.251675 2.084245 23 1 0 0.175526 1.262651 2.108244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420547 0.000000 3 C 2.370940 2.704614 0.000000 4 C 1.400162 2.414383 1.363971 0.000000 5 C 2.728099 2.197470 2.887460 3.038805 0.000000 6 C 3.051894 2.922168 2.134427 2.688331 1.386075 7 H 3.380669 3.800627 1.104880 2.145801 3.639646 8 H 2.178392 1.097427 3.785470 3.400212 2.575231 9 C 2.890791 2.503570 1.499091 2.497762 3.064622 10 H 3.803383 3.242159 2.149151 3.364850 3.155823 11 H 3.521721 3.281666 2.135395 3.026029 4.176061 12 C 2.499210 1.475495 2.528136 2.897127 2.775722 13 H 3.418129 2.148280 3.337304 3.868875 2.838731 14 H 2.945148 2.099484 3.230574 3.431294 3.846172 15 C 2.909992 2.875734 3.725253 3.377496 1.491635 16 C 3.411662 3.798634 2.779676 2.864342 2.323773 17 O 3.482334 3.417079 4.797392 4.249354 2.505873 18 O 4.279298 4.866413 3.317504 3.436259 3.530652 19 O 3.331984 3.761873 3.664969 3.286462 2.361766 20 H 3.395221 2.418167 3.610137 3.895465 1.097038 21 H 3.885054 3.603792 2.364246 3.345234 2.219305 22 H 1.099109 2.196530 3.368496 2.175072 3.386841 23 H 2.175109 3.420552 2.150297 1.101666 3.860382 6 7 8 9 10 6 C 0.000000 7 H 2.539739 0.000000 8 H 3.652140 4.872040 0.000000 9 C 2.678033 2.199088 3.497945 0.000000 10 H 2.604302 2.483213 4.118178 1.122832 0.000000 11 H 3.741031 2.563724 4.251419 1.125428 1.798252 12 C 3.114294 3.511136 2.213396 1.523908 2.184446 13 H 3.349902 4.214025 2.493359 2.181355 2.302954 14 H 4.197414 4.176297 2.625442 2.176091 2.949599 15 C 2.314984 4.422512 2.986529 4.288708 4.542051 16 C 1.490047 2.906754 4.471986 3.845347 3.926772 17 O 3.522446 5.565096 3.147283 5.280816 5.603311 18 O 2.505350 3.047719 5.613226 4.563948 4.604860 19 O 2.355085 4.064776 4.140923 4.640010 4.874757 20 H 2.226548 4.396461 2.488104 3.335009 3.259478 21 H 1.094612 2.453804 4.378358 2.586546 2.083926 22 H 3.860200 4.291007 2.519731 3.987656 4.895917 23 H 3.371041 2.490491 4.317404 3.478201 4.288264 11 12 13 14 15 11 H 0.000000 12 C 2.171542 0.000000 13 H 2.862624 1.122584 0.000000 14 H 2.271602 1.127550 1.800629 0.000000 15 C 5.344875 3.937668 4.150030 4.882261 0.000000 16 C 4.792064 4.338861 4.736410 5.342353 2.277653 17 O 6.302719 4.665719 4.821836 5.483578 1.220343 18 O 5.363375 5.312618 5.778107 6.262625 3.407965 19 O 5.631648 4.710664 5.086155 5.664831 1.410710 20 H 4.414768 2.726257 2.366098 3.752584 2.249258 21 H 3.555227 3.346949 3.413549 4.408331 3.342884 22 H 4.564979 3.476244 4.330421 3.786671 3.090737 23 H 3.862890 3.991844 4.969825 4.450467 3.884293 16 17 18 19 20 16 C 0.000000 17 O 3.406514 0.000000 18 O 1.220291 4.443219 0.000000 19 O 1.409675 2.237197 2.238636 0.000000 20 H 3.350259 2.925400 4.535411 3.346809 0.000000 21 H 2.246565 4.529476 2.923582 3.342469 2.698740 22 H 3.912537 3.320725 4.718212 3.471494 4.057435 23 H 3.064444 4.685447 3.293515 3.433371 4.820750 21 22 23 21 H 0.000000 22 H 4.803496 0.000000 23 H 4.035268 2.514496 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 -0.867861 0.703014 1.441611 2 6 0 -1.360914 1.352607 0.278476 3 6 0 -1.244360 -1.349239 0.315617 4 6 0 -0.814799 -0.696118 1.433350 5 6 0 0.275498 0.700735 -1.035332 6 6 0 0.281181 -0.685258 -1.021407 7 1 0 -1.085163 -2.437364 0.208839 8 1 0 -1.207081 2.432924 0.161871 9 6 0 -2.349748 -0.798962 -0.534433 10 1 0 -2.216380 -1.154194 -1.591209 11 1 0 -3.320016 -1.240927 -0.174108 12 6 0 -2.447109 0.721329 -0.495317 13 1 0 -2.484587 1.132497 -1.539219 14 1 0 -3.415208 1.022120 -0.001681 15 6 0 1.459167 1.151088 -0.247242 16 6 0 1.470238 -1.126524 -0.239316 17 8 0 1.932048 2.236122 0.049946 18 8 0 1.950317 -2.207042 0.062539 19 8 0 2.155251 0.016611 0.220232 20 1 0 -0.144516 1.352409 -1.811478 21 1 0 -0.149924 -1.346143 -1.780060 22 1 0 -0.373004 1.275436 2.238787 23 1 0 -0.312808 -1.238312 2.250477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591203 0.8604421 0.6528870 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9755049376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.482225538418E-01 A.U. after 15 cycles Convg = 0.8618D-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 0.006250048 -0.015644823 -0.024857926 2 6 -0.017931052 0.012548994 0.033427080 3 6 0.019879551 0.019515593 -0.025330107 4 6 -0.005282779 -0.016848799 0.024294104 5 6 -0.001575588 -0.021311794 -0.002479288 6 6 -0.002617809 0.020430616 -0.005663620 7 1 -0.000925315 0.000150454 0.000226823 8 1 0.000687435 -0.002316561 -0.000198852 9 6 -0.000751433 0.000735097 0.002045523 10 1 0.001522263 -0.000841442 -0.000293287 11 1 -0.000612877 -0.000244021 0.000779319 12 6 0.004456446 0.004026816 -0.004278932 13 1 -0.000735101 0.000384332 -0.000031876 14 1 0.000734856 0.000847252 -0.000666273 15 6 -0.000346696 -0.000720427 0.000812943 16 6 -0.002049724 -0.000917405 0.001413106 17 8 0.000073584 0.000427226 -0.000002478 18 8 -0.000097535 -0.000484656 -0.000172275 19 8 0.000406277 -0.000242153 -0.000351006 20 1 0.000700809 0.001638922 0.002683154 21 1 -0.001448197 0.000213803 -0.001060472 22 1 0.000755861 -0.000613088 -0.000533622 23 1 -0.001093022 -0.000733938 0.000237963 ------------------------------------------------------------------- Cartesian Forces: Max 0.033427080 RMS 0.009196546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028169168 RMS 0.003649029 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04884 -0.00612 0.00109 0.00571 0.00636 Eigenvalues --- 0.00741 0.00919 0.01040 0.01258 0.01392 Eigenvalues --- 0.01586 0.01693 0.02053 0.02137 0.02349 Eigenvalues --- 0.02574 0.02669 0.03002 0.03058 0.03261 Eigenvalues --- 0.03372 0.03716 0.04555 0.05050 0.05329 Eigenvalues --- 0.05540 0.05877 0.06040 0.06642 0.06684 Eigenvalues --- 0.07337 0.09115 0.09876 0.09995 0.10198 Eigenvalues --- 0.12482 0.14438 0.15591 0.16567 0.21366 Eigenvalues --- 0.23706 0.24593 0.25805 0.26160 0.28317 Eigenvalues --- 0.29499 0.30789 0.32289 0.32368 0.33036 Eigenvalues --- 0.33414 0.34340 0.36118 0.36685 0.37206 Eigenvalues --- 0.38519 0.39909 0.41149 0.44865 0.56967 Eigenvalues --- 0.69120 1.18792 1.19525 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R12 1 0.43597 0.43425 0.24572 0.21507 0.19086 R7 D64 D67 D84 D76 1 0.18749 -0.14963 0.14689 0.13753 -0.13402 RFO step: Lambda0=6.245014864D-05 Lambda=-1.03559416D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.04589156 RMS(Int)= 0.00142030 Iteration 2 RMS(Cart)= 0.00144397 RMS(Int)= 0.00063715 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00063715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68445 -0.02698 0.00000 -0.09345 -0.09391 2.59053 R2 2.64592 0.00149 0.00000 -0.00673 -0.00762 2.63830 R3 2.07701 -0.00042 0.00000 0.00376 0.00376 2.08078 R4 4.15262 0.00107 0.00000 -0.07580 -0.07628 4.07633 R5 2.07384 0.00155 0.00000 0.01191 0.01225 2.08608 R6 2.78828 0.01099 0.00000 0.03902 0.03923 2.82751 R7 4.56967 0.00085 0.00000 -0.11562 -0.11515 4.45453 R8 2.57753 0.02817 0.00000 0.10295 0.10253 2.68007 R9 4.03348 0.00262 0.00000 0.03098 0.02973 4.06321 R10 2.08792 0.00091 0.00000 -0.01064 -0.01016 2.07776 R11 2.83287 -0.00346 0.00000 -0.02055 -0.02017 2.81270 R12 4.46778 0.00111 0.00000 -0.02003 -0.01977 4.44801 R13 2.08185 0.00028 0.00000 -0.00369 -0.00369 2.07815 R14 2.61930 0.01661 0.00000 0.06886 0.06893 2.68823 R15 4.86648 0.00074 0.00000 -0.10871 -0.10865 4.75783 R16 2.81878 -0.00050 0.00000 -0.00703 -0.00705 2.81173 R17 2.07310 -0.00415 0.00000 -0.01159 -0.01174 2.06136 R18 4.79941 0.00074 0.00000 0.00735 0.00784 4.80725 R19 2.81578 0.00158 0.00000 -0.00083 -0.00083 2.81495 R20 2.06852 0.00076 0.00000 -0.00567 -0.00565 2.06287 R21 2.12184 -0.00018 0.00000 0.00164 0.00164 2.12348 R22 2.12675 -0.00039 0.00000 -0.00097 -0.00097 2.12578 R23 2.87977 0.00098 0.00000 0.00237 0.00323 2.88299 R24 2.12138 -0.00012 0.00000 -0.00363 -0.00363 2.11775 R25 2.13076 0.00010 0.00000 -0.00004 -0.00004 2.13072 R26 2.30611 -0.00041 0.00000 0.00033 0.00033 2.30644 R27 2.66586 0.00083 0.00000 -0.00509 -0.00507 2.66078 R28 2.30601 -0.00044 0.00000 0.00063 0.00063 2.30664 R29 2.66390 0.00164 0.00000 -0.00028 -0.00025 2.66365 A1 2.05474 0.00507 0.00000 0.00086 0.00025 2.05498 A2 2.10829 -0.00357 0.00000 0.00434 0.00451 2.11280 A3 2.10324 -0.00123 0.00000 -0.00356 -0.00317 2.10007 A4 1.66636 0.00393 0.00000 0.02327 0.02376 1.69011 A5 2.08117 -0.00064 0.00000 0.03491 0.03346 2.11462 A6 2.08204 0.00097 0.00000 -0.01215 -0.01314 2.06890 A7 2.13297 0.00269 0.00000 0.03192 0.03235 2.16533 A8 1.67875 -0.00233 0.00000 0.02767 0.02687 1.70562 A9 2.05855 -0.00072 0.00000 -0.03191 -0.02971 2.02883 A10 1.40781 -0.00072 0.00000 -0.04764 -0.04709 1.36073 A11 1.48772 -0.00129 0.00000 0.02774 0.02722 1.51494 A12 1.71052 -0.00306 0.00000 0.01422 0.01430 1.72482 A13 2.10064 0.00218 0.00000 -0.02699 -0.02772 2.07292 A14 2.11897 -0.00517 0.00000 -0.02634 -0.02651 2.09246 A15 2.18949 -0.00284 0.00000 0.01721 0.01633 2.20582 A16 1.62846 0.00333 0.00000 -0.01883 -0.01967 1.60879 A17 1.99649 0.00340 0.00000 0.05867 0.05972 2.05621 A18 1.41914 -0.00028 0.00000 0.02107 0.02214 1.44129 A19 1.40831 0.00364 0.00000 -0.02736 -0.02698 1.38133 A20 2.06166 -0.00238 0.00000 0.00844 0.00776 2.06942 A21 2.09982 0.00005 0.00000 0.00028 0.00031 2.10013 A22 2.11257 0.00221 0.00000 -0.01255 -0.01230 2.10028 A23 1.86887 0.00020 0.00000 0.02234 0.02205 1.89092 A24 1.75737 -0.00108 0.00000 0.00824 0.00792 1.76528 A25 2.30539 0.00053 0.00000 0.03764 0.03602 2.34140 A26 1.86851 0.00021 0.00000 -0.00011 -0.00033 1.86818 A27 2.21764 -0.00087 0.00000 -0.02408 -0.02344 2.19420 A28 1.57894 0.00002 0.00000 0.02706 0.02710 1.60604 A29 1.27545 -0.00015 0.00000 -0.04642 -0.04604 1.22941 A30 2.09239 0.00061 0.00000 0.02259 0.02227 2.11466 A31 1.89065 -0.00270 0.00000 -0.03296 -0.03249 1.85816 A32 1.72080 0.00380 0.00000 0.02447 0.02321 1.74401 A33 2.33574 -0.00251 0.00000 -0.03614 -0.03796 2.29778 A34 1.88039 -0.00372 0.00000 -0.02166 -0.02146 1.85893 A35 2.20825 0.00234 0.00000 0.02649 0.02657 2.23482 A36 1.54155 0.00310 0.00000 -0.00321 -0.00361 1.53794 A37 1.27377 -0.00003 0.00000 0.00727 0.00814 1.28191 A38 2.09355 0.00160 0.00000 0.01373 0.01268 2.10623 A39 1.90707 0.00077 0.00000 0.01867 0.01873 1.92580 A40 1.88600 0.00117 0.00000 0.00717 0.00771 1.89371 A41 1.98096 -0.00207 0.00000 -0.01303 -0.01416 1.96680 A42 1.85406 -0.00038 0.00000 -0.00931 -0.00958 1.84448 A43 1.92556 0.00091 0.00000 -0.01214 -0.01190 1.91366 A44 1.90549 -0.00030 0.00000 0.00916 0.00980 1.91529 A45 1.97497 0.00365 0.00000 0.01149 0.00965 1.98461 A46 1.93429 -0.00019 0.00000 -0.01235 -0.01162 1.92268 A47 1.86328 -0.00133 0.00000 -0.00501 -0.00471 1.85856 A48 1.92161 -0.00175 0.00000 0.01157 0.01170 1.93331 A49 1.90946 -0.00125 0.00000 -0.01900 -0.01790 1.89156 A50 1.85536 0.00070 0.00000 0.01256 0.01229 1.86765 A51 2.35266 0.00047 0.00000 -0.00150 -0.00146 2.35120 A52 1.90057 -0.00060 0.00000 0.00241 0.00231 1.90288 A53 2.02987 0.00013 0.00000 -0.00100 -0.00095 2.02892 A54 2.35463 -0.00008 0.00000 -0.00472 -0.00469 2.34994 A55 1.89519 0.00061 0.00000 0.01120 0.01111 1.90630 A56 2.03334 -0.00053 0.00000 -0.00654 -0.00651 2.02683 A57 1.88003 0.00351 0.00000 0.00795 0.00787 1.88791 D1 -1.13423 -0.00097 0.00000 -0.03180 -0.03140 -1.16563 D2 -2.90286 -0.00245 0.00000 -0.02211 -0.02266 -2.92552 D3 0.61540 -0.00118 0.00000 0.01166 0.01087 0.62627 D4 -1.19876 -0.00213 0.00000 -0.04081 -0.04104 -1.23981 D5 1.81169 0.00043 0.00000 -0.02287 -0.02244 1.78925 D6 0.04306 -0.00105 0.00000 -0.01319 -0.01369 0.02936 D7 -2.72187 0.00022 0.00000 0.02059 0.01984 -2.70203 D8 1.74715 -0.00073 0.00000 -0.03189 -0.03208 1.71508 D9 -0.00557 0.00035 0.00000 0.04466 0.04419 0.03862 D10 2.99268 -0.00047 0.00000 0.01377 0.01321 3.00589 D11 -2.95208 -0.00077 0.00000 0.03484 0.03439 -2.91769 D12 0.04617 -0.00158 0.00000 0.00395 0.00342 0.04959 D13 1.02379 0.00280 0.00000 0.04177 0.04183 1.06563 D14 -0.92632 0.00295 0.00000 0.03127 0.03142 -0.89490 D15 -1.07612 0.00150 0.00000 0.04512 0.04521 -1.03091 D16 -3.02623 0.00165 0.00000 0.03461 0.03480 -2.99144 D17 -0.62611 -0.00187 0.00000 -0.10209 -0.10253 -0.72864 D18 -2.79445 -0.00215 0.00000 -0.11643 -0.11618 -2.91064 D19 1.47540 -0.00213 0.00000 -0.12217 -0.12218 1.35322 D20 1.11636 0.00153 0.00000 -0.06121 -0.06211 1.05425 D21 -1.05197 0.00125 0.00000 -0.07555 -0.07577 -1.12774 D22 -3.06530 0.00127 0.00000 -0.08129 -0.08177 3.13612 D23 2.88730 -0.00063 0.00000 -0.08301 -0.08404 2.80326 D24 0.71896 -0.00091 0.00000 -0.09735 -0.09769 0.62127 D25 -1.29437 -0.00089 0.00000 -0.10310 -0.10369 -1.39806 D26 1.54703 0.00078 0.00000 -0.05053 -0.05111 1.49592 D27 -0.62131 0.00050 0.00000 -0.06487 -0.06476 -0.68607 D28 -2.63464 0.00051 0.00000 -0.07061 -0.07076 -2.70540 D29 1.16379 0.00035 0.00000 -0.04843 -0.04917 1.11462 D30 -1.83337 0.00136 0.00000 -0.01842 -0.01928 -1.85264 D31 2.98679 -0.00244 0.00000 -0.05743 -0.05764 2.92915 D32 -0.01036 -0.00143 0.00000 -0.02743 -0.02775 -0.03811 D33 -0.56169 -0.00045 0.00000 -0.02876 -0.02846 -0.59015 D34 2.72434 0.00056 0.00000 0.00125 0.00144 2.72578 D35 1.21253 -0.00177 0.00000 -0.07762 -0.07759 1.13494 D36 -1.78462 -0.00076 0.00000 -0.04762 -0.04770 -1.83232 D37 -0.99344 0.00519 0.00000 0.06460 0.06426 -0.92918 D38 0.96138 0.00191 0.00000 0.04134 0.04050 1.00188 D39 1.14216 0.00010 0.00000 0.03609 0.03529 1.17745 D40 3.09698 -0.00318 0.00000 0.01284 0.01153 3.10851 D41 2.65826 -0.00236 0.00000 -0.07534 -0.07535 2.58291 D42 -1.61473 -0.00178 0.00000 -0.07267 -0.07246 -1.68718 D43 0.50120 -0.00267 0.00000 -0.06440 -0.06382 0.43739 D44 0.88743 0.00009 0.00000 -0.07544 -0.07558 0.81185 D45 2.89763 0.00068 0.00000 -0.07277 -0.07269 2.82494 D46 -1.26963 -0.00021 0.00000 -0.06450 -0.06405 -1.33367 D47 -0.86768 -0.00060 0.00000 -0.06557 -0.06516 -0.93284 D48 1.14251 -0.00002 0.00000 -0.06291 -0.06226 1.08025 D49 -3.02474 -0.00091 0.00000 -0.05464 -0.05362 -3.07836 D50 0.45825 -0.00003 0.00000 -0.07216 -0.07280 0.38545 D51 2.46845 0.00055 0.00000 -0.06949 -0.06991 2.39854 D52 -1.69881 -0.00034 0.00000 -0.06122 -0.06127 -1.76007 D53 -0.03656 0.00334 0.00000 -0.01749 -0.01761 -0.05417 D54 -0.04356 0.00095 0.00000 -0.07166 -0.06971 -0.11327 D55 -1.88204 0.00179 0.00000 -0.02185 -0.02156 -1.90360 D56 1.73479 0.00116 0.00000 -0.06394 -0.06370 1.67109 D57 -0.02755 0.00174 0.00000 -0.06097 -0.06303 -0.09058 D58 -0.03454 -0.00065 0.00000 -0.11514 -0.11514 -0.14968 D59 -1.87302 0.00019 0.00000 -0.06533 -0.06698 -1.94001 D60 1.74380 -0.00044 0.00000 -0.10742 -0.10912 1.63468 D61 1.83603 0.00230 0.00000 0.00106 0.00058 1.83661 D62 1.82904 -0.00009 0.00000 -0.05311 -0.05153 1.77751 D63 -0.00944 0.00075 0.00000 -0.00330 -0.00338 -0.01282 D64 -2.67580 0.00012 0.00000 -0.04539 -0.04551 -2.72131 D65 -1.79015 0.00242 0.00000 0.00554 0.00509 -1.78505 D66 -1.79714 0.00003 0.00000 -0.04863 -0.04701 -1.84415 D67 2.64757 0.00087 0.00000 0.00118 0.00114 2.64870 D68 -0.01880 0.00024 0.00000 -0.04091 -0.04100 -0.05979 D69 -1.20182 -0.00043 0.00000 0.00920 0.00910 -1.19272 D70 1.95424 -0.00047 0.00000 0.01662 0.01652 1.97076 D71 3.13099 -0.00027 0.00000 -0.01858 -0.01828 3.11271 D72 0.00386 -0.00031 0.00000 -0.01116 -0.01086 -0.00699 D73 -0.80088 0.00039 0.00000 0.03442 0.03399 -0.76689 D74 2.35518 0.00034 0.00000 0.04183 0.04140 2.39659 D75 0.43251 0.00010 0.00000 -0.00782 -0.00780 0.42471 D76 -2.69462 0.00006 0.00000 -0.00041 -0.00038 -2.69500 D77 1.19850 0.00127 0.00000 0.05846 0.05836 1.25686 D78 -1.95092 0.00153 0.00000 0.04912 0.04914 -1.90178 D79 -3.12170 -0.00122 0.00000 0.02610 0.02583 -3.09587 D80 0.01207 -0.00096 0.00000 0.01676 0.01661 0.02868 D81 0.78974 0.00125 0.00000 0.07306 0.07378 0.86353 D82 -2.35968 0.00151 0.00000 0.06372 0.06456 -2.29511 D83 -0.41836 -0.00027 0.00000 0.06992 0.06965 -0.34871 D84 2.71540 0.00000 0.00000 0.06058 0.06043 2.77583 D85 0.08727 -0.00149 0.00000 0.09667 0.09628 0.18356 D86 2.26251 -0.00040 0.00000 0.09788 0.09734 2.35985 D87 -1.98775 -0.00128 0.00000 0.10864 0.10834 -1.87942 D88 -2.05965 -0.00170 0.00000 0.09088 0.09092 -1.96873 D89 0.11559 -0.00060 0.00000 0.09208 0.09197 0.20756 D90 2.14851 -0.00149 0.00000 0.10285 0.10297 2.25148 D91 2.19224 -0.00158 0.00000 0.10372 0.10362 2.29586 D92 -1.91570 -0.00049 0.00000 0.10492 0.10467 -1.81103 D93 0.11722 -0.00137 0.00000 0.11568 0.11567 0.23289 D94 0.00372 -0.00028 0.00000 0.02162 0.02135 0.02507 D95 -3.12642 -0.00031 0.00000 0.02750 0.02724 -3.09918 D96 -0.00948 0.00070 0.00000 -0.02378 -0.02376 -0.03324 D97 3.12591 0.00091 0.00000 -0.03118 -0.03107 3.09484 Item Value Threshold Converged? Maximum Force 0.028169 0.000450 NO RMS Force 0.003649 0.000300 NO Maximum Displacement 0.188811 0.001800 NO RMS Displacement 0.045778 0.001200 NO Predicted change in Energy=-7.344218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664965 -0.743035 1.262286 2 6 0 1.088156 -1.348957 0.107729 3 6 0 1.101851 1.363664 0.155365 4 6 0 0.689346 0.652040 1.310703 5 6 0 -0.516443 -0.649038 -1.152613 6 6 0 -0.478326 0.772779 -1.177709 7 1 0 0.932911 2.449332 0.114167 8 1 0 0.907394 -2.422842 -0.073124 9 6 0 2.145905 0.788988 -0.736312 10 1 0 1.963152 1.097665 -1.801216 11 1 0 3.139669 1.235742 -0.456525 12 6 0 2.222006 -0.732230 -0.649110 13 1 0 2.296079 -1.185685 -1.671255 14 1 0 3.164510 -1.009900 -0.096020 15 6 0 -1.705438 -1.039166 -0.347658 16 6 0 -1.659102 1.241665 -0.399991 17 8 0 -2.217661 -2.100951 -0.031579 18 8 0 -2.132749 2.335123 -0.135553 19 8 0 -2.355715 0.124969 0.104522 20 1 0 -0.112765 -1.310561 -1.920290 21 1 0 -0.007437 1.420160 -1.919869 22 1 0 0.157371 -1.317960 2.052370 23 1 0 0.242484 1.186031 2.161897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370851 0.000000 3 C 2.419572 2.713074 0.000000 4 C 1.396128 2.368583 1.418230 0.000000 5 C 2.690037 2.157102 2.894936 3.035566 0.000000 6 C 3.091663 2.933936 2.150160 2.751405 1.422550 7 H 3.403113 3.801465 1.099505 2.172850 3.647637 8 H 2.159593 1.103907 3.798374 3.378968 2.517735 9 C 2.921416 2.530226 1.488418 2.516066 3.054394 10 H 3.802435 3.224229 2.154252 3.391932 3.101621 11 H 3.604723 3.347798 2.131542 3.076992 4.171821 12 C 2.465345 1.496253 2.508924 2.847125 2.785595 13 H 3.385578 2.156507 3.355876 3.853687 2.909856 14 H 2.857260 2.113698 3.154610 3.296567 3.846560 15 C 2.880699 2.847371 3.729276 3.368284 1.487906 16 C 3.479007 3.810057 2.818895 2.964683 2.333853 17 O 3.439121 3.393130 4.801840 4.222721 2.501782 18 O 4.388191 4.899578 3.389838 3.590076 3.542890 19 O 3.349383 3.746027 3.673107 3.317391 2.358474 20 H 3.325018 2.357233 3.596542 3.864519 1.090824 21 H 3.906104 3.602706 2.353786 3.392950 2.264806 22 H 1.101100 2.156142 3.417862 2.171167 3.342664 23 H 2.170043 3.370598 2.190032 1.099711 3.863862 6 7 8 9 10 6 C 0.000000 7 H 2.543887 0.000000 8 H 3.654083 4.875839 0.000000 9 C 2.661143 2.225177 3.505649 0.000000 10 H 2.540694 2.560682 4.061391 1.123700 0.000000 11 H 3.718107 2.582299 4.302939 1.124916 1.792052 12 C 3.136281 3.516631 2.217686 1.525615 2.177813 13 H 3.431690 4.273091 2.452147 2.189978 2.311151 14 H 4.197410 4.121953 2.662987 2.164146 2.965263 15 C 2.340499 4.398158 2.969313 4.280893 4.487476 16 C 1.489608 2.905401 4.485795 3.846571 3.886502 17 O 3.549257 5.536463 3.141864 5.281013 5.553554 18 O 2.502823 3.077934 5.646645 4.588935 4.591529 19 O 2.363972 4.027135 4.143765 4.627365 4.819812 20 H 2.241734 4.401051 2.385354 3.303256 3.181692 21 H 1.091623 2.465918 4.360739 2.536941 2.000326 22 H 3.899834 4.307038 2.510184 4.021223 4.893487 23 H 3.441411 2.503161 4.296672 3.490025 4.321432 11 12 13 14 15 11 H 0.000000 12 C 2.179933 0.000000 13 H 2.837344 1.120664 0.000000 14 H 2.274531 1.127530 1.807329 0.000000 15 C 5.353702 3.950937 4.217288 4.876533 0.000000 16 C 4.799108 4.361344 4.811611 5.331902 2.281902 17 O 6.325747 4.686724 4.888773 5.492022 1.220518 18 O 5.395373 5.351288 5.862507 6.265117 3.407846 19 O 5.634522 4.717868 5.148824 5.639241 1.408026 20 H 4.382304 2.720573 2.424900 3.762830 2.254648 21 H 3.475580 3.349332 3.486893 4.392364 3.376884 22 H 4.659404 3.450186 4.296155 3.708552 3.050888 23 H 3.905418 3.937004 4.953317 4.296341 3.878630 16 17 18 19 20 16 C 0.000000 17 O 3.408929 0.000000 18 O 1.220622 4.438104 0.000000 19 O 1.409543 2.234346 2.234307 0.000000 20 H 3.349079 2.936415 4.533943 3.345361 0.000000 21 H 2.251641 4.566065 2.921967 3.360073 2.732752 22 H 3.983131 3.255257 4.834943 3.491671 3.981841 23 H 3.190987 4.654879 3.498631 3.479840 4.798274 21 22 23 21 H 0.000000 22 H 4.827333 0.000000 23 H 4.096107 2.507830 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 -0.903466 0.811077 1.381692 2 6 0 -1.363518 1.344644 0.205728 3 6 0 -1.242137 -1.360713 0.370280 4 6 0 -0.858205 -0.580080 1.490362 5 6 0 0.265878 0.670689 -1.036825 6 6 0 0.298284 -0.751023 -1.000329 7 1 0 -1.019735 -2.437483 0.374458 8 1 0 -1.237474 2.417271 -0.022738 9 6 0 -2.319061 -0.877548 -0.536459 10 1 0 -2.127929 -1.222799 -1.588586 11 1 0 -3.287617 -1.360232 -0.229290 12 6 0 -2.470087 0.640409 -0.514224 13 1 0 -2.573050 1.044824 -1.554289 14 1 0 -3.421710 0.894985 0.034346 15 6 0 1.439085 1.153629 -0.259510 16 6 0 1.505784 -1.126827 -0.213154 17 8 0 1.899914 2.252128 0.006195 18 8 0 2.034827 -2.183053 0.094123 19 8 0 2.149234 0.043752 0.236878 20 1 0 -0.175005 1.277507 -1.828842 21 1 0 -0.144540 -1.452485 -1.709905 22 1 0 -0.420080 1.444134 2.141955 23 1 0 -0.380000 -1.053881 2.359956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566932 0.8535703 0.6481240 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3160019481 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.479115744764E-01 A.U. after 14 cycles Convg = 0.5549D-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 -0.010692260 0.014996123 0.020486048 2 6 0.010504096 -0.012568836 -0.025549494 3 6 -0.009311196 -0.014732820 0.020402315 4 6 0.006187797 0.013714534 -0.016254119 5 6 0.004035312 0.013481383 -0.002115215 6 6 -0.002358040 -0.012800097 0.009470901 7 1 0.001422694 0.001199015 -0.000682863 8 1 0.001437571 0.000072852 0.001401238 9 6 0.001344458 -0.002607202 -0.000093300 10 1 0.001620541 0.000307327 0.000058610 11 1 0.000211699 -0.001143600 0.001368184 12 6 -0.000371985 -0.000479120 0.000827438 13 1 -0.000499911 0.001446352 -0.000424065 14 1 0.000014454 -0.000647277 -0.001294610 15 6 0.000365560 0.001727135 -0.002204950 16 6 0.000508104 -0.001163373 -0.001066075 17 8 0.000208788 -0.000325268 0.000615149 18 8 0.000375977 0.000034427 0.000515808 19 8 -0.000414846 0.000600322 -0.000255506 20 1 -0.000699745 -0.000360125 -0.001990698 21 1 -0.004216060 -0.001672504 -0.003850081 22 1 0.000250229 0.000323436 0.001259843 23 1 0.000076762 0.000597316 -0.000624558 ------------------------------------------------------------------- Cartesian Forces: Max 0.025549494 RMS 0.007055786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024882374 RMS 0.002923702 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04905 -0.00713 0.00111 0.00580 0.00665 Eigenvalues --- 0.00798 0.00925 0.01080 0.01263 0.01436 Eigenvalues --- 0.01580 0.01695 0.02061 0.02135 0.02345 Eigenvalues --- 0.02575 0.02646 0.02996 0.03161 0.03266 Eigenvalues --- 0.03374 0.03713 0.04567 0.05046 0.05324 Eigenvalues --- 0.05616 0.05868 0.06046 0.06646 0.06688 Eigenvalues --- 0.07353 0.09126 0.09944 0.09976 0.10157 Eigenvalues --- 0.12490 0.14435 0.15553 0.16595 0.21437 Eigenvalues --- 0.23666 0.24515 0.25756 0.26141 0.28339 Eigenvalues --- 0.29700 0.30775 0.32290 0.32370 0.33006 Eigenvalues --- 0.33521 0.35994 0.36219 0.36701 0.37264 Eigenvalues --- 0.39415 0.41031 0.41796 0.45146 0.57079 Eigenvalues --- 0.69220 1.18791 1.19527 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.44251 0.42767 0.25118 0.21362 0.19434 R12 D64 D67 D76 D75 1 0.18791 -0.14747 0.14572 -0.13640 -0.13263 RFO step: Lambda0=1.873660869D-05 Lambda=-7.39550625D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.03744214 RMS(Int)= 0.00110115 Iteration 2 RMS(Cart)= 0.00140604 RMS(Int)= 0.00028313 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00028313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59053 0.02488 0.00000 0.06323 0.06306 2.65360 R2 2.63830 -0.00150 0.00000 0.00160 0.00164 2.63994 R3 2.08078 0.00062 0.00000 -0.00204 -0.00204 2.07874 R4 4.07633 -0.00106 0.00000 -0.07821 -0.07827 3.99806 R5 2.08608 -0.00062 0.00000 -0.00189 -0.00194 2.08415 R6 2.82751 -0.00371 0.00000 -0.00667 -0.00675 2.82076 R7 4.45453 -0.00024 0.00000 -0.05663 -0.05642 4.39810 R8 2.68007 -0.02071 0.00000 -0.05660 -0.05642 2.62364 R9 4.06321 0.00043 0.00000 0.11156 0.11126 4.17447 R10 2.07776 -0.00020 0.00000 0.00457 0.00456 2.08232 R11 2.81270 0.00397 0.00000 0.00994 0.01003 2.82273 R12 4.44801 0.00269 0.00000 0.15003 0.15008 4.59809 R13 2.07815 -0.00022 0.00000 0.00256 0.00256 2.08071 R14 2.68823 -0.01156 0.00000 -0.01779 -0.01795 2.67028 R15 4.75783 0.00022 0.00000 -0.08015 -0.07996 4.67787 R16 2.81173 -0.00050 0.00000 0.00457 0.00454 2.81627 R17 2.06136 0.00259 0.00000 0.00343 0.00301 2.06437 R18 4.80725 0.00133 0.00000 0.09571 0.09591 4.90316 R19 2.81495 -0.00133 0.00000 -0.00659 -0.00661 2.80834 R20 2.06287 -0.00097 0.00000 -0.00328 -0.00357 2.05930 R21 2.12348 -0.00023 0.00000 -0.00058 -0.00058 2.12290 R22 2.12578 0.00007 0.00000 0.00077 0.00077 2.12656 R23 2.88299 -0.00383 0.00000 -0.00807 -0.00803 2.87497 R24 2.11775 -0.00023 0.00000 -0.00100 -0.00100 2.11675 R25 2.13072 -0.00046 0.00000 -0.00015 -0.00015 2.13058 R26 2.30644 0.00035 0.00000 0.00032 0.00032 2.30677 R27 2.66078 -0.00067 0.00000 -0.00275 -0.00267 2.65811 R28 2.30664 0.00000 0.00000 -0.00007 -0.00007 2.30657 R29 2.66365 -0.00198 0.00000 0.00311 0.00320 2.66685 A1 2.05498 -0.00443 0.00000 -0.01116 -0.01163 2.04335 A2 2.11280 0.00322 0.00000 0.00561 0.00577 2.11857 A3 2.10007 0.00117 0.00000 0.00703 0.00727 2.10734 A4 1.69011 -0.00368 0.00000 -0.02527 -0.02508 1.66503 A5 2.11462 0.00192 0.00000 0.01144 0.01089 2.12551 A6 2.06890 -0.00144 0.00000 -0.02166 -0.02200 2.04690 A7 2.16533 -0.00283 0.00000 -0.01897 -0.01888 2.14645 A8 1.70562 0.00270 0.00000 0.07167 0.07192 1.77754 A9 2.02883 -0.00036 0.00000 -0.00522 -0.00518 2.02365 A10 1.36073 0.00068 0.00000 -0.01811 -0.01793 1.34279 A11 1.51494 0.00192 0.00000 0.07478 0.07521 1.59015 A12 1.72482 0.00149 0.00000 -0.02001 -0.01998 1.70484 A13 2.07292 -0.00176 0.00000 0.01332 0.01339 2.08631 A14 2.09246 0.00373 0.00000 0.01687 0.01671 2.10916 A15 2.20582 0.00090 0.00000 -0.03779 -0.03742 2.16840 A16 1.60879 -0.00094 0.00000 -0.00035 -0.00049 1.60830 A17 2.05621 -0.00239 0.00000 -0.02122 -0.02141 2.03479 A18 1.44129 0.00002 0.00000 -0.00158 -0.00162 1.43966 A19 1.38133 -0.00080 0.00000 0.00604 0.00607 1.38740 A20 2.06942 0.00232 0.00000 0.00198 0.00181 2.07123 A21 2.10013 -0.00020 0.00000 -0.00325 -0.00326 2.09687 A22 2.10028 -0.00207 0.00000 0.00038 0.00052 2.10079 A23 1.89092 0.00023 0.00000 0.02395 0.02390 1.91482 A24 1.76528 0.00033 0.00000 -0.01456 -0.01456 1.75072 A25 2.34140 0.00007 0.00000 0.03102 0.03089 2.37229 A26 1.86818 -0.00057 0.00000 -0.00267 -0.00262 1.86556 A27 2.19420 0.00035 0.00000 -0.00664 -0.00685 2.18735 A28 1.60604 0.00004 0.00000 -0.00569 -0.00563 1.60040 A29 1.22941 0.00025 0.00000 -0.00758 -0.00741 1.22200 A30 2.11466 0.00009 0.00000 0.00130 0.00128 2.11594 A31 1.85816 0.00142 0.00000 -0.02654 -0.02677 1.83139 A32 1.74401 -0.00225 0.00000 -0.01406 -0.01400 1.73002 A33 2.29778 0.00143 0.00000 -0.03333 -0.03355 2.26423 A34 1.85893 0.00273 0.00000 0.00717 0.00724 1.86616 A35 2.23482 -0.00253 0.00000 -0.00728 -0.00726 2.22756 A36 1.53794 -0.00140 0.00000 0.00087 0.00094 1.53888 A37 1.28191 0.00065 0.00000 0.02293 0.02296 1.30487 A38 2.10623 -0.00072 0.00000 0.00395 0.00383 2.11007 A39 1.92580 0.00052 0.00000 0.00870 0.00891 1.93470 A40 1.89371 -0.00143 0.00000 -0.00283 -0.00236 1.89135 A41 1.96680 0.00255 0.00000 -0.00034 -0.00147 1.96533 A42 1.84448 0.00044 0.00000 -0.00326 -0.00345 1.84103 A43 1.91366 -0.00224 0.00000 -0.00141 -0.00088 1.91278 A44 1.91529 0.00003 0.00000 -0.00110 -0.00094 1.91435 A45 1.98461 -0.00314 0.00000 -0.01197 -0.01307 1.97154 A46 1.92268 0.00111 0.00000 0.01371 0.01421 1.93688 A47 1.85856 0.00146 0.00000 -0.00260 -0.00249 1.85607 A48 1.93331 0.00064 0.00000 0.00202 0.00250 1.93581 A49 1.89156 0.00071 0.00000 -0.00040 -0.00025 1.89131 A50 1.86765 -0.00063 0.00000 -0.00064 -0.00082 1.86683 A51 2.35120 -0.00045 0.00000 -0.00310 -0.00303 2.34817 A52 1.90288 0.00090 0.00000 0.00097 0.00083 1.90370 A53 2.02892 -0.00046 0.00000 0.00221 0.00228 2.03120 A54 2.34994 0.00021 0.00000 0.00354 0.00359 2.35353 A55 1.90630 -0.00046 0.00000 -0.00192 -0.00205 1.90425 A56 2.02683 0.00025 0.00000 -0.00171 -0.00165 2.02518 A57 1.88791 -0.00262 0.00000 -0.00415 -0.00418 1.88372 D1 -1.16563 -0.00021 0.00000 -0.04726 -0.04723 -1.21286 D2 -2.92552 0.00067 0.00000 -0.02794 -0.02772 -2.95324 D3 0.62627 0.00042 0.00000 0.01612 0.01622 0.64249 D4 -1.23981 0.00111 0.00000 -0.05755 -0.05742 -1.29723 D5 1.78925 -0.00032 0.00000 -0.03765 -0.03785 1.75140 D6 0.02936 0.00057 0.00000 -0.01834 -0.01834 0.01102 D7 -2.70203 0.00032 0.00000 0.02572 0.02560 -2.67643 D8 1.71508 0.00101 0.00000 -0.04794 -0.04804 1.66704 D9 0.03862 0.00037 0.00000 0.01860 0.01824 0.05686 D10 3.00589 0.00042 0.00000 0.01289 0.01242 3.01831 D11 -2.91769 0.00024 0.00000 0.00921 0.00907 -2.90862 D12 0.04959 0.00029 0.00000 0.00350 0.00325 0.05284 D13 1.06563 -0.00266 0.00000 0.01911 0.01867 1.08429 D14 -0.89490 -0.00225 0.00000 0.02010 0.01987 -0.87503 D15 -1.03091 -0.00093 0.00000 0.03162 0.03208 -0.99883 D16 -2.99144 -0.00052 0.00000 0.03261 0.03328 -2.95815 D17 -0.72864 0.00200 0.00000 -0.06590 -0.06544 -0.79409 D18 -2.91064 0.00264 0.00000 -0.07041 -0.07005 -2.98068 D19 1.35322 0.00202 0.00000 -0.07515 -0.07492 1.27831 D20 1.05425 -0.00108 0.00000 -0.05896 -0.05948 0.99477 D21 -1.12774 -0.00044 0.00000 -0.06347 -0.06409 -1.19183 D22 3.13612 -0.00106 0.00000 -0.06821 -0.06896 3.06716 D23 2.80326 0.00122 0.00000 -0.02811 -0.02813 2.77513 D24 0.62127 0.00185 0.00000 -0.03263 -0.03274 0.58853 D25 -1.39806 0.00123 0.00000 -0.03736 -0.03760 -1.43566 D26 1.49592 -0.00063 0.00000 -0.04794 -0.04716 1.44876 D27 -0.68607 0.00001 0.00000 -0.05245 -0.05177 -0.73784 D28 -2.70540 -0.00061 0.00000 -0.05719 -0.05663 -2.76203 D29 1.11462 -0.00014 0.00000 -0.01294 -0.01339 1.10122 D30 -1.85264 -0.00038 0.00000 -0.00685 -0.00717 -1.85981 D31 2.92915 0.00095 0.00000 -0.02623 -0.02667 2.90248 D32 -0.03811 0.00071 0.00000 -0.02014 -0.02044 -0.05855 D33 -0.59015 -0.00080 0.00000 -0.00445 -0.00435 -0.59450 D34 2.72578 -0.00104 0.00000 0.00163 0.00188 2.72765 D35 1.13494 0.00181 0.00000 -0.00808 -0.00856 1.12639 D36 -1.83232 0.00157 0.00000 -0.00200 -0.00233 -1.83465 D37 -0.92918 -0.00536 0.00000 -0.01335 -0.01418 -0.94336 D38 1.00188 -0.00283 0.00000 -0.01885 -0.01907 0.98281 D39 1.17745 -0.00154 0.00000 0.00108 0.00012 1.17757 D40 3.10851 0.00099 0.00000 -0.00442 -0.00477 3.10374 D41 2.58291 0.00213 0.00000 -0.04008 -0.04022 2.54269 D42 -1.68718 0.00214 0.00000 -0.04085 -0.04085 -1.72803 D43 0.43739 0.00284 0.00000 -0.04443 -0.04462 0.39276 D44 0.81185 0.00038 0.00000 -0.01921 -0.01910 0.79275 D45 2.82494 0.00039 0.00000 -0.01998 -0.01973 2.80522 D46 -1.33367 0.00109 0.00000 -0.02356 -0.02350 -1.35717 D47 -0.93284 0.00052 0.00000 -0.01126 -0.01141 -0.94425 D48 1.08025 0.00052 0.00000 -0.01203 -0.01204 1.06821 D49 -3.07836 0.00123 0.00000 -0.01561 -0.01582 -3.09418 D50 0.38545 0.00087 0.00000 -0.00244 -0.00285 0.38260 D51 2.39854 0.00087 0.00000 -0.00321 -0.00348 2.39506 D52 -1.76007 0.00158 0.00000 -0.00679 -0.00725 -1.76733 D53 -0.05417 -0.00160 0.00000 -0.01574 -0.01558 -0.06975 D54 -0.11327 0.00067 0.00000 -0.00095 -0.00082 -0.11409 D55 -1.90360 -0.00073 0.00000 0.00753 0.00763 -1.89597 D56 1.67109 0.00045 0.00000 -0.00372 -0.00356 1.66752 D57 -0.09058 -0.00085 0.00000 -0.03260 -0.03282 -0.12340 D58 -0.14968 0.00142 0.00000 -0.01780 -0.01806 -0.16774 D59 -1.94001 0.00003 0.00000 -0.00932 -0.00961 -1.94962 D60 1.63468 0.00121 0.00000 -0.02057 -0.02081 1.61388 D61 1.83661 -0.00139 0.00000 -0.02316 -0.02307 1.81354 D62 1.77751 0.00088 0.00000 -0.00837 -0.00831 1.76920 D63 -0.01282 -0.00052 0.00000 0.00011 0.00014 -0.01268 D64 -2.72131 0.00066 0.00000 -0.01113 -0.01106 -2.73237 D65 -1.78505 -0.00169 0.00000 -0.03937 -0.03923 -1.82429 D66 -1.84415 0.00058 0.00000 -0.02458 -0.02448 -1.86863 D67 2.64870 -0.00082 0.00000 -0.01610 -0.01602 2.63268 D68 -0.05979 0.00036 0.00000 -0.02735 -0.02722 -0.08701 D69 -1.19272 0.00043 0.00000 0.01276 0.01270 -1.18002 D70 1.97076 0.00037 0.00000 0.00813 0.00804 1.97880 D71 3.11271 0.00023 0.00000 -0.00661 -0.00663 3.10609 D72 -0.00699 0.00017 0.00000 -0.01125 -0.01128 -0.01827 D73 -0.76689 0.00011 0.00000 0.02415 0.02406 -0.74284 D74 2.39659 0.00005 0.00000 0.01952 0.01941 2.41599 D75 0.42471 0.00042 0.00000 0.01128 0.01138 0.43609 D76 -2.69500 0.00036 0.00000 0.00664 0.00672 -2.68827 D77 1.25686 -0.00067 0.00000 0.05049 0.05059 1.30745 D78 -1.90178 -0.00079 0.00000 0.04303 0.04316 -1.85861 D79 -3.09587 0.00083 0.00000 0.01847 0.01837 -3.07749 D80 0.02868 0.00071 0.00000 0.01100 0.01095 0.03963 D81 0.86353 -0.00081 0.00000 0.05209 0.05222 0.91575 D82 -2.29511 -0.00093 0.00000 0.04463 0.04480 -2.25031 D83 -0.34871 -0.00087 0.00000 0.02525 0.02524 -0.32347 D84 2.77583 -0.00099 0.00000 0.01778 0.01782 2.79365 D85 0.18356 0.00076 0.00000 0.08700 0.08672 0.27028 D86 2.35985 0.00036 0.00000 0.09774 0.09760 2.45745 D87 -1.87942 0.00037 0.00000 0.09787 0.09788 -1.78154 D88 -1.96873 -0.00005 0.00000 0.07704 0.07689 -1.89184 D89 0.20756 -0.00045 0.00000 0.08778 0.08777 0.29534 D90 2.25148 -0.00044 0.00000 0.08791 0.08805 2.33953 D91 2.29586 0.00067 0.00000 0.08241 0.08208 2.37794 D92 -1.81103 0.00027 0.00000 0.09314 0.09296 -1.71807 D93 0.23289 0.00029 0.00000 0.09327 0.09324 0.32613 D94 0.02507 0.00023 0.00000 0.01807 0.01801 0.04309 D95 -3.09918 0.00018 0.00000 0.01447 0.01438 -3.08480 D96 -0.03324 -0.00050 0.00000 -0.01796 -0.01786 -0.05110 D97 3.09484 -0.00060 0.00000 -0.02381 -0.02365 3.07119 Item Value Threshold Converged? Maximum Force 0.024882 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.221578 0.001800 NO RMS Displacement 0.037406 0.001200 NO Predicted change in Energy=-3.471273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622810 -0.735523 1.228920 2 6 0 1.068711 -1.343562 0.044310 3 6 0 1.124191 1.356174 0.173545 4 6 0 0.691265 0.658321 1.292989 5 6 0 -0.528574 -0.642374 -1.152821 6 6 0 -0.511510 0.770069 -1.190564 7 1 0 0.972604 2.446341 0.120797 8 1 0 0.890980 -2.412170 -0.162670 9 6 0 2.162323 0.780954 -0.733435 10 1 0 1.970823 1.078279 -1.799705 11 1 0 3.156544 1.236642 -0.468422 12 6 0 2.250530 -0.734619 -0.634359 13 1 0 2.413333 -1.192495 -1.643589 14 1 0 3.148252 -0.997798 -0.005090 15 6 0 -1.689793 -1.038881 -0.307028 16 6 0 -1.669265 1.238357 -0.385067 17 8 0 -2.180291 -2.105202 0.028307 18 8 0 -2.156131 2.328277 -0.130381 19 8 0 -2.331395 0.120283 0.165456 20 1 0 -0.149278 -1.299883 -1.938434 21 1 0 -0.062668 1.409989 -1.949883 22 1 0 0.087089 -1.308242 2.000314 23 1 0 0.249615 1.194894 2.147027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404223 0.000000 3 C 2.395913 2.703398 0.000000 4 C 1.396994 2.389394 1.388372 0.000000 5 C 2.647084 2.115682 2.912915 3.026847 0.000000 6 C 3.067147 2.913666 2.209034 2.761736 1.413050 7 H 3.387411 3.791893 1.101918 2.156433 3.662758 8 H 2.195355 1.102883 3.790494 3.403930 2.475421 9 C 2.919014 2.512856 1.493723 2.507078 3.072893 10 H 3.778835 3.174825 2.165117 3.373187 3.102595 11 H 3.631834 3.358481 2.134682 3.084578 4.192755 12 C 2.474124 1.492682 2.508539 2.843635 2.828557 13 H 3.415569 2.163292 3.385200 3.874858 3.032871 14 H 2.823018 2.108668 3.109650 3.234891 3.868161 15 C 2.792722 2.797430 3.726358 3.333164 1.490306 16 C 3.428523 3.787768 2.851197 2.953712 2.329758 17 O 3.342883 3.337120 4.787674 4.181186 2.502619 18 O 4.353974 4.890044 3.434802 3.594774 3.538233 19 O 3.254334 3.703815 3.669955 3.270671 2.360014 20 H 3.308588 2.327376 3.624475 3.870810 1.092415 21 H 3.895882 3.583137 2.433203 3.413156 2.250460 22 H 1.100023 2.188785 3.392901 2.175478 3.280958 23 H 2.169955 3.396483 2.164607 1.101066 3.856181 6 7 8 9 10 6 C 0.000000 7 H 2.594638 0.000000 8 H 3.626318 4.867457 0.000000 9 C 2.712649 2.217803 3.483982 0.000000 10 H 2.574495 2.560539 4.003646 1.123391 0.000000 11 H 3.767465 2.565178 4.305821 1.125326 1.789784 12 C 3.194106 3.510250 2.210214 1.521367 2.173216 13 H 3.551281 4.293004 2.449140 2.187667 2.318750 14 H 4.233741 4.075706 2.668437 2.160209 2.986148 15 C 2.332656 4.406604 2.926969 4.281637 4.484480 16 C 1.486108 2.948660 4.464377 3.874486 3.908589 17 O 3.540856 5.537676 3.092476 5.269578 5.541475 18 O 2.501355 3.141022 5.635403 4.626762 4.623948 19 O 2.360719 4.040910 4.111531 4.630118 4.825837 20 H 2.230521 4.419643 2.339371 3.335477 3.189002 21 H 1.089735 2.536440 4.325792 2.612664 2.065835 22 H 3.854789 4.291108 2.558006 4.018049 4.866629 23 H 3.449536 2.488863 4.330930 3.482363 4.307302 11 12 13 14 15 11 H 0.000000 12 C 2.175836 0.000000 13 H 2.798944 1.120134 0.000000 14 H 2.281988 1.127452 1.806293 0.000000 15 C 5.356401 3.965585 4.318059 4.847632 0.000000 16 C 4.826529 4.395404 4.915336 5.324777 2.278667 17 O 6.316366 4.685062 4.972892 5.442503 1.220689 18 O 5.434193 5.390175 5.963693 6.262185 3.403884 19 O 5.636092 4.729123 5.244853 5.595152 1.406612 20 H 4.418524 2.789125 2.581752 3.834421 2.258936 21 H 3.547971 3.417723 3.605180 4.459784 3.368007 22 H 4.689631 3.457025 4.324678 3.672701 2.924670 23 H 3.910569 3.932275 4.974944 4.223932 3.843623 16 17 18 19 20 16 C 0.000000 17 O 3.407553 0.000000 18 O 1.220585 4.436384 0.000000 19 O 1.411234 2.234822 2.234608 0.000000 20 H 3.341552 2.939664 4.523280 3.347366 0.000000 21 H 2.249279 4.555671 2.921716 3.359334 2.711280 22 H 3.906403 3.108854 4.774533 3.355064 3.945843 23 H 3.177340 4.613465 3.501251 3.426810 4.803542 21 22 23 21 H 0.000000 22 H 4.797422 0.000000 23 H 4.114420 2.512694 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 -0.842955 0.803133 1.351584 2 6 0 -1.345668 1.331749 0.151714 3 6 0 -1.252980 -1.358367 0.402796 4 6 0 -0.834903 -0.587970 1.479494 5 6 0 0.261627 0.661736 -1.049865 6 6 0 0.319854 -0.749877 -1.024006 7 1 0 -1.044051 -2.440271 0.395318 8 1 0 -1.230108 2.397628 -0.106937 9 6 0 -2.339350 -0.881040 -0.504489 10 1 0 -2.154497 -1.216456 -1.560582 11 1 0 -3.301822 -1.375982 -0.196206 12 6 0 -2.506941 0.630702 -0.471246 13 1 0 -2.715268 1.032532 -1.495859 14 1 0 -3.404152 0.874683 0.166433 15 6 0 1.417274 1.157448 -0.250014 16 6 0 1.517764 -1.118872 -0.225651 17 8 0 1.856562 2.262464 0.025753 18 8 0 2.067839 -2.168703 0.066068 19 8 0 2.130118 0.056715 0.258706 20 1 0 -0.168896 1.261533 -1.855014 21 1 0 -0.109687 -1.446796 -1.743256 22 1 0 -0.322809 1.438159 2.083868 23 1 0 -0.347208 -1.060693 2.346116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655131 0.8555017 0.6490537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7170169941 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.484630515499E-01 A.U. after 15 cycles Convg = 0.4222D-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 0.002469691 -0.003217939 -0.006575185 2 6 -0.000901833 0.000962398 0.007769933 3 6 0.002564680 0.002456098 -0.006513204 4 6 -0.002583364 -0.001221953 0.003636971 5 6 0.003818086 0.005946081 -0.004444141 6 6 -0.000033605 -0.005158226 0.007635269 7 1 0.000875566 0.000288415 -0.000739460 8 1 0.000290503 0.000040723 0.003736588 9 6 -0.001175218 0.000773739 -0.000194471 10 1 -0.000172928 0.000898831 0.000529409 11 1 -0.000123470 -0.000887775 0.001575873 12 6 -0.001190395 0.000239349 0.000599199 13 1 -0.001324330 0.001133858 -0.000517378 14 1 0.000609526 -0.000999437 -0.001246407 15 6 -0.001038597 -0.000124581 -0.000780284 16 6 0.000428375 0.000129152 -0.000581314 17 8 0.000139070 -0.000295829 0.000467241 18 8 0.000457705 0.000203662 0.000857680 19 8 -0.000723840 0.000110211 -0.001158220 20 1 -0.001218031 -0.000584558 -0.002080025 21 1 -0.001229828 -0.000301788 -0.001695088 22 1 0.000571627 -0.000218410 -0.000302710 23 1 -0.000509389 -0.000172021 0.000019723 ------------------------------------------------------------------- Cartesian Forces: Max 0.007769933 RMS 0.002406397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006613533 RMS 0.000856297 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04911 -0.00208 0.00175 0.00638 0.00667 Eigenvalues --- 0.00801 0.00944 0.01095 0.01262 0.01447 Eigenvalues --- 0.01599 0.01708 0.02056 0.02135 0.02350 Eigenvalues --- 0.02579 0.02727 0.03002 0.03218 0.03267 Eigenvalues --- 0.03376 0.03718 0.04608 0.05046 0.05320 Eigenvalues --- 0.05698 0.05902 0.06050 0.06657 0.06701 Eigenvalues --- 0.07347 0.09167 0.09958 0.09973 0.10142 Eigenvalues --- 0.12493 0.14416 0.15499 0.16591 0.21450 Eigenvalues --- 0.23738 0.24564 0.25731 0.26060 0.28351 Eigenvalues --- 0.29734 0.30774 0.32289 0.32370 0.32968 Eigenvalues --- 0.33516 0.36063 0.36417 0.36748 0.37257 Eigenvalues --- 0.39457 0.41078 0.43736 0.45640 0.57090 Eigenvalues --- 0.69200 1.18790 1.19528 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R12 1 0.43951 0.43141 0.24675 0.21758 0.19590 R7 D64 D67 D76 D84 1 0.19118 -0.14793 0.14378 -0.13653 0.13312 RFO step: Lambda0=2.750225182D-07 Lambda=-3.91207041D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06184837 RMS(Int)= 0.00426787 Iteration 2 RMS(Cart)= 0.00412700 RMS(Int)= 0.00100072 Iteration 3 RMS(Cart)= 0.00002516 RMS(Int)= 0.00100040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65360 -0.00661 0.00000 -0.00182 -0.00214 2.65146 R2 2.63994 0.00096 0.00000 0.00006 -0.00027 2.63967 R3 2.07874 -0.00038 0.00000 0.00039 0.00039 2.07913 R4 3.99806 0.00068 0.00000 0.07081 0.06985 4.06791 R5 2.08415 -0.00117 0.00000 -0.00001 0.00047 2.08462 R6 2.82076 -0.00048 0.00000 -0.00207 -0.00197 2.81879 R7 4.39810 0.00124 0.00000 0.08236 0.08308 4.48119 R8 2.62364 0.00393 0.00000 0.00219 0.00220 2.62584 R9 4.17447 -0.00106 0.00000 -0.07033 -0.07101 4.10346 R10 2.08232 0.00003 0.00000 0.00060 0.00082 2.08314 R11 2.82273 -0.00296 0.00000 -0.00020 0.00036 2.82308 R12 4.59809 -0.00053 0.00000 -0.05692 -0.05640 4.54169 R13 2.08071 0.00014 0.00000 -0.00039 -0.00039 2.08032 R14 2.67028 -0.00343 0.00000 0.00440 0.00351 2.67379 R15 4.67787 0.00116 0.00000 0.10656 0.10642 4.78429 R16 2.81627 0.00065 0.00000 -0.00514 -0.00525 2.81102 R17 2.06437 0.00056 0.00000 -0.00014 -0.00075 2.06362 R18 4.90316 -0.00006 0.00000 -0.06926 -0.06894 4.83421 R19 2.80834 -0.00031 0.00000 0.00605 0.00594 2.81427 R20 2.05930 0.00102 0.00000 0.00258 0.00198 2.06128 R21 2.12290 -0.00024 0.00000 -0.00130 -0.00130 2.12160 R22 2.12656 -0.00010 0.00000 0.00107 0.00107 2.12763 R23 2.87497 -0.00024 0.00000 -0.00108 -0.00024 2.87473 R24 2.11675 -0.00019 0.00000 0.00310 0.00310 2.11984 R25 2.13058 0.00002 0.00000 -0.00168 -0.00168 2.12889 R26 2.30677 0.00033 0.00000 -0.00017 -0.00017 2.30660 R27 2.65811 -0.00029 0.00000 0.00215 0.00247 2.66058 R28 2.30657 0.00018 0.00000 0.00000 0.00000 2.30657 R29 2.66685 -0.00039 0.00000 -0.00423 -0.00391 2.66293 A1 2.04335 0.00128 0.00000 0.01022 0.00916 2.05250 A2 2.11857 -0.00109 0.00000 -0.00602 -0.00552 2.11304 A3 2.10734 -0.00019 0.00000 -0.00344 -0.00288 2.10446 A4 1.66503 0.00040 0.00000 0.00704 0.00833 1.67336 A5 2.12551 -0.00132 0.00000 -0.01154 -0.01243 2.11308 A6 2.04690 0.00077 0.00000 0.03286 0.03069 2.07759 A7 2.14645 0.00030 0.00000 0.00129 0.00188 2.14832 A8 1.77754 -0.00142 0.00000 -0.07080 -0.07182 1.70572 A9 2.02365 0.00065 0.00000 -0.00542 -0.00301 2.02064 A10 1.34279 0.00062 0.00000 0.04737 0.04743 1.39022 A11 1.59015 -0.00104 0.00000 -0.08788 -0.08756 1.50259 A12 1.70484 -0.00064 0.00000 -0.01213 -0.01124 1.69361 A13 2.08631 0.00061 0.00000 0.00429 0.00358 2.08989 A14 2.10916 -0.00032 0.00000 -0.00965 -0.01130 2.09786 A15 2.16840 -0.00032 0.00000 -0.00626 -0.00595 2.16245 A16 1.60830 -0.00010 0.00000 0.05054 0.04916 1.65746 A17 2.03479 -0.00020 0.00000 -0.00662 -0.00483 2.02996 A18 1.43966 0.00037 0.00000 -0.02189 -0.02171 1.41795 A19 1.38740 -0.00038 0.00000 0.05988 0.05992 1.44732 A20 2.07123 -0.00146 0.00000 -0.00341 -0.00414 2.06709 A21 2.09687 0.00048 0.00000 0.00208 0.00242 2.09929 A22 2.10079 0.00099 0.00000 0.00282 0.00318 2.10397 A23 1.91482 0.00035 0.00000 -0.02412 -0.02477 1.89005 A24 1.75072 -0.00025 0.00000 -0.00459 -0.00512 1.74560 A25 2.37229 -0.00005 0.00000 -0.03352 -0.03498 2.33732 A26 1.86556 0.00016 0.00000 0.00262 0.00293 1.86849 A27 2.18735 0.00046 0.00000 0.00576 0.00578 2.19312 A28 1.60040 -0.00044 0.00000 -0.02062 -0.02054 1.57987 A29 1.22200 0.00047 0.00000 0.03561 0.03598 1.25798 A30 2.11594 -0.00086 0.00000 0.00001 -0.00041 2.11553 A31 1.83139 0.00042 0.00000 0.02837 0.02775 1.85914 A32 1.73002 0.00001 0.00000 0.00971 0.00968 1.73970 A33 2.26423 0.00041 0.00000 0.03713 0.03613 2.30036 A34 1.86616 0.00054 0.00000 -0.00449 -0.00427 1.86189 A35 2.22756 -0.00043 0.00000 -0.00982 -0.01016 2.21740 A36 1.53888 -0.00018 0.00000 0.02051 0.02073 1.55961 A37 1.30487 0.00008 0.00000 -0.01571 -0.01540 1.28947 A38 2.11007 -0.00032 0.00000 -0.00266 -0.00348 2.10659 A39 1.93470 -0.00102 0.00000 -0.00190 -0.00057 1.93413 A40 1.89135 0.00026 0.00000 -0.01641 -0.01465 1.87670 A41 1.96533 0.00007 0.00000 0.01655 0.01135 1.97668 A42 1.84103 0.00042 0.00000 0.00797 0.00706 1.84809 A43 1.91278 0.00075 0.00000 -0.00282 -0.00108 1.91169 A44 1.91435 -0.00047 0.00000 -0.00419 -0.00262 1.91173 A45 1.97154 0.00039 0.00000 0.01570 0.00980 1.98134 A46 1.93688 0.00011 0.00000 -0.01518 -0.01305 1.92383 A47 1.85607 -0.00011 0.00000 0.01159 0.01279 1.86887 A48 1.93581 -0.00048 0.00000 -0.01216 -0.01035 1.92546 A49 1.89131 0.00005 0.00000 0.00603 0.00755 1.89885 A50 1.86683 0.00004 0.00000 -0.00545 -0.00632 1.86051 A51 2.34817 0.00009 0.00000 0.00250 0.00271 2.35088 A52 1.90370 -0.00018 0.00000 0.00053 0.00011 1.90381 A53 2.03120 0.00009 0.00000 -0.00302 -0.00280 2.02840 A54 2.35353 0.00005 0.00000 -0.00327 -0.00309 2.35044 A55 1.90425 0.00004 0.00000 0.00199 0.00154 1.90580 A56 2.02518 -0.00010 0.00000 0.00156 0.00174 2.02692 A57 1.88372 -0.00056 0.00000 0.00071 0.00071 1.88444 D1 -1.21286 0.00076 0.00000 0.04045 0.04111 -1.17175 D2 -2.95324 -0.00002 0.00000 0.00924 0.00919 -2.94405 D3 0.64249 -0.00046 0.00000 -0.02897 -0.03002 0.61247 D4 -1.29723 0.00011 0.00000 0.06693 0.06684 -1.23039 D5 1.75140 0.00076 0.00000 0.04498 0.04569 1.79709 D6 0.01102 -0.00002 0.00000 0.01377 0.01377 0.02480 D7 -2.67643 -0.00046 0.00000 -0.02444 -0.02544 -2.70187 D8 1.66704 0.00011 0.00000 0.07146 0.07141 1.73845 D9 0.05686 -0.00040 0.00000 -0.03787 -0.03799 0.01886 D10 3.01831 -0.00018 0.00000 -0.02831 -0.02834 2.98996 D11 -2.90862 -0.00030 0.00000 -0.04208 -0.04226 -2.95087 D12 0.05284 -0.00008 0.00000 -0.03252 -0.03261 0.02023 D13 1.08429 0.00048 0.00000 -0.05088 -0.05035 1.03394 D14 -0.87503 0.00029 0.00000 -0.04341 -0.04308 -0.91811 D15 -0.99883 -0.00012 0.00000 -0.07130 -0.06902 -1.06785 D16 -2.95815 -0.00030 0.00000 -0.06384 -0.06174 -3.01990 D17 -0.79409 0.00035 0.00000 0.15313 0.15353 -0.64056 D18 -2.98068 0.00061 0.00000 0.16923 0.17007 -2.81061 D19 1.27831 0.00057 0.00000 0.17689 0.17708 1.45539 D20 0.99477 0.00026 0.00000 0.13151 0.13024 1.12501 D21 -1.19183 0.00051 0.00000 0.14760 0.14678 -1.04505 D22 3.06716 0.00047 0.00000 0.15526 0.15380 -3.06223 D23 2.77513 0.00046 0.00000 0.11952 0.11942 2.89454 D24 0.58853 0.00071 0.00000 0.13561 0.13595 0.72449 D25 -1.43566 0.00068 0.00000 0.14327 0.14297 -1.29269 D26 1.44876 0.00035 0.00000 0.10972 0.11003 1.55879 D27 -0.73784 0.00060 0.00000 0.12581 0.12657 -0.61127 D28 -2.76203 0.00056 0.00000 0.13347 0.13358 -2.62845 D29 1.10122 0.00020 0.00000 0.04292 0.04222 1.14344 D30 -1.85981 0.00003 0.00000 0.03342 0.03263 -1.82718 D31 2.90248 0.00056 0.00000 0.03275 0.03285 2.93533 D32 -0.05855 0.00040 0.00000 0.02325 0.02326 -0.03530 D33 -0.59450 0.00078 0.00000 -0.00736 -0.00647 -0.60097 D34 2.72765 0.00062 0.00000 -0.01686 -0.01606 2.71159 D35 1.12639 -0.00023 0.00000 0.06459 0.06462 1.19100 D36 -1.83465 -0.00039 0.00000 0.05509 0.05502 -1.77963 D37 -0.94336 0.00042 0.00000 -0.04416 -0.04504 -0.98840 D38 0.98281 0.00112 0.00000 -0.03796 -0.03829 0.94452 D39 1.17757 -0.00001 0.00000 -0.04636 -0.04896 1.12860 D40 3.10374 0.00069 0.00000 -0.04015 -0.04222 3.06152 D41 2.54269 -0.00019 0.00000 0.13532 0.13481 2.67750 D42 -1.72803 -0.00010 0.00000 0.13437 0.13454 -1.59349 D43 0.39276 -0.00047 0.00000 0.12839 0.12833 0.52109 D44 0.79275 0.00067 0.00000 0.11996 0.11990 0.91265 D45 2.80522 0.00077 0.00000 0.11900 0.11963 2.92485 D46 -1.35717 0.00040 0.00000 0.11302 0.11342 -1.24376 D47 -0.94425 0.00018 0.00000 0.09851 0.09850 -0.84575 D48 1.06821 0.00028 0.00000 0.09755 0.09824 1.16645 D49 -3.09418 -0.00009 0.00000 0.09158 0.09202 -3.00216 D50 0.38260 0.00047 0.00000 0.10880 0.10779 0.49039 D51 2.39506 0.00056 0.00000 0.10785 0.10752 2.50259 D52 -1.76733 0.00019 0.00000 0.10187 0.10131 -1.66602 D53 -0.06975 0.00059 0.00000 0.04479 0.04532 -0.02444 D54 -0.11409 0.00067 0.00000 0.06732 0.06926 -0.04483 D55 -1.89597 0.00022 0.00000 0.02477 0.02537 -1.87060 D56 1.66752 0.00076 0.00000 0.06778 0.06830 1.73583 D57 -0.12340 0.00107 0.00000 0.08442 0.08261 -0.04079 D58 -0.16774 0.00115 0.00000 0.10694 0.10655 -0.06118 D59 -1.94962 0.00070 0.00000 0.06440 0.06266 -1.88696 D60 1.61388 0.00124 0.00000 0.10741 0.10560 1.71947 D61 1.81354 0.00053 0.00000 0.03029 0.03020 1.84374 D62 1.76920 0.00062 0.00000 0.05281 0.05414 1.82334 D63 -0.01268 0.00016 0.00000 0.01026 0.01025 -0.00243 D64 -2.73237 0.00070 0.00000 0.05327 0.05319 -2.67918 D65 -1.82429 -0.00020 0.00000 0.04691 0.04690 -1.77739 D66 -1.86863 -0.00012 0.00000 0.06943 0.07085 -1.79778 D67 2.63268 -0.00057 0.00000 0.02688 0.02695 2.65963 D68 -0.08701 -0.00004 0.00000 0.06989 0.06989 -0.01712 D69 -1.18002 0.00039 0.00000 -0.02135 -0.02180 -1.20182 D70 1.97880 0.00028 0.00000 -0.02255 -0.02320 1.95561 D71 3.10609 0.00005 0.00000 0.00617 0.00650 3.11258 D72 -0.01827 -0.00005 0.00000 0.00496 0.00510 -0.01317 D73 -0.74284 -0.00015 0.00000 -0.04065 -0.04105 -0.78388 D74 2.41599 -0.00026 0.00000 -0.04185 -0.04245 2.37355 D75 0.43609 0.00032 0.00000 -0.01157 -0.01138 0.42471 D76 -2.68827 0.00021 0.00000 -0.01277 -0.01278 -2.70105 D77 1.30745 -0.00059 0.00000 -0.07094 -0.07058 1.23687 D78 -1.85861 -0.00083 0.00000 -0.05526 -0.05485 -1.91346 D79 -3.07749 0.00002 0.00000 -0.03787 -0.03808 -3.11557 D80 0.03963 -0.00022 0.00000 -0.02218 -0.02235 0.01728 D81 0.91575 -0.00047 0.00000 -0.08427 -0.08389 0.83186 D82 -2.25031 -0.00071 0.00000 -0.06859 -0.06817 -2.31848 D83 -0.32347 -0.00053 0.00000 -0.07942 -0.07965 -0.40312 D84 2.79365 -0.00076 0.00000 -0.06374 -0.06392 2.72973 D85 0.27028 -0.00071 0.00000 -0.18785 -0.18829 0.08199 D86 2.45745 -0.00065 0.00000 -0.20558 -0.20629 2.25117 D87 -1.78154 -0.00084 0.00000 -0.21548 -0.21533 -1.99687 D88 -1.89184 0.00000 0.00000 -0.19502 -0.19485 -2.08669 D89 0.29534 0.00007 0.00000 -0.21275 -0.21285 0.08249 D90 2.33953 -0.00012 0.00000 -0.22265 -0.22189 2.11764 D91 2.37794 -0.00066 0.00000 -0.20064 -0.20124 2.17670 D92 -1.71807 -0.00060 0.00000 -0.21837 -0.21924 -1.93731 D93 0.32613 -0.00079 0.00000 -0.22827 -0.22829 0.09784 D94 0.04309 -0.00011 0.00000 -0.01880 -0.01908 0.02401 D95 -3.08480 -0.00019 0.00000 -0.01981 -0.02024 -3.10504 D96 -0.05110 0.00021 0.00000 0.02523 0.02553 -0.02557 D97 3.07119 0.00003 0.00000 0.03753 0.03791 3.10910 Item Value Threshold Converged? Maximum Force 0.006614 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.352062 0.001800 NO RMS Displacement 0.062833 0.001200 NO Predicted change in Energy=-3.938250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635670 -0.692139 1.260303 2 6 0 1.081782 -1.337590 0.097101 3 6 0 1.112232 1.370593 0.142932 4 6 0 0.666565 0.704262 1.277917 5 6 0 -0.521363 -0.650800 -1.164690 6 6 0 -0.504476 0.763978 -1.173691 7 1 0 0.965115 2.459536 0.054944 8 1 0 0.913465 -2.417122 -0.055159 9 6 0 2.194364 0.778446 -0.699757 10 1 0 2.113052 1.134191 -1.761499 11 1 0 3.176744 1.173283 -0.316788 12 6 0 2.212218 -0.742452 -0.672910 13 1 0 2.227030 -1.150377 -1.717778 14 1 0 3.165270 -1.085627 -0.179896 15 6 0 -1.691476 -1.067977 -0.346440 16 6 0 -1.669948 1.210510 -0.361196 17 8 0 -2.182729 -2.141198 -0.035422 18 8 0 -2.140130 2.295653 -0.059171 19 8 0 -2.347938 0.079977 0.136768 20 1 0 -0.118874 -1.297213 -1.947418 21 1 0 -0.081104 1.411266 -1.942835 22 1 0 0.127230 -1.250840 2.060203 23 1 0 0.197464 1.259477 2.104700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403091 0.000000 3 C 2.393845 2.708743 0.000000 4 C 1.396853 2.394972 1.389536 0.000000 5 C 2.687197 2.152643 2.909389 3.035408 0.000000 6 C 3.056883 2.923648 2.171456 2.717589 1.414908 7 H 3.390350 3.799152 1.102352 2.160043 3.656681 8 H 2.187048 1.103133 3.798097 3.403100 2.531736 9 C 2.904132 2.520007 1.493912 2.500174 3.103882 10 H 3.827457 3.260002 2.164344 3.393408 3.237672 11 H 3.524779 3.296157 2.124260 3.010658 4.209776 12 C 2.495065 1.491640 2.518040 2.878845 2.778977 13 H 3.407547 2.154165 3.325704 3.853431 2.847656 14 H 2.937326 2.116868 3.217484 3.401830 3.840593 15 C 2.852803 2.821415 3.747918 3.367451 1.487526 16 C 3.400765 3.778210 2.832013 2.898667 2.330091 17 O 3.423748 3.364578 4.818845 4.235562 2.501334 18 O 4.286371 4.858559 3.387395 3.492545 3.538950 19 O 3.280306 3.711341 3.693035 3.283167 2.358856 20 H 3.350362 2.371342 3.605880 3.876287 1.092021 21 H 3.898482 3.615225 2.403358 3.381140 2.247544 22 H 1.100227 2.184598 3.393829 2.173770 3.343749 23 H 2.171137 3.399593 2.167414 1.100859 3.854191 6 7 8 9 10 6 C 0.000000 7 H 2.558155 0.000000 8 H 3.658014 4.878174 0.000000 9 C 2.740175 2.215104 3.502552 0.000000 10 H 2.708141 2.524631 4.118547 1.122703 0.000000 11 H 3.801735 2.585329 4.252281 1.125891 1.794480 12 C 3.146512 3.512515 2.207464 1.521240 2.171785 13 H 3.379632 4.215026 2.468683 2.181237 2.287827 14 H 4.227966 4.178996 2.618981 2.165106 2.921682 15 C 2.334389 4.434177 2.948009 4.316696 4.618048 16 C 1.489250 2.945640 4.464011 3.903103 4.034571 17 O 3.542914 5.575289 3.108527 5.303265 5.671089 18 O 2.502708 3.111660 5.615577 4.636821 4.726148 19 O 2.362946 4.079867 4.112066 4.671204 4.961372 20 H 2.235140 4.392908 2.429108 3.349043 3.305719 21 H 1.090783 2.486878 4.382812 2.668981 2.219003 22 H 3.862204 4.300001 2.540302 4.001054 4.923137 23 H 3.389113 2.496183 4.323775 3.476202 4.316558 11 12 13 14 15 11 H 0.000000 12 C 2.174207 0.000000 13 H 2.874740 1.121772 0.000000 14 H 2.263084 1.126561 1.802656 0.000000 15 C 5.359448 3.930823 4.152354 4.859632 0.000000 16 C 4.847038 4.356884 4.754002 5.355786 2.278636 17 O 6.307845 4.656012 4.822657 5.453091 1.220601 18 O 5.440150 5.343191 5.805014 6.292448 3.405557 19 O 5.650056 4.703933 5.087577 5.643967 1.407917 20 H 4.429831 2.714059 2.361685 3.735572 2.255827 21 H 3.648868 3.392718 3.455452 4.458853 3.359824 22 H 4.563551 3.474988 4.323470 3.778230 3.022096 23 H 3.840201 3.972666 4.953572 4.418910 3.872108 16 17 18 19 20 16 C 0.000000 17 O 3.406321 0.000000 18 O 1.220584 4.437119 0.000000 19 O 1.409164 2.233957 2.234009 0.000000 20 H 3.348224 2.937267 4.534274 3.348015 0.000000 21 H 2.250847 4.546983 2.927443 3.351957 2.708745 22 H 3.892462 3.243501 4.712778 3.405456 4.015438 23 H 3.093584 4.670122 3.349678 3.426813 4.801707 21 22 23 21 H 0.000000 22 H 4.811915 0.000000 23 H 4.059948 2.511694 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 -0.834057 0.727810 1.411082 2 6 0 -1.320436 1.350150 0.251430 3 6 0 -1.279691 -1.357342 0.322944 4 6 0 -0.828358 -0.668683 1.442255 5 6 0 0.273867 0.692538 -1.036833 6 6 0 0.293499 -0.722227 -1.032388 7 1 0 -1.106209 -2.442945 0.242014 8 1 0 -1.183321 2.432115 0.085737 9 6 0 -2.393810 -0.801522 -0.502631 10 1 0 -2.325010 -1.165429 -1.562490 11 1 0 -3.357588 -1.217748 -0.095791 12 6 0 -2.450553 0.718603 -0.489499 13 1 0 -2.497287 1.115767 -1.537568 14 1 0 -3.401912 1.041941 0.019921 15 6 0 1.449240 1.147684 -0.246851 16 6 0 1.486519 -1.130637 -0.240069 17 8 0 1.918745 2.236188 0.043995 18 8 0 1.990762 -2.200310 0.062198 19 8 0 2.144992 0.021793 0.233282 20 1 0 -0.161163 1.320684 -1.817019 21 1 0 -0.128569 -1.387694 -1.786588 22 1 0 -0.324041 1.307216 2.195092 23 1 0 -0.328218 -1.203522 2.264263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619696 0.8561815 0.6493038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5505811287 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.508429374124E-01 A.U. after 15 cycles Convg = 0.8009D-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 0.003141163 -0.003628622 -0.007595757 2 6 -0.002725850 0.003550597 0.006447988 3 6 0.002762449 0.002266243 -0.006067080 4 6 -0.001478648 -0.002984196 0.003920703 5 6 0.004245689 0.006420060 -0.001634522 6 6 -0.000248294 -0.006635800 0.004794137 7 1 0.000590463 0.000231367 -0.000261557 8 1 -0.000190370 0.000729808 0.002376786 9 6 -0.002064573 0.001365924 0.000243458 10 1 -0.001245308 0.000947610 0.000494477 11 1 -0.000042662 -0.000622740 0.000667306 12 6 -0.001212962 -0.000782663 0.000975349 13 1 -0.000624921 0.000478094 -0.000153896 14 1 0.000081287 -0.000530785 -0.000366328 15 6 -0.000568971 -0.000125579 -0.000763214 16 6 0.000916382 0.000415938 -0.000419348 17 8 0.000036978 -0.000492073 0.000401931 18 8 -0.000071088 0.000304256 0.000197077 19 8 -0.000341175 0.000300027 -0.000507488 20 1 -0.000752640 -0.000439638 -0.001072118 21 1 -0.000208253 -0.000432359 -0.001310854 22 1 0.000345826 -0.000186028 -0.000451445 23 1 -0.000344523 -0.000149440 0.000084394 ------------------------------------------------------------------- Cartesian Forces: Max 0.007595757 RMS 0.002332386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008286011 RMS 0.000976982 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 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 --- -0.05004 -0.00052 0.00235 0.00583 0.00672 Eigenvalues --- 0.00801 0.00958 0.00987 0.01255 0.01466 Eigenvalues --- 0.01615 0.01701 0.02045 0.02121 0.02326 Eigenvalues --- 0.02574 0.02663 0.02996 0.03258 0.03329 Eigenvalues --- 0.03380 0.03716 0.04609 0.05105 0.05387 Eigenvalues --- 0.05648 0.05931 0.06048 0.06668 0.06690 Eigenvalues --- 0.07370 0.09210 0.09981 0.10030 0.10181 Eigenvalues --- 0.12528 0.14456 0.15661 0.16644 0.21709 Eigenvalues --- 0.23792 0.24699 0.25800 0.26222 0.28362 Eigenvalues --- 0.29820 0.30792 0.32290 0.32372 0.33088 Eigenvalues --- 0.33977 0.36090 0.36496 0.36794 0.37372 Eigenvalues --- 0.39610 0.41099 0.43925 0.46556 0.57313 Eigenvalues --- 0.69477 1.18792 1.19528 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.45160 0.41694 0.26159 0.20899 0.20725 R12 D64 D67 D84 D7 1 0.17868 -0.14652 0.13943 0.13192 -0.13183 RFO step: Lambda0=3.270779081D-06 Lambda=-1.62242032D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06618607 RMS(Int)= 0.00542729 Iteration 2 RMS(Cart)= 0.00511871 RMS(Int)= 0.00137213 Iteration 3 RMS(Cart)= 0.00002859 RMS(Int)= 0.00137179 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00137179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65146 -0.00829 0.00000 -0.03492 -0.03479 2.61667 R2 2.63967 -0.00016 0.00000 0.00320 0.00390 2.64357 R3 2.07913 -0.00039 0.00000 0.00137 0.00137 2.08050 R4 4.06791 -0.00023 0.00000 0.04702 0.04394 4.11184 R5 2.08462 -0.00112 0.00000 0.00038 0.00250 2.08712 R6 2.81879 -0.00151 0.00000 -0.00412 -0.00363 2.81516 R7 4.48119 0.00021 0.00000 0.13013 0.12986 4.61105 R8 2.62584 0.00397 0.00000 0.02501 0.02555 2.65139 R9 4.10346 -0.00109 0.00000 -0.02132 -0.02385 4.07961 R10 2.08314 0.00013 0.00000 0.00062 0.00269 2.08583 R11 2.82308 -0.00423 0.00000 -0.00988 -0.00992 2.81316 R12 4.54169 -0.00049 0.00000 0.00208 0.00302 4.54471 R13 2.08032 0.00013 0.00000 -0.00094 -0.00094 2.07938 R14 2.67379 -0.00470 0.00000 -0.02537 -0.02654 2.64725 R15 4.78429 0.00021 0.00000 0.08973 0.09066 4.87495 R16 2.81102 0.00048 0.00000 0.00127 0.00142 2.81243 R17 2.06362 0.00028 0.00000 0.00316 0.00423 2.06785 R18 4.83421 -0.00011 0.00000 0.02130 0.02108 4.85530 R19 2.81427 -0.00043 0.00000 0.00423 0.00413 2.81840 R20 2.06128 0.00095 0.00000 0.01186 0.01294 2.07422 R21 2.12160 -0.00008 0.00000 0.00133 0.00133 2.12293 R22 2.12763 -0.00003 0.00000 -0.00068 -0.00068 2.12695 R23 2.87473 0.00011 0.00000 0.00388 0.00444 2.87917 R24 2.11984 -0.00004 0.00000 -0.00001 -0.00001 2.11984 R25 2.12889 0.00007 0.00000 0.00079 0.00079 2.12968 R26 2.30660 0.00052 0.00000 0.00003 0.00003 2.30664 R27 2.66058 -0.00019 0.00000 0.00426 0.00429 2.66486 R28 2.30657 0.00035 0.00000 -0.00011 -0.00011 2.30646 R29 2.66293 -0.00047 0.00000 -0.00010 -0.00023 2.66270 A1 2.05250 0.00149 0.00000 0.01528 0.01459 2.06709 A2 2.11304 -0.00121 0.00000 -0.00695 -0.00659 2.10645 A3 2.10446 -0.00029 0.00000 -0.00702 -0.00691 2.09755 A4 1.67336 0.00069 0.00000 0.03019 0.03004 1.70340 A5 2.11308 -0.00135 0.00000 -0.02983 -0.03113 2.08195 A6 2.07759 0.00099 0.00000 0.00406 0.00460 2.08219 A7 2.14832 0.00067 0.00000 0.02286 0.02009 2.16842 A8 1.70572 -0.00134 0.00000 -0.05356 -0.05521 1.65051 A9 2.02064 0.00037 0.00000 0.02352 0.02482 2.04547 A10 1.39022 0.00052 0.00000 0.07628 0.07744 1.46766 A11 1.50259 -0.00116 0.00000 -0.08460 -0.08411 1.41848 A12 1.69361 -0.00044 0.00000 -0.02139 -0.02090 1.67270 A13 2.08989 0.00064 0.00000 0.00755 0.00765 2.09754 A14 2.09786 -0.00034 0.00000 0.00521 0.00505 2.10291 A15 2.16245 -0.00009 0.00000 -0.02297 -0.02485 2.13760 A16 1.65746 -0.00035 0.00000 -0.01064 -0.01254 1.64492 A17 2.02996 -0.00018 0.00000 -0.00908 -0.00879 2.02117 A18 1.41795 0.00051 0.00000 -0.01750 -0.01643 1.40152 A19 1.44732 -0.00079 0.00000 0.02736 0.02763 1.47494 A20 2.06709 -0.00160 0.00000 -0.00686 -0.00723 2.05986 A21 2.09929 0.00053 0.00000 0.00263 0.00261 2.10190 A22 2.10397 0.00104 0.00000 0.00479 0.00499 2.10896 A23 1.89005 0.00047 0.00000 -0.00228 -0.00532 1.88473 A24 1.74560 -0.00037 0.00000 -0.05119 -0.05097 1.69462 A25 2.33732 0.00017 0.00000 -0.01049 -0.01894 2.31837 A26 1.86849 0.00031 0.00000 0.00475 0.00458 1.87306 A27 2.19312 0.00028 0.00000 0.00631 0.00767 2.20079 A28 1.57987 -0.00056 0.00000 -0.09300 -0.09143 1.48844 A29 1.25798 0.00034 0.00000 0.09174 0.09256 1.35054 A30 2.11553 -0.00078 0.00000 -0.01195 -0.01286 2.10268 A31 1.85914 0.00022 0.00000 0.01388 0.01040 1.86954 A32 1.73970 -0.00006 0.00000 0.03705 0.03786 1.77756 A33 2.30036 0.00023 0.00000 0.01277 0.00599 2.30635 A34 1.86189 0.00075 0.00000 0.00502 0.00504 1.86692 A35 2.21740 -0.00054 0.00000 -0.01778 -0.01644 2.20096 A36 1.55961 -0.00046 0.00000 0.07067 0.07178 1.63139 A37 1.28947 0.00028 0.00000 -0.02646 -0.02454 1.26493 A38 2.10659 -0.00033 0.00000 -0.01456 -0.01728 2.08931 A39 1.93413 -0.00132 0.00000 -0.02525 -0.02495 1.90919 A40 1.87670 0.00043 0.00000 0.00807 0.00823 1.88493 A41 1.97668 -0.00013 0.00000 0.00886 0.00817 1.98485 A42 1.84809 0.00039 0.00000 0.00937 0.00930 1.85739 A43 1.91169 0.00115 0.00000 0.00599 0.00548 1.91718 A44 1.91173 -0.00050 0.00000 -0.00688 -0.00599 1.90574 A45 1.98134 0.00004 0.00000 -0.00305 -0.00375 1.97759 A46 1.92383 -0.00006 0.00000 0.00829 0.00850 1.93234 A47 1.86887 -0.00005 0.00000 -0.00180 -0.00157 1.86729 A48 1.92546 -0.00010 0.00000 -0.00579 -0.00623 1.91924 A49 1.89885 0.00012 0.00000 0.00621 0.00713 1.90598 A50 1.86051 0.00005 0.00000 -0.00381 -0.00393 1.85659 A51 2.35088 0.00005 0.00000 0.00347 0.00349 2.35437 A52 1.90381 -0.00022 0.00000 -0.00398 -0.00408 1.89973 A53 2.02840 0.00017 0.00000 0.00065 0.00068 2.02908 A54 2.35044 0.00002 0.00000 0.00139 0.00159 2.35203 A55 1.90580 -0.00002 0.00000 -0.00404 -0.00447 1.90133 A56 2.02692 -0.00001 0.00000 0.00271 0.00291 2.02983 A57 1.88444 -0.00082 0.00000 -0.00061 -0.00115 1.88328 D1 -1.17175 0.00068 0.00000 0.03383 0.03626 -1.13549 D2 -2.94405 -0.00013 0.00000 -0.01042 -0.00813 -2.95218 D3 0.61247 -0.00025 0.00000 -0.00987 -0.00939 0.60307 D4 -1.23039 0.00006 0.00000 0.08906 0.09032 -1.14008 D5 1.79709 0.00063 0.00000 0.04170 0.04285 1.83994 D6 0.02480 -0.00018 0.00000 -0.00255 -0.00154 0.02325 D7 -2.70187 -0.00030 0.00000 -0.00200 -0.00281 -2.70468 D8 1.73845 0.00000 0.00000 0.09693 0.09690 1.83535 D9 0.01886 -0.00018 0.00000 -0.00111 -0.00109 0.01777 D10 2.98996 -0.00027 0.00000 0.00300 0.00184 2.99181 D11 -2.95087 -0.00003 0.00000 -0.00893 -0.00766 -2.95853 D12 0.02023 -0.00012 0.00000 -0.00482 -0.00473 0.01550 D13 1.03394 0.00063 0.00000 -0.12386 -0.12460 0.90933 D14 -0.91811 0.00029 0.00000 -0.10650 -0.10713 -1.02524 D15 -1.06785 -0.00027 0.00000 -0.12395 -0.12410 -1.19195 D16 -3.01990 -0.00061 0.00000 -0.10659 -0.10663 -3.12652 D17 -0.64056 -0.00009 0.00000 -0.01602 -0.01640 -0.65695 D18 -2.81061 0.00005 0.00000 -0.01257 -0.01199 -2.82260 D19 1.45539 0.00005 0.00000 -0.01134 -0.01085 1.44454 D20 1.12501 0.00017 0.00000 -0.01142 -0.01294 1.11207 D21 -1.04505 0.00031 0.00000 -0.00796 -0.00853 -1.05358 D22 -3.06223 0.00031 0.00000 -0.00673 -0.00740 -3.06962 D23 2.89454 0.00021 0.00000 -0.00332 -0.00475 2.88979 D24 0.72449 0.00035 0.00000 0.00013 -0.00034 0.72415 D25 -1.29269 0.00035 0.00000 0.00136 0.00079 -1.29190 D26 1.55879 0.00029 0.00000 -0.04145 -0.04253 1.51626 D27 -0.61127 0.00043 0.00000 -0.03799 -0.03812 -0.64939 D28 -2.62845 0.00043 0.00000 -0.03676 -0.03699 -2.66543 D29 1.14344 -0.00022 0.00000 0.01649 0.01413 1.15757 D30 -1.82718 -0.00007 0.00000 0.01259 0.01143 -1.81575 D31 2.93533 0.00022 0.00000 0.03235 0.03103 2.96636 D32 -0.03530 0.00037 0.00000 0.02845 0.02833 -0.00696 D33 -0.60097 0.00054 0.00000 0.04095 0.04062 -0.56035 D34 2.71159 0.00069 0.00000 0.03705 0.03792 2.74951 D35 1.19100 -0.00093 0.00000 0.06684 0.06498 1.25599 D36 -1.77963 -0.00078 0.00000 0.06294 0.06229 -1.71734 D37 -0.98840 0.00084 0.00000 -0.10628 -0.10725 -1.09565 D38 0.94452 0.00169 0.00000 -0.08260 -0.08326 0.86126 D39 1.12860 0.00034 0.00000 -0.10683 -0.10778 1.02083 D40 3.06152 0.00119 0.00000 -0.08315 -0.08379 2.97773 D41 2.67750 -0.00036 0.00000 -0.06944 -0.07007 2.60742 D42 -1.59349 -0.00036 0.00000 -0.06702 -0.06760 -1.66109 D43 0.52109 -0.00076 0.00000 -0.06451 -0.06417 0.45692 D44 0.91265 0.00044 0.00000 -0.03888 -0.03884 0.87381 D45 2.92485 0.00045 0.00000 -0.03645 -0.03637 2.88848 D46 -1.24376 0.00004 0.00000 -0.03394 -0.03294 -1.27670 D47 -0.84575 0.00013 0.00000 -0.05762 -0.05745 -0.90321 D48 1.16645 0.00014 0.00000 -0.05520 -0.05498 1.11147 D49 -3.00216 -0.00027 0.00000 -0.05269 -0.05155 -3.05371 D50 0.49039 0.00033 0.00000 -0.06066 -0.05948 0.43091 D51 2.50259 0.00034 0.00000 -0.05824 -0.05701 2.44558 D52 -1.66602 -0.00007 0.00000 -0.05573 -0.05357 -1.71960 D53 -0.02444 0.00051 0.00000 0.13292 0.13385 0.10941 D54 -0.04483 0.00040 0.00000 0.19836 0.19994 0.15511 D55 -1.87060 0.00020 0.00000 0.08414 0.08503 -1.78557 D56 1.73583 0.00050 0.00000 0.14786 0.14812 1.88395 D57 -0.04079 0.00082 0.00000 0.21932 0.21732 0.17653 D58 -0.06118 0.00071 0.00000 0.28476 0.28340 0.22222 D59 -1.88696 0.00051 0.00000 0.17053 0.16850 -1.71846 D60 1.71947 0.00081 0.00000 0.23425 0.23159 1.95106 D61 1.84374 0.00042 0.00000 0.07597 0.07602 1.91976 D62 1.82334 0.00031 0.00000 0.14141 0.14211 1.96545 D63 -0.00243 0.00011 0.00000 0.02718 0.02720 0.02478 D64 -2.67918 0.00041 0.00000 0.09090 0.09029 -2.58889 D65 -1.77739 -0.00020 0.00000 0.07052 0.07083 -1.70656 D66 -1.79778 -0.00031 0.00000 0.13596 0.13691 -1.66087 D67 2.65963 -0.00051 0.00000 0.02174 0.02201 2.68164 D68 -0.01712 -0.00021 0.00000 0.08546 0.08510 0.06798 D69 -1.20182 0.00042 0.00000 -0.01052 -0.01184 -1.21367 D70 1.95561 0.00036 0.00000 -0.02219 -0.02407 1.93154 D71 3.11258 -0.00004 0.00000 0.01129 0.01275 3.12533 D72 -0.01317 -0.00011 0.00000 -0.00039 0.00052 -0.01265 D73 -0.78388 -0.00001 0.00000 -0.04117 -0.04329 -0.82717 D74 2.37355 -0.00007 0.00000 -0.05285 -0.05552 2.31803 D75 0.42471 0.00021 0.00000 0.01066 0.01115 0.43585 D76 -2.70105 0.00015 0.00000 -0.00102 -0.00108 -2.70213 D77 1.23687 -0.00025 0.00000 -0.08491 -0.08377 1.15310 D78 -1.91346 -0.00051 0.00000 -0.07639 -0.07463 -1.98809 D79 -3.11557 0.00018 0.00000 -0.05413 -0.05564 3.11198 D80 0.01728 -0.00008 0.00000 -0.04561 -0.04650 -0.02922 D81 0.83186 -0.00008 0.00000 -0.09787 -0.09641 0.73545 D82 -2.31848 -0.00034 0.00000 -0.08934 -0.08727 -2.40575 D83 -0.40312 -0.00019 0.00000 -0.11446 -0.11418 -0.51730 D84 2.72973 -0.00045 0.00000 -0.10594 -0.10504 2.62469 D85 0.08199 -0.00038 0.00000 0.04620 0.04626 0.12825 D86 2.25117 -0.00051 0.00000 0.05036 0.04986 2.30102 D87 -1.99687 -0.00042 0.00000 0.04611 0.04573 -1.95114 D88 -2.08669 0.00056 0.00000 0.06822 0.06880 -2.01789 D89 0.08249 0.00044 0.00000 0.07238 0.07240 0.15488 D90 2.11764 0.00052 0.00000 0.06813 0.06827 2.18591 D91 2.17670 -0.00027 0.00000 0.05746 0.05791 2.23462 D92 -1.93731 -0.00039 0.00000 0.06162 0.06151 -1.87580 D93 0.09784 -0.00031 0.00000 0.05737 0.05738 0.15522 D94 0.02401 0.00004 0.00000 -0.02833 -0.02982 -0.00582 D95 -3.10504 -0.00001 0.00000 -0.03762 -0.03952 3.13863 D96 -0.02557 0.00003 0.00000 0.04551 0.04678 0.02121 D97 3.10910 -0.00017 0.00000 0.05226 0.05402 -3.12007 Item Value Threshold Converged? Maximum Force 0.008286 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.328538 0.001800 NO RMS Displacement 0.068802 0.001200 NO Predicted change in Energy=-1.292673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625880 -0.645936 1.283798 2 6 0 1.052160 -1.323798 0.154138 3 6 0 1.147445 1.391957 0.124181 4 6 0 0.681472 0.751877 1.282510 5 6 0 -0.480495 -0.600808 -1.210693 6 6 0 -0.503057 0.797783 -1.134138 7 1 0 1.052603 2.486587 0.018783 8 1 0 0.849793 -2.405876 0.064837 9 6 0 2.178231 0.745261 -0.733363 10 1 0 2.027076 1.061260 -1.800761 11 1 0 3.185705 1.140497 -0.424154 12 6 0 2.186764 -0.775467 -0.640385 13 1 0 2.203022 -1.222014 -1.669315 14 1 0 3.135940 -1.110568 -0.133578 15 6 0 -1.656358 -1.105150 -0.450464 16 6 0 -1.677894 1.168758 -0.293598 17 8 0 -2.117241 -2.209382 -0.209277 18 8 0 -2.146562 2.220081 0.112303 19 8 0 -2.358210 -0.005575 0.085224 20 1 0 -0.046804 -1.195200 -2.020638 21 1 0 -0.142769 1.493536 -1.902847 22 1 0 0.109797 -1.178581 2.097460 23 1 0 0.223664 1.328592 2.100194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384682 0.000000 3 C 2.402030 2.717591 0.000000 4 C 1.398918 2.391456 1.403054 0.000000 5 C 2.729210 2.175893 2.898826 3.065288 0.000000 6 C 3.034013 2.929071 2.158835 2.691729 1.400866 7 H 3.405150 3.812788 1.103774 2.178064 3.659782 8 H 2.152531 1.104455 3.809942 3.388579 2.579713 9 C 2.900717 2.517280 1.488663 2.510792 3.018041 10 H 3.793727 3.234283 2.142081 3.378302 3.065707 11 H 3.558250 3.310466 2.125654 3.055308 4.134224 12 C 2.481051 1.489718 2.522395 2.880315 2.733136 13 H 3.397075 2.158662 3.341215 3.863241 2.792399 14 H 2.919801 2.114329 3.206740 3.390932 3.807708 15 C 2.902955 2.783778 3.798299 3.452129 1.488276 16 C 3.329965 3.723774 2.864769 2.867842 2.325121 17 O 3.492614 3.310805 4.872270 4.339042 2.503854 18 O 4.156066 4.774165 3.396529 3.394523 3.533201 19 O 3.278938 3.656923 3.774154 3.353639 2.357863 20 H 3.416649 2.440063 3.566491 3.902856 1.094258 21 H 3.914443 3.687331 2.404956 3.372823 2.231459 22 H 1.100954 2.164634 3.402677 2.172009 3.409714 23 H 2.174176 3.392450 2.182204 1.100361 3.896203 6 7 8 9 10 6 C 0.000000 7 H 2.569312 0.000000 8 H 3.678475 4.896881 0.000000 9 C 2.711584 2.205669 3.511629 0.000000 10 H 2.629711 2.508365 4.109438 1.123406 0.000000 11 H 3.772068 2.560913 4.274618 1.125533 1.801040 12 C 3.155004 3.515938 2.223300 1.523592 2.178426 13 H 3.418897 4.234012 2.498008 2.178713 2.293812 14 H 4.229092 4.159691 2.635082 2.172797 2.953965 15 C 2.327803 4.523188 2.870230 4.267098 4.481554 16 C 1.491433 3.047928 4.392686 3.904157 4.001237 17 O 3.536099 5.670277 2.986141 5.239815 5.514098 18 O 2.505525 3.211608 5.511795 4.646943 4.735180 19 O 2.360894 4.224799 4.006638 4.670454 4.891402 20 H 2.228459 4.350113 2.572709 3.220752 3.072610 21 H 1.097632 2.471382 4.479104 2.704561 2.214839 22 H 3.837294 4.317781 2.487047 3.999143 4.887635 23 H 3.357199 2.521975 4.298950 3.491368 4.305950 11 12 13 14 15 11 H 0.000000 12 C 2.171533 0.000000 13 H 2.845619 1.121769 0.000000 14 H 2.270287 1.126978 1.800346 0.000000 15 C 5.337527 3.861910 4.048959 4.802766 0.000000 16 C 4.865433 4.340030 4.761291 5.328595 2.279414 17 O 6.276073 4.557019 4.665970 5.367404 1.220620 18 O 5.466841 5.321425 5.825895 6.249680 3.407957 19 O 5.684007 4.666480 5.036166 5.608437 1.410186 20 H 4.295736 2.658966 2.277248 3.701083 2.250383 21 H 3.659222 3.488397 3.596037 4.545503 3.339692 22 H 4.604114 3.460071 4.309533 3.760279 3.101066 23 H 3.896331 3.973865 4.963129 4.406879 3.995427 16 17 18 19 20 16 C 0.000000 17 O 3.407633 0.000000 18 O 1.220527 4.441219 0.000000 19 O 1.409040 2.236418 2.235861 0.000000 20 H 3.351331 2.931946 4.541208 3.345514 0.000000 21 H 2.247615 4.525298 2.933238 3.332858 2.693025 22 H 3.797762 3.367979 4.536839 3.393537 4.121109 23 H 3.061325 4.830192 3.219384 3.536408 4.839828 21 22 23 21 H 0.000000 22 H 4.817308 0.000000 23 H 4.023160 2.509759 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 -0.809936 0.586261 1.476839 2 6 0 -1.249842 1.333214 0.397077 3 6 0 -1.347826 -1.375392 0.199208 4 6 0 -0.866739 -0.808753 1.389181 5 6 0 0.264865 0.696549 -1.029399 6 6 0 0.287191 -0.704095 -1.040407 7 1 0 -1.255259 -2.461336 0.024636 8 1 0 -1.047689 2.418740 0.372807 9 6 0 -2.388786 -0.676454 -0.603291 10 1 0 -2.251371 -0.925351 -1.690125 11 1 0 -3.392620 -1.090115 -0.306598 12 6 0 -2.394842 0.835528 -0.415660 13 1 0 -2.423687 1.345311 -1.414487 14 1 0 -3.337265 1.138470 0.122990 15 6 0 1.450650 1.152467 -0.254146 16 6 0 1.472212 -1.126798 -0.239522 17 8 0 1.915484 2.239495 0.049516 18 8 0 1.945057 -2.201400 0.094145 19 8 0 2.158257 0.021605 0.203093 20 1 0 -0.178493 1.340277 -1.795199 21 1 0 -0.083357 -1.350580 -1.846351 22 1 0 -0.283179 1.067144 2.315516 23 1 0 -0.399154 -1.435322 2.163500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553401 0.8635243 0.6547090 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9343166868 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.507163685073E-01 A.U. after 15 cycles Convg = 0.4452D-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 -0.003347257 0.005896460 0.006762478 2 6 0.003288188 -0.005749871 -0.005589284 3 6 -0.004826374 -0.004276110 0.010421743 4 6 0.004559144 0.004688696 -0.009584799 5 6 -0.001035806 -0.007855644 -0.001758907 6 6 -0.000710284 0.008473984 -0.002703879 7 1 -0.000676880 -0.001322962 0.000845894 8 1 0.000774052 0.001171965 -0.001784930 9 6 0.000726672 -0.000878930 -0.000795813 10 1 0.000890737 -0.000174260 -0.000221778 11 1 -0.000054243 -0.000252176 0.000363016 12 6 0.000677705 0.000130968 -0.000544286 13 1 -0.000716271 0.000046073 0.000037059 14 1 0.000078749 0.000325145 -0.000341485 15 6 -0.000347440 0.000458996 0.000678929 16 6 -0.000318381 0.000093687 0.000763888 17 8 -0.000134549 0.000256403 -0.000255488 18 8 -0.000374784 -0.000368053 -0.000699537 19 8 0.000529695 0.000104595 0.000453117 20 1 0.000666565 0.000176203 0.001639584 21 1 0.000422858 -0.001419538 0.002615755 22 1 -0.000319431 0.000295962 0.000267101 23 1 0.000247337 0.000178408 -0.000568380 ------------------------------------------------------------------- Cartesian Forces: Max 0.010421743 RMS 0.003010916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010608648 RMS 0.001229952 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05012 0.00004 0.00220 0.00608 0.00681 Eigenvalues --- 0.00809 0.00957 0.01048 0.01257 0.01467 Eigenvalues --- 0.01614 0.01705 0.02045 0.02119 0.02330 Eigenvalues --- 0.02578 0.02671 0.03004 0.03257 0.03325 Eigenvalues --- 0.03380 0.03712 0.04614 0.05163 0.05383 Eigenvalues --- 0.05636 0.05957 0.06051 0.06665 0.06688 Eigenvalues --- 0.07334 0.09210 0.09988 0.10003 0.10182 Eigenvalues --- 0.12496 0.14439 0.15616 0.16646 0.21713 Eigenvalues --- 0.23813 0.24866 0.25817 0.26170 0.28338 Eigenvalues --- 0.29792 0.30805 0.32290 0.32373 0.33074 Eigenvalues --- 0.34089 0.36084 0.36501 0.36790 0.37364 Eigenvalues --- 0.39621 0.41119 0.43971 0.46791 0.57305 Eigenvalues --- 0.69444 1.18793 1.19527 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.45162 0.41581 0.26494 0.20960 0.20947 R12 D64 D67 D7 D76 1 0.17836 -0.14358 0.14046 -0.13133 -0.13025 RFO step: Lambda0=1.066849624D-05 Lambda=-1.22418208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03264624 RMS(Int)= 0.00062973 Iteration 2 RMS(Cart)= 0.00075462 RMS(Int)= 0.00019371 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00019371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61667 0.00789 0.00000 0.01607 0.01618 2.63285 R2 2.64357 -0.00045 0.00000 -0.00337 -0.00315 2.64042 R3 2.08050 0.00020 0.00000 -0.00065 -0.00065 2.07985 R4 4.11184 0.00022 0.00000 -0.01989 -0.02010 4.09175 R5 2.08712 -0.00032 0.00000 -0.00388 -0.00364 2.08348 R6 2.81516 -0.00010 0.00000 0.00021 0.00028 2.81544 R7 4.61105 -0.00067 0.00000 -0.06212 -0.06212 4.54893 R8 2.65139 -0.01061 0.00000 -0.02114 -0.02103 2.63036 R9 4.07961 0.00087 0.00000 0.00420 0.00382 4.08343 R10 2.08583 -0.00078 0.00000 -0.00320 -0.00282 2.08301 R11 2.81316 0.00275 0.00000 0.00381 0.00379 2.81695 R12 4.54471 -0.00024 0.00000 -0.01987 -0.01987 4.52484 R13 2.07938 -0.00043 0.00000 0.00072 0.00072 2.08011 R14 2.64725 0.00514 0.00000 0.01427 0.01394 2.66119 R15 4.87495 -0.00084 0.00000 -0.03630 -0.03622 4.83873 R16 2.81243 0.00036 0.00000 0.00021 0.00024 2.81267 R17 2.06785 -0.00061 0.00000 -0.00452 -0.00444 2.06341 R18 4.85530 -0.00042 0.00000 -0.01475 -0.01488 4.84042 R19 2.81840 0.00015 0.00000 -0.00274 -0.00279 2.81561 R20 2.07422 -0.00257 0.00000 -0.00839 -0.00815 2.06608 R21 2.12293 0.00004 0.00000 -0.00110 -0.00110 2.12183 R22 2.12695 -0.00004 0.00000 0.00062 0.00062 2.12757 R23 2.87917 -0.00019 0.00000 -0.00075 -0.00070 2.87847 R24 2.11984 -0.00006 0.00000 0.00082 0.00082 2.12065 R25 2.12968 -0.00018 0.00000 -0.00126 -0.00126 2.12842 R26 2.30664 -0.00023 0.00000 0.00010 0.00010 2.30674 R27 2.66486 0.00038 0.00000 -0.00162 -0.00156 2.66331 R28 2.30646 -0.00041 0.00000 0.00001 0.00001 2.30648 R29 2.66270 0.00002 0.00000 -0.00072 -0.00071 2.66199 A1 2.06709 -0.00159 0.00000 -0.00540 -0.00554 2.06155 A2 2.10645 0.00124 0.00000 0.00235 0.00241 2.10887 A3 2.09755 0.00035 0.00000 0.00308 0.00314 2.10068 A4 1.70340 -0.00073 0.00000 -0.00472 -0.00466 1.69874 A5 2.08195 0.00185 0.00000 0.01405 0.01402 2.09597 A6 2.08219 -0.00148 0.00000 0.00500 0.00481 2.08699 A7 2.16842 -0.00080 0.00000 0.00087 0.00065 2.16907 A8 1.65051 0.00081 0.00000 0.00280 0.00255 1.65307 A9 2.04547 -0.00022 0.00000 -0.01466 -0.01445 2.03101 A10 1.46766 -0.00045 0.00000 -0.02700 -0.02700 1.44066 A11 1.41848 0.00076 0.00000 0.00942 0.00953 1.42801 A12 1.67270 0.00098 0.00000 0.00951 0.00966 1.68236 A13 2.09754 -0.00113 0.00000 -0.00684 -0.00663 2.09091 A14 2.10291 0.00067 0.00000 -0.00328 -0.00351 2.09940 A15 2.13760 0.00029 0.00000 0.01366 0.01337 2.15097 A16 1.64492 -0.00029 0.00000 0.00639 0.00613 1.65106 A17 2.02117 0.00038 0.00000 0.00774 0.00777 2.02895 A18 1.40152 0.00004 0.00000 0.00745 0.00766 1.40918 A19 1.47494 -0.00001 0.00000 -0.01190 -0.01181 1.46313 A20 2.05986 0.00265 0.00000 0.00522 0.00507 2.06493 A21 2.10190 -0.00078 0.00000 -0.00252 -0.00248 2.09942 A22 2.10896 -0.00184 0.00000 -0.00357 -0.00349 2.10547 A23 1.88473 -0.00080 0.00000 -0.00375 -0.00411 1.88062 A24 1.69462 0.00098 0.00000 0.02479 0.02489 1.71952 A25 2.31837 -0.00077 0.00000 0.00263 0.00167 2.32004 A26 1.87306 -0.00120 0.00000 -0.00489 -0.00492 1.86815 A27 2.20079 0.00060 0.00000 0.00136 0.00140 2.20219 A28 1.48844 0.00122 0.00000 0.03869 0.03894 1.52738 A29 1.35054 -0.00035 0.00000 -0.03789 -0.03786 1.31268 A30 2.10268 0.00078 0.00000 0.00691 0.00690 2.10957 A31 1.86954 -0.00038 0.00000 0.00361 0.00316 1.87271 A32 1.77756 0.00019 0.00000 -0.00796 -0.00777 1.76979 A33 2.30635 -0.00048 0.00000 0.00694 0.00604 2.31239 A34 1.86692 -0.00006 0.00000 0.00002 0.00007 1.86700 A35 2.20096 -0.00006 0.00000 -0.00122 -0.00100 2.19997 A36 1.63139 0.00025 0.00000 -0.02462 -0.02428 1.60712 A37 1.26493 0.00018 0.00000 0.00517 0.00547 1.27039 A38 2.08931 0.00020 0.00000 0.00963 0.00930 2.09861 A39 1.90919 0.00051 0.00000 0.00822 0.00845 1.91764 A40 1.88493 -0.00036 0.00000 -0.00627 -0.00617 1.87876 A41 1.98485 0.00048 0.00000 -0.00190 -0.00247 1.98238 A42 1.85739 -0.00001 0.00000 0.00038 0.00031 1.85770 A43 1.91718 -0.00042 0.00000 0.00111 0.00118 1.91835 A44 1.90574 -0.00024 0.00000 -0.00157 -0.00133 1.90441 A45 1.97759 -0.00057 0.00000 0.00299 0.00251 1.98010 A46 1.93234 -0.00029 0.00000 -0.00934 -0.00924 1.92310 A47 1.86729 0.00062 0.00000 0.00660 0.00680 1.87409 A48 1.91924 0.00075 0.00000 0.00075 0.00088 1.92012 A49 1.90598 -0.00051 0.00000 -0.00289 -0.00276 1.90322 A50 1.85659 0.00002 0.00000 0.00207 0.00200 1.85859 A51 2.35437 -0.00011 0.00000 -0.00210 -0.00206 2.35231 A52 1.89973 0.00039 0.00000 0.00307 0.00300 1.90273 A53 2.02908 -0.00028 0.00000 -0.00099 -0.00095 2.02812 A54 2.35203 0.00022 0.00000 -0.00023 -0.00014 2.35189 A55 1.90133 -0.00012 0.00000 0.00140 0.00119 1.90252 A56 2.02983 -0.00009 0.00000 -0.00117 -0.00108 2.02875 A57 1.88328 0.00100 0.00000 0.00112 0.00101 1.88429 D1 -1.13549 -0.00051 0.00000 -0.01194 -0.01166 -1.14715 D2 -2.95218 0.00001 0.00000 -0.00202 -0.00175 -2.95392 D3 0.60307 -0.00034 0.00000 -0.01030 -0.01034 0.59273 D4 -1.14008 0.00032 0.00000 -0.02795 -0.02794 -1.16802 D5 1.83994 -0.00045 0.00000 -0.01148 -0.01132 1.82862 D6 0.02325 0.00007 0.00000 -0.00157 -0.00141 0.02185 D7 -2.70468 -0.00028 0.00000 -0.00985 -0.01000 -2.71468 D8 1.83535 0.00039 0.00000 -0.02749 -0.02760 1.80775 D9 0.01777 0.00022 0.00000 -0.00158 -0.00160 0.01617 D10 2.99181 0.00025 0.00000 -0.00772 -0.00785 2.98396 D11 -2.95853 0.00007 0.00000 -0.00196 -0.00188 -2.96041 D12 0.01550 0.00010 0.00000 -0.00810 -0.00812 0.00738 D13 0.90933 -0.00184 0.00000 0.03852 0.03830 0.94764 D14 -1.02524 -0.00072 0.00000 0.03499 0.03485 -0.99039 D15 -1.19195 -0.00036 0.00000 0.03364 0.03367 -1.15828 D16 -3.12652 0.00076 0.00000 0.03011 0.03022 -3.09630 D17 -0.65695 0.00119 0.00000 0.04476 0.04476 -0.61219 D18 -2.82260 0.00085 0.00000 0.04878 0.04888 -2.77373 D19 1.44454 0.00063 0.00000 0.04745 0.04749 1.49203 D20 1.11207 0.00053 0.00000 0.04189 0.04178 1.15385 D21 -1.05358 0.00019 0.00000 0.04591 0.04589 -1.00769 D22 -3.06962 -0.00003 0.00000 0.04458 0.04451 -3.02511 D23 2.88979 0.00035 0.00000 0.03006 0.03001 2.91981 D24 0.72415 0.00002 0.00000 0.03408 0.03412 0.75827 D25 -1.29190 -0.00020 0.00000 0.03275 0.03274 -1.25916 D26 1.51626 0.00040 0.00000 0.05218 0.05210 1.56836 D27 -0.64939 0.00006 0.00000 0.05621 0.05621 -0.59318 D28 -2.66543 -0.00016 0.00000 0.05487 0.05483 -2.61060 D29 1.15757 0.00024 0.00000 -0.00800 -0.00822 1.14935 D30 -1.81575 0.00011 0.00000 -0.00195 -0.00206 -1.81782 D31 2.96636 0.00005 0.00000 -0.01521 -0.01530 2.95106 D32 -0.00696 -0.00009 0.00000 -0.00916 -0.00914 -0.01610 D33 -0.56035 -0.00013 0.00000 -0.02070 -0.02063 -0.58098 D34 2.74951 -0.00027 0.00000 -0.01464 -0.01447 2.73504 D35 1.25599 0.00062 0.00000 -0.02967 -0.02998 1.22601 D36 -1.71734 0.00048 0.00000 -0.02362 -0.02382 -1.74116 D37 -1.09565 -0.00100 0.00000 0.03763 0.03751 -1.05814 D38 0.86126 -0.00111 0.00000 0.03559 0.03545 0.89670 D39 1.02083 -0.00022 0.00000 0.03676 0.03650 1.05733 D40 2.97773 -0.00034 0.00000 0.03472 0.03443 3.01217 D41 2.60742 0.00062 0.00000 0.05984 0.05972 2.66715 D42 -1.66109 0.00069 0.00000 0.06122 0.06115 -1.59994 D43 0.45692 0.00045 0.00000 0.05353 0.05354 0.51045 D44 0.87381 -0.00046 0.00000 0.04535 0.04529 0.91910 D45 2.88848 -0.00039 0.00000 0.04673 0.04672 2.93520 D46 -1.27670 -0.00064 0.00000 0.03904 0.03910 -1.23759 D47 -0.90321 0.00012 0.00000 0.05161 0.05163 -0.85157 D48 1.11147 0.00019 0.00000 0.05299 0.05307 1.16453 D49 -3.05371 -0.00005 0.00000 0.04530 0.04545 -3.00827 D50 0.43091 0.00008 0.00000 0.05218 0.05237 0.48328 D51 2.44558 0.00015 0.00000 0.05356 0.05380 2.49938 D52 -1.71960 -0.00009 0.00000 0.04587 0.04618 -1.67341 D53 0.10941 -0.00052 0.00000 -0.04583 -0.04570 0.06372 D54 0.15511 -0.00056 0.00000 -0.07082 -0.07077 0.08434 D55 -1.78557 -0.00055 0.00000 -0.03838 -0.03829 -1.82386 D56 1.88395 -0.00076 0.00000 -0.05763 -0.05759 1.82636 D57 0.17653 -0.00043 0.00000 -0.07375 -0.07387 0.10266 D58 0.22222 -0.00048 0.00000 -0.09875 -0.09894 0.12328 D59 -1.71846 -0.00046 0.00000 -0.06630 -0.06646 -1.78492 D60 1.95106 -0.00068 0.00000 -0.08555 -0.08576 1.86530 D61 1.91976 -0.00022 0.00000 -0.02146 -0.02137 1.89839 D62 1.96545 -0.00027 0.00000 -0.04645 -0.04645 1.91900 D63 0.02478 -0.00026 0.00000 -0.01400 -0.01397 0.01081 D64 -2.58889 -0.00047 0.00000 -0.03325 -0.03326 -2.62215 D65 -1.70656 0.00027 0.00000 -0.01264 -0.01253 -1.71909 D66 -1.66087 0.00022 0.00000 -0.03763 -0.03760 -1.69847 D67 2.68164 0.00024 0.00000 -0.00519 -0.00512 2.67652 D68 0.06798 0.00002 0.00000 -0.02443 -0.02442 0.04356 D69 -1.21367 -0.00049 0.00000 -0.00187 -0.00207 -1.21574 D70 1.93154 -0.00051 0.00000 0.00303 0.00277 1.93430 D71 3.12533 0.00030 0.00000 -0.00608 -0.00592 3.11942 D72 -0.01265 0.00028 0.00000 -0.00118 -0.00108 -0.01373 D73 -0.82717 -0.00030 0.00000 0.00944 0.00919 -0.81799 D74 2.31803 -0.00032 0.00000 0.01433 0.01402 2.33205 D75 0.43585 -0.00014 0.00000 -0.01271 -0.01261 0.42324 D76 -2.70213 -0.00016 0.00000 -0.00782 -0.00778 -2.70991 D77 1.15310 0.00046 0.00000 0.03428 0.03441 1.18751 D78 -1.98809 0.00051 0.00000 0.02415 0.02438 -1.96371 D79 3.11198 0.00010 0.00000 0.03496 0.03470 -3.13651 D80 -0.02922 0.00015 0.00000 0.02482 0.02467 -0.00455 D81 0.73545 0.00054 0.00000 0.03957 0.03983 0.77528 D82 -2.40575 0.00059 0.00000 0.02944 0.02980 -2.37594 D83 -0.51730 0.00022 0.00000 0.04908 0.04917 -0.46814 D84 2.62469 0.00027 0.00000 0.03894 0.03914 2.66383 D85 0.12825 0.00038 0.00000 -0.05990 -0.05982 0.06843 D86 2.30102 0.00016 0.00000 -0.06940 -0.06943 2.23159 D87 -1.95114 0.00032 0.00000 -0.06816 -0.06811 -2.01925 D88 -2.01789 -0.00031 0.00000 -0.07012 -0.06999 -2.08787 D89 0.15488 -0.00053 0.00000 -0.07962 -0.07960 0.07528 D90 2.18591 -0.00037 0.00000 -0.07838 -0.07828 2.10763 D91 2.23462 0.00008 0.00000 -0.07031 -0.07026 2.16435 D92 -1.87580 -0.00015 0.00000 -0.07981 -0.07987 -1.95567 D93 0.15522 0.00001 0.00000 -0.07857 -0.07855 0.07667 D94 -0.00582 -0.00017 0.00000 0.01686 0.01666 0.01084 D95 3.13863 -0.00019 0.00000 0.02073 0.02049 -3.12407 D96 0.02121 0.00004 0.00000 -0.02548 -0.02529 -0.00408 D97 -3.12007 0.00008 0.00000 -0.03350 -0.03323 3.12988 Item Value Threshold Converged? Maximum Force 0.010609 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.156371 0.001800 NO RMS Displacement 0.032576 0.001200 NO Predicted change in Energy=-7.233938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635686 -0.653545 1.284483 2 6 0 1.065494 -1.326136 0.142549 3 6 0 1.134673 1.387073 0.134940 4 6 0 0.681454 0.742956 1.282616 5 6 0 -0.490714 -0.628142 -1.191379 6 6 0 -0.498425 0.779245 -1.142886 7 1 0 1.013808 2.478158 0.035171 8 1 0 0.881283 -2.407931 0.035966 9 6 0 2.188967 0.760322 -0.712253 10 1 0 2.084504 1.111482 -1.773623 11 1 0 3.186387 1.135684 -0.349183 12 6 0 2.182254 -0.762195 -0.666474 13 1 0 2.153744 -1.177666 -1.708544 14 1 0 3.145622 -1.120316 -0.205777 15 6 0 -1.671921 -1.097645 -0.417004 16 6 0 -1.677433 1.179759 -0.324658 17 8 0 -2.149292 -2.190116 -0.154963 18 8 0 -2.155556 2.245420 0.029555 19 8 0 -2.357875 0.020842 0.097541 20 1 0 -0.059748 -1.243388 -1.983844 21 1 0 -0.107328 1.451642 -1.911180 22 1 0 0.128403 -1.192418 2.099110 23 1 0 0.216176 1.314751 2.100054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393244 0.000000 3 C 2.394694 2.714102 0.000000 4 C 1.397252 2.393404 1.391925 0.000000 5 C 2.720168 2.165258 2.908968 3.061787 0.000000 6 C 3.038292 2.920756 2.160857 2.697497 1.408244 7 H 3.392833 3.806160 1.102283 2.162754 3.662937 8 H 2.167252 1.102530 3.804741 3.394430 2.560547 9 C 2.898043 2.519164 1.490667 2.500480 3.055828 10 H 3.816596 3.263752 2.149591 3.383040 3.161811 11 H 3.517994 3.286419 2.122993 3.015243 4.164306 12 C 2.491969 1.489866 2.521714 2.883892 2.727316 13 H 3.396677 2.152411 3.318858 3.847527 2.750017 14 H 2.956100 2.119110 3.232182 3.429172 3.799551 15 C 2.901264 2.803346 3.788857 3.437280 1.488402 16 C 3.361675 3.744522 2.856948 2.887642 2.329809 17 O 3.491298 3.342128 4.864643 4.322345 2.502958 18 O 4.215434 4.810816 3.401982 3.446185 3.538324 19 O 3.290142 3.679107 3.750451 3.341163 2.359826 20 H 3.393156 2.407190 3.582626 3.894189 1.091908 21 H 3.898223 3.648200 2.394440 3.365226 2.233965 22 H 1.100608 2.173512 3.394748 2.172142 3.395442 23 H 2.171482 3.395211 2.170379 1.100744 3.886909 6 7 8 9 10 6 C 0.000000 7 H 2.561439 0.000000 8 H 3.667612 4.887885 0.000000 9 C 2.721742 2.211470 3.508232 0.000000 10 H 2.679502 2.507175 4.136257 1.122824 0.000000 11 H 3.786139 2.582646 4.244885 1.125860 1.801044 12 C 3.128745 3.515317 2.212328 1.523219 2.178531 13 H 3.344170 4.207736 2.485160 2.179365 2.291119 14 H 4.214924 4.189475 2.616031 2.169909 2.926609 15 C 2.329531 4.494882 2.905320 4.294842 4.564142 16 C 1.489955 3.009667 4.421379 3.908351 4.031914 17 O 3.538144 5.642175 3.044385 5.275997 5.607641 18 O 2.504071 3.177903 5.556628 4.650880 4.745037 19 O 2.360379 4.172594 4.049058 4.677218 4.942214 20 H 2.233987 4.367934 2.514226 3.269330 3.191774 21 H 1.093321 2.469608 4.434527 2.681105 2.222332 22 H 3.845894 4.303128 2.510152 3.995357 4.912469 23 H 3.363641 2.500695 4.308270 3.479708 4.305502 11 12 13 14 15 11 H 0.000000 12 C 2.170461 0.000000 13 H 2.875031 1.122202 0.000000 14 H 2.260921 1.126309 1.801505 0.000000 15 C 5.347477 3.876781 4.038588 4.822225 0.000000 16 C 4.864081 4.334190 4.706432 5.344749 2.279282 17 O 6.290321 4.589432 4.685593 5.402145 1.220673 18 O 5.469123 5.324172 5.771358 6.283793 3.407257 19 O 5.672854 4.670079 5.005304 5.628741 1.409362 20 H 4.343903 2.644538 2.231514 3.667569 2.252850 21 H 3.658992 3.419437 3.473725 4.483866 3.343557 22 H 4.556914 3.471578 4.312824 3.797541 3.095315 23 H 3.853956 3.979051 4.946891 4.452871 3.964864 16 17 18 19 20 16 C 0.000000 17 O 3.406979 0.000000 18 O 1.220534 4.439377 0.000000 19 O 1.408667 2.235084 2.234794 0.000000 20 H 3.352827 2.933819 4.540702 3.348407 0.000000 21 H 2.248600 4.529494 2.931173 3.338729 2.696429 22 H 3.842254 3.356209 4.617170 3.414653 4.087605 23 H 3.079482 4.792144 3.283022 3.508561 4.826846 21 22 23 21 H 0.000000 22 H 4.809267 0.000000 23 H 4.026586 2.508705 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 -0.827459 0.629807 1.463331 2 6 0 -1.272679 1.343865 0.352913 3 6 0 -1.332700 -1.367319 0.242356 4 6 0 -0.868488 -0.765770 1.408590 5 6 0 0.270430 0.703315 -1.024349 6 6 0 0.283493 -0.704857 -1.029794 7 1 0 -1.209276 -2.453325 0.099573 8 1 0 -1.093394 2.429641 0.285682 9 6 0 -2.398810 -0.712725 -0.568201 10 1 0 -2.305383 -1.022687 -1.643342 11 1 0 -3.390697 -1.105512 -0.208423 12 6 0 -2.396756 0.806947 -0.464321 13 1 0 -2.381665 1.262022 -1.489999 14 1 0 -3.355968 1.143505 0.020665 15 6 0 1.458872 1.147436 -0.246079 16 6 0 1.473204 -1.131795 -0.240948 17 8 0 1.935505 2.230929 0.052092 18 8 0 1.959003 -2.208362 0.066796 19 8 0 2.154512 0.012758 0.217484 20 1 0 -0.171728 1.346719 -1.787755 21 1 0 -0.114134 -1.348917 -1.818736 22 1 0 -0.312665 1.139118 2.292141 23 1 0 -0.391882 -1.366576 2.198220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570832 0.8589911 0.6517167 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6911475089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.513867721982E-01 A.U. after 15 cycles Convg = 0.2242D-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 0.000362089 -0.000608627 -0.000314752 2 6 0.000116028 -0.000422896 0.000559248 3 6 0.000152059 0.000364482 -0.000489550 4 6 -0.000772663 -0.000256993 0.000758303 5 6 -0.000551676 0.000483907 0.001201114 6 6 -0.000205234 0.000103769 -0.001137545 7 1 0.000187072 0.000146550 -0.000181695 8 1 -0.000039781 0.000153426 0.000088844 9 6 0.000045852 0.000084770 -0.000136193 10 1 0.000265364 -0.000009793 0.000034213 11 1 -0.000050424 -0.000087020 0.000108256 12 6 0.000351900 0.000448000 -0.000228610 13 1 0.000020098 0.000150735 -0.000044833 14 1 0.000005687 -0.000072991 -0.000102298 15 6 -0.000204055 -0.000155073 0.000094094 16 6 0.000076591 0.000021750 0.000061409 17 8 0.000030231 0.000087115 -0.000010751 18 8 -0.000029364 -0.000086876 -0.000115917 19 8 0.000050145 -0.000064219 0.000010928 20 1 -0.000098718 -0.000346095 -0.000398570 21 1 0.000271274 0.000060571 0.000232417 22 1 -0.000021742 0.000020016 -0.000093084 23 1 0.000039269 -0.000014504 0.000104973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201114 RMS 0.000325107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001013806 RMS 0.000136791 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 18 21 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 --- -0.04983 -0.00009 0.00226 0.00630 0.00682 Eigenvalues --- 0.00827 0.00957 0.01074 0.01252 0.01498 Eigenvalues --- 0.01613 0.01707 0.02037 0.02144 0.02321 Eigenvalues --- 0.02578 0.02677 0.03004 0.03259 0.03312 Eigenvalues --- 0.03376 0.03712 0.04622 0.05152 0.05402 Eigenvalues --- 0.05665 0.05960 0.06048 0.06664 0.06687 Eigenvalues --- 0.07346 0.09207 0.09991 0.10004 0.10181 Eigenvalues --- 0.12512 0.14453 0.15646 0.16649 0.21716 Eigenvalues --- 0.23801 0.24812 0.25830 0.26223 0.28344 Eigenvalues --- 0.29817 0.30803 0.32290 0.32373 0.33087 Eigenvalues --- 0.34078 0.36099 0.36514 0.36806 0.37377 Eigenvalues --- 0.39657 0.41113 0.44105 0.46964 0.57345 Eigenvalues --- 0.69480 1.18793 1.19529 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.44719 0.41816 0.25664 0.20843 0.19995 R12 D64 D67 D76 D84 1 0.17323 -0.14669 0.14363 -0.13538 0.13508 RFO step: Lambda0=6.879290902D-07 Lambda=-5.75205138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08943103 RMS(Int)= 0.00682991 Iteration 2 RMS(Cart)= 0.00663103 RMS(Int)= 0.00174230 Iteration 3 RMS(Cart)= 0.00003422 RMS(Int)= 0.00174200 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00174200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 -0.00044 0.00000 -0.01497 -0.01427 2.61858 R2 2.64042 0.00023 0.00000 0.00008 0.00146 2.64188 R3 2.07985 -0.00007 0.00000 0.00065 0.00065 2.08050 R4 4.09175 0.00019 0.00000 -0.03618 -0.03973 4.05201 R5 2.08348 -0.00022 0.00000 -0.00160 0.00084 2.08432 R6 2.81544 0.00067 0.00000 -0.00029 -0.00046 2.81498 R7 4.54893 0.00015 0.00000 -0.06240 -0.06141 4.48752 R8 2.63036 0.00101 0.00000 0.01105 0.01165 2.64201 R9 4.08343 0.00006 0.00000 0.05260 0.04921 4.13264 R10 2.08301 0.00010 0.00000 -0.00085 0.00155 2.08456 R11 2.81695 0.00014 0.00000 -0.00405 -0.00397 2.81298 R12 4.52484 0.00001 0.00000 0.07111 0.07192 4.59676 R13 2.08011 0.00005 0.00000 -0.00082 -0.00082 2.07928 R14 2.66119 0.00009 0.00000 -0.01121 -0.01259 2.64861 R15 4.83873 0.00010 0.00000 -0.03019 -0.03029 4.80844 R16 2.81267 0.00012 0.00000 0.00717 0.00716 2.81983 R17 2.06341 0.00036 0.00000 0.00876 0.01058 2.07398 R18 4.84042 0.00009 0.00000 0.04467 0.04474 4.88516 R19 2.81561 -0.00004 0.00000 -0.00514 -0.00521 2.81040 R20 2.06608 0.00003 0.00000 0.00022 0.00189 2.06796 R21 2.12183 -0.00006 0.00000 -0.00108 -0.00108 2.12075 R22 2.12757 -0.00004 0.00000 0.00118 0.00118 2.12875 R23 2.87847 -0.00008 0.00000 0.00127 0.00114 2.87961 R24 2.12065 -0.00001 0.00000 0.00050 0.00050 2.12116 R25 2.12842 -0.00001 0.00000 -0.00019 -0.00019 2.12822 R26 2.30674 -0.00009 0.00000 -0.00070 -0.00070 2.30604 R27 2.66331 -0.00007 0.00000 -0.00231 -0.00219 2.66112 R28 2.30648 -0.00010 0.00000 -0.00003 -0.00003 2.30645 R29 2.66199 0.00007 0.00000 0.00318 0.00326 2.66526 A1 2.06155 0.00018 0.00000 0.01080 0.00954 2.07109 A2 2.10887 -0.00012 0.00000 -0.00573 -0.00507 2.10380 A3 2.10068 -0.00007 0.00000 -0.00598 -0.00562 2.09506 A4 1.69874 -0.00007 0.00000 -0.02001 -0.01936 1.67938 A5 2.09597 -0.00024 0.00000 -0.01926 -0.01962 2.07635 A6 2.08699 0.00001 0.00000 0.01243 0.01230 2.09930 A7 2.16907 -0.00001 0.00000 -0.01385 -0.01797 2.15110 A8 1.65307 0.00003 0.00000 0.01610 0.01312 1.66619 A9 2.03101 0.00024 0.00000 0.00820 0.00905 2.04007 A10 1.44066 -0.00002 0.00000 -0.04486 -0.04406 1.39660 A11 1.42801 0.00009 0.00000 0.05985 0.06012 1.48814 A12 1.68236 -0.00011 0.00000 0.01385 0.01410 1.69646 A13 2.09091 0.00028 0.00000 0.02006 0.01983 2.11074 A14 2.09940 -0.00007 0.00000 -0.01358 -0.01364 2.08576 A15 2.15097 -0.00010 0.00000 0.01638 0.01206 2.16302 A16 1.65106 0.00016 0.00000 -0.01005 -0.01269 1.63836 A17 2.02895 -0.00023 0.00000 -0.00783 -0.00714 2.02180 A18 1.40918 -0.00007 0.00000 0.04299 0.04379 1.45297 A19 1.46313 0.00012 0.00000 -0.05729 -0.05688 1.40625 A20 2.06493 -0.00022 0.00000 -0.00750 -0.00873 2.05620 A21 2.09942 0.00006 0.00000 0.00273 0.00306 2.10248 A22 2.10547 0.00017 0.00000 0.00695 0.00754 2.11301 A23 1.88062 0.00011 0.00000 0.00280 -0.00236 1.87826 A24 1.71952 0.00003 0.00000 0.05860 0.06025 1.77977 A25 2.32004 0.00005 0.00000 0.00967 0.00108 2.32113 A26 1.86815 0.00010 0.00000 0.00047 0.00050 1.86864 A27 2.20219 -0.00001 0.00000 -0.00183 0.00026 2.20245 A28 1.52738 0.00000 0.00000 0.08919 0.09093 1.61831 A29 1.31268 -0.00006 0.00000 -0.05884 -0.05705 1.25564 A30 2.10957 -0.00011 0.00000 -0.01709 -0.01930 2.09027 A31 1.87271 -0.00004 0.00000 0.00813 0.00308 1.87578 A32 1.76979 0.00001 0.00000 -0.06183 -0.05996 1.70982 A33 2.31239 -0.00003 0.00000 0.00604 -0.00240 2.31000 A34 1.86700 -0.00012 0.00000 0.00345 0.00362 1.87062 A35 2.19997 0.00010 0.00000 0.00130 0.00344 2.20341 A36 1.60712 0.00009 0.00000 -0.09422 -0.09195 1.51516 A37 1.27039 -0.00009 0.00000 0.05314 0.05450 1.32489 A38 2.09861 0.00006 0.00000 0.01356 0.01114 2.10975 A39 1.91764 0.00008 0.00000 -0.00190 -0.00101 1.91663 A40 1.87876 0.00000 0.00000 -0.00324 -0.00248 1.87629 A41 1.98238 0.00002 0.00000 0.00461 0.00183 1.98421 A42 1.85770 -0.00002 0.00000 0.00137 0.00091 1.85861 A43 1.91835 -0.00007 0.00000 0.00591 0.00575 1.92410 A44 1.90441 -0.00001 0.00000 -0.00722 -0.00532 1.89909 A45 1.98010 0.00005 0.00000 0.00209 -0.00053 1.97957 A46 1.92310 0.00016 0.00000 0.00282 0.00368 1.92678 A47 1.87409 -0.00010 0.00000 -0.00266 -0.00193 1.87216 A48 1.92012 -0.00016 0.00000 -0.00204 -0.00231 1.91781 A49 1.90322 0.00007 0.00000 0.00166 0.00358 1.90681 A50 1.85859 -0.00001 0.00000 -0.00217 -0.00260 1.85599 A51 2.35231 0.00006 0.00000 -0.00026 -0.00017 2.35214 A52 1.90273 -0.00010 0.00000 -0.00242 -0.00265 1.90008 A53 2.02812 0.00004 0.00000 0.00265 0.00278 2.03090 A54 2.35189 -0.00003 0.00000 0.00161 0.00176 2.35364 A55 1.90252 0.00007 0.00000 -0.00034 -0.00070 1.90182 A56 2.02875 -0.00004 0.00000 -0.00131 -0.00111 2.02763 A57 1.88429 0.00004 0.00000 -0.00085 -0.00100 1.88329 D1 -1.14715 0.00005 0.00000 -0.01575 -0.01231 -1.15946 D2 -2.95392 0.00013 0.00000 -0.00029 0.00099 -2.95293 D3 0.59273 0.00004 0.00000 -0.00601 -0.00589 0.58684 D4 -1.16802 -0.00009 0.00000 -0.09012 -0.08775 -1.25577 D5 1.82862 0.00000 0.00000 -0.02250 -0.02051 1.80811 D6 0.02185 0.00008 0.00000 -0.00705 -0.00720 0.01464 D7 -2.71468 -0.00001 0.00000 -0.01277 -0.01409 -2.72877 D8 1.80775 -0.00014 0.00000 -0.09688 -0.09595 1.71180 D9 0.01617 -0.00010 0.00000 -0.03662 -0.03649 -0.02032 D10 2.98396 0.00001 0.00000 -0.02192 -0.02333 2.96064 D11 -2.96041 -0.00004 0.00000 -0.02991 -0.02838 -2.98879 D12 0.00738 0.00006 0.00000 -0.01521 -0.01522 -0.00783 D13 0.94764 0.00028 0.00000 0.14376 0.14350 1.09113 D14 -0.99039 0.00013 0.00000 0.11898 0.11868 -0.87171 D15 -1.15828 0.00028 0.00000 0.13130 0.13179 -1.02648 D16 -3.09630 0.00013 0.00000 0.10652 0.10697 -2.98933 D17 -0.61219 -0.00003 0.00000 0.09516 0.09444 -0.51775 D18 -2.77373 0.00003 0.00000 0.09414 0.09503 -2.67869 D19 1.49203 0.00001 0.00000 0.09672 0.09728 1.58931 D20 1.15385 -0.00010 0.00000 0.08384 0.08215 1.23600 D21 -1.00769 -0.00004 0.00000 0.08281 0.08274 -0.92494 D22 -3.02511 -0.00006 0.00000 0.08539 0.08499 -2.94012 D23 2.91981 -0.00001 0.00000 0.09593 0.09421 3.01402 D24 0.75827 0.00004 0.00000 0.09491 0.09480 0.85307 D25 -1.25916 0.00003 0.00000 0.09749 0.09705 -1.16211 D26 1.56836 0.00002 0.00000 0.11712 0.11413 1.68249 D27 -0.59318 0.00007 0.00000 0.11610 0.11473 -0.47845 D28 -2.61060 0.00006 0.00000 0.11867 0.11697 -2.49363 D29 1.14935 0.00012 0.00000 -0.01098 -0.01437 1.13498 D30 -1.81782 0.00003 0.00000 -0.02529 -0.02714 -1.84496 D31 2.95106 0.00011 0.00000 0.00088 -0.00068 2.95038 D32 -0.01610 0.00002 0.00000 -0.01343 -0.01345 -0.02955 D33 -0.58098 0.00002 0.00000 -0.00478 -0.00509 -0.58607 D34 2.73504 -0.00008 0.00000 -0.01909 -0.01786 2.71718 D35 1.22601 0.00006 0.00000 -0.08454 -0.08678 1.13923 D36 -1.74116 -0.00003 0.00000 -0.09885 -0.09955 -1.84071 D37 -1.05814 0.00018 0.00000 0.14296 0.14287 -0.91527 D38 0.89670 0.00004 0.00000 0.12375 0.12356 1.02027 D39 1.05733 0.00012 0.00000 0.12955 0.12885 1.18618 D40 3.01217 -0.00002 0.00000 0.11034 0.10955 3.12172 D41 2.66715 0.00001 0.00000 0.10283 0.10178 2.76893 D42 -1.59994 0.00002 0.00000 0.10167 0.10097 -1.49897 D43 0.51045 0.00003 0.00000 0.09321 0.09369 0.60415 D44 0.91910 0.00006 0.00000 0.09522 0.09537 1.01447 D45 2.93520 0.00007 0.00000 0.09406 0.09455 3.02976 D46 -1.23759 0.00007 0.00000 0.08560 0.08728 -1.15031 D47 -0.85157 0.00003 0.00000 0.10346 0.10354 -0.74803 D48 1.16453 0.00004 0.00000 0.10230 0.10273 1.26726 D49 -3.00827 0.00004 0.00000 0.09384 0.09545 -2.91281 D50 0.48328 0.00007 0.00000 0.12366 0.12503 0.60831 D51 2.49938 0.00008 0.00000 0.12249 0.12422 2.62360 D52 -1.67341 0.00008 0.00000 0.11404 0.11694 -1.55647 D53 0.06372 -0.00012 0.00000 -0.16280 -0.16264 -0.09892 D54 0.08434 -0.00008 0.00000 -0.23175 -0.23082 -0.14648 D55 -1.82386 -0.00006 0.00000 -0.09787 -0.09791 -1.92177 D56 1.82636 -0.00015 0.00000 -0.13855 -0.13914 1.68722 D57 0.10266 -0.00014 0.00000 -0.23170 -0.23234 -0.12969 D58 0.12328 -0.00010 0.00000 -0.30065 -0.30052 -0.17725 D59 -1.78492 -0.00008 0.00000 -0.16678 -0.16761 -1.95253 D60 1.86530 -0.00017 0.00000 -0.20745 -0.20884 1.65646 D61 1.89839 -0.00001 0.00000 -0.09555 -0.09534 1.80305 D62 1.91900 0.00004 0.00000 -0.16450 -0.16351 1.75549 D63 0.01081 0.00006 0.00000 -0.03063 -0.03060 -0.01979 D64 -2.62215 -0.00003 0.00000 -0.07130 -0.07184 -2.69399 D65 -1.71909 -0.00008 0.00000 -0.13983 -0.13902 -1.85810 D66 -1.69847 -0.00003 0.00000 -0.20878 -0.20719 -1.90566 D67 2.67652 -0.00002 0.00000 -0.07491 -0.07428 2.60224 D68 0.04356 -0.00011 0.00000 -0.11558 -0.11552 -0.07196 D69 -1.21574 0.00010 0.00000 0.04134 0.03935 -1.17639 D70 1.93430 0.00011 0.00000 0.04690 0.04406 1.97836 D71 3.11942 -0.00006 0.00000 0.01538 0.01734 3.13676 D72 -0.01373 -0.00006 0.00000 0.02095 0.02206 0.00833 D73 -0.81799 0.00002 0.00000 0.06032 0.05876 -0.75923 D74 2.33205 0.00003 0.00000 0.06589 0.06348 2.39553 D75 0.42324 -0.00002 0.00000 0.05216 0.05172 0.47496 D76 -2.70991 -0.00002 0.00000 0.05772 0.05644 -2.65347 D77 1.18751 0.00007 0.00000 0.05300 0.05511 1.24263 D78 -1.96371 0.00005 0.00000 0.04621 0.04909 -1.91462 D79 -3.13651 -0.00001 0.00000 0.03764 0.03568 -3.10083 D80 -0.00455 -0.00004 0.00000 0.03085 0.02966 0.02511 D81 0.77528 0.00002 0.00000 0.07451 0.07613 0.85141 D82 -2.37594 0.00000 0.00000 0.06772 0.07011 -2.30584 D83 -0.46814 0.00009 0.00000 0.07143 0.07172 -0.39642 D84 2.66383 0.00006 0.00000 0.06464 0.06570 2.72952 D85 0.06843 -0.00010 0.00000 -0.12959 -0.12955 -0.06112 D86 2.23159 0.00001 0.00000 -0.12593 -0.12688 2.10471 D87 -2.01925 -0.00006 0.00000 -0.12873 -0.12926 -2.14851 D88 -2.08787 -0.00017 0.00000 -0.13496 -0.13398 -2.22185 D89 0.07528 -0.00006 0.00000 -0.13130 -0.13131 -0.05602 D90 2.10763 -0.00012 0.00000 -0.13410 -0.13369 1.97394 D91 2.16435 -0.00010 0.00000 -0.13580 -0.13525 2.02911 D92 -1.95567 0.00002 0.00000 -0.13213 -0.13258 -2.08825 D93 0.07667 -0.00005 0.00000 -0.13494 -0.13496 -0.05829 D94 0.01084 0.00003 0.00000 -0.00151 -0.00339 0.00745 D95 -3.12407 0.00004 0.00000 0.00290 0.00035 -3.12372 D96 -0.00408 0.00000 0.00000 -0.01767 -0.01568 -0.01976 D97 3.12988 -0.00002 0.00000 -0.02303 -0.02042 3.10946 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.425300 0.001800 NO RMS Displacement 0.091692 0.001200 NO Predicted change in Energy=-6.015157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671151 -0.708348 1.261647 2 6 0 1.107576 -1.333007 0.104291 3 6 0 1.093995 1.381332 0.171948 4 6 0 0.648350 0.688913 1.301820 5 6 0 -0.518263 -0.687179 -1.135584 6 6 0 -0.475513 0.712441 -1.196171 7 1 0 0.934333 2.468364 0.073430 8 1 0 0.960719 -2.420834 -0.003500 9 6 0 2.194931 0.810029 -0.651081 10 1 0 2.166931 1.251008 -1.682682 11 1 0 3.168573 1.138308 -0.189318 12 6 0 2.175814 -0.711757 -0.727511 13 1 0 2.079050 -1.039089 -1.796822 14 1 0 3.161614 -1.114388 -0.360867 15 6 0 -1.703947 -1.053613 -0.307021 16 6 0 -1.645580 1.221120 -0.432002 17 8 0 -2.205500 -2.104413 0.058219 18 8 0 -2.104462 2.327089 -0.195505 19 8 0 -2.354600 0.125832 0.103579 20 1 0 -0.156359 -1.380523 -1.905529 21 1 0 -0.019239 1.312080 -1.989759 22 1 0 0.197752 -1.290646 2.067203 23 1 0 0.152836 1.215115 2.131432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385691 0.000000 3 C 2.394369 2.715216 0.000000 4 C 1.398023 2.394394 1.398090 0.000000 5 C 2.676167 2.144234 2.930487 3.032418 0.000000 6 C 3.061756 2.895036 2.186897 2.739267 1.401584 7 H 3.401855 3.805441 1.103103 2.181095 3.678207 8 H 2.148734 1.102975 3.808544 3.387028 2.544516 9 C 2.878524 2.519034 1.488564 2.494074 3.136527 10 H 3.839988 3.315515 2.146585 3.395481 3.356510 11 H 3.428200 3.231302 2.119776 2.962596 4.221444 12 C 2.494147 1.489623 2.521979 2.900552 2.724918 13 H 3.383165 2.155082 3.271823 3.825503 2.703168 14 H 2.999971 2.117366 3.284442 3.511825 3.784732 15 C 2.867231 2.855153 3.739899 3.340369 1.492191 16 C 3.458112 3.793553 2.809928 2.924295 2.325398 17 O 3.416483 3.402008 4.801043 4.182543 2.506089 18 O 4.363622 4.878870 3.355534 3.536040 3.533495 19 O 3.345466 3.756977 3.670662 3.281852 2.359798 20 H 3.341795 2.374692 3.675205 3.900924 1.097504 21 H 3.889782 3.556858 2.432501 3.415920 2.230623 22 H 1.100954 2.163932 3.396279 2.169678 3.336869 23 H 2.173680 3.393193 2.180135 1.100309 3.839596 6 7 8 9 10 6 C 0.000000 7 H 2.585114 0.000000 8 H 3.647279 4.889874 0.000000 9 C 2.727255 2.205469 3.518682 0.000000 10 H 2.740303 2.466816 4.213909 1.122251 0.000000 11 H 3.804535 2.613410 4.192451 1.126486 1.801701 12 C 3.045902 3.506558 2.218466 1.523825 2.182860 13 H 3.155065 4.136477 2.525052 2.178392 2.294623 14 H 4.154965 4.240932 2.584270 2.173036 2.886467 15 C 2.327785 4.416965 3.010292 4.335065 4.710352 16 C 1.487200 2.909816 4.498915 3.868659 4.012523 17 O 3.535677 5.546987 3.182589 5.325492 5.779943 18 O 2.502378 3.053942 5.654642 4.581900 4.649134 19 O 2.358904 4.038000 4.181903 4.662174 4.990090 20 H 2.232834 4.463161 2.438816 3.449742 3.517427 21 H 1.094320 2.550106 4.340529 2.635652 2.208476 22 H 3.887834 4.318314 2.479366 3.973743 4.939566 23 H 3.423514 2.533129 4.293104 3.475144 4.313390 11 12 13 14 15 11 H 0.000000 12 C 2.167479 0.000000 13 H 2.917565 1.122469 0.000000 14 H 2.259230 1.126207 1.799883 0.000000 15 C 5.344139 3.917425 4.065807 4.866238 0.000000 16 C 4.820978 4.292597 4.565540 5.344977 2.278911 17 O 6.281494 4.663986 4.788889 5.473727 1.220302 18 O 5.405381 5.276209 5.603316 6.293065 3.406170 19 O 5.622841 4.681550 4.962441 5.672960 1.408202 20 H 4.510550 2.697036 2.263945 3.669571 2.248805 21 H 3.665233 3.241519 3.157220 4.319591 3.356538 22 H 4.451683 3.472501 4.305027 3.835501 3.051161 23 H 3.806108 3.997353 4.921679 4.548724 3.813243 16 17 18 19 20 16 C 0.000000 17 O 3.407785 0.000000 18 O 1.220521 4.439909 0.000000 19 O 1.410395 2.235683 2.235521 0.000000 20 H 3.340300 2.929044 4.523900 3.337347 0.000000 21 H 2.253856 4.543828 2.932192 3.353082 2.697407 22 H 3.994104 3.236333 4.848509 3.518057 3.989495 23 H 3.131379 4.569379 3.427319 3.403816 4.809365 21 22 23 21 H 0.000000 22 H 4.824957 0.000000 23 H 4.125922 2.506987 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 -0.879873 0.811004 1.375689 2 6 0 -1.343637 1.364627 0.193081 3 6 0 -1.264525 -1.341525 0.400156 4 6 0 -0.823286 -0.581397 1.487432 5 6 0 0.283589 0.693552 -1.031474 6 6 0 0.273609 -0.707944 -1.019436 7 1 0 -1.080037 -2.428185 0.355784 8 1 0 -1.223971 2.448546 0.027687 9 6 0 -2.387664 -0.839348 -0.437818 10 1 0 -2.360356 -1.332329 -1.445623 11 1 0 -3.348117 -1.165878 0.051958 12 6 0 -2.405714 0.676480 -0.592681 13 1 0 -2.328418 0.950222 -1.678511 14 1 0 -3.396803 1.074479 -0.235357 15 6 0 1.469119 1.129860 -0.237253 16 6 0 1.463721 -1.149034 -0.244299 17 8 0 1.949383 2.209539 0.067343 18 8 0 1.951418 -2.230304 0.043235 19 8 0 2.152168 -0.011297 0.225604 20 1 0 -0.103110 1.337525 -1.831647 21 1 0 -0.176817 -1.358292 -1.775545 22 1 0 -0.411784 1.445057 2.144434 23 1 0 -0.306365 -1.052301 2.336975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574157 0.8584826 0.6513930 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6715238719 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.509850589197E-01 A.U. after 15 cycles Convg = 0.4474D-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 -0.003173541 0.003886808 0.007404804 2 6 0.002232977 -0.004791068 -0.003494701 3 6 -0.001879671 -0.002887349 0.005977208 4 6 0.003070610 0.005315400 -0.006596682 5 6 -0.000734528 -0.007469616 -0.004296071 6 6 -0.000235503 0.005689435 -0.000638643 7 1 -0.000999521 -0.001145347 0.001231102 8 1 0.001204047 -0.000267293 -0.001452959 9 6 0.001169021 -0.000962214 -0.000631111 10 1 0.000488947 -0.000625810 -0.000378845 11 1 -0.000107771 0.000330479 -0.000049701 12 6 0.000535772 0.000246452 -0.000593369 13 1 -0.000495663 -0.000179636 0.000188839 14 1 0.000174895 0.000486748 -0.000116054 15 6 0.000099363 0.000629708 -0.000061237 16 6 -0.000402184 0.000388913 0.000494842 17 8 0.000004289 0.000018457 -0.000043783 18 8 0.000107447 0.000054859 0.000302684 19 8 -0.000089024 -0.000042864 -0.000113210 20 1 -0.000214463 0.001583089 0.001639168 21 1 -0.000484926 -0.000312476 0.001392968 22 1 -0.000248034 -0.000024534 0.000381771 23 1 -0.000022538 0.000077857 -0.000547021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007469616 RMS 0.002340720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007787088 RMS 0.001031797 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 17 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 --- -0.04946 0.00075 0.00183 0.00630 0.00682 Eigenvalues --- 0.00843 0.00963 0.01075 0.01236 0.01484 Eigenvalues --- 0.01608 0.01703 0.02037 0.02142 0.02315 Eigenvalues --- 0.02578 0.02686 0.03001 0.03254 0.03271 Eigenvalues --- 0.03376 0.03715 0.04605 0.05138 0.05410 Eigenvalues --- 0.05774 0.05976 0.06047 0.06665 0.06686 Eigenvalues --- 0.07340 0.09200 0.09989 0.10026 0.10192 Eigenvalues --- 0.12505 0.14462 0.15652 0.16646 0.21707 Eigenvalues --- 0.23838 0.24777 0.25814 0.26240 0.28333 Eigenvalues --- 0.29828 0.30805 0.32290 0.32372 0.33082 Eigenvalues --- 0.34100 0.36101 0.36509 0.36809 0.37395 Eigenvalues --- 0.39657 0.41106 0.44147 0.46943 0.57362 Eigenvalues --- 0.69431 1.18793 1.19529 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.44447 -0.42118 -0.25534 -0.21193 -0.19946 R12 D64 D67 D84 D7 1 -0.17689 0.14965 -0.13909 -0.13711 0.13152 RFO step: Lambda0=2.016620473D-05 Lambda=-9.69497856D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02681936 RMS(Int)= 0.00039531 Iteration 2 RMS(Cart)= 0.00050644 RMS(Int)= 0.00014982 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61858 0.00779 0.00000 0.01892 0.01896 2.63753 R2 2.64188 0.00087 0.00000 -0.00137 -0.00131 2.64057 R3 2.08050 0.00040 0.00000 -0.00083 -0.00083 2.07967 R4 4.05201 0.00074 0.00000 0.03105 0.03078 4.08279 R5 2.08432 0.00039 0.00000 -0.00146 -0.00126 2.08307 R6 2.81498 0.00050 0.00000 0.00413 0.00413 2.81911 R7 4.48752 0.00016 0.00000 0.03725 0.03747 4.52498 R8 2.64201 -0.00704 0.00000 -0.01133 -0.01131 2.63070 R9 4.13264 0.00097 0.00000 -0.03750 -0.03779 4.09485 R10 2.08456 -0.00094 0.00000 -0.00264 -0.00245 2.08211 R11 2.81298 0.00238 0.00000 0.00305 0.00312 2.81610 R12 4.59676 -0.00019 0.00000 -0.04697 -0.04680 4.54996 R13 2.07928 -0.00037 0.00000 0.00054 0.00054 2.07982 R14 2.64861 0.00433 0.00000 0.01455 0.01440 2.66301 R15 4.80844 0.00023 0.00000 0.03462 0.03449 4.84293 R16 2.81983 -0.00021 0.00000 -0.00451 -0.00450 2.81533 R17 2.07398 -0.00201 0.00000 -0.00913 -0.00906 2.06492 R18 4.88516 -0.00020 0.00000 -0.04140 -0.04147 4.84369 R19 2.81040 0.00041 0.00000 0.00266 0.00265 2.81306 R20 2.06796 -0.00154 0.00000 -0.00335 -0.00329 2.06468 R21 2.12075 0.00009 0.00000 -0.00016 -0.00016 2.12059 R22 2.12875 -0.00002 0.00000 -0.00037 -0.00037 2.12838 R23 2.87961 0.00002 0.00000 -0.00178 -0.00169 2.87792 R24 2.12116 -0.00008 0.00000 0.00034 0.00034 2.12150 R25 2.12822 -0.00006 0.00000 -0.00070 -0.00070 2.12752 R26 2.30604 -0.00003 0.00000 0.00039 0.00039 2.30642 R27 2.66112 0.00055 0.00000 0.00065 0.00065 2.66177 R28 2.30645 0.00007 0.00000 0.00014 0.00014 2.30659 R29 2.66526 0.00030 0.00000 -0.00226 -0.00227 2.66299 A1 2.07109 -0.00200 0.00000 -0.00948 -0.00949 2.06160 A2 2.10380 0.00121 0.00000 0.00328 0.00328 2.10708 A3 2.09506 0.00079 0.00000 0.00712 0.00709 2.10215 A4 1.67938 -0.00012 0.00000 0.00521 0.00530 1.68468 A5 2.07635 0.00210 0.00000 0.02201 0.02184 2.09819 A6 2.09930 -0.00120 0.00000 -0.00442 -0.00440 2.09489 A7 2.15110 -0.00051 0.00000 0.00337 0.00284 2.15394 A8 1.66619 0.00026 0.00000 -0.01128 -0.01165 1.65453 A9 2.04007 -0.00083 0.00000 -0.01704 -0.01688 2.02318 A10 1.39660 -0.00029 0.00000 0.01614 0.01603 1.41263 A11 1.48814 0.00039 0.00000 -0.02574 -0.02572 1.46242 A12 1.69646 0.00081 0.00000 0.00190 0.00189 1.69835 A13 2.11074 -0.00179 0.00000 -0.02259 -0.02268 2.08805 A14 2.08576 0.00068 0.00000 0.00263 0.00258 2.08834 A15 2.16302 0.00045 0.00000 0.00601 0.00556 2.16859 A16 1.63836 -0.00039 0.00000 0.01449 0.01419 1.65255 A17 2.02180 0.00110 0.00000 0.01551 0.01560 2.03740 A18 1.45297 0.00009 0.00000 -0.01222 -0.01227 1.44070 A19 1.40625 0.00000 0.00000 0.02544 0.02539 1.43164 A20 2.05620 0.00230 0.00000 0.00883 0.00881 2.06501 A21 2.10248 -0.00080 0.00000 -0.00334 -0.00336 2.09911 A22 2.11301 -0.00149 0.00000 -0.00596 -0.00595 2.10706 A23 1.87826 -0.00077 0.00000 -0.00371 -0.00421 1.87405 A24 1.77977 0.00047 0.00000 -0.01539 -0.01528 1.76448 A25 2.32113 -0.00069 0.00000 -0.00713 -0.00767 2.31346 A26 1.86864 -0.00091 0.00000 -0.00258 -0.00256 1.86608 A27 2.20245 0.00045 0.00000 -0.00357 -0.00345 2.19899 A28 1.61831 0.00098 0.00000 -0.01648 -0.01642 1.60188 A29 1.25564 -0.00013 0.00000 0.01704 0.01715 1.27279 A30 2.09027 0.00058 0.00000 0.01199 0.01186 2.10213 A31 1.87578 0.00004 0.00000 0.00461 0.00416 1.87995 A32 1.70982 0.00009 0.00000 0.01680 0.01694 1.72676 A33 2.31000 -0.00015 0.00000 0.00909 0.00862 2.31862 A34 1.87062 0.00004 0.00000 -0.00224 -0.00226 1.86836 A35 2.20341 0.00002 0.00000 -0.00093 -0.00082 2.20259 A36 1.51516 -0.00005 0.00000 0.01956 0.01966 1.53482 A37 1.32489 0.00008 0.00000 -0.01433 -0.01424 1.31065 A38 2.10975 -0.00001 0.00000 -0.00304 -0.00318 2.10657 A39 1.91663 0.00061 0.00000 0.01049 0.01049 1.92712 A40 1.87629 -0.00034 0.00000 -0.00387 -0.00385 1.87243 A41 1.98421 0.00020 0.00000 -0.00497 -0.00499 1.97922 A42 1.85861 -0.00006 0.00000 -0.00142 -0.00141 1.85720 A43 1.92410 -0.00055 0.00000 -0.00599 -0.00599 1.91810 A44 1.89909 0.00012 0.00000 0.00599 0.00602 1.90511 A45 1.97957 0.00012 0.00000 0.00528 0.00518 1.98475 A46 1.92678 -0.00051 0.00000 -0.01050 -0.01046 1.91632 A47 1.87216 0.00042 0.00000 0.00603 0.00605 1.87822 A48 1.91781 0.00037 0.00000 0.00051 0.00050 1.91831 A49 1.90681 -0.00053 0.00000 -0.00387 -0.00383 1.90298 A50 1.85599 0.00012 0.00000 0.00258 0.00258 1.85857 A51 2.35214 -0.00022 0.00000 -0.00065 -0.00064 2.35150 A52 1.90008 0.00041 0.00000 0.00319 0.00317 1.90325 A53 2.03090 -0.00018 0.00000 -0.00251 -0.00250 2.02841 A54 2.35364 0.00026 0.00000 -0.00112 -0.00110 2.35254 A55 1.90182 -0.00038 0.00000 0.00072 0.00068 1.90250 A56 2.02763 0.00013 0.00000 0.00047 0.00048 2.02811 A57 1.88329 0.00086 0.00000 0.00128 0.00124 1.88453 D1 -1.15946 -0.00037 0.00000 0.00602 0.00647 -1.15299 D2 -2.95293 -0.00036 0.00000 -0.00723 -0.00714 -2.96007 D3 0.58684 -0.00040 0.00000 -0.00502 -0.00495 0.58189 D4 -1.25577 0.00046 0.00000 0.03293 0.03312 -1.22266 D5 1.80811 -0.00027 0.00000 0.01271 0.01299 1.82111 D6 0.01464 -0.00026 0.00000 -0.00055 -0.00062 0.01403 D7 -2.72877 -0.00030 0.00000 0.00167 0.00158 -2.72720 D8 1.71180 0.00056 0.00000 0.03961 0.03964 1.75144 D9 -0.02032 0.00013 0.00000 0.01325 0.01326 -0.00706 D10 2.96064 0.00010 0.00000 0.00946 0.00930 2.96994 D11 -2.98879 -0.00001 0.00000 0.00698 0.00714 -2.98165 D12 -0.00783 -0.00004 0.00000 0.00319 0.00318 -0.00465 D13 1.09113 -0.00168 0.00000 -0.04560 -0.04554 1.04559 D14 -0.87171 -0.00060 0.00000 -0.03476 -0.03477 -0.90648 D15 -1.02648 -0.00049 0.00000 -0.03992 -0.03980 -1.06628 D16 -2.98933 0.00060 0.00000 -0.02908 -0.02903 -3.01836 D17 -0.51775 0.00065 0.00000 -0.01124 -0.01129 -0.52904 D18 -2.67869 0.00046 0.00000 -0.00771 -0.00769 -2.68638 D19 1.58931 0.00035 0.00000 -0.00867 -0.00865 1.58066 D20 1.23600 0.00042 0.00000 -0.01292 -0.01302 1.22298 D21 -0.92494 0.00023 0.00000 -0.00939 -0.00942 -0.93436 D22 -2.94012 0.00012 0.00000 -0.01035 -0.01038 -2.95050 D23 3.01402 -0.00004 0.00000 -0.01765 -0.01764 2.99637 D24 0.85307 -0.00023 0.00000 -0.01411 -0.01404 0.83903 D25 -1.16211 -0.00034 0.00000 -0.01507 -0.01500 -1.17711 D26 1.68249 -0.00009 0.00000 -0.02566 -0.02583 1.65666 D27 -0.47845 -0.00028 0.00000 -0.02212 -0.02223 -0.50068 D28 -2.49363 -0.00039 0.00000 -0.02309 -0.02319 -2.51682 D29 1.13498 0.00010 0.00000 0.00809 0.00768 1.14265 D30 -1.84496 0.00006 0.00000 0.01164 0.01140 -1.83356 D31 2.95038 -0.00027 0.00000 -0.00110 -0.00138 2.94901 D32 -0.02955 -0.00031 0.00000 0.00245 0.00234 -0.02721 D33 -0.58607 -0.00006 0.00000 -0.01053 -0.01063 -0.59669 D34 2.71718 -0.00010 0.00000 -0.00698 -0.00691 2.71028 D35 1.13923 0.00076 0.00000 0.03073 0.03067 1.16989 D36 -1.84071 0.00072 0.00000 0.03428 0.03439 -1.80632 D37 -0.91527 -0.00127 0.00000 -0.04413 -0.04419 -0.95946 D38 1.02027 -0.00119 0.00000 -0.03875 -0.03875 0.98152 D39 1.18618 -0.00053 0.00000 -0.03846 -0.03852 1.14766 D40 3.12172 -0.00044 0.00000 -0.03308 -0.03308 3.08864 D41 2.76893 0.00029 0.00000 -0.00925 -0.00927 2.75966 D42 -1.49897 0.00036 0.00000 -0.00759 -0.00762 -1.50659 D43 0.60415 0.00039 0.00000 -0.00585 -0.00582 0.59832 D44 1.01447 -0.00053 0.00000 -0.02043 -0.02036 0.99411 D45 3.02976 -0.00047 0.00000 -0.01878 -0.01870 3.01106 D46 -1.15031 -0.00043 0.00000 -0.01704 -0.01690 -1.16722 D47 -0.74803 -0.00015 0.00000 -0.02646 -0.02659 -0.77462 D48 1.26726 -0.00008 0.00000 -0.02481 -0.02493 1.24232 D49 -2.91281 -0.00005 0.00000 -0.02307 -0.02314 -2.93595 D50 0.60831 -0.00035 0.00000 -0.03120 -0.03110 0.57721 D51 2.62360 -0.00028 0.00000 -0.02954 -0.02944 2.59416 D52 -1.55647 -0.00025 0.00000 -0.02780 -0.02765 -1.58412 D53 -0.09892 0.00021 0.00000 0.04999 0.04999 -0.04893 D54 -0.14648 -0.00003 0.00000 0.06081 0.06100 -0.08548 D55 -1.92177 0.00009 0.00000 0.03020 0.03020 -1.89157 D56 1.68722 -0.00001 0.00000 0.04472 0.04466 1.73188 D57 -0.12969 0.00001 0.00000 0.06266 0.06248 -0.06721 D58 -0.17725 -0.00024 0.00000 0.07348 0.07349 -0.10376 D59 -1.95253 -0.00012 0.00000 0.04287 0.04268 -1.90985 D60 1.65646 -0.00022 0.00000 0.05740 0.05714 1.71360 D61 1.80305 0.00001 0.00000 0.02977 0.02978 1.83284 D62 1.75549 -0.00023 0.00000 0.04059 0.04080 1.79629 D63 -0.01979 -0.00012 0.00000 0.00998 0.00999 -0.00980 D64 -2.69399 -0.00022 0.00000 0.02451 0.02445 -2.66954 D65 -1.85810 0.00036 0.00000 0.04499 0.04505 -1.81306 D66 -1.90566 0.00012 0.00000 0.05581 0.05606 -1.84961 D67 2.60224 0.00023 0.00000 0.02520 0.02525 2.62749 D68 -0.07196 0.00013 0.00000 0.03972 0.03971 -0.03225 D69 -1.17639 -0.00059 0.00000 -0.00936 -0.00955 -1.18594 D70 1.97836 -0.00074 0.00000 -0.01367 -0.01394 1.96443 D71 3.13676 0.00039 0.00000 0.00217 0.00233 3.13909 D72 0.00833 0.00024 0.00000 -0.00213 -0.00206 0.00627 D73 -0.75923 -0.00025 0.00000 -0.01504 -0.01510 -0.77432 D74 2.39553 -0.00040 0.00000 -0.01934 -0.01948 2.37605 D75 0.47496 0.00008 0.00000 -0.00675 -0.00682 0.46815 D76 -2.65347 -0.00007 0.00000 -0.01105 -0.01120 -2.66467 D77 1.24263 -0.00021 0.00000 -0.03201 -0.03178 1.21084 D78 -1.91462 -0.00014 0.00000 -0.02556 -0.02527 -1.93989 D79 -3.10083 -0.00012 0.00000 -0.02116 -0.02132 -3.12215 D80 0.02511 -0.00006 0.00000 -0.01470 -0.01481 0.01031 D81 0.85141 0.00005 0.00000 -0.03770 -0.03758 0.81383 D82 -2.30584 0.00012 0.00000 -0.03124 -0.03107 -2.33690 D83 -0.39642 -0.00002 0.00000 -0.03408 -0.03408 -0.43049 D84 2.72952 0.00005 0.00000 -0.02762 -0.02756 2.70196 D85 -0.06112 0.00040 0.00000 0.01614 0.01614 -0.04498 D86 2.10471 0.00011 0.00000 0.00660 0.00658 2.11129 D87 -2.14851 0.00016 0.00000 0.00777 0.00777 -2.14075 D88 -2.22185 -0.00013 0.00000 0.01062 0.01063 -2.21122 D89 -0.05602 -0.00042 0.00000 0.00109 0.00107 -0.05495 D90 1.97394 -0.00038 0.00000 0.00226 0.00226 1.97620 D91 2.02911 0.00018 0.00000 0.01223 0.01225 2.04135 D92 -2.08825 -0.00012 0.00000 0.00270 0.00268 -2.08557 D93 -0.05829 -0.00007 0.00000 0.00387 0.00387 -0.05441 D94 0.00745 -0.00028 0.00000 -0.00709 -0.00724 0.00021 D95 -3.12372 -0.00040 0.00000 -0.01050 -0.01071 -3.13443 D96 -0.01976 0.00020 0.00000 0.01324 0.01342 -0.00634 D97 3.10946 0.00025 0.00000 0.01833 0.01856 3.12802 Item Value Threshold Converged? Maximum Force 0.007787 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.150779 0.001800 NO RMS Displacement 0.026804 0.001200 NO Predicted change in Energy=-5.158374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660564 -0.688846 1.278186 2 6 0 1.099274 -1.335893 0.121940 3 6 0 1.099393 1.379465 0.153274 4 6 0 0.657463 0.708430 1.290099 5 6 0 -0.513377 -0.676126 -1.155524 6 6 0 -0.481049 0.732485 -1.180549 7 1 0 0.938329 2.465833 0.064724 8 1 0 0.957889 -2.423039 0.006994 9 6 0 2.197789 0.795521 -0.667260 10 1 0 2.169248 1.208490 -1.710286 11 1 0 3.171117 1.138204 -0.215893 12 6 0 2.176032 -0.726606 -0.711639 13 1 0 2.078671 -1.076773 -1.773828 14 1 0 3.161726 -1.119017 -0.334906 15 6 0 -1.700185 -1.068218 -0.344798 16 6 0 -1.653939 1.209933 -0.398042 17 8 0 -2.196369 -2.130786 -0.006586 18 8 0 -2.110797 2.306030 -0.115716 19 8 0 -2.361784 0.095237 0.094133 20 1 0 -0.129798 -1.341183 -1.933071 21 1 0 -0.043860 1.354043 -1.965574 22 1 0 0.182048 -1.254500 2.091935 23 1 0 0.171779 1.255151 2.112603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.394976 2.715539 0.000000 4 C 1.397330 2.395631 1.392106 0.000000 5 C 2.702081 2.160521 2.922230 3.044492 0.000000 6 C 3.060857 2.910686 2.166902 2.720458 1.409204 7 H 3.391407 3.805561 1.101807 2.160762 3.669926 8 H 2.170658 1.102311 3.807947 3.397457 2.562768 9 C 2.889838 2.524380 1.490215 2.492276 3.123230 10 H 3.847984 3.312972 2.155615 3.396742 3.325058 11 H 3.445760 3.244660 2.118143 2.961616 4.213097 12 C 2.501495 1.491808 2.518484 2.893499 2.726262 13 H 3.387670 2.149488 3.271974 3.820266 2.694722 14 H 3.007146 2.123547 3.276270 3.500219 3.791563 15 C 2.889833 2.850696 3.751915 3.374592 1.489808 16 C 3.431039 3.785736 2.813100 2.905840 2.330639 17 O 3.448462 3.392586 4.817620 4.229290 2.503709 18 O 4.311924 4.860519 3.352044 3.491691 3.539238 19 O 3.339364 3.745374 3.692219 3.304874 2.360773 20 H 3.370815 2.394519 3.642207 3.899939 1.092710 21 H 3.897639 3.591689 2.407735 3.392355 2.235668 22 H 1.100513 2.174582 3.396719 2.173029 3.371071 23 H 2.171241 3.396541 2.171381 1.100594 3.857450 6 7 8 9 10 6 C 0.000000 7 H 2.563169 0.000000 8 H 3.665806 4.889252 0.000000 9 C 2.728299 2.216299 3.514413 0.000000 10 H 2.744317 2.499346 4.195765 1.122169 0.000000 11 H 3.799143 2.612793 4.198870 1.126290 1.800525 12 C 3.067394 3.510885 2.208663 1.522929 2.177600 13 H 3.190229 4.150989 2.497981 2.178111 2.287941 14 H 4.172887 4.237257 2.583460 2.169121 2.879926 15 C 2.329658 4.429332 3.004106 4.332633 4.692597 16 C 1.488605 2.917411 4.492682 3.883301 4.042121 17 O 3.538196 5.564199 3.167797 5.320562 5.754300 18 O 2.503196 3.058638 5.638793 4.598887 4.697449 19 O 2.359674 4.063414 4.167677 4.675449 5.002550 20 H 2.233779 4.430062 2.473323 3.403740 3.440360 21 H 1.092581 2.514534 4.377314 2.650011 2.232533 22 H 3.885481 4.303768 2.512845 3.984840 4.946935 23 H 3.397678 2.499432 4.310527 3.470391 4.313530 11 12 13 14 15 11 H 0.000000 12 C 2.171053 0.000000 13 H 2.920055 1.122650 0.000000 14 H 2.260375 1.125836 1.801469 0.000000 15 C 5.349251 3.908495 4.040043 4.862186 0.000000 16 C 4.829026 4.303163 4.588485 5.349638 2.279243 17 O 6.288084 4.646150 4.744476 5.462660 1.220506 18 O 5.410404 5.284782 5.634211 6.291144 3.406851 19 O 5.638872 4.681503 4.957874 5.671653 1.408545 20 H 4.471252 2.680756 2.229933 3.665736 2.250164 21 H 3.666612 3.290802 3.232765 4.364732 3.352265 22 H 4.470529 3.480614 4.309627 3.845308 3.084666 23 H 3.798894 3.990080 4.917159 4.535058 3.865373 16 17 18 19 20 16 C 0.000000 17 O 3.407032 0.000000 18 O 1.220597 4.438983 0.000000 19 O 1.409194 2.234431 2.234869 0.000000 20 H 3.344775 2.933519 4.530928 3.339853 0.000000 21 H 2.251728 4.540370 2.932658 3.346604 2.696792 22 H 3.955283 3.290673 4.775797 3.504865 4.037999 23 H 3.104615 4.643668 3.358558 3.440722 4.816574 21 22 23 21 H 0.000000 22 H 4.828965 0.000000 23 H 4.085072 2.509757 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 -0.863272 0.752078 1.416177 2 6 0 -1.325094 1.366835 0.251343 3 6 0 -1.281289 -1.346864 0.341183 4 6 0 -0.837617 -0.644386 1.458160 5 6 0 0.283685 0.705035 -1.029947 6 6 0 0.273692 -0.704122 -1.024241 7 1 0 -1.103802 -2.432218 0.274229 8 1 0 -1.202456 2.453325 0.111388 9 6 0 -2.397939 -0.798319 -0.479142 10 1 0 -2.374331 -1.233352 -1.513285 11 1 0 -3.360581 -1.146454 -0.009406 12 6 0 -2.401105 0.722638 -0.556558 13 1 0 -2.321149 1.051137 -1.627089 14 1 0 -3.388735 1.107514 -0.177132 15 6 0 1.472957 1.133359 -0.241469 16 6 0 1.462691 -1.145858 -0.245077 17 8 0 1.955742 2.210734 0.068076 18 8 0 1.940180 -2.228204 0.055566 19 8 0 2.157965 -0.009682 0.214844 20 1 0 -0.119109 1.346896 -1.817212 21 1 0 -0.162137 -1.349422 -1.790643 22 1 0 -0.384909 1.342772 2.212027 23 1 0 -0.334139 -1.165361 2.286653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566788 0.8576430 0.6509547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5417511099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.514131571844E-01 A.U. after 15 cycles Convg = 0.2522D-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 0.001135556 -0.001105114 -0.002663985 2 6 -0.000292605 0.002008316 0.001648662 3 6 0.000182412 0.000279743 -0.000746111 4 6 -0.000574403 -0.001227443 0.001139871 5 6 0.000303028 0.001021921 -0.000115413 6 6 -0.000125810 -0.000484038 0.000982012 7 1 0.000353496 0.000399787 -0.000693249 8 1 -0.000412029 0.000157666 0.000419783 9 6 -0.000066825 -0.000101007 0.000075132 10 1 -0.000293660 0.000151791 0.000085101 11 1 0.000102054 -0.000101079 -0.000089521 12 6 -0.000495467 -0.000360470 0.000249482 13 1 0.000260028 0.000012390 -0.000051464 14 1 -0.000074912 -0.000084794 0.000102733 15 6 0.000103884 -0.000180614 -0.000125350 16 6 0.000054580 -0.000122226 -0.000131769 17 8 -0.000127157 -0.000087982 -0.000102539 18 8 -0.000001842 0.000046550 0.000000221 19 8 0.000098986 0.000055691 0.000219135 20 1 0.000194027 -0.000326381 -0.000035114 21 1 -0.000101536 -0.000001418 -0.000054854 22 1 -0.000017171 0.000037997 -0.000120256 23 1 -0.000204634 0.000010713 0.000007493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663985 RMS 0.000600177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002722088 RMS 0.000272811 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 17 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 --- -0.04914 -0.00198 0.00190 0.00649 0.00681 Eigenvalues --- 0.00840 0.00974 0.01073 0.01248 0.01503 Eigenvalues --- 0.01592 0.01697 0.02037 0.02138 0.02307 Eigenvalues --- 0.02579 0.02717 0.02997 0.03255 0.03264 Eigenvalues --- 0.03376 0.03718 0.04611 0.05180 0.05446 Eigenvalues --- 0.05814 0.06038 0.06122 0.06667 0.06684 Eigenvalues --- 0.07348 0.09199 0.10002 0.10042 0.10197 Eigenvalues --- 0.12518 0.14468 0.15677 0.16668 0.21793 Eigenvalues --- 0.23856 0.24822 0.25839 0.26260 0.28351 Eigenvalues --- 0.29840 0.30816 0.32290 0.32373 0.33090 Eigenvalues --- 0.34230 0.36107 0.36536 0.36831 0.37401 Eigenvalues --- 0.39691 0.41122 0.44488 0.47669 0.57376 Eigenvalues --- 0.69483 1.18793 1.19530 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.44463 -0.42272 -0.25692 -0.21142 -0.19871 R12 D64 D84 D67 D56 1 -0.17624 0.15122 -0.13826 -0.13821 0.13307 RFO step: Lambda0=3.279316008D-07 Lambda=-2.09939447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05885202 RMS(Int)= 0.00196933 Iteration 2 RMS(Cart)= 0.00238630 RMS(Int)= 0.00064111 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00064110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63753 -0.00272 0.00000 -0.02636 -0.02582 2.61171 R2 2.64057 -0.00036 0.00000 0.00055 0.00134 2.64191 R3 2.07967 -0.00010 0.00000 0.00089 0.00089 2.08056 R4 4.08279 -0.00013 0.00000 0.03528 0.03433 4.11712 R5 2.08307 -0.00007 0.00000 -0.00082 0.00025 2.08332 R6 2.81911 -0.00056 0.00000 -0.00892 -0.00880 2.81031 R7 4.52498 -0.00003 0.00000 0.04047 0.04060 4.56558 R8 2.63070 0.00100 0.00000 0.00595 0.00617 2.63687 R9 4.09485 -0.00035 0.00000 -0.03250 -0.03372 4.06113 R10 2.08211 0.00043 0.00000 0.00315 0.00430 2.08641 R11 2.81610 -0.00028 0.00000 0.00424 0.00424 2.82034 R12 4.54996 -0.00010 0.00000 -0.05019 -0.05011 4.49985 R13 2.07982 0.00010 0.00000 -0.00001 -0.00001 2.07981 R14 2.66301 -0.00065 0.00000 -0.00741 -0.00850 2.65451 R15 4.84293 -0.00014 0.00000 0.02024 0.02010 4.86303 R16 2.81533 -0.00003 0.00000 -0.00315 -0.00321 2.81212 R17 2.06492 0.00028 0.00000 0.00317 0.00362 2.06855 R18 4.84369 -0.00009 0.00000 -0.02763 -0.02774 4.81595 R19 2.81306 -0.00008 0.00000 0.00407 0.00405 2.81711 R20 2.06468 0.00010 0.00000 -0.00006 0.00049 2.06516 R21 2.12059 -0.00002 0.00000 0.00124 0.00124 2.12183 R22 2.12838 0.00002 0.00000 -0.00119 -0.00119 2.12719 R23 2.87792 -0.00009 0.00000 0.00060 0.00077 2.87869 R24 2.12150 0.00002 0.00000 -0.00101 -0.00101 2.12050 R25 2.12752 0.00000 0.00000 0.00145 0.00145 2.12897 R26 2.30642 0.00010 0.00000 0.00017 0.00017 2.30659 R27 2.66177 0.00000 0.00000 0.00226 0.00235 2.66412 R28 2.30659 0.00004 0.00000 -0.00018 -0.00018 2.30641 R29 2.66299 -0.00002 0.00000 -0.00153 -0.00140 2.66159 A1 2.06160 0.00068 0.00000 0.00926 0.00895 2.07055 A2 2.10708 -0.00037 0.00000 -0.00031 -0.00016 2.10692 A3 2.10215 -0.00031 0.00000 -0.00909 -0.00899 2.09316 A4 1.68468 -0.00005 0.00000 -0.00452 -0.00433 1.68035 A5 2.09819 -0.00048 0.00000 -0.01567 -0.01534 2.08285 A6 2.09489 0.00038 0.00000 0.00028 -0.00027 2.09462 A7 2.15394 0.00000 0.00000 -0.00371 -0.00457 2.14936 A8 1.65453 0.00007 0.00000 0.00353 0.00277 1.65730 A9 2.02318 0.00010 0.00000 0.01851 0.01882 2.04200 A10 1.41263 0.00005 0.00000 0.02604 0.02642 1.43905 A11 1.46242 -0.00002 0.00000 -0.02267 -0.02238 1.44005 A12 1.69835 -0.00024 0.00000 -0.01620 -0.01587 1.68248 A13 2.08805 0.00062 0.00000 0.02194 0.02214 2.11019 A14 2.08834 -0.00028 0.00000 0.01082 0.01015 2.09849 A15 2.16859 -0.00019 0.00000 -0.01275 -0.01384 2.15474 A16 1.65255 0.00015 0.00000 0.00184 0.00101 1.65356 A17 2.03740 -0.00032 0.00000 -0.02723 -0.02668 2.01072 A18 1.44070 -0.00012 0.00000 -0.03838 -0.03784 1.40286 A19 1.43164 0.00011 0.00000 0.02613 0.02649 1.45813 A20 2.06501 -0.00055 0.00000 -0.00712 -0.00777 2.05725 A21 2.09911 0.00026 0.00000 0.00412 0.00437 2.10348 A22 2.10706 0.00029 0.00000 0.00267 0.00301 2.11007 A23 1.87405 0.00006 0.00000 0.00988 0.00847 1.88251 A24 1.76448 -0.00008 0.00000 -0.03812 -0.03761 1.72687 A25 2.31346 0.00006 0.00000 0.00975 0.00634 2.31980 A26 1.86608 0.00017 0.00000 0.00638 0.00667 1.87275 A27 2.19899 -0.00002 0.00000 0.00294 0.00338 2.20237 A28 1.60188 -0.00022 0.00000 -0.06770 -0.06670 1.53519 A29 1.27279 0.00006 0.00000 0.03382 0.03440 1.30719 A30 2.10213 -0.00014 0.00000 0.00113 0.00034 2.10248 A31 1.87995 -0.00008 0.00000 -0.00600 -0.00739 1.87255 A32 1.72676 0.00000 0.00000 0.03668 0.03710 1.76386 A33 2.31862 0.00004 0.00000 0.00082 -0.00298 2.31564 A34 1.86836 0.00000 0.00000 -0.00378 -0.00367 1.86469 A35 2.20259 -0.00004 0.00000 0.00121 0.00184 2.20442 A36 1.53482 0.00008 0.00000 0.06664 0.06759 1.60241 A37 1.31065 -0.00007 0.00000 -0.04671 -0.04600 1.26465 A38 2.10657 0.00003 0.00000 -0.00503 -0.00569 2.10088 A39 1.92712 -0.00021 0.00000 -0.01700 -0.01654 1.91058 A40 1.87243 0.00016 0.00000 0.00968 0.01022 1.88265 A41 1.97922 -0.00007 0.00000 0.00860 0.00696 1.98618 A42 1.85720 0.00002 0.00000 0.00111 0.00088 1.85808 A43 1.91810 0.00021 0.00000 0.00175 0.00213 1.92023 A44 1.90511 -0.00010 0.00000 -0.00429 -0.00373 1.90138 A45 1.98475 -0.00010 0.00000 -0.00738 -0.00896 1.97579 A46 1.91632 0.00016 0.00000 0.01375 0.01435 1.93067 A47 1.87822 -0.00008 0.00000 -0.00881 -0.00846 1.86975 A48 1.91831 -0.00003 0.00000 0.00129 0.00158 1.91989 A49 1.90298 0.00010 0.00000 0.00186 0.00248 1.90546 A50 1.85857 -0.00005 0.00000 -0.00064 -0.00086 1.85771 A51 2.35150 0.00004 0.00000 0.00310 0.00321 2.35472 A52 1.90325 -0.00008 0.00000 -0.00300 -0.00323 1.90002 A53 2.02841 0.00004 0.00000 -0.00009 0.00003 2.02843 A54 2.35254 -0.00004 0.00000 -0.00212 -0.00204 2.35049 A55 1.90250 0.00004 0.00000 0.00113 0.00096 1.90347 A56 2.02811 0.00000 0.00000 0.00102 0.00110 2.02922 A57 1.88453 -0.00013 0.00000 -0.00059 -0.00067 1.88385 D1 -1.15299 -0.00004 0.00000 0.00711 0.00805 -1.14495 D2 -2.96007 0.00011 0.00000 0.02165 0.02203 -2.93804 D3 0.58189 0.00009 0.00000 0.00857 0.00862 0.59051 D4 -1.22266 -0.00019 0.00000 0.04318 0.04363 -1.17903 D5 1.82111 -0.00005 0.00000 0.00531 0.00586 1.82696 D6 0.01403 0.00010 0.00000 0.01985 0.01985 0.03387 D7 -2.72720 0.00008 0.00000 0.00677 0.00643 -2.72077 D8 1.75144 -0.00020 0.00000 0.04139 0.04144 1.79288 D9 -0.00706 -0.00001 0.00000 0.01802 0.01798 0.01092 D10 2.96994 -0.00001 0.00000 0.01607 0.01562 2.98556 D11 -2.98165 0.00001 0.00000 0.01895 0.01928 -2.96236 D12 -0.00465 0.00000 0.00000 0.01699 0.01693 0.01228 D13 1.04559 0.00028 0.00000 -0.07185 -0.07185 0.97374 D14 -0.90648 0.00011 0.00000 -0.06635 -0.06634 -0.97282 D15 -1.06628 -0.00011 0.00000 -0.07202 -0.07135 -1.13764 D16 -3.01836 -0.00028 0.00000 -0.06652 -0.06584 -3.08420 D17 -0.52904 -0.00007 0.00000 -0.07227 -0.07224 -0.60128 D18 -2.68638 -0.00008 0.00000 -0.07917 -0.07877 -2.76515 D19 1.58066 -0.00006 0.00000 -0.08077 -0.08053 1.50013 D20 1.22298 -0.00002 0.00000 -0.07539 -0.07569 1.14729 D21 -0.93436 -0.00003 0.00000 -0.08229 -0.08222 -1.01659 D22 -2.95050 -0.00001 0.00000 -0.08389 -0.08398 -3.03449 D23 2.99637 0.00004 0.00000 -0.07744 -0.07791 2.91847 D24 0.83903 0.00003 0.00000 -0.08434 -0.08444 0.75459 D25 -1.17711 0.00005 0.00000 -0.08593 -0.08620 -1.26331 D26 1.65666 0.00002 0.00000 -0.09090 -0.09158 1.56508 D27 -0.50068 0.00001 0.00000 -0.09779 -0.09811 -0.59879 D28 -2.51682 0.00003 0.00000 -0.09939 -0.09987 -2.61669 D29 1.14265 0.00011 0.00000 0.02093 0.02005 1.16270 D30 -1.83356 0.00012 0.00000 0.02276 0.02229 -1.81127 D31 2.94901 0.00013 0.00000 0.01689 0.01615 2.96516 D32 -0.02721 0.00014 0.00000 0.01871 0.01839 -0.00882 D33 -0.59669 0.00014 0.00000 0.02604 0.02624 -0.57045 D34 2.71028 0.00015 0.00000 0.02786 0.02848 2.73876 D35 1.16989 -0.00006 0.00000 0.06236 0.06167 1.23156 D36 -1.80632 -0.00006 0.00000 0.06419 0.06391 -1.74242 D37 -0.95946 0.00029 0.00000 -0.07993 -0.07958 -1.03903 D38 0.98152 0.00027 0.00000 -0.07100 -0.07077 0.91075 D39 1.14766 -0.00001 0.00000 -0.07128 -0.07169 1.07597 D40 3.08864 -0.00003 0.00000 -0.06235 -0.06288 3.02576 D41 2.75966 -0.00016 0.00000 -0.09420 -0.09458 2.66507 D42 -1.50659 -0.00016 0.00000 -0.09634 -0.09655 -1.60314 D43 0.59832 -0.00022 0.00000 -0.08975 -0.08975 0.50858 D44 0.99411 0.00008 0.00000 -0.07850 -0.07857 0.91554 D45 3.01106 0.00008 0.00000 -0.08064 -0.08054 2.93051 D46 -1.16722 0.00002 0.00000 -0.07405 -0.07374 -1.24096 D47 -0.77462 0.00006 0.00000 -0.07449 -0.07452 -0.84914 D48 1.24232 0.00007 0.00000 -0.07662 -0.07649 1.16583 D49 -2.93595 0.00000 0.00000 -0.07004 -0.06969 -3.00564 D50 0.57721 0.00006 0.00000 -0.09731 -0.09707 0.48014 D51 2.59416 0.00006 0.00000 -0.09944 -0.09904 2.49512 D52 -1.58412 0.00000 0.00000 -0.09286 -0.09223 -1.67635 D53 -0.04893 0.00000 0.00000 0.08640 0.08627 0.03734 D54 -0.08548 0.00017 0.00000 0.14339 0.14369 0.05821 D55 -1.89157 0.00003 0.00000 0.04912 0.04906 -1.84251 D56 1.73188 0.00004 0.00000 0.06690 0.06665 1.79852 D57 -0.06721 0.00013 0.00000 0.13865 0.13841 0.07121 D58 -0.10376 0.00029 0.00000 0.19564 0.19584 0.09208 D59 -1.90985 0.00016 0.00000 0.10137 0.10121 -1.80864 D60 1.71360 0.00017 0.00000 0.11915 0.11879 1.83239 D61 1.83284 0.00002 0.00000 0.05024 0.05016 1.88300 D62 1.79629 0.00018 0.00000 0.10722 0.10759 1.90387 D63 -0.00980 0.00004 0.00000 0.01296 0.01296 0.00315 D64 -2.66954 0.00005 0.00000 0.03074 0.03054 -2.63900 D65 -1.81306 -0.00001 0.00000 0.07167 0.07182 -1.74124 D66 -1.84961 0.00016 0.00000 0.12866 0.12924 -1.72036 D67 2.62749 0.00002 0.00000 0.03439 0.03461 2.66210 D68 -0.03225 0.00003 0.00000 0.05217 0.05220 0.01995 D69 -1.18594 0.00002 0.00000 -0.01233 -0.01294 -1.19889 D70 1.96443 0.00001 0.00000 -0.01397 -0.01484 1.94959 D71 3.13909 -0.00007 0.00000 -0.00974 -0.00911 3.12998 D72 0.00627 -0.00008 0.00000 -0.01139 -0.01100 -0.00473 D73 -0.77432 -0.00005 0.00000 -0.02838 -0.02915 -0.80347 D74 2.37605 -0.00006 0.00000 -0.03002 -0.03104 2.34500 D75 0.46815 -0.00009 0.00000 -0.03025 -0.03018 0.43796 D76 -2.66467 -0.00010 0.00000 -0.03189 -0.03208 -2.69675 D77 1.21084 0.00008 0.00000 -0.02082 -0.02029 1.19055 D78 -1.93989 0.00009 0.00000 -0.01732 -0.01649 -1.95639 D79 -3.12215 -0.00001 0.00000 -0.01403 -0.01470 -3.13684 D80 0.01031 0.00001 0.00000 -0.01053 -0.01090 -0.00059 D81 0.81383 -0.00008 0.00000 -0.04025 -0.03942 0.77441 D82 -2.33690 -0.00006 0.00000 -0.03675 -0.03562 -2.37252 D83 -0.43049 -0.00004 0.00000 -0.02858 -0.02857 -0.45906 D84 2.70196 -0.00002 0.00000 -0.02508 -0.02477 2.67719 D85 -0.04498 -0.00010 0.00000 0.10443 0.10427 0.05929 D86 2.11129 0.00002 0.00000 0.11810 0.11777 2.22905 D87 -2.14075 0.00000 0.00000 0.11914 0.11906 -2.02169 D88 -2.21122 0.00007 0.00000 0.11911 0.11927 -2.09195 D89 -0.05495 0.00019 0.00000 0.13278 0.13277 0.07781 D90 1.97620 0.00017 0.00000 0.13382 0.13405 2.11025 D91 2.04135 -0.00001 0.00000 0.11924 0.11915 2.16051 D92 -2.08557 0.00010 0.00000 0.13292 0.13265 -1.95292 D93 -0.05441 0.00008 0.00000 0.13396 0.13394 0.07952 D94 0.00021 0.00009 0.00000 0.00480 0.00413 0.00434 D95 -3.13443 0.00008 0.00000 0.00348 0.00261 -3.13182 D96 -0.00634 -0.00006 0.00000 0.00332 0.00396 -0.00238 D97 3.12802 -0.00005 0.00000 0.00607 0.00696 3.13498 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.240713 0.001800 NO RMS Displacement 0.058761 0.001200 NO Predicted change in Energy=-9.670116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642477 -0.669466 1.270540 2 6 0 1.084206 -1.330756 0.140205 3 6 0 1.121335 1.381754 0.135329 4 6 0 0.664136 0.728372 1.280368 5 6 0 -0.497682 -0.625807 -1.181668 6 6 0 -0.494913 0.778446 -1.146160 7 1 0 1.006939 2.474015 0.021869 8 1 0 0.895729 -2.412226 0.038795 9 6 0 2.185480 0.763064 -0.708625 10 1 0 2.078126 1.120337 -1.767666 11 1 0 3.180271 1.142567 -0.343273 12 6 0 2.192776 -0.759767 -0.670147 13 1 0 2.171028 -1.170192 -1.714286 14 1 0 3.157612 -1.113634 -0.208519 15 6 0 -1.676120 -1.085975 -0.398086 16 6 0 -1.674115 1.192194 -0.333370 17 8 0 -2.152809 -2.173979 -0.117244 18 8 0 -2.145622 2.264046 0.010775 19 8 0 -2.359830 0.041274 0.101269 20 1 0 -0.079791 -1.253051 -1.975482 21 1 0 -0.091332 1.444286 -1.913019 22 1 0 0.135154 -1.216690 2.080068 23 1 0 0.187109 1.289022 2.098542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382059 0.000000 3 C 2.392805 2.712769 0.000000 4 C 1.398040 2.390908 1.395369 0.000000 5 C 2.704662 2.178686 2.895859 3.040600 0.000000 6 C 3.038181 2.932079 2.149058 2.689598 1.404704 7 H 3.401982 3.807395 1.104080 2.179129 3.649833 8 H 2.149080 1.102446 3.801908 3.385040 2.573406 9 C 2.889653 2.513443 1.492461 2.504353 3.058118 10 H 3.807254 3.261243 2.145968 3.382827 3.166575 11 H 3.511162 3.277890 2.127319 3.023029 4.166220 12 C 2.485528 1.487153 2.526439 2.890642 2.741927 13 H 3.390632 2.155481 3.321952 3.852691 2.775257 14 H 2.951407 2.113708 3.239076 3.439068 3.813944 15 C 2.886812 2.822955 3.768286 3.403802 1.488110 16 C 3.377115 3.768008 2.840802 2.878663 2.325668 17 O 3.464553 3.354932 4.840150 4.279269 2.503853 18 O 4.238631 4.834371 3.386290 3.444547 3.533961 19 O 3.299424 3.707475 3.730491 3.317643 2.357651 20 H 3.376226 2.416001 3.583354 3.883301 1.094627 21 H 3.891205 3.646708 2.381218 3.358718 2.232774 22 H 1.100984 2.162586 3.392120 2.168550 3.374692 23 H 2.174540 3.391623 2.176140 1.100587 3.859441 6 7 8 9 10 6 C 0.000000 7 H 2.548490 0.000000 8 H 3.676737 4.887536 0.000000 9 C 2.715912 2.202256 3.507786 0.000000 10 H 2.669024 2.486428 4.140093 1.122826 0.000000 11 H 3.779443 2.574773 4.242837 1.125662 1.801142 12 C 3.133107 3.513181 2.217104 1.523335 2.180020 13 H 3.350701 4.201141 2.498466 2.179230 2.293034 14 H 4.219013 4.189235 2.619852 2.171898 2.930334 15 C 2.330436 4.477577 2.926468 4.292707 4.564858 16 C 1.490749 2.992877 4.442348 3.901467 4.017671 17 O 3.538941 5.622029 3.061811 5.272257 5.610456 18 O 2.504066 3.159565 5.578362 4.639928 4.723449 19 O 2.361656 4.154476 4.077037 4.672981 4.934851 20 H 2.233178 4.365938 2.520444 3.286503 3.214462 21 H 1.092838 2.451598 4.433572 2.664301 2.198322 22 H 3.845269 4.314799 2.484869 3.987489 4.903253 23 H 3.354688 2.527627 4.294641 3.485729 4.307200 11 12 13 14 15 11 H 0.000000 12 C 2.168149 0.000000 13 H 2.871777 1.122118 0.000000 14 H 2.260335 1.126601 1.801078 0.000000 15 C 5.343589 3.892144 4.066942 4.837527 0.000000 16 C 4.854650 4.344700 4.719420 5.355186 2.279090 17 O 6.284290 4.603238 4.717382 5.416016 1.220597 18 O 5.454191 5.331867 5.779558 6.291351 3.407381 19 O 5.665968 4.686467 5.029171 5.645525 1.409789 20 H 4.362465 2.666794 2.267438 3.690850 2.250412 21 H 3.641226 3.408773 3.463129 4.472573 3.347954 22 H 4.550979 3.465006 4.306282 3.792559 3.072303 23 H 3.865609 3.985709 4.951902 4.463090 3.917319 16 17 18 19 20 16 C 0.000000 17 O 3.406902 0.000000 18 O 1.220501 4.439877 0.000000 19 O 1.408451 2.235610 2.234903 0.000000 20 H 3.349272 2.932329 4.536832 3.344660 0.000000 21 H 2.250343 4.535012 2.931399 3.342437 2.698085 22 H 3.860163 3.313511 4.647519 3.423896 4.061404 23 H 3.063939 4.730465 3.278883 3.468844 4.809474 21 22 23 21 H 0.000000 22 H 4.803835 0.000000 23 H 4.024209 2.506319 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 -0.838885 0.662072 1.440420 2 6 0 -1.309057 1.339556 0.331348 3 6 0 -1.299237 -1.372459 0.268125 4 6 0 -0.836163 -0.735820 1.420214 5 6 0 0.264636 0.691161 -1.028707 6 6 0 0.286743 -0.713361 -1.023660 7 1 0 -1.167657 -2.459844 0.129302 8 1 0 -1.140906 2.426111 0.250674 9 6 0 -2.386589 -0.754690 -0.546410 10 1 0 -2.289091 -1.087212 -1.614427 11 1 0 -3.369013 -1.159446 -0.174752 12 6 0 -2.419694 0.766600 -0.474773 13 1 0 -2.420859 1.199648 -1.509962 14 1 0 -3.383425 1.093393 0.008610 15 6 0 1.446639 1.155148 -0.252784 16 6 0 1.485098 -1.123566 -0.237526 17 8 0 1.908593 2.245123 0.044553 18 8 0 1.980263 -2.194063 0.076275 19 8 0 2.157259 0.029692 0.211839 20 1 0 -0.176023 1.327814 -1.802465 21 1 0 -0.116791 -1.369618 -1.798760 22 1 0 -0.328935 1.200676 2.254068 23 1 0 -0.337169 -1.305383 2.218897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598934 0.8598132 0.6515790 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8461123743 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.511695787937E-01 A.U. after 15 cycles Convg = 0.5425D-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 -0.003977346 0.004205324 0.009526199 2 6 0.001821229 -0.006702806 -0.005928555 3 6 0.001415363 -0.000446909 0.002896170 4 6 0.002597031 0.004169137 -0.003512588 5 6 -0.000369543 -0.003544928 -0.003118187 6 6 -0.002058523 0.000839828 -0.000920858 7 1 -0.000766906 -0.001138680 0.001836921 8 1 0.000858253 -0.000504285 -0.001333197 9 6 -0.000089138 0.000024636 0.000099827 10 1 0.000712194 -0.000334576 -0.000238756 11 1 -0.000266231 0.000229763 0.000328088 12 6 0.000938229 0.001184086 -0.001041931 13 1 -0.000498886 -0.000009715 0.000128997 14 1 0.000208495 0.000170006 -0.000314459 15 6 -0.000107203 0.000457048 0.000371150 16 6 0.000020939 0.000602440 0.000681341 17 8 0.000024212 0.000207630 -0.000197925 18 8 -0.000207181 -0.000035751 -0.000242646 19 8 -0.000016661 -0.000027038 0.000046411 20 1 0.000163437 0.000607268 0.001379431 21 1 -0.000136809 0.000225240 -0.000456360 22 1 -0.000314719 -0.000095725 0.000363106 23 1 0.000049763 -0.000081992 -0.000352180 ------------------------------------------------------------------- Cartesian Forces: Max 0.009526199 RMS 0.002085142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009977405 RMS 0.000963146 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 18 21 22 23 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 --- -0.04891 0.00086 0.00207 0.00608 0.00636 Eigenvalues --- 0.00864 0.00941 0.00973 0.01236 0.01520 Eigenvalues --- 0.01557 0.01713 0.02029 0.02164 0.02290 Eigenvalues --- 0.02574 0.02733 0.03000 0.03258 0.03279 Eigenvalues --- 0.03379 0.03720 0.04581 0.05177 0.05465 Eigenvalues --- 0.05830 0.06043 0.06309 0.06664 0.06688 Eigenvalues --- 0.07338 0.09207 0.10003 0.10143 0.10263 Eigenvalues --- 0.12525 0.14492 0.15661 0.16691 0.21949 Eigenvalues --- 0.23856 0.24878 0.25861 0.26261 0.28440 Eigenvalues --- 0.29860 0.30856 0.32291 0.32373 0.33156 Eigenvalues --- 0.34376 0.36119 0.36596 0.36836 0.37423 Eigenvalues --- 0.39758 0.41125 0.45033 0.49590 0.57426 Eigenvalues --- 0.69543 1.18793 1.19531 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.44259 -0.42009 -0.25470 -0.20236 -0.19030 R12 D64 D84 D67 D56 1 -0.16271 0.15365 -0.14122 -0.14100 0.13502 RFO step: Lambda0=2.624300908D-05 Lambda=-6.40014107D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01839452 RMS(Int)= 0.00020821 Iteration 2 RMS(Cart)= 0.00024202 RMS(Int)= 0.00006260 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61171 0.00998 0.00000 0.02209 0.02217 2.63388 R2 2.64191 0.00123 0.00000 -0.00183 -0.00175 2.64016 R3 2.08056 0.00046 0.00000 -0.00073 -0.00073 2.07982 R4 4.11712 0.00054 0.00000 -0.02720 -0.02724 4.08988 R5 2.08332 0.00035 0.00000 -0.00082 -0.00069 2.08263 R6 2.81031 0.00159 0.00000 0.00653 0.00658 2.81689 R7 4.56558 -0.00017 0.00000 -0.02974 -0.02970 4.53588 R8 2.63687 -0.00333 0.00000 -0.00398 -0.00398 2.63288 R9 4.06113 0.00172 0.00000 0.02024 0.02015 4.08128 R10 2.08641 -0.00152 0.00000 -0.00349 -0.00335 2.08306 R11 2.82034 0.00053 0.00000 -0.00376 -0.00374 2.81660 R12 4.49985 0.00081 0.00000 0.02415 0.02417 4.52402 R13 2.07981 -0.00033 0.00000 0.00008 0.00008 2.07988 R14 2.65451 0.00223 0.00000 0.00760 0.00741 2.66192 R15 4.86303 0.00033 0.00000 -0.02355 -0.02362 4.83941 R16 2.81212 0.00008 0.00000 0.00166 0.00166 2.81378 R17 2.06855 -0.00120 0.00000 -0.00344 -0.00346 2.06509 R18 4.81595 0.00069 0.00000 0.01991 0.01985 4.83580 R19 2.81711 0.00028 0.00000 -0.00231 -0.00231 2.81480 R20 2.06516 -0.00005 0.00000 0.00077 0.00078 2.06594 R21 2.12183 0.00005 0.00000 -0.00044 -0.00044 2.12139 R22 2.12719 -0.00005 0.00000 0.00062 0.00062 2.12781 R23 2.87869 0.00030 0.00000 -0.00084 -0.00075 2.87794 R24 2.12050 -0.00011 0.00000 0.00029 0.00029 2.12078 R25 2.12897 0.00000 0.00000 -0.00075 -0.00075 2.12822 R26 2.30659 -0.00024 0.00000 -0.00001 -0.00001 2.30658 R27 2.66412 0.00037 0.00000 -0.00132 -0.00131 2.66281 R28 2.30641 -0.00002 0.00000 0.00007 0.00007 2.30648 R29 2.66159 0.00015 0.00000 0.00071 0.00071 2.66230 A1 2.07055 -0.00240 0.00000 -0.00751 -0.00748 2.06307 A2 2.10692 0.00132 0.00000 0.00026 0.00024 2.10717 A3 2.09316 0.00106 0.00000 0.00723 0.00721 2.10037 A4 1.68035 0.00011 0.00000 0.00873 0.00876 1.68911 A5 2.08285 0.00161 0.00000 0.01209 0.01201 2.09486 A6 2.09462 -0.00128 0.00000 -0.00491 -0.00501 2.08961 A7 2.14936 -0.00013 0.00000 0.01074 0.01074 2.16010 A8 1.65730 -0.00019 0.00000 -0.00029 -0.00032 1.65698 A9 2.04200 -0.00024 0.00000 -0.01087 -0.01075 2.03125 A10 1.43905 -0.00035 0.00000 -0.01059 -0.01060 1.42844 A11 1.44005 0.00017 0.00000 0.00502 0.00508 1.44512 A12 1.68248 0.00059 0.00000 0.00438 0.00443 1.68691 A13 2.11019 -0.00201 0.00000 -0.01664 -0.01661 2.09358 A14 2.09849 0.00097 0.00000 -0.00288 -0.00302 2.09547 A15 2.15474 0.00039 0.00000 0.00322 0.00317 2.15792 A16 1.65356 -0.00050 0.00000 0.00103 0.00098 1.65453 A17 2.01072 0.00102 0.00000 0.01683 0.01693 2.02765 A18 1.40286 0.00030 0.00000 0.01605 0.01610 1.41896 A19 1.45813 -0.00030 0.00000 -0.00547 -0.00540 1.45272 A20 2.05725 0.00186 0.00000 0.00647 0.00641 2.06366 A21 2.10348 -0.00085 0.00000 -0.00345 -0.00343 2.10005 A22 2.11007 -0.00102 0.00000 -0.00342 -0.00339 2.10668 A23 1.88251 -0.00025 0.00000 -0.00194 -0.00202 1.88049 A24 1.72687 0.00029 0.00000 0.01204 0.01205 1.73892 A25 2.31980 -0.00018 0.00000 0.00101 0.00076 2.32055 A26 1.87275 -0.00075 0.00000 -0.00497 -0.00494 1.86781 A27 2.20237 0.00039 0.00000 -0.00073 -0.00073 2.20164 A28 1.53519 0.00074 0.00000 0.02162 0.02168 1.55687 A29 1.30719 -0.00041 0.00000 -0.01278 -0.01274 1.29445 A30 2.10248 0.00042 0.00000 0.00266 0.00261 2.10509 A31 1.87255 0.00031 0.00000 0.00236 0.00230 1.87485 A32 1.76386 0.00000 0.00000 -0.00836 -0.00838 1.75548 A33 2.31564 -0.00009 0.00000 0.00016 -0.00019 2.31545 A34 1.86469 0.00029 0.00000 0.00238 0.00241 1.86710 A35 2.20442 -0.00006 0.00000 -0.00234 -0.00232 2.20210 A36 1.60241 -0.00024 0.00000 -0.02023 -0.02012 1.58229 A37 1.26465 0.00014 0.00000 0.01689 0.01696 1.28161 A38 2.10088 -0.00020 0.00000 0.00091 0.00087 2.10176 A39 1.91058 0.00050 0.00000 0.00950 0.00954 1.92012 A40 1.88265 -0.00063 0.00000 -0.00579 -0.00572 1.87693 A41 1.98618 0.00054 0.00000 -0.00338 -0.00355 1.98262 A42 1.85808 0.00003 0.00000 -0.00068 -0.00070 1.85738 A43 1.92023 -0.00073 0.00000 -0.00218 -0.00210 1.91814 A44 1.90138 0.00027 0.00000 0.00258 0.00258 1.90396 A45 1.97579 0.00022 0.00000 0.00595 0.00581 1.98160 A46 1.93067 -0.00041 0.00000 -0.00806 -0.00800 1.92267 A47 1.86975 0.00028 0.00000 0.00423 0.00424 1.87400 A48 1.91989 0.00013 0.00000 -0.00080 -0.00074 1.91914 A49 1.90546 -0.00031 0.00000 -0.00206 -0.00205 1.90340 A50 1.85771 0.00007 0.00000 0.00063 0.00062 1.85833 A51 2.35472 -0.00020 0.00000 -0.00249 -0.00248 2.35224 A52 1.90002 0.00034 0.00000 0.00264 0.00262 1.90263 A53 2.02843 -0.00014 0.00000 -0.00016 -0.00015 2.02828 A54 2.35049 0.00022 0.00000 0.00133 0.00134 2.35184 A55 1.90347 -0.00033 0.00000 -0.00067 -0.00070 1.90277 A56 2.02922 0.00011 0.00000 -0.00069 -0.00068 2.02854 A57 1.88385 0.00045 0.00000 0.00060 0.00058 1.88443 D1 -1.14495 0.00001 0.00000 -0.00335 -0.00328 -1.14822 D2 -2.93804 -0.00022 0.00000 -0.01252 -0.01259 -2.95062 D3 0.59051 -0.00041 0.00000 0.00056 0.00055 0.59106 D4 -1.17903 0.00045 0.00000 -0.01035 -0.01035 -1.18938 D5 1.82696 -0.00005 0.00000 -0.00281 -0.00274 1.82423 D6 0.03387 -0.00028 0.00000 -0.01198 -0.01204 0.02183 D7 -2.72077 -0.00047 0.00000 0.00110 0.00109 -2.71967 D8 1.79288 0.00039 0.00000 -0.00980 -0.00981 1.78307 D9 0.01092 0.00002 0.00000 -0.00580 -0.00581 0.00511 D10 2.98556 -0.00018 0.00000 -0.00881 -0.00883 2.97673 D11 -2.96236 0.00006 0.00000 -0.00566 -0.00566 -2.96802 D12 0.01228 -0.00014 0.00000 -0.00867 -0.00868 0.00359 D13 0.97374 -0.00112 0.00000 0.01425 0.01424 0.98799 D14 -0.97282 -0.00035 0.00000 0.01533 0.01532 -0.95750 D15 -1.13764 0.00020 0.00000 0.01785 0.01793 -1.11971 D16 -3.08420 0.00097 0.00000 0.01893 0.01901 -3.06519 D17 -0.60128 0.00038 0.00000 0.01847 0.01850 -0.58277 D18 -2.76515 0.00036 0.00000 0.02132 0.02135 -2.74380 D19 1.50013 0.00032 0.00000 0.02239 0.02242 1.52255 D20 1.14729 0.00016 0.00000 0.02757 0.02759 1.17487 D21 -1.01659 0.00013 0.00000 0.03042 0.03043 -0.98615 D22 -3.03449 0.00010 0.00000 0.03149 0.03150 -3.00299 D23 2.91847 -0.00021 0.00000 0.02632 0.02629 2.94476 D24 0.75459 -0.00024 0.00000 0.02917 0.02914 0.78373 D25 -1.26331 -0.00027 0.00000 0.03024 0.03020 -1.23310 D26 1.56508 0.00003 0.00000 0.03303 0.03305 1.59813 D27 -0.59879 0.00001 0.00000 0.03589 0.03590 -0.56290 D28 -2.61669 -0.00003 0.00000 0.03696 0.03696 -2.57974 D29 1.16270 -0.00037 0.00000 -0.01096 -0.01099 1.15171 D30 -1.81127 -0.00019 0.00000 -0.00794 -0.00796 -1.81923 D31 2.96516 -0.00053 0.00000 -0.00999 -0.01008 2.95508 D32 -0.00882 -0.00035 0.00000 -0.00697 -0.00705 -0.01587 D33 -0.57045 -0.00035 0.00000 -0.01424 -0.01419 -0.58465 D34 2.73876 -0.00017 0.00000 -0.01122 -0.01116 2.72760 D35 1.23156 0.00031 0.00000 -0.02191 -0.02192 1.20964 D36 -1.74242 0.00049 0.00000 -0.01889 -0.01889 -1.76131 D37 -1.03903 -0.00139 0.00000 0.01881 0.01885 -1.02018 D38 0.91075 -0.00096 0.00000 0.01876 0.01880 0.92955 D39 1.07597 -0.00039 0.00000 0.01679 0.01669 1.09266 D40 3.02576 0.00004 0.00000 0.01674 0.01664 3.04240 D41 2.66507 0.00047 0.00000 0.03527 0.03525 2.70032 D42 -1.60314 0.00042 0.00000 0.03629 0.03628 -1.56685 D43 0.50858 0.00066 0.00000 0.03329 0.03326 0.54184 D44 0.91554 -0.00010 0.00000 0.03005 0.03004 0.94558 D45 2.93051 -0.00015 0.00000 0.03107 0.03107 2.96159 D46 -1.24096 0.00008 0.00000 0.02807 0.02805 -1.21291 D47 -0.84914 -0.00002 0.00000 0.02428 0.02423 -0.82491 D48 1.16583 -0.00007 0.00000 0.02530 0.02527 1.19110 D49 -3.00564 0.00017 0.00000 0.02230 0.02224 -2.98340 D50 0.48014 -0.00007 0.00000 0.03569 0.03569 0.51583 D51 2.49512 -0.00012 0.00000 0.03672 0.03673 2.53184 D52 -1.67635 0.00012 0.00000 0.03372 0.03370 -1.64265 D53 0.03734 0.00022 0.00000 -0.01907 -0.01909 0.01825 D54 0.05821 -0.00012 0.00000 -0.03934 -0.03924 0.01897 D55 -1.84251 -0.00003 0.00000 -0.01164 -0.01162 -1.85413 D56 1.79852 -0.00004 0.00000 -0.01410 -0.01410 1.78442 D57 0.07121 -0.00008 0.00000 -0.03561 -0.03571 0.03549 D58 0.09208 -0.00042 0.00000 -0.05588 -0.05587 0.03621 D59 -1.80864 -0.00033 0.00000 -0.02817 -0.02824 -1.83688 D60 1.83239 -0.00035 0.00000 -0.03064 -0.03073 1.80166 D61 1.88300 0.00013 0.00000 -0.00838 -0.00841 1.87458 D62 1.90387 -0.00021 0.00000 -0.02865 -0.02857 1.87530 D63 0.00315 -0.00012 0.00000 -0.00094 -0.00095 0.00221 D64 -2.63900 -0.00013 0.00000 -0.00341 -0.00343 -2.64243 D65 -1.74124 0.00033 0.00000 -0.01428 -0.01429 -1.75552 D66 -1.72036 -0.00001 0.00000 -0.03455 -0.03444 -1.75481 D67 2.66210 0.00008 0.00000 -0.00685 -0.00682 2.65528 D68 0.01995 0.00006 0.00000 -0.00931 -0.00930 0.01064 D69 -1.19889 -0.00029 0.00000 -0.00344 -0.00350 -1.20238 D70 1.94959 -0.00026 0.00000 -0.00116 -0.00124 1.94835 D71 3.12998 0.00009 0.00000 -0.00467 -0.00462 3.12536 D72 -0.00473 0.00012 0.00000 -0.00239 -0.00236 -0.00709 D73 -0.80347 0.00001 0.00000 0.00384 0.00377 -0.79970 D74 2.34500 0.00004 0.00000 0.00612 0.00603 2.35103 D75 0.43796 -0.00011 0.00000 0.00178 0.00181 0.43977 D76 -2.69675 -0.00008 0.00000 0.00406 0.00407 -2.69268 D77 1.19055 -0.00025 0.00000 0.00967 0.00969 1.20024 D78 -1.95639 -0.00037 0.00000 0.00400 0.00404 -1.95235 D79 -3.13684 0.00019 0.00000 0.00966 0.00961 -3.12723 D80 -0.00059 0.00007 0.00000 0.00398 0.00395 0.00336 D81 0.77441 0.00029 0.00000 0.01809 0.01819 0.79259 D82 -2.37252 0.00017 0.00000 0.01242 0.01253 -2.36000 D83 -0.45906 0.00024 0.00000 0.01079 0.01078 -0.44828 D84 2.67719 0.00012 0.00000 0.00512 0.00513 2.68232 D85 0.05929 0.00036 0.00000 -0.03189 -0.03192 0.02738 D86 2.22905 0.00009 0.00000 -0.03872 -0.03873 2.19032 D87 -2.02169 0.00008 0.00000 -0.03961 -0.03959 -2.06128 D88 -2.09195 -0.00013 0.00000 -0.04022 -0.04024 -2.13219 D89 0.07781 -0.00040 0.00000 -0.04705 -0.04706 0.03076 D90 2.11025 -0.00041 0.00000 -0.04794 -0.04792 2.06233 D91 2.16051 0.00010 0.00000 -0.03966 -0.03970 2.12080 D92 -1.95292 -0.00017 0.00000 -0.04649 -0.04652 -1.99943 D93 0.07952 -0.00018 0.00000 -0.04737 -0.04738 0.03214 D94 0.00434 -0.00007 0.00000 0.00490 0.00485 0.00919 D95 -3.13182 -0.00005 0.00000 0.00671 0.00665 -3.12517 D96 -0.00238 0.00000 0.00000 -0.00548 -0.00543 -0.00781 D97 3.13498 -0.00008 0.00000 -0.00998 -0.00990 3.12507 Item Value Threshold Converged? Maximum Force 0.009977 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.082547 0.001800 NO RMS Displacement 0.018395 0.001200 NO Predicted change in Energy=-3.267006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646478 -0.669522 1.279315 2 6 0 1.081464 -1.331713 0.132606 3 6 0 1.120105 1.383097 0.140212 4 6 0 0.669530 0.727395 1.283983 5 6 0 -0.500899 -0.645162 -1.174619 6 6 0 -0.492916 0.763310 -1.155328 7 1 0 0.987335 2.472990 0.042298 8 1 0 0.910499 -2.414914 0.022955 9 6 0 2.192856 0.773668 -0.696053 10 1 0 2.116310 1.147801 -1.751694 11 1 0 3.181216 1.139477 -0.299591 12 6 0 2.184207 -0.749198 -0.683868 13 1 0 2.135751 -1.140427 -1.734621 14 1 0 3.155413 -1.118975 -0.249864 15 6 0 -1.684467 -1.085080 -0.385487 16 6 0 -1.670472 1.193937 -0.351208 17 8 0 -2.170010 -2.166471 -0.094490 18 8 0 -2.142441 2.272146 -0.028067 19 8 0 -2.360288 0.051730 0.100808 20 1 0 -0.089406 -1.281339 -1.962121 21 1 0 -0.082393 1.416891 -1.929601 22 1 0 0.149038 -1.220095 2.092170 23 1 0 0.193254 1.288290 2.102480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393791 0.000000 3 C 2.394812 2.715096 0.000000 4 C 1.397114 2.394846 1.393261 0.000000 5 C 2.709033 2.164269 2.910372 3.049351 0.000000 6 C 3.046098 2.920029 2.159721 2.702371 1.408627 7 H 3.394374 3.806939 1.102307 2.165614 3.663141 8 H 2.166689 1.102078 3.805597 3.394460 2.560908 9 C 2.894160 2.520813 1.490483 2.498641 3.081950 10 H 3.827543 3.281689 2.151069 3.388990 3.224517 11 H 3.491464 3.271473 2.121546 2.997680 4.184325 12 C 2.495004 1.490635 2.521528 2.889119 2.731566 13 H 3.394628 2.152823 3.303742 3.840643 2.740586 14 H 2.972398 2.119624 3.248846 3.455630 3.801090 15 C 2.894401 2.824823 3.772781 3.407858 1.488990 16 C 3.391068 3.766449 2.839823 2.892597 2.329848 17 O 3.472866 3.364592 4.845552 4.282246 2.503396 18 O 4.259194 4.838098 3.385695 3.466254 3.538352 19 O 3.309037 3.709527 3.726557 3.322081 2.360022 20 H 3.379756 2.400283 3.603046 3.892067 1.092797 21 H 3.896346 3.627959 2.394007 3.371634 2.235443 22 H 1.100596 2.172963 3.395544 2.171818 3.380070 23 H 2.171645 3.396137 2.172220 1.100627 3.867747 6 7 8 9 10 6 C 0.000000 7 H 2.558995 0.000000 8 H 3.668655 4.888546 0.000000 9 C 2.724777 2.210461 3.511192 0.000000 10 H 2.703986 2.499824 4.158882 1.122592 0.000000 11 H 3.791178 2.590030 4.230117 1.125990 1.800749 12 C 3.110778 3.513163 2.212813 1.522939 2.177951 13 H 3.296921 4.187253 2.492917 2.178450 2.288374 14 H 4.203946 4.205726 2.606440 2.169723 2.910928 15 C 2.330020 4.470055 2.944339 4.311036 4.614995 16 C 1.489526 2.975696 4.452551 3.901391 4.037723 17 O 3.538593 5.613568 3.092742 5.295366 5.665974 18 O 2.503645 3.137004 5.593888 4.635348 4.729905 19 O 2.360361 4.131889 4.097370 4.678387 4.967199 20 H 2.234798 4.389995 2.495061 3.321852 3.287884 21 H 1.093250 2.479527 4.413733 2.666859 2.222241 22 H 3.859047 4.306228 2.507801 3.990799 4.924671 23 H 3.370423 2.505679 4.307271 3.477792 4.309587 11 12 13 14 15 11 H 0.000000 12 C 2.169975 0.000000 13 H 2.889684 1.122270 0.000000 14 H 2.259147 1.126204 1.801298 0.000000 15 C 5.350785 3.894674 4.051826 4.841898 0.000000 16 C 4.852268 4.329548 4.674444 5.352476 2.279317 17 O 6.293408 4.616842 4.720421 5.429689 1.220589 18 O 5.449586 5.317752 5.732445 6.294137 3.407119 19 O 5.661429 4.680773 5.000441 5.649467 1.409097 20 H 4.395603 2.662033 2.241191 3.672471 2.251336 21 H 3.658557 3.373614 3.390879 4.442468 3.348251 22 H 4.525727 3.474197 4.312506 3.812301 3.085247 23 H 3.836666 3.984845 4.939161 4.483618 3.917742 16 17 18 19 20 16 C 0.000000 17 O 3.407020 0.000000 18 O 1.220537 4.439200 0.000000 19 O 1.408829 2.234897 2.234796 0.000000 20 H 3.349895 2.932647 4.536825 3.345095 0.000000 21 H 2.250117 4.535004 2.931057 3.342907 2.698434 22 H 3.886934 3.324919 4.684232 3.446705 4.061759 23 H 3.082688 4.727269 3.310993 3.472225 4.817040 21 22 23 21 H 0.000000 22 H 4.814758 0.000000 23 H 4.043538 2.508796 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 -0.843375 0.680708 1.442639 2 6 0 -1.300237 1.352639 0.310192 3 6 0 -1.308036 -1.362307 0.282768 4 6 0 -0.850547 -0.716325 1.429322 5 6 0 0.273211 0.701278 -1.025492 6 6 0 0.281420 -0.707325 -1.024527 7 1 0 -1.164178 -2.449245 0.168962 8 1 0 -1.142943 2.439060 0.212600 9 6 0 -2.398066 -0.754472 -0.532040 10 1 0 -2.330587 -1.114013 -1.593355 11 1 0 -3.377149 -1.136708 -0.128128 12 6 0 -2.406508 0.768108 -0.500045 13 1 0 -2.375721 1.173429 -1.546113 14 1 0 -3.376296 1.121059 -0.049189 15 6 0 1.461565 1.144515 -0.245463 16 6 0 1.473810 -1.134765 -0.240825 17 8 0 1.938458 2.227557 0.053589 18 8 0 1.961990 -2.211573 0.062287 19 8 0 2.156286 0.009346 0.217473 20 1 0 -0.155343 1.342821 -1.799423 21 1 0 -0.131393 -1.355506 -1.802114 22 1 0 -0.342004 1.226396 2.256373 23 1 0 -0.357682 -1.282255 2.234422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579667 0.8576158 0.6506038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5890568192 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.514892560142E-01 A.U. after 15 cycles Convg = 0.2808D-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 0.000157165 -0.000370844 -0.000525950 2 6 -0.000219790 0.000819956 0.000410154 3 6 -0.000192938 -0.000061780 0.000158688 4 6 0.000085262 -0.000058809 -0.000088016 5 6 0.000082585 -0.000070489 0.000200848 6 6 0.000170716 0.000014012 -0.000165233 7 1 -0.000024009 0.000085102 0.000047163 8 1 0.000063705 -0.000095063 0.000025761 9 6 0.000102792 -0.000029987 -0.000081664 10 1 0.000092746 0.000050920 0.000009461 11 1 -0.000002822 -0.000024501 0.000072731 12 6 -0.000146686 -0.000096908 0.000128006 13 1 -0.000089949 0.000005695 -0.000001818 14 1 0.000024968 -0.000051145 -0.000079277 15 6 0.000045880 0.000057814 -0.000026401 16 6 0.000044021 -0.000043859 -0.000054970 17 8 -0.000008126 0.000004212 -0.000016478 18 8 0.000002342 0.000004509 0.000012172 19 8 0.000014161 -0.000013776 0.000025355 20 1 -0.000083280 -0.000007983 -0.000062236 21 1 -0.000150531 -0.000132950 -0.000006565 22 1 0.000001155 0.000003393 -0.000006335 23 1 0.000030632 0.000012482 0.000024607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819956 RMS 0.000157555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000635791 RMS 0.000060890 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 21 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04804 0.00062 0.00180 0.00592 0.00674 Eigenvalues --- 0.00812 0.00959 0.01020 0.01227 0.01535 Eigenvalues --- 0.01579 0.01709 0.02030 0.02168 0.02277 Eigenvalues --- 0.02572 0.02739 0.02997 0.03262 0.03281 Eigenvalues --- 0.03378 0.03711 0.04578 0.05182 0.05494 Eigenvalues --- 0.05842 0.06044 0.06332 0.06669 0.06690 Eigenvalues --- 0.07328 0.09214 0.10004 0.10139 0.10281 Eigenvalues --- 0.12535 0.14499 0.15687 0.16703 0.22029 Eigenvalues --- 0.23888 0.24922 0.25872 0.26285 0.28451 Eigenvalues --- 0.29886 0.30858 0.32291 0.32373 0.33177 Eigenvalues --- 0.34576 0.36140 0.36606 0.36853 0.37464 Eigenvalues --- 0.39904 0.41123 0.45120 0.50085 0.57516 Eigenvalues --- 0.69644 1.18793 1.19532 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.43693 0.42341 0.24884 0.20343 0.18253 R12 D64 D67 D84 D76 1 0.15480 -0.15293 0.14450 0.14189 -0.13531 RFO step: Lambda0=7.620513195D-08 Lambda=-5.73643605D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02076427 RMS(Int)= 0.00026749 Iteration 2 RMS(Cart)= 0.00032675 RMS(Int)= 0.00007278 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63388 -0.00064 0.00000 -0.00554 -0.00550 2.62839 R2 2.64016 -0.00003 0.00000 0.00064 0.00071 2.64088 R3 2.07982 -0.00001 0.00000 0.00013 0.00013 2.07996 R4 4.08988 -0.00008 0.00000 -0.00962 -0.00974 4.08014 R5 2.08263 0.00010 0.00000 0.00126 0.00135 2.08398 R6 2.81689 -0.00019 0.00000 -0.00125 -0.00126 2.81563 R7 4.53588 0.00001 0.00000 -0.00847 -0.00843 4.52744 R8 2.63288 -0.00012 0.00000 -0.00218 -0.00215 2.63073 R9 4.08128 -0.00003 0.00000 0.01501 0.01490 4.09618 R10 2.08306 0.00008 0.00000 0.00018 0.00026 2.08331 R11 2.81660 0.00007 0.00000 0.00162 0.00164 2.81824 R12 4.52402 0.00002 0.00000 0.02273 0.02277 4.54679 R13 2.07988 0.00001 0.00000 0.00010 0.00010 2.07998 R14 2.66192 -0.00009 0.00000 -0.00132 -0.00144 2.66048 R15 4.83941 -0.00003 0.00000 -0.00695 -0.00695 4.83246 R16 2.81378 -0.00006 0.00000 0.00089 0.00088 2.81466 R17 2.06509 -0.00002 0.00000 0.00096 0.00100 2.06609 R18 4.83580 0.00002 0.00000 0.01283 0.01283 4.84863 R19 2.81480 -0.00005 0.00000 -0.00117 -0.00118 2.81362 R20 2.06594 -0.00010 0.00000 -0.00217 -0.00213 2.06381 R21 2.12139 0.00000 0.00000 -0.00064 -0.00064 2.12075 R22 2.12781 0.00002 0.00000 0.00035 0.00035 2.12817 R23 2.87794 -0.00003 0.00000 0.00030 0.00031 2.87825 R24 2.12078 0.00000 0.00000 0.00049 0.00049 2.12128 R25 2.12822 0.00001 0.00000 -0.00025 -0.00025 2.12797 R26 2.30658 0.00000 0.00000 -0.00006 -0.00006 2.30652 R27 2.66281 -0.00004 0.00000 -0.00083 -0.00081 2.66200 R28 2.30648 0.00001 0.00000 0.00010 0.00010 2.30659 R29 2.66230 -0.00002 0.00000 0.00051 0.00053 2.66283 A1 2.06307 0.00005 0.00000 0.00009 0.00002 2.06309 A2 2.10717 -0.00003 0.00000 0.00085 0.00088 2.10804 A3 2.10037 -0.00002 0.00000 -0.00102 -0.00099 2.09938 A4 1.68911 0.00005 0.00000 0.00086 0.00091 1.69002 A5 2.09486 -0.00003 0.00000 -0.00243 -0.00239 2.09247 A6 2.08961 0.00010 0.00000 0.00678 0.00669 2.09630 A7 2.16010 0.00004 0.00000 0.00098 0.00085 2.16095 A8 1.65698 0.00001 0.00000 -0.00165 -0.00177 1.65521 A9 2.03125 -0.00009 0.00000 -0.00425 -0.00419 2.02706 A10 1.42844 -0.00001 0.00000 -0.00890 -0.00887 1.41957 A11 1.44512 -0.00002 0.00000 0.00584 0.00584 1.45097 A12 1.68691 -0.00001 0.00000 0.00221 0.00225 1.68917 A13 2.09358 0.00003 0.00000 0.00116 0.00119 2.09477 A14 2.09547 -0.00004 0.00000 -0.00442 -0.00453 2.09094 A15 2.15792 -0.00004 0.00000 0.00063 0.00051 2.15842 A16 1.65453 0.00002 0.00000 0.00027 0.00017 1.65470 A17 2.02765 0.00001 0.00000 0.00244 0.00252 2.03017 A18 1.41896 0.00003 0.00000 0.00984 0.00986 1.42882 A19 1.45272 0.00002 0.00000 -0.00715 -0.00710 1.44563 A20 2.06366 -0.00002 0.00000 -0.00045 -0.00053 2.06313 A21 2.10005 0.00001 0.00000 -0.00009 -0.00006 2.09999 A22 2.10668 0.00001 0.00000 0.00101 0.00105 2.10773 A23 1.88049 -0.00001 0.00000 -0.00513 -0.00529 1.87520 A24 1.73892 -0.00001 0.00000 0.01158 0.01163 1.75055 A25 2.32055 0.00001 0.00000 -0.00381 -0.00411 2.31644 A26 1.86781 0.00001 0.00000 -0.00039 -0.00034 1.86746 A27 2.20164 -0.00002 0.00000 0.00052 0.00056 2.20220 A28 1.55687 -0.00001 0.00000 0.01864 0.01874 1.57561 A29 1.29445 0.00003 0.00000 -0.00919 -0.00913 1.28532 A30 2.10509 0.00000 0.00000 -0.00289 -0.00297 2.10212 A31 1.87485 -0.00003 0.00000 0.00448 0.00428 1.87913 A32 1.75548 -0.00001 0.00000 -0.01862 -0.01853 1.73695 A33 2.31545 -0.00002 0.00000 0.00332 0.00296 2.31842 A34 1.86710 -0.00001 0.00000 0.00048 0.00050 1.86759 A35 2.20210 0.00000 0.00000 -0.00090 -0.00087 2.20123 A36 1.58229 -0.00002 0.00000 -0.02429 -0.02419 1.55810 A37 1.28161 0.00005 0.00000 0.01406 0.01412 1.29573 A38 2.10176 0.00000 0.00000 0.00392 0.00387 2.10563 A39 1.92012 0.00003 0.00000 0.00190 0.00200 1.92212 A40 1.87693 0.00004 0.00000 -0.00239 -0.00233 1.87460 A41 1.98262 -0.00011 0.00000 -0.00138 -0.00166 1.98097 A42 1.85738 -0.00003 0.00000 0.00068 0.00063 1.85802 A43 1.91814 0.00006 0.00000 0.00168 0.00175 1.91988 A44 1.90396 0.00002 0.00000 -0.00048 -0.00037 1.90358 A45 1.98160 0.00003 0.00000 0.00031 0.00000 1.98161 A46 1.92267 -0.00003 0.00000 -0.00211 -0.00202 1.92065 A47 1.87400 -0.00001 0.00000 0.00251 0.00261 1.87661 A48 1.91914 0.00001 0.00000 -0.00017 -0.00009 1.91905 A49 1.90340 -0.00001 0.00000 0.00051 0.00061 1.90401 A50 1.85833 0.00000 0.00000 -0.00105 -0.00110 1.85723 A51 2.35224 -0.00001 0.00000 -0.00063 -0.00061 2.35162 A52 1.90263 0.00002 0.00000 0.00020 0.00016 1.90279 A53 2.02828 -0.00001 0.00000 0.00040 0.00042 2.02871 A54 2.35184 -0.00001 0.00000 0.00033 0.00034 2.35218 A55 1.90277 0.00002 0.00000 0.00022 0.00019 1.90296 A56 2.02854 -0.00001 0.00000 -0.00053 -0.00051 2.02802 A57 1.88443 -0.00004 0.00000 -0.00057 -0.00057 1.88386 D1 -1.14822 -0.00003 0.00000 -0.00507 -0.00496 -1.15319 D2 -2.95062 -0.00004 0.00000 -0.00570 -0.00566 -2.95628 D3 0.59106 0.00003 0.00000 -0.00501 -0.00504 0.58603 D4 -1.18938 -0.00005 0.00000 -0.01939 -0.01934 -1.20872 D5 1.82423 -0.00001 0.00000 -0.00576 -0.00569 1.81854 D6 0.02183 -0.00003 0.00000 -0.00638 -0.00639 0.01544 D7 -2.71967 0.00005 0.00000 -0.00570 -0.00576 -2.72543 D8 1.78307 -0.00003 0.00000 -0.02008 -0.02006 1.76301 D9 0.00511 0.00001 0.00000 -0.00744 -0.00744 -0.00233 D10 2.97673 0.00001 0.00000 -0.00424 -0.00427 2.97245 D11 -2.96802 -0.00001 0.00000 -0.00694 -0.00691 -2.97494 D12 0.00359 -0.00001 0.00000 -0.00374 -0.00374 -0.00015 D13 0.98799 0.00004 0.00000 0.02660 0.02660 1.01459 D14 -0.95750 0.00004 0.00000 0.02385 0.02387 -0.93363 D15 -1.11971 -0.00006 0.00000 0.01984 0.01995 -1.09976 D16 -3.06519 -0.00007 0.00000 0.01709 0.01722 -3.04798 D17 -0.58277 -0.00002 0.00000 0.03298 0.03298 -0.54979 D18 -2.74380 -0.00004 0.00000 0.03460 0.03465 -2.70915 D19 1.52255 -0.00002 0.00000 0.03554 0.03556 1.55811 D20 1.17487 0.00006 0.00000 0.03432 0.03429 1.20916 D21 -0.98615 0.00004 0.00000 0.03594 0.03596 -0.95020 D22 -3.00299 0.00006 0.00000 0.03689 0.03687 -2.96612 D23 2.94476 0.00004 0.00000 0.03335 0.03331 2.97807 D24 0.78373 0.00002 0.00000 0.03497 0.03497 0.81871 D25 -1.23310 0.00004 0.00000 0.03592 0.03588 -1.19722 D26 1.59813 0.00004 0.00000 0.03935 0.03929 1.63742 D27 -0.56290 0.00002 0.00000 0.04097 0.04096 -0.52194 D28 -2.57974 0.00004 0.00000 0.04191 0.04187 -2.53787 D29 1.15171 0.00000 0.00000 -0.00534 -0.00545 1.14626 D30 -1.81923 -0.00001 0.00000 -0.00844 -0.00852 -1.82775 D31 2.95508 0.00000 0.00000 -0.00425 -0.00427 2.95080 D32 -0.01587 -0.00001 0.00000 -0.00735 -0.00735 -0.02322 D33 -0.58465 -0.00001 0.00000 -0.00605 -0.00603 -0.59068 D34 2.72760 -0.00001 0.00000 -0.00915 -0.00910 2.71849 D35 1.20964 -0.00004 0.00000 -0.01929 -0.01932 1.19032 D36 -1.76131 -0.00004 0.00000 -0.02239 -0.02239 -1.78370 D37 -1.02018 0.00008 0.00000 0.02699 0.02704 -0.99315 D38 0.92955 0.00005 0.00000 0.02131 0.02133 0.95089 D39 1.09266 0.00003 0.00000 0.02290 0.02283 1.11549 D40 3.04240 0.00001 0.00000 0.01722 0.01712 3.05952 D41 2.70032 0.00000 0.00000 0.03626 0.03622 2.73654 D42 -1.56685 0.00001 0.00000 0.03673 0.03673 -1.53013 D43 0.54184 -0.00001 0.00000 0.03360 0.03360 0.57544 D44 0.94558 0.00001 0.00000 0.03436 0.03436 0.97994 D45 2.96159 0.00002 0.00000 0.03483 0.03486 2.99645 D46 -1.21291 0.00000 0.00000 0.03170 0.03174 -1.18117 D47 -0.82491 0.00000 0.00000 0.03431 0.03431 -0.79060 D48 1.19110 0.00001 0.00000 0.03479 0.03481 1.22591 D49 -2.98340 -0.00001 0.00000 0.03165 0.03169 -2.95170 D50 0.51583 0.00004 0.00000 0.04114 0.04116 0.55699 D51 2.53184 0.00005 0.00000 0.04161 0.04166 2.57350 D52 -1.64265 0.00003 0.00000 0.03848 0.03854 -1.60411 D53 0.01825 0.00000 0.00000 -0.02966 -0.02964 -0.01139 D54 0.01897 -0.00002 0.00000 -0.04438 -0.04436 -0.02539 D55 -1.85413 0.00003 0.00000 -0.01073 -0.01073 -1.86486 D56 1.78442 0.00005 0.00000 -0.01914 -0.01916 1.76526 D57 0.03549 -0.00001 0.00000 -0.04391 -0.04391 -0.00841 D58 0.03621 -0.00004 0.00000 -0.05862 -0.05863 -0.02241 D59 -1.83688 0.00002 0.00000 -0.02497 -0.02499 -1.86188 D60 1.80166 0.00003 0.00000 -0.03339 -0.03343 1.76824 D61 1.87458 -0.00001 0.00000 -0.01888 -0.01887 1.85572 D62 1.87530 -0.00004 0.00000 -0.03360 -0.03358 1.84172 D63 0.00221 0.00002 0.00000 0.00005 0.00005 0.00225 D64 -2.64243 0.00003 0.00000 -0.00836 -0.00838 -2.65082 D65 -1.75552 -0.00004 0.00000 -0.02552 -0.02548 -1.78100 D66 -1.75481 -0.00006 0.00000 -0.04023 -0.04020 -1.79500 D67 2.65528 -0.00001 0.00000 -0.00658 -0.00656 2.64872 D68 0.01064 0.00000 0.00000 -0.01500 -0.01500 -0.00435 D69 -1.20238 -0.00003 0.00000 -0.00815 -0.00822 -1.21060 D70 1.94835 -0.00003 0.00000 -0.00434 -0.00444 1.94391 D71 3.12536 -0.00001 0.00000 -0.00706 -0.00700 3.11836 D72 -0.00709 -0.00002 0.00000 -0.00325 -0.00322 -0.01031 D73 -0.79970 0.00000 0.00000 -0.00348 -0.00353 -0.80323 D74 2.35103 -0.00001 0.00000 0.00033 0.00025 2.35128 D75 0.43977 0.00002 0.00000 -0.00196 -0.00197 0.43780 D76 -2.69268 0.00002 0.00000 0.00185 0.00181 -2.69087 D77 1.20024 0.00002 0.00000 0.00348 0.00356 1.20380 D78 -1.95235 0.00003 0.00000 0.00564 0.00573 -1.94662 D79 -3.12723 -0.00002 0.00000 0.00100 0.00096 -3.12628 D80 0.00336 -0.00001 0.00000 0.00316 0.00313 0.00649 D81 0.79259 0.00001 0.00000 0.00806 0.00805 0.80065 D82 -2.36000 0.00002 0.00000 0.01021 0.01023 -2.34977 D83 -0.44828 -0.00003 0.00000 0.00726 0.00728 -0.44099 D84 2.68232 -0.00002 0.00000 0.00942 0.00946 2.69178 D85 0.02738 -0.00004 0.00000 -0.04480 -0.04477 -0.01739 D86 2.19032 -0.00004 0.00000 -0.04747 -0.04749 2.14284 D87 -2.06128 -0.00004 0.00000 -0.04854 -0.04851 -2.10980 D88 -2.13219 -0.00003 0.00000 -0.04758 -0.04753 -2.17972 D89 0.03076 -0.00004 0.00000 -0.05025 -0.05025 -0.01949 D90 2.06233 -0.00003 0.00000 -0.05132 -0.05127 2.01106 D91 2.12080 -0.00005 0.00000 -0.04907 -0.04906 2.07174 D92 -1.99943 -0.00005 0.00000 -0.05174 -0.05178 -2.05121 D93 0.03214 -0.00004 0.00000 -0.05281 -0.05280 -0.02066 D94 0.00919 0.00001 0.00000 0.00523 0.00517 0.01436 D95 -3.12517 0.00001 0.00000 0.00825 0.00817 -3.11700 D96 -0.00781 0.00000 0.00000 -0.00520 -0.00514 -0.01296 D97 3.12507 0.00001 0.00000 -0.00348 -0.00342 3.12166 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.095124 0.001800 NO RMS Displacement 0.020772 0.001200 NO Predicted change in Energy=-3.091108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652078 -0.674143 1.276614 2 6 0 1.087903 -1.327688 0.128794 3 6 0 1.111765 1.385082 0.145920 4 6 0 0.662797 0.723280 1.285415 5 6 0 -0.506292 -0.662427 -1.166487 6 6 0 -0.488414 0.745323 -1.168858 7 1 0 0.966938 2.473496 0.047130 8 1 0 0.929626 -2.413741 0.021139 9 6 0 2.199250 0.785083 -0.679612 10 1 0 2.152838 1.183232 -1.727834 11 1 0 3.180011 1.133187 -0.249254 12 6 0 2.177044 -0.737733 -0.699293 13 1 0 2.098897 -1.106075 -1.756787 14 1 0 3.155422 -1.125563 -0.298789 15 6 0 -1.691216 -1.081484 -0.367224 16 6 0 -1.659993 1.197028 -0.368735 17 8 0 -2.186689 -2.154817 -0.063542 18 8 0 -2.123848 2.283494 -0.061687 19 8 0 -2.354938 0.067123 0.106614 20 1 0 -0.106575 -1.314239 -1.947981 21 1 0 -0.069087 1.382531 -1.950431 22 1 0 0.161681 -1.230613 2.089829 23 1 0 0.180965 1.277499 2.105276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390883 0.000000 3 C 2.393781 2.712929 0.000000 4 C 1.397492 2.392688 1.392123 0.000000 5 C 2.703831 2.159115 2.921098 3.049390 0.000000 6 C 3.048924 2.909647 2.167603 2.710946 1.407866 7 H 3.393877 3.803985 1.102443 2.165435 3.671142 8 H 2.163204 1.102793 3.805233 3.392712 2.557228 9 C 2.889620 2.520399 1.491350 2.495164 3.106814 10 H 3.837816 3.299375 2.153028 3.392853 3.285200 11 H 3.461959 3.252036 2.120672 2.976508 4.201710 12 C 2.496753 1.489967 2.521021 2.892503 2.724744 13 H 3.388417 2.150962 3.286424 3.829350 2.707819 14 H 2.992058 2.120924 3.267666 3.484410 3.791509 15 C 2.891221 2.833752 3.768816 3.395551 1.489455 16 C 3.399136 3.764659 2.825399 2.890675 2.329165 17 O 3.470880 3.382911 4.842990 4.268805 2.503487 18 O 4.271350 4.836554 3.364437 3.466171 3.537728 19 O 3.310668 3.714720 3.708988 3.305577 2.360196 20 H 3.373913 2.395820 3.626997 3.898496 1.093327 21 H 3.894073 3.606534 2.406056 3.382450 2.233287 22 H 1.100666 2.170938 3.394599 2.171611 3.372331 23 H 2.171989 3.393526 2.171876 1.100678 3.865239 6 7 8 9 10 6 C 0.000000 7 H 2.565786 0.000000 8 H 3.661504 4.887448 0.000000 9 C 2.732120 2.213026 3.512189 0.000000 10 H 2.735037 2.494321 4.182507 1.122251 0.000000 11 H 3.801769 2.604220 4.209280 1.126177 1.801052 12 C 3.086197 3.511908 2.209994 1.523105 2.179126 13 H 3.235353 4.165186 2.497640 2.178728 2.290125 14 H 4.187454 4.226387 2.591510 2.170221 2.894457 15 C 2.329501 4.458179 2.965560 4.326360 4.664435 16 C 1.488903 2.950098 4.460469 3.893598 4.047841 17 O 3.537890 5.601686 3.128199 5.315921 5.722231 18 O 2.503286 3.098532 5.603086 4.616952 4.719816 19 O 2.360232 4.102320 4.117081 4.676991 4.993090 20 H 2.234866 4.413596 2.481945 3.366414 3.375021 21 H 1.092120 2.500760 4.392744 2.667823 2.241923 22 H 3.866004 4.305982 2.503799 3.985539 4.936184 23 H 3.383967 2.506817 4.304576 3.474414 4.311602 11 12 13 14 15 11 H 0.000000 12 C 2.169981 0.000000 13 H 2.907879 1.122531 0.000000 14 H 2.259427 1.126072 1.800662 0.000000 15 C 5.352339 3.897675 4.036886 4.847322 0.000000 16 C 4.841899 4.309922 4.621712 5.346733 2.278727 17 O 6.296580 4.631897 4.725799 5.445443 1.220556 18 O 5.430406 5.294528 5.673985 6.288766 3.406406 19 O 5.647901 4.672916 4.968430 5.652515 1.408669 20 H 4.435900 2.665801 2.223509 3.660063 2.250346 21 H 3.675978 3.332563 3.306178 4.406350 3.348017 22 H 4.491010 3.476179 4.308686 3.831321 3.081003 23 H 3.815615 3.988873 4.927010 4.516817 3.896553 16 17 18 19 20 16 C 0.000000 17 O 3.406672 0.000000 18 O 1.220593 4.438755 0.000000 19 O 1.409110 2.234788 2.234731 0.000000 20 H 3.348670 2.929941 4.535545 3.344347 0.000000 21 H 2.251034 4.534029 2.932768 3.344675 2.697031 22 H 3.905954 3.317530 4.711859 3.456969 4.047576 23 H 3.084855 4.700037 3.319626 3.448255 4.819614 21 22 23 21 H 0.000000 22 H 4.817207 0.000000 23 H 4.064766 2.508233 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 -0.845025 0.707331 1.432604 2 6 0 -1.299482 1.360666 0.291912 3 6 0 -1.305831 -1.352232 0.302982 4 6 0 -0.846723 -0.690148 1.438266 5 6 0 0.282420 0.708561 -1.024949 6 6 0 0.273489 -0.699266 -1.030392 7 1 0 -1.155329 -2.439471 0.199822 8 1 0 -1.149505 2.447951 0.184812 9 6 0 -2.407468 -0.757344 -0.507345 10 1 0 -2.371772 -1.152816 -1.557000 11 1 0 -3.380471 -1.112695 -0.065455 12 6 0 -2.395221 0.765624 -0.523737 13 1 0 -2.332797 1.136849 -1.581268 14 1 0 -3.370911 1.146273 -0.110005 15 6 0 1.474658 1.133389 -0.239732 16 6 0 1.457944 -1.145268 -0.246186 17 8 0 1.967077 2.209182 0.060184 18 8 0 1.932561 -2.229432 0.052434 19 8 0 2.151626 -0.012014 0.222996 20 1 0 -0.131291 1.359565 -1.799805 21 1 0 -0.151613 -1.337377 -1.808099 22 1 0 -0.347945 1.265089 2.240864 23 1 0 -0.351042 -1.243123 2.250677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579350 0.8584783 0.6513209 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6726614741 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.514860390025E-01 A.U. after 15 cycles Convg = 0.2123D-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 -0.000541071 0.000762643 0.001614253 2 6 0.000705398 -0.002175523 -0.000946321 3 6 0.001012007 0.000144663 -0.000566728 4 6 -0.000241195 0.000378814 0.000484678 5 6 -0.000262571 -0.000048030 -0.000629734 6 6 -0.000438373 -0.000247552 0.000203205 7 1 0.000011017 -0.000143885 -0.000083517 8 1 0.000018590 0.000050419 -0.000049221 9 6 -0.000539259 0.000177238 0.000233558 10 1 -0.000092622 -0.000055622 -0.000008418 11 1 -0.000047325 0.000040054 -0.000031365 12 6 0.000367411 0.000419721 -0.000353866 13 1 0.000079905 0.000032816 -0.000015717 14 1 -0.000015589 0.000039132 0.000051452 15 6 -0.000026121 -0.000216419 0.000082287 16 6 -0.000054560 0.000303715 0.000137599 17 8 0.000077058 -0.000004515 0.000095420 18 8 -0.000018210 0.000018066 -0.000025629 19 8 -0.000097687 0.000042776 -0.000160427 20 1 -0.000093592 0.000126646 0.000098625 21 1 0.000347251 0.000402858 -0.000095173 22 1 -0.000026239 -0.000025235 0.000034267 23 1 -0.000124223 -0.000022779 -0.000069229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175523 RMS 0.000444258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001906785 RMS 0.000188279 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 17 21 23 24 25 26 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 --- -0.04765 0.00075 0.00209 0.00605 0.00718 Eigenvalues --- 0.00803 0.00939 0.01023 0.01215 0.01526 Eigenvalues --- 0.01563 0.01700 0.02027 0.02159 0.02268 Eigenvalues --- 0.02568 0.02741 0.02998 0.03245 0.03265 Eigenvalues --- 0.03377 0.03710 0.04568 0.05179 0.05499 Eigenvalues --- 0.05836 0.06040 0.06319 0.06670 0.06690 Eigenvalues --- 0.07322 0.09203 0.10007 0.10144 0.10309 Eigenvalues --- 0.12534 0.14500 0.15690 0.16706 0.22063 Eigenvalues --- 0.23912 0.24940 0.25878 0.26319 0.28480 Eigenvalues --- 0.29922 0.30868 0.32291 0.32373 0.33205 Eigenvalues --- 0.34653 0.36142 0.36610 0.36864 0.37497 Eigenvalues --- 0.39956 0.41121 0.45173 0.50197 0.57544 Eigenvalues --- 0.69685 1.18793 1.19532 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.42961 -0.42726 -0.24122 -0.20604 -0.17488 D64 R12 D84 D67 D56 1 0.15674 -0.15203 -0.14814 -0.14427 0.13952 RFO step: Lambda0=1.558239568D-06 Lambda=-4.15558776D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615692 RMS(Int)= 0.00002563 Iteration 2 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62839 0.00191 0.00000 0.00525 0.00526 2.63364 R2 2.64088 0.00034 0.00000 -0.00051 -0.00050 2.64037 R3 2.07996 0.00005 0.00000 -0.00009 -0.00009 2.07986 R4 4.08014 0.00027 0.00000 0.00691 0.00689 4.08703 R5 2.08398 -0.00016 0.00000 -0.00110 -0.00109 2.08288 R6 2.81563 0.00059 0.00000 0.00157 0.00157 2.81720 R7 4.52744 0.00008 0.00000 0.00643 0.00644 4.53388 R8 2.63073 0.00058 0.00000 0.00259 0.00259 2.63332 R9 4.09618 0.00017 0.00000 -0.01154 -0.01156 4.08461 R10 2.08331 -0.00021 0.00000 -0.00020 -0.00019 2.08312 R11 2.81824 -0.00048 0.00000 -0.00220 -0.00219 2.81605 R12 4.54679 0.00005 0.00000 -0.01580 -0.01579 4.53100 R13 2.07998 -0.00001 0.00000 -0.00017 -0.00017 2.07981 R14 2.66048 0.00035 0.00000 0.00142 0.00141 2.66189 R15 4.83246 0.00020 0.00000 0.00813 0.00814 4.84059 R16 2.81466 0.00008 0.00000 -0.00044 -0.00044 2.81422 R17 2.06609 -0.00016 0.00000 -0.00093 -0.00093 2.06516 R18 4.84863 0.00006 0.00000 -0.01167 -0.01167 4.83697 R19 2.81362 0.00012 0.00000 0.00068 0.00068 2.81430 R20 2.06381 0.00032 0.00000 0.00192 0.00192 2.06573 R21 2.12075 -0.00001 0.00000 0.00030 0.00030 2.12105 R22 2.12817 -0.00004 0.00000 -0.00003 -0.00003 2.12814 R23 2.87825 0.00012 0.00000 -0.00036 -0.00035 2.87790 R24 2.12128 0.00000 0.00000 -0.00012 -0.00012 2.12115 R25 2.12797 -0.00001 0.00000 -0.00001 -0.00001 2.12796 R26 2.30652 0.00000 0.00000 -0.00001 -0.00001 2.30651 R27 2.66200 0.00020 0.00000 0.00063 0.00063 2.66263 R28 2.30659 0.00002 0.00000 -0.00005 -0.00005 2.30654 R29 2.66283 0.00013 0.00000 -0.00030 -0.00030 2.66254 A1 2.06309 -0.00024 0.00000 0.00046 0.00046 2.06355 A2 2.10804 0.00011 0.00000 -0.00136 -0.00136 2.10668 A3 2.09938 0.00012 0.00000 0.00087 0.00087 2.10026 A4 1.69002 -0.00004 0.00000 -0.00128 -0.00127 1.68874 A5 2.09247 0.00012 0.00000 0.00142 0.00142 2.09390 A6 2.09630 -0.00026 0.00000 -0.00314 -0.00315 2.09315 A7 2.16095 -0.00009 0.00000 -0.00170 -0.00172 2.15923 A8 1.65521 -0.00013 0.00000 -0.00144 -0.00145 1.65375 A9 2.02706 0.00019 0.00000 0.00220 0.00221 2.02928 A10 1.41957 0.00001 0.00000 0.00479 0.00480 1.42437 A11 1.45097 0.00002 0.00000 -0.00328 -0.00329 1.44768 A12 1.68917 0.00006 0.00000 -0.00028 -0.00027 1.68889 A13 2.09477 -0.00014 0.00000 -0.00051 -0.00051 2.09425 A14 2.09094 0.00019 0.00000 0.00158 0.00157 2.09251 A15 2.15842 0.00012 0.00000 0.00152 0.00150 2.15992 A16 1.65470 -0.00011 0.00000 0.00171 0.00170 1.65641 A17 2.03017 -0.00003 0.00000 -0.00136 -0.00135 2.02883 A18 1.42882 -0.00007 0.00000 -0.00499 -0.00499 1.42383 A19 1.44563 -0.00011 0.00000 0.00359 0.00360 1.44922 A20 2.06313 0.00003 0.00000 -0.00029 -0.00029 2.06284 A21 2.09999 -0.00002 0.00000 0.00051 0.00051 2.10050 A22 2.10773 -0.00001 0.00000 -0.00049 -0.00049 2.10725 A23 1.87520 0.00001 0.00000 0.00179 0.00177 1.87697 A24 1.75055 -0.00001 0.00000 -0.00380 -0.00380 1.74674 A25 2.31644 -0.00004 0.00000 0.00063 0.00060 2.31703 A26 1.86746 -0.00002 0.00000 0.00001 0.00002 1.86748 A27 2.20220 0.00007 0.00000 -0.00041 -0.00041 2.20179 A28 1.57561 0.00004 0.00000 -0.00578 -0.00577 1.56984 A29 1.28532 -0.00006 0.00000 0.00380 0.00380 1.28912 A30 2.10212 -0.00003 0.00000 0.00110 0.00110 2.10322 A31 1.87913 0.00012 0.00000 -0.00077 -0.00079 1.87834 A32 1.73695 -0.00002 0.00000 0.00845 0.00846 1.74541 A33 2.31842 0.00007 0.00000 0.00048 0.00044 2.31885 A34 1.86759 0.00006 0.00000 -0.00010 -0.00011 1.86749 A35 2.20123 0.00000 0.00000 0.00088 0.00088 2.20210 A36 1.55810 0.00001 0.00000 0.00958 0.00958 1.56768 A37 1.29573 -0.00013 0.00000 -0.00682 -0.00680 1.28893 A38 2.10563 -0.00006 0.00000 -0.00253 -0.00252 2.10311 A39 1.92212 -0.00008 0.00000 -0.00040 -0.00039 1.92173 A40 1.87460 -0.00016 0.00000 0.00035 0.00035 1.87495 A41 1.98097 0.00035 0.00000 0.00125 0.00124 1.98220 A42 1.85802 0.00008 0.00000 -0.00028 -0.00029 1.85773 A43 1.91988 -0.00016 0.00000 -0.00097 -0.00097 1.91891 A44 1.90358 -0.00004 0.00000 -0.00001 0.00000 1.90358 A45 1.98161 -0.00002 0.00000 0.00047 0.00045 1.98206 A46 1.92065 0.00004 0.00000 0.00032 0.00032 1.92097 A47 1.87661 0.00002 0.00000 -0.00081 -0.00080 1.87581 A48 1.91905 -0.00005 0.00000 -0.00047 -0.00046 1.91860 A49 1.90401 0.00002 0.00000 0.00003 0.00003 1.90404 A50 1.85723 0.00000 0.00000 0.00045 0.00044 1.85767 A51 2.35162 0.00003 0.00000 0.00050 0.00050 2.35213 A52 1.90279 -0.00008 0.00000 -0.00013 -0.00014 1.90265 A53 2.02871 0.00005 0.00000 -0.00034 -0.00034 2.02837 A54 2.35218 0.00006 0.00000 -0.00013 -0.00013 2.35204 A55 1.90296 -0.00013 0.00000 -0.00032 -0.00032 1.90263 A56 2.02802 0.00008 0.00000 0.00044 0.00044 2.02847 A57 1.88386 0.00017 0.00000 0.00063 0.00062 1.88449 D1 -1.15319 0.00009 0.00000 0.00474 0.00476 -1.14843 D2 -2.95628 0.00005 0.00000 0.00347 0.00348 -2.95280 D3 0.58603 -0.00015 0.00000 0.00159 0.00159 0.58762 D4 -1.20872 0.00010 0.00000 0.01008 0.01007 -1.19865 D5 1.81854 0.00005 0.00000 0.00465 0.00466 1.82320 D6 0.01544 0.00002 0.00000 0.00338 0.00338 0.01882 D7 -2.72543 -0.00019 0.00000 0.00149 0.00149 -2.72394 D8 1.76301 0.00006 0.00000 0.00998 0.00997 1.77298 D9 -0.00233 -0.00005 0.00000 0.00026 0.00026 -0.00208 D10 2.97245 -0.00006 0.00000 -0.00155 -0.00155 2.97090 D11 -2.97494 -0.00001 0.00000 0.00058 0.00058 -2.97435 D12 -0.00015 -0.00002 0.00000 -0.00123 -0.00123 -0.00138 D13 1.01459 -0.00006 0.00000 -0.00952 -0.00952 1.00507 D14 -0.93363 -0.00004 0.00000 -0.00855 -0.00854 -0.94217 D15 -1.09976 0.00023 0.00000 -0.00582 -0.00581 -1.10557 D16 -3.04798 0.00025 0.00000 -0.00485 -0.00483 -3.05281 D17 -0.54979 0.00008 0.00000 -0.00760 -0.00760 -0.55739 D18 -2.70915 0.00013 0.00000 -0.00758 -0.00758 -2.71672 D19 1.55811 0.00010 0.00000 -0.00782 -0.00783 1.55028 D20 1.20916 -0.00010 0.00000 -0.01058 -0.01058 1.19858 D21 -0.95020 -0.00005 0.00000 -0.01056 -0.01056 -0.96075 D22 -2.96612 -0.00007 0.00000 -0.01081 -0.01081 -2.97693 D23 2.97807 -0.00011 0.00000 -0.00930 -0.00930 2.96876 D24 0.81871 -0.00005 0.00000 -0.00928 -0.00928 0.80943 D25 -1.19722 -0.00008 0.00000 -0.00953 -0.00953 -1.20675 D26 1.63742 -0.00008 0.00000 -0.01249 -0.01249 1.62493 D27 -0.52194 -0.00003 0.00000 -0.01247 -0.01247 -0.53441 D28 -2.53787 -0.00005 0.00000 -0.01272 -0.01272 -2.55058 D29 1.14626 0.00000 0.00000 0.00462 0.00461 1.15087 D30 -1.82775 0.00000 0.00000 0.00634 0.00632 -1.82143 D31 2.95080 0.00000 0.00000 0.00356 0.00356 2.95436 D32 -0.02322 0.00001 0.00000 0.00528 0.00527 -0.01794 D33 -0.59068 0.00005 0.00000 0.00243 0.00243 -0.58824 D34 2.71849 0.00005 0.00000 0.00415 0.00415 2.72264 D35 1.19032 0.00013 0.00000 0.00985 0.00986 1.20018 D36 -1.78370 0.00013 0.00000 0.01157 0.01158 -1.77212 D37 -0.99315 -0.00024 0.00000 -0.00973 -0.00972 -1.00287 D38 0.95089 -0.00014 0.00000 -0.00663 -0.00662 0.94427 D39 1.11549 -0.00006 0.00000 -0.00784 -0.00784 1.10764 D40 3.05952 0.00004 0.00000 -0.00474 -0.00474 3.05478 D41 2.73654 0.00004 0.00000 -0.00867 -0.00867 2.72788 D42 -1.53013 0.00000 0.00000 -0.00902 -0.00902 -1.53914 D43 0.57544 0.00006 0.00000 -0.00800 -0.00800 0.56744 D44 0.97994 0.00000 0.00000 -0.00968 -0.00968 0.97026 D45 2.99645 -0.00003 0.00000 -0.01003 -0.01002 2.98642 D46 -1.18117 0.00002 0.00000 -0.00901 -0.00901 -1.19018 D47 -0.79060 0.00006 0.00000 -0.00960 -0.00960 -0.80020 D48 1.22591 0.00002 0.00000 -0.00995 -0.00994 1.21597 D49 -2.95170 0.00008 0.00000 -0.00893 -0.00893 -2.96064 D50 0.55699 -0.00008 0.00000 -0.01304 -0.01304 0.54395 D51 2.57350 -0.00011 0.00000 -0.01339 -0.01339 2.56012 D52 -1.60411 -0.00006 0.00000 -0.01238 -0.01238 -1.61649 D53 -0.01139 0.00000 0.00000 0.00968 0.00968 -0.00171 D54 -0.02539 0.00007 0.00000 0.01485 0.01487 -0.01052 D55 -1.86486 -0.00005 0.00000 0.00051 0.00052 -1.86434 D56 1.76526 -0.00007 0.00000 0.00494 0.00494 1.77020 D57 -0.00841 -0.00003 0.00000 0.01433 0.01433 0.00591 D58 -0.02241 0.00003 0.00000 0.01951 0.01951 -0.00290 D59 -1.86188 -0.00009 0.00000 0.00517 0.00516 -1.85671 D60 1.76824 -0.00010 0.00000 0.00960 0.00959 1.77783 D61 1.85572 -0.00001 0.00000 0.00614 0.00613 1.86185 D62 1.84172 0.00005 0.00000 0.01131 0.01132 1.85304 D63 0.00225 -0.00007 0.00000 -0.00303 -0.00303 -0.00078 D64 -2.65082 -0.00009 0.00000 0.00140 0.00140 -2.64942 D65 -1.78100 0.00002 0.00000 0.00793 0.00793 -1.77307 D66 -1.79500 0.00009 0.00000 0.01311 0.01312 -1.78188 D67 2.64872 -0.00003 0.00000 -0.00123 -0.00123 2.64749 D68 -0.00435 -0.00005 0.00000 0.00320 0.00320 -0.00116 D69 -1.21060 0.00007 0.00000 0.00899 0.00898 -1.20162 D70 1.94391 0.00009 0.00000 0.00634 0.00633 1.95024 D71 3.11836 0.00007 0.00000 0.00857 0.00857 3.12694 D72 -0.01031 0.00008 0.00000 0.00591 0.00591 -0.00439 D73 -0.80323 0.00003 0.00000 0.00671 0.00671 -0.79652 D74 2.35128 0.00005 0.00000 0.00406 0.00405 2.35534 D75 0.43780 0.00000 0.00000 0.00739 0.00738 0.44518 D76 -2.69087 0.00001 0.00000 0.00473 0.00473 -2.68614 D77 1.20380 -0.00008 0.00000 -0.00186 -0.00186 1.20194 D78 -1.94662 -0.00011 0.00000 -0.00328 -0.00327 -1.94989 D79 -3.12628 0.00006 0.00000 0.00063 0.00062 -3.12565 D80 0.00649 0.00003 0.00000 -0.00079 -0.00079 0.00571 D81 0.80065 -0.00003 0.00000 -0.00389 -0.00390 0.79675 D82 -2.34977 -0.00007 0.00000 -0.00530 -0.00531 -2.35508 D83 -0.44099 0.00010 0.00000 -0.00242 -0.00241 -0.44340 D84 2.69178 0.00007 0.00000 -0.00383 -0.00382 2.68795 D85 -0.01739 0.00006 0.00000 0.01068 0.01068 -0.00671 D86 2.14284 0.00005 0.00000 0.01108 0.01109 2.15392 D87 -2.10980 0.00003 0.00000 0.01137 0.01138 -2.09842 D88 -2.17972 0.00004 0.00000 0.01103 0.01104 -2.16868 D89 -0.01949 0.00003 0.00000 0.01144 0.01144 -0.00805 D90 2.01106 0.00001 0.00000 0.01173 0.01173 2.02280 D91 2.07174 0.00006 0.00000 0.01193 0.01193 2.08367 D92 -2.05121 0.00005 0.00000 0.01233 0.01233 -2.03888 D93 -0.02066 0.00003 0.00000 0.01262 0.01263 -0.00803 D94 0.01436 -0.00006 0.00000 -0.00638 -0.00639 0.00797 D95 -3.11700 -0.00005 0.00000 -0.00849 -0.00850 -3.12550 D96 -0.01296 0.00002 0.00000 0.00450 0.00450 -0.00846 D97 3.12166 -0.00001 0.00000 0.00338 0.00338 3.12504 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.024995 0.001800 NO RMS Displacement 0.006154 0.001200 NO Predicted change in Energy=-2.016570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651559 -0.673183 1.279153 2 6 0 1.087285 -1.331327 0.130550 3 6 0 1.113501 1.383353 0.142933 4 6 0 0.663768 0.723976 1.285205 5 6 0 -0.504526 -0.656490 -1.168788 6 6 0 -0.488917 0.752023 -1.163089 7 1 0 0.972673 2.472155 0.043772 8 1 0 0.925498 -2.416257 0.022724 9 6 0 2.196854 0.781014 -0.684231 10 1 0 2.143014 1.172320 -1.734843 11 1 0 3.179382 1.134511 -0.262422 12 6 0 2.179324 -0.741763 -0.695488 13 1 0 2.108180 -1.115744 -1.751427 14 1 0 3.156470 -1.124416 -0.287097 15 6 0 -1.688955 -1.081991 -0.372635 16 6 0 -1.664344 1.197246 -0.364309 17 8 0 -2.179063 -2.157766 -0.068910 18 8 0 -2.131306 2.281192 -0.053189 19 8 0 -2.359224 0.063313 0.100972 20 1 0 -0.102037 -1.302536 -1.952953 21 1 0 -0.071211 1.395758 -1.941598 22 1 0 0.160677 -1.228330 2.092912 23 1 0 0.181562 1.280774 2.102975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393664 0.000000 3 C 2.394520 2.714835 0.000000 4 C 1.397225 2.395176 1.393493 0.000000 5 C 2.707254 2.162763 2.915405 3.048390 0.000000 6 C 3.049007 2.915177 2.161485 2.706218 1.408611 7 H 3.394471 3.806197 1.102341 2.166266 3.666175 8 H 2.166094 1.102214 3.806157 3.394617 2.561532 9 C 2.890935 2.521308 1.490190 2.496455 3.098172 10 H 3.835947 3.295830 2.151853 3.392620 3.267175 11 H 3.469020 3.257553 2.119929 2.981946 4.195279 12 C 2.497594 1.490796 2.520922 2.892827 2.726598 13 H 3.391463 2.151869 3.289904 3.833018 2.715993 14 H 2.988533 2.121030 3.263060 3.478829 3.794632 15 C 2.893706 2.832467 3.767956 3.397831 1.489221 16 C 3.400424 3.769619 2.829903 2.892229 2.329958 17 O 3.468960 3.375176 4.839977 4.268460 2.503524 18 O 4.271745 4.841836 3.372440 3.468236 3.538495 19 O 3.315924 3.718107 3.715385 3.313210 2.360151 20 H 3.377943 2.399228 3.617218 3.896007 1.092835 21 H 3.895658 3.615647 2.397700 3.376943 2.235335 22 H 1.100617 2.172573 3.395759 2.171863 3.377600 23 H 2.171987 3.396155 2.172740 1.100588 3.863695 6 7 8 9 10 6 C 0.000000 7 H 2.559612 0.000000 8 H 3.666704 4.888685 0.000000 9 C 2.728280 2.211010 3.512645 0.000000 10 H 2.725915 2.494541 4.177232 1.122409 0.000000 11 H 3.796566 2.598578 4.215359 1.126164 1.800975 12 C 3.093470 3.511663 2.211750 1.522919 2.178369 13 H 3.252631 4.169548 2.497535 2.178178 2.288389 14 H 4.192522 4.220636 2.596551 2.170080 2.897941 15 C 2.329917 4.459777 2.961746 4.320577 4.649893 16 C 1.489262 2.957326 4.462565 3.896723 4.046598 17 O 3.538459 5.601991 3.116650 5.306948 5.704836 18 O 2.503533 3.111359 5.604984 4.624037 4.725184 19 O 2.360132 4.111852 4.116284 4.678620 4.987009 20 H 2.234899 4.403430 2.489879 3.351974 3.348542 21 H 1.093138 2.487975 4.402664 2.665145 2.235053 22 H 3.865917 4.307192 2.506352 3.986979 4.934013 23 H 3.375840 2.507103 4.306846 3.475584 4.311369 11 12 13 14 15 11 H 0.000000 12 C 2.169808 0.000000 13 H 2.903145 1.122466 0.000000 14 H 2.259179 1.126065 1.800903 0.000000 15 C 5.350301 3.896609 4.039856 4.846366 0.000000 16 C 4.845203 4.317779 4.637452 5.351293 2.279385 17 O 6.292016 4.625278 4.721983 5.439056 1.220552 18 O 5.437101 5.303992 5.691786 6.293923 3.407157 19 O 5.652935 4.677704 4.977877 5.655456 1.409002 20 H 4.423211 2.664637 2.227232 3.663969 2.250412 21 H 3.668001 3.344651 3.330698 4.416626 3.349325 22 H 4.499243 3.476615 4.310961 3.827534 3.085689 23 H 3.821442 3.989123 4.930676 4.510817 3.900017 16 17 18 19 20 16 C 0.000000 17 O 3.407096 0.000000 18 O 1.220568 4.439243 0.000000 19 O 1.408953 2.234841 2.234882 0.000000 20 H 3.348657 2.931735 4.535432 3.343508 0.000000 21 H 2.250627 4.536247 2.931565 3.344026 2.698494 22 H 3.905388 3.318390 4.709106 3.462090 4.055064 23 H 3.082505 4.702466 3.316510 3.456272 4.817101 21 22 23 21 H 0.000000 22 H 4.818390 0.000000 23 H 4.054095 2.509211 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 -0.847632 0.700123 1.436210 2 6 0 -1.304423 1.358154 0.295755 3 6 0 -1.302697 -1.356679 0.297698 4 6 0 -0.845464 -0.697101 1.436873 5 6 0 0.277811 0.704715 -1.026021 6 6 0 0.276691 -0.703896 -1.025715 7 1 0 -1.151986 -2.443587 0.192469 8 1 0 -1.155112 2.445097 0.190222 9 6 0 -2.402434 -0.762343 -0.513480 10 1 0 -2.357755 -1.149039 -1.566225 11 1 0 -3.375932 -1.127541 -0.080842 12 6 0 -2.400632 0.760566 -0.518915 13 1 0 -2.346552 1.139308 -1.574168 14 1 0 -3.376452 1.131581 -0.096841 15 6 0 1.467702 1.139314 -0.243038 16 6 0 1.466526 -1.140071 -0.243445 17 8 0 1.950540 2.218899 0.058809 18 8 0 1.948418 -2.220343 0.057519 19 8 0 2.155538 -0.000846 0.217618 20 1 0 -0.141060 1.349592 -1.802531 21 1 0 -0.144123 -1.348900 -1.801495 22 1 0 -0.352304 1.257161 2.245972 23 1 0 -0.347379 -1.252045 2.246343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576489 0.8579904 0.6508902 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6063479231 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515030334985E-01 A.U. after 14 cycles Convg = 0.4075D-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 0.000109586 -0.000141302 -0.000473033 2 6 -0.000130285 0.000621289 0.000277689 3 6 -0.000356849 -0.000091405 0.000312715 4 6 0.000172926 -0.000094283 -0.000322050 5 6 0.000099546 0.000013291 0.000180715 6 6 0.000133354 0.000148337 0.000004246 7 1 -0.000032437 0.000024634 0.000062361 8 1 -0.000001561 -0.000052189 -0.000000315 9 6 0.000214586 -0.000095582 -0.000060275 10 1 -0.000032243 -0.000004686 -0.000005413 11 1 0.000028267 0.000006965 -0.000027496 12 6 -0.000147875 -0.000140324 0.000106477 13 1 0.000033363 -0.000031084 0.000010109 14 1 -0.000001516 0.000016411 0.000022265 15 6 -0.000001272 0.000090473 -0.000070056 16 6 0.000001444 -0.000086632 -0.000046717 17 8 -0.000008625 -0.000015338 0.000004593 18 8 0.000000348 -0.000003614 0.000002581 19 8 0.000009711 0.000001126 0.000056941 20 1 -0.000012224 -0.000032078 -0.000062159 21 1 -0.000101644 -0.000136072 0.000019774 22 1 0.000004690 0.000005826 -0.000001000 23 1 0.000018709 -0.000003765 0.000008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621289 RMS 0.000141484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000550315 RMS 0.000061560 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 21 23 24 25 26 27 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 --- -0.04731 -0.00035 0.00258 0.00632 0.00738 Eigenvalues --- 0.00813 0.00969 0.01060 0.01223 0.01496 Eigenvalues --- 0.01576 0.01696 0.02026 0.02153 0.02263 Eigenvalues --- 0.02570 0.02752 0.03001 0.03245 0.03266 Eigenvalues --- 0.03376 0.03713 0.04546 0.05186 0.05510 Eigenvalues --- 0.05838 0.06043 0.06339 0.06670 0.06692 Eigenvalues --- 0.07316 0.09209 0.10008 0.10143 0.10342 Eigenvalues --- 0.12542 0.14504 0.15697 0.16716 0.22146 Eigenvalues --- 0.23907 0.24980 0.25889 0.26345 0.28532 Eigenvalues --- 0.29957 0.30876 0.32291 0.32373 0.33241 Eigenvalues --- 0.34799 0.36160 0.36618 0.36874 0.37547 Eigenvalues --- 0.40088 0.41126 0.45321 0.50326 0.57626 Eigenvalues --- 0.69828 1.18794 1.19533 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R7 1 -0.43190 -0.42964 -0.24500 -0.20994 -0.17893 R12 D64 D84 D56 D67 1 -0.15719 0.15709 -0.14913 0.14208 -0.13932 RFO step: Lambda0=1.031882195D-07 Lambda=-3.56000479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06078532 RMS(Int)= 0.00205349 Iteration 2 RMS(Cart)= 0.00253314 RMS(Int)= 0.00066456 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00066455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00055 0.00000 -0.01805 -0.01768 2.61597 R2 2.64037 -0.00015 0.00000 0.00085 0.00159 2.64196 R3 2.07986 -0.00001 0.00000 0.00040 0.00040 2.08026 R4 4.08703 -0.00007 0.00000 0.01849 0.01740 4.10443 R5 2.08288 0.00007 0.00000 0.00393 0.00481 2.08769 R6 2.81720 -0.00020 0.00000 -0.00678 -0.00671 2.81049 R7 4.53388 0.00000 0.00000 0.03071 0.03077 4.56466 R8 2.63332 -0.00035 0.00000 -0.01222 -0.01190 2.62142 R9 4.08461 -0.00006 0.00000 -0.00352 -0.00458 4.08003 R10 2.08312 0.00006 0.00000 0.00043 0.00130 2.08443 R11 2.81605 0.00018 0.00000 0.00963 0.00932 2.82537 R12 4.53100 -0.00001 0.00000 -0.00699 -0.00685 4.52415 R13 2.07981 0.00000 0.00000 0.00101 0.00101 2.08082 R14 2.66189 -0.00009 0.00000 -0.00502 -0.00566 2.65623 R15 4.84059 -0.00004 0.00000 0.00891 0.00897 4.84957 R16 2.81422 -0.00002 0.00000 -0.00281 -0.00282 2.81140 R17 2.06516 0.00006 0.00000 0.00124 0.00194 2.06710 R18 4.83697 -0.00004 0.00000 0.00390 0.00389 4.84086 R19 2.81430 -0.00002 0.00000 0.00205 0.00194 2.81624 R20 2.06573 -0.00010 0.00000 -0.00446 -0.00381 2.06192 R21 2.12105 0.00000 0.00000 0.00060 0.00060 2.12165 R22 2.12814 0.00002 0.00000 -0.00122 -0.00122 2.12692 R23 2.87790 -0.00004 0.00000 0.00087 0.00059 2.87849 R24 2.12115 0.00000 0.00000 -0.00103 -0.00103 2.12012 R25 2.12796 0.00000 0.00000 0.00132 0.00132 2.12927 R26 2.30651 0.00002 0.00000 0.00046 0.00046 2.30697 R27 2.66263 -0.00004 0.00000 0.00040 0.00060 2.66323 R28 2.30654 0.00000 0.00000 -0.00012 -0.00012 2.30642 R29 2.66254 -0.00004 0.00000 -0.00144 -0.00130 2.66123 A1 2.06355 0.00006 0.00000 -0.00340 -0.00410 2.05945 A2 2.10668 -0.00002 0.00000 0.00700 0.00734 2.11402 A3 2.10026 -0.00004 0.00000 -0.00219 -0.00193 2.09833 A4 1.68874 -0.00002 0.00000 0.00350 0.00361 1.69235 A5 2.09390 -0.00001 0.00000 0.00192 0.00227 2.09617 A6 2.09315 0.00006 0.00000 -0.00161 -0.00202 2.09113 A7 2.15923 0.00000 0.00000 0.00403 0.00290 2.16213 A8 1.65375 0.00007 0.00000 0.00429 0.00344 1.65719 A9 2.02928 -0.00006 0.00000 -0.00116 -0.00095 2.02832 A10 1.42437 0.00000 0.00000 0.02211 0.02247 1.44684 A11 1.44768 0.00002 0.00000 -0.02428 -0.02406 1.42362 A12 1.68889 -0.00002 0.00000 -0.01318 -0.01300 1.67589 A13 2.09425 0.00002 0.00000 -0.00449 -0.00409 2.09017 A14 2.09251 -0.00006 0.00000 0.01004 0.00959 2.10211 A15 2.15992 -0.00004 0.00000 -0.01695 -0.01799 2.14193 A16 1.65641 0.00005 0.00000 -0.00291 -0.00378 1.65263 A17 2.02883 0.00004 0.00000 -0.00060 -0.00049 2.02834 A18 1.42383 0.00003 0.00000 -0.01944 -0.01912 1.40471 A19 1.44922 0.00004 0.00000 0.02355 0.02353 1.47275 A20 2.06284 0.00004 0.00000 0.00565 0.00484 2.06768 A21 2.10050 -0.00002 0.00000 -0.00534 -0.00502 2.09548 A22 2.10725 -0.00002 0.00000 -0.00167 -0.00128 2.10597 A23 1.87697 -0.00001 0.00000 0.01062 0.00889 1.88586 A24 1.74674 0.00001 0.00000 -0.03802 -0.03717 1.70957 A25 2.31703 0.00001 0.00000 0.01048 0.00733 2.32437 A26 1.86748 -0.00001 0.00000 0.00249 0.00247 1.86995 A27 2.20179 -0.00001 0.00000 -0.00012 0.00067 2.20246 A28 1.56984 0.00000 0.00000 -0.06060 -0.05958 1.51027 A29 1.28912 0.00002 0.00000 0.03157 0.03204 1.32116 A30 2.10322 0.00001 0.00000 0.00599 0.00528 2.10850 A31 1.87834 -0.00004 0.00000 -0.01251 -0.01427 1.86407 A32 1.74541 0.00002 0.00000 0.03734 0.03808 1.78348 A33 2.31885 -0.00002 0.00000 -0.01244 -0.01549 2.30336 A34 1.86749 -0.00001 0.00000 -0.00213 -0.00188 1.86561 A35 2.20210 -0.00002 0.00000 -0.00531 -0.00458 2.19753 A36 1.56768 -0.00001 0.00000 0.05918 0.06019 1.62787 A37 1.28893 0.00006 0.00000 -0.02332 -0.02292 1.26600 A38 2.10311 0.00002 0.00000 -0.00289 -0.00390 2.09920 A39 1.92173 0.00002 0.00000 -0.00591 -0.00540 1.91633 A40 1.87495 0.00005 0.00000 0.00540 0.00609 1.88104 A41 1.98220 -0.00010 0.00000 -0.00095 -0.00296 1.97924 A42 1.85773 -0.00002 0.00000 0.00011 -0.00021 1.85752 A43 1.91891 0.00005 0.00000 -0.00108 -0.00084 1.91807 A44 1.90358 0.00001 0.00000 0.00275 0.00373 1.90731 A45 1.98206 -0.00001 0.00000 -0.00265 -0.00456 1.97750 A46 1.92097 0.00000 0.00000 0.00495 0.00569 1.92666 A47 1.87581 0.00000 0.00000 -0.00352 -0.00313 1.87268 A48 1.91860 0.00002 0.00000 0.00431 0.00444 1.92303 A49 1.90404 -0.00001 0.00000 -0.00335 -0.00231 1.90173 A50 1.85767 0.00000 0.00000 0.00012 -0.00018 1.85749 A51 2.35213 -0.00002 0.00000 0.00032 0.00039 2.35252 A52 1.90265 0.00004 0.00000 0.00031 0.00014 1.90279 A53 2.02837 -0.00002 0.00000 -0.00056 -0.00049 2.02788 A54 2.35204 -0.00002 0.00000 -0.00138 -0.00124 2.35080 A55 1.90263 0.00004 0.00000 0.00157 0.00128 1.90391 A56 2.02847 -0.00002 0.00000 -0.00018 -0.00003 2.02844 A57 1.88449 -0.00006 0.00000 -0.00221 -0.00221 1.88228 D1 -1.14843 -0.00004 0.00000 -0.00547 -0.00454 -1.15297 D2 -2.95280 -0.00002 0.00000 -0.00136 -0.00100 -2.95380 D3 0.58762 0.00004 0.00000 0.00132 0.00123 0.58885 D4 -1.19865 -0.00003 0.00000 0.03388 0.03451 -1.16414 D5 1.82320 -0.00002 0.00000 0.00363 0.00420 1.82740 D6 0.01882 0.00000 0.00000 0.00774 0.00774 0.02657 D7 -2.72394 0.00006 0.00000 0.01042 0.00997 -2.71397 D8 1.77298 -0.00002 0.00000 0.04298 0.04325 1.81623 D9 -0.00208 0.00003 0.00000 0.03447 0.03448 0.03240 D10 2.97090 0.00002 0.00000 0.02531 0.02496 2.99586 D11 -2.97435 0.00001 0.00000 0.02447 0.02488 -2.94947 D12 -0.00138 0.00000 0.00000 0.01532 0.01536 0.01398 D13 1.00507 -0.00001 0.00000 -0.07673 -0.07707 0.92800 D14 -0.94217 0.00000 0.00000 -0.06722 -0.06728 -1.00945 D15 -1.10557 -0.00008 0.00000 -0.07647 -0.07628 -1.18185 D16 -3.05281 -0.00007 0.00000 -0.06697 -0.06649 -3.11930 D17 -0.55739 -0.00001 0.00000 -0.08052 -0.08074 -0.63813 D18 -2.71672 -0.00004 0.00000 -0.08804 -0.08760 -2.80432 D19 1.55028 -0.00003 0.00000 -0.08883 -0.08862 1.46167 D20 1.19858 0.00002 0.00000 -0.07416 -0.07485 1.12373 D21 -0.96075 -0.00001 0.00000 -0.08168 -0.08171 -1.04246 D22 -2.97693 0.00000 0.00000 -0.08247 -0.08273 -3.05966 D23 2.96876 0.00003 0.00000 -0.07861 -0.07933 2.88943 D24 0.80943 0.00001 0.00000 -0.08614 -0.08619 0.72324 D25 -1.20675 0.00001 0.00000 -0.08693 -0.08720 -1.29395 D26 1.62493 0.00001 0.00000 -0.09113 -0.09235 1.53258 D27 -0.53441 -0.00001 0.00000 -0.09866 -0.09921 -0.63361 D28 -2.55058 -0.00001 0.00000 -0.09944 -0.10022 -2.65081 D29 1.15087 0.00001 0.00000 0.00240 0.00155 1.15241 D30 -1.82143 0.00002 0.00000 0.01195 0.01150 -1.80993 D31 2.95436 -0.00001 0.00000 -0.00230 -0.00253 2.95183 D32 -0.01794 0.00000 0.00000 0.00726 0.00743 -0.01051 D33 -0.58824 -0.00001 0.00000 0.01158 0.01188 -0.57637 D34 2.72264 0.00000 0.00000 0.02113 0.02183 2.74448 D35 1.20018 -0.00004 0.00000 0.04045 0.03937 1.23955 D36 -1.77212 -0.00003 0.00000 0.05000 0.04932 -1.72279 D37 -1.00287 0.00007 0.00000 -0.07945 -0.07939 -1.08225 D38 0.94427 0.00005 0.00000 -0.07038 -0.07054 0.87373 D39 1.10764 0.00000 0.00000 -0.07200 -0.07244 1.03520 D40 3.05478 -0.00001 0.00000 -0.06293 -0.06360 2.99118 D41 2.72788 -0.00003 0.00000 -0.09879 -0.09933 2.62854 D42 -1.53914 -0.00001 0.00000 -0.09874 -0.09904 -1.63819 D43 0.56744 -0.00003 0.00000 -0.09213 -0.09197 0.47547 D44 0.97026 -0.00002 0.00000 -0.08359 -0.08363 0.88663 D45 2.98642 0.00000 0.00000 -0.08354 -0.08334 2.90309 D46 -1.19018 -0.00002 0.00000 -0.07693 -0.07626 -1.26644 D47 -0.80020 -0.00003 0.00000 -0.08641 -0.08633 -0.88652 D48 1.21597 -0.00002 0.00000 -0.08636 -0.08604 1.12993 D49 -2.96064 -0.00003 0.00000 -0.07975 -0.07896 -3.03960 D50 0.54395 0.00001 0.00000 -0.09585 -0.09545 0.44850 D51 2.56012 0.00003 0.00000 -0.09580 -0.09516 2.46495 D52 -1.61649 0.00001 0.00000 -0.08919 -0.08809 -1.70458 D53 -0.00171 0.00000 0.00000 0.09361 0.09352 0.09181 D54 -0.01052 -0.00003 0.00000 0.13592 0.13548 0.12496 D55 -1.86434 0.00001 0.00000 0.05758 0.05736 -1.80698 D56 1.77020 0.00001 0.00000 0.07958 0.07917 1.84938 D57 0.00591 0.00002 0.00000 0.13732 0.13746 0.14337 D58 -0.00290 -0.00001 0.00000 0.17963 0.17942 0.17652 D59 -1.85671 0.00002 0.00000 0.10129 0.10129 -1.75542 D60 1.77783 0.00003 0.00000 0.12329 0.12311 1.90094 D61 1.86185 0.00001 0.00000 0.05619 0.05629 1.91815 D62 1.85304 -0.00002 0.00000 0.09850 0.09826 1.95130 D63 -0.00078 0.00001 0.00000 0.02016 0.02013 0.01935 D64 -2.64942 0.00002 0.00000 0.04216 0.04195 -2.60747 D65 -1.77307 -0.00001 0.00000 0.07530 0.07564 -1.69744 D66 -1.78188 -0.00004 0.00000 0.11762 0.11760 -1.66428 D67 2.64749 0.00000 0.00000 0.03927 0.03947 2.68696 D68 -0.00116 0.00001 0.00000 0.06127 0.06129 0.06014 D69 -1.20162 -0.00001 0.00000 -0.01016 -0.01086 -1.21248 D70 1.95024 -0.00003 0.00000 -0.01969 -0.02070 1.92954 D71 3.12694 0.00000 0.00000 -0.00728 -0.00658 3.12035 D72 -0.00439 -0.00002 0.00000 -0.01682 -0.01641 -0.02081 D73 -0.79652 0.00000 0.00000 -0.02133 -0.02197 -0.81849 D74 2.35534 -0.00001 0.00000 -0.03087 -0.03181 2.32353 D75 0.44518 0.00002 0.00000 -0.02309 -0.02316 0.42202 D76 -2.68614 0.00000 0.00000 -0.03263 -0.03299 -2.71914 D77 1.20194 0.00003 0.00000 -0.01920 -0.01845 1.18349 D78 -1.94989 0.00004 0.00000 -0.01791 -0.01689 -1.96678 D79 -3.12565 -0.00001 0.00000 -0.01855 -0.01921 3.13832 D80 0.00571 0.00000 0.00000 -0.01726 -0.01765 -0.01194 D81 0.79675 0.00002 0.00000 -0.02987 -0.02932 0.76743 D82 -2.35508 0.00003 0.00000 -0.02858 -0.02776 -2.38284 D83 -0.44340 -0.00004 0.00000 -0.03989 -0.03982 -0.48323 D84 2.68795 -0.00003 0.00000 -0.03860 -0.03826 2.64969 D85 -0.00671 0.00000 0.00000 0.11531 0.11505 0.10835 D86 2.15392 0.00001 0.00000 0.12318 0.12259 2.27651 D87 -2.09842 0.00001 0.00000 0.12384 0.12355 -1.97487 D88 -2.16868 0.00001 0.00000 0.12459 0.12491 -2.04377 D89 -0.00805 0.00002 0.00000 0.13246 0.13245 0.12439 D90 2.02280 0.00002 0.00000 0.13312 0.13340 2.15620 D91 2.08367 0.00000 0.00000 0.12348 0.12349 2.20716 D92 -2.03888 0.00001 0.00000 0.13135 0.13103 -1.90786 D93 -0.00803 0.00001 0.00000 0.13201 0.13198 0.12395 D94 0.00797 0.00001 0.00000 0.00592 0.00523 0.01321 D95 -3.12550 0.00000 0.00000 -0.00163 -0.00255 -3.12805 D96 -0.00846 -0.00001 0.00000 0.00667 0.00733 -0.00112 D97 3.12504 0.00000 0.00000 0.00768 0.00856 3.13360 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.257017 0.001800 NO RMS Displacement 0.060820 0.001200 NO Predicted change in Energy=-1.412217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626204 -0.649118 1.277651 2 6 0 1.061689 -1.321931 0.148939 3 6 0 1.143476 1.386232 0.129762 4 6 0 0.687933 0.747579 1.273842 5 6 0 -0.486173 -0.607743 -1.196989 6 6 0 -0.506712 0.796186 -1.131296 7 1 0 1.033997 2.479513 0.032658 8 1 0 0.867115 -2.403877 0.039260 9 6 0 2.187833 0.748182 -0.729073 10 1 0 2.055487 1.075182 -1.794939 11 1 0 3.190285 1.138759 -0.398430 12 6 0 2.189691 -0.772992 -0.649925 13 1 0 2.189265 -1.214245 -1.681430 14 1 0 3.144917 -1.112863 -0.158372 15 6 0 -1.665055 -1.099649 -0.434360 16 6 0 -1.686490 1.173695 -0.302697 17 8 0 -2.131792 -2.200497 -0.188123 18 8 0 -2.169066 2.229998 0.072772 19 8 0 -2.359639 0.004098 0.099940 20 1 0 -0.044263 -1.210593 -1.995629 21 1 0 -0.130202 1.478155 -1.895304 22 1 0 0.105333 -1.178582 2.090170 23 1 0 0.226331 1.322347 2.091789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384311 0.000000 3 C 2.393297 2.709466 0.000000 4 C 1.398066 2.384947 1.387197 0.000000 5 C 2.713474 2.171973 2.896888 3.052938 0.000000 6 C 3.029097 2.930069 2.159060 2.685931 1.405615 7 H 3.391848 3.803323 1.103031 2.158678 3.654326 8 H 2.161210 1.104760 3.801249 3.389391 2.566281 9 C 2.901392 2.514850 1.495121 2.502272 3.034433 10 H 3.802220 3.242291 2.152439 3.375640 3.106415 11 H 3.546867 3.299322 2.128299 3.035009 4.147808 12 C 2.485033 1.487248 2.522841 2.875464 2.736208 13 H 3.393920 2.152504 3.337150 3.851802 2.785767 14 H 2.936177 2.116126 3.214695 3.398418 3.810339 15 C 2.895484 2.797281 3.792847 3.444817 1.487730 16 C 3.341960 3.739600 2.870696 2.881828 2.326809 17 O 3.487378 3.329235 4.867551 4.333513 2.502546 18 O 4.189819 4.802060 3.418790 3.435489 3.535138 19 O 3.275508 3.669638 3.766033 3.349404 2.359291 20 H 3.388088 2.415512 3.559707 3.880720 1.093864 21 H 3.894238 3.666063 2.394076 3.353591 2.228302 22 H 1.100829 2.168765 3.391048 2.171614 3.388385 23 H 2.170114 3.385956 2.166745 1.101124 3.879301 6 7 8 9 10 6 C 0.000000 7 H 2.561672 0.000000 8 H 3.673963 4.886245 0.000000 9 C 2.724822 2.215644 3.502871 0.000000 10 H 2.661414 2.521052 4.108572 1.122727 0.000000 11 H 3.784472 2.575468 4.258985 1.125516 1.800568 12 C 3.156679 3.518570 2.209970 1.523233 2.178260 13 H 3.407752 4.232799 2.474687 2.181308 2.296140 14 H 4.233844 4.171047 2.625672 2.169147 2.941556 15 C 2.328448 4.507038 2.887423 4.283232 4.519237 16 C 1.490290 3.036227 4.408724 3.920871 4.029750 17 O 3.537028 5.654507 3.014384 5.257993 5.553849 18 O 2.503801 3.213017 5.540065 4.671327 4.761176 19 O 2.361501 4.201068 4.026657 4.681925 4.922513 20 H 2.233404 4.346663 2.528895 3.228500 3.110305 21 H 1.091124 2.464775 4.450545 2.695597 2.224792 22 H 3.827812 4.298538 2.507567 3.999669 4.896593 23 H 3.347009 2.496272 4.302119 3.483449 4.302739 11 12 13 14 15 11 H 0.000000 12 C 2.172379 0.000000 13 H 2.860902 1.121921 0.000000 14 H 2.264837 1.126762 1.800904 0.000000 15 C 5.346596 3.874563 4.052666 4.817902 0.000000 16 C 4.877839 4.351429 4.756536 5.347117 2.277254 17 O 6.286442 4.574521 4.676985 5.387716 1.220795 18 O 5.489579 5.342191 5.825383 6.282242 3.405549 19 O 5.686606 4.675743 5.034895 5.622674 1.409319 20 H 4.304974 2.644422 2.255523 3.681839 2.253183 21 H 3.658068 3.464180 3.560153 4.522910 3.336946 22 H 4.591309 3.466579 4.309177 3.781445 3.084438 23 H 3.875554 3.970167 4.952231 4.417196 3.978045 16 17 18 19 20 16 C 0.000000 17 O 3.405376 0.000000 18 O 1.220506 4.438326 0.000000 19 O 1.408263 2.234979 2.234209 0.000000 20 H 3.353767 2.933388 4.542107 3.350798 0.000000 21 H 2.247471 4.522533 2.931818 3.335302 2.691991 22 H 3.803898 3.352559 4.567407 3.381691 4.088662 23 H 3.068313 4.813436 3.261623 3.520296 4.816222 21 22 23 21 H 0.000000 22 H 4.795595 0.000000 23 H 4.006034 2.503855 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 -0.816551 0.602165 1.465073 2 6 0 -1.271548 1.328874 0.378248 3 6 0 -1.336908 -1.375254 0.221323 4 6 0 -0.869724 -0.792896 1.390474 5 6 0 0.262156 0.695139 -1.023037 6 6 0 0.292236 -0.710139 -1.029697 7 1 0 -1.222034 -2.461355 0.066837 8 1 0 -1.085158 2.416323 0.321608 9 6 0 -2.396807 -0.701247 -0.589673 10 1 0 -2.277021 -0.972344 -1.672574 11 1 0 -3.392226 -1.115096 -0.266164 12 6 0 -2.406953 0.813833 -0.432612 13 1 0 -2.423334 1.307301 -1.440048 14 1 0 -3.357452 1.121544 0.088407 15 6 0 1.448293 1.155427 -0.251964 16 6 0 1.485524 -1.121476 -0.237339 17 8 0 1.911560 2.245398 0.044156 18 8 0 1.979680 -2.192284 0.077008 19 8 0 2.156894 0.030561 0.215735 20 1 0 -0.194325 1.335038 -1.783754 21 1 0 -0.090466 -1.354669 -1.822585 22 1 0 -0.287902 1.092899 2.296658 23 1 0 -0.393461 -1.405604 2.171649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602803 0.8590680 0.6516096 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8389472422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.511065588437E-01 A.U. after 15 cycles Convg = 0.4541D-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 -0.001379524 0.001748739 0.006172428 2 6 0.001952118 -0.008442947 -0.004055431 3 6 0.004797507 0.002133788 -0.003550483 4 6 -0.002397204 0.000794121 0.004368173 5 6 -0.001703700 -0.001302615 -0.002164893 6 6 -0.001703832 -0.001059903 -0.001698194 7 1 0.000433190 -0.000339591 -0.000488356 8 1 0.000073153 0.001089390 0.000032117 9 6 -0.002270289 0.001324948 0.000895932 10 1 0.000222929 0.000094443 0.000068475 11 1 -0.000279225 -0.000228361 0.000325276 12 6 0.001930494 0.001790643 -0.001131117 13 1 -0.000256554 0.000386475 -0.000195658 14 1 -0.000014458 -0.000160049 -0.000183674 15 6 0.000054159 -0.001182568 0.001315530 16 6 -0.000230452 0.001247770 0.000645105 17 8 -0.000088658 0.000222200 -0.000334143 18 8 -0.000102570 0.000002509 -0.000203688 19 8 0.000099532 -0.000006517 -0.000313816 20 1 -0.000165811 0.000324980 0.000909080 21 1 0.001241027 0.001502952 -0.000382223 22 1 -0.000206054 -0.000017851 -0.000101898 23 1 -0.000005775 0.000077445 0.000071457 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442947 RMS 0.001884947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007194066 RMS 0.000827192 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 26 27 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 --- -0.04720 0.00072 0.00211 0.00614 0.00768 Eigenvalues --- 0.00823 0.00975 0.01071 0.01252 0.01412 Eigenvalues --- 0.01584 0.01696 0.02020 0.02165 0.02258 Eigenvalues --- 0.02566 0.02728 0.03001 0.03264 0.03282 Eigenvalues --- 0.03376 0.03706 0.04538 0.05184 0.05527 Eigenvalues --- 0.05850 0.06045 0.06380 0.06669 0.06699 Eigenvalues --- 0.07304 0.09212 0.09995 0.10155 0.10385 Eigenvalues --- 0.12533 0.14504 0.15707 0.16718 0.22187 Eigenvalues --- 0.23880 0.25022 0.25884 0.26343 0.28685 Eigenvalues --- 0.30002 0.30886 0.32291 0.32373 0.33424 Eigenvalues --- 0.34832 0.36176 0.36622 0.36888 0.37546 Eigenvalues --- 0.40220 0.41129 0.45709 0.50538 0.57647 Eigenvalues --- 0.69863 1.18794 1.19534 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.43380 0.43059 0.25022 0.21130 0.18403 R12 D64 D84 D67 D56 1 0.16097 -0.15417 0.14510 0.13933 -0.13883 RFO step: Lambda0=3.275220901D-05 Lambda=-6.52745453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03373243 RMS(Int)= 0.00060694 Iteration 2 RMS(Cart)= 0.00075351 RMS(Int)= 0.00022599 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61597 0.00719 0.00000 0.01950 0.01960 2.63557 R2 2.64196 0.00196 0.00000 -0.00221 -0.00200 2.63996 R3 2.08026 0.00003 0.00000 -0.00061 -0.00061 2.07966 R4 4.10443 0.00113 0.00000 -0.01438 -0.01479 4.08964 R5 2.08769 -0.00122 0.00000 -0.00601 -0.00570 2.08200 R6 2.81049 0.00257 0.00000 0.00630 0.00636 2.81685 R7 4.56466 0.00012 0.00000 -0.02605 -0.02604 4.53862 R8 2.62142 0.00502 0.00000 0.01367 0.01376 2.63519 R9 4.08003 0.00117 0.00000 0.00184 0.00148 4.08152 R10 2.08443 -0.00091 0.00000 -0.00157 -0.00128 2.08314 R11 2.82537 -0.00204 0.00000 -0.00909 -0.00923 2.81614 R12 4.52415 0.00060 0.00000 0.00125 0.00133 4.52548 R13 2.08082 0.00010 0.00000 -0.00095 -0.00095 2.07987 R14 2.65623 0.00192 0.00000 0.00693 0.00677 2.66300 R15 4.84957 0.00039 0.00000 -0.01350 -0.01347 4.83610 R16 2.81140 0.00045 0.00000 0.00220 0.00222 2.81362 R17 2.06710 -0.00101 0.00000 -0.00291 -0.00263 2.06448 R18 4.84086 0.00080 0.00000 0.00061 0.00061 4.84147 R19 2.81624 0.00046 0.00000 -0.00111 -0.00116 2.81508 R20 2.06192 0.00113 0.00000 0.00434 0.00456 2.06649 R21 2.12165 -0.00006 0.00000 0.00001 0.00001 2.12166 R22 2.12692 -0.00023 0.00000 0.00066 0.00066 2.12757 R23 2.87849 0.00072 0.00000 -0.00052 -0.00061 2.87788 R24 2.12012 0.00003 0.00000 0.00040 0.00040 2.12053 R25 2.12927 -0.00004 0.00000 -0.00089 -0.00089 2.12838 R26 2.30697 -0.00023 0.00000 -0.00036 -0.00036 2.30660 R27 2.66323 0.00061 0.00000 -0.00055 -0.00049 2.66274 R28 2.30642 -0.00002 0.00000 0.00000 0.00000 2.30642 R29 2.66123 0.00065 0.00000 0.00088 0.00090 2.66213 A1 2.05945 -0.00062 0.00000 0.00368 0.00346 2.06291 A2 2.11402 0.00023 0.00000 -0.00708 -0.00697 2.10705 A3 2.09833 0.00035 0.00000 0.00231 0.00237 2.10070 A4 1.69235 0.00025 0.00000 -0.00056 -0.00056 1.69179 A5 2.09617 0.00004 0.00000 -0.00164 -0.00160 2.09456 A6 2.09113 -0.00090 0.00000 -0.00518 -0.00522 2.08591 A7 2.16213 -0.00002 0.00000 0.00112 0.00077 2.16289 A8 1.65719 -0.00073 0.00000 0.00220 0.00191 1.65910 A9 2.02832 0.00103 0.00000 0.00560 0.00565 2.03397 A10 1.44684 0.00000 0.00000 -0.01422 -0.01409 1.43275 A11 1.42362 0.00000 0.00000 0.01870 0.01875 1.44237 A12 1.67589 0.00033 0.00000 0.00996 0.00999 1.68588 A13 2.09017 -0.00009 0.00000 0.00367 0.00375 2.09391 A14 2.10211 0.00058 0.00000 -0.00461 -0.00465 2.09746 A15 2.14193 0.00045 0.00000 0.01447 0.01408 2.15601 A16 1.65263 -0.00056 0.00000 -0.00055 -0.00084 1.65179 A17 2.02834 -0.00046 0.00000 -0.00272 -0.00274 2.02560 A18 1.40471 -0.00030 0.00000 0.01182 0.01191 1.41662 A19 1.47275 -0.00046 0.00000 -0.01731 -0.01734 1.45541 A20 2.06768 -0.00057 0.00000 -0.00380 -0.00404 2.06364 A21 2.09548 0.00031 0.00000 0.00517 0.00524 2.10072 A22 2.10597 0.00028 0.00000 0.00027 0.00036 2.10633 A23 1.88586 0.00013 0.00000 -0.00213 -0.00275 1.88311 A24 1.70957 -0.00010 0.00000 0.02208 0.02238 1.73195 A25 2.32437 -0.00016 0.00000 -0.00016 -0.00124 2.32313 A26 1.86995 0.00009 0.00000 -0.00215 -0.00223 1.86772 A27 2.20246 0.00012 0.00000 -0.00164 -0.00133 2.20113 A28 1.51027 0.00016 0.00000 0.03458 0.03488 1.54515 A29 1.32116 -0.00022 0.00000 -0.02005 -0.01988 1.30128 A30 2.10850 -0.00012 0.00000 -0.00155 -0.00178 2.10672 A31 1.86407 0.00049 0.00000 0.00848 0.00786 1.87193 A32 1.78348 -0.00022 0.00000 -0.02119 -0.02095 1.76253 A33 2.30336 0.00017 0.00000 0.00938 0.00835 2.31171 A34 1.86561 0.00000 0.00000 0.00104 0.00115 1.86676 A35 2.19753 0.00030 0.00000 0.00373 0.00402 2.20154 A36 1.62787 0.00012 0.00000 -0.03371 -0.03335 1.59452 A37 1.26600 -0.00058 0.00000 0.01133 0.01144 1.27744 A38 2.09920 -0.00018 0.00000 0.00172 0.00131 2.10052 A39 1.91633 -0.00032 0.00000 0.00202 0.00212 1.91845 A40 1.88104 -0.00059 0.00000 -0.00253 -0.00232 1.87872 A41 1.97924 0.00144 0.00000 0.00457 0.00406 1.98330 A42 1.85752 0.00029 0.00000 -0.00010 -0.00019 1.85733 A43 1.91807 -0.00060 0.00000 -0.00030 -0.00030 1.91777 A44 1.90731 -0.00029 0.00000 -0.00402 -0.00373 1.90358 A45 1.97750 0.00012 0.00000 0.00378 0.00343 1.98093 A46 1.92666 0.00003 0.00000 -0.00288 -0.00270 1.92396 A47 1.87268 -0.00001 0.00000 -0.00009 -0.00006 1.87263 A48 1.92303 -0.00028 0.00000 -0.00331 -0.00340 1.91963 A49 1.90173 0.00008 0.00000 0.00106 0.00137 1.90310 A50 1.85749 0.00006 0.00000 0.00148 0.00142 1.85891 A51 2.35252 0.00024 0.00000 -0.00038 -0.00039 2.35213 A52 1.90279 -0.00051 0.00000 -0.00002 -0.00004 1.90275 A53 2.02788 0.00027 0.00000 0.00040 0.00039 2.02827 A54 2.35080 0.00021 0.00000 0.00094 0.00100 2.35180 A55 1.90391 -0.00047 0.00000 -0.00092 -0.00103 1.90288 A56 2.02844 0.00026 0.00000 -0.00005 0.00001 2.02845 A57 1.88228 0.00089 0.00000 0.00229 0.00229 1.88457 D1 -1.15297 0.00048 0.00000 0.00494 0.00529 -1.14768 D2 -2.95380 0.00029 0.00000 0.00384 0.00401 -2.94979 D3 0.58885 -0.00042 0.00000 0.00602 0.00603 0.59488 D4 -1.16414 0.00030 0.00000 -0.01679 -0.01660 -1.18074 D5 1.82740 0.00020 0.00000 -0.00252 -0.00230 1.82510 D6 0.02657 0.00001 0.00000 -0.00362 -0.00358 0.02298 D7 -2.71397 -0.00071 0.00000 -0.00144 -0.00156 -2.71553 D8 1.81623 0.00002 0.00000 -0.02426 -0.02419 1.79204 D9 0.03240 -0.00039 0.00000 -0.02175 -0.02173 0.01067 D10 2.99586 -0.00023 0.00000 -0.01146 -0.01158 2.98427 D11 -2.94947 -0.00010 0.00000 -0.01345 -0.01327 -2.96274 D12 0.01398 0.00006 0.00000 -0.00316 -0.00312 0.01086 D13 0.92800 0.00026 0.00000 0.04459 0.04441 0.97241 D14 -1.00945 0.00017 0.00000 0.03862 0.03854 -0.97092 D15 -1.18185 0.00128 0.00000 0.04956 0.04947 -1.13237 D16 -3.11930 0.00119 0.00000 0.04359 0.04360 -3.07570 D17 -0.63813 0.00018 0.00000 0.03340 0.03328 -0.60485 D18 -2.80432 0.00043 0.00000 0.03718 0.03731 -2.76702 D19 1.46167 0.00035 0.00000 0.03698 0.03706 1.49873 D20 1.12373 -0.00014 0.00000 0.03303 0.03273 1.15646 D21 -1.04246 0.00010 0.00000 0.03681 0.03676 -1.00571 D22 -3.05966 0.00002 0.00000 0.03660 0.03651 -3.02315 D23 2.88943 -0.00031 0.00000 0.03700 0.03674 2.92618 D24 0.72324 -0.00006 0.00000 0.04078 0.04077 0.76401 D25 -1.29395 -0.00014 0.00000 0.04058 0.04052 -1.25343 D26 1.53258 -0.00003 0.00000 0.04470 0.04419 1.57677 D27 -0.63361 0.00021 0.00000 0.04848 0.04822 -0.58539 D28 -2.65081 0.00013 0.00000 0.04828 0.04797 -2.60284 D29 1.15241 -0.00018 0.00000 -0.00116 -0.00146 1.15095 D30 -1.80993 -0.00035 0.00000 -0.01202 -0.01216 -1.82209 D31 2.95183 0.00016 0.00000 0.00570 0.00560 2.95743 D32 -0.01051 0.00000 0.00000 -0.00517 -0.00509 -0.01561 D33 -0.57637 0.00016 0.00000 -0.00568 -0.00561 -0.58197 D34 2.74448 0.00000 0.00000 -0.01655 -0.01630 2.72818 D35 1.23955 0.00033 0.00000 -0.02279 -0.02323 1.21632 D36 -1.72279 0.00017 0.00000 -0.03366 -0.03393 -1.75672 D37 -1.08225 -0.00061 0.00000 0.04733 0.04729 -1.03496 D38 0.87373 -0.00053 0.00000 0.04274 0.04262 0.91635 D39 1.03520 -0.00006 0.00000 0.04414 0.04403 1.07923 D40 2.99118 0.00002 0.00000 0.03955 0.03935 3.03054 D41 2.62854 0.00036 0.00000 0.04996 0.04978 2.67832 D42 -1.63819 0.00021 0.00000 0.04951 0.04938 -1.58881 D43 0.47547 0.00034 0.00000 0.04557 0.04563 0.52109 D44 0.88663 0.00021 0.00000 0.03945 0.03944 0.92607 D45 2.90309 0.00005 0.00000 0.03899 0.03905 2.94213 D46 -1.26644 0.00019 0.00000 0.03505 0.03529 -1.23115 D47 -0.88652 0.00042 0.00000 0.04036 0.04040 -0.84612 D48 1.12993 0.00027 0.00000 0.03990 0.04000 1.16994 D49 -3.03960 0.00041 0.00000 0.03596 0.03625 -3.00335 D50 0.44850 -0.00006 0.00000 0.04521 0.04537 0.49387 D51 2.46495 -0.00021 0.00000 0.04475 0.04498 2.50993 D52 -1.70458 -0.00007 0.00000 0.04081 0.04122 -1.66335 D53 0.09181 -0.00016 0.00000 -0.05590 -0.05593 0.03588 D54 0.12496 0.00019 0.00000 -0.07925 -0.07938 0.04558 D55 -1.80698 -0.00012 0.00000 -0.03604 -0.03611 -1.84309 D56 1.84938 -0.00029 0.00000 -0.04910 -0.04922 1.80016 D57 0.14337 -0.00041 0.00000 -0.08108 -0.08109 0.06228 D58 0.17652 -0.00006 0.00000 -0.10443 -0.10453 0.07199 D59 -1.75542 -0.00037 0.00000 -0.06123 -0.06126 -1.81668 D60 1.90094 -0.00054 0.00000 -0.07428 -0.07438 1.82656 D61 1.91815 -0.00018 0.00000 -0.03277 -0.03276 1.88539 D62 1.95130 0.00017 0.00000 -0.05613 -0.05621 1.89509 D63 0.01935 -0.00014 0.00000 -0.01292 -0.01293 0.00642 D64 -2.60747 -0.00031 0.00000 -0.02598 -0.02605 -2.63352 D65 -1.69744 -0.00001 0.00000 -0.04475 -0.04464 -1.74207 D66 -1.66428 0.00034 0.00000 -0.06810 -0.06809 -1.73237 D67 2.68696 0.00003 0.00000 -0.02489 -0.02482 2.66214 D68 0.06014 -0.00014 0.00000 -0.03795 -0.03793 0.02220 D69 -1.21248 0.00006 0.00000 0.00401 0.00374 -1.20874 D70 1.92954 0.00029 0.00000 0.01387 0.01350 1.94304 D71 3.12035 -0.00007 0.00000 -0.00167 -0.00141 3.11895 D72 -0.02081 0.00016 0.00000 0.00820 0.00835 -0.01245 D73 -0.81849 -0.00017 0.00000 0.01056 0.01030 -0.80820 D74 2.32353 0.00006 0.00000 0.02043 0.02005 2.34359 D75 0.42202 -0.00030 0.00000 0.00954 0.00954 0.43157 D76 -2.71914 -0.00007 0.00000 0.01941 0.01930 -2.69984 D77 1.18349 -0.00027 0.00000 0.01569 0.01596 1.19945 D78 -1.96678 -0.00036 0.00000 0.01274 0.01311 -1.95367 D79 3.13832 0.00017 0.00000 0.01663 0.01640 -3.12847 D80 -0.01194 0.00009 0.00000 0.01368 0.01354 0.00160 D81 0.76743 -0.00008 0.00000 0.02242 0.02261 0.79004 D82 -2.38284 -0.00017 0.00000 0.01947 0.01976 -2.36308 D83 -0.48323 0.00050 0.00000 0.02953 0.02956 -0.45367 D84 2.64969 0.00041 0.00000 0.02658 0.02670 2.67640 D85 0.10835 0.00011 0.00000 -0.05229 -0.05240 0.05594 D86 2.27651 0.00003 0.00000 -0.05584 -0.05605 2.22046 D87 -1.97487 -0.00001 0.00000 -0.05531 -0.05547 -2.03034 D88 -2.04377 -0.00006 0.00000 -0.05797 -0.05787 -2.10165 D89 0.12439 -0.00014 0.00000 -0.06152 -0.06152 0.06287 D90 2.15620 -0.00018 0.00000 -0.06099 -0.06094 2.09526 D91 2.20716 0.00010 0.00000 -0.05535 -0.05533 2.15183 D92 -1.90786 0.00002 0.00000 -0.05889 -0.05898 -1.96684 D93 0.12395 -0.00002 0.00000 -0.05837 -0.05840 0.06555 D94 0.01321 -0.00010 0.00000 0.00049 0.00023 0.01343 D95 -3.12805 0.00009 0.00000 0.00829 0.00795 -3.12010 D96 -0.00112 0.00001 0.00000 -0.00853 -0.00830 -0.00942 D97 3.13360 -0.00006 0.00000 -0.01087 -0.01055 3.12305 Item Value Threshold Converged? Maximum Force 0.007194 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.150007 0.001800 NO RMS Displacement 0.033707 0.001200 NO Predicted change in Energy=-3.603126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642290 -0.665313 1.280836 2 6 0 1.075202 -1.331316 0.134465 3 6 0 1.125960 1.383989 0.138013 4 6 0 0.674817 0.731312 1.284772 5 6 0 -0.497024 -0.636800 -1.180557 6 6 0 -0.496214 0.772067 -1.150021 7 1 0 1.002385 2.475062 0.040700 8 1 0 0.896363 -2.412915 0.024911 9 6 0 2.188730 0.767719 -0.705517 10 1 0 2.093219 1.127767 -1.764654 11 1 0 3.182039 1.142219 -0.330475 12 6 0 2.186979 -0.754863 -0.673980 13 1 0 2.156877 -1.160124 -1.719945 14 1 0 3.152766 -1.114056 -0.219269 15 6 0 -1.680198 -1.088811 -0.397856 16 6 0 -1.674735 1.189777 -0.340240 17 8 0 -2.164063 -2.174741 -0.121265 18 8 0 -2.151280 2.262730 -0.006609 19 8 0 -2.358945 0.040410 0.101754 20 1 0 -0.078343 -1.263977 -1.971034 21 1 0 -0.093872 1.433633 -1.922209 22 1 0 0.139980 -1.212307 2.092994 23 1 0 0.207234 1.296373 2.105402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394683 0.000000 3 C 2.395750 2.715782 0.000000 4 C 1.397009 2.395402 1.394480 0.000000 5 C 2.712435 2.164146 2.907970 3.053324 0.000000 6 C 3.044884 2.922922 2.159845 2.702072 1.409198 7 H 3.395521 3.808229 1.102353 2.166952 3.663793 8 H 2.167029 1.101744 3.805520 3.394480 2.559152 9 C 2.896663 2.520211 1.490239 2.500902 3.067835 10 H 3.820384 3.269572 2.149739 3.386449 3.188137 11 H 3.509105 3.282272 2.122591 3.010653 4.174092 12 C 2.493068 1.490614 2.521861 2.886531 2.733940 13 H 3.397572 2.153639 3.314711 3.847383 2.758259 14 H 2.958745 2.118632 3.236637 3.436241 3.804314 15 C 2.896776 2.816807 3.778416 3.419091 1.488905 16 C 3.381990 3.760772 2.847866 2.893312 2.330133 17 O 3.481362 3.357022 4.853457 4.298991 2.503274 18 O 4.246761 4.831899 3.396087 3.464063 3.538643 19 O 3.300862 3.698116 3.735115 3.328752 2.360018 20 H 3.384135 2.401734 3.593070 3.892134 1.092473 21 H 3.899617 3.638899 2.394780 3.371775 2.235905 22 H 1.100508 2.173623 3.396301 2.171849 3.384245 23 H 2.171957 3.397457 2.173098 1.100619 3.876940 6 7 8 9 10 6 C 0.000000 7 H 2.561993 0.000000 8 H 3.669311 4.889152 0.000000 9 C 2.721494 2.208908 3.510010 0.000000 10 H 2.685043 2.502883 4.143842 1.122732 0.000000 11 H 3.786584 2.581692 4.241413 1.125863 1.800724 12 C 3.123724 3.513751 2.214334 1.522909 2.177763 13 H 3.331226 4.200869 2.490562 2.178683 2.289213 14 H 4.211747 4.192074 2.614960 2.169534 2.921750 15 C 2.330330 4.482162 2.927567 4.302321 4.584760 16 C 1.489677 2.994002 4.441088 3.903579 4.028682 17 O 3.538889 5.627904 3.073158 5.286420 5.633092 18 O 2.503739 3.161159 5.581287 4.643191 4.732297 19 O 2.360514 4.150879 4.076976 4.675683 4.948493 20 H 2.234760 4.381262 2.500781 3.296808 3.237084 21 H 1.093538 2.477774 4.423547 2.670965 2.213988 22 H 3.854819 4.307244 2.508095 3.993688 4.916557 23 H 3.371575 2.506905 4.308383 3.479522 4.308445 11 12 13 14 15 11 H 0.000000 12 C 2.169576 0.000000 13 H 2.877910 1.122134 0.000000 14 H 2.259203 1.126289 1.801650 0.000000 15 C 5.350083 3.891378 4.059082 4.836328 0.000000 16 C 4.857017 4.336570 4.701794 5.350425 2.279323 17 O 6.294982 4.610110 4.717600 5.422484 1.220603 18 O 5.459370 5.326513 5.762956 6.291328 3.407025 19 O 5.665978 4.679705 5.015228 5.640461 1.409059 20 H 4.371648 2.659555 2.251675 3.678481 2.252002 21 H 3.653783 3.398510 3.440110 4.464457 3.347060 22 H 4.546550 3.472118 4.313826 3.799091 3.087496 23 H 3.847951 3.981448 4.946592 4.459868 3.939265 16 17 18 19 20 16 C 0.000000 17 O 3.406960 0.000000 18 O 1.220505 4.438970 0.000000 19 O 1.408739 2.234863 2.234630 0.000000 20 H 3.350950 2.932808 4.538027 3.346493 0.000000 21 H 2.249716 4.533151 2.930846 3.341864 2.698096 22 H 3.870895 3.337340 4.661983 3.432049 4.070216 23 H 3.087773 4.757072 3.310140 3.489602 4.822270 21 22 23 21 H 0.000000 22 H 4.814306 0.000000 23 H 4.041183 2.509613 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 -0.839273 0.662313 1.450044 2 6 0 -1.292684 1.349032 0.323999 3 6 0 -1.315717 -1.366065 0.267545 4 6 0 -0.857513 -0.734319 1.423192 5 6 0 0.270636 0.700354 -1.024620 6 6 0 0.284554 -0.708775 -1.025527 7 1 0 -1.182204 -2.453357 0.144457 8 1 0 -1.126207 2.434607 0.236512 9 6 0 -2.394765 -0.742373 -0.549446 10 1 0 -2.308312 -1.077806 -1.617406 11 1 0 -3.379630 -1.135471 -0.171183 12 6 0 -2.408154 0.779069 -0.483960 13 1 0 -2.394746 1.207738 -1.520902 14 1 0 -3.372023 1.117962 -0.010004 15 6 0 1.458455 1.147230 -0.246015 16 6 0 1.476910 -1.132008 -0.239205 17 8 0 1.934511 2.231755 0.049025 18 8 0 1.968338 -2.207059 0.064762 19 8 0 2.154626 0.014358 0.220241 20 1 0 -0.163876 1.340508 -1.795918 21 1 0 -0.120267 -1.357211 -1.807495 22 1 0 -0.332849 1.196371 2.268234 23 1 0 -0.374375 -1.312534 2.225443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575544 0.8574142 0.6506058 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5604672608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.514442130999E-01 A.U. after 15 cycles Convg = 0.3446D-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 0.000223938 -0.000266997 -0.001025250 2 6 -0.000594070 0.001534119 0.000765593 3 6 -0.000912982 -0.000639554 0.000888296 4 6 0.000569144 0.000139285 -0.000980623 5 6 0.000108203 0.000199269 0.000714754 6 6 0.000484693 -0.000082743 -0.000076400 7 1 -0.000206182 0.000009248 0.000123515 8 1 0.000145323 -0.000255821 -0.000043014 9 6 0.000272877 -0.000155115 -0.000217682 10 1 0.000232178 0.000065497 -0.000021512 11 1 -0.000002080 -0.000000499 0.000137640 12 6 -0.000209818 -0.000186107 0.000163114 13 1 -0.000168107 0.000046191 -0.000004317 14 1 0.000064199 -0.000090915 -0.000161436 15 6 0.000137091 0.000091050 -0.000143414 16 6 0.000154202 -0.000067034 -0.000115285 17 8 0.000030843 -0.000045537 0.000068773 18 8 -0.000003028 0.000051190 0.000037351 19 8 -0.000075466 -0.000018072 -0.000023288 20 1 -0.000093851 -0.000101517 -0.000222078 21 1 -0.000150068 -0.000212961 0.000171472 22 1 0.000019838 -0.000002191 0.000035752 23 1 -0.000026877 -0.000010786 -0.000071962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534119 RMS 0.000369812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001200345 RMS 0.000154653 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 18 21 22 23 26 27 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 --- -0.04792 0.00035 0.00250 0.00583 0.00758 Eigenvalues --- 0.00771 0.00941 0.01063 0.01242 0.01419 Eigenvalues --- 0.01589 0.01695 0.02009 0.02168 0.02254 Eigenvalues --- 0.02563 0.02709 0.03000 0.03257 0.03267 Eigenvalues --- 0.03374 0.03696 0.04520 0.05185 0.05538 Eigenvalues --- 0.05867 0.06045 0.06401 0.06670 0.06700 Eigenvalues --- 0.07302 0.09209 0.10016 0.10153 0.10432 Eigenvalues --- 0.12551 0.14517 0.15728 0.16721 0.22239 Eigenvalues --- 0.23913 0.25017 0.25893 0.26394 0.28759 Eigenvalues --- 0.30053 0.30901 0.32291 0.32374 0.33511 Eigenvalues --- 0.34867 0.36191 0.36639 0.36901 0.37576 Eigenvalues --- 0.40303 0.41126 0.45996 0.50805 0.57700 Eigenvalues --- 0.69976 1.18794 1.19536 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.44261 0.42421 0.26218 0.20436 0.19538 R12 D64 D84 D56 D67 1 0.15661 -0.15198 0.14115 -0.13661 0.13562 RFO step: Lambda0=1.323954630D-06 Lambda=-2.34362275D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04775441 RMS(Int)= 0.00130172 Iteration 2 RMS(Cart)= 0.00157588 RMS(Int)= 0.00042474 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00042473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 -0.00120 0.00000 -0.01320 -0.01295 2.62261 R2 2.63996 -0.00029 0.00000 0.00175 0.00226 2.64222 R3 2.07966 0.00002 0.00000 0.00060 0.00060 2.08026 R4 4.08964 -0.00028 0.00000 -0.01906 -0.01981 4.06983 R5 2.08200 0.00028 0.00000 0.00400 0.00463 2.08663 R6 2.81685 -0.00029 0.00000 -0.00057 -0.00064 2.81621 R7 4.53862 -0.00002 0.00000 -0.03242 -0.03226 4.50636 R8 2.63519 -0.00120 0.00000 -0.01220 -0.01197 2.62322 R9 4.08152 -0.00021 0.00000 0.03114 0.03036 4.11188 R10 2.08314 0.00012 0.00000 -0.00046 0.00019 2.08334 R11 2.81614 0.00030 0.00000 0.00249 0.00255 2.81869 R12 4.52548 -0.00013 0.00000 0.02949 0.02957 4.55505 R13 2.07987 -0.00005 0.00000 0.00028 0.00028 2.08015 R14 2.66300 -0.00038 0.00000 -0.00679 -0.00739 2.65561 R15 4.83610 -0.00010 0.00000 -0.01532 -0.01532 4.82077 R16 2.81362 -0.00014 0.00000 0.00202 0.00197 2.81560 R17 2.06448 0.00015 0.00000 0.00269 0.00301 2.06749 R18 4.84147 -0.00015 0.00000 0.01483 0.01478 4.85625 R19 2.81508 -0.00012 0.00000 -0.00296 -0.00297 2.81211 R20 2.06649 -0.00018 0.00000 -0.00341 -0.00301 2.06347 R21 2.12166 0.00002 0.00000 -0.00122 -0.00122 2.12044 R22 2.12757 0.00004 0.00000 0.00100 0.00100 2.12857 R23 2.87788 -0.00017 0.00000 0.00043 0.00042 2.87831 R24 2.12053 -0.00001 0.00000 0.00080 0.00080 2.12132 R25 2.12838 0.00002 0.00000 -0.00045 -0.00045 2.12793 R26 2.30660 0.00004 0.00000 -0.00011 -0.00011 2.30649 R27 2.66274 -0.00006 0.00000 -0.00121 -0.00114 2.66159 R28 2.30642 0.00006 0.00000 0.00020 0.00020 2.30662 R29 2.66213 -0.00003 0.00000 0.00146 0.00155 2.66368 A1 2.06291 0.00005 0.00000 -0.00115 -0.00151 2.06140 A2 2.10705 -0.00001 0.00000 0.00264 0.00282 2.10987 A3 2.10070 -0.00003 0.00000 -0.00158 -0.00145 2.09925 A4 1.69179 -0.00003 0.00000 -0.00553 -0.00534 1.68645 A5 2.09456 0.00006 0.00000 0.00146 0.00163 2.09619 A6 2.08591 0.00012 0.00000 0.01385 0.01353 2.09945 A7 2.16289 0.00001 0.00000 -0.00348 -0.00443 2.15847 A8 1.65910 0.00013 0.00000 0.00167 0.00102 1.66011 A9 2.03397 -0.00022 0.00000 -0.01366 -0.01341 2.02056 A10 1.43275 -0.00002 0.00000 -0.02699 -0.02677 1.40598 A11 1.44237 0.00002 0.00000 0.02078 0.02090 1.46327 A12 1.68588 -0.00006 0.00000 0.00465 0.00477 1.69064 A13 2.09391 -0.00004 0.00000 -0.00311 -0.00288 2.09103 A14 2.09746 -0.00001 0.00000 -0.00580 -0.00614 2.09132 A15 2.15601 -0.00009 0.00000 0.00448 0.00369 2.15970 A16 1.65179 0.00010 0.00000 -0.00106 -0.00156 1.65022 A17 2.02560 0.00004 0.00000 0.01035 0.01054 2.03614 A18 1.41662 0.00006 0.00000 0.01882 0.01913 1.43575 A19 1.45541 0.00007 0.00000 -0.02260 -0.02242 1.43300 A20 2.06364 0.00015 0.00000 0.00141 0.00104 2.06468 A21 2.10072 -0.00006 0.00000 -0.00369 -0.00356 2.09717 A22 2.10633 -0.00010 0.00000 0.00166 0.00185 2.10818 A23 1.88311 -0.00006 0.00000 -0.00832 -0.00934 1.87376 A24 1.73195 -0.00001 0.00000 0.02746 0.02778 1.75972 A25 2.32313 0.00001 0.00000 -0.00420 -0.00638 2.31675 A26 1.86772 0.00004 0.00000 -0.00070 -0.00052 1.86720 A27 2.20113 -0.00004 0.00000 0.00262 0.00298 2.20411 A28 1.54515 -0.00005 0.00000 0.04742 0.04803 1.59317 A29 1.30128 0.00004 0.00000 -0.03337 -0.03299 1.26829 A30 2.10672 -0.00002 0.00000 -0.00576 -0.00619 2.10053 A31 1.87193 -0.00005 0.00000 0.00869 0.00756 1.87949 A32 1.76253 -0.00002 0.00000 -0.03696 -0.03644 1.72610 A33 2.31171 -0.00001 0.00000 0.00831 0.00596 2.31767 A34 1.86676 0.00003 0.00000 0.00264 0.00269 1.86946 A35 2.20154 -0.00001 0.00000 0.00247 0.00283 2.20437 A36 1.59452 -0.00010 0.00000 -0.05719 -0.05650 1.53803 A37 1.27744 0.00010 0.00000 0.02485 0.02533 1.30277 A38 2.10052 -0.00002 0.00000 0.00694 0.00635 2.10687 A39 1.91845 0.00012 0.00000 0.00703 0.00747 1.92592 A40 1.87872 0.00006 0.00000 -0.00630 -0.00610 1.87262 A41 1.98330 -0.00027 0.00000 -0.00431 -0.00537 1.97793 A42 1.85733 -0.00007 0.00000 -0.00037 -0.00053 1.85680 A43 1.91777 0.00009 0.00000 0.00266 0.00276 1.92054 A44 1.90358 0.00008 0.00000 0.00129 0.00180 1.90538 A45 1.98093 -0.00004 0.00000 0.00250 0.00133 1.98226 A46 1.92396 -0.00001 0.00000 -0.00494 -0.00466 1.91930 A47 1.87263 0.00001 0.00000 0.00444 0.00486 1.87749 A48 1.91963 0.00005 0.00000 -0.00050 -0.00024 1.91939 A49 1.90310 -0.00001 0.00000 0.00014 0.00058 1.90368 A50 1.85891 -0.00001 0.00000 -0.00172 -0.00190 1.85701 A51 2.35213 -0.00003 0.00000 -0.00097 -0.00089 2.35124 A52 1.90275 0.00003 0.00000 0.00005 -0.00011 1.90264 A53 2.02827 -0.00001 0.00000 0.00089 0.00098 2.02924 A54 2.35180 -0.00002 0.00000 0.00121 0.00126 2.35306 A55 1.90288 0.00003 0.00000 -0.00057 -0.00067 1.90221 A56 2.02845 -0.00001 0.00000 -0.00064 -0.00059 2.02786 A57 1.88457 -0.00013 0.00000 -0.00137 -0.00139 1.88317 D1 -1.14768 -0.00009 0.00000 -0.01507 -0.01435 -1.16203 D2 -2.94979 -0.00008 0.00000 -0.01183 -0.01148 -2.96127 D3 0.59488 0.00007 0.00000 -0.01335 -0.01340 0.58148 D4 -1.18074 -0.00006 0.00000 -0.05114 -0.05072 -1.23146 D5 1.82510 -0.00005 0.00000 -0.01583 -0.01541 1.80969 D6 0.02298 -0.00005 0.00000 -0.01259 -0.01254 0.01044 D7 -2.71553 0.00010 0.00000 -0.01411 -0.01446 -2.72999 D8 1.79204 -0.00002 0.00000 -0.05190 -0.05178 1.74025 D9 0.01067 0.00001 0.00000 -0.01327 -0.01331 -0.00263 D10 2.98427 -0.00001 0.00000 -0.01721 -0.01750 2.96678 D11 -2.96274 -0.00002 0.00000 -0.01294 -0.01268 -2.97542 D12 0.01086 -0.00005 0.00000 -0.01687 -0.01687 -0.00601 D13 0.97241 -0.00004 0.00000 0.06805 0.06793 1.04035 D14 -0.97092 -0.00006 0.00000 0.06005 0.06002 -0.91090 D15 -1.13237 -0.00018 0.00000 0.05453 0.05484 -1.07753 D16 -3.07570 -0.00020 0.00000 0.04653 0.04693 -3.02877 D17 -0.60485 0.00003 0.00000 0.06684 0.06683 -0.53802 D18 -2.76702 0.00000 0.00000 0.06947 0.06976 -2.69725 D19 1.49873 0.00001 0.00000 0.07161 0.07176 1.57049 D20 1.15646 0.00009 0.00000 0.06414 0.06390 1.22036 D21 -1.00571 0.00006 0.00000 0.06677 0.06683 -0.93888 D22 -3.02315 0.00007 0.00000 0.06891 0.06883 -2.95432 D23 2.92618 0.00011 0.00000 0.06224 0.06193 2.98810 D24 0.76401 0.00008 0.00000 0.06487 0.06486 0.82887 D25 -1.25343 0.00009 0.00000 0.06700 0.06685 -1.18658 D26 1.57677 0.00008 0.00000 0.07854 0.07812 1.65489 D27 -0.58539 0.00005 0.00000 0.08117 0.08105 -0.50434 D28 -2.60284 0.00006 0.00000 0.08331 0.08305 -2.51979 D29 1.15095 0.00004 0.00000 -0.01121 -0.01184 1.13911 D30 -1.82209 0.00006 0.00000 -0.00673 -0.00708 -1.82917 D31 2.95743 -0.00003 0.00000 -0.01803 -0.01831 2.93912 D32 -0.01561 -0.00001 0.00000 -0.01355 -0.01355 -0.02916 D33 -0.58197 -0.00004 0.00000 -0.01156 -0.01157 -0.59354 D34 2.72818 -0.00002 0.00000 -0.00708 -0.00681 2.72136 D35 1.21632 -0.00002 0.00000 -0.04490 -0.04534 1.17098 D36 -1.75672 0.00000 0.00000 -0.04041 -0.04058 -1.79730 D37 -1.03496 0.00010 0.00000 0.06628 0.06643 -0.96853 D38 0.91635 0.00010 0.00000 0.05684 0.05690 0.97324 D39 1.07923 0.00010 0.00000 0.06093 0.06066 1.13989 D40 3.03054 0.00010 0.00000 0.05150 0.05113 3.08166 D41 2.67832 0.00001 0.00000 0.06959 0.06936 2.74768 D42 -1.58881 0.00002 0.00000 0.06936 0.06925 -1.51956 D43 0.52109 -0.00001 0.00000 0.06385 0.06393 0.58502 D44 0.92607 0.00002 0.00000 0.06588 0.06588 0.99196 D45 2.94213 0.00004 0.00000 0.06565 0.06577 3.00790 D46 -1.23115 0.00000 0.00000 0.06014 0.06045 -1.17070 D47 -0.84612 -0.00002 0.00000 0.07303 0.07309 -0.77303 D48 1.16994 -0.00001 0.00000 0.07280 0.07298 1.24291 D49 -3.00335 -0.00004 0.00000 0.06729 0.06766 -2.93569 D50 0.49387 0.00007 0.00000 0.08005 0.08031 0.57418 D51 2.50993 0.00009 0.00000 0.07982 0.08019 2.59012 D52 -1.66335 0.00005 0.00000 0.07431 0.07487 -1.58848 D53 0.03588 0.00000 0.00000 -0.07451 -0.07436 -0.03848 D54 0.04558 -0.00009 0.00000 -0.11489 -0.11481 -0.06923 D55 -1.84309 0.00002 0.00000 -0.03759 -0.03755 -1.88064 D56 1.80016 0.00004 0.00000 -0.06406 -0.06418 1.73598 D57 0.06228 -0.00001 0.00000 -0.11430 -0.11428 -0.05199 D58 0.07199 -0.00010 0.00000 -0.15468 -0.15473 -0.08274 D59 -1.81668 0.00002 0.00000 -0.07738 -0.07747 -1.89415 D60 1.82656 0.00004 0.00000 -0.10385 -0.10410 1.72246 D61 1.88539 -0.00003 0.00000 -0.04724 -0.04711 1.83827 D62 1.89509 -0.00012 0.00000 -0.08762 -0.08757 1.80752 D63 0.00642 0.00000 0.00000 -0.01032 -0.01031 -0.00389 D64 -2.63352 0.00002 0.00000 -0.03679 -0.03693 -2.67045 D65 -1.74207 -0.00005 0.00000 -0.05713 -0.05685 -1.79893 D66 -1.73237 -0.00014 0.00000 -0.09751 -0.09731 -1.82968 D67 2.66214 -0.00002 0.00000 -0.02021 -0.02005 2.64210 D68 0.02220 0.00000 0.00000 -0.04668 -0.04667 -0.02447 D69 -1.20874 -0.00003 0.00000 0.00631 0.00591 -1.20283 D70 1.94304 -0.00005 0.00000 0.00944 0.00885 1.95189 D71 3.11895 0.00003 0.00000 0.00470 0.00512 3.12407 D72 -0.01245 0.00001 0.00000 0.00783 0.00807 -0.00439 D73 -0.80820 0.00003 0.00000 0.01928 0.01884 -0.78936 D74 2.34359 0.00002 0.00000 0.02241 0.02178 2.36537 D75 0.43157 0.00006 0.00000 0.01124 0.01122 0.44279 D76 -2.69984 0.00004 0.00000 0.01437 0.01416 -2.68567 D77 1.19945 0.00003 0.00000 0.01518 0.01562 1.21507 D78 -1.95367 0.00004 0.00000 0.01426 0.01486 -1.93881 D79 -3.12847 -0.00003 0.00000 0.01053 0.01011 -3.11835 D80 0.00160 -0.00002 0.00000 0.00961 0.00936 0.01096 D81 0.79004 0.00002 0.00000 0.02673 0.02705 0.81709 D82 -2.36308 0.00003 0.00000 0.02581 0.02629 -2.33679 D83 -0.45367 -0.00004 0.00000 0.03372 0.03381 -0.41985 D84 2.67640 -0.00003 0.00000 0.03280 0.03306 2.70945 D85 0.05594 -0.00005 0.00000 -0.08714 -0.08696 -0.03101 D86 2.22046 -0.00005 0.00000 -0.09219 -0.09229 2.12817 D87 -2.03034 -0.00004 0.00000 -0.09446 -0.09439 -2.12472 D88 -2.10165 -0.00009 0.00000 -0.09527 -0.09496 -2.19661 D89 0.06287 -0.00009 0.00000 -0.10031 -0.10029 -0.03742 D90 2.09526 -0.00008 0.00000 -0.10259 -0.10239 1.99287 D91 2.15183 -0.00010 0.00000 -0.09706 -0.09692 2.05491 D92 -1.96684 -0.00010 0.00000 -0.10210 -0.10226 -2.06909 D93 0.06555 -0.00009 0.00000 -0.10438 -0.10435 -0.03880 D94 0.01343 -0.00002 0.00000 -0.00178 -0.00218 0.01125 D95 -3.12010 -0.00004 0.00000 0.00071 0.00016 -3.11994 D96 -0.00942 0.00003 0.00000 -0.00468 -0.00425 -0.01367 D97 3.12305 0.00003 0.00000 -0.00539 -0.00484 3.11821 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.192237 0.001800 NO RMS Displacement 0.047730 0.001200 NO Predicted change in Energy=-1.598259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654586 -0.684015 1.270668 2 6 0 1.092784 -1.327234 0.121617 3 6 0 1.107772 1.382666 0.154627 4 6 0 0.661118 0.714087 1.286198 5 6 0 -0.511859 -0.672562 -1.156968 6 6 0 -0.485059 0.732322 -1.177490 7 1 0 0.947501 2.469397 0.061176 8 1 0 0.944365 -2.415190 0.005134 9 6 0 2.201003 0.793829 -0.671785 10 1 0 2.165110 1.203899 -1.715641 11 1 0 3.177894 1.137573 -0.228747 12 6 0 2.176458 -0.728676 -0.708021 13 1 0 2.088749 -1.085612 -1.768696 14 1 0 3.157874 -1.121835 -0.320415 15 6 0 -1.696395 -1.073447 -0.346958 16 6 0 -1.653786 1.204158 -0.386352 17 8 0 -2.194440 -2.139736 -0.023374 18 8 0 -2.114245 2.297847 -0.100488 19 8 0 -2.354655 0.085595 0.108079 20 1 0 -0.120452 -1.339016 -1.931320 21 1 0 -0.050819 1.359270 -1.958969 22 1 0 0.165211 -1.245807 2.081048 23 1 0 0.171450 1.260322 2.106894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387828 0.000000 3 C 2.392090 2.710142 0.000000 4 C 1.398203 2.389472 1.388147 0.000000 5 C 2.693351 2.153661 2.927020 3.044295 0.000000 6 C 3.049308 2.901558 2.175912 2.717318 1.405289 7 H 3.390085 3.799890 1.102454 2.159585 3.672262 8 H 2.163912 1.104195 3.804308 3.393189 2.551044 9 C 2.889385 2.521219 1.491589 2.492249 3.121750 10 H 3.842388 3.306363 2.155881 3.393074 3.316532 11 H 3.454491 3.247416 2.119541 2.967923 4.213367 12 C 2.496657 1.490275 2.518732 2.890455 2.726124 13 H 3.384647 2.150258 3.279311 3.822228 2.703329 14 H 2.998280 2.121833 3.271255 3.490789 3.790595 15 C 2.880188 2.839628 3.761307 3.379400 1.489949 16 C 3.411670 3.769566 2.819703 2.897650 2.328072 17 O 3.451176 3.389251 4.831521 4.244231 2.503740 18 O 4.293948 4.845160 3.359171 3.483365 3.536540 19 O 3.316541 3.725736 3.697697 3.298159 2.360306 20 H 3.358933 2.384665 3.642424 3.895960 1.094067 21 H 3.886279 3.585244 2.410429 3.384410 2.232511 22 H 1.100824 2.169422 3.392401 2.172301 3.357347 23 H 2.170977 3.389045 2.168643 1.100767 3.854315 6 7 8 9 10 6 C 0.000000 7 H 2.569816 0.000000 8 H 3.653585 4.884910 0.000000 9 C 2.733944 2.217211 3.512145 0.000000 10 H 2.745066 2.498226 4.189164 1.122088 0.000000 11 H 3.805466 2.613898 4.203032 1.126392 1.800274 12 C 3.072228 3.511362 2.207028 1.523134 2.179512 13 H 3.206072 4.158000 2.494768 2.179017 2.291399 14 H 4.176534 4.234183 2.584254 2.169985 2.888127 15 C 2.327642 4.439426 2.982928 4.333814 4.687304 16 C 1.488103 2.927082 4.472509 3.887060 4.043634 17 O 3.535913 5.578804 3.150998 5.324111 5.748856 18 O 2.503008 3.070807 5.619517 4.605411 4.703011 19 O 2.359308 4.072954 4.141022 4.675875 5.000484 20 H 2.234197 4.428834 2.458015 3.394791 3.425891 21 H 1.091942 2.511974 4.369742 2.654669 2.234657 22 H 3.867029 4.300535 2.506782 3.985304 4.941205 23 H 3.390718 2.499816 4.303973 3.472427 4.311570 11 12 13 14 15 11 H 0.000000 12 C 2.171511 0.000000 13 H 2.915515 1.122555 0.000000 14 H 2.261356 1.126051 1.800516 0.000000 15 C 5.353623 3.904897 4.043365 4.854582 0.000000 16 C 4.834709 4.302335 4.600054 5.344779 2.278344 17 O 6.296420 4.643768 4.743736 5.456337 1.220544 18 O 5.419356 5.285741 5.647643 6.287911 3.406020 19 O 5.641739 4.675472 4.963654 5.659459 1.408455 20 H 4.462211 2.672970 2.229625 3.659180 2.250406 21 H 3.669797 3.299266 3.254444 4.374524 3.350315 22 H 4.482400 3.477275 4.306529 3.839065 3.064391 23 H 3.809067 3.987469 4.919313 4.526061 3.867391 16 17 18 19 20 16 C 0.000000 17 O 3.406712 0.000000 18 O 1.220613 4.438977 0.000000 19 O 1.409561 2.234960 2.235029 0.000000 20 H 3.347503 2.929648 4.533644 3.343700 0.000000 21 H 2.250930 4.537035 2.931314 3.347028 2.699326 22 H 3.924174 3.285673 4.744734 3.466261 4.023603 23 H 3.090456 4.657883 3.342663 3.428768 4.811334 21 22 23 21 H 0.000000 22 H 4.811947 0.000000 23 H 4.073136 2.506270 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 -0.848665 0.739843 1.415725 2 6 0 -1.308109 1.363558 0.264223 3 6 0 -1.297277 -1.345680 0.333397 4 6 0 -0.841896 -0.657926 1.449898 5 6 0 0.285451 0.706584 -1.026981 6 6 0 0.271538 -0.698635 -1.028493 7 1 0 -1.128094 -2.432047 0.252236 8 1 0 -1.171448 2.451174 0.131328 9 6 0 -2.406868 -0.778036 -0.486010 10 1 0 -2.381021 -1.201707 -1.524719 11 1 0 -3.374520 -1.124773 -0.025377 12 6 0 -2.397066 0.744008 -0.542777 13 1 0 -2.326817 1.087493 -1.609178 14 1 0 -3.376880 1.133293 -0.147287 15 6 0 1.476846 1.129151 -0.238335 16 6 0 1.455050 -1.149073 -0.246919 17 8 0 1.969143 2.204210 0.064354 18 8 0 1.929491 -2.234557 0.047230 19 8 0 2.151926 -0.017595 0.223170 20 1 0 -0.122444 1.358981 -1.804788 21 1 0 -0.167165 -1.339959 -1.795683 22 1 0 -0.353840 1.316914 2.211936 23 1 0 -0.336264 -1.188596 2.271125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589720 0.8587692 0.6514332 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7612293745 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.514038274962E-01 A.U. after 15 cycles Convg = 0.3632D-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 -0.000820686 0.000646849 0.003437378 2 6 0.002804847 -0.005166334 -0.001996099 3 6 0.002853153 0.002155562 -0.002100643 4 6 -0.001811732 0.000019586 0.002932762 5 6 -0.000874396 -0.000882833 -0.002204039 6 6 -0.001148030 0.000766034 -0.000624840 7 1 0.000525349 -0.000026783 -0.000563717 8 1 -0.000091245 0.000743893 0.000409869 9 6 -0.000795354 0.000366504 0.000489550 10 1 -0.000301771 -0.000025199 0.000048120 11 1 -0.000071552 -0.000137211 -0.000076050 12 6 0.000482505 0.000633802 -0.000565417 13 1 0.000089050 0.000098218 -0.000067309 14 1 -0.000097523 0.000025572 0.000112215 15 6 -0.000407019 -0.000534152 0.000330147 16 6 -0.000483919 0.000438031 0.000257431 17 8 0.000070230 0.000092763 0.000015979 18 8 0.000113932 -0.000066090 0.000063984 19 8 -0.000031642 0.000023473 -0.000131343 20 1 -0.000182856 0.000365560 0.000263975 21 1 0.000349471 0.000395965 -0.000101184 22 1 -0.000047711 0.000025785 -0.000019796 23 1 -0.000123099 0.000041006 0.000089029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166334 RMS 0.001169321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004097542 RMS 0.000507979 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 17 24 25 27 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 --- -0.04859 0.00092 0.00197 0.00608 0.00782 Eigenvalues --- 0.00805 0.00951 0.01057 0.01237 0.01423 Eigenvalues --- 0.01569 0.01691 0.02005 0.02165 0.02246 Eigenvalues --- 0.02564 0.02724 0.03003 0.03232 0.03268 Eigenvalues --- 0.03374 0.03698 0.04507 0.05176 0.05517 Eigenvalues --- 0.05873 0.06044 0.06469 0.06670 0.06698 Eigenvalues --- 0.07292 0.09203 0.10022 0.10143 0.10452 Eigenvalues --- 0.12549 0.14520 0.15730 0.16728 0.22301 Eigenvalues --- 0.23933 0.24983 0.25883 0.26425 0.28944 Eigenvalues --- 0.30105 0.30908 0.32291 0.32374 0.33695 Eigenvalues --- 0.34888 0.36208 0.36644 0.36917 0.37592 Eigenvalues --- 0.40426 0.41124 0.46559 0.50888 0.57725 Eigenvalues --- 0.70241 1.18794 1.19536 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R7 1 -0.43382 -0.42585 -0.24184 -0.20880 -0.17646 D64 R12 D84 D56 D83 1 0.16153 -0.15562 -0.15374 0.14845 -0.14104 RFO step: Lambda0=3.040291709D-05 Lambda=-2.23256218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01870840 RMS(Int)= 0.00020674 Iteration 2 RMS(Cart)= 0.00024577 RMS(Int)= 0.00008491 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62261 0.00410 0.00000 0.01045 0.01050 2.63312 R2 2.64222 0.00127 0.00000 -0.00185 -0.00177 2.64045 R3 2.08026 -0.00001 0.00000 -0.00037 -0.00037 2.07989 R4 4.06983 0.00122 0.00000 0.01481 0.01465 4.08448 R5 2.08663 -0.00102 0.00000 -0.00383 -0.00371 2.08292 R6 2.81621 0.00089 0.00000 0.00015 0.00014 2.81636 R7 4.50636 0.00044 0.00000 0.02365 0.02370 4.53007 R8 2.62322 0.00357 0.00000 0.00948 0.00950 2.63272 R9 4.11188 0.00080 0.00000 -0.02355 -0.02375 4.08813 R10 2.08334 -0.00037 0.00000 -0.00054 -0.00039 2.08294 R11 2.81869 -0.00068 0.00000 -0.00186 -0.00183 2.81687 R12 4.55505 0.00038 0.00000 -0.01961 -0.01960 4.53545 R13 2.08015 0.00014 0.00000 -0.00031 -0.00031 2.07984 R14 2.65561 0.00160 0.00000 0.00637 0.00627 2.66188 R15 4.82077 0.00058 0.00000 0.01672 0.01674 4.83751 R16 2.81560 0.00041 0.00000 -0.00117 -0.00119 2.81441 R17 2.06749 -0.00056 0.00000 -0.00181 -0.00176 2.06573 R18 4.85625 0.00049 0.00000 -0.01635 -0.01635 4.83989 R19 2.81211 0.00041 0.00000 0.00203 0.00204 2.81415 R20 2.06347 0.00013 0.00000 0.00170 0.00179 2.06526 R21 2.12044 -0.00004 0.00000 0.00053 0.00053 2.12097 R22 2.12857 -0.00013 0.00000 -0.00044 -0.00044 2.12814 R23 2.87831 0.00057 0.00000 -0.00040 -0.00038 2.87793 R24 2.12132 0.00003 0.00000 -0.00018 -0.00018 2.12115 R25 2.12793 -0.00006 0.00000 0.00006 0.00006 2.12799 R26 2.30649 -0.00011 0.00000 0.00002 0.00002 2.30651 R27 2.66159 0.00039 0.00000 0.00084 0.00083 2.66243 R28 2.30662 -0.00009 0.00000 -0.00006 -0.00006 2.30656 R29 2.66368 0.00036 0.00000 -0.00109 -0.00108 2.66260 A1 2.06140 -0.00025 0.00000 0.00224 0.00222 2.06362 A2 2.10987 0.00014 0.00000 -0.00279 -0.00278 2.10709 A3 2.09925 0.00009 0.00000 0.00065 0.00064 2.09990 A4 1.68645 0.00010 0.00000 0.00134 0.00136 1.68781 A5 2.09619 -0.00019 0.00000 -0.00275 -0.00275 2.09344 A6 2.09945 -0.00034 0.00000 -0.00576 -0.00579 2.09366 A7 2.15847 -0.00012 0.00000 0.00044 0.00020 2.15867 A8 1.66011 -0.00047 0.00000 -0.00457 -0.00470 1.65541 A9 2.02056 0.00066 0.00000 0.00853 0.00859 2.02914 A10 1.40598 0.00011 0.00000 0.01656 0.01662 1.42260 A11 1.46327 -0.00006 0.00000 -0.01314 -0.01312 1.45015 A12 1.69064 0.00025 0.00000 -0.00200 -0.00199 1.68865 A13 2.09103 0.00018 0.00000 0.00375 0.00372 2.09476 A14 2.09132 0.00008 0.00000 0.00031 0.00028 2.09160 A15 2.15970 0.00023 0.00000 -0.00028 -0.00045 2.15926 A16 1.65022 -0.00038 0.00000 0.00616 0.00607 1.65629 A17 2.03614 -0.00020 0.00000 -0.00678 -0.00673 2.02941 A18 1.43575 -0.00023 0.00000 -0.01054 -0.01044 1.42531 A19 1.43300 -0.00022 0.00000 0.01523 0.01525 1.44825 A20 2.06468 -0.00042 0.00000 -0.00164 -0.00168 2.06300 A21 2.09717 0.00020 0.00000 0.00319 0.00320 2.10037 A22 2.10818 0.00023 0.00000 -0.00102 -0.00099 2.10719 A23 1.87376 0.00011 0.00000 0.00339 0.00321 1.87697 A24 1.75972 0.00003 0.00000 -0.01121 -0.01120 1.74853 A25 2.31675 -0.00018 0.00000 0.00110 0.00064 2.31739 A26 1.86720 -0.00006 0.00000 0.00024 0.00030 1.86750 A27 2.20411 0.00016 0.00000 -0.00250 -0.00244 2.20167 A28 1.59317 0.00014 0.00000 -0.02096 -0.02085 1.57232 A29 1.26829 -0.00007 0.00000 0.01868 0.01876 1.28705 A30 2.10053 -0.00005 0.00000 0.00257 0.00249 2.10302 A31 1.87949 0.00018 0.00000 -0.00100 -0.00122 1.87828 A32 1.72610 -0.00002 0.00000 0.01734 0.01743 1.74352 A33 2.31767 0.00007 0.00000 0.00128 0.00076 2.31844 A34 1.86946 -0.00010 0.00000 -0.00209 -0.00212 1.86733 A35 2.20437 0.00008 0.00000 -0.00259 -0.00252 2.20185 A36 1.53803 0.00027 0.00000 0.02703 0.02714 1.56517 A37 1.30277 -0.00034 0.00000 -0.01186 -0.01173 1.29104 A38 2.10687 0.00005 0.00000 -0.00271 -0.00286 2.10401 A39 1.92592 -0.00039 0.00000 -0.00422 -0.00417 1.92174 A40 1.87262 -0.00017 0.00000 0.00217 0.00216 1.87477 A41 1.97793 0.00085 0.00000 0.00439 0.00434 1.98227 A42 1.85680 0.00021 0.00000 0.00114 0.00114 1.85793 A43 1.92054 -0.00029 0.00000 -0.00155 -0.00159 1.91895 A44 1.90538 -0.00024 0.00000 -0.00201 -0.00195 1.90344 A45 1.98226 0.00019 0.00000 -0.00017 -0.00026 1.98200 A46 1.91930 0.00003 0.00000 0.00196 0.00197 1.92126 A47 1.87749 -0.00010 0.00000 -0.00166 -0.00161 1.87588 A48 1.91939 -0.00021 0.00000 -0.00082 -0.00081 1.91858 A49 1.90368 0.00004 0.00000 0.00010 0.00015 1.90383 A50 1.85701 0.00005 0.00000 0.00060 0.00059 1.85759 A51 2.35124 0.00010 0.00000 0.00074 0.00075 2.35199 A52 1.90264 -0.00020 0.00000 0.00009 0.00006 1.90270 A53 2.02924 0.00010 0.00000 -0.00080 -0.00079 2.02845 A54 2.35306 0.00006 0.00000 -0.00109 -0.00110 2.35196 A55 1.90221 -0.00017 0.00000 0.00065 0.00066 1.90287 A56 2.02786 0.00011 0.00000 0.00046 0.00046 2.02832 A57 1.88317 0.00052 0.00000 0.00116 0.00115 1.88432 D1 -1.16203 0.00031 0.00000 0.01136 0.01152 -1.15050 D2 -2.96127 0.00027 0.00000 0.00753 0.00763 -2.95364 D3 0.58148 -0.00026 0.00000 0.00553 0.00556 0.58703 D4 -1.23146 0.00019 0.00000 0.02870 0.02875 -1.20271 D5 1.80969 0.00018 0.00000 0.01204 0.01214 1.82183 D6 0.01044 0.00013 0.00000 0.00822 0.00825 0.01869 D7 -2.72999 -0.00040 0.00000 0.00621 0.00617 -2.72382 D8 1.74025 0.00005 0.00000 0.02939 0.02937 1.76962 D9 -0.00263 -0.00015 0.00000 0.00087 0.00086 -0.00178 D10 2.96678 -0.00004 0.00000 0.00423 0.00417 2.97095 D11 -2.97542 -0.00001 0.00000 0.00053 0.00059 -2.97483 D12 -0.00601 0.00009 0.00000 0.00390 0.00390 -0.00211 D13 1.04035 0.00017 0.00000 -0.03119 -0.03120 1.00915 D14 -0.91090 0.00019 0.00000 -0.02795 -0.02795 -0.93885 D15 -1.07753 0.00059 0.00000 -0.02467 -0.02463 -1.10217 D16 -3.02877 0.00061 0.00000 -0.02143 -0.02139 -3.05016 D17 -0.53802 0.00008 0.00000 -0.01729 -0.01731 -0.55533 D18 -2.69725 0.00021 0.00000 -0.01761 -0.01757 -2.71483 D19 1.57049 0.00019 0.00000 -0.01843 -0.01841 1.55208 D20 1.22036 -0.00016 0.00000 -0.01968 -0.01971 1.20065 D21 -0.93888 -0.00004 0.00000 -0.01999 -0.01998 -0.95885 D22 -2.95432 -0.00006 0.00000 -0.02081 -0.02081 -2.97513 D23 2.98810 -0.00025 0.00000 -0.01690 -0.01695 2.97115 D24 0.82887 -0.00012 0.00000 -0.01721 -0.01722 0.81165 D25 -1.18658 -0.00015 0.00000 -0.01803 -0.01805 -1.20463 D26 1.65489 -0.00019 0.00000 -0.02685 -0.02691 1.62798 D27 -0.50434 -0.00006 0.00000 -0.02716 -0.02717 -0.53152 D28 -2.51979 -0.00008 0.00000 -0.02798 -0.02800 -2.54779 D29 1.13911 -0.00001 0.00000 0.01055 0.01041 1.14953 D30 -1.82917 -0.00012 0.00000 0.00673 0.00666 -1.82251 D31 2.93912 0.00017 0.00000 0.01384 0.01377 2.95289 D32 -0.02916 0.00007 0.00000 0.01002 0.01001 -0.01915 D33 -0.59354 0.00027 0.00000 0.00447 0.00444 -0.58910 D34 2.72136 0.00017 0.00000 0.00064 0.00068 2.72204 D35 1.17098 0.00019 0.00000 0.02582 0.02574 1.19672 D36 -1.79730 0.00008 0.00000 0.02200 0.02198 -1.77532 D37 -0.96853 -0.00031 0.00000 -0.03062 -0.03057 -0.99910 D38 0.97324 -0.00038 0.00000 -0.02621 -0.02617 0.94708 D39 1.13989 -0.00027 0.00000 -0.02948 -0.02947 1.11042 D40 3.08166 -0.00033 0.00000 -0.02507 -0.02508 3.05659 D41 2.74768 0.00005 0.00000 -0.01740 -0.01744 2.73024 D42 -1.51956 0.00000 0.00000 -0.01704 -0.01707 -1.53662 D43 0.58502 0.00010 0.00000 -0.01536 -0.01533 0.56969 D44 0.99196 -0.00003 0.00000 -0.01881 -0.01880 0.97316 D45 3.00790 -0.00008 0.00000 -0.01844 -0.01842 2.98948 D46 -1.17070 0.00002 0.00000 -0.01676 -0.01669 -1.18739 D47 -0.77303 0.00023 0.00000 -0.02425 -0.02421 -0.79724 D48 1.24291 0.00018 0.00000 -0.02388 -0.02384 1.21907 D49 -2.93569 0.00028 0.00000 -0.02220 -0.02210 -2.95779 D50 0.57418 -0.00010 0.00000 -0.02629 -0.02624 0.54794 D51 2.59012 -0.00015 0.00000 -0.02592 -0.02587 2.56425 D52 -1.58848 -0.00005 0.00000 -0.02424 -0.02413 -1.61261 D53 -0.03848 -0.00009 0.00000 0.03248 0.03253 -0.00595 D54 -0.06923 0.00024 0.00000 0.05245 0.05254 -0.01669 D55 -1.88064 -0.00009 0.00000 0.01424 0.01428 -1.86636 D56 1.73598 -0.00018 0.00000 0.03090 0.03090 1.76688 D57 -0.05199 -0.00008 0.00000 0.05182 0.05177 -0.00022 D58 -0.08274 0.00025 0.00000 0.07179 0.07179 -0.01096 D59 -1.89415 -0.00008 0.00000 0.03358 0.03352 -1.86063 D60 1.72246 -0.00016 0.00000 0.05024 0.05014 1.77261 D61 1.83827 -0.00004 0.00000 0.02135 0.02136 1.85964 D62 1.80752 0.00029 0.00000 0.04132 0.04138 1.84890 D63 -0.00389 -0.00004 0.00000 0.00311 0.00311 -0.00078 D64 -2.67045 -0.00013 0.00000 0.01977 0.01973 -2.65072 D65 -1.79893 0.00004 0.00000 0.02291 0.02295 -1.77598 D66 -1.82968 0.00037 0.00000 0.04287 0.04297 -1.78671 D67 2.64210 0.00003 0.00000 0.00466 0.00470 2.64680 D68 -0.02447 -0.00005 0.00000 0.02132 0.02132 -0.00315 D69 -1.20283 0.00017 0.00000 0.00103 0.00095 -1.20188 D70 1.95189 0.00016 0.00000 -0.00166 -0.00178 1.95011 D71 3.12407 0.00006 0.00000 0.00180 0.00188 3.12595 D72 -0.00439 0.00006 0.00000 -0.00090 -0.00085 -0.00524 D73 -0.78936 -0.00010 0.00000 -0.00657 -0.00667 -0.79603 D74 2.36537 -0.00010 0.00000 -0.00927 -0.00940 2.35596 D75 0.44279 -0.00008 0.00000 0.00203 0.00203 0.44482 D76 -2.68567 -0.00009 0.00000 -0.00067 -0.00070 -2.68637 D77 1.21507 -0.00015 0.00000 -0.01156 -0.01147 1.20360 D78 -1.93881 -0.00014 0.00000 -0.00948 -0.00935 -1.94816 D79 -3.11835 0.00001 0.00000 -0.00642 -0.00652 -3.12487 D80 0.01096 0.00002 0.00000 -0.00434 -0.00440 0.00655 D81 0.81709 -0.00014 0.00000 -0.01807 -0.01798 0.79911 D82 -2.33679 -0.00014 0.00000 -0.01599 -0.01586 -2.35265 D83 -0.41985 0.00010 0.00000 -0.02194 -0.02192 -0.44177 D84 2.70945 0.00011 0.00000 -0.01986 -0.01980 2.68965 D85 -0.03101 -0.00003 0.00000 0.02146 0.02151 -0.00951 D86 2.12817 -0.00002 0.00000 0.02329 0.02328 2.15145 D87 -2.12472 -0.00005 0.00000 0.02361 0.02362 -2.10111 D88 -2.19661 0.00008 0.00000 0.02497 0.02503 -2.17158 D89 -0.03742 0.00009 0.00000 0.02680 0.02680 -0.01062 D90 1.99287 0.00005 0.00000 0.02712 0.02714 2.02001 D91 2.05491 0.00013 0.00000 0.02564 0.02569 2.08059 D92 -2.06909 0.00014 0.00000 0.02747 0.02746 -2.04163 D93 -0.03880 0.00010 0.00000 0.02779 0.02779 -0.01101 D94 0.01125 -0.00004 0.00000 -0.00182 -0.00190 0.00935 D95 -3.11994 -0.00004 0.00000 -0.00396 -0.00407 -3.12401 D96 -0.01367 0.00001 0.00000 0.00375 0.00384 -0.00984 D97 3.11821 0.00002 0.00000 0.00538 0.00550 3.12371 Item Value Threshold Converged? Maximum Force 0.004098 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.080600 0.001800 NO RMS Displacement 0.018700 0.001200 NO Predicted change in Energy=-1.025942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651638 -0.674107 1.277542 2 6 0 1.088046 -1.330867 0.128745 3 6 0 1.112950 1.383845 0.143894 4 6 0 0.663367 0.723092 1.285042 5 6 0 -0.505580 -0.658230 -1.167254 6 6 0 -0.489038 0.750277 -1.164652 7 1 0 0.970726 2.472383 0.044889 8 1 0 0.927138 -2.415914 0.020582 9 6 0 2.197835 0.782213 -0.682552 10 1 0 2.146380 1.175633 -1.732451 11 1 0 3.179676 1.134139 -0.257845 12 6 0 2.179422 -0.740543 -0.696823 13 1 0 2.107517 -1.112370 -1.753466 14 1 0 3.156743 -1.124345 -0.289881 15 6 0 -1.689978 -1.081252 -0.369549 16 6 0 -1.663780 1.197783 -0.366288 17 8 0 -2.180993 -2.156108 -0.064027 18 8 0 -2.130327 2.282682 -0.057836 19 8 0 -2.358643 0.065372 0.102813 20 1 0 -0.104287 -1.306324 -1.950760 21 1 0 -0.070289 1.391646 -1.944204 22 1 0 0.161077 -1.229932 2.091048 23 1 0 0.180563 1.278763 2.103248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393385 0.000000 3 C 2.394396 2.714868 0.000000 4 C 1.397268 2.395021 1.393176 0.000000 5 C 2.704891 2.161411 2.916988 3.047662 0.000000 6 C 3.048659 2.913972 2.163346 2.707356 1.408606 7 H 3.394356 3.805983 1.102246 2.166211 3.667357 8 H 2.165581 1.102233 3.806297 3.394377 2.559900 9 C 2.890253 2.520901 1.490621 2.495900 3.101333 10 H 3.836125 3.296463 2.152209 3.392550 3.273438 11 H 3.466719 3.255860 2.120166 2.980146 4.197705 12 C 2.497330 1.490351 2.521347 2.892826 2.727145 13 H 3.390969 2.151692 3.289412 3.832365 2.716278 14 H 2.989161 2.120709 3.264394 3.479990 3.794688 15 C 2.891685 2.833377 3.767855 3.395815 1.489322 16 C 3.401075 3.769838 2.829335 2.892721 2.329755 17 O 3.466978 3.377100 4.839892 4.266165 2.503549 18 O 4.273777 4.842570 3.371565 3.469924 3.538301 19 O 3.314907 3.718847 3.713760 3.311012 2.360193 20 H 3.375360 2.397208 3.620256 3.895926 1.093135 21 H 3.894633 3.612608 2.400056 3.378350 2.234977 22 H 1.100628 2.172577 3.395481 2.171691 3.374582 23 H 2.171958 3.395932 2.172430 1.100604 3.862501 6 7 8 9 10 6 C 0.000000 7 H 2.561162 0.000000 8 H 3.665392 4.888552 0.000000 9 C 2.729969 2.211706 3.512419 0.000000 10 H 2.729241 2.494526 4.178384 1.122371 0.000000 11 H 3.798567 2.600386 4.213588 1.126161 1.801079 12 C 3.092263 3.511976 2.211279 1.522934 2.178382 13 H 3.249346 4.168552 2.497952 2.178178 2.288430 14 H 4.191796 4.222226 2.595318 2.169944 2.896850 15 C 2.330010 4.458635 2.963583 4.322681 4.654963 16 C 1.489183 2.955383 4.463332 3.896767 4.047742 17 O 3.538525 5.600725 3.120118 5.309467 5.710543 18 O 2.503425 3.108547 5.606340 4.623275 4.724417 19 O 2.360293 4.108741 4.118239 4.678905 4.989600 20 H 2.235085 4.406460 2.486205 3.357098 3.357570 21 H 1.092889 2.491625 4.399177 2.666001 2.237213 22 H 3.865677 4.306905 2.506039 3.986222 4.934300 23 H 3.377400 2.507175 4.306450 3.475144 4.311341 11 12 13 14 15 11 H 0.000000 12 C 2.169710 0.000000 13 H 2.903999 1.122462 0.000000 14 H 2.258828 1.126082 1.800861 0.000000 15 C 5.351072 3.898135 4.041926 4.847568 0.000000 16 C 4.845088 4.317009 4.635057 5.351220 2.279188 17 O 6.292858 4.627902 4.725982 5.441229 1.220555 18 O 5.436477 5.303031 5.688661 6.294028 3.406924 19 O 5.652018 4.677922 4.977894 5.655892 1.408895 20 H 4.427893 2.666045 2.229040 3.664144 2.250623 21 H 3.670475 3.341166 3.324051 4.413698 3.349352 22 H 4.496450 3.476412 4.310769 3.828052 3.082701 23 H 3.819732 3.989164 4.930001 4.512166 3.896578 16 17 18 19 20 16 C 0.000000 17 O 3.406971 0.000000 18 O 1.220580 4.439084 0.000000 19 O 1.408987 2.234808 2.234816 0.000000 20 H 3.348600 2.931655 4.535302 3.343775 0.000000 21 H 2.250915 4.536155 2.931908 3.344525 2.698192 22 H 3.906712 3.314731 4.712398 3.461196 4.051230 23 H 3.083304 4.698123 3.319390 3.452770 4.816513 21 22 23 21 H 0.000000 22 H 4.817620 0.000000 23 H 4.056789 2.508800 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 -0.847335 0.703905 1.433569 2 6 0 -1.304999 1.358721 0.291956 3 6 0 -1.302315 -1.356131 0.301148 4 6 0 -0.844869 -0.693354 1.437990 5 6 0 0.278635 0.705072 -1.025826 6 6 0 0.276339 -0.703532 -1.026268 7 1 0 -1.150392 -2.442956 0.197821 8 1 0 -1.156442 2.445574 0.184255 9 6 0 -2.403692 -0.763705 -0.509993 10 1 0 -2.361697 -1.154293 -1.561370 11 1 0 -3.376422 -1.126474 -0.073605 12 6 0 -2.400828 0.759187 -0.520979 13 1 0 -2.346192 1.134027 -1.577592 14 1 0 -3.376689 1.132191 -0.100712 15 6 0 1.468806 1.138315 -0.242325 16 6 0 1.465647 -1.140870 -0.243996 17 8 0 1.952816 2.217415 0.059389 18 8 0 1.947022 -2.221664 0.055968 19 8 0 2.154989 -0.002512 0.218814 20 1 0 -0.139161 1.350780 -1.802647 21 1 0 -0.145849 -1.347404 -1.801892 22 1 0 -0.352048 1.262889 2.242031 23 1 0 -0.346063 -1.245895 2.248681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579173 0.8579133 0.6508054 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6086409005 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515026106660E-01 A.U. after 14 cycles Convg = 0.9399D-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 0.000136237 -0.000034016 -0.000147139 2 6 -0.000257367 0.000213074 0.000383311 3 6 0.000026798 -0.000263671 -0.000005302 4 6 0.000010727 -0.000022164 -0.000150673 5 6 0.000138349 0.000021709 -0.000133248 6 6 -0.000002049 -0.000105902 0.000125329 7 1 -0.000014155 0.000037317 0.000030017 8 1 0.000009314 -0.000099219 -0.000008252 9 6 -0.000036126 0.000092499 0.000006820 10 1 -0.000046078 -0.000000707 -0.000001736 11 1 0.000008211 0.000031158 -0.000032832 12 6 0.000057661 0.000055053 -0.000047417 13 1 0.000012780 -0.000037109 -0.000000920 14 1 0.000007760 0.000006299 0.000017025 15 6 0.000041959 0.000026352 -0.000034062 16 6 0.000033486 0.000049662 -0.000036651 17 8 0.000001409 -0.000015295 0.000006989 18 8 0.000001496 0.000003757 0.000012102 19 8 -0.000000385 0.000006689 -0.000015447 20 1 -0.000098505 0.000080320 0.000038967 21 1 -0.000017736 -0.000012200 0.000004046 22 1 -0.000012016 -0.000019156 -0.000025221 23 1 -0.000001771 -0.000014452 0.000014295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383311 RMS 0.000087143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000272431 RMS 0.000034345 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 21 23 24 25 26 27 28 29 31 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 --- -0.04843 0.00070 0.00270 0.00649 0.00757 Eigenvalues --- 0.00792 0.00962 0.01069 0.01243 0.01402 Eigenvalues --- 0.01593 0.01694 0.02017 0.02159 0.02250 Eigenvalues --- 0.02563 0.02732 0.02992 0.03220 0.03268 Eigenvalues --- 0.03373 0.03696 0.04504 0.05200 0.05538 Eigenvalues --- 0.05892 0.06048 0.06512 0.06671 0.06702 Eigenvalues --- 0.07297 0.09216 0.10037 0.10151 0.10486 Eigenvalues --- 0.12563 0.14527 0.15743 0.16738 0.22388 Eigenvalues --- 0.23939 0.25034 0.25900 0.26459 0.28977 Eigenvalues --- 0.30128 0.30922 0.32292 0.32374 0.33728 Eigenvalues --- 0.34969 0.36215 0.36652 0.36927 0.37621 Eigenvalues --- 0.40486 0.41130 0.46654 0.51021 0.57778 Eigenvalues --- 0.70336 1.18794 1.19537 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R7 1 -0.43872 -0.42970 -0.25220 -0.21460 -0.19054 R12 D64 D84 D56 D67 1 -0.16949 0.15358 -0.14490 0.13995 -0.13604 RFO step: Lambda0=4.973391393D-09 Lambda=-6.62012107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643171 RMS(Int)= 0.00002513 Iteration 2 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 -0.00027 0.00000 -0.00183 -0.00183 2.63128 R2 2.64045 -0.00007 0.00000 0.00012 0.00013 2.64058 R3 2.07989 0.00000 0.00000 0.00003 0.00003 2.07992 R4 4.08448 -0.00001 0.00000 0.00346 0.00345 4.08793 R5 2.08292 0.00008 0.00000 0.00058 0.00059 2.08351 R6 2.81636 0.00010 0.00000 0.00078 0.00078 2.81714 R7 4.53007 0.00001 0.00000 0.00508 0.00508 4.53515 R8 2.63272 -0.00010 0.00000 -0.00108 -0.00107 2.63165 R9 4.08813 -0.00004 0.00000 -0.00142 -0.00143 4.08670 R10 2.08294 0.00005 0.00000 0.00028 0.00029 2.08323 R11 2.81687 -0.00012 0.00000 -0.00035 -0.00035 2.81651 R12 4.53545 -0.00003 0.00000 -0.00220 -0.00220 4.53325 R13 2.07984 0.00000 0.00000 0.00008 0.00008 2.07992 R14 2.66188 -0.00010 0.00000 -0.00076 -0.00077 2.66111 R15 4.83751 0.00003 0.00000 0.00310 0.00310 4.84061 R16 2.81441 -0.00005 0.00000 -0.00029 -0.00029 2.81412 R17 2.06573 -0.00011 0.00000 -0.00082 -0.00082 2.06491 R18 4.83989 -0.00002 0.00000 -0.00053 -0.00053 4.83936 R19 2.81415 -0.00003 0.00000 0.00014 0.00014 2.81429 R20 2.06526 -0.00001 0.00000 0.00021 0.00021 2.06548 R21 2.12097 0.00000 0.00000 0.00013 0.00013 2.12110 R22 2.12814 0.00000 0.00000 -0.00009 -0.00009 2.12804 R23 2.87793 -0.00002 0.00000 0.00008 0.00008 2.87800 R24 2.12115 0.00001 0.00000 -0.00012 -0.00012 2.12102 R25 2.12799 0.00001 0.00000 0.00008 0.00008 2.12806 R26 2.30651 0.00001 0.00000 0.00004 0.00004 2.30655 R27 2.66243 0.00000 0.00000 0.00013 0.00013 2.66256 R28 2.30656 0.00001 0.00000 -0.00004 -0.00004 2.30653 R29 2.66260 -0.00002 0.00000 -0.00015 -0.00015 2.66245 A1 2.06362 -0.00001 0.00000 -0.00042 -0.00043 2.06319 A2 2.10709 -0.00003 0.00000 0.00018 0.00019 2.10727 A3 2.09990 0.00003 0.00000 0.00027 0.00027 2.10017 A4 1.68781 0.00004 0.00000 0.00075 0.00076 1.68857 A5 2.09344 0.00002 0.00000 0.00110 0.00110 2.09454 A6 2.09366 0.00002 0.00000 -0.00073 -0.00074 2.09292 A7 2.15867 0.00001 0.00000 0.00040 0.00038 2.15905 A8 1.65541 -0.00003 0.00000 -0.00033 -0.00034 1.65507 A9 2.02914 -0.00004 0.00000 -0.00048 -0.00047 2.02867 A10 1.42260 0.00000 0.00000 0.00261 0.00261 1.42521 A11 1.45015 -0.00002 0.00000 -0.00287 -0.00287 1.44728 A12 1.68865 -0.00001 0.00000 -0.00072 -0.00071 1.68794 A13 2.09476 -0.00003 0.00000 -0.00157 -0.00157 2.09319 A14 2.09160 0.00005 0.00000 0.00230 0.00230 2.09390 A15 2.15926 -0.00001 0.00000 -0.00080 -0.00081 2.15844 A16 1.65629 0.00002 0.00000 -0.00082 -0.00083 1.65546 A17 2.02941 -0.00002 0.00000 -0.00025 -0.00024 2.02917 A18 1.42531 0.00001 0.00000 -0.00218 -0.00218 1.42314 A19 1.44825 -0.00001 0.00000 0.00159 0.00159 1.44984 A20 2.06300 0.00002 0.00000 0.00039 0.00038 2.06338 A21 2.10037 -0.00003 0.00000 -0.00058 -0.00057 2.09979 A22 2.10719 0.00001 0.00000 0.00015 0.00015 2.10734 A23 1.87697 -0.00002 0.00000 0.00119 0.00117 1.87814 A24 1.74853 -0.00002 0.00000 -0.00482 -0.00481 1.74372 A25 2.31739 0.00000 0.00000 0.00100 0.00096 2.31835 A26 1.86750 0.00000 0.00000 0.00003 0.00003 1.86752 A27 2.20167 0.00001 0.00000 -0.00008 -0.00007 2.20160 A28 1.57232 -0.00001 0.00000 -0.00650 -0.00649 1.56583 A29 1.28705 0.00001 0.00000 0.00355 0.00355 1.29060 A30 2.10302 -0.00001 0.00000 0.00103 0.00102 2.10404 A31 1.87828 -0.00001 0.00000 -0.00145 -0.00147 1.87680 A32 1.74352 0.00000 0.00000 0.00458 0.00459 1.74811 A33 2.31844 0.00000 0.00000 -0.00129 -0.00132 2.31712 A34 1.86733 0.00003 0.00000 0.00022 0.00022 1.86755 A35 2.20185 -0.00002 0.00000 0.00008 0.00009 2.20194 A36 1.56517 -0.00003 0.00000 0.00616 0.00617 1.57134 A37 1.29104 0.00002 0.00000 -0.00283 -0.00282 1.28822 A38 2.10401 -0.00002 0.00000 -0.00144 -0.00145 2.10256 A39 1.92174 -0.00001 0.00000 -0.00026 -0.00025 1.92150 A40 1.87477 0.00002 0.00000 0.00076 0.00077 1.87555 A41 1.98227 -0.00006 0.00000 -0.00053 -0.00056 1.98171 A42 1.85793 -0.00001 0.00000 -0.00027 -0.00027 1.85766 A43 1.91895 0.00004 0.00000 -0.00014 -0.00013 1.91882 A44 1.90344 0.00001 0.00000 0.00048 0.00049 1.90392 A45 1.98200 -0.00001 0.00000 -0.00002 -0.00005 1.98196 A46 1.92126 -0.00001 0.00000 -0.00011 -0.00010 1.92117 A47 1.87588 0.00001 0.00000 -0.00047 -0.00046 1.87542 A48 1.91858 0.00002 0.00000 0.00061 0.00061 1.91920 A49 1.90383 0.00000 0.00000 -0.00029 -0.00028 1.90355 A50 1.85759 0.00000 0.00000 0.00027 0.00026 1.85786 A51 2.35199 -0.00001 0.00000 0.00009 0.00009 2.35208 A52 1.90270 0.00000 0.00000 0.00004 0.00004 1.90274 A53 2.02845 0.00000 0.00000 -0.00013 -0.00012 2.02833 A54 2.35196 0.00001 0.00000 0.00009 0.00009 2.35205 A55 1.90287 -0.00002 0.00000 -0.00019 -0.00019 1.90268 A56 2.02832 0.00001 0.00000 0.00010 0.00010 2.02842 A57 1.88432 -0.00002 0.00000 -0.00009 -0.00009 1.88423 D1 -1.15050 0.00001 0.00000 0.00050 0.00051 -1.14999 D2 -2.95364 -0.00001 0.00000 -0.00001 -0.00001 -2.95365 D3 0.58703 0.00000 0.00000 0.00042 0.00042 0.58745 D4 -1.20271 0.00001 0.00000 0.00477 0.00478 -1.19793 D5 1.82183 0.00000 0.00000 0.00070 0.00071 1.82254 D6 0.01869 -0.00002 0.00000 0.00019 0.00019 0.01888 D7 -2.72382 -0.00001 0.00000 0.00062 0.00061 -2.72321 D8 1.76962 0.00000 0.00000 0.00497 0.00497 1.77459 D9 -0.00178 -0.00001 0.00000 0.00302 0.00302 0.00124 D10 2.97095 -0.00001 0.00000 0.00276 0.00276 2.97371 D11 -2.97483 0.00000 0.00000 0.00283 0.00283 -2.97200 D12 -0.00211 0.00001 0.00000 0.00257 0.00257 0.00047 D13 1.00915 -0.00001 0.00000 -0.00835 -0.00835 1.00079 D14 -0.93885 0.00000 0.00000 -0.00678 -0.00678 -0.94563 D15 -1.10217 -0.00003 0.00000 -0.00767 -0.00766 -1.10983 D16 -3.05016 -0.00002 0.00000 -0.00610 -0.00609 -3.05625 D17 -0.55533 -0.00001 0.00000 -0.00954 -0.00954 -0.56487 D18 -2.71483 -0.00002 0.00000 -0.01024 -0.01024 -2.72507 D19 1.55208 -0.00001 0.00000 -0.01024 -0.01024 1.54184 D20 1.20065 0.00002 0.00000 -0.00899 -0.00900 1.19165 D21 -0.95885 0.00001 0.00000 -0.00970 -0.00970 -0.96855 D22 -2.97513 0.00002 0.00000 -0.00970 -0.00970 -2.98483 D23 2.97115 -0.00001 0.00000 -0.00948 -0.00949 2.96166 D24 0.81165 -0.00002 0.00000 -0.01018 -0.01018 0.80146 D25 -1.20463 -0.00001 0.00000 -0.01018 -0.01019 -1.21482 D26 1.62798 -0.00001 0.00000 -0.01103 -0.01105 1.61694 D27 -0.53152 -0.00002 0.00000 -0.01174 -0.01174 -0.54326 D28 -2.54779 -0.00001 0.00000 -0.01174 -0.01175 -2.55954 D29 1.14953 0.00002 0.00000 0.00089 0.00088 1.15041 D30 -1.82251 0.00001 0.00000 0.00122 0.00121 -1.82130 D31 2.95289 -0.00001 0.00000 0.00044 0.00044 2.95333 D32 -0.01915 -0.00001 0.00000 0.00077 0.00078 -0.01837 D33 -0.58910 -0.00001 0.00000 0.00178 0.00179 -0.58732 D34 2.72204 -0.00001 0.00000 0.00211 0.00212 2.72416 D35 1.19672 0.00000 0.00000 0.00530 0.00529 1.20201 D36 -1.77532 0.00000 0.00000 0.00562 0.00562 -1.76970 D37 -0.99910 0.00001 0.00000 -0.00850 -0.00850 -1.00760 D38 0.94708 0.00004 0.00000 -0.00684 -0.00684 0.94024 D39 1.11042 0.00006 0.00000 -0.00642 -0.00643 1.10399 D40 3.05659 0.00009 0.00000 -0.00476 -0.00477 3.05182 D41 2.73024 -0.00002 0.00000 -0.01176 -0.01177 2.71847 D42 -1.53662 -0.00002 0.00000 -0.01179 -0.01179 -1.54842 D43 0.56969 -0.00003 0.00000 -0.01099 -0.01099 0.55870 D44 0.97316 -0.00002 0.00000 -0.01088 -0.01088 0.96227 D45 2.98948 -0.00003 0.00000 -0.01091 -0.01091 2.97857 D46 -1.18739 -0.00003 0.00000 -0.01011 -0.01011 -1.19750 D47 -0.79724 -0.00002 0.00000 -0.01080 -0.01080 -0.80804 D48 1.21907 -0.00002 0.00000 -0.01082 -0.01082 1.20825 D49 -2.95779 -0.00003 0.00000 -0.01003 -0.01002 -2.96781 D50 0.54794 -0.00001 0.00000 -0.01237 -0.01237 0.53557 D51 2.56425 -0.00001 0.00000 -0.01240 -0.01239 2.55186 D52 -1.61261 -0.00002 0.00000 -0.01160 -0.01159 -1.62421 D53 -0.00595 0.00004 0.00000 0.00995 0.00995 0.00400 D54 -0.01669 0.00001 0.00000 0.01390 0.01390 -0.00279 D55 -1.86636 0.00002 0.00000 0.00529 0.00529 -1.86107 D56 1.76688 0.00003 0.00000 0.00808 0.00807 1.77495 D57 -0.00022 0.00003 0.00000 0.01407 0.01407 0.01385 D58 -0.01096 0.00000 0.00000 0.01802 0.01802 0.00706 D59 -1.86063 0.00002 0.00000 0.00941 0.00941 -1.85122 D60 1.77261 0.00002 0.00000 0.01219 0.01219 1.78480 D61 1.85964 0.00001 0.00000 0.00502 0.00502 1.86466 D62 1.84890 -0.00001 0.00000 0.00897 0.00897 1.85787 D63 -0.00078 0.00000 0.00000 0.00036 0.00036 -0.00041 D64 -2.65072 0.00000 0.00000 0.00315 0.00314 -2.64758 D65 -1.77598 0.00000 0.00000 0.00735 0.00735 -1.76862 D66 -1.78671 -0.00003 0.00000 0.01130 0.01131 -1.77541 D67 2.64680 -0.00002 0.00000 0.00269 0.00269 2.64949 D68 -0.00315 -0.00001 0.00000 0.00548 0.00548 0.00233 D69 -1.20188 -0.00002 0.00000 0.00073 0.00073 -1.20115 D70 1.95011 -0.00002 0.00000 -0.00016 -0.00017 1.94994 D71 3.12595 0.00001 0.00000 0.00136 0.00137 3.12732 D72 -0.00524 0.00000 0.00000 0.00047 0.00047 -0.00477 D73 -0.79603 0.00000 0.00000 -0.00038 -0.00038 -0.79641 D74 2.35596 0.00000 0.00000 -0.00128 -0.00128 2.35468 D75 0.44482 0.00001 0.00000 -0.00045 -0.00045 0.44437 D76 -2.68637 0.00001 0.00000 -0.00135 -0.00135 -2.68773 D77 1.20360 0.00000 0.00000 -0.00112 -0.00111 1.20249 D78 -1.94816 0.00000 0.00000 -0.00140 -0.00139 -1.94955 D79 -3.12487 0.00000 0.00000 -0.00080 -0.00081 -3.12568 D80 0.00655 0.00000 0.00000 -0.00108 -0.00108 0.00547 D81 0.79911 0.00000 0.00000 -0.00210 -0.00210 0.79702 D82 -2.35265 0.00000 0.00000 -0.00238 -0.00237 -2.35502 D83 -0.44177 -0.00001 0.00000 -0.00292 -0.00291 -0.44469 D84 2.68965 -0.00001 0.00000 -0.00319 -0.00319 2.68646 D85 -0.00951 0.00001 0.00000 0.01376 0.01375 0.00425 D86 2.15145 0.00000 0.00000 0.01407 0.01406 2.16551 D87 -2.10111 0.00000 0.00000 0.01456 0.01456 -2.08655 D88 -2.17158 0.00002 0.00000 0.01459 0.01459 -2.15699 D89 -0.01062 0.00001 0.00000 0.01490 0.01490 0.00428 D90 2.02001 0.00002 0.00000 0.01540 0.01540 2.03541 D91 2.08059 0.00000 0.00000 0.01471 0.01471 2.09531 D92 -2.04163 -0.00001 0.00000 0.01503 0.01502 -2.02661 D93 -0.01101 0.00000 0.00000 0.01552 0.01552 0.00451 D94 0.00935 0.00000 0.00000 -0.00114 -0.00115 0.00820 D95 -3.12401 -0.00001 0.00000 -0.00186 -0.00186 -3.12588 D96 -0.00984 0.00000 0.00000 0.00137 0.00138 -0.00846 D97 3.12371 0.00000 0.00000 0.00115 0.00116 3.12487 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.030308 0.001800 NO RMS Displacement 0.006432 0.001200 NO Predicted change in Energy=-3.332080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649267 -0.672572 1.278118 2 6 0 1.085350 -1.330861 0.131249 3 6 0 1.116102 1.383084 0.142901 4 6 0 0.665822 0.724652 1.284422 5 6 0 -0.503689 -0.652960 -1.170672 6 6 0 -0.490542 0.755147 -1.161395 7 1 0 0.976956 2.472295 0.045236 8 1 0 0.921558 -2.415703 0.022180 9 6 0 2.196171 0.779096 -0.687787 10 1 0 2.135061 1.165288 -1.739921 11 1 0 3.180612 1.136432 -0.273883 12 6 0 2.180954 -0.743797 -0.691787 13 1 0 2.116713 -1.123587 -1.746020 14 1 0 3.156303 -1.122498 -0.275335 15 6 0 -1.687252 -1.082597 -0.375551 16 6 0 -1.666360 1.196371 -0.360983 17 8 0 -2.175194 -2.160077 -0.074300 18 8 0 -2.135005 2.278731 -0.046918 19 8 0 -2.359311 0.060175 0.101512 20 1 0 -0.098843 -1.296075 -1.955848 21 1 0 -0.075467 1.401385 -1.939048 22 1 0 0.155484 -1.226249 2.091161 23 1 0 0.185478 1.282155 2.102885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392416 0.000000 3 C 2.394237 2.714144 0.000000 4 C 1.397336 2.393939 1.392607 0.000000 5 C 2.706708 2.163237 2.914562 3.048452 0.000000 6 C 3.047749 2.916469 2.162591 2.705574 1.408199 7 H 3.393754 3.805672 1.102398 2.164865 3.665782 8 H 2.165648 1.102546 3.805681 3.394184 2.561541 9 C 2.892237 2.521242 1.490434 2.496906 3.094060 10 H 3.833259 3.291493 2.151914 3.391088 3.254700 11 H 3.476910 3.262175 2.120553 2.986979 4.192878 12 C 2.496330 1.490764 2.520761 2.890912 2.728533 13 H 3.391493 2.151931 3.294336 3.834665 2.723788 14 H 2.983434 2.120748 3.258111 3.470923 3.797057 15 C 2.891724 2.829453 3.769240 3.399797 1.489170 16 C 3.397312 3.768435 2.833876 2.892914 2.329683 17 O 3.466885 3.370608 4.840847 4.270733 2.503470 18 O 4.268264 4.840618 3.377560 3.468755 3.538195 19 O 3.312531 3.715045 3.718911 3.315454 2.360158 20 H 3.377420 2.399895 3.613687 3.894535 1.092703 21 H 3.895728 3.619225 2.398893 3.376128 2.234750 22 H 1.100645 2.171831 3.395161 2.171931 3.376792 23 H 2.171705 3.394845 2.172046 1.100646 3.864686 6 7 8 9 10 6 C 0.000000 7 H 2.560880 0.000000 8 H 3.667311 4.888367 0.000000 9 C 2.728242 2.211499 3.512184 0.000000 10 H 2.719687 2.497251 4.171461 1.122437 0.000000 11 H 3.796107 2.596626 4.220028 1.126112 1.800910 12 C 3.099074 3.512273 2.211583 1.522975 2.178370 13 H 3.266376 4.175885 2.494893 2.178618 2.288957 14 H 4.196443 4.216024 2.599034 2.169800 2.902053 15 C 2.329586 4.462323 2.956561 4.317912 4.639458 16 C 1.489257 2.963127 4.459956 3.898726 4.043914 17 O 3.538130 5.604392 3.108782 5.303201 5.693035 18 O 2.503522 3.119337 5.602237 4.628034 4.726466 19 O 2.360131 4.117301 4.111006 4.678916 4.981117 20 H 2.234300 4.400261 2.491462 3.343861 3.330954 21 H 1.093003 2.488339 4.405750 2.667065 2.232001 22 H 3.862952 4.305793 2.506462 3.988529 4.931061 23 H 3.374947 2.505352 4.306426 3.476177 4.310649 11 12 13 14 15 11 H 0.000000 12 C 2.170073 0.000000 13 H 2.899441 1.122397 0.000000 14 H 2.259061 1.126123 1.801017 0.000000 15 C 5.350750 3.895871 4.043515 4.844756 0.000000 16 C 4.848125 4.321517 4.648890 5.351875 2.279110 17 O 6.292175 4.622031 4.721168 5.435241 1.220575 18 O 5.441704 5.308393 5.704369 6.294321 3.406906 19 O 5.655970 4.678643 4.984923 5.653559 1.408964 20 H 4.415985 2.664646 2.232144 3.667456 2.250768 21 H 3.666746 3.353938 3.349388 4.425186 3.348513 22 H 4.508557 3.475642 4.310558 3.823085 3.082366 23 H 3.826367 3.987054 4.932681 4.501566 3.904077 16 17 18 19 20 16 C 0.000000 17 O 3.406881 0.000000 18 O 1.220561 4.439074 0.000000 19 O 1.408909 2.234799 2.234801 0.000000 20 H 3.348580 2.932228 4.535329 3.343929 0.000000 21 H 2.250169 4.535433 2.931141 3.343453 2.697613 22 H 3.898873 3.315617 4.701341 3.455110 4.055594 23 H 3.083393 4.707640 3.316543 3.460446 4.816786 21 22 23 21 H 0.000000 22 H 4.816678 0.000000 23 H 4.052103 2.508611 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 -0.845547 0.695745 1.436573 2 6 0 -1.303225 1.355889 0.299224 3 6 0 -1.304422 -1.358251 0.295123 4 6 0 -0.846882 -0.701589 1.434776 5 6 0 0.276451 0.702938 -1.026623 6 6 0 0.278679 -0.705259 -1.025556 7 1 0 -1.154732 -2.445294 0.189237 8 1 0 -1.152590 2.443070 0.194554 9 6 0 -2.401404 -0.761265 -0.518284 10 1 0 -2.349442 -1.140648 -1.573383 11 1 0 -3.376595 -1.131716 -0.094141 12 6 0 -2.402739 0.761701 -0.513418 13 1 0 -2.355972 1.148288 -1.566100 14 1 0 -3.376782 1.127315 -0.082466 15 6 0 1.465264 1.140834 -0.243937 16 6 0 1.469250 -1.138273 -0.242660 17 8 0 1.945280 2.221804 0.057544 18 8 0 1.953533 -2.217263 0.059033 19 8 0 2.155652 0.002708 0.217816 20 1 0 -0.145250 1.346149 -1.802798 21 1 0 -0.139185 -1.351457 -1.801747 22 1 0 -0.347535 1.250043 2.246607 23 1 0 -0.350200 -1.258565 2.243792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579885 0.8579443 0.6508576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6188755652 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515037691981E-01 A.U. after 13 cycles Convg = 0.8041D-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 -0.000091568 -0.000019696 0.000360808 2 6 0.000462573 -0.000361488 -0.000378751 3 6 0.000134281 0.000371420 0.000001896 4 6 -0.000112618 0.000017236 0.000245202 5 6 -0.000192799 0.000100642 -0.000023006 6 6 -0.000100475 0.000047203 -0.000272822 7 1 0.000034125 0.000015648 -0.000055808 8 1 -0.000008076 0.000116080 0.000024616 9 6 -0.000022873 -0.000075693 -0.000036660 10 1 -0.000008618 0.000016572 0.000007383 11 1 -0.000003476 -0.000011853 0.000002877 12 6 -0.000106786 -0.000049419 0.000054548 13 1 0.000007353 0.000024822 -0.000008342 14 1 -0.000019960 -0.000028924 -0.000002715 15 6 -0.000026971 -0.000095145 0.000034433 16 6 -0.000000942 0.000054787 0.000067238 17 8 -0.000015550 -0.000000629 -0.000031380 18 8 0.000006218 -0.000001463 -0.000007028 19 8 0.000000568 -0.000005986 0.000028149 20 1 0.000055782 -0.000123389 -0.000059214 21 1 0.000048021 -0.000022652 0.000043042 22 1 -0.000029398 0.000018871 0.000009196 23 1 -0.000008814 0.000013056 -0.000003661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462573 RMS 0.000125403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438665 RMS 0.000052275 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 21 23 25 26 27 28 29 31 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 --- -0.04812 0.00081 0.00260 0.00657 0.00729 Eigenvalues --- 0.00788 0.00966 0.01064 0.01241 0.01404 Eigenvalues --- 0.01599 0.01692 0.02016 0.02156 0.02246 Eigenvalues --- 0.02562 0.02734 0.02993 0.03208 0.03269 Eigenvalues --- 0.03373 0.03695 0.04486 0.05208 0.05541 Eigenvalues --- 0.05895 0.06048 0.06542 0.06671 0.06703 Eigenvalues --- 0.07275 0.09218 0.10041 0.10151 0.10495 Eigenvalues --- 0.12564 0.14528 0.15746 0.16741 0.22426 Eigenvalues --- 0.23941 0.25054 0.25901 0.26468 0.29013 Eigenvalues --- 0.30139 0.30928 0.32292 0.32374 0.33763 Eigenvalues --- 0.35022 0.36225 0.36654 0.36932 0.37645 Eigenvalues --- 0.40551 0.41132 0.46776 0.51101 0.57821 Eigenvalues --- 0.70429 1.18795 1.19537 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R7 1 0.43930 0.42991 0.25420 0.21299 0.19414 R12 D64 D84 D67 D56 1 0.16667 -0.15256 0.14325 0.13689 -0.13607 RFO step: Lambda0=4.825899641D-07 Lambda=-2.62816791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200820 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63128 0.00044 0.00000 0.00133 0.00133 2.63262 R2 2.64058 0.00017 0.00000 -0.00014 -0.00014 2.64044 R3 2.07992 0.00001 0.00000 -0.00004 -0.00004 2.07988 R4 4.08793 0.00011 0.00000 -0.00143 -0.00143 4.08649 R5 2.08351 -0.00013 0.00000 -0.00040 -0.00040 2.08311 R6 2.81714 -0.00012 0.00000 -0.00055 -0.00055 2.81658 R7 4.53515 0.00005 0.00000 -0.00118 -0.00118 4.53397 R8 2.63165 0.00028 0.00000 0.00104 0.00104 2.63269 R9 4.08670 0.00008 0.00000 -0.00061 -0.00062 4.08609 R10 2.08323 -0.00003 0.00000 -0.00007 -0.00007 2.08316 R11 2.81651 0.00007 0.00000 0.00023 0.00022 2.81674 R12 4.53325 0.00003 0.00000 0.00072 0.00072 4.53397 R13 2.07992 0.00001 0.00000 -0.00004 -0.00004 2.07988 R14 2.66111 0.00012 0.00000 0.00059 0.00059 2.66170 R15 4.84061 0.00004 0.00000 -0.00126 -0.00126 4.83935 R16 2.81412 0.00005 0.00000 0.00010 0.00010 2.81423 R17 2.06491 0.00010 0.00000 0.00051 0.00051 2.06542 R18 4.83936 0.00006 0.00000 0.00017 0.00017 4.83953 R19 2.81429 0.00004 0.00000 -0.00001 -0.00001 2.81428 R20 2.06548 -0.00005 0.00000 -0.00019 -0.00019 2.06529 R21 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R22 2.12804 -0.00001 0.00000 -0.00001 -0.00001 2.12804 R23 2.87800 0.00007 0.00000 -0.00001 -0.00001 2.87800 R24 2.12102 0.00000 0.00000 0.00007 0.00007 2.12109 R25 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12806 R26 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R27 2.66256 0.00005 0.00000 0.00000 0.00000 2.66255 R28 2.30653 -0.00001 0.00000 0.00001 0.00001 2.30653 R29 2.66245 0.00006 0.00000 0.00010 0.00010 2.66255 A1 2.06319 -0.00003 0.00000 0.00006 0.00006 2.06325 A2 2.10727 0.00004 0.00000 -0.00010 -0.00010 2.10717 A3 2.10017 -0.00001 0.00000 0.00000 0.00000 2.10017 A4 1.68857 -0.00001 0.00000 0.00007 0.00007 1.68864 A5 2.09454 -0.00004 0.00000 -0.00068 -0.00068 2.09387 A6 2.09292 0.00000 0.00000 -0.00001 -0.00001 2.09291 A7 2.15905 0.00001 0.00000 0.00018 0.00018 2.15924 A8 1.65507 -0.00002 0.00000 0.00021 0.00021 1.65528 A9 2.02867 0.00005 0.00000 0.00053 0.00053 2.02920 A10 1.42521 -0.00001 0.00000 -0.00085 -0.00085 1.42436 A11 1.44728 -0.00001 0.00000 0.00127 0.00127 1.44855 A12 1.68794 0.00004 0.00000 0.00072 0.00072 1.68866 A13 2.09319 0.00005 0.00000 0.00070 0.00070 2.09390 A14 2.09390 -0.00003 0.00000 -0.00097 -0.00097 2.09293 A15 2.15844 0.00002 0.00000 0.00077 0.00077 2.15921 A16 1.65546 -0.00007 0.00000 -0.00029 -0.00029 1.65517 A17 2.02917 0.00000 0.00000 -0.00009 -0.00009 2.02907 A18 1.42314 -0.00001 0.00000 0.00133 0.00133 1.42447 A19 1.44984 -0.00004 0.00000 -0.00121 -0.00121 1.44863 A20 2.06338 -0.00004 0.00000 -0.00008 -0.00008 2.06329 A21 2.09979 0.00003 0.00000 0.00038 0.00038 2.10017 A22 2.10734 0.00001 0.00000 -0.00021 -0.00021 2.10713 A23 1.87814 0.00002 0.00000 -0.00053 -0.00053 1.87761 A24 1.74372 0.00001 0.00000 0.00196 0.00196 1.74568 A25 2.31835 -0.00001 0.00000 -0.00049 -0.00049 2.31787 A26 1.86752 0.00001 0.00000 -0.00001 -0.00001 1.86751 A27 2.20160 0.00003 0.00000 0.00012 0.00012 2.20172 A28 1.56583 0.00001 0.00000 0.00244 0.00244 1.56827 A29 1.29060 -0.00003 0.00000 -0.00089 -0.00088 1.28971 A30 2.10404 -0.00003 0.00000 -0.00073 -0.00073 2.10331 A31 1.87680 0.00002 0.00000 0.00079 0.00078 1.87759 A32 1.74811 -0.00004 0.00000 -0.00223 -0.00223 1.74589 A33 2.31712 0.00001 0.00000 0.00071 0.00071 2.31782 A34 1.86755 -0.00001 0.00000 -0.00012 -0.00012 1.86743 A35 2.20194 0.00000 0.00000 -0.00040 -0.00040 2.20154 A36 1.57134 0.00001 0.00000 -0.00262 -0.00262 1.56871 A37 1.28822 -0.00003 0.00000 0.00154 0.00154 1.28976 A38 2.10256 0.00002 0.00000 0.00080 0.00080 2.10336 A39 1.92150 -0.00003 0.00000 -0.00026 -0.00026 1.92123 A40 1.87555 -0.00003 0.00000 -0.00006 -0.00006 1.87549 A41 1.98171 0.00008 0.00000 0.00035 0.00035 1.98206 A42 1.85766 0.00002 0.00000 0.00006 0.00006 1.85773 A43 1.91882 -0.00003 0.00000 0.00003 0.00003 1.91885 A44 1.90392 -0.00001 0.00000 -0.00014 -0.00014 1.90378 A45 1.98196 0.00003 0.00000 0.00007 0.00007 1.98203 A46 1.92117 0.00001 0.00000 0.00019 0.00019 1.92136 A47 1.87542 -0.00003 0.00000 -0.00001 -0.00001 1.87540 A48 1.91920 -0.00003 0.00000 -0.00035 -0.00035 1.91884 A49 1.90355 0.00001 0.00000 0.00023 0.00023 1.90378 A50 1.85786 0.00000 0.00000 -0.00013 -0.00013 1.85772 A51 2.35208 0.00001 0.00000 -0.00004 -0.00004 2.35203 A52 1.90274 -0.00003 0.00000 -0.00003 -0.00003 1.90271 A53 2.02833 0.00002 0.00000 0.00007 0.00007 2.02840 A54 2.35205 0.00000 0.00000 -0.00003 -0.00003 2.35202 A55 1.90268 -0.00002 0.00000 0.00006 0.00005 1.90274 A56 2.02842 0.00002 0.00000 -0.00002 -0.00002 2.02840 A57 1.88423 0.00004 0.00000 0.00011 0.00011 1.88434 D1 -1.14999 0.00003 0.00000 0.00015 0.00015 -1.14983 D2 -2.95365 0.00004 0.00000 0.00011 0.00011 -2.95353 D3 0.58745 -0.00001 0.00000 0.00043 0.00043 0.58789 D4 -1.19793 0.00000 0.00000 -0.00148 -0.00148 -1.19941 D5 1.82254 0.00001 0.00000 -0.00008 -0.00008 1.82246 D6 0.01888 0.00002 0.00000 -0.00012 -0.00012 0.01876 D7 -2.72321 -0.00003 0.00000 0.00020 0.00020 -2.72301 D8 1.77459 -0.00002 0.00000 -0.00171 -0.00171 1.77288 D9 0.00124 0.00000 0.00000 -0.00103 -0.00103 0.00021 D10 2.97371 0.00000 0.00000 -0.00051 -0.00051 2.97320 D11 -2.97200 0.00001 0.00000 -0.00079 -0.00079 -2.97279 D12 0.00047 0.00001 0.00000 -0.00027 -0.00027 0.00020 D13 1.00079 0.00004 0.00000 0.00295 0.00294 1.00374 D14 -0.94563 0.00001 0.00000 0.00232 0.00232 -0.94330 D15 -1.10983 0.00004 0.00000 0.00291 0.00291 -1.10692 D16 -3.05625 0.00002 0.00000 0.00229 0.00229 -3.05396 D17 -0.56487 0.00000 0.00000 0.00211 0.00211 -0.56276 D18 -2.72507 0.00002 0.00000 0.00237 0.00237 -2.72270 D19 1.54184 0.00002 0.00000 0.00244 0.00244 1.54428 D20 1.19165 -0.00002 0.00000 0.00231 0.00231 1.19395 D21 -0.96855 -0.00001 0.00000 0.00257 0.00257 -0.96598 D22 -2.98483 0.00000 0.00000 0.00264 0.00264 -2.98220 D23 2.96166 -0.00002 0.00000 0.00268 0.00268 2.96434 D24 0.80146 -0.00001 0.00000 0.00294 0.00294 0.80441 D25 -1.21482 0.00000 0.00000 0.00301 0.00301 -1.21181 D26 1.61694 0.00001 0.00000 0.00310 0.00310 1.62004 D27 -0.54326 0.00002 0.00000 0.00336 0.00336 -0.53990 D28 -2.55954 0.00003 0.00000 0.00343 0.00343 -2.55611 D29 1.15041 -0.00002 0.00000 -0.00063 -0.00063 1.14978 D30 -1.82130 -0.00002 0.00000 -0.00121 -0.00121 -1.82251 D31 2.95333 0.00002 0.00000 0.00052 0.00052 2.95385 D32 -0.01837 0.00002 0.00000 -0.00006 -0.00006 -0.01844 D33 -0.58732 0.00005 0.00000 -0.00051 -0.00051 -0.58783 D34 2.72416 0.00005 0.00000 -0.00110 -0.00110 2.72307 D35 1.20201 -0.00001 0.00000 -0.00243 -0.00244 1.19957 D36 -1.76970 -0.00001 0.00000 -0.00302 -0.00302 -1.77272 D37 -1.00760 -0.00001 0.00000 0.00335 0.00335 -1.00424 D38 0.94024 -0.00003 0.00000 0.00255 0.00255 0.94279 D39 1.10399 -0.00005 0.00000 0.00243 0.00243 1.10642 D40 3.05182 -0.00007 0.00000 0.00163 0.00163 3.05345 D41 2.71847 0.00000 0.00000 0.00321 0.00321 2.72169 D42 -1.54842 -0.00001 0.00000 0.00312 0.00312 -1.54530 D43 0.55870 0.00001 0.00000 0.00312 0.00312 0.56182 D44 0.96227 0.00001 0.00000 0.00273 0.00273 0.96501 D45 2.97857 0.00000 0.00000 0.00264 0.00264 2.98121 D46 -1.19750 0.00001 0.00000 0.00265 0.00265 -1.19485 D47 -0.80804 0.00004 0.00000 0.00240 0.00240 -0.80564 D48 1.20825 0.00003 0.00000 0.00231 0.00231 1.21057 D49 -2.96781 0.00005 0.00000 0.00231 0.00232 -2.96550 D50 0.53557 0.00001 0.00000 0.00330 0.00330 0.53887 D51 2.55186 0.00000 0.00000 0.00321 0.00321 2.55507 D52 -1.62421 0.00001 0.00000 0.00321 0.00321 -1.62100 D53 0.00400 -0.00004 0.00000 -0.00368 -0.00368 0.00032 D54 -0.00279 0.00000 0.00000 -0.00505 -0.00505 -0.00783 D55 -1.86107 -0.00001 0.00000 -0.00144 -0.00144 -1.86251 D56 1.77495 -0.00004 0.00000 -0.00227 -0.00227 1.77268 D57 0.01385 -0.00004 0.00000 -0.00501 -0.00501 0.00883 D58 0.00706 0.00000 0.00000 -0.00638 -0.00638 0.00068 D59 -1.85122 0.00000 0.00000 -0.00278 -0.00277 -1.85400 D60 1.78480 -0.00003 0.00000 -0.00361 -0.00361 1.78119 D61 1.86466 -0.00002 0.00000 -0.00169 -0.00169 1.86296 D62 1.85787 0.00002 0.00000 -0.00306 -0.00307 1.85481 D63 -0.00041 0.00001 0.00000 0.00054 0.00054 0.00013 D64 -2.64758 -0.00001 0.00000 -0.00029 -0.00029 -2.64786 D65 -1.76862 -0.00001 0.00000 -0.00322 -0.00321 -1.77184 D66 -1.77541 0.00003 0.00000 -0.00459 -0.00459 -1.77999 D67 2.64949 0.00002 0.00000 -0.00098 -0.00098 2.64852 D68 0.00233 0.00000 0.00000 -0.00181 -0.00181 0.00052 D69 -1.20115 0.00002 0.00000 -0.00141 -0.00141 -1.20257 D70 1.94994 0.00001 0.00000 -0.00075 -0.00075 1.94918 D71 3.12732 -0.00001 0.00000 -0.00161 -0.00161 3.12571 D72 -0.00477 -0.00002 0.00000 -0.00095 -0.00095 -0.00572 D73 -0.79641 -0.00002 0.00000 -0.00110 -0.00110 -0.79751 D74 2.35468 -0.00002 0.00000 -0.00044 -0.00044 2.35424 D75 0.44437 -0.00004 0.00000 -0.00047 -0.00047 0.44390 D76 -2.68773 -0.00004 0.00000 0.00019 0.00019 -2.68754 D77 1.20249 -0.00001 0.00000 -0.00018 -0.00018 1.20231 D78 -1.94955 -0.00002 0.00000 0.00011 0.00011 -1.94944 D79 -3.12568 0.00000 0.00000 -0.00026 -0.00026 -3.12594 D80 0.00547 -0.00001 0.00000 0.00003 0.00003 0.00550 D81 0.79702 -0.00001 0.00000 0.00015 0.00015 0.79716 D82 -2.35502 -0.00002 0.00000 0.00044 0.00044 -2.35459 D83 -0.44469 0.00002 0.00000 0.00013 0.00013 -0.44456 D84 2.68646 0.00001 0.00000 0.00042 0.00042 2.68688 D85 0.00425 0.00000 0.00000 -0.00362 -0.00362 0.00062 D86 2.16551 0.00000 0.00000 -0.00359 -0.00359 2.16193 D87 -2.08655 0.00000 0.00000 -0.00381 -0.00381 -2.09036 D88 -2.15699 0.00000 0.00000 -0.00356 -0.00355 -2.16054 D89 0.00428 0.00001 0.00000 -0.00352 -0.00352 0.00076 D90 2.03541 0.00001 0.00000 -0.00375 -0.00375 2.03166 D91 2.09531 0.00001 0.00000 -0.00357 -0.00357 2.09174 D92 -2.02661 0.00002 0.00000 -0.00353 -0.00353 -2.03014 D93 0.00451 0.00001 0.00000 -0.00376 -0.00376 0.00076 D94 0.00820 0.00001 0.00000 0.00097 0.00097 0.00917 D95 -3.12588 0.00001 0.00000 0.00150 0.00149 -3.12438 D96 -0.00846 0.00000 0.00000 -0.00063 -0.00063 -0.00909 D97 3.12487 -0.00001 0.00000 -0.00040 -0.00040 3.12447 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007761 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-1.072779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650184 -0.673176 1.278357 2 6 0 1.086261 -1.330965 0.130344 3 6 0 1.114531 1.383493 0.143220 4 6 0 0.664858 0.723993 1.285036 5 6 0 -0.504126 -0.654933 -1.169640 6 6 0 -0.489600 0.753488 -1.162631 7 1 0 0.974749 2.472561 0.045277 8 1 0 0.923407 -2.415790 0.021832 9 6 0 2.196058 0.780228 -0.686308 10 1 0 2.137128 1.168391 -1.737837 11 1 0 3.179807 1.136398 -0.269776 12 6 0 2.180462 -0.742647 -0.693132 13 1 0 2.114494 -1.120089 -1.748139 14 1 0 3.156369 -1.122610 -0.279154 15 6 0 -1.688340 -1.082124 -0.374068 16 6 0 -1.664780 1.196968 -0.362534 17 8 0 -2.178164 -2.158616 -0.072368 18 8 0 -2.132231 2.280241 -0.049822 19 8 0 -2.358631 0.062094 0.102012 20 1 0 -0.100853 -1.299959 -1.954435 21 1 0 -0.073413 1.397649 -1.941270 22 1 0 0.157741 -1.227736 2.091581 23 1 0 0.184252 1.280976 2.103671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393120 0.000000 3 C 2.394586 2.714636 0.000000 4 C 1.397262 2.394524 1.393158 0.000000 5 C 2.706558 2.162478 2.915275 3.048507 0.000000 6 C 3.048426 2.915488 2.162265 2.706421 1.408513 7 H 3.394332 3.806111 1.102361 2.165762 3.666648 8 H 2.165689 1.102334 3.806023 3.394226 2.560874 9 C 2.891716 2.521053 1.490552 2.496785 3.095851 10 H 3.834032 3.292599 2.151825 3.391582 3.259383 11 H 3.474229 3.260508 2.120610 2.985379 4.194042 12 C 2.496667 1.490471 2.521144 2.891581 2.727959 13 H 3.391698 2.151843 3.293188 3.834349 2.721801 14 H 2.984760 2.120482 3.260070 3.473364 3.796170 15 C 2.892480 2.831036 3.768678 3.398856 1.489224 16 C 3.398385 3.768502 2.831103 2.892301 2.329823 17 O 3.468507 3.373806 4.840955 4.270216 2.503492 18 O 4.269492 4.840657 3.373853 3.468063 3.538356 19 O 3.313213 3.716006 3.716268 3.313479 2.360173 20 H 3.377552 2.399272 3.616384 3.895750 1.092973 21 H 3.895883 3.616872 2.399272 3.377559 2.234730 22 H 1.100623 2.172385 3.395597 2.171850 3.376646 23 H 2.171853 3.395567 2.172394 1.100625 3.864735 6 7 8 9 10 6 C 0.000000 7 H 2.560971 0.000000 8 H 3.666588 4.888676 0.000000 9 C 2.727702 2.211516 3.512212 0.000000 10 H 2.720792 2.496293 4.173237 1.122434 0.000000 11 H 3.795835 2.597474 4.218343 1.126108 1.800947 12 C 3.096463 3.512343 2.211507 1.522971 2.178384 13 H 3.261046 4.174026 2.496062 2.178381 2.288615 14 H 4.194445 4.217816 2.597888 2.169969 2.900914 15 C 2.329866 4.461353 2.959159 4.319073 4.643155 16 C 1.489254 2.959825 4.460770 3.896739 4.043115 17 O 3.538399 5.603793 3.113640 5.305426 5.697763 18 O 2.503508 3.114379 5.603103 4.624850 4.723667 19 O 2.360217 4.114000 4.113163 4.677858 4.982046 20 H 2.234888 4.403144 2.489943 3.348303 3.338897 21 H 1.092902 2.490070 4.403378 2.665828 2.231688 22 H 3.864479 4.306630 2.506308 3.987898 4.931921 23 H 3.376544 2.506341 4.306563 3.475931 4.310868 11 12 13 14 15 11 H 0.000000 12 C 2.169962 0.000000 13 H 2.900377 1.122432 0.000000 14 H 2.259150 1.126119 1.800952 0.000000 15 C 5.350848 3.896751 4.043644 4.845807 0.000000 16 C 4.845854 4.319408 4.644520 5.350782 2.279243 17 O 6.293166 4.624708 4.723734 5.438134 1.220568 18 O 5.438245 5.305753 5.699227 6.292954 3.407003 19 O 5.653906 4.677951 4.982917 5.653674 1.408963 20 H 4.420028 2.665685 2.232191 3.667085 2.250583 21 H 3.666822 3.349428 3.341143 4.421066 3.348639 22 H 4.505333 3.475822 4.310907 3.824030 3.083609 23 H 3.824592 3.987733 4.932280 4.504282 3.902567 16 17 18 19 20 16 C 0.000000 17 O 3.407007 0.000000 18 O 1.220565 4.439151 0.000000 19 O 1.408961 2.234844 2.234835 0.000000 20 H 3.348830 2.931670 4.535623 3.343908 0.000000 21 H 2.250584 4.535393 2.931770 3.343790 2.697780 22 H 3.901724 3.317478 4.704836 3.457481 4.054915 23 H 3.083528 4.706054 3.316950 3.458116 4.817752 21 22 23 21 H 0.000000 22 H 4.817672 0.000000 23 H 4.054818 2.508881 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 -0.846143 0.698229 1.436264 2 6 0 -1.303409 1.357232 0.297227 3 6 0 -1.303580 -1.357404 0.296454 4 6 0 -0.846354 -0.699033 1.435920 5 6 0 0.277331 0.704248 -1.026097 6 6 0 0.277388 -0.704265 -1.026171 7 1 0 -1.153845 -2.444460 0.191147 8 1 0 -1.153107 2.444217 0.192276 9 6 0 -2.401632 -0.761206 -0.516303 10 1 0 -2.351976 -1.143446 -1.570478 11 1 0 -3.376334 -1.129633 -0.089293 12 6 0 -2.401794 0.761764 -0.515467 13 1 0 -2.353024 1.145169 -1.569258 14 1 0 -3.376262 1.129516 -0.087311 15 6 0 1.467025 1.139672 -0.243266 16 6 0 1.467066 -1.139570 -0.243194 17 8 0 1.949511 2.219647 0.057808 18 8 0 1.949545 -2.219504 0.058031 19 8 0 2.155005 0.000077 0.218450 20 1 0 -0.142422 1.349003 -1.802428 21 1 0 -0.141935 -1.348777 -1.802835 22 1 0 -0.349216 1.253762 2.246090 23 1 0 -0.349757 -1.255119 2.245571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577704 0.8580574 0.6509280 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6168778653 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515047586243E-01 A.U. after 12 cycles Convg = 0.4740D-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 0.000026834 0.000045303 -0.000040831 2 6 -0.000072833 0.000051312 0.000056777 3 6 -0.000027829 -0.000085937 0.000060732 4 6 0.000034341 -0.000015485 -0.000062124 5 6 0.000034793 -0.000038918 0.000005533 6 6 0.000002596 -0.000014750 0.000036482 7 1 -0.000010119 -0.000005460 -0.000006331 8 1 0.000000792 -0.000018081 -0.000005428 9 6 -0.000011546 0.000009591 -0.000002356 10 1 0.000005488 0.000002818 -0.000000337 11 1 0.000001954 -0.000000325 0.000002062 12 6 0.000022139 0.000015837 -0.000024155 13 1 -0.000001619 -0.000002809 0.000001182 14 1 0.000004859 0.000001047 -0.000003201 15 6 0.000012812 0.000010424 -0.000006904 16 6 0.000007557 -0.000005613 -0.000015296 17 8 -0.000001273 -0.000000527 0.000001350 18 8 -0.000002800 0.000003452 0.000001265 19 8 0.000004829 0.000003009 0.000002120 20 1 -0.000019067 0.000022818 0.000016807 21 1 0.000004028 0.000022876 -0.000008746 22 1 -0.000006907 0.000001875 -0.000003167 23 1 -0.000009029 -0.000002459 -0.000005434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085937 RMS 0.000024637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077423 RMS 0.000010438 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 21 23 25 26 27 28 29 31 32 33 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 --- -0.04818 0.00011 0.00260 0.00650 0.00709 Eigenvalues --- 0.00787 0.00966 0.01067 0.01246 0.01384 Eigenvalues --- 0.01595 0.01690 0.02022 0.02153 0.02246 Eigenvalues --- 0.02561 0.02730 0.02998 0.03196 0.03270 Eigenvalues --- 0.03371 0.03694 0.04470 0.05219 0.05543 Eigenvalues --- 0.05907 0.06048 0.06566 0.06672 0.06705 Eigenvalues --- 0.07257 0.09217 0.10050 0.10151 0.10517 Eigenvalues --- 0.12568 0.14531 0.15749 0.16745 0.22463 Eigenvalues --- 0.23952 0.25069 0.25899 0.26482 0.29055 Eigenvalues --- 0.30162 0.30939 0.32292 0.32374 0.33799 Eigenvalues --- 0.35068 0.36233 0.36657 0.36941 0.37667 Eigenvalues --- 0.40608 0.41132 0.46871 0.51187 0.57860 Eigenvalues --- 0.70527 1.18795 1.19538 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R7 1 0.44192 0.42676 0.24966 0.21476 0.19025 R12 D64 D84 D67 D56 1 0.16438 -0.15365 0.14464 0.13824 -0.13708 RFO step: Lambda0=7.003502171D-09 Lambda=-7.05749999D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583735 RMS(Int)= 0.00001950 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00005 0.00000 -0.00107 -0.00107 2.63155 R2 2.64044 -0.00006 0.00000 -0.00001 -0.00001 2.64044 R3 2.07988 0.00000 0.00000 0.00007 0.00007 2.07995 R4 4.08649 -0.00002 0.00000 -0.00093 -0.00094 4.08555 R5 2.08311 0.00003 0.00000 0.00045 0.00045 2.08356 R6 2.81658 0.00003 0.00000 0.00105 0.00105 2.81764 R7 4.53397 -0.00001 0.00000 -0.00127 -0.00127 4.53270 R8 2.63269 -0.00008 0.00000 -0.00125 -0.00125 2.63144 R9 4.08609 -0.00001 0.00000 0.00193 0.00192 4.08801 R10 2.08316 0.00001 0.00000 0.00001 0.00002 2.08318 R11 2.81674 -0.00001 0.00000 -0.00051 -0.00051 2.81622 R12 4.53397 0.00000 0.00000 0.00166 0.00165 4.53562 R13 2.07988 0.00000 0.00000 0.00003 0.00003 2.07991 R14 2.66170 -0.00001 0.00000 -0.00037 -0.00038 2.66133 R15 4.83935 -0.00001 0.00000 0.00077 0.00076 4.84011 R16 2.81423 -0.00001 0.00000 0.00020 0.00020 2.81443 R17 2.06542 -0.00003 0.00000 -0.00066 -0.00066 2.06476 R18 4.83953 -0.00001 0.00000 -0.00135 -0.00135 4.83819 R19 2.81428 -0.00001 0.00000 -0.00037 -0.00037 2.81391 R20 2.06529 0.00002 0.00000 0.00036 0.00037 2.06565 R21 2.12109 0.00000 0.00000 -0.00014 -0.00014 2.12095 R22 2.12804 0.00000 0.00000 0.00017 0.00017 2.12820 R23 2.87800 -0.00001 0.00000 -0.00003 -0.00003 2.87797 R24 2.12109 0.00000 0.00000 0.00004 0.00004 2.12113 R25 2.12806 0.00000 0.00000 -0.00011 -0.00011 2.12795 R26 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R27 2.66255 0.00000 0.00000 -0.00008 -0.00008 2.66248 R28 2.30653 0.00000 0.00000 0.00004 0.00004 2.30657 R29 2.66255 -0.00001 0.00000 0.00003 0.00003 2.66259 A1 2.06325 0.00001 0.00000 0.00024 0.00023 2.06348 A2 2.10717 0.00000 0.00000 -0.00024 -0.00024 2.10693 A3 2.10017 0.00000 0.00000 -0.00014 -0.00014 2.10003 A4 1.68864 0.00000 0.00000 -0.00074 -0.00074 1.68790 A5 2.09387 0.00001 0.00000 0.00025 0.00026 2.09413 A6 2.09291 0.00000 0.00000 0.00139 0.00138 2.09429 A7 2.15924 -0.00001 0.00000 -0.00108 -0.00109 2.15815 A8 1.65528 0.00001 0.00000 -0.00091 -0.00091 1.65437 A9 2.02920 -0.00001 0.00000 -0.00130 -0.00130 2.02790 A10 1.42436 0.00000 0.00000 -0.00171 -0.00170 1.42265 A11 1.44855 0.00000 0.00000 0.00138 0.00138 1.44993 A12 1.68866 0.00000 0.00000 0.00046 0.00046 1.68912 A13 2.09390 0.00000 0.00000 -0.00007 -0.00006 2.09383 A14 2.09293 0.00001 0.00000 -0.00020 -0.00020 2.09273 A15 2.15921 0.00000 0.00000 0.00063 0.00063 2.15983 A16 1.65517 0.00001 0.00000 0.00082 0.00082 1.65599 A17 2.02907 -0.00001 0.00000 0.00045 0.00045 2.02953 A18 1.42447 0.00000 0.00000 0.00055 0.00056 1.42503 A19 1.44863 0.00000 0.00000 -0.00150 -0.00150 1.44713 A20 2.06329 0.00001 0.00000 -0.00035 -0.00036 2.06293 A21 2.10017 -0.00001 0.00000 -0.00025 -0.00025 2.09992 A22 2.10713 -0.00001 0.00000 0.00050 0.00051 2.10763 A23 1.87761 -0.00001 0.00000 -0.00118 -0.00119 1.87642 A24 1.74568 0.00000 0.00000 0.00280 0.00281 1.74849 A25 2.31787 0.00000 0.00000 -0.00115 -0.00117 2.31669 A26 1.86751 0.00000 0.00000 -0.00032 -0.00032 1.86719 A27 2.20172 0.00000 0.00000 -0.00014 -0.00013 2.20159 A28 1.56827 0.00000 0.00000 0.00519 0.00520 1.57348 A29 1.28971 0.00001 0.00000 -0.00244 -0.00244 1.28727 A30 2.10331 0.00000 0.00000 -0.00019 -0.00020 2.10311 A31 1.87759 0.00000 0.00000 0.00085 0.00083 1.87842 A32 1.74589 0.00000 0.00000 -0.00319 -0.00318 1.74270 A33 2.31782 0.00000 0.00000 0.00104 0.00102 2.31884 A34 1.86743 0.00000 0.00000 0.00042 0.00042 1.86785 A35 2.20154 0.00000 0.00000 0.00078 0.00078 2.20233 A36 1.56871 0.00000 0.00000 -0.00547 -0.00546 1.56325 A37 1.28976 0.00000 0.00000 0.00184 0.00184 1.29160 A38 2.10336 -0.00001 0.00000 -0.00011 -0.00012 2.10324 A39 1.92123 0.00000 0.00000 0.00094 0.00095 1.92218 A40 1.87549 0.00000 0.00000 -0.00063 -0.00063 1.87486 A41 1.98206 -0.00001 0.00000 -0.00063 -0.00065 1.98141 A42 1.85773 0.00000 0.00000 0.00005 0.00005 1.85778 A43 1.91885 0.00001 0.00000 0.00044 0.00045 1.91929 A44 1.90378 0.00000 0.00000 -0.00018 -0.00017 1.90362 A45 1.98203 -0.00002 0.00000 0.00002 0.00000 1.98202 A46 1.92136 0.00000 0.00000 -0.00082 -0.00082 1.92054 A47 1.87540 0.00001 0.00000 0.00068 0.00069 1.87609 A48 1.91884 0.00001 0.00000 0.00024 0.00025 1.91909 A49 1.90378 0.00000 0.00000 -0.00004 -0.00003 1.90375 A50 1.85772 0.00000 0.00000 -0.00007 -0.00007 1.85765 A51 2.35203 0.00000 0.00000 -0.00006 -0.00006 2.35197 A52 1.90271 0.00000 0.00000 0.00011 0.00011 1.90282 A53 2.02840 0.00000 0.00000 -0.00005 -0.00005 2.02835 A54 2.35202 0.00000 0.00000 0.00014 0.00014 2.35216 A55 1.90274 0.00000 0.00000 -0.00013 -0.00013 1.90261 A56 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02838 A57 1.88434 0.00000 0.00000 -0.00008 -0.00008 1.88426 D1 -1.14983 -0.00001 0.00000 -0.00054 -0.00053 -1.15037 D2 -2.95353 0.00000 0.00000 -0.00107 -0.00107 -2.95460 D3 0.58789 0.00000 0.00000 -0.00175 -0.00175 0.58613 D4 -1.19941 0.00000 0.00000 -0.00402 -0.00402 -1.20342 D5 1.82246 -0.00001 0.00000 -0.00157 -0.00157 1.82089 D6 0.01876 -0.00001 0.00000 -0.00211 -0.00211 0.01666 D7 -2.72301 0.00000 0.00000 -0.00278 -0.00279 -2.72579 D8 1.77288 0.00000 0.00000 -0.00506 -0.00505 1.76783 D9 0.00021 0.00000 0.00000 -0.00264 -0.00264 -0.00243 D10 2.97320 0.00000 0.00000 -0.00328 -0.00328 2.96992 D11 -2.97279 0.00000 0.00000 -0.00160 -0.00160 -2.97439 D12 0.00020 0.00000 0.00000 -0.00224 -0.00224 -0.00204 D13 1.00374 -0.00001 0.00000 0.00688 0.00688 1.01061 D14 -0.94330 -0.00001 0.00000 0.00645 0.00646 -0.93685 D15 -1.10692 -0.00001 0.00000 0.00576 0.00576 -1.10116 D16 -3.05396 0.00000 0.00000 0.00533 0.00534 -3.04862 D17 -0.56276 0.00001 0.00000 0.00961 0.00961 -0.55315 D18 -2.72270 0.00000 0.00000 0.00991 0.00992 -2.71278 D19 1.54428 0.00000 0.00000 0.01004 0.01004 1.55432 D20 1.19395 0.00001 0.00000 0.00847 0.00846 1.20242 D21 -0.96598 0.00000 0.00000 0.00877 0.00877 -0.95721 D22 -2.98220 0.00000 0.00000 0.00890 0.00890 -2.97330 D23 2.96434 0.00001 0.00000 0.00864 0.00864 2.97298 D24 0.80441 0.00000 0.00000 0.00894 0.00894 0.81335 D25 -1.21181 0.00000 0.00000 0.00907 0.00907 -1.20274 D26 1.62004 0.00000 0.00000 0.00954 0.00953 1.62957 D27 -0.53990 0.00000 0.00000 0.00984 0.00984 -0.53006 D28 -2.55611 0.00000 0.00000 0.00997 0.00997 -2.54614 D29 1.14978 0.00001 0.00000 0.00009 0.00008 1.14986 D30 -1.82251 0.00001 0.00000 0.00081 0.00080 -1.82171 D31 2.95385 0.00000 0.00000 -0.00175 -0.00175 2.95210 D32 -0.01844 0.00000 0.00000 -0.00103 -0.00103 -0.01947 D33 -0.58783 0.00000 0.00000 -0.00111 -0.00111 -0.58894 D34 2.72307 0.00000 0.00000 -0.00040 -0.00039 2.72268 D35 1.19957 0.00001 0.00000 -0.00292 -0.00292 1.19665 D36 -1.77272 0.00001 0.00000 -0.00220 -0.00221 -1.77492 D37 -1.00424 0.00000 0.00000 0.00650 0.00650 -0.99774 D38 0.94279 0.00000 0.00000 0.00592 0.00592 0.94870 D39 1.10642 0.00002 0.00000 0.00654 0.00653 1.11295 D40 3.05345 0.00002 0.00000 0.00595 0.00594 3.05939 D41 2.72169 0.00000 0.00000 0.00972 0.00972 2.73141 D42 -1.54530 0.00000 0.00000 0.00993 0.00993 -1.53537 D43 0.56182 0.00000 0.00000 0.00888 0.00888 0.57070 D44 0.96501 0.00000 0.00000 0.00873 0.00873 0.97374 D45 2.98121 0.00000 0.00000 0.00893 0.00894 2.99015 D46 -1.19485 -0.00001 0.00000 0.00788 0.00789 -1.18696 D47 -0.80564 0.00000 0.00000 0.01023 0.01023 -0.79541 D48 1.21057 0.00000 0.00000 0.01043 0.01044 1.22100 D49 -2.96550 0.00000 0.00000 0.00938 0.00939 -2.95611 D50 0.53887 0.00000 0.00000 0.00995 0.00995 0.54882 D51 2.55507 0.00000 0.00000 0.01016 0.01016 2.56523 D52 -1.62100 -0.00001 0.00000 0.00910 0.00911 -1.61188 D53 0.00032 0.00000 0.00000 -0.00786 -0.00786 -0.00753 D54 -0.00783 0.00000 0.00000 -0.01186 -0.01186 -0.01969 D55 -1.86251 0.00000 0.00000 -0.00479 -0.00479 -1.86730 D56 1.77268 0.00000 0.00000 -0.00696 -0.00697 1.76571 D57 0.00883 0.00000 0.00000 -0.01202 -0.01201 -0.00318 D58 0.00068 0.00000 0.00000 -0.01602 -0.01602 -0.01534 D59 -1.85400 0.00000 0.00000 -0.00895 -0.00895 -1.86294 D60 1.78119 0.00000 0.00000 -0.01112 -0.01112 1.77007 D61 1.86296 0.00000 0.00000 -0.00533 -0.00532 1.85764 D62 1.85481 -0.00001 0.00000 -0.00933 -0.00933 1.84548 D63 0.00013 0.00000 0.00000 -0.00225 -0.00225 -0.00212 D64 -2.64786 0.00000 0.00000 -0.00443 -0.00443 -2.65230 D65 -1.77184 0.00000 0.00000 -0.00673 -0.00673 -1.77856 D66 -1.77999 -0.00001 0.00000 -0.01073 -0.01073 -1.79072 D67 2.64852 0.00000 0.00000 -0.00366 -0.00366 2.64486 D68 0.00052 0.00000 0.00000 -0.00583 -0.00584 -0.00532 D69 -1.20257 -0.00001 0.00000 0.00141 0.00141 -1.20116 D70 1.94918 -0.00001 0.00000 0.00153 0.00153 1.95071 D71 3.12571 0.00000 0.00000 0.00168 0.00169 3.12740 D72 -0.00572 0.00000 0.00000 0.00180 0.00180 -0.00392 D73 -0.79751 0.00000 0.00000 0.00257 0.00257 -0.79494 D74 2.35424 0.00000 0.00000 0.00269 0.00268 2.35693 D75 0.44390 0.00001 0.00000 0.00297 0.00297 0.44687 D76 -2.68754 0.00001 0.00000 0.00309 0.00309 -2.68445 D77 1.20231 0.00000 0.00000 0.00198 0.00198 1.20429 D78 -1.94944 0.00000 0.00000 0.00224 0.00224 -1.94720 D79 -3.12594 0.00000 0.00000 0.00175 0.00175 -3.12419 D80 0.00550 0.00000 0.00000 0.00201 0.00201 0.00751 D81 0.79716 0.00000 0.00000 0.00285 0.00286 0.80002 D82 -2.35459 0.00000 0.00000 0.00311 0.00312 -2.35147 D83 -0.44456 0.00000 0.00000 0.00407 0.00407 -0.44049 D84 2.68688 0.00000 0.00000 0.00433 0.00433 2.69121 D85 0.00062 0.00000 0.00000 -0.01216 -0.01215 -0.01153 D86 2.16193 0.00000 0.00000 -0.01304 -0.01304 2.14889 D87 -2.09036 0.00000 0.00000 -0.01301 -0.01300 -2.10337 D88 -2.16054 0.00000 0.00000 -0.01327 -0.01327 -2.17381 D89 0.00076 0.00000 0.00000 -0.01415 -0.01415 -0.01339 D90 2.03166 0.00000 0.00000 -0.01412 -0.01412 2.01754 D91 2.09174 0.00000 0.00000 -0.01349 -0.01349 2.07825 D92 -2.03014 0.00000 0.00000 -0.01437 -0.01437 -2.04451 D93 0.00076 0.00000 0.00000 -0.01434 -0.01434 -0.01358 D94 0.00917 0.00000 0.00000 -0.00053 -0.00054 0.00863 D95 -3.12438 0.00000 0.00000 -0.00044 -0.00045 -3.12483 D96 -0.00909 0.00000 0.00000 -0.00087 -0.00087 -0.00995 D97 3.12447 0.00000 0.00000 -0.00067 -0.00066 3.12381 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.026132 0.001800 NO RMS Displacement 0.005837 0.001200 NO Predicted change in Energy=-3.495396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652058 -0.675093 1.277624 2 6 0 1.088639 -1.331019 0.129422 3 6 0 1.112478 1.382727 0.144719 4 6 0 0.662843 0.722104 1.285095 5 6 0 -0.505711 -0.659081 -1.166997 6 6 0 -0.488218 0.749124 -1.165284 7 1 0 0.968473 2.471192 0.046102 8 1 0 0.929612 -2.416649 0.020836 9 6 0 2.197790 0.783069 -0.681990 10 1 0 2.147016 1.177848 -1.731401 11 1 0 3.179347 1.134678 -0.256271 12 6 0 2.179203 -0.739692 -0.697722 13 1 0 2.104965 -1.111006 -1.754375 14 1 0 3.157259 -1.123893 -0.292982 15 6 0 -1.689896 -1.080366 -0.368037 16 6 0 -1.662824 1.198630 -0.368075 17 8 0 -2.180960 -2.154562 -0.060258 18 8 0 -2.128862 2.284217 -0.061256 19 8 0 -2.358242 0.067204 0.102556 20 1 0 -0.106086 -1.307554 -1.950331 21 1 0 -0.068464 1.390251 -1.944785 22 1 0 0.161032 -1.231367 2.090587 23 1 0 0.178713 1.277072 2.103040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392555 0.000000 3 C 2.393759 2.713894 0.000000 4 C 1.397258 2.394200 1.392498 0.000000 5 C 2.704969 2.161979 2.916867 3.047284 0.000000 6 C 3.049003 2.913715 2.163282 2.707402 1.408314 7 H 3.393505 3.805022 1.102370 2.165138 3.666529 8 H 2.165541 1.102575 3.805791 3.394301 2.561278 9 C 2.890607 2.521502 1.490282 2.495837 3.102249 10 H 3.836994 3.298066 2.152225 3.392598 3.275641 11 H 3.466308 3.255685 2.119969 2.979735 4.198410 12 C 2.497666 1.491028 2.520372 2.892708 2.726808 13 H 3.390277 2.151748 3.287901 3.831238 2.713832 14 H 2.990695 2.121442 3.264331 3.481399 3.794378 15 C 2.890881 2.833822 3.766038 3.393688 1.489332 16 C 3.402623 3.770567 2.828277 2.892883 2.329866 17 O 3.464787 3.377051 4.837475 4.262909 2.503556 18 O 4.275936 4.843408 3.370667 3.470803 3.538401 19 O 3.315674 3.719776 3.711910 3.309720 2.360322 20 H 3.375571 2.398601 3.621014 3.895990 1.092625 21 H 3.894704 3.611999 2.400148 3.378366 2.235151 22 H 1.100662 2.171763 3.394869 2.171792 3.374005 23 H 2.171708 3.394889 2.172119 1.100639 3.861381 6 7 8 9 10 6 C 0.000000 7 H 2.560258 0.000000 8 H 3.665957 4.888061 0.000000 9 C 2.729353 2.211583 3.512895 0.000000 10 H 2.729241 2.494237 4.180050 1.122360 0.000000 11 H 3.798156 2.601089 4.213077 1.126197 1.800993 12 C 3.090360 3.511257 2.211331 1.522956 2.178644 13 H 3.245260 4.167191 2.497506 2.178565 2.289356 14 H 4.190299 4.222606 2.594631 2.169887 2.896144 15 C 2.329520 4.455558 2.966260 4.322621 4.656198 16 C 1.489059 2.952063 4.465671 3.895584 4.046476 17 O 3.538057 5.597128 3.122647 5.309395 5.712185 18 O 2.503417 3.104830 5.608844 4.621544 4.721924 19 O 2.359961 4.104799 4.121430 4.678183 4.989416 20 H 2.234334 4.406738 2.487621 3.359648 3.361789 21 H 1.093097 2.491446 4.399126 2.664438 2.235844 22 H 3.865820 4.305906 2.505888 3.986667 4.935184 23 H 3.377198 2.506120 4.306158 3.475212 4.311264 11 12 13 14 15 11 H 0.000000 12 C 2.169892 0.000000 13 H 2.905462 1.122454 0.000000 14 H 2.258978 1.126063 1.800877 0.000000 15 C 5.350554 3.898035 4.040277 4.847931 0.000000 16 C 4.843883 4.315893 4.631683 5.350976 2.279157 17 O 6.292091 4.628092 4.725272 5.441784 1.220562 18 O 5.434754 5.301749 5.685023 6.293805 3.406937 19 O 5.650942 4.677599 4.975599 5.656492 1.408922 20 H 4.430395 2.667216 2.228402 3.664690 2.250271 21 H 3.669424 3.338238 3.319087 4.410744 3.349496 22 H 4.496236 3.476985 4.310116 3.830186 3.081164 23 H 3.819742 3.989181 4.928795 4.514121 3.892998 16 17 18 19 20 16 C 0.000000 17 O 3.406922 0.000000 18 O 1.220585 4.439085 0.000000 19 O 1.408980 2.234767 2.234859 0.000000 20 H 3.347824 2.931706 4.534428 3.343128 0.000000 21 H 2.250493 4.536495 2.931228 3.344419 2.698073 22 H 3.908498 3.311095 4.715228 3.461979 4.050453 23 H 3.082826 4.692977 3.320154 3.449907 4.815726 21 22 23 21 H 0.000000 22 H 4.817653 0.000000 23 H 4.056944 2.508532 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 -0.847969 0.707006 1.432455 2 6 0 -1.306178 1.358837 0.290365 3 6 0 -1.300818 -1.355017 0.304151 4 6 0 -0.843726 -0.690230 1.439129 5 6 0 0.278557 0.704677 -1.026770 6 6 0 0.276137 -0.703635 -1.025775 7 1 0 -1.146462 -2.441828 0.202973 8 1 0 -1.160164 2.446162 0.180482 9 6 0 -2.402957 -0.766560 -0.508221 10 1 0 -2.361388 -1.160216 -1.558459 11 1 0 -3.375177 -1.128873 -0.070230 12 6 0 -2.400847 0.756321 -0.523171 13 1 0 -2.344096 1.128969 -1.580439 14 1 0 -3.377698 1.129825 -0.105710 15 6 0 1.468289 1.138176 -0.242726 16 6 0 1.465575 -1.140978 -0.243942 17 8 0 1.951740 2.217399 0.059471 18 8 0 1.947072 -2.221682 0.056170 19 8 0 2.154822 -0.002431 0.218520 20 1 0 -0.137958 1.349256 -1.804500 21 1 0 -0.146674 -1.348800 -1.800278 22 1 0 -0.352563 1.268066 2.239450 23 1 0 -0.343275 -1.240425 2.250450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579518 0.8581263 0.6509829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6344548309 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515013753491E-01 A.U. after 13 cycles Convg = 0.6526D-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 -0.000124416 -0.000112088 0.000297083 2 6 0.000514155 -0.000287367 -0.000402879 3 6 0.000118081 0.000508334 -0.000202992 4 6 -0.000166870 -0.000041380 0.000328430 5 6 -0.000175202 0.000260720 0.000002815 6 6 -0.000052665 0.000133023 -0.000224593 7 1 0.000049882 0.000040388 -0.000003934 8 1 -0.000025584 0.000127779 0.000016304 9 6 0.000077055 -0.000133072 -0.000029495 10 1 -0.000054653 -0.000020793 -0.000002000 11 1 0.000001306 0.000014587 -0.000037209 12 6 -0.000197611 -0.000131443 0.000149830 13 1 0.000038356 0.000008769 -0.000003167 14 1 -0.000032739 -0.000004854 0.000032488 15 6 -0.000052382 -0.000082392 0.000012973 16 6 -0.000012508 0.000021270 0.000099807 17 8 0.000000412 0.000001279 -0.000011186 18 8 0.000010170 -0.000013676 -0.000009730 19 8 -0.000019232 -0.000014332 -0.000002495 20 1 0.000113777 -0.000173238 -0.000121535 21 1 -0.000024221 -0.000121542 0.000079431 22 1 0.000002873 0.000007402 0.000021912 23 1 0.000012017 0.000012627 0.000010140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514155 RMS 0.000146517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000410409 RMS 0.000060656 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 21 23 24 25 26 27 28 29 31 32 33 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 --- -0.04855 0.00083 0.00258 0.00627 0.00715 Eigenvalues --- 0.00753 0.00976 0.01072 0.01248 0.01317 Eigenvalues --- 0.01572 0.01692 0.02007 0.02153 0.02240 Eigenvalues --- 0.02560 0.02730 0.03007 0.03187 0.03270 Eigenvalues --- 0.03370 0.03700 0.04437 0.05259 0.05539 Eigenvalues --- 0.05896 0.06048 0.06601 0.06672 0.06730 Eigenvalues --- 0.07253 0.09208 0.10082 0.10149 0.10670 Eigenvalues --- 0.12570 0.14537 0.15754 0.16748 0.22520 Eigenvalues --- 0.24011 0.25085 0.25904 0.26522 0.29198 Eigenvalues --- 0.30284 0.31050 0.32293 0.32374 0.33889 Eigenvalues --- 0.35101 0.36239 0.36667 0.36993 0.37686 Eigenvalues --- 0.40674 0.41133 0.47078 0.51245 0.57901 Eigenvalues --- 0.70567 1.18795 1.19538 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R7 1 -0.44466 -0.42268 -0.24635 -0.21557 -0.18908 R12 D64 D84 D56 D67 1 -0.16439 0.15606 -0.14743 0.14113 -0.13599 RFO step: Lambda0=2.711889680D-07 Lambda=-7.09487794D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00557277 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63155 0.00037 0.00000 0.00094 0.00094 2.63249 R2 2.64044 0.00020 0.00000 -0.00003 -0.00002 2.64041 R3 2.07995 0.00001 0.00000 -0.00006 -0.00006 2.07989 R4 4.08555 0.00011 0.00000 0.00071 0.00070 4.08625 R5 2.08356 -0.00015 0.00000 -0.00039 -0.00039 2.08318 R6 2.81764 -0.00025 0.00000 -0.00091 -0.00092 2.81672 R7 4.53270 0.00007 0.00000 0.00124 0.00124 4.53394 R8 2.63144 0.00041 0.00000 0.00103 0.00103 2.63247 R9 4.08801 0.00006 0.00000 -0.00172 -0.00173 4.08629 R10 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08316 R11 2.81622 0.00013 0.00000 0.00047 0.00047 2.81669 R12 4.53562 0.00000 0.00000 -0.00171 -0.00171 4.53391 R13 2.07991 0.00001 0.00000 -0.00002 -0.00002 2.07989 R14 2.66133 0.00007 0.00000 0.00036 0.00035 2.66168 R15 4.84011 0.00004 0.00000 -0.00090 -0.00090 4.83922 R16 2.81443 0.00005 0.00000 -0.00019 -0.00019 2.81424 R17 2.06476 0.00019 0.00000 0.00056 0.00057 2.06533 R18 4.83819 0.00007 0.00000 0.00104 0.00104 4.83923 R19 2.81391 0.00005 0.00000 0.00032 0.00032 2.81423 R20 2.06565 -0.00013 0.00000 -0.00030 -0.00030 2.06536 R21 2.12095 0.00000 0.00000 0.00013 0.00013 2.12108 R22 2.12820 -0.00001 0.00000 -0.00015 -0.00015 2.12805 R23 2.87797 0.00007 0.00000 0.00002 0.00002 2.87799 R24 2.12113 0.00000 0.00000 -0.00005 -0.00005 2.12108 R25 2.12795 -0.00002 0.00000 0.00010 0.00010 2.12805 R26 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R27 2.66248 0.00003 0.00000 0.00007 0.00007 2.66255 R28 2.30657 -0.00002 0.00000 -0.00003 -0.00003 2.30654 R29 2.66259 0.00005 0.00000 -0.00004 -0.00003 2.66255 A1 2.06348 -0.00003 0.00000 -0.00020 -0.00021 2.06327 A2 2.10693 0.00003 0.00000 0.00022 0.00022 2.10715 A3 2.10003 -0.00001 0.00000 0.00009 0.00010 2.10013 A4 1.68790 -0.00001 0.00000 0.00076 0.00077 1.68866 A5 2.09413 -0.00006 0.00000 -0.00022 -0.00022 2.09391 A6 2.09429 0.00003 0.00000 -0.00128 -0.00129 2.09300 A7 2.15815 0.00003 0.00000 0.00109 0.00109 2.15923 A8 1.65437 -0.00002 0.00000 0.00084 0.00084 1.65520 A9 2.02790 0.00003 0.00000 0.00117 0.00117 2.02908 A10 1.42265 -0.00001 0.00000 0.00164 0.00164 1.42430 A11 1.44993 -0.00002 0.00000 -0.00139 -0.00139 1.44854 A12 1.68912 0.00003 0.00000 -0.00050 -0.00050 1.68862 A13 2.09383 0.00004 0.00000 0.00011 0.00011 2.09394 A14 2.09273 -0.00008 0.00000 0.00029 0.00029 2.09301 A15 2.15983 0.00000 0.00000 -0.00064 -0.00065 2.15919 A16 1.65599 -0.00006 0.00000 -0.00074 -0.00075 1.65524 A17 2.02953 0.00005 0.00000 -0.00049 -0.00049 2.02904 A18 1.42503 0.00001 0.00000 -0.00082 -0.00082 1.42421 A19 1.44713 -0.00001 0.00000 0.00151 0.00151 1.44864 A20 2.06293 -0.00006 0.00000 0.00032 0.00032 2.06325 A21 2.09992 0.00004 0.00000 0.00021 0.00021 2.10014 A22 2.10763 0.00002 0.00000 -0.00047 -0.00047 2.10717 A23 1.87642 0.00005 0.00000 0.00115 0.00114 1.87756 A24 1.74849 0.00000 0.00000 -0.00279 -0.00279 1.74570 A25 2.31669 0.00001 0.00000 0.00117 0.00115 2.31784 A26 1.86719 0.00001 0.00000 0.00029 0.00029 1.86747 A27 2.20159 0.00002 0.00000 0.00012 0.00012 2.20171 A28 1.57348 0.00000 0.00000 -0.00510 -0.00509 1.56839 A29 1.28727 -0.00004 0.00000 0.00244 0.00244 1.28972 A30 2.10311 -0.00003 0.00000 0.00020 0.00019 2.10330 A31 1.87842 0.00001 0.00000 -0.00082 -0.00083 1.87759 A32 1.74270 -0.00002 0.00000 0.00309 0.00309 1.74580 A33 2.31884 0.00000 0.00000 -0.00095 -0.00097 2.31787 A34 1.86785 -0.00001 0.00000 -0.00038 -0.00037 1.86747 A35 2.20233 -0.00002 0.00000 -0.00062 -0.00062 2.20171 A36 1.56325 0.00002 0.00000 0.00529 0.00530 1.56855 A37 1.29160 -0.00001 0.00000 -0.00200 -0.00199 1.28961 A38 2.10324 0.00003 0.00000 0.00003 0.00002 2.10326 A39 1.92218 -0.00002 0.00000 -0.00089 -0.00088 1.92130 A40 1.87486 -0.00001 0.00000 0.00059 0.00059 1.87546 A41 1.98141 0.00006 0.00000 0.00061 0.00059 1.98200 A42 1.85778 0.00001 0.00000 -0.00006 -0.00006 1.85772 A43 1.91929 -0.00003 0.00000 -0.00039 -0.00038 1.91891 A44 1.90362 0.00000 0.00000 0.00013 0.00014 1.90376 A45 1.98202 0.00008 0.00000 -0.00002 -0.00005 1.98198 A46 1.92054 0.00000 0.00000 0.00077 0.00077 1.92131 A47 1.87609 -0.00004 0.00000 -0.00064 -0.00064 1.87546 A48 1.91909 -0.00005 0.00000 -0.00019 -0.00018 1.91891 A49 1.90375 0.00001 0.00000 0.00002 0.00002 1.90377 A50 1.85765 0.00001 0.00000 0.00006 0.00006 1.85771 A51 2.35197 0.00000 0.00000 0.00006 0.00006 2.35203 A52 1.90282 -0.00002 0.00000 -0.00010 -0.00010 1.90272 A53 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 A54 2.35216 0.00000 0.00000 -0.00013 -0.00013 2.35204 A55 1.90261 -0.00001 0.00000 0.00012 0.00012 1.90272 A56 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 A57 1.88426 0.00003 0.00000 0.00008 0.00008 1.88434 D1 -1.15037 0.00003 0.00000 0.00051 0.00052 -1.14985 D2 -2.95460 0.00003 0.00000 0.00100 0.00100 -2.95360 D3 0.58613 0.00001 0.00000 0.00169 0.00169 0.58782 D4 -1.20342 -0.00001 0.00000 0.00388 0.00389 -1.19953 D5 1.82089 0.00003 0.00000 0.00127 0.00128 1.82217 D6 0.01666 0.00003 0.00000 0.00176 0.00176 0.01841 D7 -2.72579 0.00000 0.00000 0.00245 0.00244 -2.72335 D8 1.76783 -0.00001 0.00000 0.00465 0.00465 1.77248 D9 -0.00243 0.00002 0.00000 0.00244 0.00244 0.00001 D10 2.96992 0.00001 0.00000 0.00280 0.00280 2.97272 D11 -2.97439 0.00002 0.00000 0.00167 0.00167 -2.97272 D12 -0.00204 0.00001 0.00000 0.00203 0.00203 -0.00001 D13 1.01061 0.00005 0.00000 -0.00670 -0.00670 1.00391 D14 -0.93685 0.00002 0.00000 -0.00623 -0.00623 -0.94308 D15 -1.10116 0.00003 0.00000 -0.00568 -0.00567 -1.10683 D16 -3.04862 0.00000 0.00000 -0.00521 -0.00520 -3.05382 D17 -0.55315 -0.00003 0.00000 -0.00909 -0.00909 -0.56224 D18 -2.71278 -0.00001 0.00000 -0.00942 -0.00941 -2.72219 D19 1.55432 0.00000 0.00000 -0.00953 -0.00953 1.54479 D20 1.20242 -0.00005 0.00000 -0.00794 -0.00794 1.19448 D21 -0.95721 -0.00003 0.00000 -0.00826 -0.00826 -0.96547 D22 -2.97330 -0.00002 0.00000 -0.00838 -0.00838 -2.98168 D23 2.97298 -0.00004 0.00000 -0.00814 -0.00815 2.96483 D24 0.81335 -0.00002 0.00000 -0.00847 -0.00847 0.80488 D25 -1.20274 -0.00001 0.00000 -0.00858 -0.00859 -1.21132 D26 1.62957 0.00000 0.00000 -0.00899 -0.00900 1.62058 D27 -0.53006 0.00001 0.00000 -0.00932 -0.00932 -0.53937 D28 -2.54614 0.00002 0.00000 -0.00943 -0.00944 -2.55558 D29 1.14986 -0.00003 0.00000 -0.00001 -0.00002 1.14984 D30 -1.82171 -0.00003 0.00000 -0.00045 -0.00045 -1.82216 D31 2.95210 0.00001 0.00000 0.00147 0.00147 2.95357 D32 -0.01947 0.00001 0.00000 0.00104 0.00104 -0.01842 D33 -0.58894 0.00005 0.00000 0.00110 0.00110 -0.58784 D34 2.72268 0.00005 0.00000 0.00067 0.00067 2.72335 D35 1.19665 -0.00003 0.00000 0.00299 0.00299 1.19963 D36 -1.77492 -0.00003 0.00000 0.00256 0.00256 -1.77237 D37 -0.99774 -0.00001 0.00000 -0.00637 -0.00637 -1.00411 D38 0.94870 -0.00003 0.00000 -0.00578 -0.00577 0.94293 D39 1.11295 -0.00010 0.00000 -0.00630 -0.00631 1.10664 D40 3.05939 -0.00012 0.00000 -0.00570 -0.00571 3.05368 D41 2.73141 -0.00003 0.00000 -0.00918 -0.00918 2.72222 D42 -1.53537 -0.00003 0.00000 -0.00939 -0.00939 -1.54476 D43 0.57070 -0.00001 0.00000 -0.00844 -0.00843 0.56227 D44 0.97374 -0.00001 0.00000 -0.00820 -0.00820 0.96553 D45 2.99015 -0.00001 0.00000 -0.00841 -0.00841 2.98174 D46 -1.18696 0.00001 0.00000 -0.00746 -0.00746 -1.19442 D47 -0.79541 0.00001 0.00000 -0.00942 -0.00942 -0.80483 D48 1.22100 0.00000 0.00000 -0.00962 -0.00962 1.21138 D49 -2.95611 0.00003 0.00000 -0.00867 -0.00867 -2.96478 D50 0.54882 0.00000 0.00000 -0.00943 -0.00943 0.53939 D51 2.56523 0.00000 0.00000 -0.00963 -0.00963 2.55560 D52 -1.61188 0.00002 0.00000 -0.00868 -0.00868 -1.62056 D53 -0.00753 -0.00002 0.00000 0.00764 0.00764 0.00010 D54 -0.01969 0.00001 0.00000 0.01155 0.01155 -0.00814 D55 -1.86730 0.00000 0.00000 0.00465 0.00465 -1.86265 D56 1.76571 -0.00002 0.00000 0.00664 0.00664 1.77235 D57 -0.00318 -0.00002 0.00000 0.01166 0.01166 0.00848 D58 -0.01534 0.00001 0.00000 0.01557 0.01557 0.00023 D59 -1.86294 0.00000 0.00000 0.00867 0.00867 -1.85427 D60 1.77007 -0.00002 0.00000 0.01066 0.01066 1.78072 D61 1.85764 0.00000 0.00000 0.00509 0.00509 1.86273 D62 1.84548 0.00003 0.00000 0.00900 0.00900 1.85448 D63 -0.00212 0.00002 0.00000 0.00210 0.00210 -0.00002 D64 -2.65230 0.00000 0.00000 0.00409 0.00409 -2.64821 D65 -1.77856 0.00001 0.00000 0.00639 0.00640 -1.77217 D66 -1.79072 0.00004 0.00000 0.01031 0.01031 -1.78041 D67 2.64486 0.00003 0.00000 0.00341 0.00341 2.64827 D68 -0.00532 0.00001 0.00000 0.00540 0.00540 0.00008 D69 -1.20116 0.00004 0.00000 -0.00139 -0.00140 -1.20256 D70 1.95071 0.00004 0.00000 -0.00149 -0.00150 1.94921 D71 3.12740 -0.00002 0.00000 -0.00162 -0.00161 3.12578 D72 -0.00392 -0.00002 0.00000 -0.00172 -0.00172 -0.00564 D73 -0.79494 0.00000 0.00000 -0.00248 -0.00248 -0.79742 D74 2.35693 0.00000 0.00000 -0.00257 -0.00258 2.35434 D75 0.44687 -0.00004 0.00000 -0.00281 -0.00281 0.44406 D76 -2.68445 -0.00004 0.00000 -0.00291 -0.00291 -2.68736 D77 1.20429 0.00000 0.00000 -0.00182 -0.00182 1.20247 D78 -1.94720 -0.00002 0.00000 -0.00206 -0.00205 -1.94925 D79 -3.12419 0.00000 0.00000 -0.00160 -0.00160 -3.12579 D80 0.00751 -0.00002 0.00000 -0.00183 -0.00184 0.00567 D81 0.80002 -0.00001 0.00000 -0.00271 -0.00271 0.79731 D82 -2.35147 -0.00002 0.00000 -0.00295 -0.00294 -2.35441 D83 -0.44049 0.00000 0.00000 -0.00366 -0.00366 -0.44415 D84 2.69121 -0.00002 0.00000 -0.00389 -0.00389 2.68732 D85 -0.01153 0.00000 0.00000 0.01152 0.01152 -0.00001 D86 2.14889 0.00001 0.00000 0.01237 0.01237 2.16125 D87 -2.10337 0.00000 0.00000 0.01234 0.01234 -2.09102 D88 -2.17381 0.00002 0.00000 0.01254 0.01255 -2.16126 D89 -0.01339 0.00003 0.00000 0.01339 0.01339 0.00000 D90 2.01754 0.00002 0.00000 0.01336 0.01337 2.03091 D91 2.07825 0.00002 0.00000 0.01275 0.01275 2.09101 D92 -2.04451 0.00003 0.00000 0.01360 0.01359 -2.03092 D93 -0.01358 0.00002 0.00000 0.01357 0.01357 -0.00001 D94 0.00863 0.00001 0.00000 0.00056 0.00056 0.00919 D95 -3.12483 0.00001 0.00000 0.00049 0.00048 -3.12435 D96 -0.00995 0.00000 0.00000 0.00075 0.00075 -0.00920 D97 3.12381 -0.00001 0.00000 0.00056 0.00057 3.12437 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.024701 0.001800 NO RMS Displacement 0.005573 0.001200 NO Predicted change in Energy=-3.430029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650251 -0.673174 1.278304 2 6 0 1.086291 -1.330906 0.130324 3 6 0 1.114536 1.383424 0.143318 4 6 0 0.664793 0.723980 1.284997 5 6 0 -0.504138 -0.655119 -1.169527 6 6 0 -0.489551 0.753290 -1.162698 7 1 0 0.974473 2.472437 0.045157 8 1 0 0.923599 -2.415792 0.021818 9 6 0 2.196214 0.780331 -0.686100 10 1 0 2.137743 1.168895 -1.737502 11 1 0 3.179877 1.136189 -0.269071 12 6 0 2.180374 -0.742536 -0.693401 13 1 0 2.113934 -1.119699 -1.748474 14 1 0 3.156379 -1.122771 -0.279911 15 6 0 -1.688291 -1.082110 -0.373746 16 6 0 -1.664701 1.196977 -0.362721 17 8 0 -2.178120 -2.158525 -0.071776 18 8 0 -2.132164 2.280326 -0.050280 19 8 0 -2.358517 0.062216 0.102157 20 1 0 -0.101078 -1.300228 -1.954297 21 1 0 -0.073194 1.397500 -1.941258 22 1 0 0.157673 -1.227749 2.091448 23 1 0 0.183779 1.280879 2.103456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394441 2.714508 0.000000 4 C 1.397245 2.394470 1.393042 0.000000 5 C 2.706440 2.162352 2.915360 3.048442 0.000000 6 C 3.048350 2.915314 2.162369 2.706396 1.408500 7 H 3.394207 3.805939 1.102362 2.165689 3.666517 8 H 2.165686 1.102370 3.805951 3.394226 2.560802 9 C 2.891637 2.521071 1.490530 2.496727 3.096146 10 H 3.834180 3.292921 2.151850 3.391612 3.260239 11 H 3.473784 3.260242 2.120571 2.985078 4.194231 12 C 2.496740 1.490544 2.521074 2.891663 2.727809 13 H 3.391628 2.151869 3.292916 3.834203 2.721272 14 H 2.985105 2.120584 3.260254 3.473820 3.795985 15 C 2.892278 2.830952 3.768561 3.398586 1.489230 16 C 3.398445 3.768454 2.831076 2.892273 2.329828 17 O 3.468236 3.373748 4.840790 4.269873 2.503498 18 O 4.269676 4.840669 3.373867 3.468162 3.538364 19 O 3.313125 3.715950 3.716097 3.313222 2.360184 20 H 3.377484 2.399256 3.616585 3.895767 1.092926 21 H 3.895721 3.616636 2.399241 3.377422 2.234843 22 H 1.100631 2.172321 3.395441 2.171814 3.376367 23 H 2.171818 3.395468 2.172318 1.100630 3.864419 6 7 8 9 10 6 C 0.000000 7 H 2.560810 0.000000 8 H 3.666490 4.888550 0.000000 9 C 2.727858 2.211472 3.512250 0.000000 10 H 2.721360 2.496055 4.173648 1.122429 0.000000 11 H 3.796035 2.597711 4.218054 1.126117 1.800945 12 C 3.096164 3.512224 2.211517 1.522967 2.178424 13 H 3.260269 4.173598 2.496135 2.178422 2.288744 14 H 4.194249 4.218045 2.597740 2.169955 2.900676 15 C 2.329832 4.461008 2.959248 4.319216 4.643855 16 C 1.489228 2.959459 4.460860 3.896772 4.043438 17 O 3.538367 5.603421 3.113777 5.305569 5.698512 18 O 2.503496 3.114035 5.603251 4.624836 4.723781 19 O 2.360185 4.113542 4.113304 4.677885 4.982513 20 H 2.234832 4.403138 2.489875 3.348821 3.340043 21 H 1.092940 2.489767 4.403233 2.665808 2.232044 22 H 3.864307 4.306488 2.506284 3.987832 4.932082 23 H 3.376312 2.506312 4.306499 3.475926 4.310855 11 12 13 14 15 11 H 0.000000 12 C 2.169947 0.000000 13 H 2.900672 1.122428 0.000000 14 H 2.259108 1.126117 1.800938 0.000000 15 C 5.350782 3.896673 4.043292 4.845749 0.000000 16 C 4.845864 4.319220 4.643854 5.350785 2.279236 17 O 6.293027 4.624707 4.723580 5.438105 1.220568 18 O 5.438262 5.305590 5.698543 6.293051 3.406997 19 O 5.653762 4.677827 4.982427 5.653693 1.408960 20 H 4.420495 2.665690 2.231868 3.666891 2.250547 21 H 3.667010 3.348950 3.340207 4.420631 3.348746 22 H 4.504882 3.475937 4.310874 3.824474 3.083175 23 H 3.824450 3.987858 4.932103 4.504922 3.901909 16 17 18 19 20 16 C 0.000000 17 O 3.406999 0.000000 18 O 1.220568 4.439141 0.000000 19 O 1.408962 2.234835 2.234834 0.000000 20 H 3.348740 2.931665 4.535522 3.343843 0.000000 21 H 2.250530 4.535525 2.931645 3.343835 2.697903 22 H 3.901703 3.316897 4.704991 3.457238 4.054658 23 H 3.083171 4.705284 3.316786 3.457398 4.817532 21 22 23 21 H 0.000000 22 H 4.817463 0.000000 23 H 4.054546 2.508792 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 -0.846110 0.698503 1.436099 2 6 0 -1.303382 1.357251 0.296997 3 6 0 -1.303553 -1.357257 0.296825 4 6 0 -0.846201 -0.698743 1.436015 5 6 0 0.277334 0.704263 -1.026147 6 6 0 0.277315 -0.704237 -1.026150 7 1 0 -1.153555 -2.444274 0.191483 8 1 0 -1.153239 2.444275 0.191854 9 6 0 -2.401783 -0.761368 -0.515879 10 1 0 -2.352631 -1.144201 -1.569857 11 1 0 -3.376379 -1.129400 -0.088263 12 6 0 -2.401695 0.761599 -0.515793 13 1 0 -2.352493 1.144543 -1.569728 14 1 0 -3.376247 1.129708 -0.088145 15 6 0 1.467010 1.139614 -0.243237 16 6 0 1.466994 -1.139622 -0.243269 17 8 0 1.949529 2.219560 0.057893 18 8 0 1.949487 -2.219581 0.057854 19 8 0 2.154934 -0.000014 0.218474 20 1 0 -0.142236 1.348968 -1.802551 21 1 0 -0.142217 -1.348935 -1.802601 22 1 0 -0.349009 1.254191 2.245722 23 1 0 -0.349168 -1.254601 2.245562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578027 0.8580832 0.6509442 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6211424690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515048009793E-01 A.U. after 13 cycles Convg = 0.6297D-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 -0.000003173 0.000007242 0.000005039 2 6 0.000006182 0.000000792 -0.000007935 3 6 0.000004131 0.000006566 -0.000014555 4 6 -0.000008722 -0.000017436 0.000009326 5 6 0.000005911 0.000005275 0.000011353 6 6 0.000005951 0.000002034 -0.000006716 7 1 -0.000002539 0.000003071 0.000001720 8 1 0.000000407 0.000003508 -0.000001031 9 6 0.000001589 -0.000003400 -0.000002368 10 1 -0.000000196 -0.000001193 -0.000000208 11 1 0.000000118 0.000001175 -0.000000976 12 6 -0.000005354 -0.000002100 0.000004768 13 1 -0.000000502 0.000000353 0.000000108 14 1 -0.000000127 -0.000000365 -0.000000282 15 6 -0.000000553 0.000001999 -0.000004622 16 6 0.000001654 -0.000001809 0.000003856 17 8 0.000000752 0.000000140 0.000000599 18 8 -0.000000610 0.000000097 -0.000000998 19 8 -0.000000536 0.000000355 0.000000938 20 1 -0.000002089 -0.000000502 -0.000003302 21 1 -0.000002382 -0.000005732 0.000002760 22 1 0.000000070 0.000000374 0.000000992 23 1 0.000000020 -0.000000444 0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017436 RMS 0.000004557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016255 RMS 0.000001891 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 21 23 25 26 27 28 29 31 32 33 34 35 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 --- -0.04903 0.00090 0.00271 0.00622 0.00704 Eigenvalues --- 0.00756 0.00983 0.01079 0.01250 0.01312 Eigenvalues --- 0.01576 0.01695 0.01988 0.02149 0.02242 Eigenvalues --- 0.02560 0.02725 0.03006 0.03178 0.03271 Eigenvalues --- 0.03368 0.03699 0.04417 0.05278 0.05542 Eigenvalues --- 0.05903 0.06048 0.06613 0.06672 0.06737 Eigenvalues --- 0.07237 0.09209 0.10090 0.10151 0.10685 Eigenvalues --- 0.12573 0.14539 0.15758 0.16753 0.22545 Eigenvalues --- 0.24021 0.25098 0.25906 0.26531 0.29246 Eigenvalues --- 0.30301 0.31069 0.32293 0.32374 0.33931 Eigenvalues --- 0.35134 0.36247 0.36670 0.36998 0.37707 Eigenvalues --- 0.40728 0.41135 0.47213 0.51321 0.57936 Eigenvalues --- 0.70630 1.18795 1.19538 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R7 1 0.44627 0.42436 0.25071 0.21694 0.19508 R12 D64 D84 D56 D83 1 0.16763 -0.15521 0.14576 -0.13973 0.13379 RFO step: Lambda0=6.992454914D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00001 0.00000 0.00000 0.00000 2.63249 R2 2.64041 -0.00001 0.00000 -0.00001 -0.00001 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08625 0.00000 0.00000 0.00009 0.00009 4.08635 R5 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R6 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81669 R7 4.53394 0.00000 0.00000 0.00006 0.00006 4.53399 R8 2.63247 0.00002 0.00000 0.00004 0.00004 2.63250 R9 4.08629 0.00000 0.00000 0.00000 0.00000 4.08628 R10 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R11 2.81669 0.00000 0.00000 0.00000 0.00000 2.81669 R12 4.53391 0.00000 0.00000 0.00008 0.00008 4.53398 R13 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R14 2.66168 -0.00001 0.00000 -0.00002 -0.00002 2.66166 R15 4.83922 0.00000 0.00000 0.00008 0.00008 4.83929 R16 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81423 R17 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R18 4.83923 0.00000 0.00000 -0.00001 -0.00001 4.83922 R19 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R20 2.06536 0.00000 0.00000 -0.00003 -0.00003 2.06533 R21 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R22 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R25 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R28 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R29 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68866 0.00000 0.00000 -0.00006 -0.00006 1.68860 A5 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A6 2.09300 0.00000 0.00000 0.00004 0.00004 2.09304 A7 2.15923 0.00000 0.00000 -0.00007 -0.00007 2.15916 A8 1.65520 0.00000 0.00000 -0.00001 -0.00001 1.65519 A9 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A10 1.42430 0.00000 0.00000 -0.00004 -0.00004 1.42426 A11 1.44854 0.00000 0.00000 0.00003 0.00003 1.44857 A12 1.68862 0.00000 0.00000 0.00001 0.00001 1.68862 A13 2.09394 0.00000 0.00000 -0.00004 -0.00004 2.09390 A14 2.09301 0.00000 0.00000 0.00001 0.00001 2.09302 A15 2.15919 0.00000 0.00000 0.00000 0.00000 2.15919 A16 1.65524 0.00000 0.00000 -0.00003 -0.00003 1.65521 A17 2.02904 0.00000 0.00000 0.00005 0.00005 2.02908 A18 1.42421 0.00000 0.00000 0.00006 0.00006 1.42427 A19 1.44864 0.00000 0.00000 -0.00006 -0.00006 1.44858 A20 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A21 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A22 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A23 1.87756 0.00000 0.00000 0.00002 0.00002 1.87757 A24 1.74570 0.00000 0.00000 0.00003 0.00003 1.74573 A25 2.31784 0.00000 0.00000 0.00001 0.00001 2.31785 A26 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A27 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A28 1.56839 0.00000 0.00000 0.00007 0.00007 1.56846 A29 1.28972 0.00000 0.00000 -0.00005 -0.00005 1.28967 A30 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A31 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A32 1.74580 0.00000 0.00000 -0.00008 -0.00008 1.74572 A33 2.31787 0.00000 0.00000 -0.00002 -0.00002 2.31785 A34 1.86747 0.00000 0.00000 -0.00001 -0.00001 1.86747 A35 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A36 1.56855 0.00000 0.00000 -0.00012 -0.00012 1.56843 A37 1.28961 0.00000 0.00000 0.00010 0.00010 1.28971 A38 2.10326 0.00000 0.00000 0.00004 0.00004 2.10330 A39 1.92130 0.00000 0.00000 0.00001 0.00001 1.92131 A40 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A41 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A42 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A43 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A44 1.90376 0.00000 0.00000 0.00002 0.00002 1.90378 A45 1.98198 0.00000 0.00000 0.00002 0.00002 1.98200 A46 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A47 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A48 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91889 A49 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A50 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A51 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A52 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A53 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A54 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A55 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A56 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A57 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 D1 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D2 -2.95360 0.00000 0.00000 0.00003 0.00003 -2.95357 D3 0.58782 0.00000 0.00000 -0.00006 -0.00006 0.58776 D4 -1.19953 0.00000 0.00000 -0.00008 -0.00008 -1.19961 D5 1.82217 0.00000 0.00000 -0.00001 -0.00001 1.82216 D6 0.01841 0.00000 0.00000 0.00003 0.00003 0.01845 D7 -2.72335 0.00000 0.00000 -0.00005 -0.00005 -2.72340 D8 1.77248 0.00000 0.00000 -0.00007 -0.00007 1.77241 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.97272 0.00000 0.00000 0.00002 0.00002 2.97273 D11 -2.97272 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 1.00391 0.00000 0.00000 0.00014 0.00014 1.00405 D14 -0.94308 0.00000 0.00000 0.00011 0.00011 -0.94297 D15 -1.10683 0.00000 0.00000 0.00011 0.00011 -1.10672 D16 -3.05382 0.00000 0.00000 0.00009 0.00009 -3.05373 D17 -0.56224 0.00000 0.00000 0.00008 0.00008 -0.56216 D18 -2.72219 0.00000 0.00000 0.00010 0.00010 -2.72209 D19 1.54479 0.00000 0.00000 0.00010 0.00010 1.54489 D20 1.19448 0.00000 0.00000 0.00000 0.00000 1.19448 D21 -0.96547 0.00000 0.00000 0.00002 0.00002 -0.96545 D22 -2.98168 0.00000 0.00000 0.00002 0.00002 -2.98165 D23 2.96483 0.00000 0.00000 -0.00001 -0.00001 2.96482 D24 0.80488 0.00000 0.00000 0.00001 0.00001 0.80489 D25 -1.21132 0.00000 0.00000 0.00002 0.00002 -1.21131 D26 1.62058 0.00000 0.00000 0.00002 0.00002 1.62059 D27 -0.53937 0.00000 0.00000 0.00004 0.00004 -0.53934 D28 -2.55558 0.00000 0.00000 0.00004 0.00004 -2.55554 D29 1.14984 0.00000 0.00000 0.00002 0.00002 1.14987 D30 -1.82216 0.00000 0.00000 0.00001 0.00001 -1.82215 D31 2.95357 0.00000 0.00000 0.00001 0.00001 2.95359 D32 -0.01842 0.00000 0.00000 -0.00001 -0.00001 -0.01843 D33 -0.58784 0.00000 0.00000 0.00005 0.00005 -0.58779 D34 2.72335 0.00000 0.00000 0.00003 0.00003 2.72338 D35 1.19963 0.00000 0.00000 -0.00004 -0.00004 1.19960 D36 -1.77237 0.00000 0.00000 -0.00006 -0.00006 -1.77242 D37 -1.00411 0.00000 0.00000 0.00011 0.00011 -1.00400 D38 0.94293 0.00000 0.00000 0.00007 0.00007 0.94300 D39 1.10664 0.00000 0.00000 0.00012 0.00012 1.10676 D40 3.05368 0.00000 0.00000 0.00007 0.00007 3.05375 D41 2.72222 0.00000 0.00000 -0.00004 -0.00004 2.72218 D42 -1.54476 0.00000 0.00000 -0.00005 -0.00005 -1.54481 D43 0.56227 0.00000 0.00000 -0.00002 -0.00002 0.56225 D44 0.96553 0.00000 0.00000 -0.00004 -0.00004 0.96550 D45 2.98174 0.00000 0.00000 -0.00004 -0.00004 2.98170 D46 -1.19442 0.00000 0.00000 -0.00002 -0.00002 -1.19444 D47 -0.80483 0.00000 0.00000 -0.00003 -0.00003 -0.80486 D48 1.21138 0.00000 0.00000 -0.00003 -0.00003 1.21135 D49 -2.96478 0.00000 0.00000 -0.00001 -0.00001 -2.96479 D50 0.53939 0.00000 0.00000 0.00000 0.00000 0.53939 D51 2.55560 0.00000 0.00000 -0.00001 -0.00001 2.55559 D52 -1.62056 0.00000 0.00000 0.00002 0.00002 -1.62054 D53 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D54 -0.00814 0.00000 0.00000 -0.00022 -0.00022 -0.00836 D55 -1.86265 0.00000 0.00000 -0.00003 -0.00003 -1.86268 D56 1.77235 0.00000 0.00000 -0.00008 -0.00008 1.77227 D57 0.00848 0.00000 0.00000 -0.00020 -0.00020 0.00827 D58 0.00023 0.00000 0.00000 -0.00029 -0.00029 -0.00006 D59 -1.85427 0.00000 0.00000 -0.00010 -0.00010 -1.85437 D60 1.78072 0.00000 0.00000 -0.00016 -0.00016 1.78057 D61 1.86273 0.00000 0.00000 -0.00009 -0.00009 1.86264 D62 1.85448 0.00000 0.00000 -0.00018 -0.00018 1.85430 D63 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D64 -2.64821 0.00000 0.00000 -0.00004 -0.00004 -2.64825 D65 -1.77217 0.00000 0.00000 -0.00012 -0.00012 -1.77228 D66 -1.78041 0.00000 0.00000 -0.00021 -0.00021 -1.78062 D67 2.64827 0.00000 0.00000 -0.00002 -0.00002 2.64825 D68 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D69 -1.20256 0.00000 0.00000 0.00005 0.00005 -1.20251 D70 1.94921 0.00000 0.00000 0.00002 0.00002 1.94923 D71 3.12578 0.00000 0.00000 0.00002 0.00002 3.12580 D72 -0.00564 0.00000 0.00000 -0.00001 -0.00001 -0.00565 D73 -0.79742 0.00000 0.00000 0.00006 0.00006 -0.79736 D74 2.35434 0.00000 0.00000 0.00003 0.00003 2.35437 D75 0.44406 0.00000 0.00000 0.00004 0.00004 0.44410 D76 -2.68736 0.00000 0.00000 0.00001 0.00001 -2.68735 D77 1.20247 0.00000 0.00000 0.00007 0.00007 1.20255 D78 -1.94925 0.00000 0.00000 0.00004 0.00004 -1.94920 D79 -3.12579 0.00000 0.00000 0.00002 0.00002 -3.12577 D80 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D81 0.79731 0.00000 0.00000 0.00009 0.00009 0.79741 D82 -2.35441 0.00000 0.00000 0.00006 0.00006 -2.35435 D83 -0.44415 0.00000 0.00000 0.00006 0.00006 -0.44409 D84 2.68732 0.00000 0.00000 0.00003 0.00003 2.68734 D85 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D86 2.16125 0.00000 0.00000 -0.00006 -0.00006 2.16119 D87 -2.09102 0.00000 0.00000 -0.00007 -0.00007 -2.09109 D88 -2.16126 0.00000 0.00000 -0.00004 -0.00004 -2.16130 D89 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D90 2.03091 0.00000 0.00000 -0.00006 -0.00006 2.03085 D91 2.09101 0.00000 0.00000 -0.00003 -0.00003 2.09098 D92 -2.03092 0.00000 0.00000 -0.00005 -0.00005 -2.03096 D93 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D94 0.00919 0.00000 0.00000 0.00001 0.00001 0.00920 D95 -3.12435 0.00000 0.00000 -0.00002 -0.00002 -3.12437 D96 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00920 D97 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12435 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.879127D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,22) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.393 -DE/DX = 0.0 ! ! R9 R(3,6) 2.1624 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R12 R(3,21) 2.3992 -DE/DX = 0.0 ! ! R13 R(4,23) 1.1006 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R15 R(5,8) 2.5608 -DE/DX = 0.0 ! ! R16 R(5,15) 1.4892 -DE/DX = 0.0 ! ! R17 R(5,20) 1.0929 -DE/DX = 0.0 ! ! R18 R(6,7) 2.5608 -DE/DX = 0.0 ! ! R19 R(6,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(6,21) 1.0929 -DE/DX = 0.0 ! ! R21 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R22 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R23 R(9,12) 1.523 -DE/DX = 0.0 ! ! R24 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R25 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R26 R(15,17) 1.2206 -DE/DX = 0.0 ! ! R27 R(15,19) 1.409 -DE/DX = 0.0 ! ! R28 R(16,18) 1.2206 -DE/DX = 0.0 ! ! R29 R(16,19) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2168 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.7309 -DE/DX = 0.0 ! ! A3 A(4,1,22) 120.3284 -DE/DX = 0.0 ! ! A4 A(1,2,5) 96.7532 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9723 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.9201 -DE/DX = 0.0 ! ! A7 A(1,2,20) 123.715 -DE/DX = 0.0 ! ! A8 A(5,2,12) 94.8362 -DE/DX = 0.0 ! ! A9 A(8,2,12) 116.2576 -DE/DX = 0.0 ! ! A10 A(8,2,20) 81.6062 -DE/DX = 0.0 ! ! A11 A(12,2,20) 82.9952 -DE/DX = 0.0 ! ! A12 A(4,3,6) 96.7506 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.9742 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.9208 -DE/DX = 0.0 ! ! A15 A(4,3,21) 123.7124 -DE/DX = 0.0 ! ! A16 A(6,3,9) 94.8382 -DE/DX = 0.0 ! ! A17 A(7,3,9) 116.2553 -DE/DX = 0.0 ! ! A18 A(7,3,21) 81.6012 -DE/DX = 0.0 ! ! A19 A(9,3,21) 83.0011 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.2154 -DE/DX = 0.0 ! ! A21 A(1,4,23) 120.3289 -DE/DX = 0.0 ! ! A22 A(3,4,23) 120.7317 -DE/DX = 0.0 ! ! A23 A(2,5,6) 107.5761 -DE/DX = 0.0 ! ! A24 A(2,5,15) 100.0211 -DE/DX = 0.0 ! ! A25 A(6,5,8) 132.8025 -DE/DX = 0.0 ! ! A26 A(6,5,15) 106.9984 -DE/DX = 0.0 ! ! A27 A(6,5,20) 126.1487 -DE/DX = 0.0 ! ! A28 A(8,5,15) 89.862 -DE/DX = 0.0 ! ! A29 A(8,5,20) 73.8953 -DE/DX = 0.0 ! ! A30 A(15,5,20) 120.5104 -DE/DX = 0.0 ! ! A31 A(3,6,5) 107.5778 -DE/DX = 0.0 ! ! A32 A(3,6,16) 100.0268 -DE/DX = 0.0 ! ! A33 A(5,6,7) 132.8041 -DE/DX = 0.0 ! ! A34 A(5,6,16) 106.9983 -DE/DX = 0.0 ! ! A35 A(5,6,21) 126.1486 -DE/DX = 0.0 ! ! A36 A(7,6,16) 89.8712 -DE/DX = 0.0 ! ! A37 A(7,6,21) 73.8891 -DE/DX = 0.0 ! ! A38 A(16,6,21) 120.508 -DE/DX = 0.0 ! ! A39 A(3,9,10) 110.0824 -DE/DX = 0.0 ! ! A40 A(3,9,11) 107.4557 -DE/DX = 0.0 ! ! A41 A(3,9,12) 113.56 -DE/DX = 0.0 ! ! A42 A(10,9,11) 106.4393 -DE/DX = 0.0 ! ! A43 A(10,9,12) 109.9455 -DE/DX = 0.0 ! ! A44 A(11,9,12) 109.0773 -DE/DX = 0.0 ! ! A45 A(2,12,9) 113.559 -DE/DX = 0.0 ! ! A46 A(2,12,13) 110.0831 -DE/DX = 0.0 ! ! A47 A(2,12,14) 107.4559 -DE/DX = 0.0 ! ! A48 A(9,12,13) 109.9454 -DE/DX = 0.0 ! ! A49 A(9,12,14) 109.078 -DE/DX = 0.0 ! ! A50 A(13,12,14) 106.4389 -DE/DX = 0.0 ! ! A51 A(5,15,17) 134.7616 -DE/DX = 0.0 ! ! A52 A(5,15,19) 109.0178 -DE/DX = 0.0 ! ! A53 A(17,15,19) 116.2183 -DE/DX = 0.0 ! ! A54 A(6,16,18) 134.7617 -DE/DX = 0.0 ! ! A55 A(6,16,19) 109.018 -DE/DX = 0.0 ! ! A56 A(18,16,19) 116.2182 -DE/DX = 0.0 ! ! A57 A(15,19,16) 107.9646 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.8814 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -169.229 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 33.6796 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) -68.7282 -DE/DX = 0.0 ! ! D5 D(22,1,2,5) 104.4026 -DE/DX = 0.0 ! ! D6 D(22,1,2,8) 1.055 -DE/DX = 0.0 ! ! D7 D(22,1,2,12) -156.0364 -DE/DX = 0.0 ! ! D8 D(22,1,2,20) 101.5558 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,4,23) 170.324 -DE/DX = 0.0 ! ! D11 D(22,1,4,3) -170.3241 -DE/DX = 0.0 ! ! D12 D(22,1,4,23) -0.0005 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 57.52 -DE/DX = 0.0 ! ! D14 D(1,2,5,15) -54.0345 -DE/DX = 0.0 ! ! D15 D(12,2,5,6) -63.4166 -DE/DX = 0.0 ! ! D16 D(12,2,5,15) -174.9711 -DE/DX = 0.0 ! ! D17 D(1,2,12,9) -32.214 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -155.97 -DE/DX = 0.0 ! ! D19 D(1,2,12,14) 88.5099 -DE/DX = 0.0 ! ! D20 D(5,2,12,9) 68.4385 -DE/DX = 0.0 ! ! D21 D(5,2,12,13) -55.3175 -DE/DX = 0.0 ! ! D22 D(5,2,12,14) -170.8375 -DE/DX = 0.0 ! ! D23 D(8,2,12,9) 169.8723 -DE/DX = 0.0 ! ! D24 D(8,2,12,13) 46.1163 -DE/DX = 0.0 ! ! D25 D(8,2,12,14) -69.4037 -DE/DX = 0.0 ! ! D26 D(20,2,12,9) 92.8521 -DE/DX = 0.0 ! ! D27 D(20,2,12,13) -30.9039 -DE/DX = 0.0 ! ! D28 D(20,2,12,14) -146.4239 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 65.8812 -DE/DX = 0.0 ! ! D30 D(6,3,4,23) -104.4018 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 169.2274 -DE/DX = 0.0 ! ! D32 D(7,3,4,23) -1.0556 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -33.6808 -DE/DX = 0.0 ! ! D34 D(9,3,4,23) 156.0362 -DE/DX = 0.0 ! ! D35 D(21,3,4,1) 68.7339 -DE/DX = 0.0 ! ! D36 D(21,3,4,23) -101.5491 -DE/DX = 0.0 ! ! D37 D(4,3,6,5) -57.5314 -DE/DX = 0.0 ! ! D38 D(4,3,6,16) 54.0259 -DE/DX = 0.0 ! ! D39 D(9,3,6,5) 63.4059 -DE/DX = 0.0 ! ! D40 D(9,3,6,16) 174.9632 -DE/DX = 0.0 ! ! D41 D(4,3,9,10) 155.9719 -DE/DX = 0.0 ! ! D42 D(4,3,9,11) -88.5081 -DE/DX = 0.0 ! ! D43 D(4,3,9,12) 32.2156 -DE/DX = 0.0 ! ! D44 D(6,3,9,10) 55.3211 -DE/DX = 0.0 ! ! D45 D(6,3,9,11) 170.8411 -DE/DX = 0.0 ! ! D46 D(6,3,9,12) -68.4352 -DE/DX = 0.0 ! ! D47 D(7,3,9,10) -46.1131 -DE/DX = 0.0 ! ! D48 D(7,3,9,11) 69.4069 -DE/DX = 0.0 ! ! D49 D(7,3,9,12) -169.8694 -DE/DX = 0.0 ! ! D50 D(21,3,9,10) 30.905 -DE/DX = 0.0 ! ! D51 D(21,3,9,11) 146.4251 -DE/DX = 0.0 ! ! D52 D(21,3,9,12) -92.8513 -DE/DX = 0.0 ! ! D53 D(2,5,6,3) 0.0059 -DE/DX = 0.0 ! ! D54 D(2,5,6,7) -0.4666 -DE/DX = 0.0 ! ! D55 D(2,5,6,16) -106.7218 -DE/DX = 0.0 ! ! D56 D(2,5,6,21) 101.5482 -DE/DX = 0.0 ! ! D57 D(8,5,6,3) 0.4858 -DE/DX = 0.0 ! ! D58 D(8,5,6,7) 0.0133 -DE/DX = 0.0 ! ! D59 D(8,5,6,16) -106.242 -DE/DX = 0.0 ! ! D60 D(8,5,6,21) 102.028 -DE/DX = 0.0 ! ! D61 D(15,5,6,3) 106.7265 -DE/DX = 0.0 ! ! D62 D(15,5,6,7) 106.254 -DE/DX = 0.0 ! ! D63 D(15,5,6,16) -0.0012 -DE/DX = 0.0 ! ! D64 D(15,5,6,21) -151.7312 -DE/DX = 0.0 ! ! D65 D(20,5,6,3) -101.5377 -DE/DX = 0.0 ! ! D66 D(20,5,6,7) -102.0102 -DE/DX = 0.0 ! ! D67 D(20,5,6,16) 151.7346 -DE/DX = 0.0 ! ! D68 D(20,5,6,21) 0.0045 -DE/DX = 0.0 ! ! D69 D(2,5,15,17) -68.9015 -DE/DX = 0.0 ! ! D70 D(2,5,15,19) 111.6815 -DE/DX = 0.0 ! ! D71 D(6,5,15,17) 179.0941 -DE/DX = 0.0 ! ! D72 D(6,5,15,19) -0.323 -DE/DX = 0.0 ! ! D73 D(8,5,15,17) -45.689 -DE/DX = 0.0 ! ! D74 D(8,5,15,19) 134.894 -DE/DX = 0.0 ! ! D75 D(20,5,15,17) 25.4427 -DE/DX = 0.0 ! ! D76 D(20,5,15,19) -153.9744 -DE/DX = 0.0 ! ! D77 D(3,6,16,18) 68.8967 -DE/DX = 0.0 ! ! D78 D(3,6,16,19) -111.6836 -DE/DX = 0.0 ! ! D79 D(5,6,16,18) -179.0946 -DE/DX = 0.0 ! ! D80 D(5,6,16,19) 0.325 -DE/DX = 0.0 ! ! D81 D(7,6,16,18) 45.6827 -DE/DX = 0.0 ! ! D82 D(7,6,16,19) -134.8976 -DE/DX = 0.0 ! ! D83 D(21,6,16,18) -25.4479 -DE/DX = 0.0 ! ! D84 D(21,6,16,19) 153.9718 -DE/DX = 0.0 ! ! D85 D(3,9,12,2) -0.0004 -DE/DX = 0.0 ! ! D86 D(3,9,12,13) 123.8306 -DE/DX = 0.0 ! ! D87 D(3,9,12,14) -119.8068 -DE/DX = 0.0 ! ! D88 D(10,9,12,2) -123.8312 -DE/DX = 0.0 ! ! D89 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D90 D(10,9,12,14) 116.3624 -DE/DX = 0.0 ! ! D91 D(11,9,12,2) 119.806 -DE/DX = 0.0 ! ! D92 D(11,9,12,13) -116.3631 -DE/DX = 0.0 ! ! D93 D(11,9,12,14) -0.0004 -DE/DX = 0.0 ! ! D94 D(5,15,19,16) 0.5265 -DE/DX = 0.0 ! ! D95 D(17,15,19,16) -179.0121 -DE/DX = 0.0 ! ! D96 D(6,16,19,15) -0.5273 -DE/DX = 0.0 ! ! D97 D(18,16,19,15) 179.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650251 -0.673174 1.278304 2 6 0 1.086291 -1.330906 0.130324 3 6 0 1.114536 1.383424 0.143318 4 6 0 0.664793 0.723980 1.284997 5 6 0 -0.504138 -0.655119 -1.169527 6 6 0 -0.489551 0.753290 -1.162698 7 1 0 0.974473 2.472437 0.045157 8 1 0 0.923599 -2.415792 0.021818 9 6 0 2.196214 0.780331 -0.686100 10 1 0 2.137743 1.168895 -1.737502 11 1 0 3.179877 1.136189 -0.269071 12 6 0 2.180374 -0.742536 -0.693401 13 1 0 2.113934 -1.119699 -1.748474 14 1 0 3.156379 -1.122771 -0.279911 15 6 0 -1.688291 -1.082110 -0.373746 16 6 0 -1.664701 1.196977 -0.362721 17 8 0 -2.178120 -2.158525 -0.071776 18 8 0 -2.132164 2.280326 -0.050280 19 8 0 -2.358517 0.062216 0.102157 20 1 0 -0.101078 -1.300228 -1.954297 21 1 0 -0.073194 1.397500 -1.941258 22 1 0 0.157673 -1.227749 2.091448 23 1 0 0.183779 1.280879 2.103456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394441 2.714508 0.000000 4 C 1.397245 2.394470 1.393042 0.000000 5 C 2.706440 2.162352 2.915360 3.048442 0.000000 6 C 3.048350 2.915314 2.162369 2.706396 1.408500 7 H 3.394207 3.805939 1.102362 2.165689 3.666517 8 H 2.165686 1.102370 3.805951 3.394226 2.560802 9 C 2.891637 2.521071 1.490530 2.496727 3.096146 10 H 3.834180 3.292921 2.151850 3.391612 3.260239 11 H 3.473784 3.260242 2.120571 2.985078 4.194231 12 C 2.496740 1.490544 2.521074 2.891663 2.727809 13 H 3.391628 2.151869 3.292916 3.834203 2.721272 14 H 2.985105 2.120584 3.260254 3.473820 3.795985 15 C 2.892278 2.830952 3.768561 3.398586 1.489230 16 C 3.398445 3.768454 2.831076 2.892273 2.329828 17 O 3.468236 3.373748 4.840790 4.269873 2.503498 18 O 4.269676 4.840669 3.373867 3.468162 3.538364 19 O 3.313125 3.715950 3.716097 3.313222 2.360184 20 H 3.377484 2.399256 3.616585 3.895767 1.092926 21 H 3.895721 3.616636 2.399241 3.377422 2.234843 22 H 1.100631 2.172321 3.395441 2.171814 3.376367 23 H 2.171818 3.395468 2.172318 1.100630 3.864419 6 7 8 9 10 6 C 0.000000 7 H 2.560810 0.000000 8 H 3.666490 4.888550 0.000000 9 C 2.727858 2.211472 3.512250 0.000000 10 H 2.721360 2.496055 4.173648 1.122429 0.000000 11 H 3.796035 2.597711 4.218054 1.126117 1.800945 12 C 3.096164 3.512224 2.211517 1.522967 2.178424 13 H 3.260269 4.173598 2.496135 2.178422 2.288744 14 H 4.194249 4.218045 2.597740 2.169955 2.900676 15 C 2.329832 4.461008 2.959248 4.319216 4.643855 16 C 1.489228 2.959459 4.460860 3.896772 4.043438 17 O 3.538367 5.603421 3.113777 5.305569 5.698512 18 O 2.503496 3.114035 5.603251 4.624836 4.723781 19 O 2.360185 4.113542 4.113304 4.677885 4.982513 20 H 2.234832 4.403138 2.489875 3.348821 3.340043 21 H 1.092940 2.489767 4.403233 2.665808 2.232044 22 H 3.864307 4.306488 2.506284 3.987832 4.932082 23 H 3.376312 2.506312 4.306499 3.475926 4.310855 11 12 13 14 15 11 H 0.000000 12 C 2.169947 0.000000 13 H 2.900672 1.122428 0.000000 14 H 2.259108 1.126117 1.800938 0.000000 15 C 5.350782 3.896673 4.043292 4.845749 0.000000 16 C 4.845864 4.319220 4.643854 5.350785 2.279236 17 O 6.293027 4.624707 4.723580 5.438105 1.220568 18 O 5.438262 5.305590 5.698543 6.293051 3.406997 19 O 5.653762 4.677827 4.982427 5.653693 1.408960 20 H 4.420495 2.665690 2.231868 3.666891 2.250547 21 H 3.667010 3.348950 3.340207 4.420631 3.348746 22 H 4.504882 3.475937 4.310874 3.824474 3.083175 23 H 3.824450 3.987858 4.932103 4.504922 3.901909 16 17 18 19 20 16 C 0.000000 17 O 3.406999 0.000000 18 O 1.220568 4.439141 0.000000 19 O 1.408962 2.234835 2.234834 0.000000 20 H 3.348740 2.931665 4.535522 3.343843 0.000000 21 H 2.250530 4.535525 2.931645 3.343835 2.697903 22 H 3.901703 3.316897 4.704991 3.457238 4.054658 23 H 3.083171 4.705284 3.316786 3.457398 4.817532 21 22 23 21 H 0.000000 22 H 4.817463 0.000000 23 H 4.054546 2.508792 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 -0.846110 0.698503 1.436099 2 6 0 -1.303382 1.357251 0.296997 3 6 0 -1.303553 -1.357257 0.296825 4 6 0 -0.846201 -0.698743 1.436015 5 6 0 0.277334 0.704263 -1.026147 6 6 0 0.277315 -0.704237 -1.026150 7 1 0 -1.153555 -2.444274 0.191483 8 1 0 -1.153239 2.444275 0.191854 9 6 0 -2.401783 -0.761368 -0.515879 10 1 0 -2.352631 -1.144201 -1.569857 11 1 0 -3.376379 -1.129400 -0.088263 12 6 0 -2.401695 0.761599 -0.515793 13 1 0 -2.352493 1.144543 -1.569728 14 1 0 -3.376247 1.129708 -0.088145 15 6 0 1.467010 1.139614 -0.243237 16 6 0 1.466994 -1.139622 -0.243269 17 8 0 1.949529 2.219560 0.057893 18 8 0 1.949487 -2.219581 0.057854 19 8 0 2.154934 -0.000014 0.218474 20 1 0 -0.142236 1.348968 -1.802551 21 1 0 -0.142217 -1.348935 -1.802601 22 1 0 -0.349009 1.254191 2.245722 23 1 0 -0.349168 -1.254601 2.245562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578027 0.8580832 0.6509442 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083407 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150350 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206899 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861274 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140044 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265266 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258666 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826734 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847287 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847285 Mulliken atomic charges: 1 1 C -0.150356 2 C -0.083424 3 C -0.083407 4 C -0.150350 5 C -0.206890 6 C -0.206899 7 H 0.138720 8 H 0.138726 9 C -0.140044 10 H 0.090105 11 H 0.099378 12 C -0.140038 13 H 0.090104 14 H 0.099376 15 C 0.321117 16 C 0.321116 17 O -0.265266 18 O -0.265264 19 O -0.258666 20 H 0.173268 21 H 0.173266 22 H 0.152713 23 H 0.152715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002357 2 C 0.055302 3 C 0.055313 4 C 0.002365 5 C -0.033622 6 C -0.033633 9 C 0.049439 12 C 0.049442 15 C 0.321117 16 C 0.321116 17 O -0.265266 18 O -0.265264 19 O -0.258666 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8573 Y= 0.0000 Z= -1.9277 Tot= 6.1663 N-N= 4.686211424690D+02 E-N=-8.394457289813D+02 KE=-4.711703705355D+01 1\1\GINC-CX1-14-33-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\14-Mar-2013\0\\ # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity\\cyclohexa-1,3-d iene with maleic anhydride endo TS optimisation\\0,1\C,0.6502505396,-0 .6731739971,1.2783041445\C,1.086291279,-1.3309061718,0.1303239654\C,1. 1145359684,1.3834237374,0.1433178018\C,0.6647927707,0.7239795636,1.284 9969316\C,-0.5041381445,-0.6551185659,-1.1695268457\C,-0.4895507596,0. 7532895145,-1.1626976959\H,0.9744731796,2.4724367018,0.0451570574\H,0. 9235992178,-2.4157924743,0.0218178678\C,2.1962138496,0.7803312138,-0.6 860997543\H,2.1377431474,1.1688947697,-1.7375020571\H,3.1798766944,1.1 361892417,-0.2690710168\C,2.1803742561,-0.7425361019,-0.6934013197\H,2 .1139344025,-1.1196990014,-1.748474292\H,3.1563792338,-1.1227710307,-0 .2799111073\C,-1.6882907606,-1.0821101841,-0.3737456058\C,-1.664700656 9,1.1969771541,-0.3627208484\O,-2.1781198007,-2.1585249392,-0.07177587 76\O,-2.1321643054,2.2803261208,-0.0502803869\O,-2.3585165585,0.062216 4121,0.102157196\H,-0.101078282,-1.3002278799,-1.9542967054\H,-0.07319 36274,1.397499847,-1.9412583719\H,0.1576729259,-1.2277486449,2.0914475 709\H,0.1837791709,1.2808792646,2.1034555893\\Version=EM64L-G09RevC.01 \State=1-A\HF=-0.0515048\RMSD=6.297e-09\RMSF=4.557e-06\Dipole=2.294559 6,-0.0199116,-0.7875262\PG=C01 [X(C10H10O3)]\\@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 2 minutes 56.8 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:13:26 2013. 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=40/1,2,3; 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 -------------------------------------------------------------- cyclohexa-1,3-diene with maleic anhydride endo TS optimisation -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6502505396,-0.6731739971,1.2783041445 C,0,1.086291279,-1.3309061718,0.1303239654 C,0,1.1145359684,1.3834237374,0.1433178018 C,0,0.6647927707,0.7239795636,1.2849969316 C,0,-0.5041381445,-0.6551185659,-1.1695268457 C,0,-0.4895507596,0.7532895145,-1.1626976959 H,0,0.9744731796,2.4724367018,0.0451570574 H,0,0.9235992178,-2.4157924743,0.0218178678 C,0,2.1962138496,0.7803312138,-0.6860997543 H,0,2.1377431474,1.1688947697,-1.7375020571 H,0,3.1798766944,1.1361892417,-0.2690710168 C,0,2.1803742561,-0.7425361019,-0.6934013197 H,0,2.1139344025,-1.1196990014,-1.748474292 H,0,3.1563792338,-1.1227710307,-0.2799111073 C,0,-1.6882907606,-1.0821101841,-0.3737456058 C,0,-1.6647006569,1.1969771541,-0.3627208484 O,0,-2.1781198007,-2.1585249392,-0.0717758776 O,0,-2.1321643054,2.2803261208,-0.0502803869 O,0,-2.3585165585,0.0622164121,0.102157196 H,0,-0.101078282,-1.3002278799,-1.9542967054 H,0,-0.0731936274,1.397499847,-1.9412583719 H,0,0.1576729259,-1.2277486449,2.0914475709 H,0,0.1837791709,1.2808792646,2.1034555893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.3993 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R9 R(3,6) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(3,21) 2.3992 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.1006 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4085 calculate D2E/DX2 analytically ! ! R15 R(5,8) 2.5608 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(5,20) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(6,7) 2.5608 calculate D2E/DX2 analytically ! ! R19 R(6,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(6,21) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R28 R(16,18) 1.2206 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2168 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.7309 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 120.3284 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 96.7532 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9723 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 119.9201 calculate D2E/DX2 analytically ! ! A7 A(1,2,20) 123.715 calculate D2E/DX2 analytically ! ! A8 A(5,2,12) 94.8362 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 116.2576 calculate D2E/DX2 analytically ! ! A10 A(8,2,20) 81.6062 calculate D2E/DX2 analytically ! ! A11 A(12,2,20) 82.9952 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 96.7506 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 119.9742 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 119.9208 calculate D2E/DX2 analytically ! ! A15 A(4,3,21) 123.7124 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 94.8382 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 116.2553 calculate D2E/DX2 analytically ! ! A18 A(7,3,21) 81.6012 calculate D2E/DX2 analytically ! ! A19 A(9,3,21) 83.0011 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.2154 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 120.3289 calculate D2E/DX2 analytically ! ! A22 A(3,4,23) 120.7317 calculate D2E/DX2 analytically ! ! A23 A(2,5,6) 107.5761 calculate D2E/DX2 analytically ! ! A24 A(2,5,15) 100.0211 calculate D2E/DX2 analytically ! ! A25 A(6,5,8) 132.8025 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 106.9984 calculate D2E/DX2 analytically ! ! A27 A(6,5,20) 126.1487 calculate D2E/DX2 analytically ! ! A28 A(8,5,15) 89.862 calculate D2E/DX2 analytically ! ! A29 A(8,5,20) 73.8953 calculate D2E/DX2 analytically ! ! A30 A(15,5,20) 120.5104 calculate D2E/DX2 analytically ! ! A31 A(3,6,5) 107.5778 calculate D2E/DX2 analytically ! ! A32 A(3,6,16) 100.0268 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 132.8041 calculate D2E/DX2 analytically ! ! A34 A(5,6,16) 106.9983 calculate D2E/DX2 analytically ! ! A35 A(5,6,21) 126.1486 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 89.8712 calculate D2E/DX2 analytically ! ! A37 A(7,6,21) 73.8891 calculate D2E/DX2 analytically ! ! A38 A(16,6,21) 120.508 calculate D2E/DX2 analytically ! ! A39 A(3,9,10) 110.0824 calculate D2E/DX2 analytically ! ! A40 A(3,9,11) 107.4557 calculate D2E/DX2 analytically ! ! A41 A(3,9,12) 113.56 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 106.4393 calculate D2E/DX2 analytically ! ! A43 A(10,9,12) 109.9455 calculate D2E/DX2 analytically ! ! A44 A(11,9,12) 109.0773 calculate D2E/DX2 analytically ! ! A45 A(2,12,9) 113.559 calculate D2E/DX2 analytically ! ! A46 A(2,12,13) 110.0831 calculate D2E/DX2 analytically ! ! A47 A(2,12,14) 107.4559 calculate D2E/DX2 analytically ! ! A48 A(9,12,13) 109.9454 calculate D2E/DX2 analytically ! ! A49 A(9,12,14) 109.078 calculate D2E/DX2 analytically ! ! A50 A(13,12,14) 106.4389 calculate D2E/DX2 analytically ! ! A51 A(5,15,17) 134.7616 calculate D2E/DX2 analytically ! ! A52 A(5,15,19) 109.0178 calculate D2E/DX2 analytically ! ! A53 A(17,15,19) 116.2183 calculate D2E/DX2 analytically ! ! A54 A(6,16,18) 134.7617 calculate D2E/DX2 analytically ! ! A55 A(6,16,19) 109.018 calculate D2E/DX2 analytically ! ! A56 A(18,16,19) 116.2182 calculate D2E/DX2 analytically ! ! A57 A(15,19,16) 107.9646 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.8814 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -169.229 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 33.6796 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) -68.7282 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,5) 104.4026 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,8) 1.055 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,12) -156.0364 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,20) 101.5558 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0005 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,23) 170.324 calculate D2E/DX2 analytically ! ! D11 D(22,1,4,3) -170.3241 calculate D2E/DX2 analytically ! ! D12 D(22,1,4,23) -0.0005 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 57.52 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,15) -54.0345 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,6) -63.4166 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,15) -174.9711 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,9) -32.214 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -155.97 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,14) 88.5099 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,9) 68.4385 calculate D2E/DX2 analytically ! ! D21 D(5,2,12,13) -55.3175 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,14) -170.8375 calculate D2E/DX2 analytically ! ! D23 D(8,2,12,9) 169.8723 calculate D2E/DX2 analytically ! ! D24 D(8,2,12,13) 46.1163 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,14) -69.4037 calculate D2E/DX2 analytically ! ! D26 D(20,2,12,9) 92.8521 calculate D2E/DX2 analytically ! ! D27 D(20,2,12,13) -30.9039 calculate D2E/DX2 analytically ! ! D28 D(20,2,12,14) -146.4239 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 65.8812 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,23) -104.4018 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 169.2274 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,23) -1.0556 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -33.6808 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,23) 156.0362 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,1) 68.7339 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,23) -101.5491 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,5) -57.5314 calculate D2E/DX2 analytically ! ! D38 D(4,3,6,16) 54.0259 calculate D2E/DX2 analytically ! ! D39 D(9,3,6,5) 63.4059 calculate D2E/DX2 analytically ! ! D40 D(9,3,6,16) 174.9632 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,10) 155.9719 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,11) -88.5081 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,12) 32.2156 calculate D2E/DX2 analytically ! ! D44 D(6,3,9,10) 55.3211 calculate D2E/DX2 analytically ! ! D45 D(6,3,9,11) 170.8411 calculate D2E/DX2 analytically ! ! D46 D(6,3,9,12) -68.4352 calculate D2E/DX2 analytically ! ! D47 D(7,3,9,10) -46.1131 calculate D2E/DX2 analytically ! ! D48 D(7,3,9,11) 69.4069 calculate D2E/DX2 analytically ! ! D49 D(7,3,9,12) -169.8694 calculate D2E/DX2 analytically ! ! D50 D(21,3,9,10) 30.905 calculate D2E/DX2 analytically ! ! D51 D(21,3,9,11) 146.4251 calculate D2E/DX2 analytically ! ! D52 D(21,3,9,12) -92.8513 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,3) 0.0059 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,7) -0.4666 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,16) -106.7218 calculate D2E/DX2 analytically ! ! D56 D(2,5,6,21) 101.5482 calculate D2E/DX2 analytically ! ! D57 D(8,5,6,3) 0.4858 calculate D2E/DX2 analytically ! ! D58 D(8,5,6,7) 0.0133 calculate D2E/DX2 analytically ! ! D59 D(8,5,6,16) -106.242 calculate D2E/DX2 analytically ! ! D60 D(8,5,6,21) 102.028 calculate D2E/DX2 analytically ! ! D61 D(15,5,6,3) 106.7265 calculate D2E/DX2 analytically ! ! D62 D(15,5,6,7) 106.254 calculate D2E/DX2 analytically ! ! D63 D(15,5,6,16) -0.0012 calculate D2E/DX2 analytically ! ! D64 D(15,5,6,21) -151.7312 calculate D2E/DX2 analytically ! ! D65 D(20,5,6,3) -101.5377 calculate D2E/DX2 analytically ! ! D66 D(20,5,6,7) -102.0102 calculate D2E/DX2 analytically ! ! D67 D(20,5,6,16) 151.7346 calculate D2E/DX2 analytically ! ! D68 D(20,5,6,21) 0.0045 calculate D2E/DX2 analytically ! ! D69 D(2,5,15,17) -68.9015 calculate D2E/DX2 analytically ! ! D70 D(2,5,15,19) 111.6815 calculate D2E/DX2 analytically ! ! D71 D(6,5,15,17) 179.0941 calculate D2E/DX2 analytically ! ! D72 D(6,5,15,19) -0.323 calculate D2E/DX2 analytically ! ! D73 D(8,5,15,17) -45.689 calculate D2E/DX2 analytically ! ! D74 D(8,5,15,19) 134.894 calculate D2E/DX2 analytically ! ! D75 D(20,5,15,17) 25.4427 calculate D2E/DX2 analytically ! ! D76 D(20,5,15,19) -153.9744 calculate D2E/DX2 analytically ! ! D77 D(3,6,16,18) 68.8967 calculate D2E/DX2 analytically ! ! D78 D(3,6,16,19) -111.6836 calculate D2E/DX2 analytically ! ! D79 D(5,6,16,18) -179.0946 calculate D2E/DX2 analytically ! ! D80 D(5,6,16,19) 0.325 calculate D2E/DX2 analytically ! ! D81 D(7,6,16,18) 45.6827 calculate D2E/DX2 analytically ! ! D82 D(7,6,16,19) -134.8976 calculate D2E/DX2 analytically ! ! D83 D(21,6,16,18) -25.4479 calculate D2E/DX2 analytically ! ! D84 D(21,6,16,19) 153.9718 calculate D2E/DX2 analytically ! ! D85 D(3,9,12,2) -0.0004 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,13) 123.8306 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,14) -119.8068 calculate D2E/DX2 analytically ! ! D88 D(10,9,12,2) -123.8312 calculate D2E/DX2 analytically ! ! D89 D(10,9,12,13) -0.0003 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,14) 116.3624 calculate D2E/DX2 analytically ! ! D91 D(11,9,12,2) 119.806 calculate D2E/DX2 analytically ! ! D92 D(11,9,12,13) -116.3631 calculate D2E/DX2 analytically ! ! D93 D(11,9,12,14) -0.0004 calculate D2E/DX2 analytically ! ! D94 D(5,15,19,16) 0.5265 calculate D2E/DX2 analytically ! ! D95 D(17,15,19,16) -179.0121 calculate D2E/DX2 analytically ! ! D96 D(6,16,19,15) -0.5273 calculate D2E/DX2 analytically ! ! D97 D(18,16,19,15) 179.0134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650251 -0.673174 1.278304 2 6 0 1.086291 -1.330906 0.130324 3 6 0 1.114536 1.383424 0.143318 4 6 0 0.664793 0.723980 1.284997 5 6 0 -0.504138 -0.655119 -1.169527 6 6 0 -0.489551 0.753290 -1.162698 7 1 0 0.974473 2.472437 0.045157 8 1 0 0.923599 -2.415792 0.021818 9 6 0 2.196214 0.780331 -0.686100 10 1 0 2.137743 1.168895 -1.737502 11 1 0 3.179877 1.136189 -0.269071 12 6 0 2.180374 -0.742536 -0.693401 13 1 0 2.113934 -1.119699 -1.748474 14 1 0 3.156379 -1.122771 -0.279911 15 6 0 -1.688291 -1.082110 -0.373746 16 6 0 -1.664701 1.196977 -0.362721 17 8 0 -2.178120 -2.158525 -0.071776 18 8 0 -2.132164 2.280326 -0.050280 19 8 0 -2.358517 0.062216 0.102157 20 1 0 -0.101078 -1.300228 -1.954297 21 1 0 -0.073194 1.397500 -1.941258 22 1 0 0.157673 -1.227749 2.091448 23 1 0 0.183779 1.280879 2.103456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394441 2.714508 0.000000 4 C 1.397245 2.394470 1.393042 0.000000 5 C 2.706440 2.162352 2.915360 3.048442 0.000000 6 C 3.048350 2.915314 2.162369 2.706396 1.408500 7 H 3.394207 3.805939 1.102362 2.165689 3.666517 8 H 2.165686 1.102370 3.805951 3.394226 2.560802 9 C 2.891637 2.521071 1.490530 2.496727 3.096146 10 H 3.834180 3.292921 2.151850 3.391612 3.260239 11 H 3.473784 3.260242 2.120571 2.985078 4.194231 12 C 2.496740 1.490544 2.521074 2.891663 2.727809 13 H 3.391628 2.151869 3.292916 3.834203 2.721272 14 H 2.985105 2.120584 3.260254 3.473820 3.795985 15 C 2.892278 2.830952 3.768561 3.398586 1.489230 16 C 3.398445 3.768454 2.831076 2.892273 2.329828 17 O 3.468236 3.373748 4.840790 4.269873 2.503498 18 O 4.269676 4.840669 3.373867 3.468162 3.538364 19 O 3.313125 3.715950 3.716097 3.313222 2.360184 20 H 3.377484 2.399256 3.616585 3.895767 1.092926 21 H 3.895721 3.616636 2.399241 3.377422 2.234843 22 H 1.100631 2.172321 3.395441 2.171814 3.376367 23 H 2.171818 3.395468 2.172318 1.100630 3.864419 6 7 8 9 10 6 C 0.000000 7 H 2.560810 0.000000 8 H 3.666490 4.888550 0.000000 9 C 2.727858 2.211472 3.512250 0.000000 10 H 2.721360 2.496055 4.173648 1.122429 0.000000 11 H 3.796035 2.597711 4.218054 1.126117 1.800945 12 C 3.096164 3.512224 2.211517 1.522967 2.178424 13 H 3.260269 4.173598 2.496135 2.178422 2.288744 14 H 4.194249 4.218045 2.597740 2.169955 2.900676 15 C 2.329832 4.461008 2.959248 4.319216 4.643855 16 C 1.489228 2.959459 4.460860 3.896772 4.043438 17 O 3.538367 5.603421 3.113777 5.305569 5.698512 18 O 2.503496 3.114035 5.603251 4.624836 4.723781 19 O 2.360185 4.113542 4.113304 4.677885 4.982513 20 H 2.234832 4.403138 2.489875 3.348821 3.340043 21 H 1.092940 2.489767 4.403233 2.665808 2.232044 22 H 3.864307 4.306488 2.506284 3.987832 4.932082 23 H 3.376312 2.506312 4.306499 3.475926 4.310855 11 12 13 14 15 11 H 0.000000 12 C 2.169947 0.000000 13 H 2.900672 1.122428 0.000000 14 H 2.259108 1.126117 1.800938 0.000000 15 C 5.350782 3.896673 4.043292 4.845749 0.000000 16 C 4.845864 4.319220 4.643854 5.350785 2.279236 17 O 6.293027 4.624707 4.723580 5.438105 1.220568 18 O 5.438262 5.305590 5.698543 6.293051 3.406997 19 O 5.653762 4.677827 4.982427 5.653693 1.408960 20 H 4.420495 2.665690 2.231868 3.666891 2.250547 21 H 3.667010 3.348950 3.340207 4.420631 3.348746 22 H 4.504882 3.475937 4.310874 3.824474 3.083175 23 H 3.824450 3.987858 4.932103 4.504922 3.901909 16 17 18 19 20 16 C 0.000000 17 O 3.406999 0.000000 18 O 1.220568 4.439141 0.000000 19 O 1.408962 2.234835 2.234834 0.000000 20 H 3.348740 2.931665 4.535522 3.343843 0.000000 21 H 2.250530 4.535525 2.931645 3.343835 2.697903 22 H 3.901703 3.316897 4.704991 3.457238 4.054658 23 H 3.083171 4.705284 3.316786 3.457398 4.817532 21 22 23 21 H 0.000000 22 H 4.817463 0.000000 23 H 4.054546 2.508792 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 -0.846110 0.698503 1.436099 2 6 0 -1.303382 1.357251 0.296997 3 6 0 -1.303553 -1.357257 0.296825 4 6 0 -0.846201 -0.698743 1.436015 5 6 0 0.277334 0.704263 -1.026147 6 6 0 0.277315 -0.704237 -1.026150 7 1 0 -1.153555 -2.444274 0.191483 8 1 0 -1.153239 2.444275 0.191854 9 6 0 -2.401783 -0.761368 -0.515879 10 1 0 -2.352631 -1.144201 -1.569857 11 1 0 -3.376379 -1.129400 -0.088263 12 6 0 -2.401695 0.761599 -0.515793 13 1 0 -2.352493 1.144543 -1.569728 14 1 0 -3.376247 1.129708 -0.088145 15 6 0 1.467010 1.139614 -0.243237 16 6 0 1.466994 -1.139622 -0.243269 17 8 0 1.949529 2.219560 0.057893 18 8 0 1.949487 -2.219581 0.057854 19 8 0 2.154934 -0.000014 0.218474 20 1 0 -0.142236 1.348968 -1.802551 21 1 0 -0.142217 -1.348935 -1.802601 22 1 0 -0.349009 1.254191 2.245722 23 1 0 -0.349168 -1.254601 2.245562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578027 0.8580832 0.6509442 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6211424690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.515048009810E-01 A.U. after 2 cycles Convg = 0.7739D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083407 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150350 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206899 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861274 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140044 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265266 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258666 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826734 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847287 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847285 Mulliken atomic charges: 1 1 C -0.150356 2 C -0.083424 3 C -0.083407 4 C -0.150350 5 C -0.206890 6 C -0.206899 7 H 0.138720 8 H 0.138726 9 C -0.140044 10 H 0.090105 11 H 0.099378 12 C -0.140038 13 H 0.090104 14 H 0.099376 15 C 0.321117 16 C 0.321116 17 O -0.265266 18 O -0.265264 19 O -0.258666 20 H 0.173268 21 H 0.173266 22 H 0.152713 23 H 0.152715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002357 2 C 0.055302 3 C 0.055313 4 C 0.002365 5 C -0.033622 6 C -0.033633 9 C 0.049439 12 C 0.049442 15 C 0.321117 16 C 0.321116 17 O -0.265266 18 O -0.265264 19 O -0.258666 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188981 2 C -0.066509 3 C -0.066471 4 C -0.189005 5 C -0.150719 6 C -0.150709 7 H 0.098163 8 H 0.098171 9 C -0.041913 10 H 0.036086 11 H 0.050500 12 C -0.041892 13 H 0.036084 14 H 0.050496 15 C 1.115019 16 C 1.115006 17 O -0.711032 18 O -0.711023 19 O -0.809758 20 H 0.116797 21 H 0.116789 22 H 0.147447 23 H 0.147452 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041534 2 C 0.031662 3 C 0.031692 4 C -0.041553 5 C -0.033922 6 C -0.033919 7 H 0.000000 8 H 0.000000 9 C 0.044673 10 H 0.000000 11 H 0.000000 12 C 0.044688 13 H 0.000000 14 H 0.000000 15 C 1.115019 16 C 1.115006 17 O -0.711032 18 O -0.711023 19 O -0.809758 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8573 Y= 0.0000 Z= -1.9277 Tot= 6.1663 N-N= 4.686211424690D+02 E-N=-8.394457289593D+02 KE=-4.711703705388D+01 Exact polarizability: 98.590 0.002 121.594 -0.851 0.000 82.627 Approx polarizability: 66.327 0.002 116.028 -0.818 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4483 -1.5544 -0.9299 -0.3633 -0.0104 0.5214 Low frequencies --- 1.5807 62.4354 111.7372 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4483 62.4354 111.7372 Red. masses -- 6.7020 4.3329 6.8009 Frc consts -- 2.5681 0.0100 0.0500 IR Inten -- 71.5477 1.5332 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 6 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 9 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 10 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 11 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 12 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 17 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 18 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 21 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 22 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 23 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6096 166.3781 188.0461 Red. masses -- 7.1829 15.5206 2.2256 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2327 0.9929 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 -0.05 0.00 0.01 0.02 -0.08 0.00 2 6 0.11 0.07 -0.06 -0.02 0.00 0.01 0.09 -0.05 -0.03 3 6 -0.11 0.07 0.06 -0.02 0.00 0.01 -0.09 -0.05 0.03 4 6 -0.07 0.08 0.04 -0.05 0.00 0.01 -0.02 -0.08 0.00 5 6 -0.02 -0.18 -0.05 0.00 0.00 0.02 0.01 0.02 0.00 6 6 0.02 -0.18 0.05 0.00 0.00 0.02 -0.01 0.02 0.00 7 1 -0.24 0.05 0.13 -0.01 0.00 0.01 -0.11 -0.05 -0.03 8 1 0.24 0.05 -0.13 -0.01 0.00 0.01 0.11 -0.05 0.03 9 6 -0.02 0.14 -0.02 -0.01 0.00 -0.02 -0.13 0.01 0.12 10 1 0.06 0.16 -0.02 0.01 0.00 -0.02 -0.38 -0.17 0.18 11 1 -0.07 0.16 -0.12 -0.01 0.00 -0.04 -0.11 0.24 0.37 12 6 0.02 0.14 0.02 -0.01 0.00 -0.02 0.13 0.01 -0.12 13 1 -0.06 0.16 0.02 0.01 0.00 -0.02 0.38 -0.17 -0.18 14 1 0.07 0.16 0.12 -0.01 0.00 -0.04 0.11 0.24 -0.37 15 6 -0.11 -0.08 0.02 0.07 0.00 -0.08 0.01 0.03 0.00 16 6 0.11 -0.08 -0.02 0.07 0.00 -0.08 -0.01 0.03 0.00 17 8 -0.32 -0.02 0.15 -0.21 0.01 0.36 -0.01 0.04 0.01 18 8 0.32 -0.02 -0.15 -0.21 -0.01 0.36 0.01 0.04 -0.01 19 8 0.00 -0.01 0.00 0.44 0.00 -0.64 0.00 0.03 0.00 20 1 -0.02 -0.26 -0.12 -0.04 0.00 0.04 0.06 0.02 -0.04 21 1 0.02 -0.26 0.12 -0.04 0.00 0.04 -0.06 0.02 0.04 22 1 0.15 0.07 -0.08 -0.07 0.00 0.03 0.00 -0.09 0.02 23 1 -0.15 0.07 0.08 -0.07 0.00 0.03 0.00 -0.09 -0.02 7 8 9 A A A Frequencies -- 221.7810 241.4369 340.3377 Red. masses -- 4.0735 3.2210 3.0427 Frc consts -- 0.1181 0.1106 0.2076 IR Inten -- 4.6958 0.6170 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 5 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 6 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 7 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 8 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 9 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 10 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 11 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 12 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 13 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 14 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 16 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 17 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 18 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 19 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 20 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 21 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 22 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 23 1 -0.24 0.00 0.26 -0.23 0.00 0.17 0.31 0.00 -0.14 10 11 12 A A A Frequencies -- 392.2926 447.5271 492.3728 Red. masses -- 10.8464 7.7057 2.1133 Frc consts -- 0.9835 0.9093 0.3018 IR Inten -- 18.4977 0.2207 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 -0.03 0.01 0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02 6 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 7 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 8 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 9 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01 10 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 11 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 12 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 13 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 14 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 15 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 16 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 17 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 18 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02 19 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 20 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 21 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 22 1 0.07 0.00 0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 23 1 0.07 0.00 0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 13 14 15 A A A Frequencies -- 549.6609 583.2029 600.5835 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8659 0.8282 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 6 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 7 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 8 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 9 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 10 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 11 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 12 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 13 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 14 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 15 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 16 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 17 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 18 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 19 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 20 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 21 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 22 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 23 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 16 17 18 A A A Frequencies -- 677.8574 698.3405 732.3183 Red. masses -- 7.2716 12.1324 5.9012 Frc consts -- 1.9686 3.4860 1.8646 IR Inten -- 6.6295 1.3977 5.9379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 6 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 7 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 8 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 9 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 10 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 11 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 12 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 14 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 16 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 17 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 18 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 20 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 21 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 22 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 23 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 19 20 21 A A A Frequencies -- 773.3528 800.3306 801.8294 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2944 0.9363 62.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 6 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 7 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 8 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 9 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 10 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 11 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 12 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 14 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 21 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 22 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 23 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 22 23 24 A A A Frequencies -- 879.6841 895.8436 974.0108 Red. masses -- 1.5252 1.1396 1.5960 Frc consts -- 0.6954 0.5388 0.8921 IR Inten -- 1.6593 15.7456 0.1925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 0.05 0.01 -0.04 0.10 0.04 0.03 2 6 0.02 0.08 -0.02 0.02 -0.02 -0.01 0.01 -0.08 -0.01 3 6 -0.02 0.08 0.02 0.02 0.02 -0.01 -0.01 -0.08 0.01 4 6 -0.01 -0.04 0.08 0.05 -0.01 -0.04 -0.10 0.04 -0.03 5 6 0.01 -0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 0.01 6 6 -0.01 -0.04 0.00 0.00 0.02 0.02 0.05 0.00 -0.01 7 1 0.45 0.18 -0.37 0.21 0.06 -0.19 0.32 -0.01 -0.14 8 1 -0.45 0.18 0.37 0.21 -0.06 -0.19 -0.32 -0.01 0.14 9 6 -0.07 -0.02 0.01 -0.02 0.00 0.01 0.07 0.03 -0.01 10 1 0.12 -0.02 0.01 0.06 0.09 -0.03 -0.09 0.07 -0.02 11 1 -0.15 -0.02 -0.19 -0.01 -0.11 -0.09 0.12 0.03 0.14 12 6 0.07 -0.02 -0.01 -0.02 0.00 0.01 -0.07 0.03 0.01 13 1 -0.12 -0.02 -0.01 0.06 -0.09 -0.03 0.09 0.07 0.02 14 1 0.15 -0.02 0.20 -0.01 0.11 -0.09 -0.12 0.03 -0.14 15 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 16 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 20 1 -0.02 -0.06 0.00 -0.35 0.09 0.31 0.30 -0.15 -0.31 21 1 0.01 -0.06 0.00 -0.35 -0.09 0.31 -0.30 -0.15 0.31 22 1 -0.17 -0.01 0.01 -0.35 0.05 0.18 -0.22 0.05 0.21 23 1 0.17 -0.01 -0.01 -0.35 -0.05 0.18 0.22 0.05 -0.21 25 26 27 A A A Frequencies -- 980.7686 982.9064 995.1641 Red. masses -- 1.3121 1.4262 1.8995 Frc consts -- 0.7436 0.8118 1.1083 IR Inten -- 1.7848 6.1681 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 5 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 6 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 7 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.26 0.06 0.14 8 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 9 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 10 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 11 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 12 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 14 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 16 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 17 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 21 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.34 -0.15 0.31 22 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 23 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 28 29 30 A A A Frequencies -- 1058.7346 1060.4022 1071.3825 Red. masses -- 2.1778 1.6519 1.9841 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3203 7.1412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 -0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 0.04 0.01 -0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 -0.04 0.01 0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 5 6 0.03 -0.01 0.05 -0.04 0.02 0.00 -0.06 0.03 -0.09 6 6 0.03 0.01 0.05 0.04 0.02 0.00 0.06 0.03 0.09 7 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 0.04 0.03 -0.04 8 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 -0.04 0.03 0.04 9 6 0.10 0.14 0.07 -0.01 -0.01 0.12 0.03 0.00 -0.04 10 1 0.08 0.18 0.04 0.40 -0.13 0.16 -0.11 -0.04 -0.02 11 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 0.09 0.00 0.15 12 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 -0.03 0.00 0.04 13 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 0.11 -0.04 0.02 14 1 0.08 -0.17 0.08 0.11 -0.07 0.20 -0.09 0.00 -0.15 15 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.03 0.03 0.05 16 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.03 -0.05 17 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 0.06 0.00 18 8 -0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 0.06 0.00 19 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.16 0.00 20 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 -0.56 -0.30 -0.08 21 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 0.56 -0.30 0.08 22 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 0.03 -0.02 -0.02 23 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 -0.03 -0.02 0.02 31 32 33 A A A Frequencies -- 1094.0678 1099.5467 1099.7005 Red. masses -- 1.6001 2.3297 1.7800 Frc consts -- 1.1284 1.6595 1.2683 IR Inten -- 5.1846 7.7830 13.9655 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 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 5 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 6 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 7 1 0.03 0.03 -0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 8 1 0.03 -0.03 -0.16 -0.03 0.00 -0.06 -0.05 0.11 0.16 9 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 10 1 0.06 -0.05 0.05 -0.01 0.04 -0.01 0.08 -0.25 0.10 11 1 -0.05 0.19 -0.01 -0.01 0.03 -0.04 0.23 -0.18 0.22 12 6 0.03 -0.03 0.02 0.01 -0.02 0.01 -0.10 -0.01 -0.02 13 1 0.06 0.05 0.05 -0.01 -0.03 0.00 -0.08 -0.25 -0.10 14 1 -0.05 -0.19 -0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 15 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 16 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 17 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 18 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 19 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 20 1 0.27 0.55 0.16 -0.43 -0.43 -0.28 -0.02 0.12 0.14 21 1 0.27 -0.55 0.16 -0.43 0.42 -0.28 0.01 0.13 -0.14 22 1 -0.02 0.03 -0.01 0.00 0.02 -0.01 0.14 -0.34 0.19 23 1 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.14 -0.34 -0.19 34 35 36 A A A Frequencies -- 1165.4629 1170.7371 1182.0111 Red. masses -- 1.2128 1.1503 1.2222 Frc consts -- 0.9706 0.9289 1.0061 IR Inten -- 1.6759 1.5629 0.7485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 7 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 8 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 9 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 10 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 11 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 12 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 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 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 21 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 22 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 23 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 37 38 39 A A A Frequencies -- 1201.5388 1204.1023 1208.9286 Red. masses -- 1.4139 1.1492 3.0694 Frc consts -- 1.2026 0.9817 2.6430 IR Inten -- 1.1206 33.0410 234.0834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 0.01 0.00 2 6 0.03 0.08 -0.02 0.01 -0.01 0.02 0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.00 4 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 0.01 0.00 5 6 0.02 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.05 0.02 6 6 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.02 7 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 -0.18 0.00 -0.31 8 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 0.18 0.00 0.31 9 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 10 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 0.02 -0.13 0.04 11 1 -0.13 0.12 -0.13 0.01 0.01 0.00 0.03 -0.04 0.01 12 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 13 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 -0.02 -0.13 -0.04 14 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 -0.03 -0.04 -0.01 15 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.12 0.14 -0.10 16 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.12 0.14 0.10 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 20 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 0.33 0.33 0.16 21 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 -0.33 0.33 -0.16 22 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 -0.02 0.14 -0.08 23 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 0.02 0.14 0.08 40 41 42 A A A Frequencies -- 1240.4231 1306.5518 1335.6742 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6938 10.9643 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.06 -0.04 2 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 -0.06 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 0.06 4 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.06 0.04 5 6 0.02 0.01 0.00 0.19 0.08 0.16 0.01 0.01 0.01 6 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 -0.01 0.01 -0.01 7 1 0.17 -0.01 0.20 0.05 0.01 0.02 -0.21 -0.02 -0.30 8 1 0.17 0.01 0.20 -0.05 0.01 -0.02 0.21 -0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 10 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 -0.15 0.22 -0.10 11 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 -0.11 0.21 -0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 13 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 0.15 0.22 0.10 14 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 0.11 0.21 0.07 15 6 0.00 0.00 0.00 -0.08 0.04 -0.05 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.08 0.04 0.05 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 -0.03 -0.04 -0.01 21 1 -0.03 0.00 0.02 0.23 -0.56 0.17 0.03 -0.04 0.01 22 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 0.07 -0.39 0.22 23 1 0.02 0.04 0.03 0.01 0.08 0.05 -0.07 -0.39 -0.22 43 44 45 A A A Frequencies -- 1391.4340 1391.4890 1403.8523 Red. masses -- 1.1131 8.0470 1.4343 Frc consts -- 1.2697 9.1800 1.6655 IR Inten -- 2.6390 207.6072 10.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 7 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 8 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 9 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 10 1 -0.44 -0.24 0.08 -0.15 -0.05 0.01 0.48 0.12 -0.03 11 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.13 0.11 0.17 0.42 12 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.06 13 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 14 1 0.07 -0.25 0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 15 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 20 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 21 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 22 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 23 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 46 47 48 A A A Frequencies -- 1408.2340 1441.3938 1480.0193 Red. masses -- 2.0998 2.3166 5.6586 Frc consts -- 2.4534 2.8358 7.3028 IR Inten -- 1.5278 3.1186 98.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 2 6 0.02 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 7 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 8 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 9 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 10 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 11 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 12 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 13 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 14 1 0.05 0.34 -0.25 0.17 0.30 0.19 0.13 0.16 0.09 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 21 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 22 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 23 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 49 50 51 A A A Frequencies -- 1544.9461 1672.4887 1695.3904 Red. masses -- 4.5387 9.5411 8.4342 Frc consts -- 6.3828 15.7244 14.2835 IR Inten -- 2.8034 13.5576 18.2370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00 6 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 7 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 8 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 9 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 10 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 11 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 12 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 13 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 14 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 15 6 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 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 21 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 22 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 23 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 52 53 54 A A A Frequencies -- 2099.3514 2175.7801 2985.5575 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.7926 199.8076 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 6 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 17 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 18 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0752 3078.3894 3079.2789 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2908 6.3385 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 11 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 12 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.54 14 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4598 3165.4290 3179.5221 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6620 10.5270 46.0138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 2 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 3 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.66 0.07 -0.10 0.69 0.07 0.02 -0.16 -0.02 8 1 0.10 0.70 -0.07 -0.09 -0.65 0.07 -0.02 -0.16 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 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 1 -0.07 -0.08 -0.12 0.08 0.09 0.13 -0.31 -0.35 -0.51 23 1 0.07 -0.08 0.11 0.09 -0.10 0.14 0.31 -0.35 0.51 61 62 63 A A A Frequencies -- 3189.8917 3220.1491 3226.9596 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8808 52.8126 86.2401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 6 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 7 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.01 -0.02 0.02 0.27 -0.41 0.49 -0.27 0.42 -0.50 21 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 -0.27 -0.41 -0.49 22 1 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 23 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 -- 1434.836532103.223982772.49760 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85808 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.76 163.46 239.38 270.56 (Kelvin) 319.09 347.37 489.67 564.42 643.89 708.41 790.84 839.10 864.10 975.28 1004.75 1053.64 1112.68 1151.50 1153.65 1265.67 1288.92 1401.38 1411.11 1414.18 1431.82 1523.28 1525.68 1541.48 1574.12 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.38 1784.69 1879.83 1921.73 2001.96 2002.04 2019.83 2026.13 2073.84 2129.42 2222.83 2406.34 2439.29 3020.49 3130.46 4295.55 4327.94 4429.11 4430.39 4552.95 4554.34 4574.62 4589.54 4633.07 4642.87 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340038D-68 -68.468472 -157.654483 Total V=0 0.421665D+17 16.624968 38.280403 Vib (Bot) 0.351630D-82 -82.453914 -189.857153 Vib (Bot) 1 0.330651D+01 0.519370 1.195893 Vib (Bot) 2 0.183230D+01 0.262996 0.605570 Vib (Bot) 3 0.180136D+01 0.255602 0.588544 Vib (Bot) 4 0.121267D+01 0.083743 0.192825 Vib (Bot) 5 0.106507D+01 0.027377 0.063039 Vib (Bot) 6 0.891220D+00 -0.050015 -0.115164 Vib (Bot) 7 0.811608D+00 -0.090654 -0.208738 Vib (Bot) 8 0.545474D+00 -0.263226 -0.606100 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383957D+00 -0.415718 -0.957226 Vib (Bot) 11 0.336051D+00 -0.473595 -1.090493 Vib (Bot) 12 0.285601D+00 -0.544240 -1.253160 Vib (Bot) 13 0.260446D+00 -0.584282 -1.345358 Vib (Bot) 14 0.248475D+00 -0.604717 -1.392412 Vib (V=0) 0.436040D+03 2.639526 6.077733 Vib (V=0) 1 0.384410D+01 0.584795 1.346539 Vib (V=0) 2 0.239929D+01 0.380083 0.875174 Vib (V=0) 3 0.236947D+01 0.374651 0.862666 Vib (V=0) 4 0.181170D+01 0.258087 0.594268 Vib (V=0) 5 0.167659D+01 0.224427 0.516763 Vib (V=0) 6 0.152190D+01 0.182385 0.419957 Vib (V=0) 7 0.145326D+01 0.162344 0.373810 Vib (V=0) 8 0.123996D+01 0.093408 0.215080 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122585 Vib (V=0) 11 0.110244D+01 0.042354 0.097523 Vib (V=0) 12 0.107582D+01 0.031739 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015126 13.850339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003173 0.000007244 0.000005040 2 6 0.000006179 0.000000792 -0.000007938 3 6 0.000004131 0.000006565 -0.000014555 4 6 -0.000008722 -0.000017437 0.000009327 5 6 0.000005912 0.000005274 0.000011352 6 6 0.000005949 0.000002036 -0.000006715 7 1 -0.000002539 0.000003071 0.000001720 8 1 0.000000408 0.000003508 -0.000001031 9 6 0.000001589 -0.000003401 -0.000002369 10 1 -0.000000195 -0.000001193 -0.000000208 11 1 0.000000117 0.000001175 -0.000000975 12 6 -0.000005353 -0.000002101 0.000004769 13 1 -0.000000503 0.000000353 0.000000108 14 1 -0.000000127 -0.000000365 -0.000000283 15 6 -0.000000555 0.000002002 -0.000004620 16 6 0.000001657 -0.000001809 0.000003855 17 8 0.000000754 0.000000138 0.000000598 18 8 -0.000000611 0.000000096 -0.000000997 19 8 -0.000000537 0.000000355 0.000000937 20 1 -0.000002089 -0.000000502 -0.000003302 21 1 -0.000002382 -0.000005732 0.000002760 22 1 0.000000071 0.000000374 0.000000992 23 1 0.000000021 -0.000000444 0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017437 RMS 0.000004557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016255 RMS 0.000001891 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04552 0.00097 0.00283 0.00676 0.00686 Eigenvalues --- 0.00806 0.00981 0.00989 0.01198 0.01267 Eigenvalues --- 0.01363 0.01377 0.01854 0.01962 0.02068 Eigenvalues --- 0.02560 0.02745 0.02959 0.03163 0.03317 Eigenvalues --- 0.03379 0.03401 0.04514 0.05648 0.05776 Eigenvalues --- 0.06473 0.07024 0.07161 0.07479 0.07686 Eigenvalues --- 0.08125 0.10038 0.10961 0.11064 0.11387 Eigenvalues --- 0.13622 0.13887 0.16681 0.16690 0.24496 Eigenvalues --- 0.28133 0.28682 0.29666 0.30643 0.31397 Eigenvalues --- 0.31566 0.31734 0.33156 0.34391 0.35190 Eigenvalues --- 0.35889 0.36030 0.38688 0.38885 0.40176 Eigenvalues --- 0.40301 0.43942 0.49434 0.53363 0.59124 Eigenvalues --- 0.66901 1.17462 1.18354 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 0.43095 0.43095 0.24857 0.24855 0.16700 R12 D64 D67 D65 D56 1 0.16698 -0.15087 0.15086 0.13570 -0.13570 Angle between quadratic step and forces= 79.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00001 0.00000 0.00000 0.00000 2.63249 R2 2.64041 -0.00001 0.00000 -0.00001 -0.00001 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08625 0.00000 0.00000 0.00007 0.00007 4.08632 R5 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R6 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R7 4.53394 0.00000 0.00000 0.00006 0.00006 4.53400 R8 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R9 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 R10 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R11 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R12 4.53391 0.00000 0.00000 0.00009 0.00009 4.53400 R13 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R14 2.66168 -0.00001 0.00000 -0.00002 -0.00002 2.66166 R15 4.83922 0.00000 0.00000 0.00004 0.00004 4.83925 R16 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R17 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R18 4.83923 0.00000 0.00000 0.00002 0.00002 4.83925 R19 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R21 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R22 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R25 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R28 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R29 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68866 0.00000 0.00000 -0.00005 -0.00005 1.68861 A5 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A6 2.09300 0.00000 0.00000 0.00002 0.00002 2.09302 A7 2.15923 0.00000 0.00000 -0.00006 -0.00006 2.15917 A8 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A9 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A10 1.42430 0.00000 0.00000 -0.00004 -0.00004 1.42425 A11 1.44854 0.00000 0.00000 0.00004 0.00004 1.44858 A12 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A13 2.09394 0.00000 0.00000 -0.00003 -0.00003 2.09392 A14 2.09301 0.00000 0.00000 0.00001 0.00001 2.09302 A15 2.15919 0.00000 0.00000 -0.00002 -0.00002 2.15917 A16 1.65524 0.00000 0.00000 -0.00004 -0.00004 1.65520 A17 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A18 1.42421 0.00000 0.00000 0.00004 0.00004 1.42425 A19 1.44864 0.00000 0.00000 -0.00007 -0.00007 1.44858 A20 2.06325 0.00000 0.00000 0.00002 0.00002 2.06326 A21 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A22 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A23 1.87756 0.00000 0.00000 0.00002 0.00002 1.87757 A24 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A25 2.31784 0.00000 0.00000 0.00001 0.00001 2.31785 A26 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A27 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A28 1.56839 0.00000 0.00000 0.00005 0.00005 1.56844 A29 1.28972 0.00000 0.00000 -0.00003 -0.00003 1.28968 A30 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A31 1.87759 0.00000 0.00000 -0.00001 -0.00001 1.87757 A32 1.74580 0.00000 0.00000 -0.00008 -0.00008 1.74572 A33 2.31787 0.00000 0.00000 -0.00002 -0.00002 2.31785 A34 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A35 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A36 1.56855 0.00000 0.00000 -0.00011 -0.00011 1.56844 A37 1.28961 0.00000 0.00000 0.00007 0.00007 1.28968 A38 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A39 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A40 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A41 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A42 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A43 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A44 1.90376 0.00000 0.00000 0.00002 0.00002 1.90377 A45 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A46 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A47 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A48 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A49 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A50 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A51 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A52 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A53 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A54 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A55 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A56 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A57 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 D1 -1.14985 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D2 -2.95360 0.00000 0.00000 0.00003 0.00003 -2.95357 D3 0.58782 0.00000 0.00000 -0.00004 -0.00004 0.58778 D4 -1.19953 0.00000 0.00000 -0.00007 -0.00007 -1.19960 D5 1.82217 0.00000 0.00000 -0.00001 -0.00001 1.82216 D6 0.01841 0.00000 0.00000 0.00004 0.00004 0.01845 D7 -2.72335 0.00000 0.00000 -0.00004 -0.00004 -2.72339 D8 1.77248 0.00000 0.00000 -0.00006 -0.00006 1.77242 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 2.97272 0.00000 0.00000 0.00002 0.00002 2.97273 D11 -2.97272 0.00000 0.00000 -0.00002 -0.00002 -2.97273 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 1.00391 0.00000 0.00000 0.00011 0.00011 1.00402 D14 -0.94308 0.00000 0.00000 0.00009 0.00009 -0.94299 D15 -1.10683 0.00000 0.00000 0.00009 0.00009 -1.10674 D16 -3.05382 0.00000 0.00000 0.00008 0.00008 -3.05374 D17 -0.56224 0.00000 0.00000 0.00004 0.00004 -0.56220 D18 -2.72219 0.00000 0.00000 0.00005 0.00005 -2.72214 D19 1.54479 0.00000 0.00000 0.00005 0.00005 1.54484 D20 1.19448 0.00000 0.00000 -0.00002 -0.00002 1.19446 D21 -0.96547 0.00000 0.00000 -0.00001 -0.00001 -0.96548 D22 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D23 2.96483 0.00000 0.00000 -0.00004 -0.00004 2.96480 D24 0.80488 0.00000 0.00000 -0.00002 -0.00002 0.80486 D25 -1.21132 0.00000 0.00000 -0.00002 -0.00002 -1.21134 D26 1.62058 0.00000 0.00000 -0.00001 -0.00001 1.62057 D27 -0.53937 0.00000 0.00000 0.00000 0.00000 -0.53937 D28 -2.55558 0.00000 0.00000 0.00001 0.00001 -2.55557 D29 1.14984 0.00000 0.00000 0.00002 0.00002 1.14986 D30 -1.82216 0.00000 0.00000 -0.00001 -0.00001 -1.82216 D31 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D32 -0.01842 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D33 -0.58784 0.00000 0.00000 0.00006 0.00006 -0.58778 D34 2.72335 0.00000 0.00000 0.00004 0.00004 2.72339 D35 1.19963 0.00000 0.00000 -0.00003 -0.00003 1.19960 D36 -1.77237 0.00000 0.00000 -0.00006 -0.00006 -1.77242 D37 -1.00411 0.00000 0.00000 0.00009 0.00009 -1.00402 D38 0.94293 0.00000 0.00000 0.00006 0.00006 0.94299 D39 1.10664 0.00000 0.00000 0.00009 0.00009 1.10674 D40 3.05368 0.00000 0.00000 0.00006 0.00006 3.05374 D41 2.72222 0.00000 0.00000 -0.00008 -0.00008 2.72214 D42 -1.54476 0.00000 0.00000 -0.00009 -0.00009 -1.54484 D43 0.56227 0.00000 0.00000 -0.00006 -0.00006 0.56220 D44 0.96553 0.00000 0.00000 -0.00005 -0.00005 0.96548 D45 2.98174 0.00000 0.00000 -0.00006 -0.00006 2.98168 D46 -1.19442 0.00000 0.00000 -0.00004 -0.00004 -1.19446 D47 -0.80483 0.00000 0.00000 -0.00003 -0.00003 -0.80486 D48 1.21138 0.00000 0.00000 -0.00004 -0.00004 1.21134 D49 -2.96478 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D50 0.53939 0.00000 0.00000 -0.00002 -0.00002 0.53937 D51 2.55560 0.00000 0.00000 -0.00003 -0.00003 2.55557 D52 -1.62056 0.00000 0.00000 -0.00001 -0.00001 -1.62057 D53 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D54 -0.00814 0.00000 0.00000 -0.00017 -0.00017 -0.00832 D55 -1.86265 0.00000 0.00000 -0.00001 -0.00001 -1.86265 D56 1.77235 0.00000 0.00000 -0.00007 -0.00007 1.77228 D57 0.00848 0.00000 0.00000 -0.00016 -0.00016 0.00832 D58 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D59 -1.85427 0.00000 0.00000 -0.00007 -0.00007 -1.85434 D60 1.78072 0.00000 0.00000 -0.00013 -0.00013 1.78060 D61 1.86273 0.00000 0.00000 -0.00007 -0.00007 1.86265 D62 1.85448 0.00000 0.00000 -0.00014 -0.00014 1.85434 D63 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D64 -2.64821 0.00000 0.00000 -0.00004 -0.00004 -2.64825 D65 -1.77217 0.00000 0.00000 -0.00011 -0.00011 -1.77228 D66 -1.78041 0.00000 0.00000 -0.00018 -0.00018 -1.78060 D67 2.64827 0.00000 0.00000 -0.00002 -0.00002 2.64825 D68 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D69 -1.20256 0.00000 0.00000 0.00002 0.00002 -1.20254 D70 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D71 3.12578 0.00000 0.00000 -0.00001 -0.00001 3.12578 D72 -0.00564 0.00000 0.00000 -0.00002 -0.00002 -0.00566 D73 -0.79742 0.00000 0.00000 0.00003 0.00003 -0.79739 D74 2.35434 0.00000 0.00000 0.00001 0.00001 2.35436 D75 0.44406 0.00000 0.00000 0.00003 0.00003 0.44409 D76 -2.68736 0.00000 0.00000 0.00001 0.00001 -2.68735 D77 1.20247 0.00000 0.00000 0.00006 0.00006 1.20254 D78 -1.94925 0.00000 0.00000 0.00004 0.00004 -1.94921 D79 -3.12579 0.00000 0.00000 0.00002 0.00002 -3.12578 D80 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D81 0.79731 0.00000 0.00000 0.00008 0.00008 0.79739 D82 -2.35441 0.00000 0.00000 0.00005 0.00005 -2.35436 D83 -0.44415 0.00000 0.00000 0.00006 0.00006 -0.44409 D84 2.68732 0.00000 0.00000 0.00003 0.00003 2.68735 D85 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D86 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D87 -2.09102 0.00000 0.00000 -0.00001 -0.00001 -2.09103 D88 -2.16126 0.00000 0.00000 0.00001 0.00001 -2.16125 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D91 2.09101 0.00000 0.00000 0.00002 0.00002 2.09103 D92 -2.03092 0.00000 0.00000 0.00001 0.00001 -2.03091 D93 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D94 0.00919 0.00000 0.00000 0.00002 0.00002 0.00921 D95 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D96 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00921 D97 3.12437 0.00000 0.00000 -0.00003 -0.00003 3.12435 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.506453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,22) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.393 -DE/DX = 0.0 ! ! R9 R(3,6) 2.1624 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R12 R(3,21) 2.3992 -DE/DX = 0.0 ! ! R13 R(4,23) 1.1006 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R15 R(5,8) 2.5608 -DE/DX = 0.0 ! ! R16 R(5,15) 1.4892 -DE/DX = 0.0 ! ! R17 R(5,20) 1.0929 -DE/DX = 0.0 ! ! R18 R(6,7) 2.5608 -DE/DX = 0.0 ! ! R19 R(6,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(6,21) 1.0929 -DE/DX = 0.0 ! ! R21 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R22 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R23 R(9,12) 1.523 -DE/DX = 0.0 ! ! R24 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R25 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R26 R(15,17) 1.2206 -DE/DX = 0.0 ! ! R27 R(15,19) 1.409 -DE/DX = 0.0 ! ! R28 R(16,18) 1.2206 -DE/DX = 0.0 ! ! R29 R(16,19) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2168 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.7309 -DE/DX = 0.0 ! ! A3 A(4,1,22) 120.3284 -DE/DX = 0.0 ! ! A4 A(1,2,5) 96.7532 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9723 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.9201 -DE/DX = 0.0 ! ! A7 A(1,2,20) 123.715 -DE/DX = 0.0 ! ! A8 A(5,2,12) 94.8362 -DE/DX = 0.0 ! ! A9 A(8,2,12) 116.2576 -DE/DX = 0.0 ! ! A10 A(8,2,20) 81.6062 -DE/DX = 0.0 ! ! A11 A(12,2,20) 82.9952 -DE/DX = 0.0 ! ! A12 A(4,3,6) 96.7506 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.9742 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.9208 -DE/DX = 0.0 ! ! A15 A(4,3,21) 123.7124 -DE/DX = 0.0 ! ! A16 A(6,3,9) 94.8382 -DE/DX = 0.0 ! ! A17 A(7,3,9) 116.2553 -DE/DX = 0.0 ! ! A18 A(7,3,21) 81.6012 -DE/DX = 0.0 ! ! A19 A(9,3,21) 83.0011 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.2154 -DE/DX = 0.0 ! ! A21 A(1,4,23) 120.3289 -DE/DX = 0.0 ! ! A22 A(3,4,23) 120.7317 -DE/DX = 0.0 ! ! A23 A(2,5,6) 107.5761 -DE/DX = 0.0 ! ! A24 A(2,5,15) 100.0211 -DE/DX = 0.0 ! ! A25 A(6,5,8) 132.8025 -DE/DX = 0.0 ! ! A26 A(6,5,15) 106.9984 -DE/DX = 0.0 ! ! A27 A(6,5,20) 126.1487 -DE/DX = 0.0 ! ! A28 A(8,5,15) 89.862 -DE/DX = 0.0 ! ! A29 A(8,5,20) 73.8953 -DE/DX = 0.0 ! ! A30 A(15,5,20) 120.5104 -DE/DX = 0.0 ! ! A31 A(3,6,5) 107.5778 -DE/DX = 0.0 ! ! A32 A(3,6,16) 100.0268 -DE/DX = 0.0 ! ! A33 A(5,6,7) 132.8041 -DE/DX = 0.0 ! ! A34 A(5,6,16) 106.9983 -DE/DX = 0.0 ! ! A35 A(5,6,21) 126.1486 -DE/DX = 0.0 ! ! A36 A(7,6,16) 89.8712 -DE/DX = 0.0 ! ! A37 A(7,6,21) 73.8891 -DE/DX = 0.0 ! ! A38 A(16,6,21) 120.508 -DE/DX = 0.0 ! ! A39 A(3,9,10) 110.0824 -DE/DX = 0.0 ! ! A40 A(3,9,11) 107.4557 -DE/DX = 0.0 ! ! A41 A(3,9,12) 113.56 -DE/DX = 0.0 ! ! A42 A(10,9,11) 106.4393 -DE/DX = 0.0 ! ! A43 A(10,9,12) 109.9455 -DE/DX = 0.0 ! ! A44 A(11,9,12) 109.0773 -DE/DX = 0.0 ! ! A45 A(2,12,9) 113.559 -DE/DX = 0.0 ! ! A46 A(2,12,13) 110.0831 -DE/DX = 0.0 ! ! A47 A(2,12,14) 107.4559 -DE/DX = 0.0 ! ! A48 A(9,12,13) 109.9454 -DE/DX = 0.0 ! ! A49 A(9,12,14) 109.078 -DE/DX = 0.0 ! ! A50 A(13,12,14) 106.4389 -DE/DX = 0.0 ! ! A51 A(5,15,17) 134.7616 -DE/DX = 0.0 ! ! A52 A(5,15,19) 109.0178 -DE/DX = 0.0 ! ! A53 A(17,15,19) 116.2183 -DE/DX = 0.0 ! ! A54 A(6,16,18) 134.7617 -DE/DX = 0.0 ! ! A55 A(6,16,19) 109.018 -DE/DX = 0.0 ! ! A56 A(18,16,19) 116.2182 -DE/DX = 0.0 ! ! A57 A(15,19,16) 107.9646 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.8814 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -169.229 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 33.6796 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) -68.7282 -DE/DX = 0.0 ! ! D5 D(22,1,2,5) 104.4026 -DE/DX = 0.0 ! ! D6 D(22,1,2,8) 1.055 -DE/DX = 0.0 ! ! D7 D(22,1,2,12) -156.0364 -DE/DX = 0.0 ! ! D8 D(22,1,2,20) 101.5558 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,4,23) 170.324 -DE/DX = 0.0 ! ! D11 D(22,1,4,3) -170.3241 -DE/DX = 0.0 ! ! D12 D(22,1,4,23) -0.0005 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 57.52 -DE/DX = 0.0 ! ! D14 D(1,2,5,15) -54.0345 -DE/DX = 0.0 ! ! D15 D(12,2,5,6) -63.4166 -DE/DX = 0.0 ! ! D16 D(12,2,5,15) -174.9711 -DE/DX = 0.0 ! ! D17 D(1,2,12,9) -32.214 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -155.97 -DE/DX = 0.0 ! ! D19 D(1,2,12,14) 88.5099 -DE/DX = 0.0 ! ! D20 D(5,2,12,9) 68.4385 -DE/DX = 0.0 ! ! D21 D(5,2,12,13) -55.3175 -DE/DX = 0.0 ! ! D22 D(5,2,12,14) -170.8375 -DE/DX = 0.0 ! ! D23 D(8,2,12,9) 169.8723 -DE/DX = 0.0 ! ! D24 D(8,2,12,13) 46.1163 -DE/DX = 0.0 ! ! D25 D(8,2,12,14) -69.4037 -DE/DX = 0.0 ! ! D26 D(20,2,12,9) 92.8521 -DE/DX = 0.0 ! ! D27 D(20,2,12,13) -30.9039 -DE/DX = 0.0 ! ! D28 D(20,2,12,14) -146.4239 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 65.8812 -DE/DX = 0.0 ! ! D30 D(6,3,4,23) -104.4018 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 169.2274 -DE/DX = 0.0 ! ! D32 D(7,3,4,23) -1.0556 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -33.6808 -DE/DX = 0.0 ! ! D34 D(9,3,4,23) 156.0362 -DE/DX = 0.0 ! ! D35 D(21,3,4,1) 68.7339 -DE/DX = 0.0 ! ! D36 D(21,3,4,23) -101.5491 -DE/DX = 0.0 ! ! D37 D(4,3,6,5) -57.5314 -DE/DX = 0.0 ! ! D38 D(4,3,6,16) 54.0259 -DE/DX = 0.0 ! ! D39 D(9,3,6,5) 63.4059 -DE/DX = 0.0 ! ! D40 D(9,3,6,16) 174.9632 -DE/DX = 0.0 ! ! D41 D(4,3,9,10) 155.9719 -DE/DX = 0.0 ! ! D42 D(4,3,9,11) -88.5081 -DE/DX = 0.0 ! ! D43 D(4,3,9,12) 32.2156 -DE/DX = 0.0 ! ! D44 D(6,3,9,10) 55.3211 -DE/DX = 0.0 ! ! D45 D(6,3,9,11) 170.8411 -DE/DX = 0.0 ! ! D46 D(6,3,9,12) -68.4352 -DE/DX = 0.0 ! ! D47 D(7,3,9,10) -46.1131 -DE/DX = 0.0 ! ! D48 D(7,3,9,11) 69.4069 -DE/DX = 0.0 ! ! D49 D(7,3,9,12) -169.8694 -DE/DX = 0.0 ! ! D50 D(21,3,9,10) 30.905 -DE/DX = 0.0 ! ! D51 D(21,3,9,11) 146.4251 -DE/DX = 0.0 ! ! D52 D(21,3,9,12) -92.8513 -DE/DX = 0.0 ! ! D53 D(2,5,6,3) 0.0059 -DE/DX = 0.0 ! ! D54 D(2,5,6,7) -0.4666 -DE/DX = 0.0 ! ! D55 D(2,5,6,16) -106.7218 -DE/DX = 0.0 ! ! D56 D(2,5,6,21) 101.5482 -DE/DX = 0.0 ! ! D57 D(8,5,6,3) 0.4858 -DE/DX = 0.0 ! ! D58 D(8,5,6,7) 0.0133 -DE/DX = 0.0 ! ! D59 D(8,5,6,16) -106.242 -DE/DX = 0.0 ! ! D60 D(8,5,6,21) 102.028 -DE/DX = 0.0 ! ! D61 D(15,5,6,3) 106.7265 -DE/DX = 0.0 ! ! D62 D(15,5,6,7) 106.254 -DE/DX = 0.0 ! ! D63 D(15,5,6,16) -0.0012 -DE/DX = 0.0 ! ! D64 D(15,5,6,21) -151.7312 -DE/DX = 0.0 ! ! D65 D(20,5,6,3) -101.5377 -DE/DX = 0.0 ! ! D66 D(20,5,6,7) -102.0102 -DE/DX = 0.0 ! ! D67 D(20,5,6,16) 151.7346 -DE/DX = 0.0 ! ! D68 D(20,5,6,21) 0.0045 -DE/DX = 0.0 ! ! D69 D(2,5,15,17) -68.9015 -DE/DX = 0.0 ! ! D70 D(2,5,15,19) 111.6815 -DE/DX = 0.0 ! ! D71 D(6,5,15,17) 179.0941 -DE/DX = 0.0 ! ! D72 D(6,5,15,19) -0.323 -DE/DX = 0.0 ! ! D73 D(8,5,15,17) -45.689 -DE/DX = 0.0 ! ! D74 D(8,5,15,19) 134.894 -DE/DX = 0.0 ! ! D75 D(20,5,15,17) 25.4427 -DE/DX = 0.0 ! ! D76 D(20,5,15,19) -153.9744 -DE/DX = 0.0 ! ! D77 D(3,6,16,18) 68.8967 -DE/DX = 0.0 ! ! D78 D(3,6,16,19) -111.6836 -DE/DX = 0.0 ! ! D79 D(5,6,16,18) -179.0946 -DE/DX = 0.0 ! ! D80 D(5,6,16,19) 0.325 -DE/DX = 0.0 ! ! D81 D(7,6,16,18) 45.6827 -DE/DX = 0.0 ! ! D82 D(7,6,16,19) -134.8976 -DE/DX = 0.0 ! ! D83 D(21,6,16,18) -25.4479 -DE/DX = 0.0 ! ! D84 D(21,6,16,19) 153.9718 -DE/DX = 0.0 ! ! D85 D(3,9,12,2) -0.0004 -DE/DX = 0.0 ! ! D86 D(3,9,12,13) 123.8306 -DE/DX = 0.0 ! ! D87 D(3,9,12,14) -119.8068 -DE/DX = 0.0 ! ! D88 D(10,9,12,2) -123.8312 -DE/DX = 0.0 ! ! D89 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D90 D(10,9,12,14) 116.3624 -DE/DX = 0.0 ! ! D91 D(11,9,12,2) 119.806 -DE/DX = 0.0 ! ! D92 D(11,9,12,13) -116.3631 -DE/DX = 0.0 ! ! D93 D(11,9,12,14) -0.0004 -DE/DX = 0.0 ! ! D94 D(5,15,19,16) 0.5265 -DE/DX = 0.0 ! ! D95 D(17,15,19,16) -179.0121 -DE/DX = 0.0 ! ! D96 D(6,16,19,15) -0.5273 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 10.8 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:13:28 2013.