Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65250/Gau-29553.inp -scrdir=/home/scan-user-1/run/65250/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29554. 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 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861482.cx1b/rwf ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.14627 -1.58701 1.10877 C -0.65141 -0.4097 0.63963 C -0.66184 -0.42471 -0.70889 C 0.12871 -1.61231 -1.16398 O 0.60195 -2.2915 -0.02349 H -1.10854 0.28804 1.34206 H -1.12988 0.2573 -1.41952 O 0.42536 -2.07835 -2.24783 O 0.45972 -2.02886 2.19801 C -0.17684 1.1286 0.75063 C -1.32604 1.05474 1.43981 C -1.33616 1.0486 -1.37764 C -0.18204 1.12537 -0.69706 H -1.3529 1.04538 -2.47859 H 0.78984 1.18787 -1.20839 H 0.79867 1.19349 1.25468 H -1.33487 1.0564 2.54086 C -2.65815 0.96615 0.79692 H -3.28093 1.82879 1.164 H -3.1628 0.03071 1.16713 C -2.66364 0.96314 -0.72481 H -3.28867 1.82462 -1.09082 H -3.17136 0.02648 -1.08766 The following ModRedundant input section has been read: B 2 11 F B 3 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,5) 1.4092 estimate D2E/DX2 ! ! R3 R(1,9) 1.2165 estimate D2E/DX2 ! ! R4 R(2,3) 1.3486 estimate D2E/DX2 ! ! R5 R(2,6) 1.0905 estimate D2E/DX2 ! ! R6 R(2,10) 1.6137 estimate D2E/DX2 ! ! R7 R(2,11) 1.8 Frozen ! ! R8 R(3,4) 1.4975 estimate D2E/DX2 ! ! R9 R(3,7) 1.0905 estimate D2E/DX2 ! ! R10 R(3,12) 1.7529 Frozen ! ! R11 R(3,13) 1.6227 estimate D2E/DX2 ! ! R12 R(4,5) 1.4092 estimate D2E/DX2 ! ! R13 R(4,8) 1.2165 estimate D2E/DX2 ! ! R14 R(6,10) 1.3872 estimate D2E/DX2 ! ! R15 R(6,11) 0.8029 estimate D2E/DX2 ! ! R16 R(7,12) 0.8188 estimate D2E/DX2 ! ! R17 R(10,11) 1.342 estimate D2E/DX2 ! ! R18 R(10,13) 1.4477 estimate D2E/DX2 ! ! R19 R(10,16) 1.1 estimate D2E/DX2 ! ! R20 R(11,17) 1.1011 estimate D2E/DX2 ! ! R21 R(11,18) 1.4818 estimate D2E/DX2 ! ! R22 R(12,13) 1.342 estimate D2E/DX2 ! ! R23 R(12,14) 1.1011 estimate D2E/DX2 ! ! R24 R(12,21) 1.4818 estimate D2E/DX2 ! ! R25 R(13,15) 1.1 estimate D2E/DX2 ! ! R26 R(18,19) 1.1255 estimate D2E/DX2 ! ! R27 R(18,20) 1.1255 estimate D2E/DX2 ! ! R28 R(18,21) 1.5217 estimate D2E/DX2 ! ! R29 R(21,22) 1.1255 estimate D2E/DX2 ! ! R30 R(21,23) 1.1255 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.2733 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.6932 estimate D2E/DX2 ! ! A3 A(5,1,9) 117.0335 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9764 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.6363 estimate D2E/DX2 ! ! A6 A(1,2,10) 124.8384 estimate D2E/DX2 ! ! A7 A(3,2,6) 130.3873 estimate D2E/DX2 ! ! A8 A(3,2,10) 94.6841 estimate D2E/DX2 ! ! A9 A(2,3,4) 107.9764 estimate D2E/DX2 ! ! A10 A(2,3,7) 130.3873 estimate D2E/DX2 ! ! A11 A(2,3,13) 88.8423 estimate D2E/DX2 ! ! A12 A(4,3,7) 121.6363 estimate D2E/DX2 ! ! A13 A(4,3,13) 127.1352 estimate D2E/DX2 ! ! A14 A(7,3,13) 62.2398 estimate D2E/DX2 ! ! A15 A(3,4,5) 108.2733 estimate D2E/DX2 ! ! A16 A(3,4,8) 134.6932 estimate D2E/DX2 ! ! A17 A(5,4,8) 117.0335 estimate D2E/DX2 ! ! A18 A(1,5,4) 107.5007 estimate D2E/DX2 ! ! A19 A(2,6,11) 143.4108 estimate D2E/DX2 ! ! A20 A(3,7,12) 132.7797 estimate D2E/DX2 ! ! A21 A(2,10,11) 74.3967 estimate D2E/DX2 ! ! A22 A(2,10,13) 85.8729 estimate D2E/DX2 ! ! A23 A(2,10,16) 110.4009 estimate D2E/DX2 ! ! A24 A(6,10,13) 114.9972 estimate D2E/DX2 ! ! A25 A(6,10,16) 115.8503 estimate D2E/DX2 ! ! A26 A(11,10,13) 120.6858 estimate D2E/DX2 ! ! A27 A(11,10,16) 121.8266 estimate D2E/DX2 ! ! A28 A(13,10,16) 117.4876 estimate D2E/DX2 ! ! A29 A(6,11,17) 97.2007 estimate D2E/DX2 ! ! A30 A(6,11,18) 97.6783 estimate D2E/DX2 ! ! A31 A(10,11,17) 121.3522 estimate D2E/DX2 ! ! A32 A(10,11,18) 123.3878 estimate D2E/DX2 ! ! A33 A(17,11,18) 115.2601 estimate D2E/DX2 ! ! A34 A(7,12,13) 82.2165 estimate D2E/DX2 ! ! A35 A(7,12,14) 87.1254 estimate D2E/DX2 ! ! A36 A(7,12,21) 101.0982 estimate D2E/DX2 ! ! A37 A(13,12,14) 121.3522 estimate D2E/DX2 ! ! A38 A(13,12,21) 123.3878 estimate D2E/DX2 ! ! A39 A(14,12,21) 115.26 estimate D2E/DX2 ! ! A40 A(3,13,10) 90.6006 estimate D2E/DX2 ! ! A41 A(3,13,12) 71.7831 estimate D2E/DX2 ! ! A42 A(3,13,15) 108.1884 estimate D2E/DX2 ! ! A43 A(10,13,12) 120.6858 estimate D2E/DX2 ! ! A44 A(10,13,15) 117.4877 estimate D2E/DX2 ! ! A45 A(12,13,15) 121.8265 estimate D2E/DX2 ! ! A46 A(11,18,19) 108.0663 estimate D2E/DX2 ! ! A47 A(11,18,20) 108.0635 estimate D2E/DX2 ! ! A48 A(11,18,21) 115.9264 estimate D2E/DX2 ! ! A49 A(19,18,20) 106.3578 estimate D2E/DX2 ! ! A50 A(19,18,21) 109.0059 estimate D2E/DX2 ! ! A51 A(20,18,21) 109.0058 estimate D2E/DX2 ! ! A52 A(12,21,18) 115.9265 estimate D2E/DX2 ! ! A53 A(12,21,22) 108.0646 estimate D2E/DX2 ! ! A54 A(12,21,23) 108.0652 estimate D2E/DX2 ! ! A55 A(18,21,22) 109.0067 estimate D2E/DX2 ! ! A56 A(18,21,23) 109.0049 estimate D2E/DX2 ! ! A57 A(22,21,23) 106.3579 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.006 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9687 estimate D2E/DX2 ! ! D3 D(5,1,2,10) -109.3011 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.9897 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 0.0271 estimate D2E/DX2 ! ! D6 D(9,1,2,10) 70.6947 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0097 estimate D2E/DX2 ! ! D8 D(9,1,5,4) -179.9869 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -179.9583 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -128.9214 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 179.9583 estimate D2E/DX2 ! ! D13 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D14 D(6,2,3,13) 51.0368 estimate D2E/DX2 ! ! D15 D(10,2,3,4) 128.9896 estimate D2E/DX2 ! ! D16 D(10,2,3,7) -50.9686 estimate D2E/DX2 ! ! D17 D(10,2,3,13) 0.0682 estimate D2E/DX2 ! ! D18 D(1,2,6,11) 149.1567 estimate D2E/DX2 ! ! D19 D(3,2,6,11) -30.7967 estimate D2E/DX2 ! ! D20 D(1,2,10,11) -120.8732 estimate D2E/DX2 ! ! D21 D(1,2,10,13) 115.6647 estimate D2E/DX2 ! ! D22 D(1,2,10,16) -2.1678 estimate D2E/DX2 ! ! D23 D(3,2,10,11) 123.3854 estimate D2E/DX2 ! ! D24 D(3,2,10,13) -0.0766 estimate D2E/DX2 ! ! D25 D(3,2,10,16) -117.9092 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 0.006 estimate D2E/DX2 ! ! D27 D(2,3,4,8) -179.9897 estimate D2E/DX2 ! ! D28 D(7,3,4,5) 179.9687 estimate D2E/DX2 ! ! D29 D(7,3,4,8) -0.0271 estimate D2E/DX2 ! ! D30 D(13,3,4,5) 102.6599 estimate D2E/DX2 ! ! D31 D(13,3,4,8) -77.3359 estimate D2E/DX2 ! ! D32 D(2,3,7,12) 26.5642 estimate D2E/DX2 ! ! D33 D(4,3,7,12) -153.3892 estimate D2E/DX2 ! ! D34 D(13,3,7,12) -34.8982 estimate D2E/DX2 ! ! D35 D(2,3,13,10) -0.0758 estimate D2E/DX2 ! ! D36 D(2,3,13,12) -122.3409 estimate D2E/DX2 ! ! D37 D(2,3,13,15) 119.219 estimate D2E/DX2 ! ! D38 D(4,3,13,10) -111.9091 estimate D2E/DX2 ! ! D39 D(4,3,13,12) 125.8259 estimate D2E/DX2 ! ! D40 D(4,3,13,15) 7.3857 estimate D2E/DX2 ! ! D41 D(7,3,13,10) 137.9129 estimate D2E/DX2 ! ! D42 D(7,3,13,12) 15.6478 estimate D2E/DX2 ! ! D43 D(7,3,13,15) -102.7923 estimate D2E/DX2 ! ! D44 D(3,4,5,1) -0.0097 estimate D2E/DX2 ! ! D45 D(8,4,5,1) 179.9869 estimate D2E/DX2 ! ! D46 D(2,6,11,17) -157.8652 estimate D2E/DX2 ! ! D47 D(2,6,11,18) 85.3241 estimate D2E/DX2 ! ! D48 D(3,7,12,13) 38.1581 estimate D2E/DX2 ! ! D49 D(3,7,12,14) 160.3435 estimate D2E/DX2 ! ! D50 D(3,7,12,21) -84.4706 estimate D2E/DX2 ! ! D51 D(2,10,11,17) 104.6344 estimate D2E/DX2 ! ! D52 D(2,10,11,18) -75.363 estimate D2E/DX2 ! ! D53 D(13,10,11,17) -179.9978 estimate D2E/DX2 ! ! D54 D(13,10,11,18) 0.0049 estimate D2E/DX2 ! ! D55 D(16,10,11,17) 0.0006 estimate D2E/DX2 ! ! D56 D(16,10,11,18) -179.9967 estimate D2E/DX2 ! ! D57 D(2,10,13,3) 0.0635 estimate D2E/DX2 ! ! D58 D(2,10,13,12) 69.1281 estimate D2E/DX2 ! ! D59 D(2,10,13,15) -110.8733 estimate D2E/DX2 ! ! D60 D(6,10,13,3) -30.7663 estimate D2E/DX2 ! ! D61 D(6,10,13,12) 38.2983 estimate D2E/DX2 ! ! D62 D(6,10,13,15) -141.7031 estimate D2E/DX2 ! ! D63 D(11,10,13,3) -69.0572 estimate D2E/DX2 ! ! D64 D(11,10,13,12) 0.0074 estimate D2E/DX2 ! ! D65 D(11,10,13,15) -179.9939 estimate D2E/DX2 ! ! D66 D(16,10,13,3) 110.9444 estimate D2E/DX2 ! ! D67 D(16,10,13,12) -179.991 estimate D2E/DX2 ! ! D68 D(16,10,13,15) 0.0076 estimate D2E/DX2 ! ! D69 D(6,11,18,19) 159.0737 estimate D2E/DX2 ! ! D70 D(6,11,18,20) 44.3662 estimate D2E/DX2 ! ! D71 D(6,11,18,21) -78.2789 estimate D2E/DX2 ! ! D72 D(10,11,18,19) -122.6685 estimate D2E/DX2 ! ! D73 D(10,11,18,20) 122.624 estimate D2E/DX2 ! ! D74 D(10,11,18,21) -0.0211 estimate D2E/DX2 ! ! D75 D(17,11,18,19) 57.3339 estimate D2E/DX2 ! ! D76 D(17,11,18,20) -57.3735 estimate D2E/DX2 ! ! D77 D(17,11,18,21) 179.9814 estimate D2E/DX2 ! ! D78 D(7,12,13,3) -18.7132 estimate D2E/DX2 ! ! D79 D(7,12,13,10) -98.1996 estimate D2E/DX2 ! ! D80 D(7,12,13,15) 81.8019 estimate D2E/DX2 ! ! D81 D(14,12,13,3) -100.5178 estimate D2E/DX2 ! ! D82 D(14,12,13,10) 179.9959 estimate D2E/DX2 ! ! D83 D(14,12,13,15) -0.0027 estimate D2E/DX2 ! ! D84 D(21,12,13,3) 79.4847 estimate D2E/DX2 ! ! D85 D(21,12,13,10) -0.0016 estimate D2E/DX2 ! ! D86 D(21,12,13,15) 179.9998 estimate D2E/DX2 ! ! D87 D(7,12,21,18) 87.9216 estimate D2E/DX2 ! ! D88 D(7,12,21,22) -149.4312 estimate D2E/DX2 ! ! D89 D(7,12,21,23) -34.7236 estimate D2E/DX2 ! ! D90 D(13,12,21,18) -0.0149 estimate D2E/DX2 ! ! D91 D(13,12,21,22) 122.6322 estimate D2E/DX2 ! ! D92 D(13,12,21,23) -122.6602 estimate D2E/DX2 ! ! D93 D(14,12,21,18) 179.9874 estimate D2E/DX2 ! ! D94 D(14,12,21,22) -57.3654 estimate D2E/DX2 ! ! D95 D(14,12,21,23) 57.3422 estimate D2E/DX2 ! ! D96 D(11,18,21,12) 0.0249 estimate D2E/DX2 ! ! D97 D(11,18,21,22) -122.1245 estimate D2E/DX2 ! ! D98 D(11,18,21,23) 122.1736 estimate D2E/DX2 ! ! D99 D(19,18,21,12) 122.1758 estimate D2E/DX2 ! ! D100 D(19,18,21,22) 0.0265 estimate D2E/DX2 ! ! D101 D(19,18,21,23) -115.6754 estimate D2E/DX2 ! ! D102 D(20,18,21,12) -122.1223 estimate D2E/DX2 ! ! D103 D(20,18,21,22) 115.7284 estimate D2E/DX2 ! ! D104 D(20,18,21,23) 0.0265 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146272 -1.587012 1.108774 2 6 0 -0.651414 -0.409704 0.639631 3 6 0 -0.661836 -0.424714 -0.708887 4 6 0 0.128707 -1.612310 -1.163981 5 8 0 0.601946 -2.291500 -0.023493 6 1 0 -1.108536 0.288039 1.342059 7 1 0 -1.129879 0.257301 -1.419523 8 8 0 0.425357 -2.078349 -2.247831 9 8 0 0.459717 -2.028863 2.198014 10 6 0 -0.176841 1.128598 0.750628 11 6 0 -1.326036 1.054743 1.439808 12 6 0 -1.336159 1.048602 -1.377637 13 6 0 -0.182038 1.125366 -0.697062 14 1 0 -1.352895 1.045377 -2.478594 15 1 0 0.789840 1.187865 -1.208389 16 1 0 0.798673 1.193493 1.254679 17 1 0 -1.334865 1.056401 2.540860 18 6 0 -2.658151 0.966146 0.796920 19 1 0 -3.280935 1.828786 1.164003 20 1 0 -3.162799 0.030707 1.167128 21 6 0 -2.663639 0.963141 -0.724814 22 1 0 -3.288665 1.824620 -1.090817 23 1 0 -3.171364 0.026485 -1.087656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497483 0.000000 3 C 2.303881 1.348642 0.000000 4 C 2.272964 2.303881 1.497483 0.000000 5 O 1.409244 2.356226 2.356226 1.409244 0.000000 6 H 2.268212 1.090510 2.216741 3.379695 3.382973 7 H 3.379695 2.216741 1.090510 2.268212 3.382973 8 O 3.403836 3.504462 2.506960 1.216521 2.241495 9 O 1.216521 2.506960 3.504462 3.403836 2.241495 10 C 2.758117 1.613664 2.185906 3.357330 3.592052 11 C 3.042391 1.800000 2.691996 4.001145 4.129855 12 C 3.914883 2.581647 1.752883 3.044986 4.092217 13 C 3.275031 2.088900 1.622681 2.794539 3.569776 14 H 4.695337 3.511789 2.402206 3.314612 4.580794 15 H 3.671971 2.836303 2.226494 2.877508 3.680389 16 H 2.859742 2.247505 2.933816 3.764479 3.717203 17 H 3.351458 2.496245 3.634216 4.794780 4.640644 18 C 3.805346 2.438175 2.861332 4.273190 4.681193 19 H 4.839058 3.492876 3.930096 5.374599 5.784779 20 H 3.683798 2.603702 3.159375 4.355179 4.580778 21 C 4.214372 2.792035 2.435900 3.824005 4.663538 22 H 5.317540 3.865456 3.479311 4.847296 5.763548 23 H 4.293529 3.086086 2.577746 3.685369 4.554489 6 7 8 9 10 6 H 0.000000 7 H 2.761836 0.000000 8 O 4.565078 2.925767 0.000000 9 O 2.925767 4.565078 4.446254 0.000000 10 C 1.387222 2.525272 4.431468 3.531245 0.000000 11 C 0.802929 2.974922 5.146098 3.643132 1.342040 12 C 2.833199 0.818819 3.692967 5.047895 2.424857 13 C 2.391136 1.474412 3.610762 4.329258 1.447703 14 H 3.902648 1.338817 3.601818 5.882787 3.437718 15 H 3.304286 2.143793 3.446947 4.696797 2.185345 16 H 2.113038 3.427408 4.807483 3.374663 1.099958 17 H 1.441779 4.045395 5.988039 3.585654 2.133345 18 C 1.777164 2.784008 5.295988 4.544694 2.487053 19 H 2.669255 3.710959 6.375180 5.472030 3.208822 20 H 2.077695 3.297707 5.383765 4.292688 3.208548 21 C 2.673214 1.825719 4.594795 5.220189 2.896286 22 H 3.610115 2.687917 5.510518 6.302072 3.682230 23 H 3.197997 2.081123 4.325822 5.310822 3.682541 11 12 13 14 15 11 C 0.000000 12 C 2.817469 0.000000 13 C 2.424857 1.342040 0.000000 14 H 3.918505 1.101089 2.133346 0.000000 15 H 3.392285 2.137267 1.099958 2.495003 0.000000 16 H 2.137268 3.392284 2.185344 4.311440 2.463090 17 H 1.101090 3.918505 3.437718 5.019499 4.311441 18 C 1.481784 2.546205 2.896286 3.526891 3.994880 19 H 2.120576 3.294051 3.682597 4.195185 4.755021 20 H 2.120543 3.293714 3.682176 4.194830 4.754518 21 C 2.546205 1.481784 2.487053 2.191017 3.494404 22 H 3.293734 2.120554 3.208603 2.506063 4.129586 23 H 3.294028 2.120563 3.208765 2.505929 4.129712 16 17 18 19 20 16 H 0.000000 17 H 2.495004 0.000000 18 C 3.494405 2.191018 0.000000 19 H 4.129773 2.505894 1.125503 0.000000 20 H 4.129528 2.506099 1.125509 1.801959 0.000000 21 C 3.994880 3.526892 1.521747 2.167493 2.167496 22 H 4.754578 4.194828 2.167505 2.254837 2.886570 23 H 4.754959 4.195186 2.167482 2.886220 2.254804 21 22 23 21 C 0.000000 22 H 1.125505 0.000000 23 H 1.125506 1.801960 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 -1.448962 1.167793 -0.170881 2 6 0 -0.050181 0.641363 -0.077417 3 6 0 -0.111886 -0.705860 -0.073322 4 6 0 -1.552958 -1.102780 -0.163979 5 8 0 -2.331639 0.070388 -0.221428 6 1 0 0.810133 1.309459 -0.025275 7 1 0 0.683770 -1.449472 -0.016888 8 8 0 -2.147901 -2.163417 -0.195873 9 8 0 -1.944469 2.278160 -0.209376 10 6 0 0.884043 0.734478 1.235011 11 6 0 1.553986 1.380984 0.268430 12 6 0 1.437950 -1.433899 0.301600 13 6 0 0.824357 -0.711894 1.252012 14 1 0 1.399735 -2.534323 0.303931 15 1 0 0.260794 -1.187204 2.068336 16 1 0 0.362450 1.273618 2.039483 17 1 0 1.606530 2.480567 0.244884 18 6 0 2.268156 0.690134 -0.830830 19 1 0 3.346000 1.013078 -0.804032 20 1 0 1.849843 1.062563 -1.807089 21 6 0 2.205743 -0.830225 -0.812741 22 1 0 3.253502 -1.239696 -0.776735 23 1 0 1.757812 -1.190205 -1.780489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548116 0.8793768 0.6325307 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 480.6351709492 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) = 0.888619740562 A.U. after 24 cycles Convg = 0.7511D-08 -V/T = 1.0186 ********************************************************************** 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 -- -1.81856 -1.52338 -1.47668 -1.42096 -1.38166 Alpha occ. eigenvalues -- -1.26297 -1.12146 -0.97220 -0.95115 -0.91959 Alpha occ. eigenvalues -- -0.82324 -0.79863 -0.69323 -0.68558 -0.67758 Alpha occ. eigenvalues -- -0.64735 -0.64021 -0.60839 -0.60392 -0.58714 Alpha occ. eigenvalues -- -0.58025 -0.55665 -0.54599 -0.54213 -0.52627 Alpha occ. eigenvalues -- -0.48202 -0.46988 -0.46361 -0.45817 -0.45750 Alpha occ. eigenvalues -- -0.43823 -0.43022 -0.36169 -0.28947 Alpha virt. eigenvalues -- -0.05707 0.00575 0.01341 0.04767 0.06170 Alpha virt. eigenvalues -- 0.07316 0.07932 0.08975 0.09516 0.10119 Alpha virt. eigenvalues -- 0.10524 0.10978 0.12032 0.12163 0.12872 Alpha virt. eigenvalues -- 0.13698 0.14350 0.14657 0.15117 0.15413 Alpha virt. eigenvalues -- 0.15620 0.16593 0.16757 0.17098 0.18459 Alpha virt. eigenvalues -- 0.18822 0.21691 0.22149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.629905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.248664 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.626035 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.237460 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872822 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875191 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.246392 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.248963 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.118489 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.126792 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.078600 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.145508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863086 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851607 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850743 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861443 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144816 19 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.908077 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.899499 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.156615 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902633 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.898317 Mulliken atomic charges: 1 1 C 0.370095 2 C -0.248664 3 C -0.208341 4 C 0.373965 5 O -0.237460 6 H 0.127178 7 H 0.124809 8 O -0.246392 9 O -0.248963 10 C -0.118489 11 C -0.126792 12 C -0.078600 13 C -0.145508 14 H 0.136914 15 H 0.148393 16 H 0.149257 17 H 0.138557 18 C -0.144816 19 H 0.091923 20 H 0.100501 21 C -0.156615 22 H 0.097367 23 H 0.101683 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.370095 2 C -0.248664 3 C -0.208341 4 C 0.373965 5 O -0.237460 8 O -0.246392 9 O -0.248963 10 C 0.030768 11 C 0.138942 12 C 0.183122 13 C 0.002884 18 C 0.047608 21 C 0.042436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0112 Y= -0.6788 Z= 0.4271 Tot= 5.0750 N-N= 4.806351709492D+02 E-N=-8.592884087527D+02 KE=-4.777275147433D+01 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 -0.021059225 -0.001610047 0.014130002 2 6 0.169730162 -0.183748561 -0.026077935 3 6 0.167204462 -0.156738195 0.040276452 4 6 -0.015939600 -0.004917805 -0.012298387 5 8 -0.005838377 0.009555454 -0.003069362 6 1 -0.026732884 -0.384800807 0.116119403 7 1 -0.027008448 -0.358360697 -0.164159150 8 8 0.001984730 0.001136616 -0.001409225 9 8 0.003250373 0.000209581 0.001150124 10 6 0.209341700 0.045206962 -0.062640544 11 6 -0.270986290 0.392876228 0.171925333 12 6 -0.257110956 0.368613900 -0.105435336 13 6 0.201949939 0.051526881 0.036846994 14 1 -0.009834416 0.048857657 -0.038403962 15 1 0.010038224 0.020688125 -0.003707119 16 1 0.009529848 0.018311141 0.003759148 17 1 -0.007604374 0.039058858 0.030542621 18 6 -0.062812411 0.048969100 -0.012214184 19 1 -0.003303783 -0.000121058 -0.002342792 20 1 -0.001589286 -0.000016091 0.000140055 21 6 -0.058353545 0.045161318 0.014723840 22 1 -0.002669955 0.000057986 0.002064276 23 1 -0.002185887 0.000083452 0.000079749 ------------------------------------------------------------------- Cartesian Forces: Max 0.392876228 RMS 0.121683535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.255064175 RMS 0.046282365 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00802 0.00906 0.00933 0.01204 0.01892 Eigenvalues --- 0.02020 0.02477 0.02559 0.03106 0.03322 Eigenvalues --- 0.03385 0.03469 0.03583 0.04074 0.04417 Eigenvalues --- 0.04683 0.05071 0.05344 0.05405 0.06215 Eigenvalues --- 0.07288 0.08456 0.09058 0.09058 0.09352 Eigenvalues --- 0.11200 0.12267 0.12456 0.12681 0.13968 Eigenvalues --- 0.14202 0.14644 0.16376 0.18694 0.19201 Eigenvalues --- 0.20088 0.25000 0.25000 0.25740 0.28096 Eigenvalues --- 0.30861 0.31012 0.31012 0.31012 0.31012 Eigenvalues --- 0.31128 0.31660 0.33562 0.33562 0.33642 Eigenvalues --- 0.33687 0.33687 0.34530 0.35713 0.39487 Eigenvalues --- 0.42852 0.46164 0.60846 0.65008 0.96941 Eigenvalues --- 0.969411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.07174925D-01 EMin= 8.01631695D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.02877952 RMS(Int)= 0.00082733 Iteration 2 RMS(Cart)= 0.00043885 RMS(Int)= 0.00047872 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00047872 Iteration 1 RMS(Cart)= 0.00006289 RMS(Int)= 0.00006116 Iteration 2 RMS(Cart)= 0.00003535 RMS(Int)= 0.00006826 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00007735 Iteration 4 RMS(Cart)= 0.00001129 RMS(Int)= 0.00008359 Iteration 5 RMS(Cart)= 0.00000641 RMS(Int)= 0.00008740 Iteration 6 RMS(Cart)= 0.00000366 RMS(Int)= 0.00008963 Iteration 7 RMS(Cart)= 0.00000210 RMS(Int)= 0.00009092 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00009166 Iteration 9 RMS(Cart)= 0.00000070 RMS(Int)= 0.00009208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82983 -0.01588 0.00000 -0.01227 -0.01225 2.81758 R2 2.66309 0.01862 0.00000 0.01002 0.01002 2.67310 R3 2.29889 0.00179 0.00000 0.00072 0.00072 2.29961 R4 2.54856 0.09139 0.00000 0.08079 0.08179 2.63035 R5 2.06076 0.02710 0.00000 -0.03384 -0.03185 2.02892 R6 3.04938 0.06296 0.00000 -0.01848 -0.01798 3.03141 R7 3.40151 0.21304 0.00000 0.00000 0.00000 3.40151 R8 2.82983 -0.01388 0.00000 -0.00963 -0.00965 2.82019 R9 2.06076 0.04741 0.00000 -0.01889 -0.01609 2.04467 R10 3.31247 0.21912 0.00000 0.00000 -0.00001 3.31246 R11 3.06642 0.10125 0.00000 -0.00250 -0.00123 3.06519 R12 2.66309 0.01475 0.00000 0.00788 0.00787 2.67096 R13 2.29889 0.00130 0.00000 0.00053 0.00053 2.29942 R14 2.62147 0.13811 0.00000 0.10532 0.10434 2.72581 R15 1.51732 0.23100 0.00000 0.07800 0.07905 1.59637 R16 1.54734 0.25506 0.00000 0.08509 0.08619 1.63353 R17 2.53609 0.15468 0.00000 0.08539 0.08480 2.62089 R18 2.73576 0.08404 0.00000 0.04974 0.04915 2.78491 R19 2.07862 0.01125 0.00000 0.00900 0.00900 2.08762 R20 2.08076 0.03066 0.00000 0.02456 0.02456 2.10531 R21 2.80017 0.07628 0.00000 0.05281 0.05268 2.85284 R22 2.53609 0.17291 0.00000 0.09564 0.09467 2.63076 R23 2.08076 0.03841 0.00000 0.03076 0.03076 2.11152 R24 2.80017 0.07790 0.00000 0.05394 0.05372 2.85388 R25 2.07862 0.01177 0.00000 0.00941 0.00941 2.08803 R26 2.12689 0.00097 0.00000 0.00081 0.00081 2.12770 R27 2.12690 0.00077 0.00000 0.00064 0.00064 2.12755 R28 2.87569 0.03263 0.00000 0.00899 0.00859 2.88428 R29 2.12690 0.00086 0.00000 0.00071 0.00071 2.12761 R30 2.12690 0.00089 0.00000 0.00074 0.00074 2.12764 A1 1.88973 -0.01427 0.00000 -0.01093 -0.01079 1.87893 A2 2.35084 0.00821 0.00000 0.00646 0.00639 2.35723 A3 2.04262 0.00605 0.00000 0.00447 0.00440 2.04702 A4 1.88454 -0.00088 0.00000 -0.00087 -0.00117 1.88338 A5 2.12295 -0.02267 0.00000 -0.03088 -0.03169 2.09126 A6 2.17884 -0.01460 0.00000 -0.01268 -0.01270 2.16614 A7 2.27569 0.02357 0.00000 0.03179 0.03201 2.30769 A8 1.65255 0.00222 0.00000 -0.00662 -0.00672 1.64583 A9 1.88454 -0.00182 0.00000 -0.00592 -0.00602 1.87852 A10 2.27569 0.04289 0.00000 0.04773 0.04737 2.32306 A11 1.55059 -0.00573 0.00000 -0.00313 -0.00362 1.54697 A12 2.12295 -0.04105 0.00000 -0.04178 -0.04226 2.08069 A13 2.21893 -0.01548 0.00000 -0.01707 -0.01698 2.20195 A14 1.08629 0.06169 0.00000 0.07057 0.07057 1.15686 A15 1.88973 -0.01353 0.00000 -0.00851 -0.00842 1.88130 A16 2.35084 0.00621 0.00000 0.00374 0.00370 2.35454 A17 2.04262 0.00732 0.00000 0.00477 0.00472 2.04734 A18 1.87624 0.03050 0.00000 0.02623 0.02639 1.90263 A19 2.50299 -0.05201 0.00000 -0.07321 -0.07309 2.42990 A20 2.31744 -0.07407 0.00000 -0.08203 -0.08140 2.23604 A21 1.29847 0.04165 0.00000 -0.01380 -0.01403 1.28444 A22 1.49876 0.01162 0.00000 0.01159 0.01187 1.51063 A23 1.92686 -0.01670 0.00000 0.01184 0.01184 1.93870 A24 2.00708 0.00720 0.00000 0.00858 0.00885 2.01593 A25 2.02197 -0.01484 0.00000 -0.00316 -0.00332 2.01865 A26 2.10636 -0.00899 0.00000 -0.00914 -0.00914 2.09723 A27 2.12628 0.01472 0.00000 0.01395 0.01406 2.14034 A28 2.05055 -0.00573 0.00000 -0.00481 -0.00500 2.04555 A29 1.69647 0.00440 0.00000 -0.00701 -0.00658 1.68989 A30 1.70481 0.05894 0.00000 0.03986 0.04019 1.74500 A31 2.11800 0.00329 0.00000 0.00083 0.00041 2.11841 A32 2.15352 -0.00435 0.00000 0.00585 0.00587 2.15939 A33 2.01167 0.00106 0.00000 -0.00668 -0.00709 2.00457 A34 1.43495 -0.03114 0.00000 0.01349 0.01281 1.44776 A35 1.52062 0.00921 0.00000 0.00009 0.00075 1.52137 A36 1.76450 0.05058 0.00000 0.03202 0.03178 1.79627 A37 2.11800 0.01019 0.00000 0.00626 0.00559 2.12358 A38 2.15352 -0.01012 0.00000 0.00184 0.00184 2.15536 A39 2.01167 -0.00007 0.00000 -0.00810 -0.00857 2.00309 A40 1.58128 -0.00812 0.00000 -0.00184 -0.00155 1.57973 A41 1.25285 0.03017 0.00000 -0.01966 -0.01979 1.23306 A42 1.88824 -0.00684 0.00000 0.02012 0.02010 1.90834 A43 2.10636 -0.01542 0.00000 -0.01338 -0.01299 2.09337 A44 2.05055 -0.00047 0.00000 -0.00278 -0.00320 2.04735 A45 2.12627 0.01589 0.00000 0.01616 0.01619 2.14246 A46 1.88611 -0.00068 0.00000 0.00276 0.00288 1.88899 A47 1.88606 -0.00651 0.00000 -0.00157 -0.00141 1.88465 A48 2.02330 0.01700 0.00000 0.00510 0.00468 2.02798 A49 1.85629 0.00185 0.00000 -0.00038 -0.00045 1.85584 A50 1.90251 -0.01056 0.00000 -0.00589 -0.00556 1.89695 A51 1.90251 -0.00209 0.00000 -0.00039 -0.00047 1.90204 A52 2.02330 0.02189 0.00000 0.00973 0.00920 2.03250 A53 1.88608 -0.00567 0.00000 -0.00075 -0.00055 1.88553 A54 1.88609 -0.00457 0.00000 -0.00086 -0.00072 1.88537 A55 1.90253 -0.01296 0.00000 -0.00763 -0.00724 1.89529 A56 1.90249 -0.00251 0.00000 -0.00121 -0.00131 1.90118 A57 1.85630 0.00255 0.00000 0.00007 -0.00002 1.85628 D1 -0.00011 0.00415 0.00000 0.00379 0.00356 0.00345 D2 -3.14105 -0.02652 0.00000 -0.03673 -0.03613 3.10601 D3 -1.90766 0.01048 0.00000 0.02094 0.02086 -1.88680 D4 3.14141 0.00505 0.00000 0.00374 0.00349 -3.13828 D5 0.00047 -0.02561 0.00000 -0.03677 -0.03620 -0.03573 D6 1.23386 0.01138 0.00000 0.02089 0.02079 1.25465 D7 0.00017 -0.00506 0.00000 -0.00574 -0.00549 -0.00532 D8 -3.14136 -0.00578 0.00000 -0.00570 -0.00543 3.13639 D9 0.00000 -0.00151 0.00000 -0.00034 -0.00032 -0.00032 D10 -3.14086 -0.03732 0.00000 -0.04720 -0.04877 3.09355 D11 -2.25010 0.01789 0.00000 0.02071 0.02070 -2.22941 D12 3.14086 0.03273 0.00000 0.04492 0.04614 -3.09618 D13 0.00000 -0.00308 0.00000 -0.00194 -0.00230 -0.00230 D14 0.89076 0.05214 0.00000 0.06596 0.06716 0.95792 D15 2.25129 -0.01703 0.00000 -0.01799 -0.01804 2.23325 D16 -0.88957 -0.05284 0.00000 -0.06485 -0.06648 -0.95605 D17 0.00119 0.00238 0.00000 0.00306 0.00298 0.00417 D18 2.60327 0.01320 0.00000 0.02715 0.02734 2.63062 D19 -0.53750 -0.02507 0.00000 -0.02343 -0.02364 -0.56114 D20 -2.10964 -0.03362 0.00000 -0.02583 -0.02601 -2.13565 D21 2.01873 -0.00824 0.00000 -0.01533 -0.01536 2.00337 D22 -0.03784 -0.00461 0.00000 -0.01595 -0.01612 -0.05396 D23 2.15348 -0.02805 0.00000 -0.01391 -0.01392 2.13956 D24 -0.00134 -0.00267 0.00000 -0.00341 -0.00326 -0.00460 D25 -2.05790 0.00095 0.00000 -0.00404 -0.00403 -2.06193 D26 0.00011 -0.00159 0.00000 -0.00322 -0.00302 -0.00292 D27 -3.14141 -0.00246 0.00000 -0.00426 -0.00381 3.13796 D28 3.14105 0.03049 0.00000 0.03874 0.03754 -3.10460 D29 -0.00047 0.02962 0.00000 0.03770 0.03675 0.03628 D30 1.79175 -0.01865 0.00000 -0.02106 -0.02117 1.77059 D31 -1.34977 -0.01952 0.00000 -0.02210 -0.02195 -1.37172 D32 0.46363 0.03443 0.00000 0.03488 0.03561 0.49925 D33 -2.67715 -0.00560 0.00000 -0.01749 -0.01731 -2.69445 D34 -0.60909 0.01224 0.00000 0.00232 0.00069 -0.60839 D35 -0.00132 -0.00263 0.00000 -0.00337 -0.00321 -0.00453 D36 -2.13525 0.01668 0.00000 0.00642 0.00617 -2.12908 D37 2.08076 -0.00757 0.00000 -0.00310 -0.00320 2.07756 D38 -1.95318 0.00870 0.00000 0.01158 0.01188 -1.94130 D39 2.19608 0.02800 0.00000 0.02136 0.02126 2.21734 D40 0.12891 0.00375 0.00000 0.01185 0.01189 0.14079 D41 2.40703 0.01927 0.00000 0.01720 0.01795 2.42499 D42 0.27311 0.03858 0.00000 0.02698 0.02733 0.30044 D43 -1.79406 0.01432 0.00000 0.01747 0.01796 -1.77611 D44 -0.00017 0.00416 0.00000 0.00554 0.00530 0.00513 D45 3.14136 0.00485 0.00000 0.00637 0.00593 -3.13589 D46 -2.75527 -0.00693 0.00000 -0.00673 -0.00664 -2.76190 D47 1.48919 -0.02133 0.00000 -0.00669 -0.00644 1.48275 D48 0.66598 -0.01256 0.00000 -0.00515 -0.00444 0.66155 D49 2.79852 0.00058 0.00000 -0.00074 -0.00069 2.79783 D50 -1.47429 0.00414 0.00000 -0.00781 -0.00791 -1.48220 D51 1.82621 -0.01043 0.00000 0.02034 0.02012 1.84634 D52 -1.31533 -0.02616 0.00000 -0.02528 -0.02543 -1.34076 D53 -3.14155 0.03660 0.00000 0.02935 0.02942 -3.11213 D54 0.00009 0.02087 0.00000 -0.01627 -0.01613 -0.01604 D55 0.00001 -0.01248 0.00000 0.01594 0.01596 0.01597 D56 -3.14154 -0.02821 0.00000 -0.02968 -0.02959 3.11206 D57 0.00111 0.00222 0.00000 0.00286 0.00283 0.00394 D58 1.20651 0.03610 0.00000 -0.01866 -0.01861 1.18790 D59 -1.93510 0.01471 0.00000 -0.01860 -0.01866 -1.95377 D60 -0.53697 0.01334 0.00000 0.02207 0.02228 -0.51469 D61 0.66843 0.04723 0.00000 0.00055 0.00085 0.66928 D62 -2.47319 0.02584 0.00000 0.00061 0.00079 -2.47239 D63 -1.20527 -0.05827 0.00000 0.00899 0.00913 -1.19614 D64 0.00013 -0.02438 0.00000 -0.01254 -0.01230 -0.01217 D65 -3.14149 -0.04578 0.00000 -0.01247 -0.01236 3.12934 D66 1.93634 -0.01126 0.00000 0.02183 0.02188 1.95822 D67 -3.14144 0.02263 0.00000 0.00031 0.00044 -3.14100 D68 0.00013 0.00124 0.00000 0.00038 0.00039 0.00052 D69 2.77636 0.01659 0.00000 -0.00758 -0.00710 2.76926 D70 0.77434 0.01809 0.00000 -0.00774 -0.00732 0.76702 D71 -1.36622 0.01407 0.00000 -0.00956 -0.00887 -1.37509 D72 -2.14097 -0.00383 0.00000 0.02468 0.02450 -2.11647 D73 2.14019 -0.00234 0.00000 0.02451 0.02428 2.16447 D74 -0.00037 -0.00635 0.00000 0.02269 0.02274 0.02237 D75 1.00067 -0.01869 0.00000 -0.01840 -0.01836 0.98231 D76 -1.00136 -0.01719 0.00000 -0.01856 -0.01857 -1.01993 D77 3.14127 -0.02121 0.00000 -0.02039 -0.02012 3.12115 D78 -0.32661 -0.01105 0.00000 -0.02285 -0.02214 -0.34875 D79 -1.71391 -0.02786 0.00000 -0.01345 -0.01310 -1.72701 D80 1.42771 -0.00552 0.00000 -0.01352 -0.01304 1.41467 D81 -1.75437 0.00005 0.00000 -0.03012 -0.02998 -1.78435 D82 3.14152 -0.01676 0.00000 -0.02072 -0.02094 3.12058 D83 -0.00005 0.00558 0.00000 -0.02078 -0.02089 -0.02093 D84 1.38727 0.02988 0.00000 0.02415 0.02421 1.41148 D85 -0.00003 0.01307 0.00000 0.03356 0.03325 0.03322 D86 3.14159 0.03541 0.00000 0.03349 0.03330 -3.10829 D87 1.53452 -0.00532 0.00000 0.01258 0.01183 1.54635 D88 -2.60807 -0.01150 0.00000 0.00877 0.00832 -2.59975 D89 -0.60604 -0.01373 0.00000 0.00804 0.00765 -0.59839 D90 -0.00026 0.00111 0.00000 -0.02496 -0.02497 -0.02524 D91 2.14034 -0.00507 0.00000 -0.02876 -0.02849 2.11185 D92 -2.14082 -0.00730 0.00000 -0.02949 -0.02916 -2.16998 D93 3.14137 0.02927 0.00000 0.02630 0.02581 -3.11600 D94 -1.00122 0.02309 0.00000 0.02249 0.02230 -0.97892 D95 1.00081 0.02087 0.00000 0.02176 0.02163 1.02244 D96 0.00043 -0.00476 0.00000 -0.00271 -0.00265 -0.00221 D97 -2.13147 -0.00262 0.00000 -0.00263 -0.00271 -2.13419 D98 2.13233 0.00282 0.00000 0.00213 0.00195 2.13429 D99 2.13237 -0.00189 0.00000 -0.00008 0.00007 2.13244 D100 0.00046 0.00025 0.00000 0.00000 0.00001 0.00047 D101 -2.01892 0.00568 0.00000 0.00476 0.00467 -2.01425 D102 -2.13144 -0.00662 0.00000 -0.00397 -0.00375 -2.13519 D103 2.01984 -0.00448 0.00000 -0.00389 -0.00381 2.01603 D104 0.00046 0.00096 0.00000 0.00087 0.00085 0.00131 Item Value Threshold Converged? Maximum Force 0.142936 0.000450 NO RMS Force 0.032686 0.000300 NO Maximum Displacement 0.113082 0.001800 NO RMS Displacement 0.028616 0.001200 NO Predicted change in Energy=-1.387817D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168661 -1.580788 1.125211 2 6 0 -0.633404 -0.411750 0.663552 3 6 0 -0.647647 -0.425220 -0.728232 4 6 0 0.147463 -1.605722 -1.177020 5 8 0 0.623127 -2.269795 -0.023558 6 1 0 -1.102488 0.231760 1.383685 7 1 0 -1.130081 0.198985 -1.468730 8 8 0 0.447338 -2.079039 -2.257134 9 8 0 0.489481 -2.031205 2.209209 10 6 0 -0.142469 1.112121 0.764049 11 6 0 -1.338594 1.039041 1.462247 12 6 0 -1.348566 1.032773 -1.403178 13 6 0 -0.144395 1.116653 -0.709653 14 1 0 -1.385219 1.053723 -2.519747 15 1 0 0.834265 1.188295 -1.217567 16 1 0 0.838192 1.181211 1.267967 17 1 0 -1.362559 1.062175 2.575834 18 6 0 -2.693755 0.981007 0.799491 19 1 0 -3.299589 1.859330 1.158984 20 1 0 -3.222639 0.058736 1.169941 21 6 0 -2.697649 0.976131 -0.726790 22 1 0 -3.305222 1.852893 -1.087007 23 1 0 -3.229791 0.051906 -1.087736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491001 0.000000 3 C 2.331725 1.391922 0.000000 4 C 2.302463 2.328739 1.492378 0.000000 5 O 1.414546 2.345916 2.348167 1.413409 0.000000 6 H 2.228891 1.073656 2.258030 3.390564 3.349008 7 H 3.403359 2.272953 1.081995 2.230287 3.355166 8 O 3.430185 3.532459 2.504326 1.216800 2.248589 9 O 1.216904 2.504508 3.535648 3.429950 2.249452 10 C 2.734775 1.604150 2.201255 3.352384 3.555815 11 C 3.041202 1.800000 2.723907 4.021052 4.123634 12 C 3.940232 2.620969 1.752879 3.041530 4.086304 13 C 3.277333 2.112070 1.622029 2.777577 3.539470 14 H 4.758246 3.584164 2.437378 3.350325 4.616296 15 H 3.687744 2.872770 2.244758 2.877476 3.664509 16 H 2.845573 2.251319 2.961950 3.771215 3.691034 17 H 3.381449 2.522091 3.693277 4.845797 4.669241 18 C 3.855166 2.490642 2.915128 4.320912 4.716654 19 H 4.885111 3.537203 3.976626 5.417164 5.816854 20 H 3.767088 2.679912 3.235408 4.431279 4.651496 21 C 4.264208 2.849627 2.483203 3.868247 4.696608 22 H 5.362082 3.915568 3.518697 4.887857 5.793048 23 H 4.371761 3.165946 2.650351 3.763183 4.622526 6 7 8 9 10 6 H 0.000000 7 H 2.852737 0.000000 8 O 4.582283 2.880837 0.000000 9 O 2.887363 4.596082 4.466798 0.000000 10 C 1.442436 2.606626 4.433838 3.516866 0.000000 11 C 0.844761 3.056109 5.171631 3.650509 1.386916 12 C 2.910118 0.864428 3.692951 5.080917 2.481500 13 C 2.466383 1.545927 3.599623 4.339420 1.473710 14 H 3.999043 1.378517 3.638877 5.949312 3.511575 15 H 3.381196 2.213701 3.450489 4.714536 2.210569 16 H 2.163582 3.511179 4.817503 3.365584 1.104718 17 H 1.475956 4.142178 6.041567 3.624013 2.184875 18 C 1.853317 2.863819 5.345400 4.603664 2.554898 19 H 2.743489 3.790566 6.420287 5.531392 3.268288 20 H 2.137911 3.370617 5.457441 4.384948 3.280521 21 C 2.748223 1.900448 4.644024 5.274652 2.961425 22 H 3.685706 2.759051 5.559765 6.352246 3.738737 23 H 3.265837 2.139058 4.407913 5.389080 3.752961 11 12 13 14 15 11 C 0.000000 12 C 2.865450 0.000000 13 C 2.479775 1.392136 0.000000 14 H 3.982295 1.117367 2.195461 0.000000 15 H 3.453259 2.196222 1.104936 2.576799 0.000000 16 H 2.190058 3.455280 2.209213 4.393926 2.485547 17 H 1.114085 3.979145 3.504471 5.095638 4.385411 18 C 1.509661 2.581465 2.965662 3.568598 4.069203 19 H 2.147172 3.324810 3.741474 4.224556 4.815291 20 H 2.143844 3.328940 3.758677 4.240272 4.840926 21 C 2.577377 1.510210 2.557176 2.223328 3.572155 22 H 3.320945 2.145009 3.267304 2.525436 4.194531 23 H 3.324677 2.144903 3.285773 2.541011 4.221940 16 17 18 19 20 16 H 0.000000 17 H 2.562809 0.000000 18 C 3.568501 2.221275 0.000000 19 H 4.194396 2.528835 1.125932 0.000000 20 H 4.214251 2.538370 1.125849 1.802272 0.000000 21 C 4.064884 3.563312 1.526293 2.167606 2.171363 22 H 4.812996 4.220850 2.166322 2.246007 2.884378 23 H 4.834578 4.234258 2.170758 2.884338 2.257699 21 22 23 21 C 0.000000 22 H 1.125883 0.000000 23 H 1.125899 1.802566 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 -1.452789 1.180144 -0.180734 2 6 0 -0.057748 0.664973 -0.073285 3 6 0 -0.114149 -0.725802 -0.069563 4 6 0 -1.549627 -1.120273 -0.174381 5 8 0 -2.319508 0.063526 -0.234614 6 1 0 0.765601 1.353725 -0.051997 7 1 0 0.644973 -1.496455 -0.046336 8 8 0 -2.148805 -2.178498 -0.216176 9 8 0 -1.961992 2.284376 -0.228041 10 6 0 0.833644 0.752741 1.257510 11 6 0 1.547125 1.406898 0.264253 12 6 0 1.435779 -1.456160 0.300416 13 6 0 0.780457 -0.719781 1.283443 14 1 0 1.431057 -2.573512 0.303420 15 1 0 0.208455 -1.191959 2.102432 16 1 0 0.298175 1.291598 2.059576 17 1 0 1.623893 2.518097 0.241290 18 6 0 2.317701 0.695065 -0.821372 19 1 0 3.395595 1.013587 -0.754967 20 1 0 1.939177 1.064126 -1.815379 21 6 0 2.256308 -0.829869 -0.801957 22 1 0 3.305770 -1.230434 -0.725861 23 1 0 1.849529 -1.191620 -1.787511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3276746 0.8694707 0.6241837 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 477.7261031694 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) = 0.752461602087 A.U. after 17 cycles Convg = 0.6986D-08 -V/T = 1.0158 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 -0.018630935 -0.002152314 0.000204127 2 6 0.166465791 -0.170807366 -0.081263364 3 6 0.164455582 -0.138390801 0.089444063 4 6 -0.013594361 -0.004944991 0.001402489 5 8 -0.004024330 0.005476687 -0.002954145 6 1 -0.045468395 -0.310364894 0.128539414 7 1 -0.042595397 -0.284924695 -0.158800337 8 8 0.001910377 0.000912789 0.000106186 9 8 0.002984168 0.000107212 -0.000933514 10 6 0.144167478 0.032646417 -0.053863652 11 6 -0.222014533 0.332206451 0.117370423 12 6 -0.200124230 0.304034198 -0.060953837 13 6 0.129843504 0.034054579 0.024701689 14 1 -0.007380211 0.045291133 -0.020771993 15 1 0.001814196 0.019544673 -0.001968034 16 1 0.002407342 0.017896035 0.002197197 17 1 -0.005989344 0.036778134 0.016318503 18 6 -0.028502642 0.042801839 -0.007447904 19 1 -0.000832181 -0.000734382 -0.001761782 20 1 0.000956593 0.000746828 -0.000044404 21 6 -0.025910008 0.039513659 0.009003124 22 1 -0.000475945 -0.000528046 0.001362907 23 1 0.000537480 0.000836854 0.000112845 ------------------------------------------------------------------- Cartesian Forces: Max 0.332206451 RMS 0.101037706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.206402364 RMS 0.036859673 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-01 DEPred=-1.39D-01 R= 9.81D-01 SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1037D+00 Trust test= 9.81D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05625720 RMS(Int)= 0.00386969 Iteration 2 RMS(Cart)= 0.00171100 RMS(Int)= 0.00287237 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00287235 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00287235 Iteration 1 RMS(Cart)= 0.00035988 RMS(Int)= 0.00035320 Iteration 2 RMS(Cart)= 0.00020228 RMS(Int)= 0.00039413 Iteration 3 RMS(Cart)= 0.00011413 RMS(Int)= 0.00044671 Iteration 4 RMS(Cart)= 0.00006466 RMS(Int)= 0.00048285 Iteration 5 RMS(Cart)= 0.00003679 RMS(Int)= 0.00050493 Iteration 6 RMS(Cart)= 0.00002103 RMS(Int)= 0.00051791 Iteration 7 RMS(Cart)= 0.00001208 RMS(Int)= 0.00052544 Iteration 8 RMS(Cart)= 0.00000697 RMS(Int)= 0.00052979 Iteration 9 RMS(Cart)= 0.00000404 RMS(Int)= 0.00053228 Iteration 10 RMS(Cart)= 0.00000235 RMS(Int)= 0.00053372 Iteration 11 RMS(Cart)= 0.00000137 RMS(Int)= 0.00053455 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00053503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 -0.01155 -0.02450 0.00000 -0.02439 2.79319 R2 2.67310 0.00503 0.02004 0.00000 0.02016 2.69327 R3 2.29961 -0.00008 0.00144 0.00000 0.00144 2.30106 R4 2.63035 0.04350 0.16358 0.00000 0.16948 2.79983 R5 2.02892 0.04615 -0.06370 0.00000 -0.05168 1.97724 R6 3.03141 0.05312 -0.03596 0.00000 -0.03239 2.99902 R7 3.40151 0.18661 0.00000 0.00000 0.00000 3.40151 R8 2.82019 -0.00931 -0.01929 0.00000 -0.01944 2.80075 R9 2.04467 0.06112 -0.03218 0.00000 -0.01589 2.02878 R10 3.31246 0.18518 -0.00001 0.00000 0.00000 3.31246 R11 3.06519 0.07997 -0.00246 0.00000 0.00564 3.07084 R12 2.67096 0.00129 0.01574 0.00000 0.01573 2.68669 R13 2.29942 0.00002 0.00105 0.00000 0.00105 2.30047 R14 2.72581 0.10782 0.20868 0.00000 0.20182 2.92763 R15 1.59637 0.19070 0.15810 0.00000 0.16386 1.76022 R16 1.63353 0.20640 0.17238 0.00000 0.17745 1.81099 R17 2.62089 0.10821 0.16961 0.00000 0.16652 2.78742 R18 2.78491 0.05250 0.09829 0.00000 0.09423 2.87914 R19 2.08762 0.00426 0.01799 0.00000 0.01799 2.10561 R20 2.10531 0.01720 0.04911 0.00000 0.04911 2.15443 R21 2.85284 0.03282 0.10536 0.00000 0.10482 2.95766 R22 2.63076 0.11522 0.18933 0.00000 0.18389 2.81464 R23 2.11152 0.02185 0.06152 0.00000 0.06152 2.17304 R24 2.85388 0.03513 0.10743 0.00000 0.10618 2.96007 R25 2.08803 0.00378 0.01881 0.00000 0.01881 2.10684 R26 2.12770 -0.00069 0.00162 0.00000 0.00162 2.12932 R27 2.12755 -0.00108 0.00129 0.00000 0.00129 2.12883 R28 2.88428 0.01555 0.01718 0.00000 0.01520 2.89947 R29 2.12761 -0.00059 0.00143 0.00000 0.00143 2.12904 R30 2.12764 -0.00098 0.00149 0.00000 0.00149 2.12913 A1 1.87893 -0.00431 -0.02159 0.00000 -0.02082 1.85811 A2 2.35723 0.00426 0.01279 0.00000 0.01240 2.36964 A3 2.04702 0.00005 0.00880 0.00000 0.00841 2.05544 A4 1.88338 -0.00174 -0.00233 0.00000 -0.00413 1.87924 A5 2.09126 -0.01919 -0.06338 0.00000 -0.06746 2.02380 A6 2.16614 -0.00790 -0.02540 0.00000 -0.02539 2.14075 A7 2.30769 0.01995 0.06401 0.00000 0.06462 2.37231 A8 1.64583 0.00328 -0.01343 0.00000 -0.01398 1.63185 A9 1.87852 -0.00295 -0.01204 0.00000 -0.01250 1.86602 A10 2.32306 0.03356 0.09475 0.00000 0.09097 2.41403 A11 1.54697 -0.00111 -0.00725 0.00000 -0.01031 1.53666 A12 2.08069 -0.03167 -0.08452 0.00000 -0.08578 1.99492 A13 2.20195 -0.00849 -0.03396 0.00000 -0.03330 2.16865 A14 1.15686 0.04139 0.14114 0.00000 0.13899 1.29585 A15 1.88130 -0.00353 -0.01685 0.00000 -0.01647 1.86483 A16 2.35454 0.00217 0.00740 0.00000 0.00721 2.36175 A17 2.04734 0.00136 0.00945 0.00000 0.00926 2.05661 A18 1.90263 0.01250 0.05278 0.00000 0.05382 1.95645 A19 2.42990 -0.05298 -0.14617 0.00000 -0.14433 2.28557 A20 2.23604 -0.06501 -0.16281 0.00000 -0.15688 2.07916 A21 1.28444 0.04226 -0.02805 0.00000 -0.02951 1.25493 A22 1.51063 0.00636 0.02374 0.00000 0.02533 1.53596 A23 1.93870 -0.01475 0.02368 0.00000 0.02374 1.96244 A24 2.01593 0.01009 0.01771 0.00000 0.01924 2.03517 A25 2.01865 -0.01528 -0.00664 0.00000 -0.00745 2.01120 A26 2.09723 -0.00686 -0.01828 0.00000 -0.01846 2.07877 A27 2.14034 0.00966 0.02813 0.00000 0.02892 2.16926 A28 2.04555 -0.00330 -0.01000 0.00000 -0.01105 2.03449 A29 1.68989 0.00055 -0.01316 0.00000 -0.01049 1.67940 A30 1.74500 0.04768 0.08039 0.00000 0.08233 1.82733 A31 2.11841 0.00467 0.00083 0.00000 -0.00166 2.11675 A32 2.15939 -0.00524 0.01174 0.00000 0.01200 2.17139 A33 2.00457 -0.00003 -0.01419 0.00000 -0.01668 1.98790 A34 1.44776 -0.01972 0.02561 0.00000 0.02098 1.46873 A35 1.52137 0.00563 0.00150 0.00000 0.00548 1.52685 A36 1.79627 0.04064 0.06356 0.00000 0.06242 1.85869 A37 2.12358 0.00890 0.01118 0.00000 0.00701 2.13059 A38 2.15536 -0.00883 0.00367 0.00000 0.00391 2.15927 A39 2.00309 -0.00126 -0.01715 0.00000 -0.01984 1.98325 A40 1.57973 -0.00854 -0.00309 0.00000 -0.00111 1.57862 A41 1.23306 0.03311 -0.03958 0.00000 -0.04027 1.19280 A42 1.90834 -0.00820 0.04019 0.00000 0.03991 1.94825 A43 2.09337 -0.01033 -0.02598 0.00000 -0.02380 2.06957 A44 2.04735 0.00069 -0.00640 0.00000 -0.00889 2.03845 A45 2.14246 0.00964 0.03238 0.00000 0.03270 2.17516 A46 1.88899 -0.00100 0.00575 0.00000 0.00638 1.89537 A47 1.88465 -0.00624 -0.00282 0.00000 -0.00192 1.88274 A48 2.02798 0.01344 0.00936 0.00000 0.00690 2.03487 A49 1.85584 0.00196 -0.00090 0.00000 -0.00129 1.85456 A50 1.89695 -0.01002 -0.01112 0.00000 -0.00933 1.88762 A51 1.90204 0.00111 -0.00093 0.00000 -0.00132 1.90072 A52 2.03250 0.01778 0.01840 0.00000 0.01520 2.04770 A53 1.88553 -0.00525 -0.00110 0.00000 0.00005 1.88558 A54 1.88537 -0.00479 -0.00144 0.00000 -0.00058 1.88479 A55 1.89529 -0.01178 -0.01447 0.00000 -0.01224 1.88304 A56 1.90118 0.00045 -0.00262 0.00000 -0.00305 1.89813 A57 1.85628 0.00254 -0.00003 0.00000 -0.00056 1.85572 D1 0.00345 0.00301 0.00712 0.00000 0.00579 0.00925 D2 3.10601 -0.01905 -0.07226 0.00000 -0.06778 3.03823 D3 -1.88680 0.00452 0.04173 0.00000 0.04118 -1.84562 D4 -3.13828 0.00415 0.00697 0.00000 0.00527 -3.13302 D5 -0.03573 -0.01791 -0.07240 0.00000 -0.06830 -0.10403 D6 1.25465 0.00566 0.04158 0.00000 0.04066 1.29530 D7 -0.00532 -0.00410 -0.01098 0.00000 -0.00941 -0.01473 D8 3.13639 -0.00501 -0.01086 0.00000 -0.00900 3.12739 D9 -0.00032 -0.00084 -0.00065 0.00000 -0.00068 -0.00101 D10 3.09355 -0.02980 -0.09754 0.00000 -0.10638 2.98717 D11 -2.22941 0.00931 0.04140 0.00000 0.04099 -2.18842 D12 -3.09618 0.02635 0.09228 0.00000 0.09934 -2.99684 D13 -0.00230 -0.00262 -0.00460 0.00000 -0.00636 -0.00866 D14 0.95792 0.03650 0.13433 0.00000 0.14101 1.09894 D15 2.23325 -0.00865 -0.03608 0.00000 -0.03629 2.19696 D16 -0.95605 -0.03761 -0.13297 0.00000 -0.14200 -1.09805 D17 0.00417 0.00150 0.00597 0.00000 0.00537 0.00955 D18 2.63062 0.00675 0.05469 0.00000 0.05546 2.68608 D19 -0.56114 -0.02255 -0.04728 0.00000 -0.04890 -0.61005 D20 -2.13565 -0.02541 -0.05202 0.00000 -0.05328 -2.18893 D21 2.00337 -0.00449 -0.03071 0.00000 -0.03078 1.97260 D22 -0.05396 -0.00150 -0.03225 0.00000 -0.03330 -0.08726 D23 2.13956 -0.02261 -0.02784 0.00000 -0.02809 2.11148 D24 -0.00460 -0.00169 -0.00653 0.00000 -0.00558 -0.01018 D25 -2.06193 0.00130 -0.00806 0.00000 -0.00811 -2.07005 D26 -0.00292 -0.00163 -0.00605 0.00000 -0.00474 -0.00765 D27 3.13796 -0.00251 -0.00762 0.00000 -0.00470 3.13326 D28 -3.10460 0.02063 0.07508 0.00000 0.06710 -3.03750 D29 0.03628 0.01975 0.07351 0.00000 0.06713 0.10341 D30 1.77059 -0.00953 -0.04233 0.00000 -0.04276 1.72782 D31 -1.37172 -0.01041 -0.04391 0.00000 -0.04273 -1.41445 D32 0.49925 0.03119 0.07123 0.00000 0.07559 0.57483 D33 -2.69445 0.00043 -0.03461 0.00000 -0.03342 -2.72788 D34 -0.60839 0.01284 0.00139 0.00000 -0.00847 -0.61687 D35 -0.00453 -0.00162 -0.00641 0.00000 -0.00540 -0.00993 D36 -2.12908 0.01289 0.01234 0.00000 0.01132 -2.11776 D37 2.07756 -0.00606 -0.00641 0.00000 -0.00684 2.07072 D38 -1.94130 0.00513 0.02377 0.00000 0.02537 -1.91593 D39 2.21734 0.01964 0.04252 0.00000 0.04209 2.25942 D40 0.14079 0.00069 0.02377 0.00000 0.02393 0.16472 D41 2.42499 0.01755 0.03591 0.00000 0.04024 2.46523 D42 0.30044 0.03207 0.05466 0.00000 0.05695 0.35739 D43 -1.77611 0.01312 0.03591 0.00000 0.03880 -1.73731 D44 0.00513 0.00360 0.01060 0.00000 0.00902 0.01415 D45 -3.13589 0.00430 0.01185 0.00000 0.00899 -3.12690 D46 -2.76190 -0.00376 -0.01327 0.00000 -0.01251 -2.77441 D47 1.48275 -0.01450 -0.01287 0.00000 -0.01142 1.47133 D48 0.66155 -0.01208 -0.00887 0.00000 -0.00472 0.65683 D49 2.79783 -0.00133 -0.00139 0.00000 -0.00118 2.79665 D50 -1.48220 0.00075 -0.01582 0.00000 -0.01607 -1.49827 D51 1.84634 -0.00547 0.04025 0.00000 0.03878 1.88511 D52 -1.34076 -0.02236 -0.05085 0.00000 -0.05188 -1.39264 D53 -3.11213 0.03396 0.05884 0.00000 0.05908 -3.05306 D54 -0.01604 0.01706 -0.03226 0.00000 -0.03158 -0.04762 D55 0.01597 -0.01124 0.03192 0.00000 0.03200 0.04797 D56 3.11206 -0.02813 -0.05917 0.00000 -0.05866 3.05340 D57 0.00394 0.00141 0.00566 0.00000 0.00533 0.00927 D58 1.18790 0.03737 -0.03722 0.00000 -0.03690 1.15100 D59 -1.95377 0.01545 -0.03732 0.00000 -0.03775 -1.99151 D60 -0.51469 0.00549 0.04457 0.00000 0.04558 -0.46911 D61 0.66928 0.04145 0.00169 0.00000 0.00335 0.67263 D62 -2.47239 0.01953 0.00159 0.00000 0.00251 -2.46989 D63 -1.19614 -0.05510 0.01827 0.00000 0.01916 -1.17698 D64 -0.01217 -0.01913 -0.02461 0.00000 -0.02307 -0.03524 D65 3.12934 -0.04106 -0.02471 0.00000 -0.02391 3.10543 D66 1.95822 -0.01241 0.04375 0.00000 0.04387 2.00209 D67 -3.14100 0.02356 0.00088 0.00000 0.00164 -3.13936 D68 0.00052 0.00164 0.00077 0.00000 0.00079 0.00131 D69 2.76926 0.00874 -0.01420 0.00000 -0.01150 2.75776 D70 0.76702 0.01015 -0.01464 0.00000 -0.01226 0.75476 D71 -1.37509 0.00420 -0.01773 0.00000 -0.01384 -1.38893 D72 -2.11647 -0.00055 0.04900 0.00000 0.04794 -2.06853 D73 2.16447 0.00086 0.04856 0.00000 0.04718 2.21166 D74 0.02237 -0.00510 0.04547 0.00000 0.04560 0.06797 D75 0.98231 -0.01633 -0.03671 0.00000 -0.03647 0.94584 D76 -1.01993 -0.01492 -0.03715 0.00000 -0.03723 -1.05716 D77 3.12115 -0.02087 -0.04024 0.00000 -0.03881 3.08233 D78 -0.34875 -0.01006 -0.04428 0.00000 -0.04014 -0.38889 D79 -1.72701 -0.02596 -0.02620 0.00000 -0.02446 -1.75146 D80 1.41467 -0.00280 -0.02609 0.00000 -0.02354 1.39113 D81 -1.78435 -0.00231 -0.05996 0.00000 -0.05878 -1.84312 D82 3.12058 -0.01822 -0.04188 0.00000 -0.04310 3.07748 D83 -0.02093 0.00494 -0.04177 0.00000 -0.04218 -0.06311 D84 1.41148 0.02585 0.04841 0.00000 0.04881 1.46028 D85 0.03322 0.00994 0.06650 0.00000 0.06449 0.09771 D86 -3.10829 0.03310 0.06661 0.00000 0.06541 -3.04288 D87 1.54635 0.00191 0.02366 0.00000 0.01934 1.56569 D88 -2.59975 -0.00533 0.01663 0.00000 0.01388 -2.58587 D89 -0.59839 -0.00746 0.01530 0.00000 0.01296 -0.58543 D90 -0.02524 0.00111 -0.04995 0.00000 -0.04979 -0.07503 D91 2.11185 -0.00612 -0.05698 0.00000 -0.05525 2.05660 D92 -2.16998 -0.00825 -0.05831 0.00000 -0.05617 -2.22615 D93 -3.11600 0.02719 0.05162 0.00000 0.04895 -3.06705 D94 -0.97892 0.01996 0.04459 0.00000 0.04350 -0.93542 D95 1.02244 0.01782 0.04326 0.00000 0.04257 1.06501 D96 -0.00221 -0.00387 -0.00530 0.00000 -0.00488 -0.00710 D97 -2.13419 -0.00013 -0.00542 0.00000 -0.00585 -2.14003 D98 2.13429 0.00297 0.00391 0.00000 0.00293 2.13721 D99 2.13244 -0.00361 0.00014 0.00000 0.00100 2.13344 D100 0.00047 0.00012 0.00001 0.00000 0.00003 0.00050 D101 -2.01425 0.00323 0.00934 0.00000 0.00881 -2.00544 D102 -2.13519 -0.00612 -0.00750 0.00000 -0.00624 -2.14142 D103 2.01603 -0.00238 -0.00763 0.00000 -0.00720 2.00882 D104 0.00131 0.00072 0.00170 0.00000 0.00158 0.00289 Item Value Threshold Converged? Maximum Force 0.110955 0.000450 NO RMS Force 0.023734 0.000300 NO Maximum Displacement 0.220690 0.001800 NO RMS Displacement 0.055964 0.001200 NO Predicted change in Energy=-1.443442D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212683 -1.569138 1.157908 2 6 0 -0.598840 -0.416604 0.713093 3 6 0 -0.622267 -0.427992 -0.768283 4 6 0 0.182017 -1.594380 -1.203327 5 8 0 0.661200 -2.227415 -0.023930 6 1 0 -1.085035 0.119875 1.468453 7 1 0 -1.128040 0.082201 -1.566083 8 8 0 0.490478 -2.081665 -2.275410 9 8 0 0.551264 -2.035778 2.230441 10 6 0 -0.075713 1.079727 0.790164 11 6 0 -1.364737 1.007664 1.503578 12 6 0 -1.373685 1.001256 -1.450340 13 6 0 -0.072004 1.100622 -0.733264 14 1 0 -1.446942 1.073244 -2.595666 15 1 0 0.920848 1.191467 -1.232240 16 1 0 0.915985 1.158263 1.292058 17 1 0 -1.416754 1.075950 2.640417 18 6 0 -2.764545 1.011005 0.803474 19 1 0 -3.337328 1.917479 1.149709 20 1 0 -3.338364 0.115005 1.173590 21 6 0 -2.765060 1.002525 -0.730838 22 1 0 -3.338400 1.906657 -1.081750 23 1 0 -3.342303 0.103251 -1.087934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478095 0.000000 3 C 2.389470 1.481605 0.000000 4 C 2.361569 2.381084 1.482092 0.000000 5 O 1.425215 2.325928 2.332225 1.421734 0.000000 6 H 2.152504 1.046310 2.348894 3.417967 3.284253 7 H 3.456094 2.392384 1.073586 2.158418 3.303626 8 O 3.482460 3.590291 2.498853 1.217356 2.262642 9 O 1.217668 2.499361 3.599235 3.481657 2.265170 10 C 2.689776 1.587013 2.236224 3.345337 3.484678 11 C 3.040994 1.800001 2.788140 4.060839 4.111378 12 C 3.990796 2.700214 1.752878 3.036207 4.074276 13 C 3.284083 2.161361 1.625016 2.747458 3.480887 14 H 4.881173 3.726501 2.504621 3.421744 4.685343 15 H 3.719575 2.946127 2.284536 2.882299 3.635407 16 H 2.819813 2.260554 3.021164 3.787176 3.641367 17 H 3.442294 2.571241 3.809500 4.945816 4.725342 18 C 3.955584 2.595480 3.021670 4.415599 4.786198 19 H 4.975855 3.624623 4.068351 5.500520 5.877567 20 H 3.930205 2.828367 3.382736 4.578735 4.787222 21 C 4.364374 2.965025 2.576692 3.956315 4.761458 22 H 5.450450 4.015494 3.595306 4.966425 5.848618 23 H 4.525330 3.322730 2.789801 3.913579 4.753119 6 7 8 9 10 6 H 0.000000 7 H 3.035075 0.000000 8 O 4.620122 2.793754 0.000000 9 O 2.811573 4.660417 4.506494 0.000000 10 C 1.549233 2.766650 4.439901 3.489107 0.000000 11 C 0.931469 3.214861 5.221736 3.669049 1.475037 12 C 3.062598 0.958332 3.695978 5.145596 2.590512 13 C 2.614509 1.687004 3.580719 4.359933 1.523577 14 H 4.190101 1.464208 3.716128 6.078663 3.652966 15 H 3.530668 2.353691 3.462198 4.747826 2.257374 16 H 2.261293 3.674904 4.837873 3.348952 1.114240 17 H 1.548424 4.331921 6.146008 3.704595 2.285134 18 C 2.014215 3.025827 5.444200 4.723739 2.689743 19 H 2.899275 3.952813 6.509738 5.649546 3.386625 20 H 2.272545 3.520287 5.601874 4.568589 3.423828 21 C 2.904898 2.055351 4.743043 5.385021 3.090630 22 H 3.843667 2.906701 5.656133 6.453130 3.851364 23 H 3.410373 2.265399 4.568826 5.544990 3.892476 11 12 13 14 15 11 C 0.000000 12 C 2.953939 0.000000 13 C 2.585201 1.489445 0.000000 14 H 4.100593 1.149922 2.315112 0.000000 15 H 3.569647 2.312711 1.114892 2.734838 0.000000 16 H 2.295455 3.576030 2.254191 4.550280 2.524521 17 H 1.140075 4.091666 3.631899 5.236171 4.524953 18 C 1.565126 2.648446 3.101512 3.646108 4.214121 19 H 2.200932 3.384614 3.856836 4.279501 4.932832 20 H 2.191104 3.395647 3.908535 4.324696 5.008760 21 C 2.636958 1.566400 2.694843 2.284737 3.724651 22 H 3.374531 2.194473 3.382378 2.562057 4.321497 23 H 3.382996 2.193903 3.437353 2.608934 4.402215 16 17 18 19 20 16 H 0.000000 17 H 2.695648 0.000000 18 C 3.715737 2.279280 0.000000 19 H 4.322886 2.572738 1.126789 0.000000 20 H 4.381998 2.601458 1.126531 1.802633 0.000000 21 C 4.203148 3.631622 1.534335 2.168199 2.177892 22 H 4.928981 4.270518 2.164618 2.231486 2.880378 23 H 4.991035 4.307491 2.176062 2.880711 2.261558 21 22 23 21 C 0.000000 22 H 1.126638 0.000000 23 H 1.126686 1.803421 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 -1.462401 1.203692 -0.199904 2 6 0 -0.074205 0.713808 -0.066901 3 6 0 -0.118162 -0.767143 -0.064263 4 6 0 -1.542184 -1.156524 -0.195180 5 8 0 -2.294435 0.048136 -0.260293 6 1 0 0.674634 1.443523 -0.105891 7 1 0 0.570422 -1.589762 -0.105943 8 8 0 -2.149610 -2.209859 -0.254149 9 8 0 -2.000567 2.294161 -0.262906 10 6 0 0.733494 0.789139 1.297120 11 6 0 1.534038 1.456192 0.253135 12 6 0 1.434477 -1.495732 0.297751 13 6 0 0.695255 -0.733293 1.342110 14 1 0 1.497739 -2.643848 0.309859 15 1 0 0.107347 -1.197086 2.168091 16 1 0 0.170965 1.325588 2.095440 17 1 0 1.658376 2.589338 0.236123 18 6 0 2.415536 0.705728 -0.800138 19 1 0 3.488796 1.018369 -0.658639 20 1 0 2.114087 1.067107 -1.823664 21 6 0 2.357223 -0.827326 -0.777136 22 1 0 3.405351 -1.211294 -0.624455 23 1 0 2.030756 -1.192689 -1.791704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2779765 0.8491604 0.6074684 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 472.2227469661 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) = 0.592154943498 A.U. after 20 cycles Convg = 0.8731D-08 -V/T = 1.0125 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 -0.012481897 -0.004659192 -0.025351017 2 6 0.160214649 -0.143637928 -0.163244097 3 6 0.157389345 -0.099854171 0.156044304 4 6 -0.007659283 -0.006190642 0.027079920 5 8 0.000945143 -0.004147914 -0.003269451 6 1 -0.077334902 -0.190851308 0.141950239 7 1 -0.065158721 -0.172355488 -0.140059984 8 8 0.001632727 0.000550911 0.003113126 9 8 0.002277761 -0.000040646 -0.005071159 10 6 0.048292925 0.014178349 -0.044334984 11 6 -0.148679962 0.238016332 0.047502192 12 6 -0.120512851 0.207690248 -0.008430493 13 6 0.028143496 0.003812975 0.013818921 14 1 -0.001868614 0.036237668 0.009841706 15 1 -0.012558619 0.016828125 0.000793948 16 1 -0.010188572 0.016930241 -0.000522778 17 1 -0.002320815 0.030763724 -0.009139131 18 6 0.021718561 0.029319340 0.000273101 19 1 0.003719202 -0.002075700 -0.000590071 20 1 0.005323783 0.001851356 -0.000118290 21 6 0.020334755 0.027504735 -0.000134491 22 1 0.003587011 -0.001797212 -0.000025145 23 1 0.005184877 0.001926194 -0.000126363 ------------------------------------------------------------------- Cartesian Forces: Max 0.238016332 RMS 0.076139394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.143664092 RMS 0.025769244 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.646 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.08870. Iteration 1 RMS(Cart)= 0.05902148 RMS(Int)= 0.00531467 Iteration 2 RMS(Cart)= 0.00204811 RMS(Int)= 0.00429750 Iteration 3 RMS(Cart)= 0.00001639 RMS(Int)= 0.00429746 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00429746 Iteration 1 RMS(Cart)= 0.00048622 RMS(Int)= 0.00048338 Iteration 2 RMS(Cart)= 0.00027371 RMS(Int)= 0.00053932 Iteration 3 RMS(Cart)= 0.00015472 RMS(Int)= 0.00061144 Iteration 4 RMS(Cart)= 0.00008785 RMS(Int)= 0.00066120 Iteration 5 RMS(Cart)= 0.00005013 RMS(Int)= 0.00069172 Iteration 6 RMS(Cart)= 0.00002875 RMS(Int)= 0.00070974 Iteration 7 RMS(Cart)= 0.00001657 RMS(Int)= 0.00072024 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00072633 Iteration 9 RMS(Cart)= 0.00000559 RMS(Int)= 0.00072984 Iteration 10 RMS(Cart)= 0.00000327 RMS(Int)= 0.00073188 Iteration 11 RMS(Cart)= 0.00000192 RMS(Int)= 0.00073306 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00073374 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00073414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79319 -0.00135 -0.02655 0.00000 -0.02640 2.76679 R2 2.69327 -0.01658 0.02195 0.00000 0.02237 2.71564 R3 2.30106 -0.00382 0.00157 0.00000 0.00157 2.30263 R4 2.79983 -0.03128 0.18451 0.00000 0.19306 2.99289 R5 1.97724 0.07727 -0.05626 0.00000 -0.03845 1.93879 R6 2.99902 0.03500 -0.03526 0.00000 -0.02916 2.96986 R7 3.40151 0.14366 0.00000 0.00000 0.00000 3.40151 R8 2.80075 0.00046 -0.02116 0.00000 -0.02152 2.77923 R9 2.02878 0.07579 -0.01730 0.00000 0.00479 2.03357 R10 3.31246 0.13014 0.00000 0.00000 0.00000 3.31246 R11 3.07084 0.04207 0.00614 0.00000 0.01880 3.08963 R12 2.68669 -0.02073 0.01713 0.00000 0.01730 2.70398 R13 2.30047 -0.00255 0.00115 0.00000 0.00115 2.30162 R14 2.92763 0.06497 0.21972 0.00000 0.20742 3.13505 R15 1.76022 0.12477 0.17839 0.00000 0.18609 1.94631 R16 1.81099 0.13125 0.19319 0.00000 0.19806 2.00904 R17 2.78742 0.03839 0.18129 0.00000 0.17789 2.96531 R18 2.87914 0.00398 0.10259 0.00000 0.09586 2.97500 R19 2.10561 -0.00811 0.01959 0.00000 0.01959 2.12520 R20 2.15443 -0.00716 0.05347 0.00000 0.05347 2.20790 R21 2.95766 -0.03208 0.11411 0.00000 0.11365 3.07131 R22 2.81464 0.03180 0.20020 0.00000 0.19326 3.00791 R23 2.17304 -0.00741 0.06698 0.00000 0.06698 2.24001 R24 2.96007 -0.02942 0.11560 0.00000 0.11390 3.07397 R25 2.10684 -0.01017 0.02048 0.00000 0.02048 2.12732 R26 2.12932 -0.00374 0.00176 0.00000 0.00176 2.13109 R27 2.12883 -0.00422 0.00140 0.00000 0.00140 2.13024 R28 2.89947 -0.00911 0.01654 0.00000 0.01417 2.91365 R29 2.12904 -0.00326 0.00155 0.00000 0.00155 2.13059 R30 2.12913 -0.00415 0.00162 0.00000 0.00162 2.13075 A1 1.85811 0.01293 -0.02266 0.00000 -0.02156 1.83655 A2 2.36964 -0.00236 0.01350 0.00000 0.01295 2.38259 A3 2.05544 -0.01057 0.00916 0.00000 0.00860 2.06404 A4 1.87924 -0.00436 -0.00450 0.00000 -0.00723 1.87201 A5 2.02380 -0.00996 -0.07345 0.00000 -0.07798 1.94582 A6 2.14075 0.00261 -0.02764 0.00000 -0.02753 2.11323 A7 2.37231 0.01275 0.07035 0.00000 0.06987 2.44218 A8 1.63185 0.00550 -0.01522 0.00000 -0.01607 1.61578 A9 1.86602 -0.00509 -0.01361 0.00000 -0.01409 1.85194 A10 2.41403 0.01857 0.09904 0.00000 0.09076 2.50479 A11 1.53666 0.00581 -0.01122 0.00000 -0.01576 1.52089 A12 1.99492 -0.01520 -0.09338 0.00000 -0.09217 1.90275 A13 2.16865 0.00153 -0.03625 0.00000 -0.03509 2.13356 A14 1.29585 0.01178 0.15132 0.00000 0.14380 1.43965 A15 1.86483 0.01367 -0.01794 0.00000 -0.01764 1.84719 A16 2.36175 -0.00462 0.00785 0.00000 0.00771 2.36946 A17 2.05661 -0.00904 0.01008 0.00000 0.00993 2.06654 A18 1.95645 -0.01720 0.05860 0.00000 0.06037 2.01683 A19 2.28557 -0.05120 -0.15714 0.00000 -0.15253 2.13304 A20 2.07916 -0.04885 -0.17079 0.00000 -0.15851 1.92065 A21 1.25493 0.04314 -0.03213 0.00000 -0.03434 1.22059 A22 1.53596 -0.00252 0.02758 0.00000 0.02974 1.56571 A23 1.96244 -0.01179 0.02585 0.00000 0.02601 1.98845 A24 2.03517 0.01333 0.02094 0.00000 0.02323 2.05840 A25 2.01120 -0.01442 -0.00811 0.00000 -0.00922 2.00198 A26 2.07877 -0.00268 -0.02009 0.00000 -0.02060 2.05817 A27 2.16926 0.00129 0.03148 0.00000 0.03286 2.20212 A28 2.03449 0.00015 -0.01203 0.00000 -0.01354 2.02095 A29 1.67940 -0.00451 -0.01142 0.00000 -0.00746 1.67194 A30 1.82733 0.02836 0.08963 0.00000 0.09230 1.91963 A31 2.11675 0.00762 -0.00181 0.00000 -0.00524 2.11151 A32 2.17139 -0.00892 0.01307 0.00000 0.01355 2.18494 A33 1.98790 -0.00061 -0.01816 0.00000 -0.02199 1.96591 A34 1.46873 -0.00325 0.02284 0.00000 0.01543 1.48416 A35 1.52685 0.00023 0.00597 0.00000 0.01173 1.53859 A36 1.85869 0.02543 0.06796 0.00000 0.06683 1.92552 A37 2.13059 0.00702 0.00763 0.00000 0.00165 2.13224 A38 2.15927 -0.00854 0.00426 0.00000 0.00479 2.16406 A39 1.98325 -0.00157 -0.02160 0.00000 -0.02551 1.95774 A40 1.57862 -0.00882 -0.00121 0.00000 0.00198 1.58060 A41 1.19280 0.03637 -0.04384 0.00000 -0.04448 1.14832 A42 1.94825 -0.01045 0.04345 0.00000 0.04287 1.99113 A43 2.06957 -0.00309 -0.02592 0.00000 -0.02298 2.04659 A44 2.03845 0.00341 -0.00968 0.00000 -0.01343 2.02502 A45 2.17516 -0.00034 0.03560 0.00000 0.03641 2.21157 A46 1.89537 -0.00285 0.00695 0.00000 0.00772 1.90309 A47 1.88274 -0.00690 -0.00209 0.00000 -0.00081 1.88192 A48 2.03487 0.01075 0.00751 0.00000 0.00421 2.03909 A49 1.85456 0.00269 -0.00140 0.00000 -0.00192 1.85263 A50 1.88762 -0.00913 -0.01016 0.00000 -0.00790 1.87971 A51 1.90072 0.00496 -0.00144 0.00000 -0.00179 1.89893 A52 2.04770 0.01241 0.01655 0.00000 0.01197 2.05968 A53 1.88558 -0.00562 0.00006 0.00000 0.00170 1.88729 A54 1.88479 -0.00549 -0.00064 0.00000 0.00057 1.88536 A55 1.88304 -0.00929 -0.01333 0.00000 -0.01047 1.87258 A56 1.89813 0.00452 -0.00332 0.00000 -0.00358 1.89456 A57 1.85572 0.00279 -0.00061 0.00000 -0.00135 1.85437 D1 0.00925 0.00183 0.00631 0.00000 0.00444 0.01369 D2 3.03823 -0.00830 -0.07379 0.00000 -0.06514 2.97309 D3 -1.84562 -0.00335 0.04483 0.00000 0.04385 -1.80177 D4 -3.13302 0.00310 0.00574 0.00000 0.00279 -3.13022 D5 -0.10403 -0.00702 -0.07436 0.00000 -0.06679 -0.17083 D6 1.29530 -0.00207 0.04426 0.00000 0.04220 1.33750 D7 -0.01473 -0.00275 -0.01025 0.00000 -0.00781 -0.02254 D8 3.12739 -0.00376 -0.00980 0.00000 -0.00652 3.12087 D9 -0.00101 -0.00019 -0.00074 0.00000 -0.00089 -0.00190 D10 2.98717 -0.01828 -0.11582 0.00000 -0.12797 2.85920 D11 -2.18842 -0.00295 0.04462 0.00000 0.04339 -2.14503 D12 -2.99684 0.01559 0.10815 0.00000 0.11832 -2.87851 D13 -0.00866 -0.00250 -0.00692 0.00000 -0.00875 -0.01741 D14 1.09894 0.01283 0.15352 0.00000 0.16260 1.26154 D15 2.19696 0.00374 -0.03951 0.00000 -0.03960 2.15737 D16 -1.09805 -0.01435 -0.15459 0.00000 -0.16667 -1.26472 D17 0.00955 0.00098 0.00585 0.00000 0.00468 0.01423 D18 2.68608 -0.00518 0.06038 0.00000 0.06084 2.74691 D19 -0.61005 -0.02139 -0.05324 0.00000 -0.05676 -0.66680 D20 -2.18893 -0.01396 -0.05800 0.00000 -0.06013 -2.24906 D21 1.97260 -0.00166 -0.03350 0.00000 -0.03337 1.93923 D22 -0.08726 0.00144 -0.03626 0.00000 -0.03787 -0.12513 D23 2.11148 -0.01347 -0.03058 0.00000 -0.03134 2.08014 D24 -0.01018 -0.00117 -0.00608 0.00000 -0.00458 -0.01476 D25 -2.07005 0.00192 -0.00883 0.00000 -0.00908 -2.07912 D26 -0.00765 -0.00152 -0.00516 0.00000 -0.00314 -0.01079 D27 3.13326 -0.00293 -0.00511 0.00000 -0.00060 3.13266 D28 -3.03750 0.00850 0.07305 0.00000 0.06012 -2.97738 D29 0.10341 0.00709 0.07309 0.00000 0.06266 0.16608 D30 1.72782 0.00280 -0.04656 0.00000 -0.04674 1.68108 D31 -1.41445 0.00139 -0.04652 0.00000 -0.04420 -1.45865 D32 0.57483 0.02679 0.08229 0.00000 0.08945 0.66428 D33 -2.72788 0.00864 -0.03639 0.00000 -0.03460 -2.76248 D34 -0.61687 0.01541 -0.00922 0.00000 -0.02356 -0.64043 D35 -0.00993 -0.00111 -0.00588 0.00000 -0.00427 -0.01419 D36 -2.11776 0.00651 0.01232 0.00000 0.01169 -2.10607 D37 2.07072 -0.00382 -0.00744 0.00000 -0.00775 2.06297 D38 -1.91593 0.00070 0.02762 0.00000 0.02945 -1.88648 D39 2.25942 0.00833 0.04582 0.00000 0.04541 2.30483 D40 0.16472 -0.00201 0.02605 0.00000 0.02597 0.19069 D41 2.46523 0.01188 0.04381 0.00000 0.05028 2.51551 D42 0.35739 0.01950 0.06201 0.00000 0.06624 0.42363 D43 -1.73731 0.00917 0.04224 0.00000 0.04680 -1.69051 D44 0.01415 0.00264 0.00982 0.00000 0.00727 0.02142 D45 -3.12690 0.00376 0.00979 0.00000 0.00525 -3.12165 D46 -2.77441 0.00210 -0.01362 0.00000 -0.01196 -2.78638 D47 1.47133 -0.00289 -0.01244 0.00000 -0.01051 1.46082 D48 0.65683 -0.01208 -0.00513 0.00000 0.00024 0.65707 D49 2.79665 -0.00463 -0.00128 0.00000 -0.00133 2.79532 D50 -1.49827 -0.00408 -0.01749 0.00000 -0.01743 -1.51570 D51 1.88511 0.00265 0.04221 0.00000 0.03968 1.92479 D52 -1.39264 -0.01546 -0.05648 0.00000 -0.05844 -1.45108 D53 -3.05306 0.02867 0.06432 0.00000 0.06437 -2.98868 D54 -0.04762 0.01055 -0.03438 0.00000 -0.03374 -0.08136 D55 0.04797 -0.00941 0.03484 0.00000 0.03483 0.08280 D56 3.05340 -0.02752 -0.06386 0.00000 -0.06328 2.99012 D57 0.00927 0.00083 0.00580 0.00000 0.00502 0.01429 D58 1.15100 0.03865 -0.04017 0.00000 -0.03967 1.11134 D59 -1.99151 0.01691 -0.04109 0.00000 -0.04178 -2.03329 D60 -0.46911 -0.00696 0.04962 0.00000 0.05059 -0.41851 D61 0.67263 0.03086 0.00365 0.00000 0.00591 0.67854 D62 -2.46989 0.00912 0.00273 0.00000 0.00380 -2.46609 D63 -1.17698 -0.04898 0.02086 0.00000 0.02219 -1.15479 D64 -0.03524 -0.01116 -0.02511 0.00000 -0.02250 -0.05774 D65 3.10543 -0.03290 -0.02603 0.00000 -0.02461 3.08082 D66 2.00209 -0.01385 0.04776 0.00000 0.04756 2.04965 D67 -3.13936 0.02397 0.00178 0.00000 0.00288 -3.13648 D68 0.00131 0.00223 0.00086 0.00000 0.00077 0.00208 D69 2.75776 -0.00315 -0.01252 0.00000 -0.00905 2.74871 D70 0.75476 -0.00126 -0.01334 0.00000 -0.01032 0.74444 D71 -1.38893 -0.00987 -0.01507 0.00000 -0.01027 -1.39920 D72 -2.06853 0.00382 0.05220 0.00000 0.05078 -2.01775 D73 2.21166 0.00571 0.05137 0.00000 0.04951 2.26117 D74 0.06797 -0.00290 0.04965 0.00000 0.04956 0.11752 D75 0.94584 -0.01246 -0.03971 0.00000 -0.03934 0.90650 D76 -1.05716 -0.01058 -0.04053 0.00000 -0.04061 -1.09777 D77 3.08233 -0.01919 -0.04226 0.00000 -0.04056 3.04178 D78 -0.38889 -0.00851 -0.04370 0.00000 -0.03804 -0.42693 D79 -1.75146 -0.02238 -0.02663 0.00000 -0.02491 -1.77637 D80 1.39113 0.00120 -0.02562 0.00000 -0.02251 1.36862 D81 -1.84312 -0.00545 -0.06399 0.00000 -0.06165 -1.90478 D82 3.07748 -0.01932 -0.04692 0.00000 -0.04852 3.02896 D83 -0.06311 0.00426 -0.04592 0.00000 -0.04613 -0.10923 D84 1.46028 0.01925 0.05314 0.00000 0.05392 1.51421 D85 0.09771 0.00539 0.07021 0.00000 0.06705 0.16476 D86 -3.04288 0.02897 0.07121 0.00000 0.06945 -2.97344 D87 1.56569 0.01160 0.02105 0.00000 0.01545 1.58114 D88 -2.58587 0.00345 0.01512 0.00000 0.01142 -2.57445 D89 -0.58543 0.00107 0.01411 0.00000 0.01100 -0.57443 D90 -0.07503 0.00105 -0.05421 0.00000 -0.05353 -0.12856 D91 2.05660 -0.00709 -0.06015 0.00000 -0.05757 1.99903 D92 -2.22615 -0.00947 -0.06115 0.00000 -0.05799 -2.28414 D93 -3.06705 0.02309 0.05329 0.00000 0.04990 -3.01715 D94 -0.93542 0.01495 0.04736 0.00000 0.04586 -0.88956 D95 1.06501 0.01257 0.04635 0.00000 0.04544 1.11046 D96 -0.00710 -0.00273 -0.00532 0.00000 -0.00462 -0.01172 D97 -2.14003 0.00353 -0.00637 0.00000 -0.00676 -2.14679 D98 2.13721 0.00281 0.00319 0.00000 0.00203 2.13925 D99 2.13344 -0.00622 0.00108 0.00000 0.00222 2.13565 D100 0.00050 0.00004 0.00003 0.00000 0.00008 0.00058 D101 -2.00544 -0.00068 0.00959 0.00000 0.00887 -1.99657 D102 -2.14142 -0.00532 -0.00679 0.00000 -0.00512 -2.14655 D103 2.00882 0.00095 -0.00784 0.00000 -0.00726 2.00156 D104 0.00289 0.00022 0.00172 0.00000 0.00153 0.00442 Item Value Threshold Converged? Maximum Force 0.069377 0.000450 NO RMS Force 0.015230 0.000300 NO Maximum Displacement 0.237183 0.001800 NO RMS Displacement 0.059140 0.001200 NO Predicted change in Energy=-2.755492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259166 -1.557852 1.193277 2 6 0 -0.563028 -0.422900 0.769554 3 6 0 -0.598943 -0.433880 -0.813770 4 6 0 0.214907 -1.585127 -1.232409 5 8 0 0.695517 -2.183359 -0.024697 6 1 0 -1.056294 0.000834 1.563117 7 1 0 -1.120679 -0.043311 -1.670089 8 8 0 0.535759 -2.086639 -2.294939 9 8 0 0.621481 -2.040664 2.251750 10 6 0 -0.005272 1.045598 0.817403 11 6 0 -1.394543 0.973451 1.543370 12 6 0 -1.401442 0.967210 -1.496064 13 6 0 0.003023 1.085149 -0.756383 14 1 0 -1.509952 1.098910 -2.669081 15 1 0 1.012177 1.198024 -1.242324 16 1 0 0.999475 1.135962 1.314451 17 1 0 -1.474272 1.094187 2.702747 18 6 0 -2.841283 1.043608 0.806135 19 1 0 -3.379741 1.976337 1.140557 20 1 0 -3.458972 0.175736 1.174919 21 6 0 -2.838002 1.031538 -0.735650 22 1 0 -3.375562 1.961150 -1.079190 23 1 0 -3.459061 0.159256 -1.088864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464125 0.000000 3 C 2.455179 1.583769 0.000000 4 C 2.426243 2.442091 1.470707 0.000000 5 O 1.437054 2.305209 2.314938 1.430886 0.000000 6 H 2.072853 1.025964 2.459214 3.456325 3.218803 7 H 3.520891 2.531190 1.076121 2.086276 3.253565 8 O 3.538895 3.656020 2.492594 1.217962 2.277910 9 O 1.218501 2.493417 3.669959 3.537256 2.282116 10 C 2.643702 1.571581 2.280795 3.342292 3.409750 11 C 3.043816 1.800001 2.858263 4.103851 4.097882 12 C 4.045506 2.787179 1.752879 3.032576 4.060571 13 C 3.294274 2.218808 1.634964 2.720638 3.420242 14 H 5.010586 3.877729 2.573240 3.499031 4.757115 15 H 3.754202 3.025941 2.332912 2.895111 3.607858 16 H 2.796315 2.273407 3.090092 3.808723 3.592158 17 H 3.509504 2.620906 3.932821 5.051484 4.784270 18 C 4.065742 2.709692 3.136105 4.517322 4.859275 19 H 5.072959 3.718582 4.166698 5.588960 5.938738 20 H 4.102464 2.984824 3.536422 4.732150 4.925869 21 C 4.474166 3.091365 2.677114 4.051414 4.829780 22 H 5.546055 4.124548 3.676443 5.048863 5.904455 23 H 4.688480 3.489933 2.933899 4.069584 4.886800 6 7 8 9 10 6 H 0.000000 7 H 3.234148 0.000000 8 O 4.666559 2.703593 0.000000 9 O 2.730725 4.733430 4.547729 0.000000 10 C 1.658996 2.935553 4.448629 3.460518 0.000000 11 C 1.029945 3.381586 5.274736 3.694733 1.569174 12 C 3.226700 1.063139 3.703639 5.213985 2.703251 13 C 2.770915 1.836025 3.565278 4.382016 1.574305 14 H 4.395802 1.566584 3.804292 6.214057 3.797693 15 H 3.685421 2.504590 3.481952 4.780198 2.302370 16 H 2.361469 3.846195 4.860853 3.333522 1.124606 17 H 1.633672 4.532176 6.255777 3.797746 2.390574 18 C 2.201496 3.205238 5.551533 4.857291 2.836034 19 H 3.078892 4.133046 6.606175 5.777614 3.515358 20 H 2.440113 3.689127 5.754661 4.766769 3.579458 21 C 3.085639 2.231070 4.851461 5.507360 3.230563 22 H 4.025373 3.074333 5.758565 6.563995 3.974186 23 H 3.582093 2.418034 4.738908 5.714033 4.043281 11 12 13 14 15 11 C 0.000000 12 C 3.039448 0.000000 13 C 2.693423 1.591716 0.000000 14 H 4.215898 1.185364 2.438790 0.000000 15 H 3.688200 2.437871 1.125731 2.899412 0.000000 16 H 2.410423 3.700253 2.298663 4.708197 2.557559 17 H 1.168370 4.201362 3.761391 5.371948 4.664417 18 C 1.625267 2.716450 3.245499 3.721911 4.366827 19 H 2.260320 3.447285 3.979408 4.333512 5.056958 20 H 2.243651 3.463237 4.067231 4.407637 5.184525 21 C 2.698311 1.626675 2.841607 2.346574 3.886942 22 H 3.431880 2.249189 3.505199 2.598406 4.456593 23 H 3.442935 2.247755 3.599146 2.679378 4.592881 16 17 18 19 20 16 H 0.000000 17 H 2.836994 0.000000 18 C 3.875350 2.338464 0.000000 19 H 4.462510 2.617143 1.127722 0.000000 20 H 4.562812 2.667742 1.127273 1.802671 0.000000 21 C 4.352017 3.699495 1.541836 2.169396 2.183638 22 H 5.054839 4.320830 2.163743 2.219803 2.876746 23 H 5.158336 4.380616 2.180539 2.877220 2.263842 21 22 23 21 C 0.000000 22 H 1.127461 0.000000 23 H 1.127542 1.803854 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 -1.475829 1.227584 -0.219950 2 6 0 -0.094218 0.769353 -0.062355 3 6 0 -0.121578 -0.814180 -0.061497 4 6 0 -1.532709 -1.197991 -0.217630 5 8 0 -2.265664 0.028939 -0.287293 6 1 0 0.572092 1.542994 -0.162915 7 1 0 0.494090 -1.690207 -0.169040 8 8 0 -2.148938 -2.245975 -0.291278 9 8 0 -2.047997 2.300630 -0.297017 10 6 0 0.625883 0.828342 1.333296 11 6 0 1.520605 1.506151 0.236776 12 6 0 1.437643 -1.531617 0.294449 13 6 0 0.606797 -0.744408 1.400593 14 1 0 1.576057 -2.708401 0.327764 15 1 0 0.002957 -1.195728 2.236630 16 1 0 0.035077 1.359378 2.129341 17 1 0 1.695274 2.661384 0.232749 18 6 0 2.519591 0.718879 -0.775016 19 1 0 3.581929 1.029275 -0.558571 20 1 0 2.297378 1.070859 -1.822621 21 6 0 2.466357 -0.821777 -0.746679 22 1 0 3.507280 -1.188878 -0.516713 23 1 0 2.223419 -1.191443 -1.783829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296962 0.8264701 0.5893926 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 466.6372719638 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) = 0.541701407049 A.U. after 23 cycles Convg = 0.4769D-08 -V/T = 1.0116 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 -0.003331234 -0.009283972 -0.048903251 2 6 0.150720093 -0.110906257 -0.208658229 3 6 0.144583729 -0.055341387 0.180815404 4 6 0.000850812 -0.009615110 0.051912855 5 8 0.008049833 -0.016107346 -0.004910203 6 1 -0.102142006 -0.103678808 0.142188045 7 1 -0.076561973 -0.095742226 -0.111638439 8 8 0.001140458 0.000283945 0.006301698 9 8 0.001145586 -0.000322398 -0.009507777 10 6 -0.015438369 0.001207809 -0.043980279 11 6 -0.100545985 0.173056982 0.013860490 12 6 -0.074013448 0.145175245 0.014055874 13 6 -0.034043212 -0.022602001 0.016588872 14 1 0.004463604 0.023967982 0.036498247 15 1 -0.025367338 0.013359652 0.002750539 16 1 -0.021622487 0.015601457 -0.003028671 17 1 0.002079031 0.022642549 -0.032394290 18 6 0.055740447 0.014985424 0.005160909 19 1 0.008032713 -0.003639518 0.000580811 20 1 0.009338431 0.002566270 0.000068583 21 6 0.049926849 0.015056842 -0.005626111 22 1 0.007557666 -0.003257515 -0.001466835 23 1 0.009436800 0.002592381 -0.000668240 ------------------------------------------------------------------- Cartesian Forces: Max 0.208658229 RMS 0.065105969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.109398015 RMS 0.023204949 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00787 0.00900 0.00931 0.01255 0.01918 Eigenvalues --- 0.02197 0.02528 0.02787 0.03192 0.03407 Eigenvalues --- 0.03511 0.03631 0.03782 0.04011 0.04587 Eigenvalues --- 0.05068 0.05325 0.05433 0.05916 0.07106 Eigenvalues --- 0.07240 0.08619 0.09198 0.09359 0.09385 Eigenvalues --- 0.10529 0.11765 0.12084 0.12391 0.12598 Eigenvalues --- 0.14670 0.15433 0.16388 0.17567 0.19700 Eigenvalues --- 0.21027 0.24948 0.25000 0.25481 0.28062 Eigenvalues --- 0.30508 0.31009 0.31012 0.31012 0.31012 Eigenvalues --- 0.31099 0.31317 0.32938 0.33563 0.33602 Eigenvalues --- 0.33675 0.33687 0.34999 0.36801 0.38618 Eigenvalues --- 0.43160 0.45336 0.55361 0.63712 0.96941 Eigenvalues --- 0.969661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.41124406D-01 EMin= 7.86575290D-03 Quartic linear search produced a step of 0.01559. Iteration 1 RMS(Cart)= 0.04961521 RMS(Int)= 0.00233358 Iteration 2 RMS(Cart)= 0.00193709 RMS(Int)= 0.00148676 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00148676 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148676 Iteration 1 RMS(Cart)= 0.00037759 RMS(Int)= 0.00037192 Iteration 2 RMS(Cart)= 0.00020947 RMS(Int)= 0.00041530 Iteration 3 RMS(Cart)= 0.00011619 RMS(Int)= 0.00046998 Iteration 4 RMS(Cart)= 0.00006444 RMS(Int)= 0.00050674 Iteration 5 RMS(Cart)= 0.00003574 RMS(Int)= 0.00052866 Iteration 6 RMS(Cart)= 0.00001982 RMS(Int)= 0.00054123 Iteration 7 RMS(Cart)= 0.00001099 RMS(Int)= 0.00054831 Iteration 8 RMS(Cart)= 0.00000610 RMS(Int)= 0.00055228 Iteration 9 RMS(Cart)= 0.00000338 RMS(Int)= 0.00055448 Iteration 10 RMS(Cart)= 0.00000188 RMS(Int)= 0.00055571 Iteration 11 RMS(Cart)= 0.00000104 RMS(Int)= 0.00055639 Iteration 12 RMS(Cart)= 0.00000058 RMS(Int)= 0.00055677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76679 0.01242 -0.00041 0.01829 0.01773 2.78452 R2 2.71564 -0.03167 0.00035 -0.04172 -0.04109 2.67455 R3 2.30263 -0.00779 0.00002 -0.00618 -0.00616 2.29648 R4 2.99289 -0.08275 0.00301 -0.08199 -0.07983 2.91306 R5 1.93879 0.09879 -0.00060 0.13835 0.14566 2.08446 R6 2.96986 0.01777 -0.00045 -0.02539 -0.02728 2.94258 R7 3.40151 0.10940 0.00000 0.00000 -0.00001 3.40150 R8 2.77923 0.01251 -0.00034 0.01759 0.01720 2.79644 R9 2.03357 0.07525 0.00007 0.12455 0.13121 2.16478 R10 3.31246 0.08577 0.00000 0.00000 0.00000 3.31247 R11 3.08963 0.00891 0.00029 -0.04390 -0.04355 3.04608 R12 2.70398 -0.03774 0.00027 -0.05214 -0.05152 2.65246 R13 2.30162 -0.00531 0.00002 -0.00421 -0.00419 2.29743 R14 3.13505 0.03891 0.00323 0.13302 0.13994 3.27499 R15 1.94631 0.07400 0.00290 0.04768 0.06012 2.00643 R16 2.00904 0.07821 0.00309 0.06278 0.07342 2.08246 R17 2.96531 -0.01046 0.00277 -0.05872 -0.05731 2.90800 R18 2.97500 -0.03165 0.00149 -0.06647 -0.06568 2.90932 R19 2.12520 -0.01940 0.00031 -0.03505 -0.03474 2.09045 R20 2.20790 -0.02995 0.00083 -0.05179 -0.05096 2.15694 R21 3.07131 -0.07788 0.00177 -0.14175 -0.13961 2.93170 R22 3.00791 -0.02368 0.00301 -0.06229 -0.05937 2.94853 R23 2.24001 -0.03386 0.00104 -0.05821 -0.05717 2.18284 R24 3.07397 -0.07545 0.00178 -0.14234 -0.13982 2.93416 R25 2.12732 -0.02259 0.00032 -0.04113 -0.04081 2.08651 R26 2.13109 -0.00667 0.00003 -0.01324 -0.01321 2.11787 R27 2.13024 -0.00707 0.00002 -0.01414 -0.01412 2.11611 R28 2.91365 -0.02612 0.00022 -0.06556 -0.06415 2.84950 R29 2.13059 -0.00584 0.00002 -0.01158 -0.01156 2.11903 R30 2.13075 -0.00699 0.00003 -0.01398 -0.01395 2.11679 A1 1.83655 0.02780 -0.00034 0.06168 0.06094 1.89750 A2 2.38259 -0.00756 0.00020 -0.01599 -0.01559 2.36701 A3 2.06404 -0.02024 0.00013 -0.04569 -0.04535 2.01868 A4 1.87201 -0.00841 -0.00011 -0.02592 -0.02576 1.84625 A5 1.94582 0.00269 -0.00122 -0.02220 -0.01954 1.92628 A6 2.11323 0.01033 -0.00043 0.01654 0.01569 2.12892 A7 2.44218 0.00459 0.00109 0.03638 0.03183 2.47402 A8 1.61578 0.00726 -0.00025 -0.00834 -0.00785 1.60793 A9 1.85194 -0.00730 -0.00022 -0.01886 -0.01883 1.83311 A10 2.50479 0.00708 0.00141 0.03007 0.02742 2.53221 A11 1.52089 0.00952 -0.00025 0.01291 0.01210 1.53299 A12 1.90275 -0.00128 -0.00144 -0.02420 -0.02356 1.87919 A13 2.13356 0.00779 -0.00055 0.00768 0.00714 2.14070 A14 1.43965 -0.00605 0.00224 0.03953 0.03995 1.47960 A15 1.84719 0.02844 -0.00027 0.05999 0.05947 1.90666 A16 2.36946 -0.01023 0.00012 -0.02086 -0.02063 2.34883 A17 2.06654 -0.01821 0.00015 -0.03912 -0.03885 2.02769 A18 2.01683 -0.04057 0.00094 -0.07695 -0.07589 1.94094 A19 2.13304 -0.04461 -0.00238 -0.17348 -0.16974 1.96330 A20 1.92065 -0.03449 -0.00247 -0.13260 -0.13191 1.78874 A21 1.22059 0.04325 -0.00054 0.01981 0.02024 1.24084 A22 1.56571 -0.00901 0.00046 0.00331 0.00339 1.56909 A23 1.98845 -0.00987 0.00041 0.02380 0.02387 2.01231 A24 2.05840 0.01406 0.00036 0.03778 0.03626 2.09466 A25 2.00198 -0.01193 -0.00014 -0.00888 -0.00798 1.99399 A26 2.05817 0.00164 -0.00032 0.00277 0.00297 2.06115 A27 2.20212 -0.00529 0.00051 -0.00846 -0.00946 2.19266 A28 2.02095 0.00188 -0.00021 0.00239 0.00175 2.02270 A29 1.67194 -0.00665 -0.00012 -0.02196 -0.01995 1.65199 A30 1.91963 0.01179 0.00144 0.03038 0.03039 1.95002 A31 2.11151 0.01041 -0.00008 0.01310 0.00911 2.12062 A32 2.18494 -0.01424 0.00021 -0.02222 -0.02318 2.16176 A33 1.96591 0.00063 -0.00034 -0.01289 -0.01427 1.95164 A34 1.48416 0.00671 0.00024 0.06511 0.06492 1.54908 A35 1.53859 -0.00327 0.00018 -0.00279 -0.00111 1.53748 A36 1.92552 0.01473 0.00104 0.02978 0.03015 1.95567 A37 2.13224 0.00544 0.00003 -0.00279 -0.00556 2.12668 A38 2.16406 -0.00986 0.00007 -0.01290 -0.01448 2.14958 A39 1.95774 0.00001 -0.00040 -0.00925 -0.01091 1.94683 A40 1.58060 -0.00781 0.00003 -0.00789 -0.00765 1.57296 A41 1.14832 0.03643 -0.00069 0.02241 0.02218 1.17050 A42 1.99113 -0.01240 0.00067 0.01799 0.01812 2.00924 A43 2.04659 0.00134 -0.00036 -0.00276 -0.00304 2.04355 A44 2.02502 0.00610 -0.00021 0.01181 0.01196 2.03698 A45 2.21157 -0.00751 0.00057 -0.00918 -0.00989 2.20168 A46 1.90309 -0.00563 0.00012 -0.01854 -0.01855 1.88454 A47 1.88192 -0.00868 -0.00001 -0.02049 -0.02082 1.86110 A48 2.03909 0.01169 0.00007 0.01956 0.01979 2.05888 A49 1.85263 0.00389 -0.00003 0.01132 0.01115 1.86378 A50 1.87971 -0.00808 -0.00012 -0.01411 -0.01341 1.86631 A51 1.89893 0.00643 -0.00003 0.02227 0.02156 1.92049 A52 2.05968 0.00937 0.00019 0.00749 0.00829 2.06796 A53 1.88729 -0.00713 0.00003 -0.02019 -0.02036 1.86692 A54 1.88536 -0.00652 0.00001 -0.01451 -0.01493 1.87043 A55 1.87258 -0.00639 -0.00016 -0.00572 -0.00558 1.86700 A56 1.89456 0.00695 -0.00006 0.02373 0.02301 1.91757 A57 1.85437 0.00334 -0.00002 0.00975 0.00963 1.86400 D1 0.01369 0.00136 0.00007 0.00054 0.00053 0.01422 D2 2.97309 -0.00238 -0.00102 -0.03949 -0.03933 2.93375 D3 -1.80177 -0.00675 0.00068 0.02137 0.02139 -1.78038 D4 -3.13022 0.00279 0.00004 0.00186 0.00177 -3.12845 D5 -0.17083 -0.00096 -0.00104 -0.03817 -0.03809 -0.20892 D6 1.33750 -0.00533 0.00066 0.02268 0.02263 1.36013 D7 -0.02254 -0.00167 -0.00012 -0.00180 -0.00160 -0.02414 D8 3.12087 -0.00279 -0.00010 -0.00284 -0.00258 3.11829 D9 -0.00190 -0.00007 -0.00001 0.00190 0.00170 -0.00020 D10 2.85920 -0.01007 -0.00199 -0.08134 -0.08380 2.77540 D11 -2.14503 -0.01028 0.00068 -0.00778 -0.00702 -2.15205 D12 -2.87851 0.00664 0.00184 0.07497 0.07674 -2.80177 D13 -0.01741 -0.00336 -0.00014 -0.00827 -0.00876 -0.02617 D14 1.26154 -0.00357 0.00253 0.06529 0.06802 1.32956 D15 2.15737 0.01180 -0.00062 0.00961 0.00909 2.16646 D16 -1.26472 0.00181 -0.00260 -0.07363 -0.07641 -1.34112 D17 0.01423 0.00160 0.00007 -0.00008 0.00037 0.01461 D18 2.74691 -0.01525 0.00095 -0.01929 -0.01595 2.73097 D19 -0.66680 -0.02318 -0.00088 -0.09424 -0.09322 -0.76003 D20 -2.24906 -0.00791 -0.00094 -0.03469 -0.03487 -2.28392 D21 1.93923 -0.00413 -0.00052 -0.03199 -0.03248 1.90675 D22 -0.12513 0.00058 -0.00059 -0.04187 -0.04207 -0.16720 D23 2.08014 -0.00564 -0.00049 -0.00275 -0.00290 2.07724 D24 -0.01476 -0.00186 -0.00007 -0.00005 -0.00052 -0.01528 D25 -2.07912 0.00285 -0.00014 -0.00993 -0.01011 -2.08923 D26 -0.01079 -0.00120 -0.00005 -0.00342 -0.00325 -0.01405 D27 3.13266 -0.00335 -0.00001 -0.01019 -0.00959 3.12307 D28 -2.97738 0.00316 0.00094 0.03901 0.03841 -2.93897 D29 0.16608 0.00101 0.00098 0.03223 0.03207 0.19815 D30 1.68108 0.00855 -0.00073 0.00275 0.00158 1.68267 D31 -1.45865 0.00640 -0.00069 -0.00403 -0.00475 -1.46340 D32 0.66428 0.02350 0.00139 0.09664 0.09731 0.76159 D33 -2.76248 0.01284 -0.00054 0.01278 0.01126 -2.75122 D34 -0.64043 0.01906 -0.00037 0.03233 0.02985 -0.61058 D35 -0.01419 -0.00182 -0.00007 -0.00012 -0.00057 -0.01476 D36 -2.10607 0.00165 0.00018 0.00446 0.00439 -2.10168 D37 2.06297 -0.00220 -0.00012 0.01376 0.01372 2.07669 D38 -1.88648 -0.00038 0.00046 0.01291 0.01298 -1.87350 D39 2.30483 0.00309 0.00071 0.01749 0.01794 2.32277 D40 0.19069 -0.00076 0.00040 0.02679 0.02727 0.21796 D41 2.51551 0.00438 0.00078 0.01656 0.01512 2.53063 D42 0.42363 0.00786 0.00103 0.02114 0.02008 0.44371 D43 -1.69051 0.00400 0.00073 0.03044 0.02941 -1.66110 D44 0.02142 0.00163 0.00011 0.00297 0.00268 0.02410 D45 -3.12165 0.00333 0.00008 0.00834 0.00771 -3.11394 D46 -2.78638 0.00767 -0.00019 0.03790 0.03588 -2.75050 D47 1.46082 0.00653 -0.00016 0.05320 0.05228 1.51309 D48 0.65707 -0.01250 0.00000 -0.02879 -0.02602 0.63104 D49 2.79532 -0.00724 -0.00002 -0.03735 -0.03625 2.75907 D50 -1.51570 -0.00670 -0.00027 -0.04471 -0.04465 -1.56035 D51 1.92479 0.00869 0.00062 0.07123 0.07195 1.99674 D52 -1.45108 -0.00883 -0.00091 -0.05229 -0.05295 -1.50402 D53 -2.98868 0.02344 0.00100 0.08616 0.08710 -2.90159 D54 -0.08136 0.00591 -0.00053 -0.03737 -0.03780 -0.11917 D55 0.08280 -0.00831 0.00054 0.02695 0.02769 0.11049 D56 2.99012 -0.02584 -0.00099 -0.09658 -0.09721 2.89292 D57 0.01429 0.00136 0.00008 -0.00014 0.00032 0.01460 D58 1.11134 0.03855 -0.00062 0.02188 0.02225 1.13359 D59 -2.03329 0.01827 -0.00065 -0.01945 -0.01939 -2.05268 D60 -0.41851 -0.01539 0.00079 -0.01237 -0.01298 -0.43149 D61 0.67854 0.02180 0.00009 0.00964 0.00895 0.68749 D62 -2.46609 0.00152 0.00006 -0.03169 -0.03269 -2.49877 D63 -1.15479 -0.04301 0.00035 -0.02429 -0.02434 -1.17913 D64 -0.05774 -0.00582 -0.00035 -0.00228 -0.00241 -0.06014 D65 3.08082 -0.02610 -0.00038 -0.04360 -0.04405 3.03678 D66 2.04965 -0.01425 0.00074 0.02924 0.02976 2.07942 D67 -3.13648 0.02293 0.00004 0.05125 0.05170 -3.08478 D68 0.00208 0.00266 0.00001 0.00993 0.01006 0.01214 D69 2.74871 -0.01066 -0.00014 -0.06619 -0.06494 2.68377 D70 0.74444 -0.00774 -0.00016 -0.05913 -0.05811 0.68633 D71 -1.39920 -0.01754 -0.00016 -0.08594 -0.08383 -1.48303 D72 -2.01775 0.00555 0.00079 0.06147 0.06144 -1.95631 D73 2.26117 0.00846 0.00077 0.06852 0.06826 2.32942 D74 0.11752 -0.00133 0.00077 0.04171 0.04254 0.16007 D75 0.90650 -0.00935 -0.00061 -0.04991 -0.04993 0.85657 D76 -1.09777 -0.00643 -0.00063 -0.04285 -0.04311 -1.14088 D77 3.04178 -0.01623 -0.00063 -0.06966 -0.06883 2.97295 D78 -0.42693 -0.00643 -0.00059 -0.03478 -0.03370 -0.46063 D79 -1.77637 -0.01871 -0.00039 -0.04050 -0.03962 -1.81599 D80 1.36862 0.00399 -0.00035 0.00578 0.00641 1.37502 D81 -1.90478 -0.00604 -0.00096 -0.07352 -0.07391 -1.97869 D82 3.02896 -0.01832 -0.00076 -0.07925 -0.07982 2.94914 D83 -0.10923 0.00438 -0.00072 -0.03297 -0.03380 -0.14303 D84 1.51421 0.01448 0.00084 0.04422 0.04533 1.55954 D85 0.16476 0.00220 0.00105 0.03849 0.03942 0.20418 D86 -2.97344 0.02490 0.00108 0.08477 0.08544 -2.88799 D87 1.58114 0.01608 0.00024 0.06415 0.06291 1.64405 D88 -2.57445 0.00830 0.00018 0.04508 0.04452 -2.52993 D89 -0.57443 0.00527 0.00017 0.03884 0.03832 -0.53611 D90 -0.12856 0.00121 -0.00083 -0.03588 -0.03715 -0.16572 D91 1.99903 -0.00656 -0.00090 -0.05495 -0.05554 1.94348 D92 -2.28414 -0.00959 -0.00090 -0.06119 -0.06173 -2.34588 D93 -3.01715 0.01896 0.00078 0.07051 0.07040 -2.94675 D94 -0.88956 0.01119 0.00071 0.05144 0.05201 -0.83755 D95 1.11046 0.00815 0.00071 0.04520 0.04582 1.15627 D96 -0.01172 -0.00230 -0.00007 -0.00463 -0.00460 -0.01632 D97 -2.14679 0.00589 -0.00011 0.02176 0.02131 -2.12548 D98 2.13925 0.00182 0.00003 0.00159 0.00140 2.14065 D99 2.13565 -0.00802 0.00003 -0.02678 -0.02625 2.10940 D100 0.00058 0.00017 0.00000 -0.00039 -0.00034 0.00024 D101 -1.99657 -0.00390 0.00014 -0.02056 -0.02025 -2.01682 D102 -2.14655 -0.00441 -0.00008 -0.00956 -0.00932 -2.15587 D103 2.00156 0.00378 -0.00011 0.01683 0.01659 2.01815 D104 0.00442 -0.00029 0.00002 -0.00335 -0.00332 0.00110 Item Value Threshold Converged? Maximum Force 0.080304 0.000450 NO RMS Force 0.017843 0.000300 NO Maximum Displacement 0.194311 0.001800 NO RMS Displacement 0.049828 0.001200 NO Predicted change in Energy=-1.003621D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290979 -1.576473 1.142613 2 6 0 -0.569583 -0.444730 0.755559 3 6 0 -0.600611 -0.449531 -0.785645 4 6 0 0.251143 -1.592519 -1.183050 5 8 0 0.764676 -2.209167 -0.031448 6 1 0 -1.121128 -0.064569 1.631907 7 1 0 -1.175118 -0.104457 -1.714705 8 8 0 0.577633 -2.084483 -2.245789 9 8 0 0.666794 -2.063036 2.190866 10 6 0 -0.064636 1.027642 0.798621 11 6 0 -1.424855 0.945916 1.513585 12 6 0 -1.432775 0.936862 -1.462408 13 6 0 -0.055697 1.066813 -0.740401 14 1 0 -1.549787 1.141181 -2.593268 15 1 0 0.922168 1.228217 -1.227070 16 1 0 0.914406 1.177389 1.291344 17 1 0 -1.523040 1.144784 2.633236 18 6 0 -2.791226 1.053577 0.786784 19 1 0 -3.276915 2.012611 1.103638 20 1 0 -3.429939 0.222184 1.180209 21 6 0 -2.793311 1.037500 -0.721020 22 1 0 -3.279837 1.990003 -1.057835 23 1 0 -3.434881 0.197508 -1.091902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473506 0.000000 3 C 2.404809 1.541523 0.000000 4 C 2.326059 2.397752 1.479810 0.000000 5 O 1.415312 2.347948 2.351412 1.403623 0.000000 6 H 2.125867 1.103047 2.502737 3.484500 3.304891 7 H 3.532781 2.566060 1.145552 2.128663 3.320536 8 O 3.438243 3.607351 2.488644 1.215747 2.225723 9 O 1.215243 2.491515 3.615153 3.431830 2.229263 10 C 2.650700 1.557147 2.231414 3.300300 3.442921 11 C 3.073134 1.799997 2.813024 4.065029 4.139531 12 C 4.009279 2.751959 1.752881 3.051457 4.095600 13 C 3.263876 2.187862 1.611917 2.713325 3.450749 14 H 4.973014 3.832826 2.588204 3.564433 4.810872 15 H 3.725598 2.992472 2.308365 2.899787 3.642790 16 H 2.827462 2.262865 3.042372 3.772921 3.638812 17 H 3.594143 2.638429 3.883486 5.020417 4.856250 18 C 4.067403 2.679851 3.087177 4.487547 4.894838 19 H 5.060920 3.672783 4.098066 5.538330 5.953679 20 H 4.133015 2.967616 3.510112 4.735875 4.997437 21 C 4.451834 3.053238 2.650165 4.049589 4.865761 22 H 5.505674 4.069619 3.633685 5.031696 5.919846 23 H 4.692771 3.469224 2.923276 4.098692 4.955091 6 7 8 9 10 6 H 0.000000 7 H 3.347286 0.000000 8 O 4.690669 2.697163 0.000000 9 O 2.739155 4.741536 4.437603 0.000000 10 C 1.733051 2.971806 4.400712 3.467799 0.000000 11 C 1.061758 3.404043 5.227444 3.726593 1.538846 12 C 3.267228 1.101992 3.712674 5.172426 2.644296 13 C 2.836021 1.890568 3.549361 4.348595 1.539547 14 H 4.414713 1.569670 3.879634 6.169941 3.704521 15 H 3.744343 2.532275 3.482883 4.751825 2.262175 16 H 2.408701 3.878862 4.823332 3.372063 1.106220 17 H 1.620718 4.537207 6.216581 3.909114 2.346588 18 C 2.180301 3.195355 5.512997 4.862369 2.726739 19 H 3.039928 4.103973 6.546937 5.774583 3.373713 20 H 2.369993 3.683944 5.754895 4.798634 3.481327 21 C 3.089825 2.215857 4.840967 5.483132 3.123311 22 H 4.014474 3.041066 5.735219 6.523578 3.835372 23 H 3.583473 2.363386 4.758067 5.719298 3.952436 11 12 13 14 15 11 C 0.000000 12 C 2.976017 0.000000 13 C 2.640012 1.560297 0.000000 14 H 4.113390 1.155111 2.381377 0.000000 15 H 3.619309 2.384540 1.104136 2.825710 0.000000 16 H 2.361168 3.626329 2.254177 4.600410 2.518938 17 H 1.141406 4.101911 3.679756 5.226573 4.570335 18 C 1.551386 2.630186 3.132985 3.601888 4.227931 19 H 2.176240 3.338066 3.830309 4.172467 4.866187 20 H 2.157611 3.388636 3.973368 4.314934 5.074242 21 C 2.621930 1.552688 2.737840 2.249980 3.754629 22 H 3.338154 2.164352 3.368698 2.463965 4.273851 23 H 3.374741 2.166182 3.506869 2.588087 4.479342 16 17 18 19 20 16 H 0.000000 17 H 2.782603 0.000000 18 C 3.741874 2.241874 0.000000 19 H 4.277850 2.483721 1.120731 0.000000 20 H 4.449505 2.568801 1.119799 1.798585 0.000000 21 C 4.220941 3.588333 1.507891 2.124640 2.164419 22 H 4.875515 4.174294 2.125618 2.161593 2.855968 23 H 5.055326 4.292915 2.162546 2.853060 2.272251 21 22 23 21 C 0.000000 22 H 1.121344 0.000000 23 H 1.120158 1.799510 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 -1.501321 1.174386 -0.202577 2 6 0 -0.093897 0.755613 -0.080084 3 6 0 -0.113964 -0.785774 -0.075599 4 6 0 -1.542816 -1.151295 -0.196484 5 8 0 -2.316751 0.018511 -0.248785 6 1 0 0.578227 1.612681 -0.254427 7 1 0 0.503783 -1.733777 -0.254391 8 8 0 -2.152576 -2.201117 -0.260570 9 8 0 -2.089022 2.236024 -0.268508 10 6 0 0.666744 0.807468 1.277651 11 6 0 1.530424 1.480320 0.196274 12 6 0 1.457155 -1.494416 0.243781 13 6 0 0.652814 -0.730704 1.341191 14 1 0 1.660063 -2.629293 0.315636 15 1 0 0.109011 -1.187589 2.186562 16 1 0 0.137108 1.329584 2.096554 17 1 0 1.771019 2.595457 0.233551 18 6 0 2.504445 0.711047 -0.734479 19 1 0 3.550201 1.008251 -0.462263 20 1 0 2.320869 1.088348 -1.772696 21 6 0 2.457481 -0.796008 -0.716642 22 1 0 3.483159 -1.152147 -0.436351 23 1 0 2.250964 -1.182687 -1.747459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023590 0.8238096 0.5939086 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 469.6864802543 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) = 0.422471242369 A.U. after 20 cycles Convg = 0.3123D-08 -V/T = 1.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006808634 -0.003558962 -0.019987778 2 6 0.132792282 -0.097001827 -0.160248344 3 6 0.128783901 -0.050667337 0.137754941 4 6 -0.004654974 -0.005323786 0.019063699 5 8 0.000552505 -0.005006273 -0.001153325 6 1 -0.081736093 -0.096006347 0.111380305 7 1 -0.063053781 -0.080716637 -0.083474272 8 8 0.002357846 -0.001472649 -0.009382698 9 8 0.002962935 -0.002095908 0.007047582 10 6 -0.013148893 0.002675534 -0.024056696 11 6 -0.072466097 0.143827789 0.013288936 12 6 -0.049268103 0.116236634 0.004369376 13 6 -0.033049428 -0.020128119 0.002417365 14 1 0.005753719 0.022450650 0.020555133 15 1 -0.011995522 0.013694820 -0.003282117 16 1 -0.010370742 0.014311361 0.002862802 17 1 0.004247902 0.022580127 -0.016152945 18 6 0.034778823 0.013503331 0.015121436 19 1 0.000529033 0.001838506 0.003622674 20 1 0.000493229 -0.002072445 0.000142035 21 6 0.032119330 0.013125056 -0.015690725 22 1 0.000109020 0.001768347 -0.003641374 23 1 0.001071741 -0.001961865 -0.000556012 ------------------------------------------------------------------- Cartesian Forces: Max 0.160248344 RMS 0.052132787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.090736351 RMS 0.017087812 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.19D-01 DEPred=-1.00D-01 R= 1.19D+00 SS= 1.41D+00 RLast= 6.46D-01 DXNew= 8.4853D-01 1.9371D+00 Trust test= 1.19D+00 RLast= 6.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00780 0.00901 0.00930 0.01233 0.01921 Eigenvalues --- 0.02197 0.02540 0.02795 0.03181 0.03434 Eigenvalues --- 0.03575 0.03679 0.03810 0.04076 0.04650 Eigenvalues --- 0.05060 0.05322 0.05371 0.06121 0.06913 Eigenvalues --- 0.07294 0.08623 0.09310 0.09391 0.09497 Eigenvalues --- 0.10000 0.11192 0.11618 0.11905 0.12643 Eigenvalues --- 0.13560 0.15203 0.15370 0.17729 0.19023 Eigenvalues --- 0.21757 0.23573 0.24999 0.25182 0.27758 Eigenvalues --- 0.29617 0.30871 0.31011 0.31012 0.31012 Eigenvalues --- 0.31225 0.31537 0.32610 0.33329 0.33567 Eigenvalues --- 0.33648 0.33687 0.34668 0.36001 0.38720 Eigenvalues --- 0.42997 0.46590 0.51620 0.65256 0.96940 Eigenvalues --- 0.980621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.87324645D-02 EMin= 7.80426679D-03 Quartic linear search produced a step of 1.41537. Iteration 1 RMS(Cart)= 0.07519643 RMS(Int)= 0.01690676 Iteration 2 RMS(Cart)= 0.01126651 RMS(Int)= 0.00839835 Iteration 3 RMS(Cart)= 0.00033343 RMS(Int)= 0.00839445 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00839445 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00839445 Iteration 1 RMS(Cart)= 0.00212526 RMS(Int)= 0.00222991 Iteration 2 RMS(Cart)= 0.00120597 RMS(Int)= 0.00248792 Iteration 3 RMS(Cart)= 0.00068311 RMS(Int)= 0.00282191 Iteration 4 RMS(Cart)= 0.00038656 RMS(Int)= 0.00305185 Iteration 5 RMS(Cart)= 0.00021863 RMS(Int)= 0.00319196 Iteration 6 RMS(Cart)= 0.00012361 RMS(Int)= 0.00327394 Iteration 7 RMS(Cart)= 0.00006988 RMS(Int)= 0.00332109 Iteration 8 RMS(Cart)= 0.00003950 RMS(Int)= 0.00334799 Iteration 9 RMS(Cart)= 0.00002233 RMS(Int)= 0.00336327 Iteration 10 RMS(Cart)= 0.00001262 RMS(Int)= 0.00337193 Iteration 11 RMS(Cart)= 0.00000713 RMS(Int)= 0.00337683 Iteration 12 RMS(Cart)= 0.00000403 RMS(Int)= 0.00337960 Iteration 13 RMS(Cart)= 0.00000228 RMS(Int)= 0.00338117 Iteration 14 RMS(Cart)= 0.00000129 RMS(Int)= 0.00338206 Iteration 15 RMS(Cart)= 0.00000073 RMS(Int)= 0.00338256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78452 0.00570 0.02509 -0.01053 0.01406 2.79858 R2 2.67455 -0.01064 -0.05815 0.04719 -0.01031 2.66424 R3 2.29648 0.00783 -0.00871 0.02547 0.01676 2.31323 R4 2.91306 -0.04287 -0.11299 0.01816 -0.10056 2.81249 R5 2.08446 0.07892 0.20617 0.07432 0.31949 2.40395 R6 2.94258 0.01663 -0.03861 -0.01558 -0.06097 2.88161 R7 3.40150 0.09074 -0.00001 0.00000 0.00000 3.40150 R8 2.79644 0.00677 0.02435 -0.00681 0.01750 2.81393 R9 2.16478 0.06321 0.18570 0.06696 0.28629 2.45107 R10 3.31247 0.07115 0.00001 0.00000 0.00000 3.31246 R11 3.04608 0.00998 -0.06164 -0.03341 -0.09572 2.95036 R12 2.65246 -0.01263 -0.07292 0.05075 -0.02119 2.63127 R13 2.29743 0.00943 -0.00593 0.02628 0.02035 2.31778 R14 3.27499 0.03821 0.19807 0.11146 0.32769 3.60268 R15 2.00643 0.06959 0.08509 0.05372 0.18528 2.19172 R16 2.08246 0.06702 0.10392 0.04733 0.19161 2.27408 R17 2.90800 -0.00423 -0.08112 -0.03416 -0.11655 2.79144 R18 2.90932 -0.00833 -0.09297 0.02803 -0.06733 2.84199 R19 2.09045 -0.00597 -0.04918 0.02564 -0.02354 2.06691 R20 2.15694 -0.01228 -0.07212 0.02241 -0.04971 2.10723 R21 2.93170 -0.03976 -0.19760 0.01751 -0.17835 2.75335 R22 2.94853 -0.01350 -0.08403 -0.03837 -0.11785 2.83068 R23 2.18284 -0.01674 -0.08092 0.00947 -0.07145 2.11140 R24 2.93416 -0.03829 -0.19789 0.01364 -0.17912 2.75504 R25 2.08651 -0.00718 -0.05776 0.02859 -0.02916 2.05735 R26 2.11787 0.00237 -0.01870 0.03671 0.01802 2.13589 R27 2.11611 0.00131 -0.01999 0.03157 0.01158 2.12769 R28 2.84950 -0.00077 -0.09079 0.07833 -0.00521 2.84429 R29 2.11903 0.00255 -0.01636 0.03507 0.01871 2.13774 R30 2.11679 0.00104 -0.01975 0.02969 0.00994 2.12673 A1 1.89750 0.00921 0.08626 -0.06202 0.02272 1.92022 A2 2.36701 -0.00527 -0.02206 0.00050 -0.02084 2.34617 A3 2.01868 -0.00393 -0.06419 0.06153 -0.00193 2.01676 A4 1.84625 -0.00114 -0.03646 0.02761 -0.00736 1.83889 A5 1.92628 -0.00022 -0.02766 -0.05692 -0.06398 1.86230 A6 2.12892 0.00754 0.02221 0.00385 0.02688 2.15580 A7 2.47402 0.00015 0.04505 0.01321 0.02635 2.50036 A8 1.60793 0.00507 -0.01111 -0.00178 -0.00941 1.59851 A9 1.83311 -0.00050 -0.02664 0.03595 0.01019 1.84330 A10 2.53221 0.00260 0.03882 -0.00443 0.01073 2.54294 A11 1.53299 0.00641 0.01712 0.00500 0.02035 1.55334 A12 1.87919 -0.00373 -0.03334 -0.04998 -0.07278 1.80641 A13 2.14070 0.00641 0.01011 0.01097 0.02153 2.16223 A14 1.47960 -0.00472 0.05655 0.03645 0.08442 1.56402 A15 1.90666 0.00886 0.08417 -0.07071 0.01263 1.91928 A16 2.34883 -0.00701 -0.02920 0.00004 -0.02880 2.32003 A17 2.02769 -0.00185 -0.05498 0.07065 0.01607 2.04376 A18 1.94094 -0.01647 -0.10741 0.06897 -0.03852 1.90242 A19 1.96330 -0.02887 -0.24025 -0.09383 -0.29864 1.66466 A20 1.78874 -0.02284 -0.18670 -0.06721 -0.23649 1.55225 A21 1.24084 0.03504 0.02865 0.01209 0.04480 1.28564 A22 1.56909 -0.00682 0.00479 -0.00451 -0.00168 1.56741 A23 2.01231 -0.00813 0.03378 0.02099 0.05228 2.06459 A24 2.09466 0.00895 0.05133 0.00276 0.04253 2.13719 A25 1.99399 -0.00967 -0.01130 -0.00370 -0.00888 1.98511 A26 2.06115 0.00097 0.00421 0.00756 0.01412 2.07526 A27 2.19266 -0.00746 -0.01339 -0.03273 -0.05397 2.13869 A28 2.02270 0.00377 0.00247 0.02121 0.02189 2.04459 A29 1.65199 -0.00099 -0.02823 0.01331 0.00632 1.65832 A30 1.95002 0.00926 0.04301 -0.00195 0.03000 1.98002 A31 2.12062 0.00443 0.01290 -0.02885 -0.03966 2.08096 A32 2.16176 -0.00792 -0.03281 -0.00159 -0.03825 2.12351 A33 1.95164 -0.00063 -0.02020 0.00233 -0.02840 1.92324 A34 1.54908 0.00337 0.09188 0.04665 0.13304 1.68212 A35 1.53748 0.00000 -0.00157 0.01542 0.02860 1.56608 A36 1.95567 0.01198 0.04267 0.00108 0.03733 1.99300 A37 2.12668 0.00158 -0.00786 -0.03153 -0.05582 2.07086 A38 2.14958 -0.00598 -0.02050 0.00097 -0.02605 2.12352 A39 1.94683 -0.00103 -0.01544 0.00386 -0.02233 1.92450 A40 1.57296 -0.00470 -0.01082 0.00140 -0.00923 1.56373 A41 1.17050 0.02908 0.03139 0.01583 0.04918 1.21968 A42 2.00924 -0.01070 0.02564 0.01061 0.03328 2.04253 A43 2.04355 0.00177 -0.00431 0.00674 0.00109 2.04464 A44 2.03698 0.00656 0.01692 0.02047 0.03987 2.07685 A45 2.20168 -0.00907 -0.01400 -0.02876 -0.04925 2.15243 A46 1.88454 -0.00312 -0.02626 0.00518 -0.02103 1.86350 A47 1.86110 -0.00306 -0.02947 0.03049 0.00183 1.86293 A48 2.05888 0.00568 0.02802 -0.01218 0.01315 2.07203 A49 1.86378 0.00121 0.01578 -0.01902 -0.00390 1.85988 A50 1.86631 -0.00423 -0.01898 0.00685 -0.00629 1.86001 A51 1.92049 0.00318 0.03052 -0.01290 0.01361 1.93410 A52 2.06796 0.00536 0.01173 -0.01179 0.00151 2.06948 A53 1.86692 -0.00410 -0.02882 0.00836 -0.02050 1.84642 A54 1.87043 -0.00224 -0.02113 0.02850 0.00590 1.87633 A55 1.86700 -0.00426 -0.00789 0.00357 -0.00166 1.86534 A56 1.91757 0.00367 0.03257 -0.01151 0.01735 1.93492 A57 1.86400 0.00109 0.01363 -0.01862 -0.00505 1.85895 D1 0.01422 0.00114 0.00075 0.00030 0.00083 0.01505 D2 2.93375 -0.00238 -0.05567 -0.04406 -0.09442 2.83933 D3 -1.78038 -0.00768 0.03027 -0.01858 0.00649 -1.77389 D4 -3.12845 0.00275 0.00251 0.01052 0.01299 -3.11546 D5 -0.20892 -0.00077 -0.05391 -0.03384 -0.08227 -0.29118 D6 1.36013 -0.00607 0.03203 -0.00836 0.01864 1.37878 D7 -0.02414 -0.00184 -0.00226 -0.00624 -0.00767 -0.03180 D8 3.11829 -0.00309 -0.00365 -0.01415 -0.01727 3.10102 D9 -0.00020 0.00015 0.00240 0.00430 0.00628 0.00608 D10 2.77540 -0.00851 -0.11861 -0.08723 -0.20164 2.57376 D11 -2.15205 -0.00837 -0.00994 -0.01334 -0.02419 -2.17625 D12 -2.80177 0.00577 0.10861 0.08722 0.18941 -2.61237 D13 -0.02617 -0.00289 -0.01240 -0.00431 -0.01852 -0.04469 D14 1.32956 -0.00275 0.09627 0.06958 0.15893 1.48849 D15 2.16646 0.00977 0.01287 0.01428 0.02976 2.19622 D16 -1.34112 0.00111 -0.10814 -0.07725 -0.17816 -1.51929 D17 0.01461 0.00125 0.00053 -0.00336 -0.00072 0.01389 D18 2.73097 -0.01254 -0.02257 -0.04422 -0.05338 2.67758 D19 -0.76003 -0.01842 -0.13195 -0.11908 -0.23102 -0.99105 D20 -2.28392 -0.00055 -0.04935 0.04455 -0.00019 -2.28411 D21 1.90675 0.00268 -0.04597 0.03704 -0.00747 1.89927 D22 -0.16720 0.00417 -0.05954 0.00995 -0.04690 -0.21410 D23 2.07724 -0.00463 -0.00411 0.01135 0.00815 2.08539 D24 -0.01528 -0.00141 -0.00073 0.00383 0.00086 -0.01442 D25 -2.08923 0.00009 -0.01430 -0.02325 -0.03856 -2.12779 D26 -0.01405 -0.00142 -0.00460 -0.00746 -0.01163 -0.02567 D27 3.12307 -0.00301 -0.01357 -0.01190 -0.02377 3.09931 D28 -2.93897 0.00248 0.05436 0.04300 0.09179 -2.84718 D29 0.19815 0.00089 0.04539 0.03856 0.07965 0.27780 D30 1.68267 0.00844 0.00224 0.02703 0.02909 1.71175 D31 -1.46340 0.00685 -0.00673 0.02259 0.01695 -1.44645 D32 0.76159 0.01901 0.13773 0.11360 0.23720 0.99878 D33 -2.75122 0.01062 0.01594 0.03059 0.04064 -2.71057 D34 -0.61058 0.01551 0.04225 0.04904 0.07948 -0.53110 D35 -0.01476 -0.00139 -0.00080 0.00362 0.00068 -0.01408 D36 -2.10168 0.00128 0.00621 0.00057 0.00637 -2.09531 D37 2.07669 0.00063 0.01942 0.03054 0.05114 2.12783 D38 -1.87350 -0.00596 0.01838 -0.04435 -0.02924 -1.90274 D39 2.32277 -0.00329 0.02539 -0.04740 -0.02356 2.29922 D40 0.21796 -0.00395 0.03860 -0.01743 0.02122 0.23918 D41 2.53063 0.00083 0.02140 -0.00938 -0.00130 2.52933 D42 0.44371 0.00350 0.02842 -0.01243 0.00439 0.44810 D43 -1.66110 0.00284 0.04162 0.01754 0.04916 -1.61194 D44 0.02410 0.00195 0.00379 0.00906 0.01167 0.03577 D45 -3.11394 0.00323 0.01091 0.01270 0.02178 -3.09216 D46 -2.75050 0.01025 0.05078 0.09083 0.12784 -2.62266 D47 1.51309 0.00882 0.07399 0.08238 0.14786 1.66096 D48 0.63104 -0.01082 -0.03683 -0.04802 -0.07106 0.55998 D49 2.75907 -0.00942 -0.05130 -0.08278 -0.12541 2.63366 D50 -1.56035 -0.00896 -0.06320 -0.07188 -0.13118 -1.69153 D51 1.99674 0.00643 0.10184 0.05667 0.15003 2.14677 D52 -1.50402 -0.00818 -0.07494 -0.04242 -0.11757 -1.62159 D53 -2.90159 0.01896 0.12327 0.05512 0.16931 -2.73227 D54 -0.11917 0.00435 -0.05351 -0.04397 -0.09829 -0.21745 D55 0.11049 -0.00697 0.03920 0.01882 0.05522 0.16571 D56 2.89292 -0.02157 -0.13758 -0.08028 -0.21238 2.68053 D57 0.01460 0.00108 0.00045 -0.00341 -0.00087 0.01374 D58 1.13359 0.03141 0.03149 0.01393 0.05013 1.18372 D59 -2.05268 0.01430 -0.02744 -0.02207 -0.04614 -2.09881 D60 -0.43149 -0.01243 -0.01837 -0.00841 -0.03464 -0.46613 D61 0.68749 0.01791 0.01267 0.00892 0.01636 0.70385 D62 -2.49877 0.00080 -0.04626 -0.02707 -0.07991 -2.57868 D63 -1.17913 -0.03521 -0.03445 -0.01315 -0.04881 -1.22794 D64 -0.06014 -0.00487 -0.00341 0.00419 0.00219 -0.05795 D65 3.03678 -0.02198 -0.06234 -0.03181 -0.09408 2.94270 D66 2.07942 -0.01098 0.04213 0.02357 0.06479 2.14421 D67 -3.08478 0.01936 0.07317 0.04091 0.11579 -2.96899 D68 0.01214 0.00225 0.01423 0.00491 0.01952 0.03166 D69 2.68377 -0.00567 -0.09191 -0.04396 -0.12289 2.56089 D70 0.68633 -0.00408 -0.08225 -0.03949 -0.10944 0.57689 D71 -1.48303 -0.00987 -0.11865 -0.03914 -0.13935 -1.62239 D72 -1.95631 0.00329 0.08696 0.03632 0.11755 -1.83876 D73 2.32942 0.00489 0.09661 0.04079 0.13100 2.46042 D74 0.16007 -0.00090 0.06021 0.04114 0.10109 0.26115 D75 0.85657 -0.00897 -0.07067 -0.06005 -0.13057 0.72600 D76 -1.14088 -0.00737 -0.06102 -0.05558 -0.11712 -1.25800 D77 2.97295 -0.01316 -0.09742 -0.05523 -0.14703 2.82591 D78 -0.46063 -0.00192 -0.04770 0.00776 -0.02852 -0.48915 D79 -1.81599 -0.01301 -0.05607 -0.00007 -0.04637 -1.86236 D80 1.37502 0.00544 0.00907 0.03821 0.05179 1.42681 D81 -1.97869 -0.00393 -0.10461 -0.04121 -0.13695 -2.11564 D82 2.94914 -0.01502 -0.11298 -0.04904 -0.15481 2.79433 D83 -0.14303 0.00342 -0.04784 -0.01076 -0.05665 -0.19968 D84 1.55954 0.01348 0.06416 0.04272 0.10857 1.66811 D85 0.20418 0.00239 0.05579 0.03490 0.09071 0.29489 D86 -2.88799 0.02083 0.12093 0.07317 0.18888 -2.69912 D87 1.64405 0.01061 0.08903 0.02847 0.10529 1.74934 D88 -2.52993 0.00527 0.06301 0.03200 0.08766 -2.44228 D89 -0.53611 0.00351 0.05424 0.02809 0.07493 -0.46118 D90 -0.16572 0.00035 -0.05258 -0.03479 -0.08941 -0.25512 D91 1.94348 -0.00499 -0.07861 -0.03126 -0.10704 1.83645 D92 -2.34588 -0.00675 -0.08738 -0.03517 -0.11976 -2.46564 D93 -2.94675 0.01550 0.09965 0.04873 0.14474 -2.80200 D94 -0.83755 0.01016 0.07362 0.05226 0.12711 -0.71043 D95 1.15627 0.00840 0.06485 0.04835 0.11438 1.27066 D96 -0.01632 -0.00164 -0.00652 -0.00250 -0.00811 -0.02443 D97 -2.12548 0.00362 0.03016 -0.00848 0.01926 -2.10622 D98 2.14065 0.00278 0.00198 0.01742 0.01723 2.15787 D99 2.10940 -0.00530 -0.03716 0.00157 -0.03213 2.07727 D100 0.00024 -0.00004 -0.00048 -0.00441 -0.00476 -0.00452 D101 -2.01682 -0.00088 -0.02866 0.02149 -0.00680 -2.02362 D102 -2.15587 -0.00457 -0.01319 -0.02375 -0.03329 -2.18916 D103 2.01815 0.00069 0.02348 -0.02973 -0.00592 2.01224 D104 0.00110 -0.00015 -0.00470 -0.00383 -0.00795 -0.00686 Item Value Threshold Converged? Maximum Force 0.046367 0.000450 NO RMS Force 0.011713 0.000300 NO Maximum Displacement 0.312009 0.001800 NO RMS Displacement 0.082728 0.001200 NO Predicted change in Energy=-1.292295D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357732 -1.593108 1.115645 2 6 0 -0.556932 -0.491490 0.737447 3 6 0 -0.574939 -0.487355 -0.750746 4 6 0 0.327263 -1.596993 -1.165548 5 8 0 0.879311 -2.206281 -0.041797 6 1 0 -1.257588 -0.228588 1.766156 7 1 0 -1.283473 -0.259984 -1.813112 8 8 0 0.640794 -2.054066 -2.259678 9 8 0 0.732030 -2.068981 2.179549 10 6 0 -0.163751 0.981246 0.779042 11 6 0 -1.459639 0.877148 1.480372 12 6 0 -1.468275 0.863058 -1.422255 13 6 0 -0.151568 1.015180 -0.724441 14 1 0 -1.557223 1.210999 -2.480269 15 1 0 0.771136 1.278271 -1.238908 16 1 0 0.762315 1.256293 1.291944 17 1 0 -1.539626 1.236786 2.532851 18 6 0 -2.724237 1.074187 0.784066 19 1 0 -3.111807 2.089993 1.092977 20 1 0 -3.444956 0.315626 1.199829 21 6 0 -2.732469 1.051066 -0.720868 22 1 0 -3.127879 2.054364 -1.062569 23 1 0 -3.451760 0.275849 -1.105866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480947 0.000000 3 C 2.361351 1.488308 0.000000 4 C 2.281399 2.371777 1.489068 0.000000 5 O 1.409858 2.368655 2.360542 1.392410 0.000000 6 H 2.212314 1.272115 2.620642 3.602661 3.427287 7 H 3.612255 2.662106 1.297051 2.191210 3.406357 8 O 3.418393 3.585938 2.491880 1.226515 2.235857 9 O 1.224110 2.495908 3.577196 3.402393 2.230453 10 C 2.648121 1.524885 2.160120 3.266472 3.452837 11 C 3.088369 1.799996 2.760879 4.039218 4.158752 12 C 3.975926 2.707335 1.752881 3.056420 4.103373 13 C 3.232408 2.138104 1.561265 2.692081 3.450583 14 H 4.945772 3.775281 2.615442 3.628305 4.853931 15 H 3.736259 2.966782 2.273248 2.910248 3.686038 16 H 2.883376 2.258899 3.000191 3.790749 3.712408 17 H 3.690086 2.678824 3.832139 5.019335 4.933029 18 C 4.089368 2.674084 3.068149 4.499760 4.942578 19 H 5.059984 3.649361 4.059277 5.524671 5.972830 20 H 4.255677 3.034125 3.561814 4.845900 5.157609 21 C 4.462485 3.039592 2.650013 4.070861 4.910845 22 H 5.495284 4.041187 3.615947 5.028023 5.937393 23 H 4.789607 3.516624 2.997447 4.218069 5.104056 6 7 8 9 10 6 H 0.000000 7 H 3.579499 0.000000 8 O 4.810775 2.668512 0.000000 9 O 2.741627 4.824527 4.440189 0.000000 10 C 1.906455 3.084428 4.369695 3.473863 0.000000 11 C 1.159806 3.488717 5.195364 3.737905 1.477168 12 C 3.376692 1.203389 3.695817 5.139182 2.561535 13 C 2.995548 2.022983 3.522082 4.327349 1.503915 14 H 4.493808 1.638239 3.942155 6.141078 3.552134 15 H 3.926417 2.630087 3.487611 4.784503 2.243738 16 H 2.551422 4.015685 4.856673 3.441832 1.093763 17 H 1.677704 4.603622 6.209047 4.026579 2.243697 18 C 2.193806 3.255940 5.511241 4.875721 2.562177 19 H 3.044194 4.160595 6.518859 5.766523 3.165266 20 H 2.324107 3.752486 5.854655 4.908504 3.374377 21 C 3.161973 2.238625 4.836185 5.490889 2.975385 22 H 4.087975 3.053090 5.702207 6.512465 3.650913 23 H 3.649296 2.342815 4.848586 5.813457 3.855058 11 12 13 14 15 11 C 0.000000 12 C 2.902675 0.000000 13 C 2.567353 1.497933 0.000000 14 H 3.975885 1.117303 2.257686 0.000000 15 H 3.540020 2.284946 1.088704 2.639462 0.000000 16 H 2.261932 3.535116 2.226910 4.428533 2.530963 17 H 1.115100 3.973365 3.547642 5.013217 4.423517 18 C 1.457009 2.547522 2.982901 3.469368 4.043724 19 H 2.085840 3.245452 3.636103 3.994677 4.601502 20 H 2.082185 3.329005 3.877962 4.231825 4.964831 21 C 2.548687 1.457902 2.581153 2.121856 3.548977 22 H 3.261198 2.074336 3.170593 2.277740 3.979413 23 H 3.319449 2.092637 3.403434 2.520468 4.342281 16 17 18 19 20 16 H 0.000000 17 H 2.615179 0.000000 18 C 3.528052 2.118488 0.000000 19 H 3.967804 2.296291 1.130264 0.000000 20 H 4.312130 2.501153 1.125926 1.808530 0.000000 21 C 4.038199 3.470454 1.505133 2.124452 2.176599 22 H 4.616737 4.014726 2.129256 2.155900 2.870921 23 H 4.946635 4.221365 2.176804 2.870818 2.306048 21 22 23 21 C 0.000000 22 H 1.131245 0.000000 23 H 1.125418 1.808284 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 -1.531083 1.154378 -0.176143 2 6 0 -0.111003 0.740275 -0.104757 3 6 0 -0.134419 -0.747796 -0.092224 4 6 0 -1.572607 -1.126620 -0.165933 5 8 0 -2.365375 0.017906 -0.185464 6 1 0 0.581464 1.745956 -0.461648 7 1 0 0.482858 -1.832152 -0.446456 8 8 0 -2.149865 -2.207190 -0.224935 9 8 0 -2.107169 2.232779 -0.236322 10 6 0 0.714402 0.780345 1.176795 11 6 0 1.527524 1.444795 0.137870 12 6 0 1.447652 -1.456635 0.166979 13 6 0 0.692308 -0.722396 1.231945 14 1 0 1.737314 -2.519780 0.351877 15 1 0 0.252669 -1.212249 2.099146 16 1 0 0.307979 1.317386 2.038610 17 1 0 1.874530 2.491336 0.304562 18 6 0 2.505999 0.710517 -0.653520 19 1 0 3.525811 0.999200 -0.260908 20 1 0 2.440854 1.111883 -1.703459 21 6 0 2.455421 -0.793765 -0.651852 22 1 0 3.454389 -1.155515 -0.263374 23 1 0 2.356236 -1.192609 -1.699540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3616420 0.8267720 0.5913602 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 471.7677720988 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) = 0.297866858573 A.U. after 20 cycles Convg = 0.3239D-08 -V/T = 1.0063 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 -0.007526833 -0.006905950 0.016503723 2 6 0.108164042 -0.090165447 -0.090332709 3 6 0.103018036 -0.053609989 0.072170099 4 6 -0.007650947 -0.008720199 -0.019783719 5 8 -0.001115627 -0.001802179 -0.000139741 6 1 -0.057276142 -0.037751542 0.052508969 7 1 -0.045602781 -0.029490278 -0.032034008 8 8 -0.001428143 0.005832490 0.010768929 9 8 -0.001449071 0.004794219 -0.008599915 10 6 0.016934496 0.010772700 0.002997630 11 6 -0.031240342 0.070441711 0.055769710 12 6 -0.011838761 0.053821639 -0.042302976 13 6 -0.005192289 -0.007778333 -0.016223845 14 1 0.006327723 0.017627087 -0.004206888 15 1 0.001681285 0.013624926 -0.005170159 16 1 0.001243193 0.011113459 0.004633384 17 1 0.006183576 0.018264718 0.003534651 18 6 -0.030928668 0.015960692 -0.005401393 19 1 -0.003430946 -0.000089222 0.000404370 20 1 -0.003359947 0.000020384 -0.003833037 21 6 -0.029100960 0.014538295 0.005338183 22 1 -0.003823824 -0.000263751 0.000028011 23 1 -0.002587067 -0.000235432 0.003370731 ------------------------------------------------------------------- Cartesian Forces: Max 0.108164042 RMS 0.033499052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067431522 RMS 0.011655557 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.25D-01 DEPred=-1.29D-01 R= 9.64D-01 SS= 1.41D+00 RLast= 1.27D+00 DXNew= 1.4270D+00 3.8058D+00 Trust test= 9.64D-01 RLast= 1.27D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.00908 0.00937 0.01220 0.01943 Eigenvalues --- 0.02197 0.02651 0.02987 0.03197 0.03558 Eigenvalues --- 0.03741 0.03881 0.04008 0.04361 0.04967 Eigenvalues --- 0.05055 0.05357 0.05387 0.06295 0.06606 Eigenvalues --- 0.07598 0.08459 0.09152 0.09468 0.09566 Eigenvalues --- 0.09676 0.10310 0.10529 0.11016 0.12707 Eigenvalues --- 0.13219 0.14718 0.15297 0.17538 0.19012 Eigenvalues --- 0.23017 0.23641 0.24999 0.25137 0.27533 Eigenvalues --- 0.29520 0.30802 0.31011 0.31012 0.31012 Eigenvalues --- 0.31274 0.31608 0.32572 0.33562 0.33635 Eigenvalues --- 0.33676 0.33687 0.34215 0.37848 0.40749 Eigenvalues --- 0.42905 0.51360 0.52832 0.69358 0.96945 Eigenvalues --- 0.983961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.07279411D-02 EMin= 7.76283341D-03 Quartic linear search produced a step of 0.34989. Iteration 1 RMS(Cart)= 0.04194862 RMS(Int)= 0.00620208 Iteration 2 RMS(Cart)= 0.00257814 RMS(Int)= 0.00482184 Iteration 3 RMS(Cart)= 0.00003740 RMS(Int)= 0.00482172 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00482172 Iteration 1 RMS(Cart)= 0.00118867 RMS(Int)= 0.00126002 Iteration 2 RMS(Cart)= 0.00067411 RMS(Int)= 0.00140596 Iteration 3 RMS(Cart)= 0.00038194 RMS(Int)= 0.00159479 Iteration 4 RMS(Cart)= 0.00021631 RMS(Int)= 0.00172492 Iteration 5 RMS(Cart)= 0.00012249 RMS(Int)= 0.00180434 Iteration 6 RMS(Cart)= 0.00006937 RMS(Int)= 0.00185089 Iteration 7 RMS(Cart)= 0.00003930 RMS(Int)= 0.00187772 Iteration 8 RMS(Cart)= 0.00002227 RMS(Int)= 0.00189305 Iteration 9 RMS(Cart)= 0.00001263 RMS(Int)= 0.00190179 Iteration 10 RMS(Cart)= 0.00000717 RMS(Int)= 0.00190675 Iteration 11 RMS(Cart)= 0.00000407 RMS(Int)= 0.00190957 Iteration 12 RMS(Cart)= 0.00000232 RMS(Int)= 0.00191116 Iteration 13 RMS(Cart)= 0.00000132 RMS(Int)= 0.00191207 Iteration 14 RMS(Cart)= 0.00000075 RMS(Int)= 0.00191259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79858 -0.00176 0.00492 -0.00578 -0.00085 2.79773 R2 2.66424 0.00096 -0.00361 0.00677 0.00230 2.66655 R3 2.31323 -0.00978 0.00586 -0.01649 -0.01063 2.30261 R4 2.81249 -0.00322 -0.03519 0.02335 -0.01505 2.79744 R5 2.40395 0.05571 0.11179 0.09170 0.22128 2.62523 R6 2.88161 0.01808 -0.02133 -0.00044 -0.02636 2.85526 R7 3.40150 0.06743 0.00000 0.00000 0.00000 3.40150 R8 2.81393 -0.00081 0.00612 -0.00554 0.00105 2.81498 R9 2.45107 0.04825 0.10017 0.07844 0.19646 2.64753 R10 3.31246 0.05327 0.00000 0.00000 0.00000 3.31246 R11 2.95036 0.01433 -0.03349 -0.01151 -0.04751 2.90286 R12 2.63127 0.00073 -0.00741 0.00381 -0.00416 2.62711 R13 2.31778 -0.01215 0.00712 -0.01947 -0.01235 2.30543 R14 3.60268 0.03127 0.11466 0.11602 0.24029 3.84297 R15 2.19172 0.03159 0.06483 0.01409 0.10108 2.29279 R16 2.27408 0.02979 0.06704 0.01576 0.10578 2.37986 R17 2.79144 0.02489 -0.04078 0.02506 -0.01281 2.77864 R18 2.84199 0.02381 -0.02356 0.05224 0.02881 2.87080 R19 2.06691 0.00602 -0.00824 0.01548 0.00724 2.07415 R20 2.10723 0.00878 -0.01739 0.02630 0.00891 2.11614 R21 2.75335 0.04083 -0.06240 0.13569 0.07466 2.82801 R22 2.83068 0.01862 -0.04124 0.01891 -0.01613 2.81455 R23 2.11140 0.00897 -0.02500 0.03056 0.00556 2.11696 R24 2.75504 0.04158 -0.06267 0.13276 0.07247 2.82751 R25 2.05735 0.00716 -0.01020 0.01885 0.00864 2.06600 R26 2.13589 0.00121 0.00630 -0.00315 0.00315 2.13904 R27 2.12769 0.00072 0.00405 -0.00366 0.00039 2.12808 R28 2.84429 0.00682 -0.00182 -0.00433 -0.00213 2.84216 R29 2.13774 0.00109 0.00655 -0.00324 0.00331 2.14105 R30 2.12673 0.00066 0.00348 -0.00346 0.00002 2.12675 A1 1.92022 -0.00064 0.00795 -0.00085 0.00709 1.92731 A2 2.34617 0.00064 -0.00729 0.00816 0.00086 2.34703 A3 2.01676 -0.00002 -0.00067 -0.00733 -0.00802 2.00873 A4 1.83889 0.00113 -0.00258 -0.00210 -0.00395 1.83494 A5 1.86230 0.00550 -0.02239 -0.01144 -0.02778 1.83452 A6 2.15580 0.00657 0.00941 0.02785 0.03919 2.19499 A7 2.50036 -0.00828 0.00922 -0.01431 -0.02014 2.48022 A8 1.59851 0.00454 -0.00329 0.00112 -0.00068 1.59783 A9 1.84330 0.00053 0.00357 0.00017 0.00313 1.84643 A10 2.54294 -0.00494 0.00375 -0.02689 -0.03555 2.50740 A11 1.55334 0.00465 0.00712 0.00874 0.01590 1.56925 A12 1.80641 0.00220 -0.02546 -0.00823 -0.03247 1.77395 A13 2.16223 0.00538 0.00753 0.02964 0.03817 2.20040 A14 1.56402 -0.00544 0.02954 0.02958 0.05670 1.62073 A15 1.91928 -0.00061 0.00442 -0.00174 0.00334 1.92262 A16 2.32003 0.00043 -0.01008 0.00870 -0.00171 2.31832 A17 2.04376 0.00017 0.00562 -0.00695 -0.00168 2.04208 A18 1.90242 -0.00051 -0.01348 0.00424 -0.01012 1.89230 A19 1.66466 0.00146 -0.10449 -0.05211 -0.14193 1.52272 A20 1.55225 -0.00111 -0.08275 -0.04021 -0.11683 1.43542 A21 1.28564 0.01842 0.01567 -0.00631 0.01053 1.29617 A22 1.56741 -0.00587 -0.00059 -0.00526 -0.00679 1.56062 A23 2.06459 -0.00310 0.01829 0.02691 0.04351 2.10810 A24 2.13719 0.00063 0.01488 -0.00747 0.00075 2.13794 A25 1.98511 -0.00122 -0.00311 0.01668 0.01582 2.00094 A26 2.07526 0.00056 0.00494 0.00153 0.00640 2.08166 A27 2.13869 -0.00657 -0.01888 -0.01583 -0.03699 2.10170 A28 2.04459 0.00364 0.00766 0.01025 0.01744 2.06203 A29 1.65832 0.00730 0.00221 0.02069 0.03874 1.69705 A30 1.98002 0.00339 0.01050 -0.01179 -0.00929 1.97072 A31 2.08096 -0.00134 -0.01388 -0.03948 -0.06481 2.01614 A32 2.12351 -0.00032 -0.01338 0.00320 -0.01166 2.11185 A33 1.92324 -0.00133 -0.00994 -0.00309 -0.02137 1.90187 A34 1.68212 -0.00227 0.04655 0.04247 0.08534 1.76746 A35 1.56608 0.00464 0.01001 0.02405 0.04600 1.61208 A36 1.99300 0.00438 0.01306 -0.01811 -0.01043 1.98257 A37 2.07086 -0.00249 -0.01953 -0.03871 -0.06652 2.00434 A38 2.12352 -0.00018 -0.00912 0.00549 -0.00583 2.11769 A39 1.92450 -0.00131 -0.00781 -0.00056 -0.01548 1.90901 A40 1.56373 -0.00337 -0.00323 -0.00457 -0.00842 1.55531 A41 1.21968 0.01457 0.01721 -0.00148 0.01588 1.23556 A42 2.04253 -0.00437 0.01165 0.02556 0.03561 2.07814 A43 2.04464 0.00001 0.00038 -0.00292 -0.00454 2.04010 A44 2.07685 0.00570 0.01395 0.00822 0.02369 2.10054 A45 2.15243 -0.00686 -0.01723 -0.00871 -0.02818 2.12425 A46 1.86350 0.00181 -0.00736 0.02020 0.01297 1.87647 A47 1.86293 0.00413 0.00064 0.02615 0.02759 1.89052 A48 2.07203 -0.00189 0.00460 -0.01462 -0.01179 2.06024 A49 1.85988 -0.00108 -0.00137 -0.00629 -0.00829 1.85160 A50 1.86001 -0.00038 -0.00220 -0.00581 -0.00467 1.85534 A51 1.93410 -0.00251 0.00476 -0.01835 -0.01576 1.91834 A52 2.06948 0.00165 0.00053 -0.00832 -0.00806 2.06141 A53 1.84642 0.00143 -0.00717 0.01956 0.01261 1.85903 A54 1.87633 0.00209 0.00207 0.02106 0.02300 1.89934 A55 1.86534 -0.00245 -0.00058 -0.00712 -0.00542 1.85992 A56 1.93492 -0.00233 0.00607 -0.01843 -0.01439 1.92052 A57 1.85895 -0.00050 -0.00177 -0.00557 -0.00769 1.85126 D1 0.01505 0.00140 0.00029 0.00088 0.00142 0.01647 D2 2.83933 -0.00389 -0.03304 -0.05313 -0.08447 2.75486 D3 -1.77389 -0.00803 0.00227 -0.01093 -0.01180 -1.78569 D4 -3.11546 0.00294 0.00455 0.00278 0.00783 -3.10763 D5 -0.29118 -0.00235 -0.02878 -0.05123 -0.07806 -0.36924 D6 1.37878 -0.00649 0.00652 -0.00903 -0.00539 1.37339 D7 -0.03180 -0.00245 -0.00268 -0.00542 -0.00840 -0.04021 D8 3.10102 -0.00366 -0.00604 -0.00683 -0.01341 3.08761 D9 0.00608 0.00012 0.00220 0.00355 0.00569 0.01177 D10 2.57376 -0.00470 -0.07055 -0.09790 -0.16055 2.41322 D11 -2.17625 -0.00718 -0.00847 -0.03057 -0.04071 -2.21696 D12 -2.61237 0.00205 0.06627 0.08931 0.14714 -2.46523 D13 -0.04469 -0.00277 -0.00648 -0.01213 -0.01910 -0.06378 D14 1.48849 -0.00524 0.05561 0.05519 0.10074 1.58923 D15 2.19622 0.00898 0.01041 0.03305 0.04617 2.24239 D16 -1.51929 0.00415 -0.06234 -0.06839 -0.12007 -1.63935 D17 0.01389 0.00168 -0.00025 -0.00106 -0.00023 0.01366 D18 2.67758 -0.00273 -0.01868 0.00648 -0.00630 2.67128 D19 -0.99105 -0.00546 -0.08083 -0.07839 -0.14377 -1.13482 D20 -2.28411 0.00404 -0.00007 0.01157 0.01324 -2.27087 D21 1.89927 0.00467 -0.00261 0.00705 0.00605 1.90533 D22 -0.21410 0.00505 -0.01641 -0.01037 -0.02542 -0.23952 D23 2.08539 -0.00233 0.00285 0.00594 0.00779 2.09317 D24 -0.01442 -0.00170 0.00030 0.00142 0.00060 -0.01381 D25 -2.12779 -0.00132 -0.01349 -0.01600 -0.03087 -2.15867 D26 -0.02567 -0.00161 -0.00407 -0.00695 -0.01132 -0.03699 D27 3.09931 -0.00242 -0.00832 -0.00651 -0.01514 3.08416 D28 -2.84718 0.00344 0.03212 0.05747 0.08885 -2.75833 D29 0.27780 0.00263 0.02787 0.05791 0.08503 0.36283 D30 1.71175 0.00682 0.01018 0.01601 0.02755 1.73930 D31 -1.44645 0.00600 0.00593 0.01645 0.02372 -1.42273 D32 0.99878 0.00729 0.08299 0.09276 0.16106 1.15984 D33 -2.71057 0.00229 0.01422 -0.00603 0.00458 -2.70599 D34 -0.53110 0.00667 0.02781 0.03203 0.05479 -0.47631 D35 -0.01408 -0.00167 0.00024 0.00134 0.00050 -0.01358 D36 -2.09531 0.00000 0.00223 0.00226 0.00528 -2.09003 D37 2.12783 0.00156 0.01789 0.01635 0.03540 2.16323 D38 -1.90274 -0.00668 -0.01023 -0.01100 -0.02387 -1.92661 D39 2.29922 -0.00501 -0.00824 -0.01008 -0.01909 2.28013 D40 0.23918 -0.00345 0.00742 0.00401 0.01103 0.25021 D41 2.52933 -0.00657 -0.00045 -0.02711 -0.03395 2.49538 D42 0.44810 -0.00490 0.00154 -0.02619 -0.02916 0.41894 D43 -1.61194 -0.00334 0.01720 -0.01210 0.00095 -1.61099 D44 0.03577 0.00251 0.00408 0.00777 0.01205 0.04782 D45 -3.09216 0.00317 0.00762 0.00725 0.01521 -3.07695 D46 -2.62266 0.01132 0.04473 0.06744 0.10275 -2.51991 D47 1.66096 0.00805 0.05174 0.06371 0.10973 1.77069 D48 0.55998 -0.00838 -0.02486 -0.03772 -0.05752 0.50246 D49 2.63366 -0.01044 -0.04388 -0.07134 -0.10820 2.52545 D50 -1.69153 -0.00888 -0.04590 -0.06356 -0.10516 -1.79669 D51 2.14677 0.00273 0.05249 0.04179 0.08575 2.23252 D52 -1.62159 -0.00315 -0.04114 -0.03112 -0.07299 -1.69459 D53 -2.73227 0.00665 0.05924 0.03100 0.08154 -2.65074 D54 -0.21745 0.00077 -0.03439 -0.04191 -0.07721 -0.29466 D55 0.16571 -0.00433 0.01932 0.01277 0.02791 0.19362 D56 2.68053 -0.01021 -0.07431 -0.06014 -0.13084 2.54969 D57 0.01374 0.00153 -0.00030 -0.00119 -0.00043 0.01331 D58 1.18372 0.01635 0.01754 -0.00479 0.01408 1.19780 D59 -2.09881 0.00703 -0.01614 -0.03131 -0.04587 -2.14468 D60 -0.46613 -0.01060 -0.01212 -0.01599 -0.03102 -0.49715 D61 0.70385 0.00421 0.00572 -0.01959 -0.01651 0.68734 D62 -2.57868 -0.00510 -0.02796 -0.04612 -0.07646 -2.65514 D63 -1.22794 -0.01626 -0.01708 0.00949 -0.00740 -1.23534 D64 -0.05795 -0.00145 0.00077 0.00590 0.00711 -0.05085 D65 2.94270 -0.01076 -0.03292 -0.02063 -0.05284 2.88986 D66 2.14421 -0.00447 0.02267 0.03031 0.05255 2.19676 D67 -2.96899 0.01035 0.04051 0.02672 0.06705 -2.90194 D68 0.03166 0.00103 0.00683 0.00019 0.00711 0.03877 D69 2.56089 0.00422 -0.04300 -0.02270 -0.05689 2.50400 D70 0.57689 0.00272 -0.03829 -0.03688 -0.06678 0.51011 D71 -1.62239 0.00393 -0.04876 -0.02379 -0.06053 -1.68292 D72 -1.83876 -0.00003 0.04113 0.03922 0.07708 -1.76169 D73 2.46042 -0.00154 0.04584 0.02504 0.06718 2.52761 D74 0.26115 -0.00033 0.03537 0.03813 0.07343 0.33458 D75 0.72600 -0.00549 -0.04568 -0.03992 -0.08687 0.63913 D76 -1.25800 -0.00699 -0.04098 -0.05410 -0.09677 -1.35477 D77 2.82591 -0.00578 -0.05145 -0.04102 -0.09052 2.73539 D78 -0.48915 0.00208 -0.00998 0.01302 0.01018 -0.47897 D79 -1.86236 -0.00250 -0.01622 0.01809 0.00890 -1.85346 D80 1.42681 0.00612 0.01812 0.04436 0.06513 1.49195 D81 -2.11564 -0.00163 -0.04792 -0.03259 -0.07317 -2.18881 D82 2.79433 -0.00621 -0.05417 -0.02752 -0.07445 2.71988 D83 -0.19968 0.00241 -0.01982 -0.00126 -0.01822 -0.21790 D84 1.66811 0.00581 0.03799 0.02718 0.06609 1.73420 D85 0.29489 0.00123 0.03174 0.03225 0.06482 0.35971 D86 -2.69912 0.00985 0.06609 0.05851 0.12105 -2.57807 D87 1.74934 -0.00011 0.03684 0.01479 0.04237 1.79170 D88 -2.44228 -0.00113 0.03067 0.01565 0.04004 -2.40224 D89 -0.46118 -0.00010 0.02622 0.02781 0.04792 -0.41326 D90 -0.25512 -0.00066 -0.03128 -0.03334 -0.06561 -0.32073 D91 1.83645 -0.00168 -0.03745 -0.03249 -0.06794 1.76851 D92 -2.46564 -0.00065 -0.04190 -0.02032 -0.06006 -2.52570 D93 -2.80200 0.00666 0.05065 0.03488 0.08406 -2.71795 D94 -0.71043 0.00565 0.04448 0.03574 0.08173 -0.62870 D95 1.27066 0.00668 0.04002 0.04791 0.08961 1.36027 D96 -0.02443 -0.00004 -0.00284 -0.00145 -0.00395 -0.02838 D97 -2.10622 -0.00105 0.00674 -0.01604 -0.01094 -2.11716 D98 2.15787 0.00215 0.00603 0.00422 0.00844 2.16631 D99 2.07727 0.00079 -0.01124 0.01077 0.00156 2.07883 D100 -0.00452 -0.00022 -0.00167 -0.00381 -0.00543 -0.00995 D101 -2.02362 0.00298 -0.00238 0.01645 0.01395 -2.00966 D102 -2.18916 -0.00199 -0.01165 -0.00935 -0.01861 -2.20777 D103 2.01224 -0.00300 -0.00207 -0.02394 -0.02560 1.98664 D104 -0.00686 0.00020 -0.00278 -0.00368 -0.00621 -0.01307 Item Value Threshold Converged? Maximum Force 0.039088 0.000450 NO RMS Force 0.006888 0.000300 NO Maximum Displacement 0.181160 0.001800 NO RMS Displacement 0.043281 0.001200 NO Predicted change in Energy=-4.286142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398795 -1.612173 1.108263 2 6 0 -0.508643 -0.503316 0.735627 3 6 0 -0.518997 -0.493220 -0.744644 4 6 0 0.372465 -1.610568 -1.163930 5 8 0 0.927107 -2.225729 -0.047407 6 1 0 -1.333515 -0.324060 1.838967 7 1 0 -1.346815 -0.355850 -1.866552 8 8 0 0.670990 -2.068884 -2.254425 9 8 0 0.761426 -2.100356 2.164144 10 6 0 -0.170718 0.968548 0.784143 11 6 0 -1.454701 0.830818 1.487328 12 6 0 -1.462191 0.818077 -1.425431 13 6 0 -0.155168 0.999163 -0.734628 14 1 0 -1.512846 1.250545 -2.457594 15 1 0 0.737252 1.331946 -1.271375 16 1 0 0.720184 1.323081 1.318290 17 1 0 -1.496042 1.285905 2.509665 18 6 0 -2.750003 1.093275 0.785275 19 1 0 -3.097606 2.127374 1.087072 20 1 0 -3.520784 0.375996 1.184752 21 6 0 -2.757083 1.067610 -0.718493 22 1 0 -3.117775 2.086828 -1.057273 23 1 0 -3.520872 0.328211 -1.087954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480495 0.000000 3 C 2.351098 1.480342 0.000000 4 C 2.272346 2.368687 1.489621 0.000000 5 O 1.411076 2.375127 2.361978 1.390206 0.000000 6 H 2.279048 1.389210 2.714240 3.685493 3.505019 7 H 3.670835 2.737813 1.401010 2.241410 3.460702 8 O 3.404459 3.575325 2.485603 1.219979 2.227358 9 O 1.218487 2.490838 3.561379 3.386334 2.221290 10 C 2.662615 1.510937 2.143655 3.277480 3.478520 11 C 3.089877 1.799998 2.758681 4.040800 4.167841 12 C 3.973536 2.706567 1.752879 3.054941 4.107608 13 C 3.243794 2.131675 1.536125 2.696923 3.470377 14 H 4.956295 3.779036 2.638683 3.662503 4.883323 15 H 3.800667 2.991404 2.277463 2.966986 3.767120 16 H 2.960256 2.277111 3.014999 3.858578 3.808149 17 H 3.735397 2.706192 3.835418 5.037477 4.974117 18 C 4.163976 2.752319 3.136082 4.567272 5.022975 19 H 5.119519 3.707663 4.107544 5.574998 6.036129 20 H 4.395654 3.169842 3.672715 4.961868 5.298200 21 C 4.525245 3.104473 2.728718 4.143081 4.986951 22 H 5.544225 4.090344 3.675328 5.085656 5.998254 23 H 4.894103 3.618067 3.131112 4.350024 5.233532 6 7 8 9 10 6 H 0.000000 7 H 3.705679 0.000000 8 O 4.880399 2.675157 0.000000 9 O 2.765817 4.871806 4.419606 0.000000 10 C 2.033614 3.188012 4.378054 3.491628 0.000000 11 C 1.213293 3.559260 5.189175 3.736453 1.470391 12 C 3.460827 1.259367 3.684051 5.132911 2.563740 13 C 3.124550 2.130102 3.522106 4.341664 1.519160 14 H 4.579517 1.719709 3.978570 6.145023 3.519899 15 H 4.087133 2.747040 3.540681 4.856344 2.276318 16 H 2.683627 4.151447 4.926676 3.526626 1.097594 17 H 1.751639 4.676420 6.216686 4.084399 2.198778 18 C 2.263967 3.331830 5.562572 4.942742 2.582299 19 H 3.112377 4.237401 6.555645 5.824595 3.162485 20 H 2.387933 3.817355 5.947801 5.042703 3.425573 21 C 3.240971 2.309357 4.893706 5.543060 2.992827 22 H 4.169434 3.123765 5.749596 6.554254 3.650550 23 H 3.711719 2.408460 4.967738 5.900183 3.890798 11 12 13 14 15 11 C 0.000000 12 C 2.912796 0.000000 13 C 2.579577 1.489398 0.000000 14 H 3.967614 1.120248 2.207961 0.000000 15 H 3.558965 2.263922 1.093278 2.544933 0.000000 16 H 2.236296 3.542004 2.255136 4.387367 2.589737 17 H 1.119815 3.962952 3.522159 4.967413 4.391581 18 C 1.496519 2.573211 3.008676 3.474405 4.055580 19 H 2.130821 3.271316 3.639971 3.980571 4.571774 20 H 2.137081 3.353550 3.924249 4.250098 5.007722 21 C 2.572531 1.496253 2.602865 2.146173 3.547666 22 H 3.289130 2.118072 3.172405 2.288245 3.934072 23 H 3.339724 2.142902 3.450069 2.599765 4.378670 16 17 18 19 20 16 H 0.000000 17 H 2.516428 0.000000 18 C 3.518396 2.140805 0.000000 19 H 3.908435 2.301488 1.131932 0.000000 20 H 4.347484 2.585133 1.126132 1.804424 0.000000 21 C 4.037962 3.472590 1.504004 2.121113 2.164235 22 H 4.577832 3.999318 2.125415 2.144823 2.848867 23 H 4.976578 4.237921 2.165306 2.854274 2.273208 21 22 23 21 C 0.000000 22 H 1.132995 0.000000 23 H 1.125427 1.804484 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 -1.551421 1.150927 -0.168863 2 6 0 -0.131669 0.740875 -0.079254 3 6 0 -0.157243 -0.739136 -0.061196 4 6 0 -1.593814 -1.120998 -0.158234 5 8 0 -2.391564 0.017293 -0.181868 6 1 0 0.588791 1.818881 -0.577996 7 1 0 0.474286 -1.884995 -0.562205 8 8 0 -2.162406 -2.197590 -0.235699 9 8 0 -2.127388 2.221863 -0.246757 10 6 0 0.722474 0.782164 1.166404 11 6 0 1.510211 1.451055 0.120409 12 6 0 1.427195 -1.460468 0.143305 13 6 0 0.693390 -0.735844 1.217902 14 1 0 1.751475 -2.498437 0.412411 15 1 0 0.318814 -1.251401 2.106243 16 1 0 0.393856 1.336737 2.054758 17 1 0 1.900334 2.466673 0.385572 18 6 0 2.561767 0.710521 -0.644711 19 1 0 3.565485 0.990932 -0.202909 20 1 0 2.567619 1.096560 -1.702593 21 6 0 2.507056 -0.792484 -0.648193 22 1 0 3.491393 -1.152558 -0.217954 23 1 0 2.471131 -1.174597 -1.706155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3676175 0.8102857 0.5830935 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 469.9090671636 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) = 0.251741666616 A.U. after 18 cycles Convg = 0.5054D-08 -V/T = 1.0053 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 -0.013067605 -0.002151454 0.013224153 2 6 0.101254294 -0.085561455 -0.080520333 3 6 0.093319280 -0.054836575 0.062559610 4 6 -0.013743870 -0.002552934 -0.014739372 5 8 -0.002828904 0.000716880 0.001393584 6 1 -0.045125331 0.000850263 0.024565694 7 1 -0.036672225 0.004012866 -0.008189024 8 8 0.002434663 0.000624151 -0.002928678 9 8 0.002395011 0.000412104 0.003232265 10 6 0.017212161 0.011523715 0.001440874 11 6 -0.061876259 0.047374136 0.055459353 12 6 -0.043044583 0.035189585 -0.044096566 13 6 -0.002320360 -0.003511773 -0.009533719 14 1 0.003530879 0.009740666 -0.001859405 15 1 0.000030523 0.010499110 -0.000768735 16 1 0.000434393 0.007017477 0.000508434 17 1 0.003634405 0.010414205 0.000807234 18 6 -0.004719886 0.008024971 0.006088570 19 1 0.000192168 -0.002251964 0.001757030 20 1 0.001273961 0.000087792 -0.001392526 21 6 -0.003657368 0.007189606 -0.006773922 22 1 -0.000238426 -0.002470170 -0.001257958 23 1 0.001583077 -0.000341200 0.001023434 ------------------------------------------------------------------- Cartesian Forces: Max 0.101254294 RMS 0.029472347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054002259 RMS 0.008693578 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.61D-02 DEPred=-4.29D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 8.15D-01 DXNew= 2.4000D+00 2.4439D+00 Trust test= 1.08D+00 RLast= 8.15D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00780 0.00905 0.00937 0.01217 0.01964 Eigenvalues --- 0.02181 0.02568 0.02829 0.03205 0.03660 Eigenvalues --- 0.03770 0.03975 0.04045 0.04589 0.05040 Eigenvalues --- 0.05079 0.05397 0.05435 0.06092 0.06517 Eigenvalues --- 0.07786 0.08282 0.09031 0.09333 0.09453 Eigenvalues --- 0.09555 0.09732 0.10033 0.10604 0.12543 Eigenvalues --- 0.12751 0.14620 0.16538 0.17394 0.18846 Eigenvalues --- 0.22815 0.24531 0.24997 0.25135 0.27656 Eigenvalues --- 0.29471 0.30783 0.31012 0.31012 0.31012 Eigenvalues --- 0.31426 0.31499 0.32557 0.33051 0.33563 Eigenvalues --- 0.33650 0.33687 0.34941 0.38083 0.41623 Eigenvalues --- 0.42911 0.47694 0.57412 0.72311 0.96943 Eigenvalues --- 0.991871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.52455127D-02 EMin= 7.80209294D-03 Quartic linear search produced a step of 0.88924. Iteration 1 RMS(Cart)= 0.04699435 RMS(Int)= 0.01166268 Iteration 2 RMS(Cart)= 0.00583883 RMS(Int)= 0.00722607 Iteration 3 RMS(Cart)= 0.00014863 RMS(Int)= 0.00722504 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00722504 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00722504 Iteration 1 RMS(Cart)= 0.00148316 RMS(Int)= 0.00155587 Iteration 2 RMS(Cart)= 0.00083367 RMS(Int)= 0.00173631 Iteration 3 RMS(Cart)= 0.00046842 RMS(Int)= 0.00196763 Iteration 4 RMS(Cart)= 0.00026333 RMS(Int)= 0.00212565 Iteration 5 RMS(Cart)= 0.00014820 RMS(Int)= 0.00222136 Iteration 6 RMS(Cart)= 0.00008354 RMS(Int)= 0.00227709 Iteration 7 RMS(Cart)= 0.00004720 RMS(Int)= 0.00230903 Iteration 8 RMS(Cart)= 0.00002674 RMS(Int)= 0.00232721 Iteration 9 RMS(Cart)= 0.00001520 RMS(Int)= 0.00233752 Iteration 10 RMS(Cart)= 0.00000868 RMS(Int)= 0.00234336 Iteration 11 RMS(Cart)= 0.00000498 RMS(Int)= 0.00234667 Iteration 12 RMS(Cart)= 0.00000287 RMS(Int)= 0.00234855 Iteration 13 RMS(Cart)= 0.00000167 RMS(Int)= 0.00234961 Iteration 14 RMS(Cart)= 0.00000097 RMS(Int)= 0.00235022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79773 -0.00398 -0.00076 -0.02149 -0.02106 2.77667 R2 2.66655 0.00267 0.00205 0.01775 0.01390 2.68045 R3 2.30261 0.00335 -0.00945 0.01045 0.00100 2.30360 R4 2.79744 -0.00473 -0.01338 -0.03147 -0.04150 2.75594 R5 2.62523 0.04302 0.19677 0.08215 0.29438 2.91960 R6 2.85526 0.01636 -0.02344 0.02178 -0.00847 2.84679 R7 3.40150 0.05400 0.00000 0.00000 0.00000 3.40150 R8 2.81498 -0.00254 0.00093 -0.01563 -0.01205 2.80292 R9 2.64753 0.03679 0.17470 0.06959 0.26283 2.91036 R10 3.31246 0.04121 0.00000 0.00000 0.00000 3.31246 R11 2.90286 0.01188 -0.04225 0.00653 -0.04193 2.86093 R12 2.62711 0.00444 -0.00370 0.02494 0.01617 2.64328 R13 2.30543 0.00298 -0.01098 0.01115 0.00017 2.30560 R14 3.84297 0.02129 0.21368 0.07638 0.29902 4.14200 R15 2.29279 0.00689 0.08988 -0.04752 0.06587 2.35866 R16 2.37986 0.00647 0.09407 -0.04720 0.07533 2.45519 R17 2.77864 0.02920 -0.01139 0.00403 0.00340 2.78203 R18 2.87080 0.01409 0.02562 0.01434 0.03831 2.90911 R19 2.07415 0.00287 0.00644 0.00241 0.00884 2.08300 R20 2.11614 0.00484 0.00792 0.00506 0.01299 2.12913 R21 2.82801 0.00502 0.06639 -0.05805 0.01077 2.83878 R22 2.81455 0.02313 -0.01434 -0.00501 -0.00446 2.81010 R23 2.11696 0.00531 0.00495 0.00580 0.01075 2.12771 R24 2.82751 0.00589 0.06445 -0.06096 0.00573 2.83323 R25 2.06600 0.00360 0.00769 0.00391 0.01160 2.07760 R26 2.13904 -0.00165 0.00280 -0.01099 -0.00818 2.13086 R27 2.12808 -0.00142 0.00035 -0.00907 -0.00872 2.11936 R28 2.84216 0.01138 -0.00190 0.01978 0.02290 2.86506 R29 2.14105 -0.00177 0.00294 -0.01138 -0.00844 2.13261 R30 2.12675 -0.00119 0.00002 -0.00777 -0.00776 2.11899 A1 1.92731 -0.00469 0.00631 -0.04128 -0.03127 1.89604 A2 2.34703 0.00177 0.00077 0.01653 0.01545 2.36248 A3 2.00873 0.00289 -0.00713 0.02488 0.01586 2.02459 A4 1.83494 0.00409 -0.00352 0.02844 0.02404 1.85898 A5 1.83452 0.00766 -0.02470 -0.01851 -0.04513 1.78939 A6 2.19499 0.00795 0.03485 0.06280 0.10004 2.29503 A7 2.48022 -0.01319 -0.01791 -0.04800 -0.07967 2.40055 A8 1.59783 0.00272 -0.00061 0.00171 0.00008 1.59791 A9 1.84643 0.00207 0.00278 0.01852 0.01555 1.86198 A10 2.50740 -0.00854 -0.03161 -0.05486 -0.09793 2.40946 A11 1.56925 0.00366 0.01414 0.01401 0.02802 1.59727 A12 1.77395 0.00455 -0.02887 -0.01179 -0.04857 1.72538 A13 2.20040 0.00629 0.03394 0.06589 0.10010 2.30050 A14 1.62073 -0.00745 0.05042 -0.00023 0.04907 1.66980 A15 1.92262 -0.00451 0.00297 -0.03955 -0.03073 1.89189 A16 2.31832 0.00196 -0.00152 0.01802 0.01358 2.33190 A17 2.04208 0.00254 -0.00149 0.02170 0.01724 2.05932 A18 1.89230 0.00288 -0.00900 0.03303 0.02049 1.91279 A19 1.52272 0.01007 -0.12621 -0.01724 -0.13572 1.38700 A20 1.43542 0.00606 -0.10389 -0.01064 -0.11391 1.32151 A21 1.29617 0.01189 0.00936 -0.00706 0.00144 1.29760 A22 1.56062 -0.00431 -0.00604 -0.00701 -0.01214 1.54848 A23 2.10810 -0.00219 0.03869 0.01729 0.05267 2.16076 A24 2.13794 -0.00232 0.00067 -0.02278 -0.03089 2.10705 A25 2.00094 0.00242 0.01407 0.03302 0.04730 2.04824 A26 2.08166 -0.00050 0.00569 -0.00141 0.00120 2.08287 A27 2.10170 -0.00447 -0.03289 -0.00726 -0.03913 2.06257 A28 2.06203 0.00326 0.01550 0.00724 0.02302 2.08505 A29 1.69705 0.00770 0.03445 0.02428 0.08038 1.77743 A30 1.97072 0.00025 -0.00826 -0.04510 -0.06564 1.90508 A31 2.01614 0.00163 -0.05763 -0.01243 -0.08372 1.93242 A32 2.11185 -0.00250 -0.01037 -0.01476 -0.02431 2.08753 A33 1.90187 -0.00076 -0.01900 -0.00492 -0.03418 1.86770 A34 1.76746 -0.00201 0.07589 0.05588 0.12607 1.89353 A35 1.61208 0.00425 0.04090 0.02383 0.08187 1.69395 A36 1.98257 0.00156 -0.00927 -0.04709 -0.06345 1.91912 A37 2.00434 0.00008 -0.05916 -0.01036 -0.07996 1.92438 A38 2.11769 -0.00153 -0.00518 -0.00832 -0.01253 2.10516 A39 1.90901 -0.00072 -0.01377 -0.00475 -0.02581 1.88321 A40 1.55531 -0.00213 -0.00748 -0.00866 -0.01594 1.53937 A41 1.23556 0.00908 0.01412 -0.00047 0.01187 1.24744 A42 2.07814 -0.00274 0.03167 0.02705 0.05584 2.13398 A43 2.04010 -0.00183 -0.00404 -0.00446 -0.01330 2.02679 A44 2.10054 0.00551 0.02107 0.00188 0.02498 2.12553 A45 2.12425 -0.00483 -0.02506 -0.00167 -0.02717 2.09708 A46 1.87647 -0.00155 0.01153 -0.01398 -0.00172 1.87475 A47 1.89052 -0.00037 0.02453 -0.02358 0.00205 1.89257 A48 2.06024 0.00198 -0.01049 0.00712 -0.00662 2.05362 A49 1.85160 0.00013 -0.00737 0.00392 -0.00420 1.84740 A50 1.85534 0.00168 -0.00415 0.02318 0.02393 1.87927 A51 1.91834 -0.00197 -0.01402 0.00393 -0.01285 1.90549 A52 2.06141 0.00462 -0.00717 0.00696 -0.00294 2.05847 A53 1.85903 -0.00143 0.01121 -0.01160 0.00026 1.85929 A54 1.89934 -0.00208 0.02046 -0.02399 -0.00260 1.89674 A55 1.85992 -0.00006 -0.00482 0.02102 0.02062 1.88054 A56 1.92052 -0.00183 -0.01280 0.00448 -0.01097 1.90955 A57 1.85126 0.00053 -0.00684 0.00380 -0.00367 1.84759 D1 0.01647 0.00177 0.00126 0.00684 0.00944 0.02591 D2 2.75486 -0.00485 -0.07511 -0.06066 -0.13432 2.62054 D3 -1.78569 -0.00864 -0.01049 -0.04636 -0.06385 -1.84955 D4 -3.10763 0.00337 0.00696 -0.00296 0.00605 -3.10158 D5 -0.36924 -0.00325 -0.06941 -0.07047 -0.13771 -0.50696 D6 1.37339 -0.00704 -0.00479 -0.05617 -0.06725 1.30614 D7 -0.04021 -0.00298 -0.00747 -0.01507 -0.02461 -0.06481 D8 3.08761 -0.00424 -0.01193 -0.00728 -0.02184 3.06576 D9 0.01177 0.00004 0.00506 0.00312 0.00800 0.01977 D10 2.41322 0.00016 -0.14276 -0.08849 -0.21136 2.20186 D11 -2.21696 -0.00839 -0.03620 -0.07582 -0.11526 -2.33222 D12 -2.46523 -0.00271 0.13084 0.08270 0.19467 -2.27056 D13 -0.06378 -0.00259 -0.01698 -0.00891 -0.02469 -0.08847 D14 1.58923 -0.01114 0.08958 0.00375 0.07141 1.66064 D15 2.24239 0.01049 0.04106 0.07753 0.12267 2.36506 D16 -1.63935 0.01061 -0.10677 -0.01408 -0.09669 -1.73604 D17 0.01366 0.00206 -0.00020 -0.00142 -0.00059 0.01307 D18 2.67128 -0.00057 -0.00560 0.01182 0.00822 2.67950 D19 -1.13482 0.00143 -0.12784 -0.05780 -0.15838 -1.29319 D20 -2.27087 0.00630 0.01177 0.05916 0.07313 -2.19774 D21 1.90533 0.00753 0.00538 0.05705 0.06804 1.97337 D22 -0.23952 0.00739 -0.02261 0.04668 0.02686 -0.21266 D23 2.09317 -0.00329 0.00692 0.00359 0.00605 2.09923 D24 -0.01381 -0.00207 0.00054 0.00147 0.00096 -0.01285 D25 -2.15867 -0.00221 -0.02745 -0.00889 -0.04022 -2.19888 D26 -0.03699 -0.00176 -0.01006 -0.01152 -0.02242 -0.05941 D27 3.08416 -0.00258 -0.01346 -0.00019 -0.01569 3.06848 D28 -2.75833 0.00379 0.07901 0.06554 0.14450 -2.61383 D29 0.36283 0.00297 0.07561 0.07688 0.15123 0.51406 D30 1.73930 0.00749 0.02450 0.05080 0.08215 1.82145 D31 -1.42273 0.00667 0.02110 0.06213 0.08889 -1.33384 D32 1.15984 -0.00018 0.14322 0.06528 0.17847 1.33831 D33 -2.70599 -0.00037 0.00408 -0.01666 -0.01449 -2.72048 D34 -0.47631 0.00499 0.04872 0.04950 0.09296 -0.38336 D35 -0.01358 -0.00206 0.00044 0.00138 0.00079 -0.01279 D36 -2.09003 0.00097 0.00470 0.00257 0.01126 -2.07877 D37 2.16323 0.00214 0.03148 0.00778 0.04250 2.20573 D38 -1.92661 -0.00913 -0.02123 -0.04985 -0.07832 -2.00492 D39 2.28013 -0.00611 -0.01697 -0.04866 -0.06785 2.21228 D40 0.25021 -0.00493 0.00981 -0.04345 -0.03660 0.21360 D41 2.49538 -0.01081 -0.03019 -0.05253 -0.08886 2.40653 D42 0.41894 -0.00779 -0.02593 -0.05133 -0.07839 0.34055 D43 -1.61099 -0.00662 0.00085 -0.04613 -0.04715 -1.65813 D44 0.04782 0.00295 0.01072 0.01672 0.02926 0.07709 D45 -3.07695 0.00362 0.01353 0.00730 0.02368 -3.05327 D46 -2.51991 0.00780 0.09137 0.03973 0.11227 -2.40764 D47 1.77069 0.00457 0.09758 0.04752 0.13425 1.90494 D48 0.50246 -0.00759 -0.05115 -0.04438 -0.09142 0.41104 D49 2.52545 -0.00677 -0.09622 -0.04131 -0.12193 2.40352 D50 -1.79669 -0.00514 -0.09351 -0.04550 -0.12840 -1.92508 D51 2.23252 0.00100 0.07625 0.02643 0.08843 2.32096 D52 -1.69459 -0.00135 -0.06491 -0.01740 -0.08461 -1.77920 D53 -2.65074 0.00332 0.07250 0.01413 0.07417 -2.57657 D54 -0.29466 0.00098 -0.06866 -0.02969 -0.09887 -0.39354 D55 0.19362 -0.00268 0.02481 0.00988 0.02677 0.22039 D56 2.54969 -0.00502 -0.11635 -0.03395 -0.14627 2.40342 D57 0.01331 0.00192 -0.00038 -0.00160 -0.00092 0.01238 D58 1.19780 0.01152 0.01252 -0.00594 0.00690 1.20470 D59 -2.14468 0.00468 -0.04079 -0.02920 -0.06840 -2.21308 D60 -0.49715 -0.01161 -0.02759 -0.03648 -0.06575 -0.56290 D61 0.68734 -0.00200 -0.01468 -0.04082 -0.05792 0.62942 D62 -2.65514 -0.00884 -0.06799 -0.06409 -0.13322 -2.78836 D63 -1.23534 -0.00946 -0.00658 0.01050 0.00491 -1.23043 D64 -0.05085 0.00015 0.00632 0.00616 0.01273 -0.03812 D65 2.88986 -0.00669 -0.04699 -0.01710 -0.06257 2.82729 D66 2.19676 -0.00229 0.04673 0.01708 0.06351 2.26027 D67 -2.90194 0.00732 0.05963 0.01274 0.07134 -2.83060 D68 0.03877 0.00048 0.00632 -0.01052 -0.00396 0.03480 D69 2.50400 0.00459 -0.05058 -0.03430 -0.07219 2.43181 D70 0.51011 0.00541 -0.05938 -0.02012 -0.06745 0.44265 D71 -1.68292 0.00691 -0.05383 -0.01012 -0.04649 -1.72941 D72 -1.76169 -0.00308 0.06854 0.00542 0.06927 -1.69242 D73 2.52761 -0.00227 0.05974 0.01960 0.07401 2.60161 D74 0.33458 -0.00077 0.06530 0.02961 0.09498 0.42956 D75 0.63913 -0.00427 -0.07725 -0.03853 -0.11801 0.52112 D76 -1.35477 -0.00346 -0.08605 -0.02435 -0.11327 -1.46804 D77 2.73539 -0.00196 -0.08049 -0.01435 -0.09230 2.64309 D78 -0.47897 0.00330 0.00905 0.03013 0.05055 -0.42842 D79 -1.85346 -0.00028 0.00792 0.03885 0.05690 -1.79655 D80 1.49195 0.00537 0.05792 0.06203 0.12448 1.61643 D81 -2.18881 -0.00055 -0.06507 -0.02181 -0.07499 -2.26380 D82 2.71988 -0.00413 -0.06620 -0.01309 -0.06863 2.65126 D83 -0.21790 0.00153 -0.01620 0.01009 -0.00105 -0.21895 D84 1.73420 0.00252 0.05877 0.01075 0.07198 1.80619 D85 0.35971 -0.00106 0.05764 0.01948 0.07834 0.43805 D86 -2.57807 0.00460 0.10764 0.04265 0.14592 -2.43215 D87 1.79170 -0.00309 0.03767 0.00548 0.02789 1.81960 D88 -2.40224 -0.00131 0.03560 0.02832 0.05316 -2.34908 D89 -0.41326 -0.00241 0.04261 0.01546 0.04781 -0.36545 D90 -0.32073 -0.00033 -0.05834 -0.02310 -0.08274 -0.40347 D91 1.76851 0.00145 -0.06041 -0.00026 -0.05747 1.71104 D92 -2.52570 0.00035 -0.05340 -0.01313 -0.06282 -2.58851 D93 -2.71795 0.00226 0.07475 0.01001 0.08261 -2.63534 D94 -0.62870 0.00403 0.07268 0.03285 0.10788 -0.52083 D95 1.36027 0.00294 0.07969 0.01998 0.10253 1.46280 D96 -0.02838 0.00025 -0.00352 -0.00392 -0.00748 -0.03586 D97 -2.11716 -0.00082 -0.00973 -0.00978 -0.02223 -2.13939 D98 2.16631 -0.00050 0.00751 -0.02775 -0.02344 2.14287 D99 2.07883 0.00086 0.00138 0.00084 0.00495 2.08378 D100 -0.00995 -0.00021 -0.00483 -0.00502 -0.00980 -0.01975 D101 -2.00966 0.00011 0.01241 -0.02298 -0.01101 -2.02067 D102 -2.20777 0.00094 -0.01655 0.01962 0.00631 -2.20146 D103 1.98664 -0.00013 -0.02276 0.01376 -0.00845 1.97819 D104 -0.01307 0.00019 -0.00553 -0.00420 -0.00966 -0.02273 Item Value Threshold Converged? Maximum Force 0.023220 0.000450 NO RMS Force 0.004492 0.000300 NO Maximum Displacement 0.240333 0.001800 NO RMS Displacement 0.049588 0.001200 NO Predicted change in Energy=-3.404003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406021 -1.636740 1.122565 2 6 0 -0.421318 -0.489594 0.724374 3 6 0 -0.423857 -0.466683 -0.733825 4 6 0 0.386178 -1.626585 -1.179338 5 8 0 0.911255 -2.259100 -0.047630 6 1 0 -1.457830 -0.411236 1.867392 7 1 0 -1.455326 -0.444601 -1.877276 8 8 0 0.646937 -2.100519 -2.272937 9 8 0 0.725368 -2.149964 2.181154 10 6 0 -0.167601 0.993974 0.788086 11 6 0 -1.443259 0.778625 1.490698 12 6 0 -1.451158 0.773650 -1.425781 13 6 0 -0.149540 1.022096 -0.750985 14 1 0 -1.477329 1.291620 -2.425157 15 1 0 0.689251 1.457949 -1.312395 16 1 0 0.664708 1.450260 1.348509 17 1 0 -1.456172 1.331956 2.472067 18 6 0 -2.736617 1.090649 0.793186 19 1 0 -3.055076 2.122314 1.118352 20 1 0 -3.524652 0.391429 1.177752 21 6 0 -2.743297 1.063253 -0.722675 22 1 0 -3.085116 2.076429 -1.083530 23 1 0 -3.517113 0.334036 -1.078785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469350 0.000000 3 C 2.346042 1.458381 0.000000 4 C 2.302011 2.359855 1.483243 0.000000 5 O 1.418432 2.345824 2.337979 1.398765 0.000000 6 H 2.351715 1.544988 2.799733 3.762977 3.562930 7 H 3.726239 2.799961 1.540096 2.296811 3.498673 8 O 3.435486 3.566528 2.486943 1.220069 2.246553 9 O 1.219013 2.488760 3.556861 3.417877 2.239184 10 C 2.713222 1.506455 2.124947 3.323365 3.527725 11 C 3.064204 1.799999 2.745628 4.032489 4.139802 12 C 3.969025 2.698059 1.752877 3.032765 4.083854 13 C 3.299734 2.129731 1.513937 2.736053 3.519409 14 H 4.970778 3.769274 2.657449 3.679761 4.895465 15 H 3.947955 3.028979 2.297381 3.102242 3.932603 16 H 3.106048 2.309119 3.032450 3.991811 3.971062 17 H 3.755272 2.728259 3.818182 5.047769 4.984903 18 C 4.174124 2.804017 3.178979 4.585418 5.023421 19 H 5.109765 3.730143 4.129985 5.583534 6.023959 20 H 4.423427 3.257674 3.742381 4.992279 5.310757 21 C 4.540163 3.145930 2.778602 4.151792 4.984923 22 H 5.553604 4.116894 3.697568 5.076551 5.986725 23 H 4.911301 3.676098 3.213780 4.369190 5.234317 6 7 8 9 10 6 H 0.000000 7 H 3.744818 0.000000 8 O 4.942271 2.705203 0.000000 9 O 2.808554 4.912693 4.455056 0.000000 10 C 2.191850 3.291184 4.428230 3.552800 0.000000 11 C 1.248151 3.583250 5.179125 3.708950 1.472189 12 C 3.499856 1.299231 3.657940 5.127843 2.568515 13 C 3.259136 2.263804 3.563908 4.407366 1.539434 14 H 4.618017 1.820747 4.005282 6.157474 3.482659 15 H 4.267887 2.921985 3.686072 5.022274 2.315489 16 H 2.870466 4.300084 5.071806 3.695753 1.102274 17 H 1.845089 4.698184 6.222540 4.119164 2.147192 18 C 2.246080 3.336176 5.570736 4.940989 2.570839 19 H 3.087254 4.256999 6.560340 5.802902 3.117649 20 H 2.321989 3.783419 5.959801 5.052541 3.432884 21 C 3.245766 2.294689 4.889423 5.548750 2.986872 22 H 4.188614 3.105131 5.726238 6.560515 3.631329 23 H 3.670973 2.344105 4.969142 5.898823 3.891010 11 12 13 14 15 11 C 0.000000 12 C 2.916494 0.000000 13 C 2.599641 1.487039 0.000000 14 H 3.949462 1.125936 2.153722 0.000000 15 H 3.586978 2.249994 1.099418 2.441306 0.000000 16 H 2.216943 3.554064 2.292204 4.342124 2.661028 17 H 1.126688 3.937632 3.491613 4.897436 4.352110 18 C 1.502218 2.583932 3.013658 3.461781 4.037940 19 H 2.131220 3.296067 3.625885 3.966837 4.513302 20 H 2.140106 3.350202 3.938166 4.240617 5.009519 21 C 2.582660 1.499283 2.594238 2.133839 3.505130 22 H 3.317626 2.117589 3.136847 2.236261 3.831546 23 H 3.331783 2.140522 3.452742 2.624958 4.360190 16 17 18 19 20 16 H 0.000000 17 H 2.403021 0.000000 18 C 3.465071 2.125184 0.000000 19 H 3.787007 2.239130 1.127601 0.000000 20 H 4.324468 2.615043 1.121516 1.794434 0.000000 21 C 4.006753 3.454746 1.516124 2.146671 2.161826 22 H 4.513101 3.981202 2.148320 2.202565 2.854088 23 H 4.962392 4.225148 2.164697 2.870336 2.257280 21 22 23 21 C 0.000000 22 H 1.128531 0.000000 23 H 1.121323 1.795154 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 -1.561649 1.167377 -0.151620 2 6 0 -0.166727 0.732110 0.002408 3 6 0 -0.187760 -0.725918 0.026646 4 6 0 -1.603625 -1.134233 -0.142520 5 8 0 -2.393894 0.019189 -0.182961 6 1 0 0.614958 1.848860 -0.724795 7 1 0 0.486338 -1.893741 -0.717449 8 8 0 -2.160111 -2.213936 -0.257118 9 8 0 -2.127788 2.240996 -0.264852 10 6 0 0.769049 0.779069 1.182038 11 6 0 1.479974 1.454415 0.083933 12 6 0 1.402006 -1.461010 0.096366 13 6 0 0.735927 -0.759390 1.225682 14 1 0 1.777494 -2.468551 0.430431 15 1 0 0.484622 -1.307345 2.145090 16 1 0 0.567867 1.352031 2.101955 17 1 0 1.926932 2.426600 0.436796 18 6 0 2.556795 0.721690 -0.664550 19 1 0 3.545699 1.023343 -0.214487 20 1 0 2.573487 1.098115 -1.720875 21 6 0 2.499536 -0.793305 -0.676580 22 1 0 3.471578 -1.177669 -0.251162 23 1 0 2.464218 -1.156462 -1.736879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3456312 0.8071744 0.5805372 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 468.4962127467 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) = 0.216195194533 A.U. after 17 cycles Convg = 0.5718D-08 -V/T = 1.0046 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 -0.011229613 -0.003395490 0.007769890 2 6 0.094322762 -0.067628267 -0.066810577 3 6 0.085527810 -0.056560625 0.050267574 4 6 -0.011847205 -0.001133975 -0.007594598 5 8 -0.000894526 -0.003804687 0.000462762 6 1 -0.024015864 0.031471785 0.006406496 7 1 -0.020603781 0.033981698 0.006038469 8 8 0.002830677 0.000039305 0.002140218 9 8 0.002468996 0.000530505 -0.001819293 10 6 0.015053199 0.006271875 0.001638545 11 6 -0.071169074 0.029852597 0.058462801 12 6 -0.054129034 0.018533070 -0.054549323 13 6 -0.000164009 -0.000685845 -0.001635411 14 1 0.001843072 -0.000016014 -0.002153473 15 1 -0.002137851 0.005110493 0.004354362 16 1 -0.000174450 0.001717393 -0.004388241 17 1 0.002200574 -0.000727336 0.001919559 18 6 -0.003156835 0.005141737 -0.003881344 19 1 -0.000238456 -0.000136451 -0.000752230 20 1 -0.000759909 -0.001496682 -0.000255622 21 6 -0.002438896 0.004957138 0.003072100 22 1 -0.000810974 -0.000206800 0.000958597 23 1 -0.000476615 -0.001815426 0.000348739 ------------------------------------------------------------------- Cartesian Forces: Max 0.094322762 RMS 0.027111744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046937294 RMS 0.007917211 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.55D-02 DEPred=-3.40D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 4.0363D+00 3.1450D+00 Trust test= 1.04D+00 RLast= 1.05D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00784 0.00904 0.00936 0.01209 0.01967 Eigenvalues --- 0.02136 0.02406 0.02844 0.03203 0.03635 Eigenvalues --- 0.03763 0.04005 0.04100 0.04799 0.05062 Eigenvalues --- 0.05189 0.05502 0.05609 0.06093 0.06476 Eigenvalues --- 0.07665 0.08014 0.08829 0.08899 0.09358 Eigenvalues --- 0.09501 0.09742 0.09802 0.10476 0.12545 Eigenvalues --- 0.12708 0.14765 0.16198 0.17388 0.18922 Eigenvalues --- 0.22827 0.24996 0.25207 0.25448 0.27698 Eigenvalues --- 0.29505 0.30823 0.31012 0.31012 0.31018 Eigenvalues --- 0.31450 0.31612 0.32359 0.32555 0.33559 Eigenvalues --- 0.33648 0.33687 0.35054 0.38054 0.41600 Eigenvalues --- 0.42955 0.46440 0.61676 0.75887 0.96943 Eigenvalues --- 0.992281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50930151D-02 EMin= 7.84207885D-03 Quartic linear search produced a step of 0.51442. Iteration 1 RMS(Cart)= 0.04092535 RMS(Int)= 0.00580062 Iteration 2 RMS(Cart)= 0.00275091 RMS(Int)= 0.00463923 Iteration 3 RMS(Cart)= 0.00003096 RMS(Int)= 0.00463917 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00463917 Iteration 1 RMS(Cart)= 0.00077030 RMS(Int)= 0.00078098 Iteration 2 RMS(Cart)= 0.00042749 RMS(Int)= 0.00087190 Iteration 3 RMS(Cart)= 0.00023741 RMS(Int)= 0.00098680 Iteration 4 RMS(Cart)= 0.00013202 RMS(Int)= 0.00106429 Iteration 5 RMS(Cart)= 0.00007354 RMS(Int)= 0.00111069 Iteration 6 RMS(Cart)= 0.00004107 RMS(Int)= 0.00113743 Iteration 7 RMS(Cart)= 0.00002300 RMS(Int)= 0.00115260 Iteration 8 RMS(Cart)= 0.00001293 RMS(Int)= 0.00116115 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00116595 Iteration 10 RMS(Cart)= 0.00000414 RMS(Int)= 0.00116865 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00117017 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00117102 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00117150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77667 0.00012 -0.01083 0.00017 -0.00819 2.76847 R2 2.68045 -0.00133 0.00715 0.00127 0.00054 2.68099 R3 2.30360 -0.00116 0.00051 -0.00359 -0.00307 2.30053 R4 2.75594 -0.00789 -0.02135 -0.01934 -0.02766 2.72828 R5 2.91960 0.03281 0.15144 0.06158 0.21849 3.13809 R6 2.84679 0.01141 -0.00436 -0.00721 -0.01527 2.83152 R7 3.40150 0.04694 0.00000 0.00000 0.00000 3.40151 R8 2.80292 -0.00016 -0.00620 -0.00261 -0.00575 2.79717 R9 2.91036 0.02703 0.13521 0.04746 0.19023 3.10059 R10 3.31246 0.03632 0.00000 0.00000 0.00000 3.31246 R11 2.86093 0.00757 -0.02157 -0.00562 -0.03061 2.83031 R12 2.64328 -0.00018 0.00832 0.00480 0.00559 2.64887 R13 2.30560 -0.00133 0.00009 -0.00410 -0.00401 2.30158 R14 4.14200 0.00747 0.15383 0.01214 0.16959 4.31159 R15 2.35866 -0.01329 0.03389 -0.06523 -0.02079 2.33787 R16 2.45519 -0.01500 0.03875 -0.07147 -0.01986 2.43533 R17 2.78203 0.03518 0.00175 0.02246 0.03431 2.81634 R18 2.90911 0.00503 0.01971 0.00075 0.01604 2.92515 R19 2.08300 -0.00165 0.00455 -0.00672 -0.00217 2.08083 R20 2.12913 0.00129 0.00668 0.00327 0.00995 2.13909 R21 2.83878 0.00736 0.00554 0.02659 0.03251 2.87129 R22 2.81010 0.02946 -0.00229 0.01065 0.01978 2.82988 R23 2.12771 0.00186 0.00553 0.00452 0.01005 2.13776 R24 2.83323 0.00801 0.00295 0.02230 0.02560 2.85884 R25 2.07760 -0.00183 0.00597 -0.00751 -0.00154 2.07606 R26 2.13086 -0.00027 -0.00421 0.00161 -0.00260 2.12826 R27 2.11936 0.00138 -0.00449 0.00867 0.00419 2.12354 R28 2.86506 0.00321 0.01178 -0.01959 -0.00699 2.85807 R29 2.13261 -0.00025 -0.00434 0.00172 -0.00262 2.13000 R30 2.11899 0.00140 -0.00399 0.00848 0.00449 2.12348 A1 1.89604 0.00022 -0.01609 -0.00316 -0.01215 1.88389 A2 2.36248 0.00205 0.00795 0.01275 0.01716 2.37964 A3 2.02459 -0.00228 0.00816 -0.00957 -0.00498 2.01961 A4 1.85898 0.00134 0.01237 0.00591 0.01338 1.87236 A5 1.78939 0.00916 -0.02322 -0.01798 -0.04485 1.74455 A6 2.29503 0.00868 0.05146 0.06544 0.11511 2.41014 A7 2.40055 -0.01072 -0.04098 -0.02562 -0.07084 2.32971 A8 1.59791 0.00210 0.00004 0.00670 0.00350 1.60141 A9 1.86198 -0.00027 0.00800 0.00174 0.00272 1.86471 A10 2.40946 -0.00638 -0.05038 -0.02365 -0.07691 2.33255 A11 1.59727 0.00224 0.01441 0.00053 0.01243 1.60970 A12 1.72538 0.00726 -0.02498 -0.01112 -0.04236 1.68302 A13 2.30050 0.00708 0.05149 0.06599 0.11486 2.41536 A14 1.66980 -0.01038 0.02524 -0.01524 0.00877 1.67857 A15 1.89189 0.00108 -0.01581 0.00013 -0.00775 1.88414 A16 2.33190 0.00232 0.00698 0.01524 0.01827 2.35016 A17 2.05932 -0.00341 0.00887 -0.01543 -0.01056 2.04876 A18 1.91279 -0.00250 0.01054 -0.00314 0.00395 1.91674 A19 1.38700 0.01511 -0.06982 -0.00506 -0.07415 1.31285 A20 1.32151 0.01214 -0.05860 0.00213 -0.05829 1.26322 A21 1.29760 0.00851 0.00074 -0.00395 -0.00494 1.29266 A22 1.54848 -0.00345 -0.00624 -0.00594 -0.00903 1.53945 A23 2.16076 -0.00207 0.02709 0.00395 0.02806 2.18883 A24 2.10705 -0.00205 -0.01589 -0.00965 -0.03009 2.07696 A25 2.04824 0.00253 0.02433 0.02212 0.04446 2.09269 A26 2.08287 -0.00164 0.00062 -0.01533 -0.01779 2.06508 A27 2.06257 -0.00128 -0.02013 0.02171 0.00328 2.06584 A28 2.08505 0.00175 0.01184 -0.00566 0.00657 2.09162 A29 1.77743 0.00407 0.04135 -0.02636 0.02561 1.80304 A30 1.90508 0.00332 -0.03377 -0.00686 -0.04811 1.85697 A31 1.93242 0.00298 -0.04307 -0.01051 -0.06002 1.87240 A32 2.08753 -0.00216 -0.01251 0.00074 -0.00971 2.07782 A33 1.86770 0.00072 -0.01758 0.00932 -0.01306 1.85463 A34 1.89353 -0.00480 0.06485 0.03187 0.09353 1.98706 A35 1.69395 0.00208 0.04212 -0.01310 0.03768 1.73162 A36 1.91912 0.00299 -0.03264 -0.01725 -0.05370 1.86542 A37 1.92438 0.00206 -0.04113 -0.00643 -0.05297 1.87141 A38 2.10516 -0.00196 -0.00645 -0.00415 -0.00821 2.09695 A39 1.88321 0.00058 -0.01328 0.00668 -0.01016 1.87305 A40 1.53937 -0.00093 -0.00820 -0.00119 -0.00682 1.53255 A41 1.24744 0.00648 0.00611 -0.00121 0.00287 1.25030 A42 2.13398 -0.00251 0.02873 0.01489 0.04072 2.17470 A43 2.02679 -0.00079 -0.00684 0.00676 -0.00405 2.02274 A44 2.12553 0.00301 0.01285 -0.01774 -0.00376 2.12177 A45 2.09708 -0.00322 -0.01398 0.00895 -0.00421 2.09287 A46 1.87475 -0.00041 -0.00089 0.01479 0.01463 1.88938 A47 1.89257 -0.00064 0.00105 0.00331 0.00511 1.89768 A48 2.05362 0.00290 -0.00340 -0.00019 -0.00645 2.04717 A49 1.84740 0.00066 -0.00216 0.00302 0.00045 1.84785 A50 1.87927 0.00032 0.01231 -0.01001 0.00505 1.88432 A51 1.90549 -0.00293 -0.00661 -0.01019 -0.01786 1.88763 A52 2.05847 0.00461 -0.00151 -0.00285 -0.00682 2.05166 A53 1.85929 0.00001 0.00013 0.01887 0.01961 1.87890 A54 1.89674 -0.00189 -0.00134 0.00377 0.00304 1.89978 A55 1.88054 -0.00099 0.01061 -0.01136 0.00161 1.88215 A56 1.90955 -0.00281 -0.00564 -0.01006 -0.01667 1.89289 A57 1.84759 0.00088 -0.00189 0.00288 0.00060 1.84820 D1 0.02591 0.00153 0.00486 -0.00361 0.00248 0.02839 D2 2.62054 -0.00356 -0.06909 -0.05055 -0.11661 2.50393 D3 -1.84955 -0.00801 -0.03285 -0.05795 -0.09844 -1.94798 D4 -3.10158 0.00290 0.00311 -0.00520 -0.00028 -3.10186 D5 -0.50696 -0.00218 -0.07084 -0.05214 -0.11937 -0.62633 D6 1.30614 -0.00663 -0.03460 -0.05953 -0.10119 1.20495 D7 -0.06481 -0.00192 -0.01266 0.01419 -0.00006 -0.06487 D8 3.06576 -0.00296 -0.01124 0.01562 0.00227 3.06803 D9 0.01977 -0.00048 0.00411 -0.00725 -0.00368 0.01609 D10 2.20186 0.00546 -0.10873 -0.05258 -0.14777 2.05408 D11 -2.33222 -0.00916 -0.05929 -0.08041 -0.13912 -2.47134 D12 -2.27056 -0.00665 0.10014 0.05333 0.14004 -2.13052 D13 -0.08847 -0.00071 -0.01270 0.00800 -0.00405 -0.09252 D14 1.66064 -0.01532 0.03674 -0.01983 0.00461 1.66525 D15 2.36506 0.01037 0.06310 0.06919 0.13144 2.49650 D16 -1.73604 0.01631 -0.04974 0.02386 -0.01266 -1.74870 D17 0.01307 0.00169 -0.00030 -0.00397 -0.00400 0.00907 D18 2.67950 0.00500 0.00423 0.05332 0.05355 2.73306 D19 -1.29319 0.00912 -0.08147 0.00145 -0.06488 -1.35807 D20 -2.19774 0.00368 0.03762 0.03281 0.07343 -2.12431 D21 1.97337 0.00589 0.03500 0.04623 0.08816 2.06152 D22 -0.21266 0.00734 0.01382 0.05650 0.07415 -0.13852 D23 2.09923 -0.00388 0.00311 -0.00948 -0.01065 2.08857 D24 -0.01285 -0.00167 0.00049 0.00393 0.00408 -0.00878 D25 -2.19888 -0.00022 -0.02069 0.01420 -0.00993 -2.20882 D26 -0.05941 -0.00076 -0.01153 0.01588 0.00390 -0.05551 D27 3.06848 -0.00150 -0.00807 0.00956 0.00039 3.06887 D28 -2.61383 0.00195 0.07433 0.05338 0.12454 -2.48929 D29 0.51406 0.00120 0.07780 0.04705 0.12103 0.63508 D30 1.82145 0.00651 0.04226 0.05814 0.10752 1.92897 D31 -1.33384 0.00576 0.04573 0.05181 0.10401 -1.22983 D32 1.33831 -0.00798 0.09181 -0.00129 0.07398 1.41229 D33 -2.72048 -0.00413 -0.00745 -0.03982 -0.04401 -2.76449 D34 -0.38336 0.00218 0.04782 0.02166 0.06694 -0.31641 D35 -0.01279 -0.00168 0.00041 0.00392 0.00401 -0.00878 D36 -2.07877 0.00020 0.00579 -0.00408 0.00629 -2.07248 D37 2.20573 0.00030 0.02186 -0.01284 0.01244 2.21817 D38 -2.00492 -0.00656 -0.04029 -0.02742 -0.07578 -2.08070 D39 2.21228 -0.00468 -0.03490 -0.03543 -0.07350 2.13879 D40 0.21360 -0.00458 -0.01883 -0.04418 -0.06735 0.14626 D41 2.40653 -0.00935 -0.04571 -0.02235 -0.07058 2.33595 D42 0.34055 -0.00747 -0.04033 -0.03035 -0.06829 0.27225 D43 -1.65813 -0.00737 -0.02425 -0.03911 -0.06215 -1.72028 D44 0.07709 0.00163 0.01505 -0.01869 -0.00226 0.07482 D45 -3.05327 0.00219 0.01218 -0.01376 0.00029 -3.05297 D46 -2.40764 0.00469 0.05775 0.02010 0.06628 -2.34136 D47 1.90494 0.00074 0.06906 0.02447 0.08755 1.99249 D48 0.41104 -0.00602 -0.04703 -0.02061 -0.06594 0.34510 D49 2.40352 -0.00427 -0.06273 -0.02406 -0.07642 2.32709 D50 -1.92508 -0.00187 -0.06605 -0.02734 -0.08725 -2.01233 D51 2.32096 -0.00187 0.04549 -0.01898 0.01722 2.33818 D52 -1.77920 0.00016 -0.04352 -0.01503 -0.06182 -1.84101 D53 -2.57657 -0.00010 0.03816 -0.02266 0.01028 -2.56629 D54 -0.39354 0.00193 -0.05086 -0.01871 -0.06876 -0.46230 D55 0.22039 -0.00343 0.01377 -0.02143 -0.01236 0.20802 D56 2.40342 -0.00139 -0.07525 -0.01747 -0.09141 2.31202 D57 0.01238 0.00154 -0.00048 -0.00385 -0.00392 0.00846 D58 1.20470 0.00859 0.00355 -0.00741 -0.00340 1.20130 D59 -2.21308 0.00409 -0.03519 -0.01390 -0.04827 -2.26135 D60 -0.56290 -0.01122 -0.03382 -0.03422 -0.06784 -0.63073 D61 0.62942 -0.00417 -0.02980 -0.03778 -0.06732 0.56210 D62 -2.78836 -0.00868 -0.06853 -0.04427 -0.11219 -2.90055 D63 -1.23043 -0.00666 0.00252 0.00103 0.00329 -1.22715 D64 -0.03812 0.00039 0.00655 -0.00253 0.00381 -0.03431 D65 2.82729 -0.00412 -0.03219 -0.00901 -0.04107 2.78622 D66 2.26027 -0.00268 0.03267 -0.00561 0.02702 2.28729 D67 -2.83060 0.00437 0.03670 -0.00917 0.02755 -2.80306 D68 0.03480 -0.00014 -0.00204 -0.01566 -0.01733 0.01748 D69 2.43181 0.00609 -0.03714 -0.00968 -0.04018 2.39162 D70 0.44265 0.00585 -0.03470 -0.02228 -0.05080 0.39185 D71 -1.72941 0.00819 -0.02391 -0.01110 -0.02610 -1.75551 D72 -1.69242 -0.00353 0.03563 0.02465 0.05787 -1.63455 D73 2.60161 -0.00378 0.03807 0.01205 0.04724 2.64886 D74 0.42956 -0.00144 0.04886 0.02322 0.07194 0.50150 D75 0.52112 -0.00042 -0.06071 0.01924 -0.04270 0.47842 D76 -1.46804 -0.00066 -0.05827 0.00664 -0.05332 -1.52135 D77 2.64309 0.00168 -0.04748 0.01781 -0.02862 2.61447 D78 -0.42842 0.00286 0.02600 0.01282 0.04709 -0.38133 D79 -1.79655 -0.00007 0.02927 0.01792 0.05184 -1.74471 D80 1.61643 0.00331 0.06404 0.02880 0.09585 1.71228 D81 -2.26380 0.00181 -0.03857 0.01576 -0.01444 -2.27824 D82 2.65126 -0.00112 -0.03530 0.02086 -0.00969 2.64156 D83 -0.21895 0.00226 -0.00054 0.03174 0.03432 -0.18463 D84 1.80619 0.00063 0.03703 0.01621 0.05701 1.86320 D85 0.43805 -0.00230 0.04030 0.02131 0.06176 0.49981 D86 -2.43215 0.00109 0.07506 0.03219 0.10577 -2.32638 D87 1.81960 -0.00526 0.01435 0.00782 0.01442 1.83402 D88 -2.34908 -0.00347 0.02735 0.00606 0.02769 -2.32139 D89 -0.36545 -0.00334 0.02459 0.02059 0.03986 -0.32559 D90 -0.40347 0.00054 -0.04256 -0.01781 -0.06064 -0.46411 D91 1.71104 0.00233 -0.02956 -0.01957 -0.04738 1.66367 D92 -2.58851 0.00246 -0.03231 -0.00504 -0.03521 -2.62372 D93 -2.63534 -0.00133 0.04250 -0.01155 0.03027 -2.60507 D94 -0.52083 0.00046 0.05550 -0.01331 0.04354 -0.47729 D95 1.46280 0.00059 0.05274 0.00122 0.05570 1.51850 D96 -0.03586 0.00045 -0.00385 -0.00253 -0.00645 -0.04231 D97 -2.13939 -0.00192 -0.01144 -0.01639 -0.02903 -2.16842 D98 2.14287 -0.00099 -0.01206 -0.00854 -0.02210 2.12077 D99 2.08378 0.00218 0.00255 0.00885 0.01256 2.09634 D100 -0.01975 -0.00020 -0.00504 -0.00502 -0.01002 -0.02977 D101 -2.02067 0.00073 -0.00566 0.00283 -0.00309 -2.02376 D102 -2.20146 0.00163 0.00324 0.00193 0.00667 -2.19479 D103 1.97819 -0.00074 -0.00435 -0.01193 -0.01591 1.96228 D104 -0.02273 0.00019 -0.00497 -0.00408 -0.00898 -0.03171 Item Value Threshold Converged? Maximum Force 0.029110 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.224424 0.001800 NO RMS Displacement 0.040393 0.001200 NO Predicted change in Energy=-1.665125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397473 -1.659172 1.125857 2 6 0 -0.322102 -0.450362 0.716888 3 6 0 -0.326782 -0.421809 -0.726568 4 6 0 0.379490 -1.640367 -1.181859 5 8 0 0.846532 -2.318387 -0.047403 6 1 0 -1.522489 -0.428850 1.864156 7 1 0 -1.515896 -0.465731 -1.856251 8 8 0 0.605674 -2.143339 -2.267793 9 8 0 0.675991 -2.204911 2.177821 10 6 0 -0.139592 1.034981 0.791555 11 6 0 -1.425733 0.745289 1.486572 12 6 0 -1.433956 0.745178 -1.422908 13 6 0 -0.131271 1.062819 -0.756094 14 1 0 -1.445991 1.292967 -2.412613 15 1 0 0.660749 1.576709 -1.317832 16 1 0 0.653389 1.552940 1.353143 17 1 0 -1.423927 1.331130 2.455134 18 6 0 -2.733206 1.080594 0.788917 19 1 0 -3.054773 2.108727 1.117436 20 1 0 -3.529001 0.377525 1.156578 21 6 0 -2.739993 1.050679 -0.723198 22 1 0 -3.095463 2.056583 -1.086868 23 1 0 -3.514666 0.310026 -1.060850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465014 0.000000 3 C 2.342454 1.443746 0.000000 4 C 2.307863 2.348102 1.480201 0.000000 5 O 1.418717 2.332244 2.331296 1.401724 0.000000 6 H 2.396879 1.660607 2.853352 3.789921 3.582829 7 H 3.738750 2.836622 1.640764 2.329605 3.505044 8 O 3.434331 3.554611 2.491689 1.217946 2.240265 9 O 1.217387 2.491778 3.552531 3.419659 2.234632 10 C 2.767427 1.498375 2.112338 3.364713 3.594630 11 C 3.039017 1.799999 2.732728 4.008829 4.111250 12 C 3.953635 2.691517 1.752878 3.006246 4.059319 13 C 3.351201 2.120333 1.497737 2.783768 3.590389 14 H 4.963291 3.754477 2.652514 3.667640 4.887919 15 H 4.063478 3.035638 2.306271 3.232209 4.101253 16 H 3.230296 2.317244 3.030769 4.086375 4.121408 17 H 3.745181 2.721990 3.794700 5.030887 4.973595 18 C 4.173847 2.856998 3.216331 4.580007 5.006698 19 H 5.110297 3.765218 4.152818 5.580020 6.014680 20 H 4.423378 3.341096 3.799918 4.981613 5.278522 21 C 4.539382 3.189541 2.826980 4.145271 4.966937 22 H 5.559099 4.150884 3.733341 5.074619 5.979981 23 H 4.895330 3.732426 3.287846 4.356963 5.191886 6 7 8 9 10 6 H 0.000000 7 H 3.720596 0.000000 8 O 4.953943 2.735835 0.000000 9 O 2.843606 4.909466 4.446596 0.000000 10 C 2.281595 3.340243 4.474008 3.617155 0.000000 11 C 1.237147 3.556567 5.154226 3.687648 1.490345 12 C 3.491557 1.288720 3.635581 5.110787 2.581320 13 C 3.320584 2.337518 3.620465 4.465153 1.547922 14 H 4.610993 1.845926 4.004809 6.148987 3.469860 15 H 4.349005 3.033025 3.839820 5.149803 2.320243 16 H 2.987151 4.368184 5.174546 3.847343 1.101127 17 H 1.859166 4.671746 6.204615 4.121911 2.122431 18 C 2.213684 3.296950 5.557458 4.934189 2.594016 19 H 3.056924 4.223599 6.552764 5.800905 3.123686 20 H 2.275301 3.720325 5.930987 5.039233 3.471827 21 C 3.219585 2.254267 4.876577 5.539289 3.009453 22 H 4.166553 3.073931 5.721219 6.560670 3.648194 23 H 3.615296 2.286820 4.944988 5.863062 3.917663 11 12 13 14 15 11 C 0.000000 12 C 2.909492 0.000000 13 C 2.608833 1.497506 0.000000 14 H 3.937513 1.131253 2.127324 0.000000 15 H 3.592959 2.256164 1.098603 2.391110 0.000000 16 H 2.234469 3.565943 2.303213 4.319247 2.671091 17 H 1.131956 3.922072 3.472022 4.867946 4.317575 18 C 1.519420 2.587030 3.026126 3.457140 4.025351 19 H 2.156154 3.307516 3.626418 3.964201 4.474224 20 H 2.160528 3.343371 3.958852 4.232741 5.011462 21 C 2.589137 1.512831 2.608957 2.141791 3.492183 22 H 3.336178 2.143201 3.143789 2.249771 3.793779 23 H 3.323019 2.156338 3.479501 2.659484 4.370883 16 17 18 19 20 16 H 0.000000 17 H 2.361954 0.000000 18 C 3.465615 2.133836 0.000000 19 H 3.756984 2.248055 1.126227 0.000000 20 H 4.348864 2.650838 1.123731 1.795407 0.000000 21 C 4.009800 3.451445 1.512426 2.146273 2.146912 22 H 4.501244 3.983226 2.145309 2.205295 2.835532 23 H 4.974422 4.216157 2.150835 2.862124 2.218502 21 22 23 21 C 0.000000 22 H 1.127146 0.000000 23 H 1.123696 1.796349 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 -1.569455 1.167411 -0.136976 2 6 0 -0.195000 0.725668 0.112026 3 6 0 -0.206059 -0.717851 0.135109 4 6 0 -1.600565 -1.140214 -0.125576 5 8 0 -2.390591 0.013625 -0.222249 6 1 0 0.634695 1.847820 -0.787972 7 1 0 0.510461 -1.870701 -0.786650 8 8 0 -2.155647 -2.213597 -0.277645 9 8 0 -2.138211 2.232949 -0.289212 10 6 0 0.810544 0.781580 1.221478 11 6 0 1.449835 1.454584 0.055501 12 6 0 1.383153 -1.454127 0.065215 13 6 0 0.787864 -0.765824 1.254498 14 1 0 1.780719 -2.452036 0.419972 15 1 0 0.644538 -1.319032 2.192766 16 1 0 0.697456 1.351295 2.156955 17 1 0 1.915566 2.414019 0.434848 18 6 0 2.541180 0.725485 -0.710017 19 1 0 3.536976 1.031821 -0.282305 20 1 0 2.539136 1.087461 -1.773850 21 6 0 2.485593 -0.785830 -0.726404 22 1 0 3.469630 -1.171815 -0.335067 23 1 0 2.423870 -1.127943 -1.794975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3302077 0.8018656 0.5821856 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 467.6426245970 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) = 0.195760533626 A.U. after 16 cycles Convg = 0.3944D-08 -V/T = 1.0042 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 -0.009360745 -0.001460272 0.004842438 2 6 0.090026979 -0.062278705 -0.056472852 3 6 0.083649623 -0.062252374 0.044111808 4 6 -0.010094163 0.001616201 -0.004466160 5 8 -0.000621142 -0.004391974 0.000505764 6 1 -0.010652887 0.036113828 0.000236856 7 1 -0.010010189 0.041780223 0.008867265 8 8 0.002713708 -0.000880799 -0.001995174 9 8 0.002320316 -0.000269647 0.001714488 10 6 0.001087742 0.002553315 0.005298693 11 6 -0.077443260 0.032784996 0.051528489 12 6 -0.066259353 0.018745685 -0.053450798 13 6 -0.005132224 0.001761520 -0.001492911 14 1 0.000093551 -0.003833198 -0.000975264 15 1 -0.001900708 0.002859390 0.003976451 16 1 -0.000607355 0.000369855 -0.004240157 17 1 0.000273459 -0.005155098 0.001511898 18 6 0.004416824 0.001676644 0.000176977 19 1 0.001297226 -0.000391885 0.000079417 20 1 0.001107023 -0.000424285 0.001465963 21 6 0.003224339 0.002203334 0.000021905 22 1 0.000747224 -0.000482106 -0.000095072 23 1 0.001124012 -0.000644647 -0.001150026 ------------------------------------------------------------------- Cartesian Forces: Max 0.090026979 RMS 0.026687275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044802684 RMS 0.007539927 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.04D-02 DEPred=-1.67D-02 R= 1.23D+00 SS= 1.41D+00 RLast= 7.71D-01 DXNew= 5.0454D+00 2.3131D+00 Trust test= 1.23D+00 RLast= 7.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00886 0.00930 0.01152 0.01758 Eigenvalues --- 0.02021 0.02177 0.02853 0.03181 0.03310 Eigenvalues --- 0.03645 0.03902 0.04159 0.04901 0.05083 Eigenvalues --- 0.05186 0.05467 0.05600 0.06140 0.06510 Eigenvalues --- 0.07489 0.07824 0.08554 0.08787 0.09305 Eigenvalues --- 0.09535 0.09677 0.09715 0.10737 0.12605 Eigenvalues --- 0.12728 0.14862 0.15920 0.17433 0.19025 Eigenvalues --- 0.23070 0.24984 0.25119 0.25769 0.27689 Eigenvalues --- 0.29378 0.30812 0.30995 0.31012 0.31012 Eigenvalues --- 0.31399 0.31601 0.32064 0.32555 0.33536 Eigenvalues --- 0.33599 0.33689 0.35033 0.37933 0.40041 Eigenvalues --- 0.42970 0.45268 0.54709 0.78209 0.96944 Eigenvalues --- 0.995001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.32636966D-02 EMin= 7.88651364D-03 Quartic linear search produced a step of 1.05575. Iteration 1 RMS(Cart)= 0.05339315 RMS(Int)= 0.01020455 Iteration 2 RMS(Cart)= 0.00614897 RMS(Int)= 0.00675940 Iteration 3 RMS(Cart)= 0.00011121 RMS(Int)= 0.00675874 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00675874 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00675874 Iteration 1 RMS(Cart)= 0.00059163 RMS(Int)= 0.00057145 Iteration 2 RMS(Cart)= 0.00032399 RMS(Int)= 0.00063820 Iteration 3 RMS(Cart)= 0.00017755 RMS(Int)= 0.00072126 Iteration 4 RMS(Cart)= 0.00009741 RMS(Int)= 0.00077644 Iteration 5 RMS(Cart)= 0.00005353 RMS(Int)= 0.00080902 Iteration 6 RMS(Cart)= 0.00002948 RMS(Int)= 0.00082752 Iteration 7 RMS(Cart)= 0.00001627 RMS(Int)= 0.00083788 Iteration 8 RMS(Cart)= 0.00000901 RMS(Int)= 0.00084364 Iteration 9 RMS(Cart)= 0.00000501 RMS(Int)= 0.00084683 Iteration 10 RMS(Cart)= 0.00000279 RMS(Int)= 0.00084859 Iteration 11 RMS(Cart)= 0.00000157 RMS(Int)= 0.00084957 Iteration 12 RMS(Cart)= 0.00000088 RMS(Int)= 0.00085012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76847 0.00123 -0.00865 0.00129 -0.00116 2.76731 R2 2.68099 -0.00037 0.00057 0.00930 -0.00608 2.67491 R3 2.30053 0.00213 -0.00325 0.00332 0.00007 2.30060 R4 2.72828 -0.00333 -0.02920 -0.00135 0.00368 2.73197 R5 3.13809 0.02574 0.23067 0.03013 0.25967 3.39776 R6 2.83152 0.01228 -0.01612 0.00647 -0.01343 2.81809 R7 3.40151 0.04480 0.00000 0.00000 0.00000 3.40150 R8 2.79717 0.00026 -0.00607 -0.00487 -0.00555 2.79162 R9 3.10059 0.02118 0.20084 0.02188 0.22372 3.32432 R10 3.31246 0.03663 0.00000 0.00000 0.00000 3.31246 R11 2.83031 0.00905 -0.03232 0.01486 -0.02008 2.81024 R12 2.64887 0.00080 0.00590 0.01427 0.00381 2.65268 R13 2.30158 0.00265 -0.00423 0.00382 -0.00042 2.30117 R14 4.31159 0.00021 0.17905 -0.03228 0.14943 4.46102 R15 2.33787 -0.01559 -0.02195 -0.08079 -0.09422 2.24365 R16 2.43533 -0.02051 -0.02097 -0.09590 -0.10849 2.32684 R17 2.81634 0.02896 0.03622 -0.00629 0.04626 2.86261 R18 2.92515 0.00408 0.01693 0.00355 0.00905 2.93420 R19 2.08083 -0.00243 -0.00229 -0.00515 -0.00744 2.07339 R20 2.13909 -0.00137 0.01051 -0.00405 0.00646 2.14554 R21 2.87129 -0.00366 0.03432 -0.02023 0.01238 2.88367 R22 2.82988 0.02698 0.02088 -0.00743 0.02883 2.85871 R23 2.13776 -0.00100 0.01061 -0.00329 0.00732 2.14508 R24 2.85884 -0.00155 0.02703 -0.01332 0.01262 2.87145 R25 2.07606 -0.00207 -0.00162 -0.00173 -0.00336 2.07270 R26 2.12826 -0.00070 -0.00274 -0.00176 -0.00450 2.12376 R27 2.12354 -0.00004 0.00442 -0.00112 0.00330 2.12684 R28 2.85807 0.00657 -0.00738 0.01316 0.00274 2.86082 R29 2.13000 -0.00064 -0.00276 -0.00163 -0.00440 2.12560 R30 2.12348 0.00000 0.00474 -0.00103 0.00370 2.12718 A1 1.88389 0.00102 -0.01283 -0.00795 -0.00376 1.88013 A2 2.37964 0.00000 0.01811 0.00038 0.00999 2.38963 A3 2.01961 -0.00102 -0.00526 0.00757 -0.00622 2.01339 A4 1.87236 0.00031 0.01413 0.00442 0.00355 1.87591 A5 1.74455 0.00957 -0.04735 -0.00977 -0.05651 1.68803 A6 2.41014 0.00769 0.12152 0.04688 0.15631 2.56645 A7 2.32971 -0.00785 -0.07479 -0.01377 -0.08874 2.24097 A8 1.60141 0.00110 0.00370 0.00686 0.00245 1.60387 A9 1.86471 -0.00054 0.00287 0.00712 -0.00237 1.86233 A10 2.33255 -0.00417 -0.08120 -0.00404 -0.08415 2.24840 A11 1.60970 0.00124 0.01312 -0.00540 -0.00010 1.60960 A12 1.68302 0.00872 -0.04472 -0.00235 -0.04730 1.63572 A13 2.41536 0.00609 0.12127 0.04571 0.15535 2.57072 A14 1.67857 -0.01259 0.00926 -0.03423 -0.02566 1.65291 A15 1.88414 0.00168 -0.00818 -0.00797 -0.00041 1.88373 A16 2.35016 0.00042 0.01929 0.00556 0.01699 2.36716 A17 2.04876 -0.00211 -0.01115 0.00244 -0.01660 2.03217 A18 1.91674 -0.00254 0.00417 0.00577 0.00423 1.92097 A19 1.31285 0.01564 -0.07829 0.00671 -0.07676 1.23608 A20 1.26322 0.01417 -0.06154 0.01276 -0.05540 1.20782 A21 1.29266 0.00888 -0.00522 -0.00007 -0.00878 1.28388 A22 1.53945 -0.00223 -0.00953 -0.00358 -0.00460 1.53485 A23 2.18883 -0.00292 0.02963 0.00148 0.02615 2.21497 A24 2.07696 -0.00095 -0.03177 -0.00164 -0.03672 2.04024 A25 2.09269 0.00099 0.04693 0.00991 0.05114 2.14383 A26 2.06508 -0.00096 -0.01878 -0.00280 -0.02573 2.03934 A27 2.06584 -0.00173 0.00346 0.00776 0.01381 2.07965 A28 2.09162 0.00128 0.00693 -0.00411 0.00263 2.09424 A29 1.80304 0.00225 0.02704 -0.03874 -0.00457 1.79847 A30 1.85697 0.00548 -0.05079 0.00757 -0.05103 1.80594 A31 1.87240 0.00442 -0.06336 0.00734 -0.05896 1.81344 A32 2.07782 -0.00284 -0.01025 -0.01715 -0.02599 2.05183 A33 1.85463 0.00075 -0.01379 0.00892 -0.00983 1.84480 A34 1.98706 -0.00612 0.09874 0.03086 0.12855 2.11561 A35 1.73162 0.00071 0.03978 -0.02737 0.01859 1.75021 A36 1.86542 0.00566 -0.05670 0.00692 -0.05394 1.81148 A37 1.87141 0.00374 -0.05592 0.00621 -0.05351 1.81790 A38 2.09695 -0.00370 -0.00867 -0.02349 -0.02981 2.06714 A39 1.87305 0.00081 -0.01072 0.00432 -0.01141 1.86165 A40 1.53255 -0.00014 -0.00720 0.00213 0.00231 1.53486 A41 1.25030 0.00677 0.00303 -0.00190 -0.00233 1.24797 A42 2.17470 -0.00338 0.04299 0.00727 0.04531 2.22002 A43 2.02274 -0.00014 -0.00428 0.01043 0.00089 2.02363 A44 2.12177 0.00250 -0.00397 -0.01105 -0.01497 2.10680 A45 2.09287 -0.00347 -0.00444 -0.00011 -0.00196 2.09092 A46 1.88938 -0.00207 0.01544 -0.01138 0.00500 1.89438 A47 1.89768 -0.00231 0.00540 -0.01657 -0.01014 1.88753 A48 2.04717 0.00418 -0.00681 0.00566 -0.00506 2.04211 A49 1.84785 0.00092 0.00047 0.00048 0.00041 1.84826 A50 1.88432 0.00097 0.00533 0.00890 0.01612 1.90044 A51 1.88763 -0.00191 -0.01885 0.01264 -0.00592 1.88171 A52 2.05166 0.00475 -0.00720 0.00180 -0.00847 2.04319 A53 1.87890 -0.00142 0.02071 -0.00840 0.01329 1.89219 A54 1.89978 -0.00297 0.00321 -0.01238 -0.00867 1.89110 A55 1.88215 0.00010 0.00170 0.00789 0.01074 1.89289 A56 1.89289 -0.00163 -0.01760 0.01172 -0.00542 1.88747 A57 1.84820 0.00092 0.00064 -0.00088 -0.00067 1.84752 D1 0.02839 0.00120 0.00262 -0.00289 0.00070 0.02909 D2 2.50393 -0.00144 -0.12311 -0.02417 -0.13868 2.36525 D3 -1.94798 -0.00737 -0.10393 -0.05884 -0.17557 -2.12356 D4 -3.10186 0.00222 -0.00030 -0.00234 -0.00108 -3.10295 D5 -0.62633 -0.00042 -0.12603 -0.02363 -0.14047 -0.76679 D6 1.20495 -0.00636 -0.10684 -0.05829 -0.17736 1.02759 D7 -0.06487 -0.00121 -0.00006 0.01318 0.01177 -0.05310 D8 3.06803 -0.00198 0.00240 0.01273 0.01324 3.08127 D9 0.01609 -0.00064 -0.00388 -0.00769 -0.01204 0.00405 D10 2.05408 0.00929 -0.15601 -0.00609 -0.14460 1.90948 D11 -2.47134 -0.00803 -0.14687 -0.06015 -0.19454 -2.66587 D12 -2.13052 -0.00952 0.14785 0.01655 0.14560 -1.98491 D13 -0.09252 0.00041 -0.00427 0.01815 0.01304 -0.07948 D14 1.66525 -0.01691 0.00486 -0.03591 -0.03690 1.62835 D15 2.49650 0.00886 0.13877 0.05147 0.17712 2.67362 D16 -1.74870 0.01879 -0.01336 0.05307 0.04456 -1.70414 D17 0.00907 0.00148 -0.00422 -0.00099 -0.00538 0.00369 D18 2.73306 0.00446 0.05654 0.02864 0.07368 2.80674 D19 -1.35807 0.01030 -0.06850 0.01097 -0.04772 -1.40580 D20 -2.12431 0.00338 0.07752 0.04538 0.12984 -1.99448 D21 2.06152 0.00541 0.09307 0.04709 0.15373 2.21526 D22 -0.13852 0.00703 0.07828 0.05485 0.14129 0.00278 D23 2.08857 -0.00348 -0.01125 -0.00079 -0.01866 2.06992 D24 -0.00878 -0.00144 0.00431 0.00092 0.00524 -0.00354 D25 -2.20882 0.00017 -0.01049 0.00869 -0.00720 -2.21602 D26 -0.05551 -0.00018 0.00412 0.01602 0.01942 -0.03609 D27 3.06887 -0.00071 0.00041 0.01852 0.01813 3.08700 D28 -2.48929 -0.00022 0.13148 0.01841 0.14085 -2.34844 D29 0.63508 -0.00075 0.12777 0.02091 0.13956 0.77464 D30 1.92897 0.00625 0.11351 0.05416 0.17884 2.10781 D31 -1.22983 0.00572 0.10981 0.05666 0.17754 -1.05229 D32 1.41229 -0.00995 0.07810 -0.02878 0.03979 1.45208 D33 -2.76449 -0.00344 -0.04646 -0.02335 -0.06014 -2.82463 D34 -0.31641 0.00176 0.07067 0.01351 0.08125 -0.23517 D35 -0.00878 -0.00145 0.00423 0.00095 0.00524 -0.00355 D36 -2.07248 0.00014 0.00664 -0.00985 0.00469 -2.06779 D37 2.21817 0.00006 0.01313 -0.00818 0.01053 2.22870 D38 -2.08070 -0.00622 -0.08000 -0.03393 -0.12813 -2.20883 D39 2.13879 -0.00462 -0.07759 -0.04474 -0.12868 2.01011 D40 0.14626 -0.00471 -0.07110 -0.04306 -0.12284 0.02342 D41 2.33595 -0.00749 -0.07451 -0.00967 -0.08364 2.25231 D42 0.27225 -0.00589 -0.07210 -0.02047 -0.08419 0.18806 D43 -1.72028 -0.00597 -0.06561 -0.01880 -0.07835 -1.79863 D44 0.07482 0.00084 -0.00239 -0.01807 -0.01915 0.05567 D45 -3.05297 0.00124 0.00031 -0.02013 -0.01849 -3.07146 D46 -2.34136 0.00277 0.06997 0.00541 0.06751 -2.27385 D47 1.99249 -0.00101 0.09243 0.00864 0.09793 2.09043 D48 0.34510 -0.00470 -0.06962 -0.00577 -0.07490 0.27020 D49 2.32709 -0.00225 -0.08068 -0.00233 -0.07395 2.25315 D50 -2.01233 0.00056 -0.09211 -0.00628 -0.09508 -2.10742 D51 2.33818 -0.00306 0.01818 -0.02921 -0.02193 2.31625 D52 -1.84101 -0.00036 -0.06526 -0.02304 -0.09548 -1.93650 D53 -2.56629 0.00000 0.01085 -0.03245 -0.02237 -2.58866 D54 -0.46230 0.00269 -0.07259 -0.02628 -0.09593 -0.55822 D55 0.20802 -0.00381 -0.01305 -0.03088 -0.04778 0.16025 D56 2.31202 -0.00112 -0.09650 -0.02470 -0.12133 2.19068 D57 0.00846 0.00135 -0.00414 -0.00094 -0.00502 0.00344 D58 1.20130 0.00901 -0.00359 -0.00438 -0.00664 1.19466 D59 -2.26135 0.00456 -0.05097 -0.00662 -0.05688 -2.31823 D60 -0.63073 -0.01009 -0.07162 -0.02576 -0.09530 -0.72603 D61 0.56210 -0.00243 -0.07107 -0.02920 -0.09691 0.46519 D62 -2.90055 -0.00688 -0.11845 -0.03143 -0.14715 -3.04770 D63 -1.22715 -0.00783 0.00347 0.00060 0.00202 -1.22513 D64 -0.03431 -0.00018 0.00402 -0.00285 0.00040 -0.03391 D65 2.78622 -0.00463 -0.04336 -0.00508 -0.04984 2.73638 D66 2.28729 -0.00330 0.02853 -0.00356 0.02530 2.31259 D67 -2.80306 0.00435 0.02908 -0.00701 0.02369 -2.77937 D68 0.01748 -0.00010 -0.01829 -0.00924 -0.02655 -0.00908 D69 2.39162 0.00540 -0.04242 -0.00807 -0.04615 2.34548 D70 0.39185 0.00660 -0.05363 0.00590 -0.04397 0.34788 D71 -1.75551 0.00801 -0.02756 -0.00146 -0.02410 -1.77961 D72 -1.63455 -0.00427 0.06109 0.02301 0.08236 -1.55219 D73 2.64886 -0.00307 0.04988 0.03698 0.08453 2.73339 D74 0.50150 -0.00166 0.07595 0.02962 0.10441 0.60591 D75 0.47842 0.00030 -0.04508 0.02853 -0.01729 0.46113 D76 -1.52135 0.00150 -0.05629 0.04250 -0.01511 -1.53647 D77 2.61447 0.00291 -0.03021 0.03514 0.00476 2.61923 D78 -0.38133 0.00288 0.04972 0.00383 0.06481 -0.31652 D79 -1.74471 -0.00085 0.05473 0.00696 0.06376 -1.68096 D80 1.71228 0.00236 0.10119 0.01134 0.11607 1.82835 D81 -2.27824 0.00281 -0.01524 0.01822 0.01399 -2.26425 D82 2.64156 -0.00092 -0.01023 0.02135 0.01294 2.65450 D83 -0.18463 0.00229 0.03623 0.02573 0.06525 -0.11938 D84 1.86320 0.00112 0.06019 0.02419 0.09230 1.95550 D85 0.49981 -0.00261 0.06520 0.02731 0.09125 0.59106 D86 -2.32638 0.00061 0.11166 0.03170 0.14357 -2.18282 D87 1.83402 -0.00559 0.01523 0.00710 0.01857 1.85259 D88 -2.32139 -0.00329 0.02924 0.01201 0.03773 -2.28366 D89 -0.32559 -0.00444 0.04208 0.00039 0.03938 -0.28621 D90 -0.46411 0.00095 -0.06403 -0.02412 -0.08686 -0.55097 D91 1.66367 0.00325 -0.05002 -0.01922 -0.06771 1.59596 D92 -2.62372 0.00210 -0.03717 -0.03084 -0.06605 -2.68977 D93 -2.60507 -0.00215 0.03195 -0.01905 0.01376 -2.59131 D94 -0.47729 0.00015 0.04596 -0.01414 0.03292 -0.44437 D95 1.51850 -0.00100 0.05881 -0.02576 0.03458 1.55308 D96 -0.04231 0.00041 -0.00681 -0.00268 -0.00943 -0.05174 D97 -2.16842 -0.00111 -0.03064 0.00079 -0.02989 -2.19831 D98 2.12077 -0.00142 -0.02333 -0.00811 -0.03184 2.08893 D99 2.09634 0.00144 0.01326 -0.00652 0.00693 2.10327 D100 -0.02977 -0.00009 -0.01057 -0.00304 -0.01354 -0.04331 D101 -2.02376 -0.00040 -0.00326 -0.01195 -0.01548 -2.03924 D102 -2.19479 0.00205 0.00704 0.00488 0.01254 -2.18225 D103 1.96228 0.00052 -0.01680 0.00836 -0.00792 1.95436 D104 -0.03171 0.00021 -0.00948 -0.00055 -0.00987 -0.04158 Item Value Threshold Converged? Maximum Force 0.032273 0.000450 NO RMS Force 0.004226 0.000300 NO Maximum Displacement 0.290585 0.001800 NO RMS Displacement 0.052746 0.001200 NO Predicted change in Energy=-1.777880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380388 -1.679388 1.127107 2 6 0 -0.192529 -0.395662 0.716890 3 6 0 -0.204183 -0.367320 -0.728479 4 6 0 0.363932 -1.653008 -1.182970 5 8 0 0.739465 -2.385549 -0.045940 6 1 0 -1.592608 -0.420192 1.844742 7 1 0 -1.579026 -0.457048 -1.822267 8 8 0 0.550889 -2.189869 -2.259855 9 8 0 0.603545 -2.259588 2.173862 10 6 0 -0.114445 1.091523 0.794739 11 6 0 -1.406366 0.693702 1.478390 12 6 0 -1.414371 0.695209 -1.420620 13 6 0 -0.121716 1.117216 -0.757741 14 1 0 -1.416263 1.255969 -2.407562 15 1 0 0.599818 1.730480 -1.311207 16 1 0 0.623362 1.684453 1.349627 17 1 0 -1.394744 1.283892 2.448241 18 6 0 -2.714745 1.063561 0.785615 19 1 0 -3.022764 2.088845 1.127594 20 1 0 -3.515657 0.362829 1.151962 21 6 0 -2.725140 1.028078 -0.727813 22 1 0 -3.083050 2.025533 -1.104910 23 1 0 -3.499335 0.279552 -1.055584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464399 0.000000 3 C 2.346582 1.445694 0.000000 4 C 2.310286 2.345216 1.477264 0.000000 5 O 1.415499 2.325978 2.330146 1.403738 0.000000 6 H 2.448119 1.798019 2.924378 3.809845 3.588296 7 H 3.745961 2.893694 1.759152 2.369411 3.499979 8 O 3.429456 3.554274 2.497385 1.217725 2.230532 9 O 1.217426 2.496141 3.557623 3.419601 2.227523 10 C 2.834304 1.491267 2.111036 3.416523 3.677762 11 C 2.991228 1.799998 2.727871 3.965329 4.050920 12 C 3.918008 2.692925 1.752878 2.955158 4.002477 13 C 3.409656 2.113848 1.487113 2.844435 3.676637 14 H 4.933372 3.740001 2.631259 3.623653 4.846140 15 H 4.197705 3.043266 2.320938 3.394123 4.308375 16 H 3.379938 2.322264 3.035313 4.197618 4.304185 17 H 3.698313 2.695143 3.772994 4.990392 4.923473 18 C 4.149727 2.914726 3.262333 4.553386 4.951707 19 H 5.077502 3.788362 4.173985 5.550665 5.962529 20 H 4.398913 3.436245 3.877504 4.956482 5.205248 21 C 4.518341 3.244738 2.881382 4.115550 4.911343 22 H 5.541096 4.187631 3.762355 5.041769 5.932173 23 H 4.863521 3.812158 3.373939 4.321556 5.107795 6 7 8 9 10 6 H 0.000000 7 H 3.667220 0.000000 8 O 4.957222 2.780412 0.000000 9 O 2.883536 4.897123 4.434577 0.000000 10 C 2.360669 3.375173 4.532191 3.694243 0.000000 11 C 1.187291 3.499767 5.110802 3.639415 1.514827 12 C 3.455210 1.231311 3.590298 5.071795 2.598979 13 C 3.361557 2.394843 3.693989 4.530243 1.552710 14 H 4.574134 1.817550 3.970554 6.117859 3.460709 15 H 4.403651 3.129508 4.033790 5.297769 2.313752 16 H 3.095996 4.415591 5.295657 4.029295 1.097189 17 H 1.818589 4.615416 6.165928 4.077339 2.100057 18 C 2.140670 3.225392 5.524858 4.897100 2.600466 19 H 2.975721 4.155434 6.523282 5.757922 3.092534 20 H 2.188878 3.642633 5.890124 4.988905 3.496691 21 C 3.161986 2.171867 4.840941 5.505325 3.022900 22 H 4.111379 2.989966 5.684103 6.534798 3.646047 23 H 3.540783 2.194987 4.894142 5.806046 3.942141 11 12 13 14 15 11 C 0.000000 12 C 2.899021 0.000000 13 C 2.613421 1.512764 0.000000 14 H 3.926431 1.135126 2.101669 0.000000 15 H 3.589086 2.267314 1.096827 2.343445 0.000000 16 H 2.262292 3.578438 2.306057 4.296526 2.661336 17 H 1.135373 3.913440 3.453506 4.855930 4.279155 18 C 1.525971 2.587301 3.018050 3.452456 3.978413 19 H 2.163845 3.320022 3.593694 3.971380 4.381698 20 H 2.159894 3.338271 3.966724 4.227927 4.987465 21 C 2.591969 1.519506 2.605122 2.141647 3.448053 22 H 3.355366 2.157295 3.116900 2.251069 3.700423 23 H 3.312561 2.157104 3.492664 2.668412 4.355868 16 17 18 19 20 16 H 0.000000 17 H 2.332413 0.000000 18 C 3.441884 2.134308 0.000000 19 H 3.675195 2.245552 1.123848 0.000000 20 H 4.349395 2.650843 1.125476 1.795180 0.000000 21 C 3.994878 3.452927 1.513879 2.157856 2.145000 22 H 4.458539 4.003159 2.152933 2.234215 2.836407 23 H 4.975481 4.208894 2.149480 2.875227 2.209177 21 22 23 21 C 0.000000 22 H 1.124819 0.000000 23 H 1.125656 1.795599 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 -1.571605 1.166209 -0.113239 2 6 0 -0.225473 0.726717 0.259912 3 6 0 -0.229101 -0.718897 0.274710 4 6 0 -1.593400 -1.143936 -0.099910 5 8 0 -2.371808 0.010412 -0.278912 6 1 0 0.669115 1.830042 -0.842476 7 1 0 0.548489 -1.835193 -0.840571 8 8 0 -2.151416 -2.209168 -0.291620 9 8 0 -2.137699 2.225336 -0.313023 10 6 0 0.876193 0.783533 1.263396 11 6 0 1.403568 1.450294 0.009598 12 6 0 1.343775 -1.448103 0.016056 13 6 0 0.865299 -0.769046 1.280333 14 1 0 1.755891 -2.443255 0.374307 15 1 0 0.869109 -1.318920 2.229361 16 1 0 0.879216 1.342309 2.207633 17 1 0 1.874434 2.411206 0.389075 18 6 0 2.503348 0.729154 -0.764370 19 1 0 3.498886 1.050200 -0.353434 20 1 0 2.478011 1.091880 -1.829492 21 6 0 2.448043 -0.783517 -0.788814 22 1 0 3.437330 -1.181813 -0.431198 23 1 0 2.353013 -1.113535 -1.860802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3099494 0.8016090 0.5877009 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 467.2021182578 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) = 0.175758017186 A.U. after 16 cycles Convg = 0.3562D-08 -V/T = 1.0037 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 -0.006612573 0.003013412 0.005610492 2 6 0.085596171 -0.059335080 -0.058778900 3 6 0.083596758 -0.064587926 0.052108122 4 6 -0.006788766 0.004967099 -0.005408367 5 8 -0.000656088 -0.003803998 0.000258800 6 1 0.002880629 0.020574092 -0.001395071 7 1 0.001295424 0.031469576 0.007207601 8 8 0.001450458 -0.000114477 -0.003407256 9 8 0.001261808 0.000155359 0.003120851 10 6 -0.012310542 -0.006968283 0.007011408 11 6 -0.076168368 0.049660635 0.043096087 12 6 -0.074062162 0.031829633 -0.048136332 13 6 -0.008388156 -0.000448675 -0.002837263 14 1 -0.000758459 -0.004718461 -0.001502503 15 1 -0.001285489 0.000654831 0.002295402 16 1 -0.000588965 0.000198185 -0.002343081 17 1 -0.000622649 -0.005894238 0.002353107 18 6 0.004600902 0.000375747 -0.001986596 19 1 0.001441208 0.000425540 -0.000888702 20 1 0.000866191 0.000667281 0.001176490 21 6 0.002904796 0.001187404 0.002922421 22 1 0.001291945 0.000178072 0.000328315 23 1 0.001055928 0.000514276 -0.000805023 ------------------------------------------------------------------- Cartesian Forces: Max 0.085596171 RMS 0.026724552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046104172 RMS 0.007124016 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.00D-02 DEPred=-1.78D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 9.95D-01 DXNew= 5.0454D+00 2.9855D+00 Trust test= 1.13D+00 RLast= 9.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00794 0.00879 0.00926 0.01116 0.01616 Eigenvalues --- 0.01910 0.02180 0.02574 0.02911 0.03091 Eigenvalues --- 0.03362 0.03843 0.04193 0.04997 0.05103 Eigenvalues --- 0.05341 0.05430 0.05701 0.06018 0.06476 Eigenvalues --- 0.07383 0.07613 0.08315 0.08861 0.09244 Eigenvalues --- 0.09377 0.09532 0.09729 0.11177 0.12553 Eigenvalues --- 0.13286 0.14880 0.15853 0.17306 0.19608 Eigenvalues --- 0.21993 0.24976 0.25196 0.25642 0.27525 Eigenvalues --- 0.29113 0.30753 0.30976 0.31012 0.31012 Eigenvalues --- 0.31313 0.31427 0.31849 0.32604 0.33431 Eigenvalues --- 0.33578 0.33689 0.34897 0.35646 0.39493 Eigenvalues --- 0.42978 0.43966 0.51266 0.80468 0.96944 Eigenvalues --- 0.994391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.96408758D-03 EMin= 7.94433582D-03 Quartic linear search produced a step of 0.46349. Iteration 1 RMS(Cart)= 0.03046515 RMS(Int)= 0.00440290 Iteration 2 RMS(Cart)= 0.00264869 RMS(Int)= 0.00342240 Iteration 3 RMS(Cart)= 0.00002494 RMS(Int)= 0.00342234 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00342234 Iteration 1 RMS(Cart)= 0.00020583 RMS(Int)= 0.00019456 Iteration 2 RMS(Cart)= 0.00011205 RMS(Int)= 0.00021733 Iteration 3 RMS(Cart)= 0.00006101 RMS(Int)= 0.00024545 Iteration 4 RMS(Cart)= 0.00003324 RMS(Int)= 0.00026399 Iteration 5 RMS(Cart)= 0.00001812 RMS(Int)= 0.00027484 Iteration 6 RMS(Cart)= 0.00000989 RMS(Int)= 0.00028096 Iteration 7 RMS(Cart)= 0.00000540 RMS(Int)= 0.00028435 Iteration 8 RMS(Cart)= 0.00000295 RMS(Int)= 0.00028622 Iteration 9 RMS(Cart)= 0.00000162 RMS(Int)= 0.00028725 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00028781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76731 -0.00108 -0.00054 -0.01144 -0.00869 2.75862 R2 2.67491 0.00043 -0.00282 0.01103 0.00040 2.67531 R3 2.30060 0.00284 0.00003 0.00220 0.00223 2.30283 R4 2.73197 -0.00615 0.00171 -0.02306 -0.00395 2.72802 R5 3.39776 0.01851 0.12035 -0.00292 0.11512 3.51289 R6 2.81809 0.01217 -0.00623 -0.01494 -0.02261 2.79547 R7 3.40150 0.04610 0.00000 0.00000 0.00000 3.40150 R8 2.79162 -0.00173 -0.00257 -0.01480 -0.01484 2.77679 R9 3.32432 0.01676 0.10369 -0.00327 0.09879 3.42311 R10 3.31246 0.04030 0.00000 0.00000 0.00000 3.31246 R11 2.81024 0.01055 -0.00931 -0.00471 -0.01453 2.79571 R12 2.65268 0.00104 0.00176 0.01294 0.00647 2.65915 R13 2.30117 0.00329 -0.00019 0.00235 0.00215 2.30332 R14 4.46102 -0.00407 0.06926 -0.04962 0.02086 4.48187 R15 2.24365 -0.00409 -0.04367 -0.04211 -0.08196 2.16170 R16 2.32684 -0.01381 -0.05028 -0.06167 -0.10904 2.21780 R17 2.86261 0.01979 0.02144 -0.01926 0.00998 2.87258 R18 2.93420 0.00122 0.00419 -0.00535 -0.00720 2.92700 R19 2.07339 -0.00147 -0.00345 -0.00229 -0.00574 2.06764 R20 2.14554 -0.00106 0.00299 -0.00070 0.00229 2.14783 R21 2.88367 -0.00391 0.00574 -0.00703 -0.00226 2.88140 R22 2.85871 0.02191 0.01336 -0.01574 0.00454 2.86325 R23 2.14508 -0.00102 0.00339 -0.00099 0.00240 2.14748 R24 2.87145 -0.00190 0.00585 -0.00355 0.00183 2.87328 R25 2.07270 -0.00164 -0.00156 -0.00317 -0.00473 2.06797 R26 2.12376 -0.00028 -0.00208 0.00041 -0.00168 2.12209 R27 2.12684 -0.00065 0.00153 -0.00126 0.00026 2.12711 R28 2.86082 0.00225 0.00127 -0.01335 -0.01364 2.84717 R29 2.12560 -0.00036 -0.00204 -0.00018 -0.00222 2.12338 R30 2.12718 -0.00083 0.00172 -0.00222 -0.00050 2.12668 A1 1.88013 0.00097 -0.00174 -0.00974 -0.00283 1.87730 A2 2.38963 -0.00190 0.00463 -0.00353 -0.00322 2.38641 A3 2.01339 0.00093 -0.00288 0.01327 0.00605 2.01944 A4 1.87591 0.00071 0.00165 0.00806 0.00155 1.87747 A5 1.68803 0.00887 -0.02619 -0.00560 -0.02724 1.66079 A6 2.56645 0.00218 0.07245 0.00556 0.06937 2.63582 A7 2.24097 -0.00347 -0.04113 -0.00058 -0.04133 2.19964 A8 1.60387 0.00098 0.00114 0.00668 0.00368 1.60754 A9 1.86233 0.00042 -0.00110 0.01211 0.00534 1.86767 A10 2.24840 -0.00193 -0.03900 0.00013 -0.03828 2.21012 A11 1.60960 0.00135 -0.00004 -0.00015 -0.00436 1.60524 A12 1.63572 0.00961 -0.02192 0.00332 -0.01416 1.62155 A13 2.57072 0.00105 0.07200 0.00481 0.06859 2.63931 A14 1.65291 -0.01257 -0.01189 -0.02343 -0.03477 1.61814 A15 1.88373 0.00129 -0.00019 -0.01127 -0.00398 1.87976 A16 2.36716 -0.00170 0.00788 -0.00068 0.00346 2.37062 A17 2.03217 0.00041 -0.00769 0.01196 0.00052 2.03269 A18 1.92097 -0.00340 0.00196 0.00209 0.00116 1.92213 A19 1.23608 0.01558 -0.03558 0.00767 -0.03183 1.20425 A20 1.20782 0.01486 -0.02568 0.01091 -0.01930 1.18852 A21 1.28388 0.01183 -0.00407 0.00902 0.00317 1.28705 A22 1.53485 -0.00155 -0.00213 -0.00299 -0.00064 1.53421 A23 2.21497 -0.00419 0.01212 -0.00389 0.00601 2.22098 A24 2.04024 0.00051 -0.01702 0.00317 -0.01488 2.02536 A25 2.14383 -0.00168 0.02370 0.00062 0.02139 2.16522 A26 2.03934 -0.00071 -0.01193 0.00426 -0.00969 2.02965 A27 2.07965 -0.00308 0.00640 -0.00034 0.00741 2.08707 A28 2.09424 0.00143 0.00122 -0.00352 -0.00257 2.09167 A29 1.79847 0.00168 -0.00212 -0.03432 -0.03446 1.76401 A30 1.80594 0.01073 -0.02365 0.03206 0.00661 1.81255 A31 1.81344 0.00495 -0.02733 0.01336 -0.01385 1.79959 A32 2.05183 -0.00073 -0.01205 -0.02506 -0.03845 2.01338 A33 1.84480 -0.00014 -0.00456 0.00886 0.00220 1.84700 A34 2.11561 -0.01079 0.05958 0.00959 0.06972 2.18533 A35 1.75021 0.00061 0.00862 -0.02883 -0.01859 1.73162 A36 1.81148 0.00986 -0.02500 0.02830 0.00233 1.81382 A37 1.81790 0.00471 -0.02480 0.01165 -0.01400 1.80390 A38 2.06714 -0.00308 -0.01381 -0.02704 -0.04158 2.02556 A39 1.86165 -0.00015 -0.00529 0.00334 -0.00446 1.85718 A40 1.53486 -0.00078 0.00107 -0.00355 0.00134 1.53619 A41 1.24797 0.00923 -0.00108 0.00524 0.00245 1.25042 A42 2.22002 -0.00457 0.02100 -0.00330 0.01554 2.23556 A43 2.02363 -0.00011 0.00041 0.00430 0.00226 2.02589 A44 2.10680 0.00295 -0.00694 -0.00185 -0.00921 2.09759 A45 2.09092 -0.00430 -0.00091 -0.00073 0.00008 2.09100 A46 1.89438 -0.00163 0.00232 -0.00172 0.00113 1.89551 A47 1.88753 -0.00124 -0.00470 0.00265 -0.00139 1.88614 A48 2.04211 0.00313 -0.00234 0.00363 -0.00078 2.04133 A49 1.84826 0.00077 0.00019 0.00245 0.00237 1.85063 A50 1.90044 0.00083 0.00747 -0.01001 -0.00199 1.89845 A51 1.88171 -0.00204 -0.00274 0.00314 0.00103 1.88273 A52 2.04319 0.00395 -0.00393 0.00380 -0.00171 2.04148 A53 1.89219 -0.00147 0.00616 -0.00571 0.00103 1.89321 A54 1.89110 -0.00203 -0.00402 0.00335 -0.00036 1.89074 A55 1.89289 0.00018 0.00498 -0.00607 -0.00091 1.89198 A56 1.88747 -0.00172 -0.00251 0.00226 0.00044 1.88791 A57 1.84752 0.00086 -0.00031 0.00239 0.00188 1.84941 D1 0.02909 0.00048 0.00033 -0.00909 -0.00876 0.02033 D2 2.36525 0.00170 -0.06428 -0.00908 -0.06906 2.29619 D3 -2.12356 -0.00628 -0.08138 -0.04879 -0.13622 -2.25978 D4 -3.10295 0.00098 -0.00050 -0.00861 -0.00872 -3.11167 D5 -0.76679 0.00220 -0.06511 -0.00860 -0.06902 -0.83581 D6 1.02759 -0.00577 -0.08220 -0.04831 -0.13618 0.89140 D7 -0.05310 -0.00028 0.00546 0.01892 0.02394 -0.02916 D8 3.08127 -0.00067 0.00613 0.01848 0.02387 3.10514 D9 0.00405 -0.00035 -0.00558 -0.00329 -0.00862 -0.00456 D10 1.90948 0.01250 -0.06702 0.01307 -0.04530 1.86418 D11 -2.66587 -0.00293 -0.09017 -0.01731 -0.09760 -2.76348 D12 -1.98491 -0.01154 0.06749 -0.00286 0.05529 -1.92962 D13 -0.07948 0.00131 0.00604 0.01350 0.01861 -0.06087 D14 1.62835 -0.01412 -0.01710 -0.01688 -0.03370 1.59465 D15 2.67362 0.00361 0.08209 0.01431 0.08669 2.76030 D16 -1.70414 0.01646 0.02065 0.03067 0.05000 -1.65414 D17 0.00369 0.00103 -0.00249 0.00029 -0.00230 0.00139 D18 2.80674 0.00197 0.03415 -0.00351 0.02570 2.83244 D19 -1.40580 0.00957 -0.02212 0.00200 -0.01806 -1.42386 D20 -1.99448 0.00251 0.06018 0.04104 0.10488 -1.88960 D21 2.21526 0.00512 0.07125 0.03728 0.11557 2.33083 D22 0.00278 0.00677 0.06549 0.04677 0.11653 0.11931 D23 2.06992 -0.00361 -0.00865 0.00348 -0.00849 2.06143 D24 -0.00354 -0.00100 0.00243 -0.00028 0.00220 -0.00133 D25 -2.21602 0.00064 -0.00334 0.00921 0.00317 -2.21285 D26 -0.03609 0.00010 0.00900 0.01474 0.02313 -0.01296 D27 3.08700 -0.00012 0.00840 0.01560 0.02341 3.11040 D28 -2.34844 -0.00240 0.06528 0.00866 0.06981 -2.27863 D29 0.77464 -0.00262 0.06468 0.00952 0.07009 0.84473 D30 2.10781 0.00548 0.08289 0.04574 0.13385 2.24166 D31 -1.05229 0.00526 0.08229 0.04660 0.13412 -0.91817 D32 1.45208 -0.00852 0.01844 -0.01401 0.00300 1.45508 D33 -2.82463 0.00000 -0.02787 0.00555 -0.01814 -2.84277 D34 -0.23517 0.00038 0.03766 0.00536 0.04118 -0.19399 D35 -0.00355 -0.00101 0.00243 -0.00026 0.00222 -0.00133 D36 -2.06779 0.00084 0.00217 -0.00516 0.00085 -2.06695 D37 2.22870 -0.00019 0.00488 -0.00792 -0.00060 2.22810 D38 -2.20883 -0.00582 -0.05939 -0.03239 -0.09849 -2.30732 D39 2.01011 -0.00398 -0.05964 -0.03728 -0.09986 1.91024 D40 0.02342 -0.00501 -0.05693 -0.04004 -0.10131 -0.07789 D41 2.25231 -0.00424 -0.03877 -0.00291 -0.04020 2.21211 D42 0.18806 -0.00240 -0.03902 -0.00780 -0.04157 0.14649 D43 -1.79863 -0.00343 -0.03631 -0.01056 -0.04302 -1.84165 D44 0.05567 0.00007 -0.00888 -0.02109 -0.02936 0.02631 D45 -3.07146 0.00027 -0.00857 -0.02166 -0.02962 -3.10109 D46 -2.27385 0.00258 0.03129 0.01146 0.04174 -2.23211 D47 2.09043 -0.00142 0.04539 0.00282 0.04884 2.13927 D48 0.27020 -0.00304 -0.03471 -0.00299 -0.03801 0.23220 D49 2.25315 -0.00167 -0.03427 -0.00525 -0.03766 2.21549 D50 -2.10742 0.00116 -0.04407 -0.00312 -0.04781 -2.15522 D51 2.31625 -0.00382 -0.01016 -0.03500 -0.04937 2.26688 D52 -1.93650 -0.00090 -0.04426 -0.02791 -0.07532 -2.01182 D53 -2.58866 0.00139 -0.01037 -0.03509 -0.04451 -2.63318 D54 -0.55822 0.00431 -0.04446 -0.02800 -0.07046 -0.62869 D55 0.16025 -0.00458 -0.02214 -0.03481 -0.05797 0.10228 D56 2.19068 -0.00166 -0.05624 -0.02773 -0.08392 2.10676 D57 0.00344 0.00095 -0.00233 0.00025 -0.00214 0.00130 D58 1.19466 0.01104 -0.00308 0.00329 0.00084 1.19550 D59 -2.31823 0.00587 -0.02636 0.00813 -0.01818 -2.33642 D60 -0.72603 -0.00746 -0.04417 -0.01141 -0.05459 -0.78062 D61 0.46519 0.00263 -0.04492 -0.00837 -0.05161 0.41358 D62 -3.04770 -0.00255 -0.06820 -0.00353 -0.07063 -3.11834 D63 -1.22513 -0.01185 0.00093 -0.00748 -0.00748 -1.23262 D64 -0.03391 -0.00176 0.00019 -0.00443 -0.00451 -0.03841 D65 2.73638 -0.00694 -0.02310 0.00041 -0.02353 2.71286 D66 2.31259 -0.00476 0.01173 -0.00852 0.00366 2.31625 D67 -2.77937 0.00533 0.01098 -0.00548 0.00664 -2.77273 D68 -0.00908 0.00015 -0.01231 -0.00064 -0.01239 -0.02146 D69 2.34548 0.00708 -0.02139 0.03162 0.01159 2.35707 D70 0.34788 0.00766 -0.02038 0.02826 0.00896 0.35684 D71 -1.77961 0.00917 -0.01117 0.01942 0.00927 -1.77034 D72 -1.55219 -0.00443 0.03817 0.04504 0.08232 -1.46987 D73 2.73339 -0.00385 0.03918 0.04168 0.07969 2.81308 D74 0.60591 -0.00235 0.04839 0.03283 0.08000 0.68591 D75 0.46113 0.00129 -0.00801 0.05416 0.04609 0.50722 D76 -1.53647 0.00187 -0.00700 0.05080 0.04345 -1.49301 D77 2.61923 0.00337 0.00221 0.04196 0.04377 2.66300 D78 -0.31652 0.00234 0.03004 0.00253 0.03748 -0.27904 D79 -1.68096 -0.00201 0.02955 0.00572 0.03549 -1.64547 D80 1.82835 0.00149 0.05380 0.00119 0.05654 1.88489 D81 -2.26425 0.00354 0.00648 0.02566 0.03650 -2.22775 D82 2.65450 -0.00081 0.00600 0.02885 0.03451 2.68901 D83 -0.11938 0.00269 0.03024 0.02432 0.05556 -0.06382 D84 1.95550 0.00198 0.04278 0.02826 0.07435 2.02985 D85 0.59106 -0.00237 0.04229 0.03145 0.07236 0.66343 D86 -2.18282 0.00113 0.06654 0.02692 0.09341 -2.08940 D87 1.85259 -0.00664 0.00861 -0.00815 -0.00002 1.85257 D88 -2.28366 -0.00474 0.01749 -0.01822 -0.00163 -2.28530 D89 -0.28621 -0.00553 0.01825 -0.01664 0.00092 -0.28529 D90 -0.55097 0.00178 -0.04026 -0.02687 -0.06585 -0.61683 D91 1.59596 0.00368 -0.03138 -0.03695 -0.06747 1.52849 D92 -2.68977 0.00289 -0.03061 -0.03536 -0.06492 -2.75469 D93 -2.59131 -0.00230 0.00638 -0.02795 -0.02100 -2.61231 D94 -0.44437 -0.00040 0.01526 -0.03802 -0.02262 -0.46699 D95 1.55308 -0.00119 0.01603 -0.03644 -0.02007 1.53301 D96 -0.05174 0.00036 -0.00437 -0.00503 -0.00926 -0.06100 D97 -2.19831 -0.00070 -0.01386 0.00486 -0.00864 -2.20696 D98 2.08893 -0.00092 -0.01476 0.00400 -0.01061 2.07832 D99 2.10327 0.00120 0.00321 -0.01301 -0.00999 2.09327 D100 -0.04331 0.00014 -0.00627 -0.00312 -0.00937 -0.05268 D101 -2.03924 -0.00008 -0.00717 -0.00398 -0.01134 -2.05058 D102 -2.18225 0.00146 0.00581 -0.01359 -0.00770 -2.18995 D103 1.95436 0.00040 -0.00367 -0.00370 -0.00708 1.94728 D104 -0.04158 0.00018 -0.00457 -0.00456 -0.00904 -0.05062 Item Value Threshold Converged? Maximum Force 0.023550 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.156702 0.001800 NO RMS Displacement 0.031581 0.001200 NO Predicted change in Energy=-7.256032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384063 -1.676401 1.128190 2 6 0 -0.129887 -0.374165 0.714607 3 6 0 -0.145306 -0.350109 -0.728716 4 6 0 0.370227 -1.647984 -1.185792 5 8 0 0.695314 -2.405022 -0.045043 6 1 0 -1.621148 -0.423286 1.823383 7 1 0 -1.605642 -0.450329 -1.795795 8 8 0 0.551737 -2.185767 -2.264437 9 8 0 0.589483 -2.255851 2.180351 10 6 0 -0.126225 1.103024 0.793544 11 6 0 -1.407091 0.643817 1.471213 12 6 0 -1.414172 0.643994 -1.417428 13 6 0 -0.140709 1.129073 -0.755071 14 1 0 -1.412446 1.184476 -2.417066 15 1 0 0.537506 1.792418 -1.300547 16 1 0 0.578385 1.735235 1.342179 17 1 0 -1.388725 1.200969 2.461702 18 6 0 -2.699059 1.066303 0.780377 19 1 0 -2.961335 2.105460 1.115640 20 1 0 -3.527481 0.401227 1.152404 21 6 0 -2.713574 1.024549 -0.725635 22 1 0 -3.037475 2.031287 -1.105302 23 1 0 -3.511981 0.300303 -1.048936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459800 0.000000 3 C 2.342516 1.443605 0.000000 4 C 2.314198 2.341847 1.469413 0.000000 5 O 1.415712 2.320001 2.323084 1.407159 0.000000 6 H 2.464642 1.858940 2.949012 3.810590 3.575512 7 H 3.743243 2.913035 1.811432 2.389675 3.490037 8 O 3.434747 3.552635 2.492779 1.218865 2.234815 9 O 1.218607 2.491313 3.554495 3.427608 2.232897 10 C 2.845626 1.479301 2.104575 3.425242 3.699262 11 C 2.951154 1.799997 2.723908 3.933305 4.001819 12 C 3.885621 2.689165 1.752879 2.913915 3.953463 13 C 3.419465 2.102330 1.479424 2.856331 3.700392 14 H 4.897030 3.725815 2.609813 3.566061 4.790996 15 H 4.237336 3.033206 2.320268 3.446378 4.384027 16 H 3.423859 2.311938 3.026713 4.228491 4.368041 17 H 3.633221 2.667970 3.759082 4.951228 4.861086 18 C 4.141140 2.946170 3.287132 4.544634 4.924752 19 H 5.049191 3.785032 4.166712 5.521254 5.921378 20 H 4.429142 3.512342 3.942363 4.985836 5.209694 21 C 4.508565 3.272023 2.913022 4.106582 4.883204 22 H 5.517459 4.189551 3.765303 5.015571 5.893954 23 H 4.881229 3.873442 3.443846 4.345814 5.101756 6 7 8 9 10 6 H 0.000000 7 H 3.619312 0.000000 8 O 4.953588 2.808141 0.000000 9 O 2.893545 4.887558 4.445501 0.000000 10 C 2.371705 3.362478 4.541698 3.703715 0.000000 11 C 1.143920 3.451075 5.079235 3.591275 1.520106 12 C 3.418301 1.173612 3.548206 5.036640 2.599599 13 C 3.354093 2.392415 3.707537 4.539559 1.548902 14 H 4.539809 1.759514 3.903825 6.081103 3.459627 15 H 4.396370 3.141380 4.093317 5.339272 2.302394 16 H 3.119088 4.403810 5.327536 4.078164 1.094150 17 H 1.760590 4.571665 6.129581 3.992752 2.094338 18 C 2.113913 3.183142 5.514936 4.879666 2.573130 19 H 2.948145 4.104439 6.494708 5.723893 3.024314 20 H 2.182691 3.620841 5.916701 5.006608 3.491395 21 C 3.128436 2.132609 4.830766 5.487801 3.001406 22 H 4.075304 2.947090 5.657701 6.506142 3.597592 23 H 3.514121 2.180682 4.916481 5.812419 3.937313 11 12 13 14 15 11 C 0.000000 12 C 2.888650 0.000000 13 C 2.606825 1.515165 0.000000 14 H 3.925692 1.136398 2.093469 0.000000 15 H 3.575387 2.267507 1.094325 2.327772 0.000000 16 H 2.269351 3.574425 2.298474 4.289366 2.643660 17 H 1.136585 3.918995 3.451136 4.878854 4.267868 18 C 1.524772 2.580625 2.984409 3.448620 3.915717 19 H 2.162986 3.308479 3.522616 3.965764 4.263549 20 H 2.157902 3.336023 3.954547 4.222318 4.947373 21 C 2.584182 1.520476 2.575156 2.139965 3.389642 22 H 3.349874 2.158036 3.054162 2.253560 3.588269 23 H 3.301471 2.157479 3.484062 2.657365 4.322969 16 17 18 19 20 16 H 0.000000 17 H 2.325574 0.000000 18 C 3.391862 2.135876 0.000000 19 H 3.566231 2.259002 1.122960 0.000000 20 H 4.321310 2.632133 1.125616 1.796186 0.000000 21 C 3.951951 3.456221 1.506660 2.149430 2.139627 22 H 4.376328 4.016381 2.145111 2.223484 2.827443 23 H 4.950510 4.200475 2.143357 2.871793 2.203706 21 22 23 21 C 0.000000 22 H 1.123646 0.000000 23 H 1.125393 1.795727 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 -1.568051 1.168201 -0.101161 2 6 0 -0.243530 0.725133 0.323518 3 6 0 -0.248492 -0.718444 0.330946 4 6 0 -1.590745 -1.145844 -0.087217 5 8 0 -2.356540 0.012245 -0.316315 6 1 0 0.685069 1.809284 -0.867271 7 1 0 0.570703 -1.808217 -0.861782 8 8 0 -2.147200 -2.212492 -0.282797 9 8 0 -2.122675 2.232854 -0.310703 10 6 0 0.901382 0.780357 1.258641 11 6 0 1.369274 1.443655 -0.026597 12 6 0 1.307143 -1.444325 -0.023568 13 6 0 0.894943 -0.768501 1.268360 14 1 0 1.702045 -2.452354 0.321873 15 1 0 0.968700 -1.313074 2.214694 16 1 0 0.959619 1.330543 2.202606 17 1 0 1.812578 2.425225 0.336481 18 6 0 2.496212 0.724454 -0.759871 19 1 0 3.475223 1.038499 -0.308260 20 1 0 2.511895 1.093123 -1.823284 21 6 0 2.438203 -0.780723 -0.793102 22 1 0 3.414448 -1.181931 -0.407670 23 1 0 2.373001 -1.105736 -1.868566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080714 0.8071655 0.5908841 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 467.7815786822 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) = 0.168208746924 A.U. after 15 cycles Convg = 0.5459D-08 -V/T = 1.0036 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 -0.003883148 0.000015485 0.008048603 2 6 0.083379693 -0.061921713 -0.057686014 3 6 0.083532025 -0.062987300 0.052978247 4 6 -0.003922656 0.000950945 -0.007603717 5 8 0.000357231 -0.003975760 0.000010030 6 1 0.003970268 -0.000184771 -0.000405992 7 1 0.002355388 0.010108006 0.003755570 8 8 0.001077379 0.000310799 -0.000544033 9 8 0.000975849 0.000324224 0.000500690 10 6 -0.012370087 -0.004122450 0.010245005 11 6 -0.075245868 0.067353445 0.040901103 12 6 -0.077788314 0.050867644 -0.044680422 13 6 -0.005616449 0.002403294 -0.006773042 14 1 -0.000564416 -0.002173757 -0.002353216 15 1 -0.000064691 0.001075551 0.000575503 16 1 0.000167487 0.001546401 -0.000559892 17 1 -0.000653214 -0.003098508 0.002615662 18 6 0.001215593 0.000171766 0.002138554 19 1 0.001254899 0.000928772 -0.000055052 20 1 0.000418465 0.000724617 0.001398675 21 6 -0.000095161 0.000580762 -0.000954912 22 1 0.000957742 0.000768068 -0.000388762 23 1 0.000541984 0.000334480 -0.001162588 ------------------------------------------------------------------- Cartesian Forces: Max 0.083532025 RMS 0.027210476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050925765 RMS 0.007485182 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.55D-03 DEPred=-7.26D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 6.23D-01 DXNew= 5.0454D+00 1.8702D+00 Trust test= 1.04D+00 RLast= 6.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.00871 0.00926 0.01136 0.01583 Eigenvalues --- 0.01692 0.02240 0.02394 0.02910 0.02965 Eigenvalues --- 0.03281 0.03865 0.04175 0.05009 0.05077 Eigenvalues --- 0.05419 0.05484 0.05903 0.05920 0.06444 Eigenvalues --- 0.07326 0.07451 0.08173 0.08976 0.09229 Eigenvalues --- 0.09441 0.09528 0.09736 0.11359 0.12525 Eigenvalues --- 0.13118 0.14853 0.15667 0.17032 0.19954 Eigenvalues --- 0.21070 0.24974 0.25192 0.25473 0.27698 Eigenvalues --- 0.28701 0.30662 0.30982 0.31012 0.31012 Eigenvalues --- 0.31186 0.31266 0.31848 0.32751 0.33408 Eigenvalues --- 0.33584 0.33690 0.34893 0.35231 0.39551 Eigenvalues --- 0.42902 0.43088 0.51342 0.80626 0.96944 Eigenvalues --- 0.993771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.99232350D-03 EMin= 7.96123692D-03 Quartic linear search produced a step of 0.37076. Iteration 1 RMS(Cart)= 0.02609186 RMS(Int)= 0.00099270 Iteration 2 RMS(Cart)= 0.00074525 RMS(Int)= 0.00075567 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00075567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075567 Iteration 1 RMS(Cart)= 0.00005520 RMS(Int)= 0.00005179 Iteration 2 RMS(Cart)= 0.00002999 RMS(Int)= 0.00005786 Iteration 3 RMS(Cart)= 0.00001629 RMS(Int)= 0.00006533 Iteration 4 RMS(Cart)= 0.00000885 RMS(Int)= 0.00007024 Iteration 5 RMS(Cart)= 0.00000481 RMS(Int)= 0.00007310 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00007471 Iteration 7 RMS(Cart)= 0.00000142 RMS(Int)= 0.00007560 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00007608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75862 0.00286 -0.00322 0.00958 0.00705 2.76567 R2 2.67531 0.00083 0.00015 0.00965 0.00825 2.68356 R3 2.30283 0.00044 0.00083 -0.00110 -0.00027 2.30256 R4 2.72802 -0.00589 -0.00146 -0.01579 -0.01408 2.71394 R5 3.51289 0.01548 0.04268 -0.02311 0.01908 3.53196 R6 2.79547 0.01868 -0.00838 0.01161 0.00324 2.79872 R7 3.40150 0.05093 0.00000 0.00000 0.00000 3.40150 R8 2.77679 0.00242 -0.00550 0.00809 0.00307 2.77986 R9 3.42311 0.01746 0.03663 -0.01628 0.01995 3.44306 R10 3.31246 0.04612 0.00000 0.00000 0.00000 3.31246 R11 2.79571 0.01846 -0.00539 0.01529 0.01011 2.80582 R12 2.65915 0.00105 0.00240 0.00938 0.01011 2.66926 R13 2.30332 0.00050 0.00080 -0.00115 -0.00035 2.30297 R14 4.48187 -0.00048 0.00773 -0.02153 -0.01346 4.46841 R15 2.16170 0.00991 -0.03039 0.00333 -0.02615 2.13555 R16 2.21780 0.00191 -0.04043 -0.00822 -0.04809 2.16971 R17 2.87258 0.01535 0.00370 -0.02080 -0.01565 2.85693 R18 2.92700 0.00567 -0.00267 0.01256 0.00867 2.93567 R19 2.06764 0.00072 -0.00213 0.00320 0.00107 2.06871 R20 2.14783 0.00075 0.00085 0.00199 0.00284 2.15067 R21 2.88140 -0.00047 -0.00084 -0.00456 -0.00550 2.87590 R22 2.86325 0.01986 0.00168 -0.00886 -0.00585 2.85740 R23 2.14748 0.00104 0.00089 0.00301 0.00390 2.15139 R24 2.87328 0.00185 0.00068 0.00089 0.00168 2.87497 R25 2.06797 0.00033 -0.00175 0.00137 -0.00038 2.06759 R26 2.12209 0.00055 -0.00062 0.00246 0.00184 2.12392 R27 2.12711 -0.00027 0.00010 -0.00086 -0.00076 2.12635 R28 2.84717 0.00762 -0.00506 0.01545 0.01041 2.85758 R29 2.12338 0.00054 -0.00082 0.00256 0.00174 2.12512 R30 2.12668 -0.00027 -0.00018 -0.00068 -0.00086 2.12582 A1 1.87730 0.00104 -0.00105 -0.00396 -0.00333 1.87397 A2 2.38641 -0.00073 -0.00119 0.00331 0.00118 2.38759 A3 2.01944 -0.00031 0.00224 0.00081 0.00212 2.02156 A4 1.87747 0.00038 0.00058 0.00476 0.00364 1.88111 A5 1.66079 0.00847 -0.01010 -0.00463 -0.01292 1.64787 A6 2.63582 -0.00040 0.02572 -0.00523 0.01808 2.65390 A7 2.19964 -0.00169 -0.01532 0.00416 -0.01136 2.18828 A8 1.60754 0.00176 0.00136 0.00497 0.00554 1.61308 A9 1.86767 0.00016 0.00198 0.00409 0.00505 1.87272 A10 2.21012 -0.00130 -0.01419 -0.00098 -0.01528 2.19484 A11 1.60524 0.00190 -0.00162 0.00484 0.00242 1.60766 A12 1.62155 0.00879 -0.00525 0.00007 -0.00356 1.61799 A13 2.63931 -0.00087 0.02543 -0.00596 0.01722 2.65653 A14 1.61814 -0.01069 -0.01289 -0.00518 -0.01791 1.60023 A15 1.87976 0.00131 -0.00147 -0.00286 -0.00299 1.87677 A16 2.37062 -0.00080 0.00128 0.00259 0.00309 2.37370 A17 2.03269 -0.00051 0.00019 0.00060 0.00001 2.03270 A18 1.92213 -0.00290 0.00043 -0.00180 -0.00202 1.92011 A19 1.20425 0.01720 -0.01180 0.00850 -0.00417 1.20008 A20 1.18852 0.01500 -0.00715 0.00710 -0.00119 1.18733 A21 1.28705 0.01348 0.00118 0.00264 0.00340 1.29045 A22 1.53421 -0.00184 -0.00024 -0.00370 -0.00308 1.53113 A23 2.22098 -0.00433 0.00223 0.00240 0.00428 2.22526 A24 2.02536 0.00023 -0.00552 0.00032 -0.00549 2.01987 A25 2.16522 -0.00194 0.00793 0.00166 0.00916 2.17438 A26 2.02965 -0.00122 -0.00359 0.00649 0.00217 2.03182 A27 2.08707 -0.00347 0.00275 -0.00348 -0.00029 2.08678 A28 2.09167 0.00170 -0.00095 -0.00226 -0.00315 2.08852 A29 1.76401 0.00339 -0.01278 -0.01770 -0.03029 1.73372 A30 1.81255 0.01189 0.00245 0.02215 0.02526 1.83781 A31 1.79959 0.00430 -0.00513 0.01496 0.01044 1.81002 A32 2.01338 0.00362 -0.01426 -0.01706 -0.03267 1.98071 A33 1.84700 -0.00124 0.00081 0.00190 0.00266 1.84966 A34 2.18533 -0.01450 0.02585 0.00122 0.02734 2.21267 A35 1.73162 0.00227 -0.00689 -0.01494 -0.02172 1.70990 A36 1.81382 0.01027 0.00087 0.01810 0.01946 1.83328 A37 1.80390 0.00420 -0.00519 0.01177 0.00677 1.81067 A38 2.02556 0.00012 -0.01542 -0.01764 -0.03415 1.99141 A39 1.85718 -0.00109 -0.00165 0.00090 -0.00106 1.85612 A40 1.53619 -0.00182 0.00050 -0.00611 -0.00488 1.53131 A41 1.25042 0.01032 0.00091 -0.00150 -0.00100 1.24942 A42 2.23556 -0.00453 0.00576 -0.00020 0.00520 2.24076 A43 2.02589 -0.00093 0.00084 -0.00198 -0.00196 2.02393 A44 2.09759 0.00336 -0.00341 0.00218 -0.00123 2.09636 A45 2.09100 -0.00412 0.00003 0.00269 0.00333 2.09433 A46 1.89551 -0.00137 0.00042 -0.01116 -0.01052 1.88499 A47 1.88614 -0.00031 -0.00052 -0.00148 -0.00174 1.88440 A48 2.04133 0.00078 -0.00029 -0.00138 -0.00257 2.03876 A49 1.85063 0.00024 0.00088 0.00212 0.00284 1.85347 A50 1.89845 0.00203 -0.00074 -0.00022 -0.00091 1.89754 A51 1.88273 -0.00143 0.00038 0.01269 0.01348 1.89621 A52 2.04148 0.00219 -0.00063 0.00020 -0.00115 2.04033 A53 1.89321 -0.00109 0.00038 -0.01202 -0.01142 1.88179 A54 1.89074 -0.00153 -0.00013 -0.00281 -0.00277 1.88797 A55 1.89198 0.00088 -0.00034 0.00176 0.00144 1.89342 A56 1.88791 -0.00103 0.00016 0.01102 0.01155 1.89945 A57 1.84941 0.00044 0.00070 0.00216 0.00271 1.85211 D1 0.02033 0.00010 -0.00325 -0.00414 -0.00743 0.01291 D2 2.29619 0.00253 -0.02560 0.00007 -0.02500 2.27119 D3 -2.25978 -0.00516 -0.05051 -0.02064 -0.07251 -2.33229 D4 -3.11167 0.00032 -0.00323 -0.02697 -0.03003 3.14149 D5 -0.83581 0.00275 -0.02559 -0.02275 -0.04760 -0.88341 D6 0.89140 -0.00494 -0.05049 -0.04346 -0.09512 0.79629 D7 -0.02916 -0.00012 0.00888 0.00742 0.01613 -0.01302 D8 3.10514 -0.00029 0.00885 0.02481 0.03333 3.13846 D9 -0.00456 0.00002 -0.00319 -0.00038 -0.00346 -0.00803 D10 1.86418 0.01142 -0.01680 0.00275 -0.01226 1.85192 D11 -2.76348 -0.00066 -0.03619 -0.00020 -0.03410 -2.79758 D12 -1.92962 -0.01097 0.02050 -0.00077 0.01779 -1.91183 D13 -0.06087 0.00043 0.00690 0.00236 0.00899 -0.05188 D14 1.59465 -0.01164 -0.01249 -0.00059 -0.01285 1.58180 D15 2.76030 0.00150 0.03214 0.00142 0.03138 2.79168 D16 -1.65414 0.01289 0.01854 0.00455 0.02258 -1.63156 D17 0.00139 0.00082 -0.00085 0.00160 0.00074 0.00213 D18 2.83244 0.00129 0.00953 -0.01195 -0.00306 2.82938 D19 -1.42386 0.00826 -0.00670 -0.00773 -0.01414 -1.43800 D20 -1.88960 0.00069 0.03889 0.02237 0.06188 -1.82772 D21 2.33083 0.00401 0.04285 0.01472 0.05918 2.39001 D22 0.11931 0.00566 0.04321 0.01994 0.06409 0.18340 D23 2.06143 -0.00411 -0.00315 0.00613 0.00199 2.06341 D24 -0.00133 -0.00079 0.00082 -0.00153 -0.00070 -0.00204 D25 -2.21285 0.00086 0.00117 0.00370 0.00420 -2.20865 D26 -0.01296 -0.00012 0.00858 0.00477 0.01315 0.00019 D27 3.11040 0.00008 0.00868 0.02932 0.03776 -3.13502 D28 -2.27863 -0.00263 0.02588 0.00450 0.02982 -2.24881 D29 0.84473 -0.00243 0.02599 0.02905 0.05444 0.89916 D30 2.24166 0.00397 0.04962 0.01776 0.06851 2.31017 D31 -0.91817 0.00417 0.04973 0.04230 0.09313 -0.82504 D32 1.45508 -0.00614 0.00111 0.00675 0.00781 1.46289 D33 -2.84277 0.00091 -0.00673 0.01177 0.00569 -2.83707 D34 -0.19399 -0.00036 0.01527 0.00469 0.01939 -0.17459 D35 -0.00133 -0.00079 0.00082 -0.00152 -0.00070 -0.00203 D36 -2.06695 0.00174 0.00031 -0.00214 -0.00075 -2.06770 D37 2.22810 -0.00042 -0.00022 -0.00450 -0.00421 2.22389 D38 -2.30732 -0.00446 -0.03652 -0.01442 -0.05236 -2.35969 D39 1.91024 -0.00193 -0.03703 -0.01504 -0.05241 1.85783 D40 -0.07789 -0.00409 -0.03756 -0.01740 -0.05587 -0.13377 D41 2.21211 -0.00277 -0.01491 -0.00250 -0.01716 2.19495 D42 0.14649 -0.00024 -0.01541 -0.00312 -0.01721 0.12928 D43 -1.84165 -0.00241 -0.01595 -0.00548 -0.02067 -1.86232 D44 0.02631 0.00014 -0.01089 -0.00761 -0.01825 0.00807 D45 -3.10109 -0.00001 -0.01098 -0.02675 -0.03739 -3.13848 D46 -2.23211 0.00254 0.01548 0.00202 0.01785 -2.21426 D47 2.13927 -0.00077 0.01811 -0.00069 0.01814 2.15740 D48 0.23220 -0.00194 -0.01409 -0.00336 -0.01769 0.21450 D49 2.21549 -0.00155 -0.01396 0.00016 -0.01414 2.20135 D50 -2.15522 0.00069 -0.01773 0.00104 -0.01748 -2.17270 D51 2.26688 -0.00333 -0.01831 -0.02091 -0.03978 2.22710 D52 -2.01182 -0.00040 -0.02793 -0.01733 -0.04564 -2.05746 D53 -2.63318 0.00250 -0.01650 -0.02634 -0.04236 -2.67554 D54 -0.62869 0.00543 -0.02612 -0.02276 -0.04821 -0.67690 D55 0.10228 -0.00482 -0.02149 -0.02486 -0.04636 0.05592 D56 2.10676 -0.00189 -0.03111 -0.02127 -0.05221 2.05455 D57 0.00130 0.00076 -0.00079 0.00147 0.00067 0.00197 D58 1.19550 0.01172 0.00031 -0.00307 -0.00265 1.19285 D59 -2.33642 0.00618 -0.00674 0.00534 -0.00151 -2.33792 D60 -0.78062 -0.00477 -0.02024 0.00715 -0.01309 -0.79371 D61 0.41358 0.00620 -0.01914 0.00260 -0.01640 0.39718 D62 -3.11834 0.00065 -0.02619 0.01102 -0.01526 -3.13360 D63 -1.23262 -0.01382 -0.00278 0.00183 -0.00108 -1.23369 D64 -0.03841 -0.00286 -0.00167 -0.00271 -0.00439 -0.04281 D65 2.71286 -0.00840 -0.00872 0.00570 -0.00325 2.70960 D66 2.31625 -0.00521 0.00136 0.00063 0.00222 2.31847 D67 -2.77273 0.00576 0.00246 -0.00391 -0.00110 -2.77383 D68 -0.02146 0.00021 -0.00459 0.00450 0.00004 -0.02142 D69 2.35707 0.00848 0.00430 0.03648 0.04118 2.39825 D70 0.35684 0.00907 0.00332 0.04049 0.04410 0.40094 D71 -1.77034 0.01066 0.00344 0.02587 0.02946 -1.74088 D72 -1.46987 -0.00545 0.03052 0.03638 0.06644 -1.40343 D73 2.81308 -0.00487 0.02955 0.04039 0.06936 2.88244 D74 0.68591 -0.00328 0.02966 0.02576 0.05472 0.74062 D75 0.50722 0.00085 0.01709 0.04708 0.06420 0.57142 D76 -1.49301 0.00143 0.01611 0.05110 0.06712 -1.42589 D77 2.66300 0.00302 0.01623 0.03647 0.05248 2.71548 D78 -0.27904 0.00204 0.01390 0.00604 0.02087 -0.25817 D79 -1.64547 -0.00205 0.01316 0.01334 0.02642 -1.61904 D80 1.88489 0.00170 0.02096 0.00507 0.02636 1.91125 D81 -2.22775 0.00319 0.01353 0.01530 0.02942 -2.19833 D82 2.68901 -0.00091 0.01280 0.02260 0.03497 2.72398 D83 -0.06382 0.00284 0.02060 0.01433 0.03491 -0.02891 D84 2.02985 0.00169 0.02757 0.01531 0.04321 2.07306 D85 0.66343 -0.00241 0.02683 0.02260 0.04876 0.71219 D86 -2.08940 0.00134 0.03463 0.01434 0.04870 -2.04070 D87 1.85257 -0.00769 -0.00001 -0.01436 -0.01439 1.83818 D88 -2.28530 -0.00582 -0.00061 -0.02174 -0.02260 -2.30790 D89 -0.28529 -0.00665 0.00034 -0.02688 -0.02669 -0.31198 D90 -0.61683 0.00273 -0.02442 -0.01817 -0.04194 -0.65877 D91 1.52849 0.00461 -0.02502 -0.02556 -0.05015 1.47835 D92 -2.75469 0.00377 -0.02407 -0.03070 -0.05424 -2.80893 D93 -2.61231 -0.00181 -0.00779 -0.02376 -0.03143 -2.64374 D94 -0.46699 0.00007 -0.00839 -0.03115 -0.03964 -0.50663 D95 1.53301 -0.00077 -0.00744 -0.03629 -0.04373 1.48928 D96 -0.06100 0.00052 -0.00343 -0.00600 -0.00939 -0.07039 D97 -2.20696 -0.00034 -0.00320 0.00847 0.00549 -2.20147 D98 2.07832 -0.00078 -0.00393 -0.00064 -0.00447 2.07386 D99 2.09327 0.00096 -0.00371 -0.02223 -0.02611 2.06716 D100 -0.05268 0.00010 -0.00348 -0.00775 -0.01124 -0.06391 D101 -2.05058 -0.00035 -0.00420 -0.01686 -0.02119 -2.07178 D102 -2.18995 0.00153 -0.00285 -0.01324 -0.01613 -2.20609 D103 1.94728 0.00067 -0.00262 0.00123 -0.00126 1.94602 D104 -0.05062 0.00023 -0.00335 -0.00787 -0.01122 -0.06184 Item Value Threshold Converged? Maximum Force 0.007449 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.134048 0.001800 NO RMS Displacement 0.026528 0.001200 NO Predicted change in Energy=-1.976538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390611 -1.679601 1.130445 2 6 0 -0.115669 -0.372612 0.709275 3 6 0 -0.130168 -0.349877 -0.726627 4 6 0 0.381598 -1.648902 -1.189861 5 8 0 0.689557 -2.417485 -0.045473 6 1 0 -1.627613 -0.443805 1.805744 7 1 0 -1.613808 -0.462024 -1.778234 8 8 0 0.591100 -2.174190 -2.269378 9 8 0 0.614265 -2.247768 2.184872 10 6 0 -0.154168 1.105381 0.795681 11 6 0 -1.415143 0.613979 1.469534 12 6 0 -1.422020 0.611510 -1.419047 13 6 0 -0.166801 1.134124 -0.757490 14 1 0 -1.423529 1.121209 -2.437038 15 1 0 0.492540 1.818893 -1.299217 16 1 0 0.531771 1.758942 1.344086 17 1 0 -1.397584 1.130034 2.483742 18 6 0 -2.690863 1.081256 0.783780 19 1 0 -2.895997 2.136041 1.113279 20 1 0 -3.542992 0.459006 1.174662 21 6 0 -2.710082 1.032447 -0.727479 22 1 0 -2.991095 2.050597 -1.113550 23 1 0 -3.529452 0.336064 -1.057886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463531 0.000000 3 C 2.342668 1.436155 0.000000 4 C 2.320526 2.341561 1.471040 0.000000 5 O 1.420078 2.323690 2.326139 1.412509 0.000000 6 H 2.460985 1.869034 2.943479 3.803004 3.562540 7 H 3.736388 2.905187 1.821988 2.395100 3.483069 8 O 3.441454 3.552123 2.495682 1.218677 2.239339 9 O 1.218464 2.495276 3.554294 3.435346 2.238060 10 C 2.857442 1.481017 2.106127 3.437368 3.718870 11 C 2.938747 1.799997 2.720901 3.926995 3.989333 12 C 3.877464 2.684176 1.752880 2.900867 3.939577 13 C 3.433955 2.103394 1.484773 2.869307 3.722128 14 H 4.884933 3.720387 2.600457 3.533758 4.765193 15 H 4.260646 3.034246 2.327914 3.471292 4.422396 16 H 3.448064 2.316395 3.028718 4.249334 4.404351 17 H 3.594872 2.655181 3.755389 4.937949 4.830939 18 C 4.151865 2.958193 3.299488 4.559499 4.935188 19 H 5.035991 3.766535 4.149078 5.511159 5.910457 20 H 4.477592 3.557347 3.989556 5.043477 5.260931 21 C 4.519001 3.281680 2.926905 4.118484 4.891288 22 H 5.512333 4.178840 3.754582 5.006713 5.886573 23 H 4.921238 3.908835 3.483586 4.387917 5.138778 6 7 8 9 10 6 H 0.000000 7 H 3.584051 0.000000 8 O 4.952124 2.834493 0.000000 9 O 2.902420 4.884609 4.454918 0.000000 10 C 2.364581 3.348484 4.550340 3.709980 0.000000 11 C 1.130083 3.427134 5.077239 3.580475 1.511824 12 C 3.399299 1.148162 3.540599 5.030921 2.599303 13 C 3.345743 2.383996 3.715530 4.550248 1.553488 14 H 4.526822 1.725357 3.866070 6.071628 3.473039 15 H 4.388124 3.141455 4.110430 5.356438 2.305630 16 H 3.119000 4.391478 5.341364 4.094808 1.094716 17 H 1.729035 4.554760 6.120858 3.942894 2.096722 18 C 2.121490 3.178942 5.539943 4.895849 2.536837 19 H 2.957011 4.093263 6.494636 5.717346 2.946312 20 H 2.209527 3.645496 5.990480 5.062603 3.470671 21 C 3.125424 2.130574 4.853635 5.503897 2.976244 22 H 4.074727 2.941427 5.658347 6.508007 3.547781 23 H 3.524991 2.196711 4.974740 5.861916 3.926843 11 12 13 14 15 11 C 0.000000 12 C 2.888590 0.000000 13 C 2.605483 1.512070 0.000000 14 H 3.939373 1.138464 2.097716 0.000000 15 H 3.571702 2.266643 1.094124 2.335106 0.000000 16 H 2.262112 3.573345 2.301091 4.304276 2.644273 17 H 1.138086 3.937159 3.467049 4.920856 4.284609 18 C 1.521863 2.585163 2.957903 3.461415 3.875182 19 H 2.153258 3.302949 3.457184 3.975273 4.171678 20 H 2.153766 3.353968 3.948121 4.239695 4.924925 21 C 2.584347 1.521367 2.545489 2.141422 3.346964 22 H 3.349600 2.150882 2.990541 2.252254 3.496265 23 H 3.306870 2.155824 3.469086 2.636935 4.293418 16 17 18 19 20 16 H 0.000000 17 H 2.327392 0.000000 18 C 3.340445 2.136544 0.000000 19 H 3.456164 2.266156 1.123932 0.000000 20 H 4.280448 2.601297 1.125214 1.798560 0.000000 21 C 3.915199 3.470463 1.512168 2.154269 2.154231 22 H 4.305301 4.040696 2.151655 2.230495 2.841419 23 H 4.928243 4.209320 2.156449 2.890525 2.235971 21 22 23 21 C 0.000000 22 H 1.124567 0.000000 23 H 1.124937 1.797930 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 -1.569489 1.173169 -0.101680 2 6 0 -0.247978 0.719961 0.334364 3 6 0 -0.256196 -0.716164 0.338519 4 6 0 -1.596569 -1.147157 -0.087632 5 8 0 -2.358321 0.015969 -0.336739 6 1 0 0.680736 1.793289 -0.881673 7 1 0 0.570569 -1.789068 -0.880077 8 8 0 -2.161936 -2.213330 -0.257365 9 8 0 -2.124996 2.241322 -0.289069 10 6 0 0.922105 0.778493 1.240395 11 6 0 1.356514 1.441078 -0.047192 12 6 0 1.288572 -1.446709 -0.052105 13 6 0 0.914496 -0.774948 1.249879 14 1 0 1.659104 -2.473814 0.270172 15 1 0 1.013768 -1.318610 2.194169 16 1 0 1.006956 1.325637 2.184765 17 1 0 1.769413 2.445756 0.292479 18 6 0 2.508911 0.726559 -0.738213 19 1 0 3.462941 1.033250 -0.229301 20 1 0 2.576377 1.115193 -1.792025 21 6 0 2.446487 -0.783658 -0.782963 22 1 0 3.402765 -1.192860 -0.355487 23 1 0 2.418278 -1.114210 -1.857869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3116609 0.8059896 0.5880874 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 467.6839968297 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) = 0.166012787214 A.U. after 14 cycles Convg = 0.7521D-08 -V/T = 1.0035 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 -0.002030695 0.000999454 0.003599390 2 6 0.085635014 -0.062735612 -0.053038445 3 6 0.085715101 -0.059912498 0.049011489 4 6 -0.001640156 0.000884504 -0.003457956 5 8 -0.001715348 0.000794219 0.000108082 6 1 0.001824103 -0.008116504 -0.001333377 7 1 0.000386165 -0.001885136 0.002597999 8 8 0.000093635 0.000208864 0.000447696 9 8 0.000023208 0.000318740 -0.000573348 10 6 -0.005521850 -0.004826240 0.007307043 11 6 -0.077833232 0.072115205 0.043299036 12 6 -0.079769539 0.061420424 -0.043351445 13 6 -0.002099847 -0.001957649 -0.004906562 14 1 -0.000044124 -0.000467928 -0.001696187 15 1 0.000055538 0.000631122 0.000643176 16 1 0.000392729 0.001111095 -0.000945500 17 1 -0.000257263 -0.001106111 0.002038957 18 6 -0.002166275 0.000281852 -0.000741335 19 1 0.000499556 0.000455835 -0.000792810 20 1 0.000074164 0.000770630 -0.000260609 21 6 -0.002149096 0.000323531 0.001114227 22 1 0.000270020 0.000250557 0.000649795 23 1 0.000258192 0.000441647 0.000280684 ------------------------------------------------------------------- Cartesian Forces: Max 0.085715101 RMS 0.027676601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053234603 RMS 0.007762819 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -2.20D-03 DEPred=-1.98D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D+00 1.1536D+00 Trust test= 1.11D+00 RLast= 3.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.00881 0.00925 0.00967 0.01445 Eigenvalues --- 0.01599 0.02173 0.02350 0.02921 0.02941 Eigenvalues --- 0.03282 0.03863 0.04158 0.05016 0.05040 Eigenvalues --- 0.05289 0.05521 0.05852 0.06038 0.06452 Eigenvalues --- 0.07293 0.07476 0.08012 0.08774 0.09210 Eigenvalues --- 0.09246 0.09567 0.09743 0.11504 0.12514 Eigenvalues --- 0.14176 0.14814 0.15971 0.16780 0.19980 Eigenvalues --- 0.22564 0.24974 0.25192 0.25643 0.27724 Eigenvalues --- 0.28614 0.30687 0.30982 0.31012 0.31013 Eigenvalues --- 0.31138 0.31218 0.31871 0.33335 0.33527 Eigenvalues --- 0.33686 0.33810 0.35019 0.35368 0.39723 Eigenvalues --- 0.42991 0.45492 0.51568 0.78669 0.96944 Eigenvalues --- 0.994721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16711675D-03 EMin= 7.70959084D-03 Quartic linear search produced a step of 0.35624. Iteration 1 RMS(Cart)= 0.02078366 RMS(Int)= 0.00046254 Iteration 2 RMS(Cart)= 0.00038189 RMS(Int)= 0.00021970 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021970 Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00001820 RMS(Int)= 0.00003532 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00003988 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00004288 Iteration 5 RMS(Cart)= 0.00000292 RMS(Int)= 0.00004463 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00004562 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76567 -0.00091 0.00251 -0.00733 -0.00464 2.76103 R2 2.68356 -0.00246 0.00294 -0.00018 0.00239 2.68595 R3 2.30256 -0.00064 -0.00010 -0.00146 -0.00156 2.30100 R4 2.71394 -0.00688 -0.00502 -0.01136 -0.01583 2.69811 R5 3.53196 0.01549 0.00680 -0.01273 -0.00587 3.52609 R6 2.79872 0.01768 0.00116 -0.01177 -0.01045 2.78826 R7 3.40150 0.05323 0.00000 0.00000 0.00000 3.40150 R8 2.77986 -0.00047 0.00110 -0.00558 -0.00437 2.77549 R9 3.44306 0.01920 0.00711 -0.00431 0.00293 3.44599 R10 3.31246 0.04814 0.00000 0.00000 0.00000 3.31246 R11 2.80582 0.01814 0.00360 -0.01029 -0.00651 2.79931 R12 2.66926 -0.00236 0.00360 -0.00049 0.00270 2.67196 R13 2.30297 -0.00047 -0.00013 -0.00117 -0.00130 2.30167 R14 4.46841 0.00186 -0.00480 -0.00658 -0.01125 4.45716 R15 2.13555 0.01380 -0.00932 0.01289 0.00391 2.13946 R16 2.16971 0.00992 -0.01713 0.00462 -0.01227 2.15744 R17 2.85693 0.01731 -0.00558 -0.00848 -0.01374 2.84320 R18 2.93567 0.00496 0.00309 0.00834 0.01107 2.94674 R19 2.06871 0.00044 0.00038 0.00010 0.00048 2.06919 R20 2.15067 0.00131 0.00101 0.00285 0.00386 2.15453 R21 2.87590 0.00329 -0.00196 0.00188 -0.00002 2.87589 R22 2.85740 0.01962 -0.00208 -0.00130 -0.00304 2.85436 R23 2.15139 0.00131 0.00139 0.00283 0.00422 2.15561 R24 2.87497 0.00459 0.00060 0.00308 0.00387 2.87884 R25 2.06759 0.00011 -0.00013 -0.00141 -0.00155 2.06605 R26 2.12392 0.00010 0.00065 -0.00049 0.00016 2.12408 R27 2.12635 -0.00057 -0.00027 -0.00342 -0.00369 2.12265 R28 2.85758 0.00309 0.00371 -0.01037 -0.00638 2.85120 R29 2.12512 -0.00006 0.00062 -0.00112 -0.00050 2.12463 R30 2.12582 -0.00054 -0.00031 -0.00327 -0.00358 2.12224 A1 1.87397 0.00057 -0.00119 -0.00470 -0.00577 1.86820 A2 2.38759 -0.00024 0.00042 0.00367 0.00382 2.39141 A3 2.02156 -0.00031 0.00076 0.00141 0.00188 2.02344 A4 1.88111 0.00032 0.00130 0.00409 0.00496 1.88606 A5 1.64787 0.00793 -0.00460 -0.01244 -0.01648 1.63139 A6 2.65390 -0.00102 0.00644 0.00331 0.00900 2.66290 A7 2.18828 -0.00261 -0.00405 -0.01030 -0.01471 2.17357 A8 1.61308 0.00194 0.00197 0.00279 0.00460 1.61768 A9 1.87272 0.00010 0.00180 0.00310 0.00463 1.87734 A10 2.19484 -0.00200 -0.00544 -0.01449 -0.02015 2.17469 A11 1.60766 0.00179 0.00086 0.00456 0.00528 1.61294 A12 1.61799 0.00766 -0.00127 -0.00925 -0.01011 1.60788 A13 2.65653 -0.00103 0.00613 0.00219 0.00763 2.66416 A14 1.60023 -0.00879 -0.00638 0.00398 -0.00243 1.59781 A15 1.87677 0.00048 -0.00107 -0.00488 -0.00593 1.87084 A16 2.37370 -0.00017 0.00110 0.00361 0.00446 2.37817 A17 2.03270 -0.00031 0.00000 0.00147 0.00123 2.03392 A18 1.92011 -0.00146 -0.00072 0.00279 0.00168 1.92179 A19 1.20008 0.01800 -0.00149 0.00342 0.00182 1.20190 A20 1.18733 0.01446 -0.00042 0.00105 0.00043 1.18777 A21 1.29045 0.01426 0.00121 0.00538 0.00649 1.29694 A22 1.53113 -0.00177 -0.00110 -0.00234 -0.00327 1.52786 A23 2.22526 -0.00477 0.00152 0.00007 0.00150 2.22676 A24 2.01987 -0.00085 -0.00195 -0.00967 -0.01184 2.00803 A25 2.17438 -0.00109 0.00326 0.01167 0.01501 2.18940 A26 2.03182 -0.00269 0.00077 -0.00180 -0.00141 2.03041 A27 2.08678 -0.00266 -0.00010 0.00261 0.00270 2.08948 A28 2.08852 0.00191 -0.00112 -0.00208 -0.00310 2.08542 A29 1.73372 0.00464 -0.01079 -0.00682 -0.01767 1.71605 A30 1.83781 0.01171 0.00900 0.00838 0.01807 1.85588 A31 1.81002 0.00379 0.00372 0.01383 0.01782 1.82784 A32 1.98071 0.00690 -0.01164 -0.00485 -0.01702 1.96369 A33 1.84966 -0.00181 0.00095 -0.00056 0.00071 1.85037 A34 2.21267 -0.01702 0.00974 -0.00388 0.00573 2.21840 A35 1.70990 0.00371 -0.00774 -0.00331 -0.01106 1.69883 A36 1.83328 0.00918 0.00693 0.00551 0.01287 1.84616 A37 1.81067 0.00355 0.00241 0.00774 0.01030 1.82097 A38 1.99141 0.00356 -0.01217 -0.00399 -0.01659 1.97482 A39 1.85612 -0.00170 -0.00038 -0.00179 -0.00199 1.85414 A40 1.53131 -0.00196 -0.00174 -0.00500 -0.00660 1.52471 A41 1.24942 0.01134 -0.00036 0.00291 0.00242 1.25184 A42 2.24076 -0.00492 0.00185 -0.00104 0.00071 2.24147 A43 2.02393 -0.00167 -0.00070 -0.00796 -0.00906 2.01487 A44 2.09636 0.00345 -0.00044 0.00074 0.00038 2.09675 A45 2.09433 -0.00376 0.00119 0.00746 0.00892 2.10325 A46 1.88499 -0.00027 -0.00375 -0.00071 -0.00438 1.88061 A47 1.88440 0.00095 -0.00062 0.00648 0.00603 1.89043 A48 2.03876 -0.00034 -0.00091 -0.00378 -0.00525 2.03352 A49 1.85347 0.00007 0.00101 0.00420 0.00514 1.85861 A50 1.89754 0.00157 -0.00032 -0.00548 -0.00579 1.89175 A51 1.89621 -0.00195 0.00480 0.00014 0.00517 1.90138 A52 2.04033 0.00176 -0.00041 -0.00143 -0.00225 2.03807 A53 1.88179 -0.00007 -0.00407 -0.00093 -0.00490 1.87689 A54 1.88797 -0.00063 -0.00099 0.00387 0.00299 1.89096 A55 1.89342 0.00009 0.00051 -0.00513 -0.00459 1.88883 A56 1.89945 -0.00163 0.00411 -0.00005 0.00422 1.90368 A57 1.85211 0.00039 0.00096 0.00428 0.00518 1.85730 D1 0.01291 0.00005 -0.00265 -0.01927 -0.02189 -0.00898 D2 2.27119 0.00105 -0.00891 -0.03519 -0.04420 2.22699 D3 -2.33229 -0.00462 -0.02583 -0.04767 -0.07388 -2.40618 D4 3.14149 0.00094 -0.01070 0.02091 0.01036 -3.13134 D5 -0.88341 0.00194 -0.01696 0.00499 -0.01195 -0.89536 D6 0.79629 -0.00373 -0.03388 -0.00748 -0.04163 0.75465 D7 -0.01302 -0.00017 0.00575 0.03312 0.03876 0.02573 D8 3.13846 -0.00084 0.01187 0.00253 0.01428 -3.13044 D9 -0.00803 0.00010 -0.00123 -0.00096 -0.00217 -0.01020 D10 1.85192 0.00941 -0.00437 -0.01861 -0.02249 1.82943 D11 -2.79758 -0.00032 -0.01215 -0.01159 -0.02341 -2.82099 D12 -1.91183 -0.00941 0.00634 0.01844 0.02427 -1.88756 D13 -0.05188 -0.00010 0.00320 0.00080 0.00395 -0.04793 D14 1.58180 -0.00984 -0.00458 0.00781 0.00303 1.58484 D15 2.79168 0.00101 0.01118 0.01110 0.02197 2.81365 D16 -1.63156 0.01032 0.00804 -0.00655 0.00165 -1.62991 D17 0.00213 0.00059 0.00026 0.00047 0.00073 0.00286 D18 2.82938 0.00174 -0.00109 -0.00932 -0.01051 2.81887 D19 -1.43800 0.00757 -0.00504 -0.01864 -0.02334 -1.46134 D20 -1.82772 -0.00140 0.02204 0.02435 0.04639 -1.78134 D21 2.39001 0.00370 0.02108 0.02652 0.04805 2.43806 D22 0.18340 0.00520 0.02283 0.03148 0.05451 0.23791 D23 2.06341 -0.00567 0.00071 -0.00261 -0.00234 2.06108 D24 -0.00204 -0.00057 -0.00025 -0.00044 -0.00068 -0.00271 D25 -2.20865 0.00093 0.00150 0.00452 0.00579 -2.20286 D26 0.00019 -0.00021 0.00468 0.02092 0.02551 0.02570 D27 -3.13502 -0.00054 0.01345 -0.02064 -0.00731 3.14085 D28 -2.24881 -0.00141 0.01062 0.03984 0.05046 -2.19835 D29 0.89916 -0.00175 0.01939 -0.00172 0.01764 0.91680 D30 2.31017 0.00328 0.02441 0.04829 0.07297 2.38314 D31 -0.82504 0.00294 0.03318 0.00674 0.04015 -0.78490 D32 1.46289 -0.00505 0.00278 0.01747 0.02006 1.48295 D33 -2.83707 0.00052 0.00203 0.00867 0.01094 -2.82614 D34 -0.17459 -0.00074 0.00691 0.01009 0.01685 -0.15774 D35 -0.00203 -0.00057 -0.00025 -0.00043 -0.00067 -0.00270 D36 -2.06770 0.00299 -0.00027 0.00680 0.00700 -2.06070 D37 2.22389 -0.00042 -0.00150 -0.00482 -0.00612 2.21777 D38 -2.35969 -0.00370 -0.01865 -0.02611 -0.04513 -2.40481 D39 1.85783 -0.00014 -0.01867 -0.01887 -0.03746 1.82037 D40 -0.13377 -0.00355 -0.01990 -0.03050 -0.05057 -0.18434 D41 2.19495 -0.00305 -0.00611 -0.01441 -0.02071 2.17424 D42 0.12928 0.00051 -0.00613 -0.00717 -0.01304 0.11624 D43 -1.86232 -0.00289 -0.00736 -0.01880 -0.02616 -1.88847 D44 0.00807 0.00024 -0.00650 -0.03370 -0.04006 -0.03199 D45 -3.13848 0.00050 -0.01332 -0.00144 -0.01467 3.13003 D46 -2.21426 0.00292 0.00636 0.00836 0.01468 -2.19957 D47 2.15740 0.00006 0.00646 0.00906 0.01541 2.17282 D48 0.21450 -0.00189 -0.00630 -0.01382 -0.02018 0.19432 D49 2.20135 -0.00211 -0.00504 -0.00824 -0.01338 2.18798 D50 -2.17270 -0.00046 -0.00623 -0.00991 -0.01617 -2.18887 D51 2.22710 -0.00332 -0.01417 -0.02204 -0.03626 2.19083 D52 -2.05746 -0.00001 -0.01626 -0.01681 -0.03308 -2.09054 D53 -2.67554 0.00364 -0.01509 -0.02109 -0.03595 -2.71149 D54 -0.67690 0.00694 -0.01718 -0.01586 -0.03277 -0.70968 D55 0.05592 -0.00471 -0.01651 -0.02485 -0.04133 0.01459 D56 2.05455 -0.00141 -0.01860 -0.01963 -0.03815 2.01641 D57 0.00197 0.00054 0.00024 0.00042 0.00065 0.00262 D58 1.19285 0.01277 -0.00094 0.00292 0.00201 1.19487 D59 -2.33792 0.00651 -0.00054 0.00520 0.00461 -2.33331 D60 -0.79371 -0.00468 -0.00466 0.00024 -0.00456 -0.79827 D61 0.39718 0.00756 -0.00584 0.00273 -0.00320 0.39398 D62 -3.13360 0.00130 -0.00544 0.00502 -0.00060 -3.13420 D63 -1.23369 -0.01530 -0.00038 -0.00482 -0.00527 -1.23896 D64 -0.04281 -0.00306 -0.00156 -0.00232 -0.00390 -0.04671 D65 2.70960 -0.00932 -0.00116 -0.00004 -0.00131 2.70830 D66 2.31847 -0.00580 0.00079 -0.00220 -0.00134 2.31713 D67 -2.77383 0.00643 -0.00039 0.00029 0.00003 -2.77380 D68 -0.02142 0.00017 0.00002 0.00257 0.00262 -0.01880 D69 2.39825 0.00955 0.01467 0.04120 0.05610 2.45436 D70 0.40094 0.00912 0.01571 0.03340 0.04928 0.45022 D71 -1.74088 0.01117 0.01049 0.03065 0.04128 -1.69959 D72 -1.40343 -0.00612 0.02367 0.03198 0.05543 -1.34800 D73 2.88244 -0.00654 0.02471 0.02418 0.04861 2.93105 D74 0.74062 -0.00449 0.01949 0.02143 0.04061 0.78124 D75 0.57142 0.00078 0.02287 0.04582 0.06868 0.64010 D76 -1.42589 0.00035 0.02391 0.03801 0.06185 -1.36404 D77 2.71548 0.00241 0.01870 0.03526 0.05385 2.76933 D78 -0.25817 0.00199 0.00744 0.01626 0.02383 -0.23433 D79 -1.61904 -0.00286 0.00941 0.01706 0.02635 -1.59269 D80 1.91125 0.00168 0.00939 0.01637 0.02579 1.93704 D81 -2.19833 0.00313 0.01048 0.01598 0.02650 -2.17183 D82 2.72398 -0.00171 0.01246 0.01678 0.02902 2.75300 D83 -0.02891 0.00283 0.01244 0.01608 0.02846 -0.00046 D84 2.07306 0.00129 0.01539 0.01532 0.03067 2.10374 D85 0.71219 -0.00355 0.01737 0.01612 0.03319 0.74538 D86 -2.04070 0.00099 0.01735 0.01543 0.03263 -2.00807 D87 1.83818 -0.00811 -0.00513 -0.01686 -0.02210 1.81608 D88 -2.30790 -0.00680 -0.00805 -0.02540 -0.03362 -2.34151 D89 -0.31198 -0.00670 -0.00951 -0.01893 -0.02856 -0.34055 D90 -0.65877 0.00380 -0.01494 -0.01289 -0.02756 -0.68633 D91 1.47835 0.00511 -0.01786 -0.02143 -0.03908 1.43926 D92 -2.80893 0.00521 -0.01932 -0.01497 -0.03403 -2.84296 D93 -2.64374 -0.00129 -0.01120 -0.01910 -0.03028 -2.67402 D94 -0.50663 0.00002 -0.01412 -0.02764 -0.04180 -0.54843 D95 1.48928 0.00012 -0.01558 -0.02117 -0.03674 1.45254 D96 -0.07039 0.00058 -0.00334 -0.00667 -0.00999 -0.08038 D97 -2.20147 -0.00066 0.00195 -0.00027 0.00175 -2.19972 D98 2.07386 -0.00031 -0.00159 -0.00257 -0.00415 2.06971 D99 2.06716 0.00125 -0.00930 -0.01481 -0.02417 2.04299 D100 -0.06391 0.00001 -0.00400 -0.00841 -0.01242 -0.07634 D101 -2.07178 0.00036 -0.00755 -0.01071 -0.01832 -2.09010 D102 -2.20609 0.00113 -0.00575 -0.01269 -0.01843 -2.22452 D103 1.94602 -0.00011 -0.00045 -0.00629 -0.00669 1.93934 D104 -0.06184 0.00024 -0.00400 -0.00859 -0.01259 -0.07443 Item Value Threshold Converged? Maximum Force 0.006228 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.115234 0.001800 NO RMS Displacement 0.020919 0.001200 NO Predicted change in Energy=-9.179209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401706 -1.669587 1.131293 2 6 0 -0.099440 -0.365359 0.704003 3 6 0 -0.111768 -0.341828 -0.723528 4 6 0 0.398960 -1.636553 -1.192574 5 8 0 0.672847 -2.417824 -0.046351 6 1 0 -1.624619 -0.474465 1.773403 7 1 0 -1.613004 -0.485956 -1.748621 8 8 0 0.604060 -2.162965 -2.271614 9 8 0 0.613970 -2.240502 2.185637 10 6 0 -0.170087 1.105433 0.798016 11 6 0 -1.419494 0.594732 1.462735 12 6 0 -1.426676 0.589453 -1.413686 13 6 0 -0.179624 1.137474 -0.760974 14 1 0 -1.437334 1.068354 -2.448931 15 1 0 0.468460 1.834006 -1.299625 16 1 0 0.502756 1.772660 1.346693 17 1 0 -1.410840 1.069055 2.499477 18 6 0 -2.686567 1.093591 0.783248 19 1 0 -2.848491 2.159715 1.100379 20 1 0 -3.556368 0.506263 1.183502 21 6 0 -2.709440 1.036724 -0.724298 22 1 0 -2.962212 2.061730 -1.110988 23 1 0 -3.542336 0.359068 -1.053376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461073 0.000000 3 C 2.338153 1.427779 0.000000 4 C 2.324103 2.336952 1.468727 0.000000 5 O 1.421345 2.317773 2.320334 1.413940 0.000000 6 H 2.438568 1.865928 2.922495 3.773902 3.516603 7 H 3.708632 2.884577 1.823541 2.383498 3.443103 8 O 3.444437 3.546914 2.495099 1.217991 2.240866 9 O 1.217638 2.494064 3.548930 3.438502 2.239794 10 C 2.852851 1.475486 2.100730 3.435805 3.719790 11 C 2.924681 1.799997 2.714229 3.916130 3.966197 12 C 3.863051 2.675412 1.752880 2.887376 3.914246 13 C 3.434852 2.100260 1.481331 2.866403 3.725257 14 H 4.867894 3.713016 2.592827 3.502418 4.730612 15 H 4.264854 3.028901 2.324393 3.472905 4.437401 16 H 3.450460 2.312318 3.022336 4.252221 4.419237 17 H 3.557725 2.645947 3.750459 4.922086 4.793883 18 C 4.158571 2.971201 3.310648 4.569249 4.929901 19 H 5.022777 3.753717 4.132071 5.496838 5.888011 20 H 4.517012 3.597220 4.027567 5.087437 5.286689 21 C 4.521789 3.289070 2.940801 4.126481 4.881945 22 H 5.501499 4.168982 3.748632 4.998142 5.866302 23 H 4.944056 3.932773 3.516938 4.419920 5.147135 6 7 8 9 10 6 H 0.000000 7 H 3.522062 0.000000 8 O 4.917337 2.828650 0.000000 9 O 2.880989 4.849354 4.457936 0.000000 10 C 2.358627 3.331650 4.550205 3.706146 0.000000 11 C 1.132154 3.393839 5.064092 3.563160 1.504555 12 C 3.365804 1.141667 3.526435 5.012784 2.595550 13 C 3.333080 2.380242 3.713367 4.552255 1.559348 14 H 4.499275 1.713818 3.826246 6.052735 3.485679 15 H 4.376473 3.149018 4.115693 5.363752 2.310553 16 H 3.123680 4.377072 5.347107 4.101422 1.094968 17 H 1.719110 4.528274 6.104841 3.892495 2.106124 18 C 2.137040 3.171414 5.546672 4.896571 2.516551 19 H 2.981565 4.079560 6.478890 5.703361 2.894267 20 H 2.245321 3.654929 6.030901 5.093202 3.460420 21 C 3.114329 2.137747 4.859165 5.500272 2.961499 22 H 4.067081 2.952565 5.649194 6.493536 3.514933 23 H 3.516119 2.218051 5.003734 5.875700 3.918772 11 12 13 14 15 11 C 0.000000 12 C 2.876435 0.000000 13 C 2.603215 1.510464 0.000000 14 H 3.940276 1.140698 2.106137 0.000000 15 H 3.568025 2.270124 1.093304 2.353546 0.000000 16 H 2.257437 3.569647 2.304639 4.320504 2.647251 17 H 1.140127 3.942475 3.485845 4.948479 4.306982 18 C 1.521854 2.582246 2.944709 3.465285 3.852372 19 H 2.150002 3.287522 3.410640 3.972410 4.107100 20 H 2.156857 3.359746 3.947381 4.242738 4.912033 21 C 2.577293 1.523414 2.532088 2.143272 3.326516 22 H 3.340077 2.148742 2.952889 2.258792 3.443392 23 H 3.300426 2.158452 3.463993 2.623299 4.280487 16 17 18 19 20 16 H 0.000000 17 H 2.342183 0.000000 18 C 3.309137 2.138580 0.000000 19 H 3.382505 2.283387 1.124017 0.000000 20 H 4.255218 2.579112 1.123259 1.800529 0.000000 21 C 3.892147 3.475649 1.508792 2.147066 2.153689 22 H 4.257905 4.053099 2.145088 2.216456 2.834992 23 H 4.911348 4.203584 2.155238 2.891784 2.241760 21 22 23 21 C 0.000000 22 H 1.124303 0.000000 23 H 1.123043 1.799700 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 -1.567376 1.177394 -0.089463 2 6 0 -0.253027 0.714897 0.350218 3 6 0 -0.264341 -0.712834 0.353368 4 6 0 -1.600854 -1.146418 -0.074295 5 8 0 -2.348224 0.020186 -0.356606 6 1 0 0.658231 1.762807 -0.896050 7 1 0 0.549927 -1.757587 -0.899931 8 8 0 -2.165857 -2.210775 -0.251551 9 8 0 -2.115541 2.246744 -0.286054 10 6 0 0.930511 0.776607 1.229131 11 6 0 1.345985 1.432728 -0.059500 12 6 0 1.271280 -1.442706 -0.072946 13 6 0 0.920565 -0.782674 1.239631 14 1 0 1.620957 -2.487914 0.221091 15 1 0 1.033438 -1.325951 2.181663 16 1 0 1.033456 1.321287 2.173420 17 1 0 1.734031 2.459190 0.249831 18 6 0 2.517468 0.723426 -0.723243 19 1 0 3.452120 1.015355 -0.171322 20 1 0 2.626005 1.122630 -1.767545 21 6 0 2.448643 -0.782749 -0.779390 22 1 0 3.390766 -1.194923 -0.324885 23 1 0 2.444920 -1.110144 -1.853645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3155449 0.8081335 0.5888931 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 468.0945114591 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) = 0.164975256326 A.U. after 14 cycles Convg = 0.7919D-08 -V/T = 1.0035 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 -0.004270395 -0.001920194 0.001329795 2 6 0.088257547 -0.063132112 -0.046043895 3 6 0.088005034 -0.058829723 0.041361527 4 6 -0.004116901 -0.002091802 -0.001526202 5 8 0.001710916 0.000384378 0.000104035 6 1 0.000068335 -0.006974244 -0.003310310 7 1 -0.001143263 -0.004905505 0.003104881 8 8 0.001277095 -0.000016572 -0.000376608 9 8 0.001249804 -0.000177432 0.000539648 10 6 -0.001062698 0.001145149 0.005926047 11 6 -0.083162326 0.069337112 0.048140592 12 6 -0.082589743 0.064451748 -0.045128200 13 6 -0.001427782 -0.000174496 -0.003381833 14 1 0.000541713 0.000086435 -0.000298848 15 1 -0.000100486 0.001005584 0.000363579 16 1 0.000451515 0.001207714 -0.001046280 17 1 0.000445794 -0.000252030 0.000381826 18 6 -0.001865736 0.000271687 0.001663046 19 1 0.000064823 0.000442079 0.000049871 20 1 -0.000406648 0.000175253 0.000154683 21 6 -0.001371806 -0.000190289 -0.001829015 22 1 -0.000254875 0.000319052 -0.000047264 23 1 -0.000299916 -0.000161791 -0.000131076 ------------------------------------------------------------------- Cartesian Forces: Max 0.088257547 RMS 0.027996184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055477959 RMS 0.008061999 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.04D-03 DEPred=-9.18D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D+00 9.5811D-01 Trust test= 1.13D+00 RLast= 3.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00497 0.00822 0.00925 0.01244 0.01492 Eigenvalues --- 0.01543 0.02105 0.02334 0.02936 0.02985 Eigenvalues --- 0.03293 0.03794 0.04159 0.04886 0.05031 Eigenvalues --- 0.05265 0.05539 0.05800 0.06164 0.06461 Eigenvalues --- 0.07225 0.07548 0.08048 0.08637 0.09158 Eigenvalues --- 0.09231 0.09565 0.09813 0.11628 0.12386 Eigenvalues --- 0.14505 0.15233 0.15975 0.16657 0.21935 Eigenvalues --- 0.21980 0.24962 0.25241 0.25428 0.27881 Eigenvalues --- 0.29105 0.30589 0.30963 0.31011 0.31012 Eigenvalues --- 0.31127 0.31298 0.31839 0.33300 0.33556 Eigenvalues --- 0.33681 0.34479 0.35075 0.35525 0.39713 Eigenvalues --- 0.42981 0.44857 0.52502 0.77515 0.96952 Eigenvalues --- 0.997911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.23017806D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44847 -0.44847 Iteration 1 RMS(Cart)= 0.03392728 RMS(Int)= 0.00116120 Iteration 2 RMS(Cart)= 0.00097127 RMS(Int)= 0.00050761 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00050761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050761 Iteration 1 RMS(Cart)= 0.00008136 RMS(Int)= 0.00007701 Iteration 2 RMS(Cart)= 0.00004404 RMS(Int)= 0.00008603 Iteration 3 RMS(Cart)= 0.00002387 RMS(Int)= 0.00009711 Iteration 4 RMS(Cart)= 0.00001295 RMS(Int)= 0.00010438 Iteration 5 RMS(Cart)= 0.00000704 RMS(Int)= 0.00010862 Iteration 6 RMS(Cart)= 0.00000384 RMS(Int)= 0.00011101 Iteration 7 RMS(Cart)= 0.00000209 RMS(Int)= 0.00011233 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00011306 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00011345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76103 0.00208 -0.00208 0.00358 0.00177 2.76280 R2 2.68595 -0.00149 0.00107 0.00259 0.00292 2.68887 R3 2.30100 0.00077 -0.00070 -0.00057 -0.00127 2.29974 R4 2.69811 -0.00353 -0.00710 -0.00610 -0.01220 2.68591 R5 3.52609 0.01552 -0.00263 -0.01704 -0.01939 3.50671 R6 2.78826 0.02125 -0.00469 0.00022 -0.00425 2.78401 R7 3.40150 0.05548 0.00000 0.00000 0.00000 3.40150 R8 2.77549 0.00216 -0.00196 0.00396 0.00229 2.77778 R9 3.44599 0.01958 0.00132 -0.00306 -0.00124 3.44475 R10 3.31246 0.04994 0.00000 0.00000 0.00000 3.31246 R11 2.79931 0.02173 -0.00292 0.00028 -0.00224 2.79707 R12 2.67196 -0.00142 0.00121 0.00261 0.00308 2.67504 R13 2.30167 0.00056 -0.00058 -0.00063 -0.00121 2.30046 R14 4.45716 0.00317 -0.00505 -0.00209 -0.00702 4.45014 R15 2.13946 0.01239 0.00176 0.01322 0.01588 2.15534 R16 2.15744 0.01258 -0.00550 -0.00060 -0.00537 2.15207 R17 2.84320 0.01993 -0.00616 -0.01197 -0.01723 2.82596 R18 2.94674 0.00637 0.00497 0.01631 0.02056 2.96730 R19 2.06919 0.00049 0.00021 0.00041 0.00062 2.06981 R20 2.15453 0.00025 0.00173 0.00116 0.00289 2.15742 R21 2.87589 0.00360 -0.00001 0.00315 0.00327 2.87916 R22 2.85436 0.01998 -0.00136 -0.00122 -0.00172 2.85265 R23 2.15561 0.00030 0.00189 0.00181 0.00371 2.15931 R24 2.87884 0.00452 0.00173 0.00492 0.00707 2.88591 R25 2.06605 0.00040 -0.00069 -0.00171 -0.00240 2.06364 R26 2.12408 0.00042 0.00007 0.00102 0.00109 2.12518 R27 2.12265 0.00028 -0.00166 -0.00239 -0.00405 2.11860 R28 2.85120 0.00694 -0.00286 0.00055 -0.00169 2.84952 R29 2.12463 0.00036 -0.00022 0.00039 0.00017 2.12479 R30 2.12224 0.00036 -0.00161 -0.00193 -0.00354 2.11871 A1 1.86820 0.00106 -0.00259 -0.00190 -0.00479 1.86342 A2 2.39141 -0.00021 0.00171 0.00528 0.00530 2.39671 A3 2.02344 -0.00085 0.00084 -0.00181 -0.00261 2.02084 A4 1.88606 -0.00041 0.00222 0.00231 0.00397 1.89004 A5 1.63139 0.00891 -0.00739 -0.01520 -0.02176 1.60963 A6 2.66290 -0.00004 0.00404 0.01384 0.01649 2.67940 A7 2.17357 -0.00345 -0.00660 -0.02895 -0.03647 2.13709 A8 1.61768 0.00169 0.00206 0.00319 0.00497 1.62265 A9 1.87734 -0.00036 0.00208 0.00162 0.00334 1.88068 A10 2.17469 -0.00221 -0.00904 -0.03341 -0.04301 2.13168 A11 1.61294 0.00117 0.00237 0.00483 0.00688 1.61982 A12 1.60788 0.00786 -0.00454 -0.01073 -0.01472 1.59316 A13 2.66416 0.00014 0.00342 0.01287 0.01499 2.67915 A14 1.59781 -0.00877 -0.00109 0.00294 0.00177 1.59957 A15 1.87084 0.00098 -0.00266 -0.00145 -0.00451 1.86633 A16 2.37817 -0.00017 0.00200 0.00563 0.00582 2.38399 A17 2.03392 -0.00078 0.00055 -0.00191 -0.00312 2.03081 A18 1.92179 -0.00122 0.00076 0.00152 0.00224 1.92404 A19 1.20190 0.01921 0.00082 0.00507 0.00556 1.20746 A20 1.18777 0.01491 0.00020 0.00127 0.00115 1.18892 A21 1.29694 0.01365 0.00291 0.00324 0.00587 1.30280 A22 1.52786 -0.00151 -0.00147 -0.00324 -0.00438 1.52347 A23 2.22676 -0.00474 0.00067 0.00503 0.00559 2.23235 A24 2.00803 -0.00159 -0.00531 -0.02549 -0.03125 1.97678 A25 2.18940 -0.00028 0.00673 0.02872 0.03568 2.22508 A26 2.03041 -0.00310 -0.00063 -0.00654 -0.00786 2.02255 A27 2.08948 -0.00219 0.00121 0.00669 0.00818 2.09766 A28 2.08542 0.00185 -0.00139 -0.00307 -0.00426 2.08116 A29 1.71605 0.00559 -0.00792 -0.00668 -0.01480 1.70125 A30 1.85588 0.01026 0.00810 0.00231 0.01200 1.86788 A31 1.82784 0.00320 0.00799 0.01807 0.02648 1.85432 A32 1.96369 0.00795 -0.00763 -0.01020 -0.01837 1.94532 A33 1.85037 -0.00185 0.00032 0.00123 0.00205 1.85243 A34 2.21840 -0.01722 0.00257 0.00525 0.00699 2.22539 A35 1.69883 0.00446 -0.00496 -0.00167 -0.00665 1.69218 A36 1.84616 0.00771 0.00577 -0.00103 0.00555 1.85171 A37 1.82097 0.00293 0.00462 0.00802 0.01294 1.83390 A38 1.97482 0.00513 -0.00744 -0.00815 -0.01592 1.95890 A39 1.85414 -0.00173 -0.00089 -0.00160 -0.00219 1.85195 A40 1.52471 -0.00135 -0.00296 -0.00478 -0.00747 1.51724 A41 1.25184 0.01114 0.00108 0.00027 0.00101 1.25285 A42 2.24147 -0.00501 0.00032 0.00301 0.00319 2.24466 A43 2.01487 -0.00150 -0.00406 -0.01285 -0.01757 1.99730 A44 2.09675 0.00305 0.00017 0.00018 0.00051 2.09726 A45 2.10325 -0.00361 0.00400 0.01136 0.01577 2.11901 A46 1.88061 -0.00024 -0.00196 -0.00407 -0.00598 1.87463 A47 1.89043 0.00081 0.00270 0.00597 0.00906 1.89950 A48 2.03352 -0.00076 -0.00235 -0.01060 -0.01393 2.01959 A49 1.85861 -0.00017 0.00231 0.00495 0.00715 1.86576 A50 1.89175 0.00178 -0.00260 -0.00117 -0.00374 1.88801 A51 1.90138 -0.00136 0.00232 0.00612 0.00882 1.91020 A52 2.03807 0.00141 -0.00101 -0.00679 -0.00847 2.02960 A53 1.87689 0.00001 -0.00220 -0.00280 -0.00483 1.87206 A54 1.89096 -0.00073 0.00134 0.00166 0.00317 1.89413 A55 1.88883 0.00027 -0.00206 -0.00143 -0.00347 1.88536 A56 1.90368 -0.00117 0.00189 0.00549 0.00767 1.91134 A57 1.85730 0.00015 0.00232 0.00479 0.00704 1.86434 D1 -0.00898 0.00071 -0.00982 0.04024 0.03041 0.02143 D2 2.22699 0.00089 -0.01982 0.00204 -0.01809 2.20890 D3 -2.40618 -0.00357 -0.03313 -0.01350 -0.04735 -2.45353 D4 -3.13134 0.00050 0.00465 -0.07220 -0.06736 3.08448 D5 -0.89536 0.00068 -0.00536 -0.11040 -0.11586 -1.01123 D6 0.75465 -0.00378 -0.01867 -0.12594 -0.14512 0.60953 D7 0.02573 -0.00129 0.01738 -0.06474 -0.04738 -0.02165 D8 -3.13044 -0.00113 0.00640 0.02060 0.02630 -3.10414 D9 -0.01020 0.00009 -0.00098 -0.00222 -0.00316 -0.01336 D10 1.82943 0.00904 -0.01009 -0.03242 -0.04107 1.78836 D11 -2.82099 -0.00102 -0.01050 -0.02833 -0.03815 -2.85914 D12 -1.88756 -0.00954 0.01089 0.03240 0.04183 -1.84572 D13 -0.04793 -0.00059 0.00177 0.00220 0.00392 -0.04400 D14 1.58484 -0.01065 0.00136 0.00629 0.00684 1.59168 D15 2.81365 0.00157 0.00985 0.02569 0.03485 2.84850 D16 -1.62991 0.01052 0.00074 -0.00452 -0.00306 -1.63297 D17 0.00286 0.00046 0.00033 -0.00042 -0.00014 0.00271 D18 2.81887 0.00217 -0.00471 -0.01988 -0.02518 2.79369 D19 -1.46134 0.00731 -0.01047 -0.04000 -0.04924 -1.51058 D20 -1.78134 -0.00220 0.02080 0.04369 0.06454 -1.71680 D21 2.43806 0.00329 0.02155 0.05015 0.07252 2.51058 D22 0.23791 0.00456 0.02445 0.05476 0.07955 0.31746 D23 2.06108 -0.00594 -0.00105 -0.00604 -0.00783 2.05324 D24 -0.00271 -0.00045 -0.00030 0.00042 0.00016 -0.00256 D25 -2.20286 0.00082 0.00260 0.00503 0.00719 -2.19568 D26 0.02570 -0.00085 0.01144 -0.03688 -0.02550 0.00020 D27 3.14085 0.00008 -0.00328 0.07926 0.07589 -3.06644 D28 -2.19835 -0.00170 0.02263 0.00359 0.02630 -2.17205 D29 0.91680 -0.00077 0.00791 0.11973 0.12769 1.04449 D30 2.38314 0.00216 0.03272 0.01436 0.04760 2.43074 D31 -0.78490 0.00308 0.01800 0.13050 0.14899 -0.63591 D32 1.48295 -0.00519 0.00900 0.03353 0.04164 1.52459 D33 -2.82614 -0.00036 0.00491 0.01616 0.02194 -2.80420 D34 -0.15774 -0.00036 0.00756 0.02813 0.03548 -0.12226 D35 -0.00270 -0.00045 -0.00030 0.00042 0.00016 -0.00255 D36 -2.06070 0.00316 0.00314 0.01242 0.01634 -2.04436 D37 2.21777 -0.00025 -0.00274 -0.00229 -0.00459 2.21318 D38 -2.40481 -0.00305 -0.02024 -0.04672 -0.06765 -2.47247 D39 1.82037 0.00056 -0.01680 -0.03471 -0.05147 1.76890 D40 -0.18434 -0.00285 -0.02268 -0.04942 -0.07240 -0.25674 D41 2.17424 -0.00321 -0.00929 -0.03259 -0.04242 2.13182 D42 0.11624 0.00040 -0.00585 -0.02058 -0.02624 0.09000 D43 -1.88847 -0.00301 -0.01173 -0.03529 -0.04716 -1.93564 D44 -0.03199 0.00135 -0.01796 0.06343 0.04555 0.01356 D45 3.13003 0.00063 -0.00658 -0.02645 -0.03234 3.09769 D46 -2.19957 0.00290 0.00659 0.02271 0.02930 -2.17027 D47 2.17282 0.00020 0.00691 0.02321 0.02949 2.20231 D48 0.19432 -0.00192 -0.00905 -0.03393 -0.04307 0.15125 D49 2.18798 -0.00231 -0.00600 -0.02212 -0.02818 2.15980 D50 -2.18887 -0.00081 -0.00725 -0.02464 -0.03152 -2.22040 D51 2.19083 -0.00332 -0.01626 -0.04445 -0.06074 2.13009 D52 -2.09054 0.00015 -0.01484 -0.03746 -0.05217 -2.14270 D53 -2.71149 0.00370 -0.01612 -0.04396 -0.05969 -2.77118 D54 -0.70968 0.00717 -0.01470 -0.03697 -0.05112 -0.76079 D55 0.01459 -0.00456 -0.01853 -0.05223 -0.07071 -0.05612 D56 2.01641 -0.00109 -0.01711 -0.04524 -0.06213 1.95427 D57 0.00262 0.00041 0.00029 -0.00041 -0.00016 0.00246 D58 1.19487 0.01268 0.00090 0.00043 0.00128 1.19615 D59 -2.33331 0.00623 0.00207 -0.00065 0.00124 -2.33207 D60 -0.79827 -0.00489 -0.00205 -0.00451 -0.00672 -0.80499 D61 0.39398 0.00737 -0.00143 -0.00367 -0.00528 0.38870 D62 -3.13420 0.00093 -0.00027 -0.00476 -0.00532 -3.13952 D63 -1.23896 -0.01494 -0.00236 -0.00376 -0.00615 -1.24511 D64 -0.04671 -0.00268 -0.00175 -0.00292 -0.00471 -0.05142 D65 2.70830 -0.00913 -0.00059 -0.00400 -0.00475 2.70355 D66 2.31713 -0.00569 -0.00060 0.00204 0.00162 2.31875 D67 -2.77380 0.00657 0.00001 0.00288 0.00306 -2.77074 D68 -0.01880 0.00012 0.00118 0.00180 0.00302 -0.01577 D69 2.45436 0.00927 0.02516 0.07015 0.09579 2.55015 D70 0.45022 0.00918 0.02210 0.06344 0.08593 0.53615 D71 -1.69959 0.01089 0.01851 0.05810 0.07698 -1.62261 D72 -1.34800 -0.00670 0.02486 0.05905 0.08352 -1.26448 D73 2.93105 -0.00678 0.02180 0.05234 0.07365 3.00470 D74 0.78124 -0.00507 0.01821 0.04700 0.06470 0.84594 D75 0.64010 0.00000 0.03080 0.07622 0.10698 0.74708 D76 -1.36404 -0.00009 0.02774 0.06951 0.09711 -1.26693 D77 2.76933 0.00162 0.02415 0.06417 0.08817 2.85750 D78 -0.23433 0.00227 0.01069 0.04129 0.05204 -0.18229 D79 -1.59269 -0.00300 0.01182 0.04118 0.05266 -1.54003 D80 1.93704 0.00189 0.01157 0.04496 0.05646 1.99350 D81 -2.17183 0.00319 0.01188 0.03335 0.04532 -2.12651 D82 2.75300 -0.00208 0.01301 0.03323 0.04595 2.79894 D83 -0.00046 0.00280 0.01276 0.03702 0.04975 0.04929 D84 2.10374 0.00104 0.01376 0.03444 0.04808 2.15182 D85 0.74538 -0.00422 0.01489 0.03432 0.04870 0.79408 D86 -2.00807 0.00066 0.01463 0.03811 0.05250 -1.95557 D87 1.81608 -0.00790 -0.00991 -0.02792 -0.03811 1.77797 D88 -2.34151 -0.00657 -0.01508 -0.03665 -0.05207 -2.39358 D89 -0.34055 -0.00676 -0.01281 -0.03166 -0.04475 -0.38530 D90 -0.68633 0.00428 -0.01236 -0.02617 -0.03806 -0.72439 D91 1.43926 0.00561 -0.01753 -0.03490 -0.05202 1.38724 D92 -2.84296 0.00542 -0.01526 -0.02992 -0.04470 -2.88766 D93 -2.67402 -0.00081 -0.01358 -0.03070 -0.04421 -2.71823 D94 -0.54843 0.00052 -0.01874 -0.03943 -0.05817 -0.60660 D95 1.45254 0.00033 -0.01648 -0.03444 -0.05085 1.40169 D96 -0.08038 0.00059 -0.00448 -0.01454 -0.01891 -0.09929 D97 -2.19972 -0.00062 0.00079 -0.00501 -0.00410 -2.20381 D98 2.06971 -0.00032 -0.00186 -0.01281 -0.01463 2.05508 D99 2.04299 0.00114 -0.01084 -0.02824 -0.03909 2.00391 D100 -0.07634 -0.00007 -0.00557 -0.01870 -0.02428 -0.10062 D101 -2.09010 0.00023 -0.00822 -0.02650 -0.03481 -2.12491 D102 -2.22452 0.00118 -0.00827 -0.01976 -0.02792 -2.25244 D103 1.93934 -0.00003 -0.00300 -0.01023 -0.01312 1.92622 D104 -0.07443 0.00027 -0.00564 -0.01803 -0.02365 -0.09807 Item Value Threshold Converged? Maximum Force 0.004472 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.178772 0.001800 NO RMS Displacement 0.034198 0.001200 NO Predicted change in Energy=-1.231738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394315 -1.673929 1.131594 2 6 0 -0.085790 -0.362364 0.699426 3 6 0 -0.094191 -0.336443 -0.721635 4 6 0 0.402119 -1.635977 -1.196613 5 8 0 0.695880 -2.409847 -0.048278 6 1 0 -1.639595 -0.520653 1.701494 7 1 0 -1.629752 -0.524374 -1.685813 8 8 0 0.664040 -2.143336 -2.271751 9 8 0 0.648054 -2.231929 2.182909 10 6 0 -0.190216 1.103502 0.803147 11 6 0 -1.429916 0.571548 1.448511 12 6 0 -1.438271 0.561246 -1.400007 13 6 0 -0.196002 1.139513 -0.766656 14 1 0 -1.458296 0.988836 -2.459458 15 1 0 0.437441 1.850265 -1.301555 16 1 0 0.466067 1.787715 1.351619 17 1 0 -1.431971 0.974452 2.516708 18 6 0 -2.684987 1.124544 0.784960 19 1 0 -2.776817 2.204229 1.085899 20 1 0 -3.579323 0.592676 1.202310 21 6 0 -2.715127 1.051795 -0.720881 22 1 0 -2.927408 2.083297 -1.114832 23 1 0 -3.565795 0.398454 -1.047276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462010 0.000000 3 C 2.337084 1.421322 0.000000 4 C 2.328529 2.335617 1.469937 0.000000 5 O 1.422890 2.315655 2.318755 1.415572 0.000000 6 H 2.406579 1.855669 2.879889 3.716392 3.476378 7 H 3.654601 2.845950 1.822884 2.367167 3.412492 8 O 3.446136 3.544291 2.498527 1.217349 2.239615 9 O 1.216968 2.496903 3.546853 3.440466 2.238780 10 C 2.857215 1.473236 2.099433 3.443057 3.722057 11 C 2.910399 1.799998 2.705206 3.902076 3.955768 12 C 3.842315 2.662683 1.752880 2.873360 3.899894 13 C 3.444892 2.101708 1.480148 2.871577 3.729541 14 H 4.839229 3.699738 2.576272 3.456236 4.690982 15 H 4.282758 3.028766 2.323926 3.488000 4.448151 16 H 3.469372 2.313599 3.020648 4.268400 4.430807 17 H 3.502540 2.627127 3.740985 4.895608 4.749778 18 C 4.175369 2.995670 3.334147 4.591006 4.961499 19 H 5.009818 3.738768 4.113232 5.482944 5.885209 20 H 4.575182 3.656469 4.087905 5.154959 5.371822 21 C 4.530989 3.306135 2.965892 4.143388 4.906153 22 H 5.495181 4.165043 3.746581 4.992538 5.869762 23 H 4.972396 3.967398 3.563447 4.461564 5.200619 6 7 8 9 10 6 H 0.000000 7 H 3.387324 0.000000 8 O 4.870987 2.868073 0.000000 9 O 2.897166 4.803245 4.455569 0.000000 10 C 2.354911 3.304113 4.552659 3.705609 0.000000 11 C 1.140557 3.326404 5.059209 3.566060 1.495434 12 C 3.290949 1.138825 3.534744 4.999187 2.589511 13 C 3.306339 2.380968 3.712422 4.558397 1.570227 14 H 4.430006 1.708136 3.788145 6.030059 3.502251 15 H 4.353577 3.171727 4.116002 5.371234 2.319780 16 H 3.144008 4.354791 5.349875 4.108735 1.095298 17 H 1.715524 4.466182 6.086313 3.836510 2.120118 18 C 2.153962 3.152328 5.589142 4.932478 2.494926 19 H 3.016159 4.055049 6.481869 5.710751 2.825253 20 H 2.291556 3.659219 6.128702 5.177903 3.450553 21 C 3.081763 2.143231 4.902329 5.525019 2.949663 22 H 4.046073 2.968144 5.665808 6.502323 3.482938 23 H 3.480049 2.237768 5.084441 5.925331 3.913527 11 12 13 14 15 11 C 0.000000 12 C 2.848548 0.000000 13 C 2.598479 1.509556 0.000000 14 H 3.930287 1.142659 2.116995 0.000000 15 H 3.561600 2.278061 1.092033 2.382566 0.000000 16 H 2.254595 3.564011 2.312053 4.343465 2.654065 17 H 1.141658 3.938456 3.512171 4.976257 4.340608 18 C 1.523584 2.577923 2.933051 3.471230 3.824889 19 H 2.147389 3.266623 3.350550 3.973063 4.019537 20 H 2.163565 3.370036 3.952559 4.250205 4.897475 21 C 2.566840 1.527158 2.521068 2.146215 3.303547 22 H 3.331455 2.148370 2.910762 2.272478 3.378073 23 H 3.289513 2.162702 3.461708 2.604680 4.265948 16 17 18 19 20 16 H 0.000000 17 H 2.370944 0.000000 18 C 3.269562 2.142785 0.000000 19 H 3.280303 2.316933 1.124596 0.000000 20 H 4.220852 2.546471 1.121116 1.804071 0.000000 21 C 3.867406 3.483455 1.507899 2.143913 2.157844 22 H 4.205522 4.080925 2.141772 2.209189 2.831271 23 H 4.892919 4.193682 2.158732 2.904091 2.257996 21 22 23 21 C 0.000000 22 H 1.124392 0.000000 23 H 1.121170 1.802997 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 -1.559750 1.182776 -0.111646 2 6 0 -0.257919 0.710150 0.356685 3 6 0 -0.273589 -0.711084 0.358510 4 6 0 -1.602695 -1.145298 -0.094979 5 8 0 -2.351790 0.026669 -0.358030 6 1 0 0.643983 1.694199 -0.932395 7 1 0 0.537219 -1.691410 -0.947039 8 8 0 -2.190860 -2.203185 -0.224880 9 8 0 -2.120285 2.251619 -0.267808 10 6 0 0.937357 0.774430 1.215526 11 6 0 1.341040 1.415983 -0.073572 12 6 0 1.256398 -1.431153 -0.103257 13 6 0 0.923474 -0.795707 1.224949 14 1 0 1.566978 -2.501492 0.148905 15 1 0 1.048302 -1.339930 2.163445 16 1 0 1.058408 1.314115 2.160917 17 1 0 1.682474 2.473263 0.189041 18 6 0 2.549837 0.720894 -0.687550 19 1 0 3.446236 0.992477 -0.065114 20 1 0 2.725955 1.139349 -1.712626 21 6 0 2.469882 -0.782834 -0.766091 22 1 0 3.386363 -1.206274 -0.271096 23 1 0 2.503356 -1.104050 -1.839741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3271631 0.8037694 0.5860301 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 468.1621084102 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) = 0.164009783249 A.U. after 14 cycles Convg = 0.3909D-08 -V/T = 1.0035 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 0.005851221 0.001573888 -0.001851077 2 6 0.088232737 -0.065436061 -0.041291184 3 6 0.087231323 -0.060702577 0.035918957 4 6 0.005965051 0.001771696 0.001591005 5 8 -0.003905089 -0.001340830 0.000165151 6 1 -0.001685503 -0.002095602 -0.005794732 7 1 -0.002405587 -0.005749346 0.004302492 8 8 -0.001960981 -0.001208757 -0.001465991 9 8 -0.001838493 -0.001442307 0.001694639 10 6 0.004206780 0.004947479 0.001857915 11 6 -0.091310971 0.062406412 0.054041111 12 6 -0.086428103 0.066051848 -0.047744071 13 6 -0.001673597 -0.001333689 0.000662860 14 1 0.001264619 0.000614268 0.001275930 15 1 -0.000399820 0.001192695 -0.000142192 16 1 0.000361746 0.000798677 -0.001103642 17 1 0.001541636 0.000839607 -0.001600613 18 6 -0.000453568 0.000368995 0.002497762 19 1 -0.000525229 0.000004273 0.000663769 20 1 -0.000692995 -0.000308459 0.000303027 21 6 0.000169950 -0.000428559 -0.003243103 22 1 -0.000805842 -0.000006970 -0.000526812 23 1 -0.000739286 -0.000516684 -0.000211198 ------------------------------------------------------------------- Cartesian Forces: Max 0.091310971 RMS 0.028467467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057543606 RMS 0.008322381 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -9.65D-04 DEPred=-1.23D-03 R= 7.84D-01 SS= 1.41D+00 RLast= 5.46D-01 DXNew= 5.0454D+00 1.6371D+00 Trust test= 7.84D-01 RLast= 5.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00401 0.00838 0.00931 0.01205 0.01454 Eigenvalues --- 0.02018 0.02324 0.02766 0.02976 0.03046 Eigenvalues --- 0.03310 0.03777 0.04178 0.04871 0.05054 Eigenvalues --- 0.05323 0.05566 0.05739 0.06296 0.06460 Eigenvalues --- 0.07165 0.07656 0.08134 0.08661 0.09028 Eigenvalues --- 0.09267 0.09457 0.09989 0.11845 0.12313 Eigenvalues --- 0.14380 0.15386 0.15795 0.16658 0.21239 Eigenvalues --- 0.22481 0.24899 0.25232 0.25332 0.27809 Eigenvalues --- 0.28769 0.30552 0.30964 0.31011 0.31013 Eigenvalues --- 0.31053 0.31308 0.31738 0.33278 0.33566 Eigenvalues --- 0.33691 0.34389 0.35158 0.35419 0.39641 Eigenvalues --- 0.43010 0.44847 0.50307 0.78026 0.96951 Eigenvalues --- 0.998111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-9.33119343D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82172 0.80091 -0.62263 Iteration 1 RMS(Cart)= 0.02848180 RMS(Int)= 0.00124989 Iteration 2 RMS(Cart)= 0.00086842 RMS(Int)= 0.00065157 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00065157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065157 Iteration 1 RMS(Cart)= 0.00013318 RMS(Int)= 0.00012458 Iteration 2 RMS(Cart)= 0.00007155 RMS(Int)= 0.00013919 Iteration 3 RMS(Cart)= 0.00003849 RMS(Int)= 0.00015699 Iteration 4 RMS(Cart)= 0.00002073 RMS(Int)= 0.00016857 Iteration 5 RMS(Cart)= 0.00001119 RMS(Int)= 0.00017528 Iteration 6 RMS(Cart)= 0.00000606 RMS(Int)= 0.00017902 Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00018108 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00018220 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00018281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76280 0.00165 -0.00321 0.01015 0.00741 2.77021 R2 2.68887 -0.00160 0.00097 0.00132 0.00130 2.69017 R3 2.29974 0.00174 -0.00075 0.00126 0.00052 2.30025 R4 2.68591 -0.00253 -0.00768 0.01011 0.00375 2.68966 R5 3.50671 0.01636 -0.00020 -0.01456 -0.01393 3.49278 R6 2.78401 0.02221 -0.00575 0.01270 0.00732 2.79133 R7 3.40150 0.05754 0.00000 0.00000 0.00000 3.40150 R8 2.77778 0.00130 -0.00313 0.00926 0.00644 2.78422 R9 3.44475 0.02012 0.00205 -0.00120 0.00179 3.44655 R10 3.31246 0.05138 0.00000 0.00000 0.00000 3.31246 R11 2.79707 0.02285 -0.00365 0.00886 0.00589 2.80296 R12 2.67504 -0.00137 0.00113 0.00177 0.00182 2.67686 R13 2.30046 0.00138 -0.00059 0.00073 0.00014 2.30059 R14 4.45014 0.00342 -0.00575 0.01437 0.00844 4.45858 R15 2.15534 0.00841 -0.00039 0.01261 0.01373 2.16907 R16 2.15207 0.01344 -0.00668 0.00666 0.00103 2.15309 R17 2.82596 0.02394 -0.00548 -0.00072 -0.00460 2.82137 R18 2.96730 0.00533 0.00323 0.01459 0.01694 2.98423 R19 2.06981 0.00016 0.00019 0.00007 0.00025 2.07006 R20 2.15742 -0.00120 0.00189 -0.00356 -0.00168 2.15574 R21 2.87916 0.00283 -0.00059 0.00560 0.00513 2.88429 R22 2.85265 0.02009 -0.00158 0.00263 0.00236 2.85500 R23 2.15931 -0.00098 0.00197 -0.00204 -0.00008 2.15924 R24 2.88591 0.00353 0.00115 0.00474 0.00645 2.89236 R25 2.06364 0.00061 -0.00054 -0.00040 -0.00094 2.06271 R26 2.12518 0.00022 -0.00010 0.00112 0.00102 2.12620 R27 2.11860 0.00081 -0.00158 0.00062 -0.00095 2.11765 R28 2.84952 0.00851 -0.00367 0.01280 0.00995 2.85946 R29 2.12479 0.00033 -0.00034 0.00105 0.00071 2.12550 R30 2.11871 0.00092 -0.00160 0.00142 -0.00018 2.11852 A1 1.86342 0.00116 -0.00274 0.00251 0.00063 1.86405 A2 2.39671 -0.00071 0.00143 0.00352 0.00437 2.40108 A3 2.02084 -0.00029 0.00164 -0.00384 -0.00278 2.01805 A4 1.89004 -0.00067 0.00238 -0.00227 -0.00085 1.88918 A5 1.60963 0.01001 -0.00638 -0.00644 -0.01163 1.59799 A6 2.67940 0.00023 0.00267 0.01867 0.01955 2.69895 A7 2.13709 -0.00428 -0.00266 -0.04784 -0.05174 2.08536 A8 1.62265 0.00149 0.00198 -0.00044 0.00119 1.62383 A9 1.88068 -0.00033 0.00229 -0.00292 -0.00128 1.87940 A10 2.13168 -0.00226 -0.00488 -0.04431 -0.04993 2.08174 A11 1.61982 0.00051 0.00206 0.00166 0.00330 1.62311 A12 1.59316 0.00832 -0.00367 -0.00610 -0.00891 1.58425 A13 2.67915 0.00065 0.00208 0.01769 0.01815 2.69730 A14 1.59957 -0.00904 -0.00183 0.00586 0.00362 1.60319 A15 1.86633 0.00104 -0.00289 0.00311 0.00088 1.86721 A16 2.38399 -0.00069 0.00174 0.00316 0.00451 2.38850 A17 2.03081 -0.00023 0.00132 -0.00425 -0.00333 2.02748 A18 1.92404 -0.00119 0.00065 -0.00002 -0.00005 1.92399 A19 1.20746 0.02028 0.00014 0.00405 0.00359 1.21105 A20 1.18892 0.01531 0.00007 -0.00035 -0.00082 1.18810 A21 1.30280 0.01325 0.00300 -0.00318 -0.00070 1.30210 A22 1.52347 -0.00123 -0.00126 -0.00097 -0.00179 1.52169 A23 2.23235 -0.00493 -0.00006 0.00752 0.00739 2.23974 A24 1.97678 -0.00220 -0.00180 -0.03990 -0.04232 1.93447 A25 2.22508 0.00025 0.00299 0.04059 0.04378 2.26886 A26 2.02255 -0.00352 0.00052 -0.01234 -0.01290 2.00965 A27 2.09766 -0.00192 0.00022 0.00904 0.00979 2.10745 A28 2.08116 0.00196 -0.00117 -0.00042 -0.00131 2.07985 A29 1.70125 0.00634 -0.00836 0.01655 0.00808 1.70933 A30 1.86788 0.00941 0.00911 -0.02216 -0.01069 1.85719 A31 1.85432 0.00246 0.00637 0.00780 0.01482 1.86914 A32 1.94532 0.00854 -0.00732 -0.00391 -0.01179 1.93353 A33 1.85243 -0.00176 0.00008 0.00347 0.00421 1.85664 A34 2.22539 -0.01764 0.00232 0.00842 0.00916 2.23455 A35 1.69218 0.00521 -0.00570 0.01566 0.01004 1.70222 A36 1.85171 0.00650 0.00702 -0.02076 -0.01262 1.83909 A37 1.83390 0.00234 0.00411 -0.00045 0.00405 1.83795 A38 1.95890 0.00657 -0.00749 -0.00001 -0.00771 1.95119 A39 1.85195 -0.00166 -0.00085 0.00050 0.00003 1.85198 A40 1.51724 -0.00077 -0.00278 -0.00024 -0.00269 1.51455 A41 1.25285 0.01147 0.00133 -0.00289 -0.00209 1.25075 A42 2.24466 -0.00529 -0.00012 0.00615 0.00590 2.25055 A43 1.99730 -0.00096 -0.00251 -0.01202 -0.01553 1.98178 A44 2.09726 0.00271 0.00015 0.00074 0.00111 2.09837 A45 2.11901 -0.00396 0.00274 0.00787 0.01124 2.13025 A46 1.87463 -0.00010 -0.00166 -0.00060 -0.00209 1.87254 A47 1.89950 0.00048 0.00214 0.00082 0.00355 1.90304 A48 2.01959 -0.00071 -0.00078 -0.01430 -0.01651 2.00308 A49 1.86576 -0.00034 0.00193 0.00128 0.00302 1.86878 A50 1.88801 0.00162 -0.00294 0.00917 0.00639 1.89439 A51 1.91020 -0.00091 0.00164 0.00465 0.00676 1.91696 A52 2.02960 0.00129 0.00011 -0.01135 -0.01221 2.01739 A53 1.87206 0.00006 -0.00219 0.00238 0.00052 1.87257 A54 1.89413 -0.00070 0.00130 -0.00219 -0.00069 1.89345 A55 1.88536 0.00039 -0.00224 0.00690 0.00474 1.89010 A56 1.91134 -0.00102 0.00126 0.00438 0.00600 1.91735 A57 1.86434 -0.00008 0.00197 0.00078 0.00262 1.86695 D1 0.02143 -0.00053 -0.01905 -0.01085 -0.02977 -0.00834 D2 2.20890 -0.00106 -0.02429 -0.06644 -0.09096 2.11794 D3 -2.45353 -0.00446 -0.03756 -0.05847 -0.09694 -2.55047 D4 3.08448 0.00237 0.01846 0.02747 0.04638 3.13087 D5 -1.01123 0.00185 0.01322 -0.02812 -0.01481 -1.02604 D6 0.60953 -0.00156 -0.00005 -0.02014 -0.02079 0.58873 D7 -0.02165 0.00090 0.03258 0.02125 0.05353 0.03188 D8 -3.10414 -0.00125 0.00420 -0.00790 -0.00379 -3.10793 D9 -0.01336 0.00002 -0.00079 -0.00296 -0.00365 -0.01701 D10 1.78836 0.00930 -0.00668 -0.03395 -0.03841 1.74995 D11 -2.85914 -0.00128 -0.00778 -0.02995 -0.03671 -2.89586 D12 -1.84572 -0.01021 0.00765 0.03157 0.03688 -1.80884 D13 -0.04400 -0.00092 0.00176 0.00058 0.00213 -0.04188 D14 1.59168 -0.01151 0.00067 0.00458 0.00383 1.59550 D15 2.84850 0.00157 0.00746 0.02520 0.03165 2.88015 D16 -1.63297 0.01085 0.00157 -0.00579 -0.00311 -1.63608 D17 0.00271 0.00027 0.00048 -0.00179 -0.00141 0.00131 D18 2.79369 0.00201 -0.00205 -0.03243 -0.03517 2.75852 D19 -1.51058 0.00693 -0.00575 -0.05496 -0.05877 -1.56935 D20 -1.71680 -0.00279 0.01738 0.03307 0.05050 -1.66630 D21 2.51058 0.00315 0.01699 0.04514 0.06339 2.57397 D22 0.31746 0.00409 0.01976 0.04284 0.06312 0.38058 D23 2.05324 -0.00620 -0.00006 -0.01038 -0.01155 2.04169 D24 -0.00256 -0.00027 -0.00045 0.00169 0.00133 -0.00123 D25 -2.19568 0.00067 0.00232 -0.00061 0.00106 -2.19462 D26 0.00020 0.00053 0.02043 0.01581 0.03594 0.03614 D27 -3.06644 -0.00163 -0.01808 -0.02063 -0.03908 -3.10552 D28 -2.17205 -0.00031 0.02673 0.06678 0.09337 -2.07868 D29 1.04449 -0.00247 -0.01178 0.03034 0.01834 1.06284 D30 2.43074 0.00310 0.03695 0.06159 0.09915 2.52989 D31 -0.63591 0.00093 -0.00157 0.02515 0.02413 -0.61178 D32 1.52459 -0.00528 0.00507 0.04352 0.04720 1.57178 D33 -2.80420 -0.00060 0.00290 0.02348 0.02734 -2.77686 D34 -0.12226 0.00000 0.00417 0.04125 0.04502 -0.07724 D35 -0.00255 -0.00027 -0.00045 0.00168 0.00132 -0.00122 D36 -2.04436 0.00307 0.00144 0.01387 0.01651 -2.02785 D37 2.21318 -0.00008 -0.00299 0.00576 0.00344 2.21663 D38 -2.47247 -0.00253 -0.01604 -0.03976 -0.05683 -2.52930 D39 1.76890 0.00080 -0.01414 -0.02757 -0.04164 1.72726 D40 -0.25674 -0.00234 -0.01858 -0.03569 -0.05471 -0.31145 D41 2.13182 -0.00319 -0.00533 -0.04222 -0.04828 2.08353 D42 0.09000 0.00015 -0.00344 -0.03003 -0.03310 0.05690 D43 -1.93564 -0.00300 -0.00788 -0.03814 -0.04617 -1.98181 D44 0.01356 -0.00089 -0.03306 -0.02309 -0.05580 -0.04225 D45 3.09769 0.00073 -0.00337 0.00514 0.00171 3.09940 D46 -2.17027 0.00310 0.00392 0.03475 0.03877 -2.13150 D47 2.20231 0.00031 0.00434 0.03036 0.03396 2.23627 D48 0.15125 -0.00185 -0.00489 -0.04987 -0.05497 0.09628 D49 2.15980 -0.00267 -0.00331 -0.03216 -0.03551 2.12429 D50 -2.22040 -0.00115 -0.00445 -0.03093 -0.03496 -2.25536 D51 2.13009 -0.00333 -0.01175 -0.04445 -0.05625 2.07384 D52 -2.14270 0.00030 -0.01130 -0.03785 -0.04887 -2.19158 D53 -2.77118 0.00377 -0.01174 -0.04273 -0.05394 -2.82512 D54 -0.76079 0.00741 -0.01129 -0.03613 -0.04656 -0.80735 D55 -0.05612 -0.00434 -0.01313 -0.05220 -0.06528 -0.12140 D56 1.95427 -0.00070 -0.01268 -0.04560 -0.05790 1.89637 D57 0.00246 0.00023 0.00043 -0.00162 -0.00128 0.00118 D58 1.19615 0.01295 0.00103 -0.00214 -0.00131 1.19483 D59 -2.33207 0.00614 0.00265 -0.00950 -0.00718 -2.33925 D60 -0.80499 -0.00575 -0.00164 -0.00896 -0.01063 -0.81562 D61 0.38870 0.00697 -0.00105 -0.00948 -0.01066 0.37803 D62 -3.13952 0.00016 0.00057 -0.01684 -0.01653 3.12714 D63 -1.24511 -0.01486 -0.00218 -0.00013 -0.00227 -1.24738 D64 -0.05142 -0.00214 -0.00159 -0.00065 -0.00231 -0.05373 D65 2.70355 -0.00895 0.00003 -0.00801 -0.00817 2.69537 D66 2.31875 -0.00585 -0.00112 0.00676 0.00595 2.32470 D67 -2.77074 0.00688 -0.00053 0.00625 0.00592 -2.76483 D68 -0.01577 0.00006 0.00109 -0.00112 0.00005 -0.01572 D69 2.55015 0.00885 0.01785 0.06420 0.08293 2.63308 D70 0.53615 0.00906 0.01536 0.06260 0.07869 0.61484 D71 -1.62261 0.01039 0.01198 0.06621 0.07892 -1.54369 D72 -1.26448 -0.00723 0.01962 0.04343 0.06238 -1.20210 D73 3.00470 -0.00702 0.01713 0.04182 0.05814 3.06284 D74 0.84594 -0.00568 0.01375 0.04544 0.05837 0.90431 D75 0.74708 -0.00100 0.02369 0.05270 0.07636 0.82344 D76 -1.26693 -0.00079 0.02120 0.05110 0.07212 -1.19480 D77 2.85750 0.00055 0.01781 0.05471 0.07236 2.92985 D78 -0.18229 0.00223 0.00556 0.06081 0.06652 -0.11577 D79 -1.54003 -0.00342 0.00702 0.05742 0.06406 -1.47597 D80 1.99350 0.00184 0.00599 0.06670 0.07267 2.06617 D81 -2.12651 0.00320 0.00842 0.03447 0.04304 -2.08347 D82 2.79894 -0.00245 0.00988 0.03107 0.04058 2.83952 D83 0.04929 0.00281 0.00885 0.04036 0.04919 0.09848 D84 2.15182 0.00062 0.01053 0.03414 0.04443 2.19626 D85 0.79408 -0.00503 0.01198 0.03075 0.04197 0.83606 D86 -1.95557 0.00023 0.01096 0.04004 0.05059 -1.90498 D87 1.77797 -0.00786 -0.00696 -0.03143 -0.03890 1.73908 D88 -2.39358 -0.00646 -0.01165 -0.02817 -0.04039 -2.43397 D89 -0.38530 -0.00686 -0.00981 -0.02713 -0.03741 -0.42270 D90 -0.72439 0.00474 -0.01038 -0.02172 -0.03139 -0.75578 D91 1.38724 0.00614 -0.01506 -0.01846 -0.03288 1.35436 D92 -2.88766 0.00573 -0.01322 -0.01742 -0.02990 -2.91756 D93 -2.71823 -0.00038 -0.01097 -0.02146 -0.03238 -2.75060 D94 -0.60660 0.00102 -0.01565 -0.01820 -0.03386 -0.64046 D95 1.40169 0.00062 -0.01381 -0.01716 -0.03089 1.37080 D96 -0.09929 0.00049 -0.00285 -0.01518 -0.01779 -0.11708 D97 -2.20381 -0.00076 0.00182 -0.01595 -0.01390 -2.21772 D98 2.05508 -0.00033 0.00003 -0.02303 -0.02293 2.03215 D99 2.00391 0.00110 -0.00808 -0.01856 -0.02664 1.97727 D100 -0.10062 -0.00014 -0.00341 -0.01933 -0.02276 -0.12337 D101 -2.12491 0.00028 -0.00520 -0.02641 -0.03179 -2.15669 D102 -2.25244 0.00110 -0.00650 -0.00945 -0.01573 -2.26818 D103 1.92622 -0.00014 -0.00182 -0.01022 -0.01185 1.91437 D104 -0.09807 0.00028 -0.00362 -0.01730 -0.02088 -0.11895 Item Value Threshold Converged? Maximum Force 0.004118 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.166955 0.001800 NO RMS Displacement 0.028650 0.001200 NO Predicted change in Energy=-1.497800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411551 -1.667267 1.131483 2 6 0 -0.055356 -0.346163 0.700622 3 6 0 -0.061463 -0.318032 -0.722395 4 6 0 0.427830 -1.623876 -1.197901 5 8 0 0.668807 -2.418346 -0.050158 6 1 0 -1.648932 -0.555986 1.613145 7 1 0 -1.635513 -0.556048 -1.612388 8 8 0 0.659088 -2.148241 -2.271994 9 8 0 0.623525 -2.247201 2.180492 10 6 0 -0.196490 1.120224 0.808532 11 6 0 -1.429341 0.556291 1.433925 12 6 0 -1.437605 0.542580 -1.384334 13 6 0 -0.201934 1.157791 -0.770200 14 1 0 -1.462291 0.925712 -2.460521 15 1 0 0.408320 1.888171 -1.304604 16 1 0 0.437569 1.825184 1.357140 17 1 0 -1.438470 0.896113 2.522866 18 6 0 -2.681411 1.144516 0.789021 19 1 0 -2.732318 2.228721 1.085404 20 1 0 -3.585349 0.642536 1.221090 21 6 0 -2.717799 1.056310 -0.721130 22 1 0 -2.916589 2.085021 -1.130202 23 1 0 -3.571372 0.405211 -1.044072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465933 0.000000 3 C 2.341162 1.423308 0.000000 4 C 2.329845 2.338891 1.473344 0.000000 5 O 1.423579 2.319919 2.323040 1.416533 0.000000 6 H 2.390091 1.848299 2.833977 3.654492 3.406886 7 H 3.599181 2.809086 1.823834 2.359966 3.349418 8 O 3.446196 3.548854 2.504020 1.217422 2.238215 9 O 1.217241 2.502967 3.552134 3.440984 2.237664 10 C 2.871257 1.477109 2.104887 3.456246 3.742668 11 C 2.902510 1.799997 2.699119 3.889566 3.931055 12 C 3.825197 2.654716 1.752878 2.864984 3.870927 13 C 3.460306 2.108715 1.483264 2.883956 3.750388 14 H 4.810126 3.686456 2.555445 3.415723 4.640490 15 H 4.309950 3.037791 2.329591 3.513722 4.493058 16 H 3.499830 2.321365 3.027684 4.292358 4.476773 17 H 3.453902 2.603233 3.728540 4.865956 4.695392 18 C 4.194022 3.020944 3.359695 4.612942 4.962073 19 H 5.006471 3.734194 4.109447 5.481105 5.869615 20 H 4.617188 3.702602 4.137342 5.205165 5.392857 21 C 4.543443 3.328199 2.990808 4.160010 4.898217 22 H 5.501945 4.177227 3.754026 4.994561 5.856780 23 H 4.989176 3.996359 3.598057 4.487145 5.190323 6 7 8 9 10 6 H 0.000000 7 H 3.225561 0.000000 8 O 4.791298 2.869730 0.000000 9 O 2.888971 4.727493 4.453728 0.000000 10 C 2.359379 3.277427 4.572146 3.727499 0.000000 11 C 1.147825 3.249589 5.040820 3.554039 1.493003 12 C 3.199435 1.139368 3.524852 4.973843 2.585092 13 C 3.272793 2.387817 3.731835 4.580605 1.579189 14 H 4.338781 1.716085 3.739649 5.996416 3.510954 15 H 4.326598 3.200967 4.158286 5.412347 2.328279 16 H 3.176318 4.334285 5.385888 4.158943 1.095431 17 H 1.726406 4.387246 6.054628 3.774846 2.128774 18 C 2.153347 3.122914 5.600982 4.935843 2.485116 19 H 3.034276 4.029392 6.475457 5.700419 2.781339 20 H 2.310817 3.642398 6.164846 5.194772 3.447137 21 C 3.031636 2.136675 4.906902 5.522412 2.949737 22 H 4.013456 2.974711 5.657708 6.500865 3.476846 23 H 3.417671 2.234850 5.091631 5.918637 3.915765 11 12 13 14 15 11 C 0.000000 12 C 2.818304 0.000000 13 C 2.593549 1.510803 0.000000 14 H 3.912066 1.142619 2.121213 0.000000 15 H 3.556746 2.285697 1.091537 2.400345 0.000000 16 H 2.258614 3.560481 2.319472 4.358101 2.662649 17 H 1.140769 3.923161 3.527291 4.983532 4.363982 18 C 1.526299 2.575432 2.929019 3.477593 3.805618 19 H 2.148543 3.258674 3.315569 3.985521 3.961278 20 H 2.168204 3.378021 3.959573 4.259321 4.886730 21 C 2.560157 1.530573 2.518388 2.149147 3.287104 22 H 3.335216 2.151999 2.891142 2.286641 3.335294 23 H 3.278961 2.165089 3.463307 2.593352 4.254997 16 17 18 19 20 16 H 0.000000 17 H 2.396166 0.000000 18 C 3.242546 2.147749 0.000000 19 H 3.207003 2.348656 1.125137 0.000000 20 H 4.195359 2.523492 1.120612 1.806115 0.000000 21 C 3.855739 3.490825 1.513163 2.153677 2.167042 22 H 4.183869 4.116217 2.150180 2.227894 2.838411 23 H 4.884030 4.184890 2.167679 2.926408 2.277603 21 22 23 21 C 0.000000 22 H 1.124769 0.000000 23 H 1.121075 1.804972 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 -1.564541 1.186438 -0.085644 2 6 0 -0.262758 0.710721 0.391865 3 6 0 -0.281279 -0.712467 0.392310 4 6 0 -1.613638 -1.142810 -0.066350 5 8 0 -2.343612 0.030936 -0.376228 6 1 0 0.618604 1.608550 -0.962134 7 1 0 0.510089 -1.615132 -0.980753 8 8 0 -2.198156 -2.197862 -0.231631 9 8 0 -2.113822 2.254780 -0.282141 10 6 0 0.960200 0.773371 1.217879 11 6 0 1.330152 1.399322 -0.086106 12 6 0 1.237546 -1.417170 -0.126483 13 6 0 0.943704 -0.805722 1.223449 14 1 0 1.515102 -2.504452 0.088829 15 1 0 1.101259 -1.353639 2.154264 16 1 0 1.116564 1.308959 2.160570 17 1 0 1.631506 2.477524 0.133033 18 6 0 2.560644 0.721296 -0.682560 19 1 0 3.437543 0.984787 -0.028684 20 1 0 2.762894 1.156407 -1.695252 21 6 0 2.469076 -0.785926 -0.780329 22 1 0 3.375536 -1.227776 -0.282129 23 1 0 2.500980 -1.100373 -1.855928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3273329 0.8012592 0.5864081 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 468.0905153162 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) = 0.162441008258 A.U. after 15 cycles Convg = 0.4124D-08 -V/T = 1.0034 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 -0.000614821 0.000994836 -0.003101710 2 6 0.093442688 -0.062455438 -0.042244333 3 6 0.091952054 -0.058163650 0.037133079 4 6 -0.000904831 0.000923265 0.002702965 5 8 0.000173405 0.002894639 0.000369230 6 1 -0.001658343 0.002177527 -0.006265589 7 1 -0.002080468 -0.004983524 0.004849257 8 8 -0.000045453 0.000428600 -0.001071257 9 8 -0.000034485 0.000419536 0.001013870 10 6 0.005896951 0.001849733 -0.002454139 11 6 -0.096241668 0.056231963 0.054692240 12 6 -0.089164191 0.065048460 -0.048317725 13 6 -0.002180286 -0.006152673 0.005104560 14 1 0.001468537 0.000339133 0.001802311 15 1 -0.000840712 0.000698705 -0.000336519 16 1 -0.000057872 -0.000019382 -0.001081749 17 1 0.002136131 0.000995306 -0.002322992 18 6 0.000484073 0.000388260 -0.000600010 19 1 -0.000818539 -0.000663805 -0.000014057 20 1 -0.000522565 -0.000250111 -0.000282731 21 6 0.001003904 0.000081041 -0.000144472 22 1 -0.000783417 -0.000613610 0.000138917 23 1 -0.000610091 -0.000168811 0.000430855 ------------------------------------------------------------------- Cartesian Forces: Max 0.096241668 RMS 0.028950974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057524400 RMS 0.008258730 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.57D-03 DEPred=-1.50D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D+00 1.3961D+00 Trust test= 1.05D+00 RLast= 4.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00385 0.00846 0.00921 0.01176 0.01363 Eigenvalues --- 0.01946 0.02311 0.02659 0.03017 0.03264 Eigenvalues --- 0.03562 0.03792 0.04204 0.04888 0.05061 Eigenvalues --- 0.05261 0.05556 0.05670 0.06200 0.06466 Eigenvalues --- 0.07126 0.07742 0.08077 0.08704 0.08907 Eigenvalues --- 0.09205 0.09386 0.10067 0.11861 0.12531 Eigenvalues --- 0.13767 0.15027 0.15656 0.16787 0.21432 Eigenvalues --- 0.22787 0.24972 0.25344 0.25530 0.27940 Eigenvalues --- 0.28277 0.30486 0.30966 0.31001 0.31012 Eigenvalues --- 0.31013 0.31164 0.31697 0.33274 0.33575 Eigenvalues --- 0.33688 0.34745 0.35107 0.37318 0.39584 Eigenvalues --- 0.42997 0.44937 0.52443 0.77684 0.96955 Eigenvalues --- 0.996731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-8.84433577D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= 0.164009783249071 Crem= 0.121D-02 DidBck=T Rises=F En-DIIS coefs: 0.72992 0.00121 0.00368 0.26519 RFO step: Lambda=-2.06482801D-03 EMin= 3.85340539D-03 Iteration 1 RMS(Cart)= 0.01303099 RMS(Int)= 0.00069981 Iteration 2 RMS(Cart)= 0.00024167 RMS(Int)= 0.00063836 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00063836 Iteration 1 RMS(Cart)= 0.00011180 RMS(Int)= 0.00010389 Iteration 2 RMS(Cart)= 0.00005981 RMS(Int)= 0.00011608 Iteration 3 RMS(Cart)= 0.00003204 RMS(Int)= 0.00013087 Iteration 4 RMS(Cart)= 0.00001719 RMS(Int)= 0.00014044 Iteration 5 RMS(Cart)= 0.00000925 RMS(Int)= 0.00014597 Iteration 6 RMS(Cart)= 0.00000498 RMS(Int)= 0.00014904 Iteration 7 RMS(Cart)= 0.00000270 RMS(Int)= 0.00015072 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00015164 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00015214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77021 -0.00254 -0.00125 -0.00814 -0.00985 2.76036 R2 2.69017 -0.00296 -0.00177 -0.00408 -0.00481 2.68536 R3 2.30025 0.00067 0.00061 0.00077 0.00138 2.30164 R4 2.68966 -0.00552 0.00646 0.00685 0.01189 2.70155 R5 3.49278 0.01737 0.01053 -0.00740 0.00283 3.49561 R6 2.79133 0.01863 0.00194 -0.00537 -0.00375 2.78758 R7 3.40150 0.05752 0.00000 0.00000 0.00001 3.40151 R8 2.78422 -0.00257 -0.00119 -0.00838 -0.00991 2.77430 R9 3.44655 0.02043 -0.00093 0.00186 0.00024 3.44679 R10 3.31246 0.05109 0.00000 0.00000 0.00002 3.31248 R11 2.80296 0.01960 0.00074 -0.01022 -0.00998 2.79298 R12 2.67686 -0.00272 -0.00204 -0.00269 -0.00362 2.67324 R13 2.30059 0.00075 0.00063 0.00069 0.00133 2.30192 R14 4.45858 0.00192 0.00259 0.00899 0.01124 4.46982 R15 2.16907 0.00552 -0.00902 0.00639 -0.00370 2.16538 R16 2.15309 0.01252 0.00442 0.00554 0.00904 2.16213 R17 2.82137 0.02542 0.00952 0.00551 0.01383 2.83519 R18 2.98423 0.00160 -0.01304 -0.00098 -0.01310 2.97113 R19 2.07006 -0.00059 -0.00036 -0.00253 -0.00289 2.06717 R20 2.15574 -0.00194 -0.00135 -0.00844 -0.00979 2.14595 R21 2.88429 0.00192 -0.00226 0.00361 0.00126 2.88554 R22 2.85500 0.01927 0.00063 -0.00262 -0.00315 2.85185 R23 2.15924 -0.00162 -0.00210 -0.00608 -0.00818 2.15106 R24 2.89236 0.00260 -0.00467 0.00205 -0.00320 2.88916 R25 2.06271 0.00016 0.00131 -0.00062 0.00069 2.06340 R26 2.12620 -0.00061 -0.00061 -0.00217 -0.00278 2.12342 R27 2.11765 0.00042 0.00233 0.00050 0.00282 2.12047 R28 2.85946 0.00396 -0.00054 -0.00006 -0.00139 2.85807 R29 2.12550 -0.00047 -0.00011 -0.00184 -0.00194 2.12356 R30 2.11852 0.00044 0.00195 0.00107 0.00302 2.12155 A1 1.86405 0.00061 0.00265 -0.00037 0.00121 1.86525 A2 2.40108 -0.00130 -0.00362 -0.00212 -0.00524 2.39584 A3 2.01805 0.00069 0.00095 0.00252 0.00398 2.02204 A4 1.88918 -0.00007 -0.00215 -0.00056 -0.00173 1.88746 A5 1.59799 0.01024 0.01336 0.00533 0.01758 1.61557 A6 2.69895 -0.00084 -0.01210 0.01357 0.00316 2.70211 A7 2.08536 -0.00405 0.02768 -0.06637 -0.03739 2.04797 A8 1.62383 0.00158 -0.00287 -0.00233 -0.00481 1.61902 A9 1.87940 0.00032 -0.00178 -0.00089 -0.00204 1.87736 A10 2.08174 -0.00196 0.03039 -0.04969 -0.01854 2.06320 A11 1.62311 0.00025 -0.00414 -0.00018 -0.00389 1.61922 A12 1.58425 0.00855 0.00905 0.00161 0.00987 1.59412 A13 2.69730 -0.00004 -0.01096 0.01201 0.00270 2.70000 A14 1.60319 -0.00916 -0.00081 0.00475 0.00405 1.60724 A15 1.86721 0.00032 0.00255 -0.00044 0.00122 1.86843 A16 2.38850 -0.00117 -0.00397 -0.00180 -0.00536 2.38314 A17 2.02748 0.00084 0.00141 0.00224 0.00406 2.03154 A18 1.92399 -0.00115 -0.00104 0.00230 0.00183 1.92582 A19 1.21105 0.02018 -0.00295 0.00200 -0.00060 1.21045 A20 1.18810 0.01517 -0.00020 -0.00141 -0.00122 1.18688 A21 1.30210 0.01380 -0.00311 -0.00007 -0.00278 1.29932 A22 1.52169 -0.00119 0.00253 0.00060 0.00269 1.52438 A23 2.23974 -0.00530 -0.00390 0.00310 -0.00069 2.23905 A24 1.93447 -0.00200 0.02297 -0.05048 -0.02689 1.90757 A25 2.26886 -0.00014 -0.02540 0.04739 0.02166 2.29052 A26 2.00965 -0.00369 0.00597 -0.01641 -0.00942 2.00023 A27 2.10745 -0.00212 -0.00556 0.00848 0.00249 2.10994 A28 2.07985 0.00213 0.00232 0.00312 0.00515 2.08501 A29 1.70933 0.00584 0.00648 0.03578 0.04293 1.75225 A30 1.85719 0.01043 -0.00513 -0.03089 -0.03821 1.81898 A31 1.86914 0.00204 -0.01585 -0.00070 -0.01721 1.85193 A32 1.93353 0.00839 0.01264 -0.00442 0.00885 1.94238 A33 1.85664 -0.00147 -0.00188 0.01101 0.00869 1.86532 A34 2.23455 -0.01831 -0.00587 0.00246 -0.00235 2.23220 A35 1.70222 0.00524 0.00201 0.02784 0.03004 1.73226 A36 1.83909 0.00685 -0.00150 -0.02558 -0.02820 1.81090 A37 1.83795 0.00241 -0.00730 -0.00304 -0.01085 1.82711 A38 1.95119 0.00672 0.01076 -0.00078 0.01029 1.96148 A39 1.85198 -0.00147 0.00111 0.00664 0.00753 1.85951 A40 1.51455 -0.00064 0.00449 0.00191 0.00601 1.52056 A41 1.25075 0.01236 -0.00035 0.00324 0.00334 1.25409 A42 2.25055 -0.00564 -0.00264 0.00344 0.00100 2.25155 A43 1.98178 -0.00031 0.01132 -0.00741 0.00495 1.98672 A44 2.09837 0.00260 -0.00054 0.00318 0.00234 2.10071 A45 2.13025 -0.00467 -0.00964 -0.00093 -0.01121 2.11904 A46 1.87254 0.00024 0.00333 0.00901 0.01214 1.88468 A47 1.90304 0.00040 -0.00499 0.00107 -0.00461 1.89843 A48 2.00308 -0.00011 0.00959 -0.01328 -0.00226 2.00082 A49 1.86878 -0.00020 -0.00410 -0.00120 -0.00504 1.86374 A50 1.89439 0.00081 0.00082 0.00914 0.00985 1.90424 A51 1.91696 -0.00111 -0.00557 -0.00369 -0.00990 1.90705 A52 2.01739 0.00168 0.00617 -0.01175 -0.00459 2.01280 A53 1.87257 0.00012 0.00246 0.01058 0.01269 1.88526 A54 1.89345 -0.00040 -0.00146 0.00120 -0.00057 1.89288 A55 1.89010 0.00005 0.00087 0.00721 0.00806 1.89816 A56 1.91735 -0.00153 -0.00480 -0.00437 -0.00969 1.90766 A57 1.86695 0.00004 -0.00397 -0.00193 -0.00573 1.86122 D1 -0.00834 0.00045 0.00567 0.00333 0.00889 0.00054 D2 2.11794 0.00021 0.04115 -0.06627 -0.02477 2.09316 D3 -2.55047 -0.00307 0.05851 -0.03401 0.02540 -2.52507 D4 3.13087 0.00091 0.00284 0.02109 0.02353 -3.12879 D5 -1.02604 0.00067 0.03832 -0.04850 -0.01013 -1.03617 D6 0.58873 -0.00261 0.05568 -0.01625 0.04004 0.62878 D7 0.03188 -0.00083 -0.01200 -0.00268 -0.01443 0.01745 D8 -3.10793 -0.00118 -0.00984 -0.01596 -0.02546 -3.13339 D9 -0.01701 0.00006 0.00241 -0.00272 -0.00038 -0.01739 D10 1.74995 0.00989 0.02738 -0.02300 0.00234 1.75229 D11 -2.89586 -0.00068 0.02638 -0.02210 0.00321 -2.89264 D12 -1.80884 -0.01070 -0.02765 0.02189 -0.00367 -1.81251 D13 -0.04188 -0.00087 -0.00268 0.00161 -0.00095 -0.04283 D14 1.59550 -0.01143 -0.00368 0.00250 -0.00008 1.59542 D15 2.88015 0.00088 -0.02374 0.01809 -0.00461 2.87554 D16 -1.63608 0.01072 0.00123 -0.00220 -0.00189 -1.63796 D17 0.00131 0.00015 0.00023 -0.00130 -0.00102 0.00029 D18 2.75852 0.00152 0.01905 -0.05259 -0.03251 2.72601 D19 -1.56935 0.00675 0.03530 -0.06707 -0.03364 -1.60298 D20 -1.66630 -0.00314 -0.04329 0.01842 -0.02492 -1.69122 D21 2.57397 0.00306 -0.04936 0.03594 -0.01462 2.55935 D22 0.38058 0.00394 -0.05289 0.02952 -0.02387 0.35670 D23 2.04169 -0.00635 0.00585 -0.01628 -0.00934 2.03235 D24 -0.00123 -0.00015 -0.00022 0.00123 0.00096 -0.00027 D25 -2.19462 0.00073 -0.00375 -0.00519 -0.00830 -2.20292 D26 0.03614 -0.00054 -0.00962 0.00102 -0.00835 0.02779 D27 -3.10552 -0.00013 -0.00791 -0.01526 -0.02288 -3.12841 D28 -2.07868 -0.00177 -0.04567 0.05377 0.00817 -2.07051 D29 1.06284 -0.00135 -0.04396 0.03749 -0.00636 1.05647 D30 2.52989 0.00160 -0.05893 0.03648 -0.02306 2.50683 D31 -0.61178 0.00201 -0.05722 0.02020 -0.03759 -0.64937 D32 1.57178 -0.00503 -0.02926 0.05157 0.02348 1.59527 D33 -2.77686 0.00008 -0.01618 0.04018 0.02274 -2.75412 D34 -0.07724 0.00001 -0.02617 0.05289 0.02711 -0.05013 D35 -0.00122 -0.00015 -0.00022 0.00122 0.00095 -0.00027 D36 -2.02785 0.00272 -0.01071 0.01069 -0.00126 -2.02911 D37 2.21663 -0.00019 0.00193 0.00936 0.01066 2.22728 D38 -2.52930 -0.00220 0.04551 -0.03158 0.01496 -2.51434 D39 1.72726 0.00066 0.03502 -0.02211 0.01274 1.74000 D40 -0.31145 -0.00224 0.04765 -0.02343 0.02466 -0.28679 D41 2.08353 -0.00281 0.02994 -0.04829 -0.01761 2.06592 D42 0.05690 0.00005 0.01945 -0.03882 -0.01982 0.03708 D43 -1.98181 -0.00286 0.03209 -0.04015 -0.00791 -1.98971 D44 -0.04225 0.00088 0.01345 0.00099 0.01415 -0.02810 D45 3.09940 0.00057 0.01212 0.01340 0.02531 3.12471 D46 -2.13150 0.00328 -0.02224 0.05180 0.02905 -2.10245 D47 2.23627 0.00009 -0.02119 0.03484 0.01507 2.25135 D48 0.09628 -0.00135 0.03178 -0.06609 -0.03409 0.06219 D49 2.12429 -0.00286 0.02071 -0.04290 -0.02199 2.10230 D50 -2.25536 -0.00105 0.02221 -0.03247 -0.01114 -2.26650 D51 2.07384 -0.00333 0.04114 -0.05147 -0.01042 2.06342 D52 -2.19158 0.00047 0.03600 -0.04107 -0.00534 -2.19691 D53 -2.82512 0.00395 0.04015 -0.04475 -0.00528 -2.83040 D54 -0.80735 0.00775 0.03501 -0.03436 -0.00020 -0.80755 D55 -0.12140 -0.00433 0.04760 -0.05581 -0.00834 -0.12974 D56 1.89637 -0.00053 0.04246 -0.04541 -0.00326 1.89311 D57 0.00118 0.00013 0.00022 -0.00117 -0.00092 0.00026 D58 1.19483 0.01367 -0.00052 0.00511 0.00463 1.19946 D59 -2.33925 0.00643 0.00038 -0.00848 -0.00793 -2.34718 D60 -0.81562 -0.00654 0.00589 -0.01702 -0.01085 -0.82647 D61 0.37803 0.00700 0.00515 -0.01074 -0.00530 0.37274 D62 3.12714 -0.00024 0.00605 -0.02433 -0.01786 3.10928 D63 -1.24738 -0.01554 0.00367 -0.00482 -0.00109 -1.24847 D64 -0.05373 -0.00200 0.00293 0.00146 0.00446 -0.04927 D65 2.69537 -0.00924 0.00383 -0.01213 -0.00810 2.68727 D66 2.32470 -0.00629 -0.00169 0.00450 0.00257 2.32727 D67 -2.76483 0.00726 -0.00243 0.01078 0.00811 -2.75671 D68 -0.01572 0.00002 -0.00152 -0.00281 -0.00445 -0.02017 D69 2.63308 0.00871 -0.06303 0.06651 0.00278 2.63586 D70 0.61484 0.00861 -0.05743 0.06257 0.00463 0.61947 D71 -1.54369 0.00984 -0.05296 0.07618 0.02277 -1.52091 D72 -1.20210 -0.00701 -0.05400 0.03118 -0.02230 -1.22440 D73 3.06284 -0.00711 -0.04839 0.02724 -0.02044 3.04240 D74 0.90431 -0.00587 -0.04393 0.04086 -0.00230 0.90201 D75 0.82344 -0.00112 -0.06760 0.03431 -0.03324 0.79020 D76 -1.19480 -0.00122 -0.06199 0.03038 -0.03138 -1.22619 D77 2.92985 0.00002 -0.05753 0.04399 -0.01324 2.91661 D78 -0.11577 0.00151 -0.03828 0.07929 0.04087 -0.07491 D79 -1.47597 -0.00425 -0.03845 0.07218 0.03421 -1.44177 D80 2.06617 0.00127 -0.04165 0.08504 0.04344 2.10961 D81 -2.08347 0.00321 -0.03084 0.04130 0.01027 -2.07320 D82 2.83952 -0.00255 -0.03101 0.03418 0.00361 2.84313 D83 0.09848 0.00297 -0.03421 0.04705 0.01284 0.11132 D84 2.19626 0.00031 -0.03306 0.03555 0.00258 2.19884 D85 0.83606 -0.00545 -0.03323 0.02844 -0.00408 0.83198 D86 -1.90498 0.00007 -0.03643 0.04131 0.00515 -1.89983 D87 1.73908 -0.00808 0.02661 -0.04548 -0.01856 1.72051 D88 -2.43397 -0.00685 0.03382 -0.03598 -0.00166 -2.43563 D89 -0.42270 -0.00694 0.02971 -0.03216 -0.00207 -0.42478 D90 -0.75578 0.00498 0.02602 -0.02202 0.00324 -0.75254 D91 1.35436 0.00622 0.03323 -0.01251 0.02014 1.37450 D92 -2.91756 0.00612 0.02912 -0.00869 0.01973 -2.89783 D93 -2.75060 -0.00039 0.02866 -0.02180 0.00663 -2.74397 D94 -0.64046 0.00085 0.03587 -0.01229 0.02353 -0.61693 D95 1.37080 0.00075 0.03176 -0.00848 0.02312 1.39393 D96 -0.11708 0.00035 0.01254 -0.01055 0.00176 -0.11532 D97 -2.21772 -0.00095 0.00439 -0.02182 -0.01770 -2.23541 D98 2.03215 -0.00018 0.01123 -0.02121 -0.01006 2.02209 D99 1.97727 0.00118 0.02411 -0.00105 0.02312 2.00039 D100 -0.12337 -0.00013 0.01597 -0.01232 0.00367 -0.11970 D101 -2.15669 0.00065 0.02280 -0.01171 0.01131 -2.14538 D102 -2.26818 0.00078 0.01665 0.00069 0.01713 -2.25104 D103 1.91437 -0.00052 0.00850 -0.01058 -0.00232 1.91205 D104 -0.11895 0.00025 0.01533 -0.00997 0.00532 -0.11363 Item Value Threshold Converged? Maximum Force 0.003438 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.091672 0.001800 NO RMS Displacement 0.013100 0.001200 NO Predicted change in Energy=-7.260346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417637 -1.663188 1.132741 2 6 0 -0.048694 -0.346133 0.706587 3 6 0 -0.059484 -0.318695 -0.722707 4 6 0 0.426801 -1.621088 -1.194525 5 8 0 0.681455 -2.409113 -0.047652 6 1 0 -1.674426 -0.552296 1.564635 7 1 0 -1.653073 -0.556022 -1.577682 8 8 0 0.635570 -2.149534 -2.272016 9 8 0 0.613411 -2.245952 2.184176 10 6 0 -0.182544 1.119481 0.806855 11 6 0 -1.427055 0.558318 1.429149 12 6 0 -1.434101 0.549151 -1.378362 13 6 0 -0.194249 1.152522 -0.765009 14 1 0 -1.442346 0.933467 -2.449780 15 1 0 0.410805 1.882769 -1.306214 16 1 0 0.451806 1.822107 1.355069 17 1 0 -1.419565 0.900190 2.512030 18 6 0 -2.681563 1.146438 0.787320 19 1 0 -2.756991 2.224014 1.096771 20 1 0 -3.581224 0.624611 1.208540 21 6 0 -2.716574 1.061322 -0.722302 22 1 0 -2.935096 2.082697 -1.136827 23 1 0 -3.566041 0.398157 -1.036975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460720 0.000000 3 C 2.340511 1.429598 0.000000 4 C 2.327665 2.337912 1.468098 0.000000 5 O 1.421032 2.314709 2.318304 1.414620 0.000000 6 H 2.407766 1.849798 2.809723 3.629109 3.405497 7 H 3.586091 2.799281 1.823961 2.367922 3.350367 8 O 3.446214 3.548598 2.497084 1.218124 2.239928 9 O 1.217973 2.496190 3.552053 3.441061 2.238819 10 C 2.865251 1.475125 2.103106 3.447832 3.731976 11 C 2.902729 1.800002 2.696273 3.882044 3.928409 12 C 3.824789 2.658551 1.752886 2.864732 3.872684 13 C 3.450229 2.105409 1.477982 2.874561 3.737204 14 H 4.799647 3.679986 2.542243 3.405162 4.631802 15 H 4.303760 3.038176 2.325531 3.505673 4.480789 16 H 3.492545 2.317821 3.026814 4.284465 4.463584 17 H 3.442187 2.586935 3.714704 4.848140 4.681639 18 C 4.197422 3.027587 3.361859 4.609646 4.964776 19 H 5.018953 3.754034 4.129457 5.492848 5.882047 20 H 4.607674 3.697712 4.125796 5.184800 5.380700 21 C 4.548342 3.337699 2.994090 4.159222 4.903638 22 H 5.515742 4.198655 3.769260 5.002370 5.868739 23 H 4.982619 3.995711 3.592852 4.477160 5.186592 6 7 8 9 10 6 H 0.000000 7 H 3.142392 0.000000 8 O 4.754696 2.873894 0.000000 9 O 2.913159 4.705783 4.457290 0.000000 10 C 2.365328 3.264320 4.564561 3.722458 0.000000 11 C 1.145868 3.214635 5.028470 3.549295 1.500320 12 C 3.151534 1.144152 3.516398 4.969565 2.582023 13 C 3.244159 2.389085 3.723337 4.571611 1.572255 14 H 4.286827 1.738832 3.722127 5.984011 3.496767 15 H 4.303429 3.206398 4.152440 5.410195 2.323733 16 H 3.194146 4.322851 5.381769 4.154832 1.093902 17 H 1.752777 4.347508 6.034193 3.760144 2.118001 18 C 2.122320 3.090210 5.588053 4.931163 2.499240 19 H 3.016412 4.012473 6.479669 5.702863 2.816348 20 H 2.268875 3.588132 6.131191 5.175612 3.457929 21 C 2.986623 2.116249 4.893678 5.520369 2.960239 22 H 3.978740 2.966610 5.652441 6.508315 3.504601 23 H 3.354093 2.205055 5.066517 5.902114 3.920213 11 12 13 14 15 11 C 0.000000 12 C 2.807535 0.000000 13 C 2.585966 1.509136 0.000000 14 H 3.897059 1.138290 2.108124 0.000000 15 H 3.551635 2.277591 1.091903 2.375518 0.000000 16 H 2.265561 3.556501 2.315267 4.342162 2.662290 17 H 1.135589 3.906224 3.507714 4.961974 4.346803 18 C 1.526964 2.569648 2.931978 3.472728 3.806285 19 H 2.157254 3.268254 3.343945 3.996477 3.990703 20 H 2.166451 3.362721 3.955400 4.248941 4.882954 21 C 2.558245 1.528879 2.524335 2.150392 3.285761 22 H 3.343972 2.159419 2.918170 2.296275 3.356145 23 H 3.268437 2.164373 3.465835 2.606272 4.253453 16 17 18 19 20 16 H 0.000000 17 H 2.385481 0.000000 18 C 3.255283 2.151255 0.000000 19 H 3.244168 2.354607 1.123663 0.000000 20 H 4.209608 2.539252 1.122105 1.802760 0.000000 21 C 3.864311 3.488423 1.512425 2.159285 2.160205 22 H 4.212903 4.124234 2.154809 2.245139 2.836237 23 H 4.888006 4.177898 2.161083 2.922531 2.256956 21 22 23 21 C 0.000000 22 H 1.123740 0.000000 23 H 1.122675 1.801593 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 -1.569353 1.181930 -0.083129 2 6 0 -0.269674 0.715929 0.393717 3 6 0 -0.281883 -0.713617 0.393646 4 6 0 -1.608246 -1.145334 -0.064280 5 8 0 -2.345258 0.024693 -0.362605 6 1 0 0.631172 1.557887 -0.985173 7 1 0 0.526278 -1.582748 -0.991389 8 8 0 -2.178649 -2.206035 -0.246976 9 8 0 -2.113418 2.250500 -0.296690 10 6 0 0.947489 0.776603 1.224876 11 6 0 1.325393 1.397002 -0.087851 12 6 0 1.243817 -1.409193 -0.117260 13 6 0 0.936167 -0.795611 1.226748 14 1 0 1.514990 -2.490189 0.114294 15 1 0 1.098113 -1.347599 2.154830 16 1 0 1.100151 1.314671 2.164982 17 1 0 1.614466 2.470706 0.142711 18 6 0 2.559481 0.724020 -0.684291 19 1 0 3.446380 1.004559 -0.053951 20 1 0 2.742375 1.146879 -1.707452 21 6 0 2.473730 -0.783230 -0.775254 22 1 0 3.388105 -1.226768 -0.295690 23 1 0 2.495060 -1.091659 -1.854521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3276435 0.8026127 0.5878257 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 468.3554328313 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) = 0.161303028880 A.U. after 13 cycles Convg = 0.7892D-08 -V/T = 1.0034 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 -0.000761948 -0.001033626 0.001236936 2 6 0.091576133 -0.059761655 -0.046263248 3 6 0.091224027 -0.058527513 0.041863503 4 6 -0.000929945 -0.000961733 -0.001385269 5 8 0.001239990 -0.000815899 -0.000014094 6 1 0.000594460 0.001177953 -0.003423770 7 1 -0.000302925 -0.002589098 0.003382868 8 8 0.000596881 0.000153682 0.000026681 9 8 0.000624334 0.000249832 -0.000039520 10 6 0.000328209 0.001231463 0.000122398 11 6 -0.092406350 0.058194468 0.048791374 12 6 -0.089864776 0.061261459 -0.046736041 13 6 -0.001347577 -0.000659328 0.002673404 14 1 0.000311066 -0.000896844 -0.000287517 15 1 -0.000277892 0.000911190 -0.000167459 16 1 0.000054448 0.000674139 -0.000313551 17 1 0.000782647 -0.000770268 -0.000049459 18 6 -0.000471838 0.001305143 -0.000032981 19 1 0.000076549 -0.000147776 -0.000413928 20 1 -0.000219641 0.000192086 0.000249634 21 6 -0.000763475 0.000761384 0.000569445 22 1 0.000133066 -0.000145453 0.000307485 23 1 -0.000195441 0.000196393 -0.000096890 ------------------------------------------------------------------- Cartesian Forces: Max 0.092406350 RMS 0.028482676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057437240 RMS 0.008260883 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.14D-03 DEPred=-7.26D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D+00 6.2507D-01 Trust test= 1.57D+00 RLast= 2.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00355 0.00844 0.00923 0.01100 0.01363 Eigenvalues --- 0.01667 0.02309 0.02527 0.03006 0.03248 Eigenvalues --- 0.03700 0.04063 0.04203 0.04887 0.05047 Eigenvalues --- 0.05228 0.05564 0.05623 0.06089 0.06531 Eigenvalues --- 0.07093 0.07630 0.07886 0.08777 0.08893 Eigenvalues --- 0.09171 0.09384 0.10129 0.11821 0.12492 Eigenvalues --- 0.13800 0.14822 0.15730 0.16857 0.21360 Eigenvalues --- 0.22627 0.24976 0.25420 0.25496 0.27975 Eigenvalues --- 0.28226 0.30434 0.30951 0.30980 0.31009 Eigenvalues --- 0.31014 0.31045 0.31617 0.33284 0.33550 Eigenvalues --- 0.33674 0.34700 0.35319 0.37466 0.40269 Eigenvalues --- 0.43013 0.45015 0.52458 0.75509 0.96956 Eigenvalues --- 0.996521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.61506531D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= 0.164975256325647 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.79260 0.09562 0.00256 0.00000 0.10921 Point # 5 is marked for removal RFO step: Lambda=-2.11126034D-03 EMin= 3.54640119D-03 Iteration 1 RMS(Cart)= 0.03064733 RMS(Int)= 0.00110481 Iteration 2 RMS(Cart)= 0.00101862 RMS(Int)= 0.00019973 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00019973 Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00002055 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00002317 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00002488 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00002586 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76036 0.00212 0.00153 0.00252 0.00390 2.76426 R2 2.68536 -0.00084 0.00027 0.00211 0.00271 2.68807 R3 2.30164 -0.00005 -0.00004 0.00073 0.00069 2.30233 R4 2.70155 -0.00597 0.00018 0.00380 0.00324 2.70479 R5 3.49561 0.01689 0.00373 -0.02668 -0.02228 3.47333 R6 2.78758 0.02014 0.00157 0.00374 0.00547 2.79305 R7 3.40151 0.05744 0.00000 0.00000 -0.00001 3.40150 R8 2.77430 0.00200 0.00156 0.00191 0.00337 2.77767 R9 3.44679 0.02029 -0.00044 -0.01292 -0.01298 3.43380 R10 3.31248 0.05192 0.00000 0.00000 -0.00001 3.31246 R11 2.79298 0.02183 0.00237 0.00099 0.00363 2.79661 R12 2.67324 -0.00095 -0.00009 0.00324 0.00351 2.67675 R13 2.30192 0.00001 -0.00002 0.00072 0.00070 2.30262 R14 4.46982 0.00128 -0.00128 -0.00569 -0.00766 4.46217 R15 2.16538 0.00718 -0.00293 0.00820 0.00562 2.17100 R16 2.16213 0.01105 -0.00006 0.00465 0.00456 2.16670 R17 2.83519 0.02258 0.00103 -0.00144 -0.00018 2.83501 R18 2.97113 0.00300 -0.00263 0.00267 0.00020 2.97133 R19 2.06717 0.00031 0.00045 -0.00071 -0.00026 2.06692 R20 2.14595 -0.00027 0.00148 -0.00858 -0.00710 2.13885 R21 2.88554 0.00239 -0.00119 0.00464 0.00353 2.88908 R22 2.85185 0.02085 0.00091 -0.00490 -0.00403 2.84782 R23 2.15106 -0.00003 0.00084 -0.00513 -0.00429 2.14677 R24 2.88916 0.00367 -0.00125 0.00671 0.00551 2.89468 R25 2.06340 0.00054 0.00039 0.00081 0.00120 2.06460 R26 2.12342 -0.00026 0.00033 -0.00237 -0.00204 2.12138 R27 2.12047 0.00018 0.00037 0.00020 0.00057 2.12104 R28 2.85807 0.00437 0.00006 0.00045 0.00067 2.85874 R29 2.12356 -0.00027 0.00036 -0.00239 -0.00203 2.12153 R30 2.12155 0.00006 0.00017 0.00035 0.00052 2.12207 A1 1.86525 0.00114 0.00083 -0.00112 -0.00064 1.86461 A2 2.39584 -0.00057 -0.00040 0.00009 -0.00011 2.39573 A3 2.02204 -0.00058 -0.00044 0.00100 0.00076 2.02280 A4 1.88746 -0.00026 -0.00052 0.00011 -0.00005 1.88740 A5 1.61557 0.01018 0.00183 0.01412 0.01616 1.63173 A6 2.70211 -0.00111 -0.00563 0.01169 0.00653 2.70863 A7 2.04797 -0.00231 0.01913 -0.08721 -0.06809 1.97988 A8 1.61902 0.00199 -0.00018 -0.00019 -0.00017 1.61885 A9 1.87736 0.00031 -0.00030 0.00065 0.00059 1.87795 A10 2.06320 -0.00140 0.01633 -0.06644 -0.05024 2.01296 A11 1.61922 0.00050 -0.00089 -0.00030 -0.00107 1.61815 A12 1.59412 0.00884 0.00166 0.00894 0.01087 1.60499 A13 2.70000 -0.00036 -0.00506 0.01088 0.00640 2.70641 A14 1.60724 -0.00961 -0.00117 0.00366 0.00192 1.60917 A15 1.86843 0.00087 0.00079 -0.00149 -0.00100 1.86743 A16 2.38314 -0.00036 -0.00052 0.00109 0.00073 2.38387 A17 2.03154 -0.00051 -0.00026 0.00040 0.00030 2.03184 A18 1.92582 -0.00204 -0.00080 0.00184 0.00117 1.92699 A19 1.21045 0.02012 -0.00108 0.00921 0.00782 1.21827 A20 1.18688 0.01575 0.00017 0.00435 0.00436 1.19124 A21 1.29932 0.01411 -0.00069 -0.00060 -0.00141 1.29791 A22 1.52438 -0.00136 0.00048 -0.00074 -0.00041 1.52397 A23 2.23905 -0.00505 -0.00146 0.00407 0.00279 2.24184 A24 1.90757 -0.00080 0.01501 -0.06647 -0.05151 1.85607 A25 2.29052 -0.00111 -0.01492 0.06187 0.04693 2.33745 A26 2.00023 -0.00276 0.00441 -0.02058 -0.01627 1.98396 A27 2.10994 -0.00283 -0.00280 0.01103 0.00837 2.11830 A28 2.08501 0.00192 -0.00012 0.00429 0.00417 2.08918 A29 1.75225 0.00391 -0.00626 0.03134 0.02515 1.77741 A30 1.81898 0.01248 0.00584 -0.01907 -0.01282 1.80616 A31 1.85193 0.00263 -0.00293 0.00923 0.00647 1.85841 A32 1.94238 0.00708 0.00335 -0.01619 -0.01291 1.92947 A33 1.86532 -0.00151 -0.00257 0.01568 0.01307 1.87840 A34 2.23220 -0.01792 -0.00193 -0.00113 -0.00368 2.22852 A35 1.73226 0.00405 -0.00542 0.02287 0.01759 1.74985 A36 1.81090 0.00884 0.00525 -0.01790 -0.01269 1.79821 A37 1.82711 0.00341 -0.00074 0.00849 0.00787 1.83498 A38 1.96148 0.00444 0.00228 -0.01273 -0.01042 1.95106 A39 1.85951 -0.00142 -0.00111 0.00946 0.00840 1.86791 A40 1.52056 -0.00113 0.00059 0.00122 0.00165 1.52222 A41 1.25409 0.01177 -0.00083 0.00103 0.00013 1.25422 A42 2.25155 -0.00510 -0.00129 0.00453 0.00345 2.25500 A43 1.98672 -0.00050 0.00362 -0.01291 -0.00921 1.97751 A44 2.10071 0.00267 -0.00071 0.00513 0.00437 2.10508 A45 2.11904 -0.00441 -0.00163 0.00211 0.00045 2.11950 A46 1.88468 -0.00018 -0.00115 0.00740 0.00627 1.89094 A47 1.89843 0.00024 -0.00109 0.00376 0.00265 1.90108 A48 2.00082 0.00016 0.00441 -0.02132 -0.01689 1.98393 A49 1.86374 0.00000 -0.00063 0.00149 0.00084 1.86458 A50 1.90424 0.00108 -0.00171 0.00880 0.00720 1.91144 A51 1.90705 -0.00128 -0.00023 0.00134 0.00102 1.90808 A52 2.01280 0.00203 0.00349 -0.01485 -0.01135 2.00145 A53 1.88526 -0.00043 -0.00163 0.00655 0.00497 1.89023 A54 1.89288 -0.00064 -0.00048 0.00319 0.00266 1.89553 A55 1.89816 0.00026 -0.00132 0.00667 0.00542 1.90358 A56 1.90766 -0.00158 0.00004 -0.00073 -0.00074 1.90692 A57 1.86122 0.00027 -0.00044 0.00025 -0.00019 1.86103 D1 0.00054 0.00012 0.00055 0.00123 0.00179 0.00234 D2 2.09316 0.00167 0.02211 -0.08717 -0.06517 2.02799 D3 -2.52507 -0.00334 0.01881 -0.04016 -0.02126 -2.54633 D4 -3.12879 0.00016 -0.00384 0.00416 0.00033 -3.12847 D5 -1.03617 0.00171 0.01772 -0.08424 -0.06664 -1.10281 D6 0.62878 -0.00330 0.01442 -0.03724 -0.02272 0.60606 D7 0.01745 -0.00047 -0.00205 -0.00088 -0.00294 0.01451 D8 -3.13339 -0.00051 0.00127 -0.00309 -0.00184 -3.13522 D9 -0.01739 0.00027 0.00107 -0.00112 -0.00005 -0.01745 D10 1.75229 0.01058 0.01075 -0.01851 -0.00793 1.74436 D11 -2.89264 -0.00021 0.01016 -0.02014 -0.01041 -2.90306 D12 -1.81251 -0.01088 -0.01058 0.02127 0.01076 -1.80175 D13 -0.04283 -0.00057 -0.00090 0.00389 0.00288 -0.03994 D14 1.59542 -0.01136 -0.00149 0.00226 0.00040 1.59583 D15 2.87554 0.00088 -0.00879 0.02004 0.01168 2.88722 D16 -1.63796 0.01119 0.00089 0.00265 0.00380 -1.63416 D17 0.00029 0.00041 0.00031 0.00102 0.00132 0.00161 D18 2.72601 0.00227 0.01457 -0.07370 -0.05834 2.66767 D19 -1.60298 0.00723 0.02147 -0.08785 -0.06656 -1.66955 D20 -1.69122 -0.00243 -0.01259 0.01619 0.00344 -1.68778 D21 2.55935 0.00271 -0.01722 0.03755 0.02020 2.57955 D22 0.35670 0.00398 -0.01675 0.03022 0.01336 0.37006 D23 2.03235 -0.00553 0.00434 -0.02232 -0.01801 2.01434 D24 -0.00027 -0.00038 -0.00029 -0.00096 -0.00124 -0.00151 D25 -2.20292 0.00089 0.00019 -0.00829 -0.00808 -2.21100 D26 0.02779 -0.00051 -0.00229 0.00055 -0.00174 0.02606 D27 -3.12841 0.00031 0.00162 0.00076 0.00236 -3.12605 D28 -2.07051 -0.00243 -0.02051 0.06811 0.04776 -2.02275 D29 1.05647 -0.00161 -0.01660 0.06831 0.05185 1.10833 D30 2.50683 0.00147 -0.01947 0.03697 0.01742 2.52425 D31 -0.64937 0.00230 -0.01556 0.03717 0.02152 -0.62785 D32 1.59527 -0.00497 -0.01688 0.06824 0.05147 1.64674 D33 -2.75412 0.00022 -0.01136 0.05901 0.04702 -2.70710 D34 -0.05013 -0.00023 -0.01637 0.07169 0.05543 0.00530 D35 -0.00027 -0.00038 -0.00029 -0.00096 -0.00124 -0.00151 D36 -2.02911 0.00227 -0.00413 0.01361 0.00932 -2.01979 D37 2.22728 -0.00061 -0.00143 0.00998 0.00852 2.23581 D38 -2.51434 -0.00228 0.01557 -0.03498 -0.01924 -2.53358 D39 1.74000 0.00037 0.01172 -0.02040 -0.00867 1.73133 D40 -0.28679 -0.00251 0.01443 -0.02404 -0.00947 -0.29626 D41 2.06592 -0.00247 0.01594 -0.06738 -0.05158 2.01434 D42 0.03708 0.00018 0.01210 -0.05281 -0.04102 -0.00394 D43 -1.98971 -0.00270 0.01481 -0.05644 -0.04182 -2.03153 D44 -0.02810 0.00065 0.00270 0.00020 0.00292 -0.02518 D45 3.12471 0.00002 -0.00030 0.00004 -0.00023 3.12448 D46 -2.10245 0.00301 -0.01516 0.07081 0.05582 -2.04663 D47 2.25135 -0.00033 -0.01183 0.04892 0.03714 2.28848 D48 0.06219 -0.00053 0.02012 -0.08891 -0.06876 -0.00657 D49 2.10230 -0.00226 0.01307 -0.05589 -0.04297 2.05933 D50 -2.26650 -0.00018 0.01143 -0.04323 -0.03190 -2.29840 D51 2.06342 -0.00299 0.01904 -0.08391 -0.06477 1.99865 D52 -2.19691 0.00033 0.01588 -0.06825 -0.05219 -2.24910 D53 -2.83040 0.00373 0.01757 -0.07753 -0.06002 -2.89043 D54 -0.80755 0.00705 0.01441 -0.06186 -0.04744 -0.85499 D55 -0.12974 -0.00442 0.02126 -0.08931 -0.06803 -0.19778 D56 1.89311 -0.00110 0.01810 -0.07364 -0.05545 1.83766 D57 0.00026 0.00037 0.00028 0.00093 0.00120 0.00146 D58 1.19946 0.01306 -0.00117 0.00561 0.00421 1.20367 D59 -2.34718 0.00634 0.00181 -0.00832 -0.00671 -2.35389 D60 -0.82647 -0.00566 0.00467 -0.01531 -0.01044 -0.83690 D61 0.37274 0.00703 0.00322 -0.01064 -0.00744 0.36530 D62 3.10928 0.00032 0.00620 -0.02457 -0.01835 3.09093 D63 -1.24847 -0.01528 0.00173 -0.00218 -0.00025 -1.24872 D64 -0.04927 -0.00259 0.00027 0.00250 0.00275 -0.04652 D65 2.68727 -0.00931 0.00326 -0.01143 -0.00816 2.67911 D66 2.32727 -0.00599 -0.00123 0.00746 0.00635 2.33362 D67 -2.75671 0.00670 -0.00268 0.01213 0.00935 -2.74736 D68 -0.02017 -0.00001 0.00030 -0.00180 -0.00156 -0.02173 D69 2.63586 0.00847 -0.02644 0.11172 0.08552 2.72138 D70 0.61947 0.00845 -0.02452 0.10407 0.07976 0.69923 D71 -1.52091 0.00983 -0.02646 0.11432 0.08809 -1.43283 D72 -1.22440 -0.00609 -0.01752 0.06749 0.04987 -1.17454 D73 3.04240 -0.00611 -0.01561 0.05984 0.04411 3.08650 D74 0.90201 -0.00473 -0.01755 0.07009 0.05244 0.95444 D75 0.79020 -0.00013 -0.02083 0.07910 0.05827 0.84847 D76 -1.22619 -0.00016 -0.01891 0.07144 0.05252 -1.17367 D77 2.91661 0.00123 -0.02085 0.08169 0.06085 2.97745 D78 -0.07491 0.00060 -0.02420 0.10735 0.08279 0.00788 D79 -1.44177 -0.00440 -0.02288 0.09989 0.07689 -1.36488 D80 2.10961 0.00056 -0.02612 0.11325 0.08692 2.19653 D81 -2.07320 0.00303 -0.01478 0.06731 0.05236 -2.02084 D82 2.84313 -0.00196 -0.01347 0.05984 0.04645 2.88958 D83 0.11132 0.00300 -0.01670 0.07321 0.05648 0.16780 D84 2.19884 0.00060 -0.01410 0.05735 0.04296 2.24180 D85 0.83198 -0.00439 -0.01279 0.04988 0.03705 0.86903 D86 -1.89983 0.00056 -0.01602 0.06325 0.04708 -1.85275 D87 1.72051 -0.00837 0.01477 -0.07230 -0.05772 1.66279 D88 -2.43563 -0.00699 0.01422 -0.06873 -0.05464 -2.49027 D89 -0.42478 -0.00723 0.01262 -0.06337 -0.05087 -0.47565 D90 -0.75254 0.00435 0.01000 -0.04160 -0.03156 -0.78410 D91 1.37450 0.00573 0.00945 -0.03803 -0.02848 1.34602 D92 -2.89783 0.00549 0.00785 -0.03267 -0.02471 -2.92254 D93 -2.74397 -0.00115 0.01038 -0.05078 -0.04049 -2.78446 D94 -0.61693 0.00023 0.00982 -0.04722 -0.03742 -0.65434 D95 1.39393 -0.00001 0.00822 -0.04186 -0.03364 1.36028 D96 -0.11532 0.00029 0.00478 -0.01556 -0.01070 -0.12602 D97 -2.23541 -0.00074 0.00548 -0.01896 -0.01346 -2.24887 D98 2.02209 -0.00034 0.00670 -0.02257 -0.01584 2.00625 D99 2.00039 0.00098 0.00509 -0.01397 -0.00883 1.99156 D100 -0.11970 -0.00005 0.00579 -0.01737 -0.01159 -0.13129 D101 -2.14538 0.00035 0.00701 -0.02098 -0.01397 -2.15935 D102 -2.25104 0.00086 0.00327 -0.00648 -0.00316 -2.25421 D103 1.91205 -0.00017 0.00397 -0.00988 -0.00592 1.90613 D104 -0.11363 0.00023 0.00519 -0.01349 -0.00830 -0.12193 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.212392 0.001800 NO RMS Displacement 0.030553 0.001200 NO Predicted change in Energy=-1.435409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438008 -1.661127 1.135955 2 6 0 -0.035241 -0.344321 0.709587 3 6 0 -0.048798 -0.317504 -0.721409 4 6 0 0.442578 -1.619361 -1.194980 5 8 0 0.705025 -2.405610 -0.046356 6 1 0 -1.700228 -0.577895 1.452242 7 1 0 -1.674604 -0.581914 -1.488652 8 8 0 0.653536 -2.146998 -2.272859 9 8 0 0.637921 -2.242840 2.187618 10 6 0 -0.192492 1.121906 0.809564 11 6 0 -1.437790 0.539791 1.410440 12 6 0 -1.441350 0.533416 -1.361189 13 6 0 -0.205228 1.153535 -0.762425 14 1 0 -1.443693 0.866035 -2.447423 15 1 0 0.381927 1.895449 -1.308737 16 1 0 0.425623 1.836176 1.360992 17 1 0 -1.424308 0.816330 2.507884 18 6 0 -2.681466 1.175005 0.788260 19 1 0 -2.720765 2.252940 1.099237 20 1 0 -3.594601 0.680379 1.214085 21 6 0 -2.720054 1.082728 -0.721211 22 1 0 -2.916709 2.103104 -1.146112 23 1 0 -3.582834 0.433996 -1.030689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462783 0.000000 3 C 2.343524 1.431311 0.000000 4 C 2.331314 2.341242 1.469882 0.000000 5 O 1.422467 2.316971 2.320373 1.416475 0.000000 6 H 2.417742 1.838008 2.742222 3.561467 3.372177 7 H 3.537851 2.752492 1.817091 2.375921 3.326969 8 O 3.450006 3.552329 2.499464 1.218494 2.242063 9 O 1.218339 2.498419 3.555410 3.445120 2.240901 10 C 2.872166 1.478021 2.106282 3.454860 3.739185 11 C 2.904823 1.799998 2.684964 3.871167 3.922919 12 C 3.818866 2.652485 1.752879 2.865529 3.869571 13 C 3.455419 2.106962 1.479901 2.880227 3.742836 14 H 4.771577 3.662706 2.515079 3.362116 4.591925 15 H 4.316121 3.043720 2.329730 3.517174 4.494119 16 H 3.504557 2.321915 3.033117 4.298141 4.477883 17 H 3.389425 2.551566 3.688623 4.809268 4.630237 18 C 4.230325 3.052384 3.381955 4.636957 4.998570 19 H 5.029822 3.756279 4.130537 5.501353 5.894956 20 H 4.663763 3.738124 4.161084 5.233661 5.440480 21 C 4.577244 3.360338 3.016000 4.186644 4.935088 22 H 5.534563 4.211456 3.776854 5.014374 5.886843 23 H 5.025043 4.027376 3.626268 4.521859 5.236221 6 7 8 9 10 6 H 0.000000 7 H 2.941008 0.000000 8 O 4.677463 2.912852 0.000000 9 O 2.963065 4.649882 4.461534 0.000000 10 C 2.361276 3.222026 4.571961 3.729629 0.000000 11 C 1.148844 3.117536 5.015892 3.557473 1.500225 12 C 3.036021 1.146567 3.521976 4.962358 2.572573 13 C 3.183964 2.387101 3.729934 4.577010 1.572359 14 H 4.166309 1.751889 3.675216 5.956662 3.498420 15 H 4.251566 3.224751 4.164695 5.423603 2.327129 16 H 3.217967 4.287024 5.396526 4.167343 1.093765 17 H 1.770417 4.241466 5.996187 3.703225 2.120150 18 C 2.115741 3.047106 5.615015 4.965702 2.489631 19 H 3.029808 3.978444 6.489714 5.716413 2.784836 20 H 2.286618 3.547472 6.180575 5.235190 3.454406 21 C 2.919180 2.110205 4.921367 5.549476 2.955228 22 H 3.926707 2.978167 5.663884 6.529654 3.494105 23 H 3.276137 2.209784 5.113839 5.944554 3.918440 11 12 13 14 15 11 C 0.000000 12 C 2.771638 0.000000 13 C 2.572398 1.507004 0.000000 14 H 3.871638 1.136022 2.110846 0.000000 15 H 3.541624 2.276450 1.092541 2.385203 0.000000 16 H 2.270543 3.548667 2.317946 4.351959 2.670744 17 H 1.131830 3.879440 3.506392 4.955595 4.358163 18 C 1.528835 2.563133 2.921787 3.478101 3.781642 19 H 2.162811 3.263029 3.316987 4.016618 3.943709 20 H 2.170289 3.360078 3.952002 4.250590 4.863518 21 C 2.546157 1.531797 2.516160 2.157745 3.260060 22 H 3.341722 2.164916 2.898452 2.322397 3.309164 23 H 3.251387 2.169118 3.463802 2.601868 4.234677 16 17 18 19 20 16 H 0.000000 17 H 2.403683 0.000000 18 C 3.227874 2.160140 0.000000 19 H 3.184645 2.393520 1.122584 0.000000 20 H 4.185648 2.530330 1.122407 1.802700 0.000000 21 C 3.846887 3.489553 1.512780 2.164122 2.161501 22 H 4.186646 4.151474 2.158356 2.258857 2.837995 23 H 4.873805 4.162561 2.161049 2.930581 2.258285 21 22 23 21 C 0.000000 22 H 1.122667 0.000000 23 H 1.122951 1.800825 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 -1.580121 1.181653 -0.080819 2 6 0 -0.277582 0.718232 0.397057 3 6 0 -0.286204 -0.713052 0.396650 4 6 0 -1.612706 -1.149360 -0.062242 5 8 0 -2.353877 0.020799 -0.358548 6 1 0 0.629053 1.444286 -1.027419 7 1 0 0.531692 -1.495109 -1.025058 8 8 0 -2.181349 -2.211659 -0.243604 9 8 0 -2.126814 2.249250 -0.294624 10 6 0 0.951222 0.781592 1.215942 11 6 0 1.317799 1.379627 -0.110200 12 6 0 1.241800 -1.390892 -0.130910 13 6 0 0.942034 -0.790738 1.218540 14 1 0 1.469853 -2.484593 0.074892 15 1 0 1.121036 -1.346620 2.141903 16 1 0 1.118243 1.324108 2.150876 17 1 0 1.550490 2.470339 0.082782 18 6 0 2.585357 0.726411 -0.661509 19 1 0 3.446164 1.011383 0.000305 20 1 0 2.801737 1.151754 -1.677413 21 6 0 2.499272 -0.780844 -0.757813 22 1 0 3.397184 -1.232192 -0.257393 23 1 0 2.545646 -1.086249 -1.837442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3370042 0.7968883 0.5847801 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 468.2862185717 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) = 0.159767228034 A.U. after 14 cycles Convg = 0.3206D-08 -V/T = 1.0034 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 -0.000599085 0.000077893 0.000183328 2 6 0.093739285 -0.058494129 -0.046117272 3 6 0.093796293 -0.057899995 0.042259996 4 6 -0.000446115 0.000087204 -0.000127451 5 8 0.000335085 0.000822987 -0.000089002 6 1 -0.000000881 0.003012474 -0.002215322 7 1 -0.000491966 -0.001131545 0.003242360 8 8 0.000218295 0.000640688 0.001400141 9 8 0.000396114 0.000783805 -0.001331179 10 6 0.001227758 -0.000943108 -0.000791681 11 6 -0.093621529 0.055101859 0.046902600 12 6 -0.093071985 0.058433201 -0.046196521 13 6 0.000289562 -0.001106560 0.002477467 14 1 -0.000139156 -0.000946777 -0.000439997 15 1 -0.000337642 0.000299504 0.000163385 16 1 -0.000265361 0.000304428 -0.000164167 17 1 0.000139254 -0.000913137 0.000676574 18 6 -0.000994617 0.000531166 0.000365849 19 1 0.000322425 0.000002903 -0.000417401 20 1 0.000137539 0.000340737 0.000280291 21 6 -0.001258374 0.000593641 0.000027811 22 1 0.000439619 0.000126198 0.000219849 23 1 0.000185479 0.000276563 -0.000309657 ------------------------------------------------------------------- Cartesian Forces: Max 0.093796293 RMS 0.028623873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057658186 RMS 0.008288421 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.54D-03 DEPred=-1.44D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 4.22D-01 DXNew= 5.0454D+00 1.2663D+00 Trust test= 1.07D+00 RLast= 4.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00344 0.00817 0.00920 0.01008 0.01330 Eigenvalues --- 0.01451 0.02313 0.02700 0.03021 0.03281 Eigenvalues --- 0.03766 0.03965 0.04260 0.04963 0.05053 Eigenvalues --- 0.05307 0.05593 0.05711 0.06255 0.06565 Eigenvalues --- 0.07042 0.07626 0.08073 0.08729 0.08759 Eigenvalues --- 0.09153 0.09347 0.10196 0.11762 0.12727 Eigenvalues --- 0.14123 0.14840 0.15591 0.17036 0.21766 Eigenvalues --- 0.22693 0.24981 0.25460 0.25532 0.28144 Eigenvalues --- 0.28283 0.30357 0.30915 0.30959 0.31009 Eigenvalues --- 0.31014 0.31160 0.31530 0.33371 0.33572 Eigenvalues --- 0.33673 0.34698 0.35685 0.37545 0.40110 Eigenvalues --- 0.43027 0.45094 0.53281 0.74361 0.96956 Eigenvalues --- 1.005461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.45307473D-04. EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= 0.161303028879672 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.85089 0.00000 0.00264 0.00041 0.14606 Point # 5 is marked for removal RFO step: Lambda=-2.06025603D-03 EMin= 3.43805341D-03 Iteration 1 RMS(Cart)= 0.03099471 RMS(Int)= 0.00095954 Iteration 2 RMS(Cart)= 0.00093912 RMS(Int)= 0.00030565 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00030565 Iteration 1 RMS(Cart)= 0.00005396 RMS(Int)= 0.00004907 Iteration 2 RMS(Cart)= 0.00002838 RMS(Int)= 0.00005485 Iteration 3 RMS(Cart)= 0.00001495 RMS(Int)= 0.00006171 Iteration 4 RMS(Cart)= 0.00000789 RMS(Int)= 0.00006608 Iteration 5 RMS(Cart)= 0.00000417 RMS(Int)= 0.00006856 Iteration 6 RMS(Cart)= 0.00000221 RMS(Int)= 0.00006991 Iteration 7 RMS(Cart)= 0.00000118 RMS(Int)= 0.00007064 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00007103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76426 -0.00048 -0.00046 -0.00584 -0.00652 2.75774 R2 2.68807 -0.00264 -0.00030 -0.00256 -0.00238 2.68569 R3 2.30233 -0.00146 -0.00020 -0.00143 -0.00163 2.30070 R4 2.70479 -0.00693 -0.00102 0.00312 0.00149 2.70628 R5 3.47333 0.01785 0.00777 -0.01638 -0.00905 3.46428 R6 2.79305 0.01812 -0.00071 -0.00430 -0.00507 2.78799 R7 3.40150 0.05766 0.00000 0.00000 0.00001 3.40151 R8 2.77767 -0.00055 -0.00030 -0.00666 -0.00712 2.77055 R9 3.43380 0.02132 0.00182 -0.00909 -0.00758 3.42622 R10 3.31246 0.05247 0.00000 0.00000 0.00001 3.31247 R11 2.79661 0.02010 0.00041 -0.00576 -0.00558 2.79102 R12 2.67675 -0.00282 -0.00070 -0.00144 -0.00162 2.67513 R13 2.30262 -0.00148 -0.00014 -0.00162 -0.00176 2.30086 R14 4.46217 0.00077 -0.00075 -0.01315 -0.01364 4.44852 R15 2.17100 0.00576 -0.00462 -0.00048 -0.00585 2.16516 R16 2.16670 0.00936 -0.00139 0.00036 -0.00140 2.16530 R17 2.83501 0.02336 0.00116 0.00560 0.00585 2.84087 R18 2.97133 0.00269 -0.00356 -0.00103 -0.00441 2.96692 R19 2.06692 -0.00003 0.00034 -0.00113 -0.00079 2.06613 R20 2.13885 0.00043 0.00234 -0.00516 -0.00282 2.13603 R21 2.88908 0.00230 -0.00194 0.00698 0.00508 2.89415 R22 2.84782 0.02220 0.00098 -0.00029 0.00012 2.84794 R23 2.14677 0.00014 0.00133 -0.00409 -0.00276 2.14401 R24 2.89468 0.00309 -0.00232 0.00802 0.00551 2.90018 R25 2.06460 -0.00006 0.00021 0.00008 0.00028 2.06489 R26 2.12138 -0.00012 0.00041 -0.00194 -0.00153 2.11985 R27 2.12104 -0.00016 0.00023 -0.00010 0.00013 2.12117 R28 2.85874 0.00467 -0.00110 0.00669 0.00539 2.86413 R29 2.12153 -0.00005 0.00046 -0.00133 -0.00087 2.12067 R30 2.12207 -0.00022 0.00001 -0.00009 -0.00008 2.12199 A1 1.86461 0.00121 0.00052 -0.00028 -0.00029 1.86432 A2 2.39573 -0.00043 -0.00062 0.00071 0.00034 2.39607 A3 2.02280 -0.00079 0.00008 -0.00033 0.00000 2.02279 A4 1.88740 -0.00026 -0.00019 -0.00005 0.00025 1.88766 A5 1.63173 0.01011 -0.00015 0.02872 0.02845 1.66018 A6 2.70863 -0.00129 -0.00672 0.00633 0.00017 2.70880 A7 1.97988 -0.00158 0.02863 -0.09264 -0.06349 1.91638 A8 1.61885 0.00208 -0.00016 -0.00072 -0.00082 1.61803 A9 1.87795 0.00009 -0.00008 -0.00045 -0.00031 1.87764 A10 2.01296 -0.00122 0.02385 -0.06938 -0.04533 1.96762 A11 1.61815 0.00072 -0.00075 -0.00060 -0.00112 1.61702 A12 1.60499 0.00903 0.00036 0.02099 0.02134 1.62633 A13 2.70641 -0.00045 -0.00621 0.00563 -0.00007 2.70634 A14 1.60917 -0.00977 -0.00168 0.00143 -0.00011 1.60906 A15 1.86743 0.00108 0.00050 0.00005 0.00013 1.86756 A16 2.38387 -0.00032 -0.00082 0.00159 0.00098 2.38486 A17 2.03184 -0.00075 0.00029 -0.00160 -0.00110 2.03074 A18 1.92699 -0.00210 -0.00077 0.00081 0.00027 1.92725 A19 1.21827 0.02005 -0.00241 0.00637 0.00430 1.22258 A20 1.19124 0.01582 -0.00052 0.00341 0.00308 1.19432 A21 1.29791 0.01452 -0.00013 -0.00039 -0.00025 1.29765 A22 1.52397 -0.00135 0.00056 0.00022 0.00065 1.52462 A23 2.24184 -0.00507 -0.00221 0.00372 0.00140 2.24324 A24 1.85607 -0.00034 0.02245 -0.06787 -0.04533 1.81074 A25 2.33745 -0.00155 -0.02185 0.05963 0.03773 2.37518 A26 1.98396 -0.00259 0.00687 -0.02256 -0.01547 1.96849 A27 2.11830 -0.00314 -0.00425 0.00896 0.00463 2.12293 A28 2.08918 0.00189 -0.00058 0.00726 0.00664 2.09582 A29 1.77741 0.00288 -0.00917 0.02886 0.01978 1.79718 A30 1.80616 0.01287 0.00742 -0.01553 -0.00931 1.79685 A31 1.85841 0.00256 -0.00444 0.01328 0.00859 1.86700 A32 1.92947 0.00737 0.00502 -0.01778 -0.01262 1.91685 A33 1.87840 -0.00163 -0.00416 0.01590 0.01161 1.89001 A34 2.22852 -0.01814 -0.00146 -0.00727 -0.00801 2.22051 A35 1.74985 0.00397 -0.00760 0.02231 0.01468 1.76453 A36 1.79821 0.00879 0.00713 -0.01340 -0.00672 1.79149 A37 1.83498 0.00350 -0.00204 0.01470 0.01258 1.84756 A38 1.95106 0.00478 0.00347 -0.01609 -0.01281 1.93825 A39 1.86791 -0.00169 -0.00206 0.00776 0.00570 1.87362 A40 1.52222 -0.00144 0.00034 0.00110 0.00128 1.52350 A41 1.25422 0.01209 -0.00036 0.00153 0.00138 1.25561 A42 2.25500 -0.00498 -0.00199 0.00341 0.00141 2.25641 A43 1.97751 -0.00045 0.00548 -0.01304 -0.00732 1.97019 A44 2.10508 0.00269 -0.00124 0.00628 0.00503 2.11011 A45 2.11950 -0.00455 -0.00235 0.00118 -0.00132 2.11817 A46 1.89094 -0.00035 -0.00156 0.00346 0.00186 1.89280 A47 1.90108 0.00003 -0.00155 0.00398 0.00230 1.90338 A48 1.98393 0.00046 0.00731 -0.02251 -0.01487 1.96906 A49 1.86458 0.00010 -0.00086 0.00183 0.00102 1.86561 A50 1.91144 0.00089 -0.00293 0.00852 0.00548 1.91692 A51 1.90808 -0.00115 -0.00095 0.00607 0.00503 1.91310 A52 2.00145 0.00193 0.00540 -0.01762 -0.01211 1.98934 A53 1.89023 -0.00062 -0.00200 0.00229 0.00019 1.89042 A54 1.89553 -0.00075 -0.00067 0.00103 0.00043 1.89596 A55 1.90358 0.00040 -0.00220 0.00945 0.00725 1.91083 A56 1.90692 -0.00139 -0.00044 0.00413 0.00359 1.91051 A57 1.86103 0.00034 -0.00053 0.00196 0.00144 1.86247 D1 0.00234 -0.00007 -0.00167 0.00180 0.00010 0.00244 D2 2.02799 0.00216 0.02938 -0.08663 -0.05704 1.97095 D3 -2.54633 -0.00334 0.02050 -0.01878 0.00204 -2.54428 D4 -3.12847 -0.00004 -0.00051 -0.01021 -0.01087 -3.13934 D5 -1.10281 0.00219 0.03054 -0.09864 -0.06801 -1.17082 D6 0.60606 -0.00331 0.02166 -0.03079 -0.00893 0.59713 D7 0.01451 -0.00022 0.00167 -0.00285 -0.00110 0.01341 D8 -3.13522 -0.00024 0.00078 0.00621 0.00718 -3.12805 D9 -0.01745 0.00032 0.00106 -0.00017 0.00085 -0.01660 D10 1.74436 0.01054 0.01246 -0.00438 0.00703 1.75139 D11 -2.90306 -0.00005 0.01202 -0.00851 0.00300 -2.90005 D12 -1.80175 -0.01071 -0.01257 0.00597 -0.00531 -1.80706 D13 -0.03994 -0.00049 -0.00117 0.00176 0.00086 -0.03908 D14 1.59583 -0.01108 -0.00161 -0.00237 -0.00316 1.59267 D15 2.88722 0.00080 -0.01078 0.01052 0.00025 2.88747 D16 -1.63416 0.01101 0.00062 0.00631 0.00643 -1.62773 D17 0.00161 0.00042 0.00018 0.00218 0.00240 0.00401 D18 2.66767 0.00264 0.02238 -0.07910 -0.05592 2.61176 D19 -1.66955 0.00693 0.03074 -0.08697 -0.05771 -1.72726 D20 -1.68778 -0.00246 -0.01362 -0.00666 -0.02047 -1.70825 D21 2.57955 0.00252 -0.02071 0.01714 -0.00399 2.57556 D22 0.37006 0.00389 -0.01930 0.00492 -0.01458 0.35549 D23 2.01434 -0.00538 0.00691 -0.02585 -0.01874 1.99560 D24 -0.00151 -0.00041 -0.00018 -0.00205 -0.00226 -0.00377 D25 -2.21100 0.00096 0.00124 -0.01427 -0.01285 -2.22385 D26 0.02606 -0.00041 -0.00004 -0.00156 -0.00152 0.02454 D27 -3.12605 0.00030 -0.00230 0.00303 0.00081 -3.12524 D28 -2.02275 -0.00251 -0.02586 0.06479 0.03900 -1.98375 D29 1.10833 -0.00180 -0.02812 0.06939 0.04133 1.14966 D30 2.52425 0.00140 -0.02064 0.01323 -0.00763 2.51662 D31 -0.62785 0.00211 -0.02290 0.01783 -0.00530 -0.63315 D32 1.64674 -0.00423 -0.02417 0.07146 0.04829 1.69503 D33 -2.70710 0.00030 -0.01761 0.06698 0.04871 -2.65840 D34 0.00530 -0.00027 -0.02408 0.07643 0.05270 0.05800 D35 -0.00151 -0.00041 -0.00017 -0.00205 -0.00226 -0.00377 D36 -2.01979 0.00207 -0.00601 0.01270 0.00637 -2.01342 D37 2.23581 -0.00092 -0.00269 0.00991 0.00699 2.24279 D38 -2.53358 -0.00209 0.01884 -0.01574 0.00346 -2.53012 D39 1.73133 0.00039 0.01301 -0.00100 0.01209 1.74342 D40 -0.29626 -0.00260 0.01632 -0.00378 0.01271 -0.28355 D41 2.01434 -0.00228 0.02359 -0.07159 -0.04781 1.96653 D42 -0.00394 0.00020 0.01775 -0.05684 -0.03918 -0.04312 D43 -2.03153 -0.00279 0.02107 -0.05963 -0.03856 -2.07009 D44 -0.02518 0.00042 -0.00102 0.00273 0.00160 -0.02358 D45 3.12448 -0.00013 0.00073 -0.00082 -0.00020 3.12428 D46 -2.04663 0.00267 -0.02261 0.07236 0.04943 -1.99721 D47 2.28848 -0.00068 -0.01707 0.05037 0.03321 2.32169 D48 -0.00657 0.00043 0.02968 -0.09473 -0.06478 -0.07135 D49 2.05933 -0.00206 0.01900 -0.05678 -0.03771 2.02162 D50 -2.29840 -0.00016 0.01614 -0.04525 -0.02895 -2.32735 D51 1.99865 -0.00256 0.02832 -0.08817 -0.05998 1.93867 D52 -2.24910 0.00078 0.02336 -0.07099 -0.04795 -2.29705 D53 -2.89043 0.00401 0.02636 -0.07994 -0.05379 -2.94422 D54 -0.85499 0.00735 0.02139 -0.06275 -0.04176 -0.89676 D55 -0.19778 -0.00430 0.03128 -0.09319 -0.06195 -0.25972 D56 1.83766 -0.00095 0.02631 -0.07600 -0.04992 1.78774 D57 0.00146 0.00038 0.00017 0.00198 0.00220 0.00366 D58 1.20367 0.01322 -0.00131 0.00706 0.00591 1.20958 D59 -2.35389 0.00645 0.00305 -0.00650 -0.00328 -2.35717 D60 -0.83690 -0.00590 0.00571 -0.01789 -0.01230 -0.84920 D61 0.36530 0.00693 0.00423 -0.01282 -0.00858 0.35672 D62 3.09093 0.00017 0.00860 -0.02637 -0.01777 3.07316 D63 -1.24872 -0.01558 0.00143 -0.00209 -0.00078 -1.24951 D64 -0.04652 -0.00274 -0.00005 0.00299 0.00293 -0.04359 D65 2.67911 -0.00951 0.00432 -0.01057 -0.00626 2.67285 D66 2.33362 -0.00604 -0.00244 0.01026 0.00767 2.34129 D67 -2.74736 0.00680 -0.00392 0.01533 0.01139 -2.73597 D68 -0.02173 0.00003 0.00045 0.00178 0.00220 -0.01954 D69 2.72138 0.00798 -0.03930 0.11311 0.07348 2.79486 D70 0.69923 0.00804 -0.03666 0.10695 0.07002 0.76926 D71 -1.43283 0.00918 -0.03933 0.11154 0.07197 -1.36085 D72 -1.17454 -0.00595 -0.02545 0.06653 0.04132 -1.13322 D73 3.08650 -0.00590 -0.02280 0.06036 0.03786 3.12436 D74 0.95444 -0.00476 -0.02548 0.06496 0.03980 0.99425 D75 0.84847 0.00012 -0.03054 0.08195 0.05135 0.89983 D76 -1.17367 0.00018 -0.02790 0.07578 0.04790 -1.12578 D77 2.97745 0.00132 -0.03057 0.08038 0.04984 3.02730 D78 0.00788 -0.00050 -0.03578 0.11368 0.07782 0.08571 D79 -1.36488 -0.00512 -0.03364 0.10615 0.07259 -1.29229 D80 2.19653 -0.00023 -0.03833 0.11851 0.08014 2.27667 D81 -2.02084 0.00269 -0.02226 0.07198 0.04966 -1.97118 D82 2.88958 -0.00193 -0.02012 0.06445 0.04443 2.93401 D83 0.16780 0.00296 -0.02481 0.07681 0.05198 0.21978 D84 2.24180 0.00032 -0.02032 0.06228 0.04212 2.28391 D85 0.86903 -0.00430 -0.01818 0.05474 0.03688 0.90591 D86 -1.85275 0.00059 -0.02287 0.06711 0.04443 -1.80831 D87 1.66279 -0.00845 0.02264 -0.08673 -0.06401 1.59878 D88 -2.49027 -0.00709 0.02192 -0.08474 -0.06270 -2.55297 D89 -0.47565 -0.00741 0.01991 -0.08068 -0.06067 -0.53632 D90 -0.78410 0.00439 0.01438 -0.05118 -0.03705 -0.82115 D91 1.34602 0.00575 0.01366 -0.04919 -0.03574 1.31028 D92 -2.92254 0.00543 0.01165 -0.04512 -0.03371 -2.95625 D93 -2.78446 -0.00130 0.01625 -0.06489 -0.04867 -2.83313 D94 -0.65434 0.00006 0.01553 -0.06291 -0.04735 -0.70170 D95 1.36028 -0.00026 0.01352 -0.05884 -0.04533 1.31495 D96 -0.12602 0.00029 0.00670 -0.00508 0.00145 -0.12457 D97 -2.24887 -0.00054 0.00728 -0.00303 0.00413 -2.24474 D98 2.00625 -0.00040 0.00936 -0.01296 -0.00373 2.00252 D99 1.99156 0.00080 0.00748 -0.00977 -0.00232 1.98924 D100 -0.13129 -0.00002 0.00806 -0.00772 0.00037 -0.13093 D101 -2.15935 0.00012 0.01014 -0.01765 -0.00750 -2.16685 D102 -2.25421 0.00078 0.00430 0.00078 0.00501 -2.24920 D103 1.90613 -0.00005 0.00488 0.00283 0.00769 1.91382 D104 -0.12193 0.00009 0.00696 -0.00710 -0.00017 -0.12210 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.190911 0.001800 NO RMS Displacement 0.030835 0.001200 NO Predicted change in Energy=-1.267087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462971 -1.653356 1.137687 2 6 0 -0.027480 -0.346334 0.712485 3 6 0 -0.045992 -0.320842 -0.719270 4 6 0 0.458345 -1.613855 -1.191764 5 8 0 0.735687 -2.394522 -0.043891 6 1 0 -1.727900 -0.593893 1.351216 7 1 0 -1.701145 -0.602182 -1.403791 8 8 0 0.673166 -2.140439 -2.268341 9 8 0 0.682077 -2.228093 2.188365 10 6 0 -0.202232 1.115341 0.810445 11 6 0 -1.452550 0.517498 1.392909 12 6 0 -1.453475 0.515065 -1.346053 13 6 0 -0.216847 1.145644 -0.759219 14 1 0 -1.452736 0.795733 -2.445350 15 1 0 0.356550 1.894173 -1.311389 16 1 0 0.401163 1.837602 1.366918 17 1 0 -1.435572 0.733229 2.502341 18 6 0 -2.684153 1.199146 0.789531 19 1 0 -2.685561 2.275103 1.106850 20 1 0 -3.609457 0.731144 1.219343 21 6 0 -2.723982 1.109062 -0.722900 22 1 0 -2.883219 2.132542 -1.154735 23 1 0 -3.603200 0.485453 -1.037568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459331 0.000000 3 C 2.341565 1.432101 0.000000 4 C 2.329791 2.338547 1.466114 0.000000 5 O 1.421207 2.312921 2.316745 1.415618 0.000000 6 H 2.442943 1.833219 2.681470 3.505245 3.355272 7 H 3.499640 2.710210 1.813078 2.394125 3.316619 8 O 3.447095 3.548950 2.495545 1.217562 2.239787 9 O 1.217479 2.494536 3.552750 3.442763 2.239093 10 C 2.866228 1.475340 2.104058 3.448727 3.732120 11 C 2.906366 1.800002 2.672549 3.856776 3.915691 12 C 3.813631 2.648216 1.752885 2.865513 3.867009 13 C 3.448885 2.104227 1.476946 2.873641 3.735210 14 H 4.744062 3.647958 2.490988 3.321118 4.553453 15 H 4.312107 3.043586 2.327862 3.511543 4.488118 16 H 3.499022 2.319826 3.034965 4.296823 4.473608 17 H 3.341038 2.520271 3.663437 4.768872 4.580446 18 C 4.261733 3.074469 3.398049 4.659807 5.030343 19 H 5.034580 3.754045 4.128071 5.503796 5.902080 20 H 4.719870 3.774708 4.190844 5.278207 5.499620 21 C 4.609708 3.383730 3.035831 4.214418 4.970459 22 H 5.548443 4.217415 3.776054 5.020251 5.901252 23 H 5.083304 4.066980 3.661305 4.574606 5.301659 6 7 8 9 10 6 H 0.000000 7 H 2.755150 0.000000 8 O 4.610653 2.958215 0.000000 9 O 3.029756 4.607268 4.457577 0.000000 10 C 2.354056 3.177966 4.565671 3.722797 0.000000 11 C 1.145751 3.022750 4.998805 3.567584 1.503322 12 C 2.929225 1.145825 3.524901 4.957582 2.564454 13 C 3.124613 2.381912 3.723965 4.569291 1.570025 14 H 4.052245 1.760885 3.629311 5.930621 3.502301 15 H 4.198198 3.236423 4.158618 5.417317 2.328303 16 H 3.231923 4.248420 5.395731 4.157351 1.093347 17 H 1.780954 4.136632 5.955179 3.654100 2.128297 18 C 2.108293 3.003623 5.636932 5.003420 2.483424 19 H 3.034464 3.943496 6.493842 5.726207 2.756779 20 H 2.305075 3.507171 6.225014 5.302203 3.453113 21 C 2.862550 2.106695 4.948562 5.586887 2.951340 22 H 3.879176 2.989656 5.669777 6.550023 3.476252 23 H 3.223046 2.221460 5.166955 6.011121 3.921542 11 12 13 14 15 11 C 0.000000 12 C 2.738963 0.000000 13 C 2.559919 1.507067 0.000000 14 H 3.848331 1.134561 2.119645 0.000000 15 H 3.532889 2.275814 1.092690 2.401240 0.000000 16 H 2.275874 3.542457 2.319742 4.365297 2.679276 17 H 1.130339 3.854614 3.506159 4.948116 4.370815 18 C 1.531521 2.557979 2.913604 3.484765 3.760692 19 H 2.165946 3.260752 3.294304 4.040609 3.904795 20 H 2.174400 3.358006 3.949217 4.252716 4.846282 21 C 2.538333 1.534711 2.507664 2.163580 3.233016 22 H 3.338514 2.167257 2.870530 2.345000 3.252301 23 H 3.245541 2.171947 3.461317 2.588942 4.211779 16 17 18 19 20 16 H 0.000000 17 H 2.425370 0.000000 18 C 3.203151 2.170196 0.000000 19 H 3.128403 2.426364 1.121774 0.000000 20 H 4.163063 2.524255 1.122475 1.802789 0.000000 21 C 3.829444 3.493341 1.515635 2.170049 2.167762 22 H 4.151252 4.174682 2.165878 2.274678 2.850892 23 H 4.862590 4.158240 2.166170 2.939972 2.270253 21 22 23 21 C 0.000000 22 H 1.122208 0.000000 23 H 1.122910 1.801389 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 -1.591617 1.175941 -0.082138 2 6 0 -0.287684 0.720735 0.389235 3 6 0 -0.288695 -0.711366 0.390509 4 6 0 -1.611257 -1.153680 -0.061904 5 8 0 -2.359750 0.011666 -0.354653 6 1 0 0.638004 1.339788 -1.066981 7 1 0 0.552001 -1.413989 -1.054068 8 8 0 -2.175993 -2.217606 -0.239643 9 8 0 -2.147665 2.239639 -0.286126 10 6 0 0.941769 0.790249 1.201788 11 6 0 1.308018 1.365601 -0.137917 12 6 0 1.244747 -1.372628 -0.142308 13 6 0 0.938782 -0.779756 1.209039 14 1 0 1.433324 -2.476618 0.039003 15 1 0 1.125956 -1.337017 2.130125 16 1 0 1.114617 1.342234 2.129604 17 1 0 1.486602 2.471155 0.015465 18 6 0 2.610633 0.732951 -0.636420 19 1 0 3.438901 1.031057 0.058910 20 1 0 2.862162 1.157954 -1.644415 21 6 0 2.533484 -0.778051 -0.726240 22 1 0 3.406881 -1.230195 -0.185783 23 1 0 2.619730 -1.093925 -1.800350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3509831 0.7925457 0.5822666 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 468.5026945667 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) = 0.158462608601 A.U. after 14 cycles Convg = 0.3951D-08 -V/T = 1.0034 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 0.000260198 -0.000356507 0.000814521 2 6 0.094113512 -0.056540831 -0.044569418 3 6 0.095201822 -0.056464435 0.041123327 4 6 -0.000047972 -0.000718006 -0.000674867 5 8 0.000697211 -0.001285857 -0.000152968 6 1 -0.000978526 0.001532899 -0.001207758 7 1 -0.001095476 -0.001313148 0.003074771 8 8 0.000605741 -0.000468784 -0.000903653 9 8 0.000496435 -0.000500577 0.000716764 10 6 -0.000365559 0.000762197 0.001394277 11 6 -0.093010897 0.055574578 0.045024055 12 6 -0.094633122 0.057444054 -0.045057976 13 6 0.000473539 0.001827713 -0.000087799 14 1 -0.000069124 -0.000731858 -0.000109577 15 1 -0.000294854 0.000246092 0.000270763 16 1 -0.000466337 0.000385112 0.000017685 17 1 -0.000239989 -0.000741898 0.000206560 18 6 -0.000967214 -0.000023963 -0.000666439 19 1 0.000272908 0.000093559 -0.000629953 20 1 0.000492345 0.000342035 -0.000169458 21 6 -0.001249461 0.000404055 0.000885024 22 1 0.000452639 0.000090982 0.000693285 23 1 0.000352180 0.000442590 0.000008833 ------------------------------------------------------------------- Cartesian Forces: Max 0.095201822 RMS 0.028507039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058121808 RMS 0.008350203 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.30D-03 DEPred=-1.27D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 5.0454D+00 1.1775D+00 Trust test= 1.03D+00 RLast= 3.93D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00379 0.00742 0.00924 0.00974 0.01325 Eigenvalues --- 0.01395 0.02320 0.02742 0.03034 0.03306 Eigenvalues --- 0.03862 0.03921 0.04302 0.04976 0.05059 Eigenvalues --- 0.05320 0.05606 0.05761 0.06316 0.06521 Eigenvalues --- 0.07041 0.07585 0.08059 0.08631 0.08694 Eigenvalues --- 0.09130 0.09292 0.10193 0.11693 0.12802 Eigenvalues --- 0.13900 0.14902 0.15474 0.17179 0.21748 Eigenvalues --- 0.22626 0.24960 0.25185 0.25455 0.28049 Eigenvalues --- 0.28954 0.30371 0.30903 0.30955 0.31013 Eigenvalues --- 0.31017 0.31060 0.31424 0.33405 0.33566 Eigenvalues --- 0.33673 0.34627 0.35967 0.37986 0.40368 Eigenvalues --- 0.43026 0.45417 0.53881 0.72840 0.96955 Eigenvalues --- 1.010301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.05918905D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= 0.161303028879672 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.80724 0.00000 0.00000 0.00349 0.18927 Point # 5 is marked for removal RFO step: Lambda=-1.66688042D-03 EMin= 3.78819341D-03 Iteration 1 RMS(Cart)= 0.02636900 RMS(Int)= 0.00073843 Iteration 2 RMS(Cart)= 0.00051864 RMS(Int)= 0.00058217 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00058217 Iteration 1 RMS(Cart)= 0.00013645 RMS(Int)= 0.00012627 Iteration 2 RMS(Cart)= 0.00007204 RMS(Int)= 0.00014110 Iteration 3 RMS(Cart)= 0.00003817 RMS(Int)= 0.00015885 Iteration 4 RMS(Cart)= 0.00002031 RMS(Int)= 0.00017024 Iteration 5 RMS(Cart)= 0.00001085 RMS(Int)= 0.00017676 Iteration 6 RMS(Cart)= 0.00000583 RMS(Int)= 0.00018036 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00018232 Iteration 8 RMS(Cart)= 0.00000172 RMS(Int)= 0.00018338 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00018396 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75774 0.00269 0.00100 0.00433 0.00524 2.76298 R2 2.68569 -0.00064 0.00062 0.00324 0.00405 2.68974 R3 2.30070 0.00094 -0.00018 0.00118 0.00099 2.30170 R4 2.70628 -0.00479 -0.00391 0.00558 0.00168 2.70795 R5 3.46428 0.01785 0.00813 -0.00277 0.00311 3.46739 R6 2.78799 0.02002 -0.00074 0.00415 0.00292 2.79091 R7 3.40151 0.05812 0.00000 0.00000 0.00000 3.40151 R8 2.77055 0.00279 0.00142 0.00465 0.00601 2.77656 R9 3.42622 0.02170 0.00358 -0.00328 -0.00119 3.42503 R10 3.31247 0.05314 0.00000 0.00000 0.00000 3.31248 R11 2.79102 0.02217 0.00119 0.00296 0.00314 2.79417 R12 2.67513 -0.00089 -0.00001 0.00363 0.00384 2.67897 R13 2.30086 0.00111 -0.00008 0.00141 0.00133 2.30219 R14 4.44852 0.00130 0.00034 -0.01321 -0.01089 4.43763 R15 2.16516 0.00701 -0.00184 -0.00477 -0.00864 2.15652 R16 2.16530 0.00985 -0.00255 0.00036 -0.00283 2.16247 R17 2.84087 0.02203 -0.00289 0.00346 -0.00153 2.83934 R18 2.96692 0.00427 0.00013 0.00220 0.00258 2.96949 R19 2.06613 0.00001 0.00071 -0.00137 -0.00066 2.06547 R20 2.13603 0.00006 0.00412 -0.00442 -0.00030 2.13573 R21 2.89415 0.00181 -0.00287 0.00551 0.00258 2.89673 R22 2.84794 0.02239 0.00091 0.00203 0.00185 2.84979 R23 2.14401 -0.00007 0.00295 -0.00430 -0.00135 2.14266 R24 2.90018 0.00273 -0.00273 0.00707 0.00402 2.90420 R25 2.06489 -0.00012 -0.00024 -0.00087 -0.00111 2.06377 R26 2.11985 -0.00009 0.00103 -0.00224 -0.00121 2.11864 R27 2.12117 -0.00061 -0.00050 -0.00373 -0.00423 2.11694 R28 2.86413 0.00282 -0.00278 -0.00740 -0.01067 2.85347 R29 2.12067 -0.00025 0.00080 -0.00272 -0.00192 2.11875 R30 2.12199 -0.00052 -0.00063 -0.00317 -0.00380 2.11819 A1 1.86432 0.00123 -0.00017 -0.00053 -0.00081 1.86351 A2 2.39607 -0.00039 0.00014 0.00128 0.00162 2.39770 A3 2.02279 -0.00084 -0.00039 -0.00075 -0.00093 2.02186 A4 1.88766 -0.00035 0.00046 -0.00006 0.00054 1.88820 A5 1.66018 0.01022 -0.00979 0.03673 0.02617 1.68635 A6 2.70880 -0.00097 -0.00560 0.00249 -0.00287 2.70592 A7 1.91638 -0.00112 0.04236 -0.08169 -0.03894 1.87744 A8 1.61803 0.00191 0.00089 -0.00072 0.00008 1.61811 A9 1.87764 -0.00004 0.00058 -0.00010 0.00054 1.87818 A10 1.96762 -0.00134 0.03145 -0.06600 -0.03413 1.93349 A11 1.61702 0.00063 0.00055 -0.00063 0.00012 1.61714 A12 1.62633 0.00933 -0.00642 0.02768 0.02055 1.64688 A13 2.70634 -0.00015 -0.00518 0.00184 -0.00347 2.70287 A14 1.60906 -0.01010 -0.00182 -0.00213 -0.00245 1.60661 A15 1.86756 0.00106 -0.00023 -0.00072 -0.00104 1.86652 A16 2.38486 -0.00035 -0.00015 0.00205 0.00205 2.38690 A17 2.03074 -0.00071 0.00000 -0.00126 -0.00111 2.02963 A18 1.92725 -0.00189 -0.00062 0.00144 0.00093 1.92818 A19 1.22258 0.02016 -0.00290 0.00173 -0.00001 1.22257 A20 1.19432 0.01595 -0.00104 0.00120 0.00083 1.19514 A21 1.29765 0.01458 0.00099 -0.00205 -0.00036 1.29730 A22 1.52462 -0.00113 -0.00023 0.00030 -0.00003 1.52459 A23 2.24324 -0.00487 -0.00207 0.00709 0.00467 2.24791 A24 1.81074 -0.00007 0.03186 -0.05783 -0.02573 1.78501 A25 2.37518 -0.00164 -0.02878 0.04709 0.01844 2.39362 A26 1.96849 -0.00244 0.01038 -0.02099 -0.00986 1.95863 A27 2.12293 -0.00333 -0.00484 0.00492 -0.00047 2.12247 A28 2.09582 0.00172 -0.00283 0.00873 0.00580 2.10162 A29 1.79718 0.00218 -0.01846 0.02023 0.00148 1.79867 A30 1.79685 0.01271 0.01365 -0.01128 -0.00010 1.79675 A31 1.86700 0.00220 -0.00239 0.01431 0.01149 1.87849 A32 1.91685 0.00761 0.00545 -0.01853 -0.01327 1.90358 A33 1.89001 -0.00165 -0.00723 0.01099 0.00360 1.89361 A34 2.22051 -0.01761 0.00097 -0.00675 -0.00308 2.21743 A35 1.76453 0.00390 -0.01391 0.01902 0.00455 1.76909 A36 1.79149 0.00845 0.01156 -0.00918 0.00194 1.79343 A37 1.84756 0.00325 -0.00262 0.01495 0.01211 1.85967 A38 1.93825 0.00476 0.00395 -0.01848 -0.01517 1.92308 A39 1.87362 -0.00160 -0.00418 0.00624 0.00200 1.87562 A40 1.52350 -0.00141 -0.00122 0.00102 -0.00022 1.52328 A41 1.25561 0.01182 -0.00054 -0.00128 -0.00127 1.25433 A42 2.25641 -0.00469 -0.00224 0.00420 0.00159 2.25799 A43 1.97019 -0.00073 0.00517 -0.01670 -0.01124 1.95895 A44 2.11011 0.00266 -0.00247 0.00836 0.00599 2.11610 A45 2.11817 -0.00433 0.00020 0.00263 0.00257 2.12075 A46 1.89280 -0.00039 -0.00351 0.00336 -0.00032 1.89248 A47 1.90338 -0.00010 -0.00074 0.00630 0.00534 1.90872 A48 1.96906 0.00109 0.00968 -0.01788 -0.00763 1.96143 A49 1.86561 0.00029 0.00004 0.00499 0.00516 1.87076 A50 1.91692 0.00048 -0.00555 0.00000 -0.00592 1.91100 A51 1.91310 -0.00141 -0.00054 0.00446 0.00399 1.91709 A52 1.98934 0.00223 0.00772 -0.01658 -0.00861 1.98073 A53 1.89042 -0.00049 -0.00354 0.00270 -0.00117 1.88925 A54 1.89596 -0.00072 -0.00035 0.00449 0.00429 1.90025 A55 1.91083 -0.00005 -0.00489 0.00175 -0.00334 1.90748 A56 1.91051 -0.00153 0.00018 0.00335 0.00359 1.91410 A57 1.86247 0.00047 0.00037 0.00570 0.00612 1.86860 D1 0.00244 -0.00024 0.00356 -0.00293 0.00063 0.00306 D2 1.97095 0.00249 0.04555 -0.07658 -0.03097 1.93998 D3 -2.54428 -0.00359 0.01716 -0.00889 0.00872 -2.53557 D4 -3.13934 0.00001 -0.01128 -0.00578 -0.01718 3.12666 D5 -1.17082 0.00273 0.03071 -0.07942 -0.04878 -1.21961 D6 0.59713 -0.00334 0.00232 -0.01174 -0.00909 0.58803 D7 0.01341 -0.00002 -0.00657 0.00170 -0.00479 0.00862 D8 -3.12805 -0.00021 0.00460 0.00385 0.00861 -3.11943 D9 -0.01660 0.00041 0.00061 0.00304 0.00356 -0.01304 D10 1.75139 0.01064 0.00699 0.00820 0.01362 1.76501 D11 -2.90005 -0.00016 0.00776 0.00088 0.00864 -2.89142 D12 -1.80706 -0.01063 -0.00732 -0.00485 -0.01020 -1.81726 D13 -0.03908 -0.00039 -0.00094 0.00031 -0.00014 -0.03922 D14 1.59267 -0.01120 -0.00018 -0.00701 -0.00512 1.58755 D15 2.88747 0.00108 -0.00740 0.00649 -0.00085 2.88662 D16 -1.62773 0.01132 -0.00102 0.01165 0.00920 -1.61853 D17 0.00401 0.00051 -0.00026 0.00433 0.00422 0.00824 D18 2.61176 0.00327 0.03495 -0.06743 -0.03310 2.57866 D19 -1.72726 0.00693 0.04156 -0.07138 -0.03143 -1.75868 D20 -1.70825 -0.00232 -0.00147 -0.02036 -0.02171 -1.72996 D21 2.57556 0.00249 -0.01230 0.00149 -0.01139 2.56417 D22 0.35549 0.00386 -0.00711 -0.01481 -0.02206 0.33343 D23 1.99560 -0.00531 0.01107 -0.02592 -0.01429 1.98131 D24 -0.00377 -0.00050 0.00024 -0.00407 -0.00398 -0.00775 D25 -2.22385 0.00086 0.00543 -0.02037 -0.01464 -2.23849 D26 0.02454 -0.00038 -0.00457 -0.00202 -0.00642 0.01812 D27 -3.12524 0.00021 0.01120 0.00889 0.02026 -3.10497 D28 -1.98375 -0.00244 -0.03597 0.05820 0.02225 -1.96150 D29 1.14966 -0.00185 -0.02021 0.06911 0.04894 1.19860 D30 2.51662 0.00154 -0.01621 0.00118 -0.01531 2.50131 D31 -0.63315 0.00213 -0.00045 0.01209 0.01137 -0.62178 D32 1.69503 -0.00388 -0.03269 0.06457 0.03297 1.72800 D33 -2.65840 0.00016 -0.02801 0.06313 0.03531 -2.62309 D34 0.05800 -0.00021 -0.03459 0.07051 0.03598 0.09398 D35 -0.00377 -0.00050 0.00024 -0.00407 -0.00397 -0.00774 D36 -2.01342 0.00217 -0.00591 0.01395 0.00774 -2.00568 D37 2.24279 -0.00093 -0.00570 0.01136 0.00530 2.24810 D38 -2.53012 -0.00226 0.01091 -0.00704 0.00418 -2.52594 D39 1.74342 0.00041 0.00477 0.01098 0.01589 1.75931 D40 -0.28355 -0.00269 0.00498 0.00838 0.01345 -0.27010 D41 1.96653 -0.00248 0.03169 -0.07044 -0.03835 1.92818 D42 -0.04312 0.00019 0.02555 -0.05242 -0.02664 -0.06976 D43 -2.07009 -0.00291 0.02576 -0.05502 -0.02907 -2.09916 D44 -0.02358 0.00028 0.00696 0.00016 0.00698 -0.01660 D45 3.12428 -0.00017 -0.00512 -0.00822 -0.01342 3.11086 D46 -1.99721 0.00245 -0.03322 0.05819 0.02483 -1.97238 D47 2.32169 -0.00089 -0.02289 0.04322 0.02045 2.34214 D48 -0.07135 0.00118 0.04272 -0.08646 -0.04412 -0.11547 D49 2.02162 -0.00202 0.02651 -0.05088 -0.02441 1.99722 D50 -2.32735 0.00000 0.02050 -0.04095 -0.02024 -2.34759 D51 1.93867 -0.00201 0.03670 -0.07478 -0.03812 1.90055 D52 -2.29705 0.00130 0.02958 -0.06348 -0.03450 -2.33155 D53 -2.94422 0.00449 0.03317 -0.06792 -0.03481 -2.97903 D54 -0.89676 0.00779 0.02605 -0.05663 -0.03119 -0.92795 D55 -0.25972 -0.00406 0.03902 -0.08249 -0.04337 -0.30309 D56 1.78774 -0.00076 0.03190 -0.07119 -0.03975 1.74799 D57 0.00366 0.00045 -0.00024 0.00395 0.00385 0.00751 D58 1.20958 0.01302 -0.00259 0.00655 0.00470 1.21428 D59 -2.35717 0.00618 0.00481 -0.00675 -0.00127 -2.35844 D60 -0.84920 -0.00559 0.00848 -0.01494 -0.00724 -0.85644 D61 0.35672 0.00697 0.00613 -0.01234 -0.00639 0.35033 D62 3.07316 0.00013 0.01353 -0.02564 -0.01237 3.06079 D63 -1.24951 -0.01553 0.00084 0.00215 0.00244 -1.24707 D64 -0.04359 -0.00297 -0.00152 0.00475 0.00328 -0.04030 D65 2.67285 -0.00980 0.00589 -0.00855 -0.00269 2.67016 D66 2.34129 -0.00569 -0.00432 0.01740 0.01263 2.35393 D67 -2.73597 0.00688 -0.00668 0.02000 0.01348 -2.72249 D68 -0.01954 0.00004 0.00073 0.00670 0.00751 -0.01203 D69 2.79486 0.00750 -0.04688 0.09769 0.04983 2.84469 D70 0.76926 0.00742 -0.04466 0.08652 0.04096 0.81021 D71 -1.36085 0.00855 -0.05018 0.08834 0.03721 -1.32364 D72 -1.13322 -0.00562 -0.02508 0.06295 0.03848 -1.09474 D73 3.12436 -0.00570 -0.02286 0.05178 0.02961 -3.12922 D74 0.99425 -0.00457 -0.02838 0.05360 0.02587 1.02011 D75 0.89983 0.00025 -0.02918 0.07614 0.04694 0.94677 D76 -1.12578 0.00017 -0.02696 0.06497 0.03807 -1.08771 D77 3.02730 0.00130 -0.03248 0.06678 0.03433 3.06162 D78 0.08571 -0.00135 -0.05143 0.10384 0.05298 0.13868 D79 -1.29229 -0.00584 -0.04753 0.09637 0.04920 -1.24309 D80 2.27667 -0.00089 -0.05433 0.10819 0.05427 2.33093 D81 -1.97118 0.00244 -0.02979 0.06607 0.03631 -1.93487 D82 2.93401 -0.00205 -0.02589 0.05859 0.03253 2.96654 D83 0.21978 0.00290 -0.03269 0.07042 0.03760 0.25738 D84 2.28391 0.00008 -0.02531 0.05952 0.03484 2.31876 D85 0.90591 -0.00442 -0.02141 0.05204 0.03107 0.93698 D86 -1.80831 0.00053 -0.02821 0.06387 0.03614 -1.77218 D87 1.59878 -0.00815 0.03441 -0.08849 -0.05342 1.54536 D88 -2.55297 -0.00708 0.03058 -0.09538 -0.06423 -2.61720 D89 -0.53632 -0.00716 0.02898 -0.08484 -0.05534 -0.59166 D90 -0.82115 0.00438 0.01854 -0.05751 -0.03943 -0.86059 D91 1.31028 0.00546 0.01472 -0.06439 -0.05024 1.26004 D92 -2.95625 0.00537 0.01312 -0.05386 -0.04135 -2.99760 D93 -2.83313 -0.00110 0.02204 -0.06919 -0.04701 -2.88014 D94 -0.70170 -0.00002 0.01821 -0.07608 -0.05782 -0.75952 D95 1.31495 -0.00011 0.01661 -0.06554 -0.04893 1.26603 D96 -0.12457 0.00026 0.00481 0.00630 0.01076 -0.11381 D97 -2.24474 -0.00060 0.00784 0.01291 0.02053 -2.22421 D98 2.00252 -0.00026 0.01005 0.00312 0.01301 2.01553 D99 1.98924 0.00084 0.00273 -0.00148 0.00116 1.99040 D100 -0.13093 -0.00002 0.00576 0.00513 0.01093 -0.12000 D101 -2.16685 0.00032 0.00797 -0.00466 0.00340 -2.16345 D102 -2.24920 0.00065 -0.00068 0.00719 0.00628 -2.24291 D103 1.91382 -0.00021 0.00235 0.01380 0.01605 1.92987 D104 -0.12210 0.00013 0.00456 0.00401 0.00853 -0.11358 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.119469 0.001800 NO RMS Displacement 0.026254 0.001200 NO Predicted change in Energy=-7.263077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486744 -1.652280 1.140507 2 6 0 -0.025568 -0.351047 0.713801 3 6 0 -0.048023 -0.327155 -0.718812 4 6 0 0.471261 -1.617183 -1.193146 5 8 0 0.768932 -2.390794 -0.043084 6 1 0 -1.749118 -0.602763 1.290639 7 1 0 -1.725645 -0.616934 -1.340571 8 8 0 0.705947 -2.137854 -2.269250 9 8 0 0.730928 -2.218803 2.190726 10 6 0 -0.216145 1.110260 0.811023 11 6 0 -1.466257 0.499342 1.378073 12 6 0 -1.467481 0.497867 -1.332889 13 6 0 -0.228934 1.139766 -0.760035 14 1 0 -1.471243 0.735653 -2.441518 15 1 0 0.333902 1.891846 -1.317060 16 1 0 0.370162 1.841420 1.373424 17 1 0 -1.455641 0.672381 2.494877 18 6 0 -2.686066 1.214924 0.786682 19 1 0 -2.653789 2.290197 1.102415 20 1 0 -3.620980 0.771746 1.216163 21 6 0 -2.725699 1.133350 -0.720581 22 1 0 -2.839707 2.165037 -1.144489 23 1 0 -3.623123 0.544245 -1.043073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462104 0.000000 3 C 2.344994 1.432988 0.000000 4 C 2.333968 2.342303 1.469292 0.000000 5 O 1.423348 2.316176 2.320049 1.417648 0.000000 6 H 2.474491 1.834865 2.647183 3.482574 3.363993 7 H 3.481717 2.679814 1.812449 2.418394 3.324600 8 O 3.451126 3.553362 2.500192 1.218267 2.241375 9 O 1.218005 2.498421 3.556756 3.446733 2.240744 10 C 2.869536 1.476885 2.105902 3.453717 3.735941 11 C 2.915498 1.800002 2.662971 3.852898 3.920286 12 C 3.815733 2.643617 1.752887 2.872575 3.874210 13 C 3.452503 2.106199 1.478610 2.877260 3.738263 14 H 4.729359 3.636885 2.474436 3.296603 4.532719 15 H 4.315533 3.046996 2.329750 3.513902 4.489240 16 H 3.503396 2.323493 3.042212 4.308067 4.480754 17 H 3.318317 2.502948 3.648048 4.749375 4.557742 18 C 4.291011 3.088014 3.406433 4.680733 5.062284 19 H 5.040588 3.746297 4.117938 5.504830 5.910910 20 H 4.770223 3.800003 4.209244 5.315843 5.555060 21 C 4.641463 3.398764 3.050087 4.243737 5.009096 22 H 5.555033 4.207529 3.766394 5.026934 5.915316 23 H 5.146237 4.102507 3.694026 4.632308 5.376299 6 7 8 9 10 6 H 0.000000 7 H 2.631353 0.000000 8 O 4.588753 3.014678 0.000000 9 O 3.093925 4.590294 4.460781 0.000000 10 C 2.348294 3.145020 4.570402 3.726015 0.000000 11 C 1.141180 2.950319 4.997624 3.588362 1.502514 12 C 2.858952 1.144330 3.542257 4.962779 2.556800 13 C 3.090733 2.379740 3.727536 4.572561 1.571387 14 H 3.974616 1.762469 3.609276 5.919126 3.506370 15 H 4.166791 3.245962 4.157351 5.418453 2.332846 16 H 3.236083 4.219204 5.405225 4.157349 1.092999 17 H 1.778288 4.055354 5.938585 3.637656 2.136223 18 C 2.106141 2.967038 5.664414 5.043577 2.472257 19 H 3.036952 3.909097 6.501045 5.742109 2.723834 20 H 2.323508 3.472407 6.271856 5.369568 3.445524 21 C 2.830690 2.109026 4.987519 5.626803 2.940103 22 H 3.844470 3.003156 5.687848 6.564385 3.437974 23 H 3.205267 2.244385 5.238131 6.086843 3.919891 11 12 13 14 15 11 C 0.000000 12 C 2.710963 0.000000 13 C 2.551983 1.508044 0.000000 14 H 3.826898 1.133849 2.129325 0.000000 15 H 3.527518 2.277808 1.092101 2.420690 0.000000 16 H 2.274561 3.536411 2.324410 4.378045 2.691201 17 H 1.130179 3.831760 3.509659 4.936825 4.384110 18 C 1.532884 2.547882 2.904390 3.482351 3.742213 19 H 2.166421 3.248150 3.266823 4.046540 3.865079 20 H 2.177900 3.348169 3.942940 4.242795 4.828347 21 C 2.528341 1.536839 2.497085 2.166437 3.208156 22 H 3.320275 2.167476 2.831099 2.366034 3.190017 23 H 3.242844 2.175532 3.457641 2.573495 4.189170 16 17 18 19 20 16 H 0.000000 17 H 2.440874 0.000000 18 C 3.174475 2.173989 0.000000 19 H 3.069059 2.447823 1.121134 0.000000 20 H 4.134991 2.516679 1.120235 1.803910 0.000000 21 C 3.804021 3.487794 1.509989 2.160273 2.164085 22 H 4.092416 4.169969 2.157716 2.258054 2.850320 23 H 4.844424 4.151083 2.162381 2.931054 2.270663 21 22 23 21 C 0.000000 22 H 1.121192 0.000000 23 H 1.120900 1.803050 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 -1.603421 1.175010 -0.084245 2 6 0 -0.292154 0.722296 0.377682 3 6 0 -0.288688 -0.710687 0.379027 4 6 0 -1.614435 -1.158879 -0.068565 5 8 0 -2.371180 0.006355 -0.350156 6 1 0 0.653559 1.277080 -1.093566 7 1 0 0.573722 -1.353026 -1.079952 8 8 0 -2.183983 -2.223873 -0.228497 9 8 0 -2.170433 2.236684 -0.271010 10 6 0 0.941154 0.795884 1.186835 11 6 0 1.305650 1.353001 -0.160129 12 6 0 1.249914 -1.357387 -0.156787 13 6 0 0.939735 -0.775452 1.199435 14 1 0 1.409833 -2.469221 -0.002305 15 1 0 1.130819 -1.334729 2.117793 16 1 0 1.123960 1.356443 2.107162 17 1 0 1.452633 2.467264 -0.041306 18 6 0 2.631543 0.733495 -0.616149 19 1 0 3.431478 1.034340 0.109480 20 1 0 2.914629 1.155352 -1.614560 21 6 0 2.564798 -0.772876 -0.696508 22 1 0 3.412046 -1.213062 -0.108731 23 1 0 2.697508 -1.100203 -1.760303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3623813 0.7859317 0.5779296 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 468.3108815500 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) = 0.157719355756 A.U. after 13 cycles Convg = 0.4831D-08 -V/T = 1.0033 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 0.000741245 0.001035458 -0.000802688 2 6 0.095741211 -0.057087251 -0.043662112 3 6 0.096939738 -0.057324409 0.040104153 4 6 0.001644013 0.000872643 0.000838996 5 8 -0.001253169 0.000771458 -0.000172647 6 1 -0.001772449 -0.000883110 -0.001566813 7 1 -0.001697032 -0.001818904 0.003490298 8 8 -0.000750129 0.000399822 0.001065516 9 8 -0.000424247 0.000316673 -0.000866183 10 6 0.001211838 -0.000333510 0.000867842 11 6 -0.093908443 0.056007079 0.045958637 12 6 -0.094852093 0.057279128 -0.045220718 13 6 0.000198606 -0.000229553 0.000020922 14 1 0.000310125 -0.000205494 0.000187959 15 1 -0.000207863 0.000263880 0.000279199 16 1 -0.000154453 0.000214546 -0.000135254 17 1 0.000127117 -0.000017956 -0.000177755 18 6 -0.000716759 0.000361228 0.002626106 19 1 -0.000024966 0.000470080 0.000582938 20 1 -0.000310409 -0.000205071 0.000619295 21 6 -0.000579914 -0.000193559 -0.002894069 22 1 0.000047093 0.000442752 -0.000448705 23 1 -0.000309060 -0.000135929 -0.000694916 ------------------------------------------------------------------- Cartesian Forces: Max 0.096939738 RMS 0.028759758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058581057 RMS 0.008369562 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -7.43D-04 DEPred=-7.26D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D+00 9.1339D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00440 0.00698 0.00925 0.00987 0.01329 Eigenvalues --- 0.01390 0.02334 0.02690 0.03030 0.03278 Eigenvalues --- 0.03556 0.03911 0.04338 0.04954 0.05073 Eigenvalues --- 0.05300 0.05618 0.05744 0.06235 0.06486 Eigenvalues --- 0.06982 0.07490 0.08001 0.08545 0.08642 Eigenvalues --- 0.09124 0.09385 0.10226 0.11585 0.12731 Eigenvalues --- 0.13506 0.14950 0.15457 0.17188 0.21777 Eigenvalues --- 0.22557 0.24664 0.24995 0.25457 0.27594 Eigenvalues --- 0.30014 0.30315 0.30842 0.30921 0.30960 Eigenvalues --- 0.31015 0.31019 0.31521 0.33526 0.33559 Eigenvalues --- 0.33675 0.34614 0.36955 0.38032 0.41577 Eigenvalues --- 0.43004 0.46514 0.54682 0.71789 0.96957 Eigenvalues --- 1.025521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.80294154D-04. EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= 0.158462608601212 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.81358 0.00000 0.00257 0.00080 0.18304 Point # 5 is marked for removal RFO step: Lambda=-1.11321549D-03 EMin= 4.40315807D-03 Iteration 1 RMS(Cart)= 0.01455842 RMS(Int)= 0.00054835 Iteration 2 RMS(Cart)= 0.00020242 RMS(Int)= 0.00051706 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00051706 Iteration 1 RMS(Cart)= 0.00011841 RMS(Int)= 0.00011083 Iteration 2 RMS(Cart)= 0.00006283 RMS(Int)= 0.00012382 Iteration 3 RMS(Cart)= 0.00003350 RMS(Int)= 0.00013949 Iteration 4 RMS(Cart)= 0.00001796 RMS(Int)= 0.00014961 Iteration 5 RMS(Cart)= 0.00000969 RMS(Int)= 0.00015545 Iteration 6 RMS(Cart)= 0.00000526 RMS(Int)= 0.00015870 Iteration 7 RMS(Cart)= 0.00000288 RMS(Int)= 0.00016049 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00016147 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00016200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76298 -0.00097 0.00133 -0.00537 -0.00400 2.75898 R2 2.68974 -0.00308 0.00007 -0.00171 -0.00170 2.68804 R3 2.30170 -0.00098 -0.00026 -0.00111 -0.00137 2.30033 R4 2.70795 -0.00530 -0.00336 0.00289 -0.00018 2.70778 R5 3.46739 0.01793 0.00468 0.00425 0.00689 3.47428 R6 2.79091 0.01881 0.00008 -0.00212 -0.00259 2.78831 R7 3.40151 0.05858 0.00000 0.00000 0.00000 3.40151 R8 2.77656 -0.00098 0.00140 -0.00504 -0.00363 2.77293 R9 3.42503 0.02208 0.00398 0.00035 0.00279 3.42783 R10 3.31248 0.05310 0.00000 0.00000 0.00000 3.31248 R11 2.79417 0.02081 0.00162 -0.00253 -0.00187 2.79230 R12 2.67897 -0.00338 -0.00040 -0.00254 -0.00302 2.67594 R13 2.30219 -0.00126 -0.00029 -0.00132 -0.00161 2.30058 R14 4.43763 0.00199 0.00392 -0.00750 -0.00178 4.43586 R15 2.15652 0.00804 0.00234 -0.00123 -0.00047 2.15605 R16 2.16247 0.00990 -0.00171 0.00657 0.00434 2.16681 R17 2.83934 0.02266 -0.00330 0.00592 0.00105 2.84039 R18 2.96949 0.00424 0.00270 0.00212 0.00516 2.97465 R19 2.06547 -0.00001 0.00085 -0.00125 -0.00041 2.06506 R20 2.13573 -0.00018 0.00368 -0.00459 -0.00091 2.13482 R21 2.89673 0.00226 -0.00231 0.00789 0.00540 2.90213 R22 2.84979 0.02235 0.00095 0.00295 0.00303 2.85282 R23 2.14266 -0.00023 0.00305 -0.00458 -0.00153 2.14114 R24 2.90420 0.00273 -0.00220 0.00629 0.00385 2.90806 R25 2.06377 -0.00007 -0.00019 -0.00082 -0.00101 2.06276 R26 2.11864 0.00061 0.00140 0.00068 0.00207 2.12071 R27 2.11694 0.00058 0.00014 0.00042 0.00057 2.11750 R28 2.85347 0.00798 0.00112 0.01276 0.01334 2.86681 R29 2.11875 0.00057 0.00125 0.00031 0.00156 2.12030 R30 2.11819 0.00052 0.00007 0.00029 0.00037 2.11856 A1 1.86351 0.00147 0.00010 0.00164 0.00187 1.86538 A2 2.39770 -0.00067 0.00061 0.00015 0.00071 2.39840 A3 2.02186 -0.00079 -0.00069 -0.00184 -0.00259 2.01927 A4 1.88820 -0.00057 0.00018 -0.00126 -0.00125 1.88695 A5 1.68635 0.00942 -0.01637 0.02994 0.01254 1.69889 A6 2.70592 -0.00078 -0.00127 0.00099 -0.00014 2.70578 A7 1.87744 -0.00067 0.03846 -0.05896 -0.02039 1.85705 A8 1.61811 0.00194 0.00105 -0.00069 0.00032 1.61843 A9 1.87818 -0.00035 0.00022 -0.00061 -0.00039 1.87780 A10 1.93349 -0.00107 0.02744 -0.05260 -0.02476 1.90874 A11 1.61714 0.00081 0.00110 0.00047 0.00166 1.61880 A12 1.64688 0.00907 -0.01161 0.02481 0.01214 1.65902 A13 2.70287 0.00000 -0.00101 -0.00150 -0.00275 2.70012 A14 1.60661 -0.00996 -0.00062 -0.00065 0.00027 1.60688 A15 1.86652 0.00141 0.00013 0.00131 0.00148 1.86801 A16 2.38690 -0.00078 0.00028 0.00003 0.00026 2.38716 A17 2.02963 -0.00063 -0.00039 -0.00118 -0.00162 2.02801 A18 1.92818 -0.00196 -0.00077 -0.00115 -0.00192 1.92626 A19 1.22257 0.02027 -0.00213 -0.00148 -0.00261 1.21996 A20 1.19514 0.01579 -0.00131 -0.00100 -0.00164 1.19351 A21 1.29730 0.01493 0.00088 -0.00106 0.00040 1.29770 A22 1.52459 -0.00122 -0.00053 0.00048 -0.00015 1.52445 A23 2.24791 -0.00484 -0.00152 0.00679 0.00503 2.25294 A24 1.78501 -0.00004 0.02764 -0.04231 -0.01436 1.77065 A25 2.39362 -0.00160 -0.02306 0.03397 0.01114 2.40475 A26 1.95863 -0.00217 0.00944 -0.01452 -0.00423 1.95440 A27 2.12247 -0.00368 -0.00277 0.00205 -0.00137 2.12110 A28 2.10162 0.00168 -0.00403 0.00596 0.00187 2.10349 A29 1.79867 0.00248 -0.01645 0.01970 0.00293 1.80160 A30 1.79675 0.01250 0.01111 -0.01463 -0.00534 1.79141 A31 1.87849 0.00187 -0.00178 0.00937 0.00722 1.88572 A32 1.90358 0.00886 0.00558 -0.00963 -0.00428 1.89930 A33 1.89361 -0.00194 -0.00683 0.00903 0.00200 1.89561 A34 2.21743 -0.01788 0.00317 -0.01019 -0.00454 2.21289 A35 1.76909 0.00431 -0.01232 0.01984 0.00698 1.77606 A36 1.79343 0.00756 0.00838 -0.01145 -0.00335 1.79008 A37 1.85967 0.00293 -0.00407 0.01178 0.00744 1.86711 A38 1.92308 0.00606 0.00525 -0.01216 -0.00732 1.91576 A39 1.87562 -0.00191 -0.00436 0.00736 0.00281 1.87844 A40 1.52328 -0.00154 -0.00160 -0.00030 -0.00185 1.52143 A41 1.25433 0.01215 -0.00066 -0.00014 -0.00032 1.25401 A42 2.25799 -0.00466 -0.00137 0.00377 0.00206 2.26005 A43 1.95895 -0.00028 0.00425 -0.01075 -0.00618 1.95277 A44 2.11610 0.00253 -0.00329 0.00582 0.00263 2.11873 A45 2.12075 -0.00465 0.00174 0.00078 0.00222 2.12297 A46 1.89248 -0.00043 -0.00366 -0.00003 -0.00380 1.88868 A47 1.90872 -0.00015 -0.00107 0.00025 -0.00102 1.90770 A48 1.96143 0.00027 0.00771 -0.01432 -0.00599 1.95544 A49 1.87076 -0.00007 -0.00038 0.00100 0.00071 1.87147 A50 1.91100 0.00101 -0.00304 0.00583 0.00242 1.91342 A51 1.91709 -0.00065 -0.00006 0.00787 0.00779 1.92488 A52 1.98073 0.00165 0.00679 -0.01476 -0.00746 1.97327 A53 1.88925 -0.00054 -0.00305 -0.00075 -0.00407 1.88518 A54 1.90025 -0.00087 -0.00126 -0.00014 -0.00137 1.89888 A55 1.90748 0.00038 -0.00320 0.00685 0.00334 1.91082 A56 1.91410 -0.00084 0.00057 0.00775 0.00829 1.92238 A57 1.86860 0.00014 -0.00033 0.00180 0.00154 1.87014 D1 0.00306 -0.00042 -0.00209 -0.00365 -0.00570 -0.00264 D2 1.93998 0.00244 0.03292 -0.05588 -0.02313 1.91685 D3 -2.53557 -0.00363 -0.00275 0.00108 -0.00128 -2.53685 D4 3.12666 0.00024 0.00086 -0.00764 -0.00681 3.11985 D5 -1.21961 0.00310 0.03588 -0.05988 -0.02423 -1.24384 D6 0.58803 -0.00298 0.00021 -0.00291 -0.00239 0.58564 D7 0.00862 0.00041 0.00428 0.00549 0.00980 0.01842 D8 -3.11943 -0.00008 0.00205 0.00848 0.01060 -3.10883 D9 -0.01304 0.00028 -0.00074 0.00057 -0.00026 -0.01330 D10 1.76501 0.01007 -0.00282 0.00739 0.00343 1.76844 D11 -2.89142 -0.00037 -0.00084 0.00331 0.00266 -2.88876 D12 -1.81726 -0.00982 0.00159 -0.00833 -0.00548 -1.82274 D13 -0.03922 -0.00004 -0.00049 -0.00151 -0.00179 -0.04101 D14 1.58755 -0.01048 0.00148 -0.00559 -0.00256 1.58498 D15 2.88662 0.00100 -0.00119 -0.00059 -0.00192 2.88469 D16 -1.61853 0.01078 -0.00327 0.00623 0.00177 -1.61676 D17 0.00824 0.00035 -0.00129 0.00215 0.00100 0.00923 D18 2.57866 0.00342 0.03327 -0.05013 -0.01845 2.56020 D19 -1.75868 0.00627 0.03501 -0.05463 -0.02021 -1.77889 D20 -1.72996 -0.00206 0.01179 -0.02192 -0.00978 -1.73974 D21 2.56417 0.00244 0.00183 -0.00666 -0.00530 2.55886 D22 0.33343 0.00402 0.00874 -0.01932 -0.01066 0.32276 D23 1.98131 -0.00488 0.01118 -0.01727 -0.00539 1.97592 D24 -0.00775 -0.00037 0.00122 -0.00201 -0.00092 -0.00867 D25 -2.23849 0.00121 0.00813 -0.01468 -0.00628 -2.24476 D26 0.01812 -0.00001 0.00333 0.00275 0.00618 0.02430 D27 -3.10497 -0.00020 -0.00017 -0.00887 -0.00893 -3.11391 D28 -1.96150 -0.00223 -0.02169 0.04988 0.02822 -1.93328 D29 1.19860 -0.00242 -0.02520 0.03825 0.01311 1.21170 D30 2.50131 0.00190 0.00529 -0.00264 0.00240 2.50371 D31 -0.62178 0.00171 0.00179 -0.01426 -0.01271 -0.63449 D32 1.72800 -0.00310 -0.02891 0.05548 0.02705 1.75505 D33 -2.62309 0.00023 -0.02847 0.05376 0.02615 -2.59693 D34 0.09398 -0.00009 -0.03168 0.05838 0.02665 0.12063 D35 -0.00774 -0.00037 0.00122 -0.00201 -0.00091 -0.00866 D36 -2.00568 0.00179 -0.00411 0.00936 0.00493 -2.00075 D37 2.24810 -0.00116 -0.00581 0.00830 0.00221 2.25031 D38 -2.52594 -0.00204 -0.00063 0.00316 0.00274 -2.52319 D39 1.75931 0.00012 -0.00595 0.01453 0.00859 1.76790 D40 -0.27010 -0.00283 -0.00765 0.01347 0.00587 -0.26422 D41 1.92818 -0.00202 0.02877 -0.05476 -0.02563 1.90256 D42 -0.06976 0.00014 0.02344 -0.04339 -0.01978 -0.08954 D43 -2.09916 -0.00282 0.02174 -0.04445 -0.02250 -2.12166 D44 -0.01660 -0.00024 -0.00473 -0.00517 -0.00998 -0.02658 D45 3.11086 -0.00010 -0.00205 0.00372 0.00157 3.11243 D46 -1.97238 0.00249 -0.02942 0.04222 0.01285 -1.95952 D47 2.34214 -0.00062 -0.01959 0.03070 0.01153 2.35368 D48 -0.11547 0.00168 0.03918 -0.07072 -0.03205 -0.14751 D49 1.99722 -0.00213 0.02350 -0.04102 -0.01754 1.97968 D50 -2.34759 -0.00051 0.01707 -0.03027 -0.01332 -2.36091 D51 1.90055 -0.00185 0.03210 -0.05266 -0.02049 1.88006 D52 -2.33155 0.00165 0.02594 -0.04192 -0.01642 -2.34797 D53 -2.97903 0.00442 0.02852 -0.04747 -0.01899 -2.99802 D54 -0.92795 0.00793 0.02236 -0.03673 -0.01491 -0.94286 D55 -0.30309 -0.00409 0.03367 -0.06028 -0.02650 -0.32959 D56 1.74799 -0.00058 0.02751 -0.04955 -0.02242 1.72557 D57 0.00751 0.00029 -0.00118 0.00196 0.00089 0.00840 D58 1.21428 0.01301 -0.00360 0.00390 0.00098 1.21526 D59 -2.35844 0.00618 0.00353 -0.00588 -0.00170 -2.36015 D60 -0.85644 -0.00546 0.00755 -0.01244 -0.00561 -0.86205 D61 0.35033 0.00727 0.00513 -0.01050 -0.00553 0.34480 D62 3.06079 0.00043 0.01226 -0.02028 -0.00821 3.05258 D63 -1.24707 -0.01592 -0.00006 0.00026 -0.00025 -1.24732 D64 -0.04030 -0.00320 -0.00248 0.00220 -0.00016 -0.04047 D65 2.67016 -0.01003 0.00465 -0.00758 -0.00284 2.66732 D66 2.35393 -0.00594 -0.00542 0.01398 0.00813 2.36205 D67 -2.72249 0.00679 -0.00784 0.01592 0.00821 -2.71428 D68 -0.01203 -0.00005 -0.00071 0.00614 0.00553 -0.00650 D69 2.84469 0.00712 -0.03922 0.06061 0.02047 2.86516 D70 0.81021 0.00753 -0.03620 0.05930 0.02230 0.83251 D71 -1.32364 0.00828 -0.04072 0.05876 0.01714 -1.30650 D72 -1.09474 -0.00637 -0.01996 0.03086 0.01143 -1.08331 D73 -3.12922 -0.00597 -0.01694 0.02955 0.01326 -3.11596 D74 1.02011 -0.00522 -0.02146 0.02902 0.00810 1.02821 D75 0.94677 -0.00033 -0.02295 0.04177 0.01880 0.96557 D76 -1.08771 0.00007 -0.01994 0.04046 0.02063 -1.06708 D77 3.06162 0.00082 -0.02445 0.03992 0.01547 3.07709 D78 0.13868 -0.00185 -0.04708 0.08520 0.03877 0.17745 D79 -1.24309 -0.00601 -0.04310 0.08118 0.03852 -1.20457 D80 2.33093 -0.00117 -0.04899 0.08959 0.04110 2.37203 D81 -1.93487 0.00234 -0.02753 0.05180 0.02435 -1.91052 D82 2.96654 -0.00182 -0.02355 0.04779 0.02410 2.99064 D83 0.25738 0.00301 -0.02943 0.05619 0.02668 0.28407 D84 2.31876 -0.00014 -0.02272 0.04278 0.02067 2.33943 D85 0.93698 -0.00430 -0.01873 0.03876 0.02042 0.95740 D86 -1.77218 0.00053 -0.02462 0.04716 0.02300 -1.74917 D87 1.54536 -0.00781 0.03590 -0.07589 -0.03921 1.50615 D88 -2.61720 -0.00663 0.03401 -0.07735 -0.04267 -2.65987 D89 -0.59166 -0.00722 0.03136 -0.07569 -0.04378 -0.63543 D90 -0.86059 0.00488 0.01947 -0.04447 -0.02540 -0.88599 D91 1.26004 0.00606 0.01758 -0.04594 -0.02887 1.23117 D92 -2.99760 0.00548 0.01492 -0.04428 -0.02997 -3.02757 D93 -2.88014 -0.00072 0.02407 -0.05619 -0.03195 -2.91209 D94 -0.75952 0.00046 0.02218 -0.05765 -0.03541 -0.79493 D95 1.26603 -0.00012 0.01952 -0.05599 -0.03651 1.22951 D96 -0.11381 0.00030 -0.00063 0.01249 0.01163 -0.10218 D97 -2.22421 -0.00040 0.00112 0.01840 0.01942 -2.20479 D98 2.01553 -0.00030 0.00302 0.00779 0.01075 2.02628 D99 1.99040 0.00063 -0.00239 0.00709 0.00458 1.99498 D100 -0.12000 -0.00006 -0.00065 0.01300 0.01237 -0.10763 D101 -2.16345 0.00003 0.00126 0.00238 0.00370 -2.15975 D102 -2.24291 0.00076 -0.00466 0.01636 0.01151 -2.23140 D103 1.92987 0.00007 -0.00291 0.02227 0.01930 1.94917 D104 -0.11358 0.00016 -0.00101 0.01165 0.01063 -0.10295 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.082475 0.001800 NO RMS Displacement 0.014520 0.001200 NO Predicted change in Energy=-4.307355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498172 -1.647587 1.138615 2 6 0 -0.022846 -0.351399 0.714346 3 6 0 -0.046293 -0.327916 -0.718164 4 6 0 0.481394 -1.612731 -1.191424 5 8 0 0.777685 -2.387420 -0.043703 6 1 0 -1.760425 -0.607403 1.257855 7 1 0 -1.739113 -0.627463 -1.296927 8 8 0 0.712396 -2.134935 -2.266614 9 8 0 0.752707 -2.211745 2.186808 10 6 0 -0.220896 1.107512 0.811778 11 6 0 -1.471308 0.490288 1.372771 12 6 0 -1.473420 0.487546 -1.327214 13 6 0 -0.233425 1.137151 -0.762010 14 1 0 -1.477663 0.695799 -2.440944 15 1 0 0.323168 1.891657 -1.320973 16 1 0 0.355296 1.844832 1.376170 17 1 0 -1.463220 0.639542 2.492537 18 6 0 -2.689440 1.221474 0.789651 19 1 0 -2.642125 2.295019 1.113164 20 1 0 -3.625970 0.785133 1.223373 21 6 0 -2.726804 1.146811 -0.725100 22 1 0 -2.811704 2.182271 -1.148816 23 1 0 -3.631707 0.576781 -1.061358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459989 0.000000 3 C 2.342136 1.432894 0.000000 4 C 2.330360 2.340336 1.467370 0.000000 5 O 1.422447 2.315355 2.318489 1.416049 0.000000 6 H 2.489471 1.838511 2.630782 3.469208 3.362219 7 H 3.460919 2.658383 1.813928 2.431570 3.316970 8 O 3.446591 3.550733 2.497724 1.217413 2.238157 9 O 1.217281 2.496101 3.553319 3.441639 2.237558 10 C 2.866086 1.475513 2.105151 3.450470 3.734107 11 C 2.916195 1.800001 2.659349 3.848484 3.917343 12 C 3.811336 2.641204 1.752887 2.872438 3.870440 13 C 3.449982 2.107072 1.477621 2.873536 3.736430 14 H 4.712603 3.628908 2.462678 3.275441 4.509944 15 H 4.313518 3.048531 2.329460 3.510349 4.488708 16 H 3.503403 2.324743 3.044395 4.308501 4.484017 17 H 3.303199 2.493714 3.640366 4.735591 4.540558 18 C 4.302808 3.096824 3.414724 4.691647 5.073415 19 H 5.040462 3.744757 4.119696 5.507995 5.912586 20 H 4.788931 3.812259 4.221674 5.333988 5.573396 21 C 4.656454 3.409989 3.059413 4.257354 5.023597 22 H 5.554766 4.203401 3.759521 5.024773 5.914986 23 H 5.181081 4.127774 3.713685 4.661382 5.409699 6 7 8 9 10 6 H 0.000000 7 H 2.554950 0.000000 8 O 4.568379 3.036883 0.000000 9 O 3.122932 4.566786 4.454268 0.000000 10 C 2.347354 3.124381 4.567384 3.722376 0.000000 11 C 1.140930 2.906609 4.990540 3.593033 1.503067 12 C 2.822033 1.146628 3.540858 4.958848 2.555086 13 C 3.074908 2.380567 3.723568 4.569802 1.574117 14 H 3.931845 1.768659 3.583267 5.902920 3.511292 15 H 4.151748 3.255694 4.154417 5.415435 2.336560 16 H 3.240946 4.200505 5.407027 4.155826 1.092784 17 H 1.779788 4.005179 5.922884 3.624037 2.141803 18 C 2.104062 2.945419 5.672629 5.058401 2.471273 19 H 3.036838 3.894210 6.503861 5.743564 2.713551 20 H 2.328219 3.450735 6.287148 5.392800 3.444978 21 C 2.818380 2.109637 4.997421 5.645008 2.939918 22 H 3.831388 3.011144 5.683926 6.568013 3.422181 23 H 3.206671 2.255573 5.260920 6.127769 3.927334 11 12 13 14 15 11 C 0.000000 12 C 2.699988 0.000000 13 C 2.551094 1.509646 0.000000 14 H 3.819254 1.133041 2.135823 0.000000 15 H 3.527072 2.280197 1.091564 2.434626 0.000000 16 H 2.274045 3.534786 2.327921 4.387525 2.697740 17 H 1.129698 3.822788 3.514554 4.933824 4.393385 18 C 1.535743 2.549210 2.906333 3.490198 3.738941 19 H 2.166855 3.253963 3.264778 4.067575 3.857549 20 H 2.179867 3.350750 3.946521 4.248580 4.826363 21 C 2.531474 1.538877 2.493671 2.169767 3.195652 22 H 3.319317 2.166776 2.808811 2.378836 3.153017 23 H 3.255732 2.176430 3.457159 2.560729 4.175804 16 17 18 19 20 16 H 0.000000 17 H 2.450714 0.000000 18 C 3.162751 2.177632 0.000000 19 H 3.042429 2.456235 1.122230 0.000000 20 H 4.122716 2.511864 1.120535 1.805507 0.000000 21 C 3.794985 3.493874 1.517050 2.169048 2.176203 22 H 4.064395 4.178262 2.166964 2.271128 2.870942 23 H 4.842075 4.163706 2.174794 2.942815 2.294219 21 22 23 21 C 0.000000 22 H 1.122016 0.000000 23 H 1.121095 1.804896 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 -1.607360 1.171561 -0.083327 2 6 0 -0.295266 0.723540 0.374116 3 6 0 -0.289964 -0.709340 0.377409 4 6 0 -1.615250 -1.158706 -0.064024 5 8 0 -2.372202 0.002799 -0.352339 6 1 0 0.660192 1.242799 -1.108312 7 1 0 0.581511 -1.310906 -1.095338 8 8 0 -2.181860 -2.223753 -0.227495 9 8 0 -2.179875 2.230358 -0.264840 10 6 0 0.938281 0.800214 1.180106 11 6 0 1.302111 1.348957 -0.171086 12 6 0 1.249037 -1.350499 -0.163890 13 6 0 0.938340 -0.773820 1.196236 14 1 0 1.387501 -2.466595 -0.026265 15 1 0 1.132754 -1.333068 2.113273 16 1 0 1.128671 1.364616 2.096282 17 1 0 1.431270 2.466826 -0.071566 18 6 0 2.641049 0.738017 -0.609838 19 1 0 3.427180 1.049233 0.128094 20 1 0 2.933409 1.162249 -1.604901 21 6 0 2.579744 -0.776120 -0.681046 22 1 0 3.409223 -1.213599 -0.065014 23 1 0 2.735470 -1.119606 -1.736801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3682595 0.7841042 0.5769871 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 468.3577254471 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) = 0.157286784597 A.U. after 13 cycles Convg = 0.4443D-08 -V/T = 1.0033 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 0.000668663 0.000380912 0.000044039 2 6 0.095885312 -0.055461626 -0.042853223 3 6 0.097389035 -0.055267679 0.038830474 4 6 -0.000046051 0.000051854 0.000181620 5 8 -0.000312099 0.000188130 0.000078820 6 1 -0.001636294 -0.001101396 -0.001498129 7 1 -0.001531525 -0.000478232 0.003305375 8 8 0.000150416 -0.000278274 -0.001313651 9 8 -0.000135679 -0.000497331 0.001200908 10 6 0.000402316 0.000741651 0.000489020 11 6 -0.095224231 0.055680817 0.044481299 12 6 -0.095044321 0.055814748 -0.043773014 13 6 -0.000902079 -0.000511917 0.000853691 14 1 0.000416468 -0.000021385 0.000429505 15 1 -0.000189059 0.000353228 0.000198532 16 1 0.000083221 0.000062800 -0.000197363 17 1 0.000349031 0.000350559 -0.000403082 18 6 -0.000023966 0.000260832 -0.001011663 19 1 -0.000393365 -0.000364934 -0.000270949 20 1 0.000074206 -0.000044962 -0.000525986 21 6 0.000239437 0.000085835 0.000881179 22 1 -0.000202437 -0.000178070 0.000446951 23 1 -0.000016998 0.000234441 0.000425647 ------------------------------------------------------------------- Cartesian Forces: Max 0.097389035 RMS 0.028588917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058509539 RMS 0.008310305 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -4.33D-04 DEPred=-4.31D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D+00 5.8743D-01 Trust test= 1.00D+00 RLast= 1.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00413 0.00719 0.00943 0.01026 0.01328 Eigenvalues --- 0.01400 0.02339 0.02731 0.02998 0.03281 Eigenvalues --- 0.03526 0.03852 0.04373 0.04954 0.05072 Eigenvalues --- 0.05307 0.05621 0.05737 0.06223 0.06472 Eigenvalues --- 0.06857 0.07460 0.07987 0.08483 0.08588 Eigenvalues --- 0.09175 0.09376 0.10140 0.11536 0.12747 Eigenvalues --- 0.13668 0.14901 0.15472 0.17219 0.21821 Eigenvalues --- 0.22414 0.24507 0.24984 0.25468 0.27455 Eigenvalues --- 0.30004 0.30626 0.30859 0.30930 0.30956 Eigenvalues --- 0.31015 0.31028 0.31601 0.33551 0.33654 Eigenvalues --- 0.33730 0.34573 0.37701 0.38347 0.41996 Eigenvalues --- 0.42967 0.46231 0.54934 0.71628 0.96955 Eigenvalues --- 1.036801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.16034382D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05416 0.16441 0.25911 0.17083 -0.64850 Iteration 1 RMS(Cart)= 0.04107771 RMS(Int)= 0.00292648 Iteration 2 RMS(Cart)= 0.00195203 RMS(Int)= 0.00225051 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00225051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00225051 Iteration 1 RMS(Cart)= 0.00051802 RMS(Int)= 0.00049133 Iteration 2 RMS(Cart)= 0.00027735 RMS(Int)= 0.00054874 Iteration 3 RMS(Cart)= 0.00014956 RMS(Int)= 0.00061874 Iteration 4 RMS(Cart)= 0.00008127 RMS(Int)= 0.00066451 Iteration 5 RMS(Cart)= 0.00004452 RMS(Int)= 0.00069122 Iteration 6 RMS(Cart)= 0.00002457 RMS(Int)= 0.00070628 Iteration 7 RMS(Cart)= 0.00001367 RMS(Int)= 0.00071467 Iteration 8 RMS(Cart)= 0.00000765 RMS(Int)= 0.00071933 Iteration 9 RMS(Cart)= 0.00000431 RMS(Int)= 0.00072191 Iteration 10 RMS(Cart)= 0.00000244 RMS(Int)= 0.00072334 Iteration 11 RMS(Cart)= 0.00000139 RMS(Int)= 0.00072414 Iteration 12 RMS(Cart)= 0.00000079 RMS(Int)= 0.00072458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75898 0.00101 0.00034 -0.00132 -0.00116 2.75782 R2 2.68804 -0.00144 0.00141 -0.00065 0.00094 2.68898 R3 2.30033 0.00124 -0.00019 0.00089 0.00070 2.30103 R4 2.70778 -0.00421 0.00317 0.00322 0.00503 2.71281 R5 3.47428 0.01759 -0.01772 0.01387 0.00305 3.47734 R6 2.78831 0.01939 0.00163 -0.00223 0.00218 2.79050 R7 3.40151 0.05851 0.00000 0.00000 0.00000 3.40151 R8 2.77293 0.00096 -0.00010 -0.00128 -0.00137 2.77156 R9 3.42783 0.02171 -0.01215 0.00925 0.00480 3.43262 R10 3.31248 0.05260 0.00000 0.00000 -0.00002 3.31246 R11 2.79230 0.02112 0.00027 -0.00243 0.00202 2.79432 R12 2.67594 -0.00138 0.00217 -0.00087 0.00159 2.67754 R13 2.30058 0.00131 -0.00018 0.00086 0.00068 2.30126 R14 4.43586 0.00206 -0.01396 0.00888 -0.01138 4.42447 R15 2.15605 0.00806 -0.00106 -0.00010 0.00405 2.16009 R16 2.16681 0.00907 0.00191 0.00149 0.00585 2.17267 R17 2.84039 0.02233 0.00240 0.00276 0.01081 2.85120 R18 2.97465 0.00324 -0.00114 0.00160 -0.00135 2.97330 R19 2.06506 -0.00002 -0.00071 -0.00073 -0.00144 2.06362 R20 2.13482 -0.00035 -0.00607 -0.00039 -0.00646 2.12836 R21 2.90213 0.00119 0.00557 0.00097 0.00770 2.90984 R22 2.85282 0.02167 -0.00199 0.00277 0.00495 2.85777 R23 2.14114 -0.00043 -0.00448 -0.00149 -0.00597 2.13517 R24 2.90806 0.00204 0.00729 -0.00134 0.00690 2.91496 R25 2.06276 0.00005 0.00062 -0.00101 -0.00039 2.06237 R26 2.12071 -0.00044 -0.00221 -0.00061 -0.00282 2.11789 R27 2.11750 -0.00025 -0.00046 -0.00118 -0.00164 2.11587 R28 2.86681 0.00210 0.00140 -0.00409 0.00016 2.86697 R29 2.12030 -0.00032 -0.00206 -0.00032 -0.00239 2.11792 R30 2.11856 -0.00023 -0.00051 -0.00098 -0.00149 2.11707 A1 1.86538 0.00078 -0.00063 -0.00036 -0.00151 1.86388 A2 2.39840 -0.00067 0.00049 0.00002 0.00068 2.39908 A3 2.01927 -0.00009 0.00015 0.00057 0.00090 2.02017 A4 1.88695 -0.00011 0.00014 -0.00020 0.00065 1.88759 A5 1.69889 0.00943 0.03047 0.00240 0.03666 1.73555 A6 2.70578 -0.00076 0.00367 -0.00018 0.00315 2.70894 A7 1.85705 -0.00093 -0.08410 -0.00154 -0.08659 1.77046 A8 1.61843 0.00151 -0.00047 -0.00055 -0.00104 1.61739 A9 1.87780 -0.00016 0.00033 -0.00054 -0.00023 1.87757 A10 1.90874 -0.00126 -0.06304 -0.01003 -0.07527 1.83346 A11 1.61880 0.00046 -0.00112 0.00005 -0.00135 1.61745 A12 1.65902 0.00937 0.02239 0.00434 0.03217 1.69119 A13 2.70012 0.00026 0.00321 0.00049 0.00468 2.70480 A14 1.60688 -0.01034 0.00068 -0.00019 -0.00676 1.60012 A15 1.86801 0.00081 -0.00073 -0.00012 -0.00103 1.86698 A16 2.38716 -0.00079 0.00141 -0.00091 0.00056 2.38772 A17 2.02801 -0.00002 -0.00066 0.00104 0.00045 2.02847 A18 1.92626 -0.00131 0.00099 0.00110 0.00209 1.92835 A19 1.21996 0.02036 0.00699 -0.00535 -0.00174 1.21822 A20 1.19351 0.01578 0.00439 -0.00369 -0.00259 1.19091 A21 1.29770 0.01484 -0.00109 -0.00014 -0.00353 1.29417 A22 1.52445 -0.00089 0.00003 0.00046 0.00097 1.52542 A23 2.25294 -0.00493 0.00377 0.00251 0.00732 2.26025 A24 1.77065 -0.00016 -0.06146 -0.00017 -0.06356 1.70709 A25 2.40475 -0.00143 0.05309 -0.00054 0.05158 2.45634 A26 1.95440 -0.00254 -0.02032 -0.00144 -0.02618 1.92822 A27 2.12110 -0.00347 0.00746 -0.00041 0.01012 2.13122 A28 2.10349 0.00164 0.00725 0.00005 0.00750 2.11099 A29 1.80160 0.00226 0.02624 0.00113 0.02732 1.82892 A30 1.79141 0.01268 -0.01307 -0.00717 -0.01327 1.77814 A31 1.88572 0.00155 0.01121 -0.00198 0.01053 1.89625 A32 1.89930 0.00878 -0.01753 0.00358 -0.01296 1.88635 A33 1.89561 -0.00175 0.01492 -0.00232 0.01390 1.90951 A34 2.21289 -0.01734 -0.00713 0.00131 -0.01704 2.19585 A35 1.77606 0.00415 0.01979 0.00658 0.02834 1.80440 A36 1.79008 0.00738 -0.01119 -0.00767 -0.01664 1.77344 A37 1.86711 0.00282 0.01416 -0.00090 0.01516 1.88227 A38 1.91576 0.00578 -0.01658 0.00062 -0.01517 1.90059 A39 1.87844 -0.00171 0.00876 0.00036 0.01049 1.88893 A40 1.52143 -0.00109 0.00154 0.00004 0.00136 1.52279 A41 1.25401 0.01203 0.00045 -0.00009 -0.00181 1.25220 A42 2.26005 -0.00473 0.00337 0.00171 0.00649 2.26654 A43 1.95277 -0.00032 -0.01226 -0.00278 -0.01742 1.93535 A44 2.11873 0.00233 0.00669 0.00004 0.00663 2.12536 A45 2.12297 -0.00453 0.00034 0.00140 0.00370 2.12667 A46 1.88868 -0.00019 0.00467 0.00129 0.00672 1.89540 A47 1.90770 0.00002 0.00393 0.00003 0.00522 1.91292 A48 1.95544 0.00099 -0.02005 0.00136 -0.02204 1.93340 A49 1.87147 0.00016 0.00220 0.00032 0.00184 1.87331 A50 1.91342 0.00037 0.00612 -0.00142 0.00550 1.91892 A51 1.92488 -0.00137 0.00436 -0.00157 0.00374 1.92862 A52 1.97327 0.00238 -0.01543 -0.00193 -0.02100 1.95227 A53 1.88518 -0.00029 0.00284 0.00244 0.00662 1.89180 A54 1.89888 -0.00063 0.00279 0.00077 0.00446 1.90334 A55 1.91082 -0.00027 0.00643 -0.00099 0.00645 1.91727 A56 1.92238 -0.00161 0.00247 -0.00088 0.00249 1.92487 A57 1.87014 0.00036 0.00198 0.00080 0.00210 1.87224 D1 -0.00264 -0.00033 0.00104 -0.00522 -0.00409 -0.00673 D2 1.91685 0.00236 -0.07753 -0.00599 -0.08345 1.83340 D3 -2.53685 -0.00369 -0.01097 -0.00129 -0.01400 -2.55085 D4 3.11985 0.00032 -0.00910 0.01173 0.00307 3.12292 D5 -1.24384 0.00301 -0.08768 0.01096 -0.07629 -1.32013 D6 0.58564 -0.00304 -0.02112 0.01565 -0.00684 0.57881 D7 0.01842 0.00014 -0.00295 0.00670 0.00338 0.02180 D8 -3.10883 -0.00033 0.00469 -0.00603 -0.00200 -3.11083 D9 -0.01330 0.00039 0.00114 0.00193 0.00330 -0.01000 D10 1.76844 0.01043 0.00138 0.00260 0.00970 1.77813 D11 -2.88876 -0.00048 -0.00329 0.00175 -0.00254 -2.89129 D12 -1.82274 -0.00975 0.00191 -0.00005 -0.00293 -1.82568 D13 -0.04101 0.00030 0.00215 0.00062 0.00347 -0.03754 D14 1.58498 -0.01061 -0.00251 -0.00023 -0.00877 1.57622 D15 2.88469 0.00117 0.00740 0.00044 0.00852 2.89321 D16 -1.61676 0.01121 0.00764 0.00111 0.01492 -1.60184 D17 0.00923 0.00030 0.00298 0.00025 0.00269 0.01192 D18 2.56020 0.00363 -0.07278 0.00032 -0.06618 2.49403 D19 -1.77889 0.00673 -0.07870 0.00059 -0.07565 -1.85454 D20 -1.73974 -0.00224 -0.01282 -0.00554 -0.02043 -1.76018 D21 2.55886 0.00272 0.00842 -0.00390 0.00685 2.56571 D22 0.32276 0.00414 -0.00370 -0.00588 -0.00914 0.31362 D23 1.97592 -0.00530 -0.02405 -0.00186 -0.02982 1.94610 D24 -0.00867 -0.00034 -0.00281 -0.00023 -0.00253 -0.01120 D25 -2.24476 0.00109 -0.01492 -0.00221 -0.01853 -2.26329 D26 0.02430 -0.00027 -0.00292 0.00210 -0.00128 0.02302 D27 -3.11391 0.00001 0.00586 -0.00195 0.00326 -3.11065 D28 -1.93328 -0.00243 0.05599 0.01135 0.06749 -1.86579 D29 1.21170 -0.00215 0.06478 0.00730 0.07202 1.28372 D30 2.50371 0.00178 0.00444 0.00181 0.00770 2.51142 D31 -0.63449 0.00206 0.01322 -0.00224 0.01224 -0.62225 D32 1.75505 -0.00327 0.06512 0.00950 0.07324 1.82829 D33 -2.59693 0.00010 0.06289 0.00841 0.06776 -2.52918 D34 0.12063 -0.00002 0.07043 0.01009 0.08063 0.20126 D35 -0.00866 -0.00034 -0.00280 -0.00023 -0.00253 -0.01119 D36 -2.00075 0.00202 0.01105 0.00275 0.01628 -1.98447 D37 2.25031 -0.00101 0.01015 0.00092 0.01254 2.26286 D38 -2.52319 -0.00219 -0.00976 0.00017 -0.01088 -2.53407 D39 1.76790 0.00016 0.00409 0.00314 0.00794 1.77583 D40 -0.26422 -0.00287 0.00319 0.00132 0.00420 -0.26003 D41 1.90256 -0.00224 -0.06606 -0.01030 -0.07845 1.82410 D42 -0.08954 0.00011 -0.05221 -0.00732 -0.05964 -0.14918 D43 -2.12166 -0.00291 -0.05311 -0.00915 -0.06338 -2.18504 D44 -0.02658 0.00009 0.00364 -0.00553 -0.00137 -0.02795 D45 3.11243 -0.00012 -0.00309 -0.00245 -0.00483 3.10760 D46 -1.95952 0.00260 0.06593 -0.00196 0.06359 -1.89593 D47 2.35368 -0.00071 0.04504 0.00268 0.04392 2.39760 D48 -0.14751 0.00190 -0.08691 -0.01225 -0.09582 -0.24333 D49 1.97968 -0.00218 -0.05216 -0.00595 -0.05762 1.92206 D50 -2.36091 -0.00039 -0.03966 -0.00584 -0.04272 -2.40363 D51 1.88006 -0.00182 -0.08010 0.00288 -0.07725 1.80281 D52 -2.34797 0.00177 -0.06518 0.00097 -0.06203 -2.40999 D53 -2.99802 0.00483 -0.07326 0.00384 -0.06857 -3.06659 D54 -0.94286 0.00842 -0.05834 0.00193 -0.05334 -0.99620 D55 -0.32959 -0.00389 -0.08462 0.00004 -0.08504 -0.41464 D56 1.72557 -0.00030 -0.06971 -0.00187 -0.06982 1.65575 D57 0.00840 0.00025 0.00272 0.00024 0.00247 0.01088 D58 1.21526 0.01303 0.00663 0.00073 0.00459 1.21984 D59 -2.36015 0.00598 -0.00629 -0.00204 -0.01090 -2.37105 D60 -0.86205 -0.00545 -0.01453 -0.00256 -0.01491 -0.87696 D61 0.34480 0.00733 -0.01062 -0.00207 -0.01279 0.33201 D62 3.05258 0.00028 -0.02354 -0.00483 -0.02828 3.02430 D63 -1.24732 -0.01604 -0.00002 -0.00007 0.00133 -1.24599 D64 -0.04047 -0.00326 0.00389 0.00042 0.00344 -0.03702 D65 2.66732 -0.01031 -0.00902 -0.00235 -0.01205 2.65527 D66 2.36205 -0.00587 0.01098 0.00382 0.01662 2.37868 D67 -2.71428 0.00691 0.01490 0.00431 0.01874 -2.69554 D68 -0.00650 -0.00014 0.00198 0.00155 0.00325 -0.00324 D69 2.86516 0.00711 0.10256 -0.01180 0.09391 2.95907 D70 0.83251 0.00702 0.09533 -0.01292 0.08506 0.91757 D71 -1.30650 0.00807 0.10057 -0.01186 0.09143 -1.21507 D72 -1.08331 -0.00602 0.06110 -0.00746 0.05137 -1.03194 D73 -3.11596 -0.00612 0.05388 -0.00858 0.04252 -3.07344 D74 1.02821 -0.00507 0.05911 -0.00752 0.04889 1.07710 D75 0.96557 -0.00027 0.07360 -0.00914 0.06441 1.02998 D76 -1.06708 -0.00036 0.06637 -0.01025 0.05556 -1.01152 D77 3.07709 0.00069 0.07161 -0.00920 0.06193 3.13902 D78 0.17745 -0.00210 0.10454 0.01516 0.11619 0.29364 D79 -1.20457 -0.00665 0.09737 0.01402 0.10835 -1.09622 D80 2.37203 -0.00154 0.10873 0.01718 0.12303 2.49506 D81 -1.91052 0.00236 0.06693 0.00539 0.07216 -1.83836 D82 2.99064 -0.00220 0.05976 0.00425 0.06432 3.05496 D83 0.28407 0.00292 0.07112 0.00741 0.07900 0.36306 D84 2.33943 -0.00019 0.05671 0.00514 0.05939 2.39882 D85 0.95740 -0.00474 0.04954 0.00400 0.05155 1.00896 D86 -1.74917 0.00037 0.06090 0.00716 0.06623 -1.68294 D87 1.50615 -0.00759 -0.08181 -0.01508 -0.10024 1.40591 D88 -2.65987 -0.00662 -0.08173 -0.01587 -0.10097 -2.76085 D89 -0.63543 -0.00669 -0.07644 -0.01321 -0.09250 -0.72793 D90 -0.88599 0.00481 -0.04816 -0.01133 -0.05671 -0.94269 D91 1.23117 0.00578 -0.04808 -0.01211 -0.05744 1.17373 D92 -3.02757 0.00572 -0.04279 -0.00945 -0.04897 -3.07654 D93 -2.91209 -0.00065 -0.06151 -0.01079 -0.07238 -2.98447 D94 -0.79493 0.00033 -0.06144 -0.01158 -0.07312 -0.86804 D95 1.22951 0.00026 -0.05614 -0.00892 -0.06464 1.16487 D96 -0.10218 0.00029 -0.00326 0.01215 0.00942 -0.09276 D97 -2.20479 -0.00072 -0.00121 0.01102 0.01040 -2.19439 D98 2.02628 -0.00004 -0.00863 0.01116 0.00245 2.02872 D99 1.99498 0.00094 -0.00633 0.01369 0.00730 2.00228 D100 -0.10763 -0.00007 -0.00428 0.01256 0.00828 -0.09935 D101 -2.15975 0.00061 -0.01170 0.01270 0.00033 -2.15942 D102 -2.23140 0.00054 0.00234 0.01228 0.01520 -2.21621 D103 1.94917 -0.00047 0.00439 0.01115 0.01618 1.96535 D104 -0.10295 0.00021 -0.00302 0.01129 0.00822 -0.09472 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.269044 0.001800 NO RMS Displacement 0.040876 0.001200 NO Predicted change in Energy=-6.016028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528808 -1.639163 1.142328 2 6 0 -0.007368 -0.349969 0.717746 3 6 0 -0.036937 -0.328655 -0.717346 4 6 0 0.497997 -1.609700 -1.190438 5 8 0 0.805911 -2.379032 -0.041133 6 1 0 -1.784146 -0.616301 1.115483 7 1 0 -1.771342 -0.640379 -1.158050 8 8 0 0.731299 -2.131626 -2.265677 9 8 0 0.791328 -2.200305 2.190601 10 6 0 -0.228352 1.106976 0.812740 11 6 0 -1.486677 0.463988 1.341539 12 6 0 -1.487543 0.464765 -1.299421 13 6 0 -0.243646 1.134883 -0.760340 14 1 0 -1.491938 0.594418 -2.421833 15 1 0 0.289613 1.900315 -1.326746 16 1 0 0.323493 1.857590 1.382434 17 1 0 -1.480363 0.531204 2.465795 18 6 0 -2.691954 1.246917 0.788932 19 1 0 -2.608592 2.313636 1.122423 20 1 0 -3.638390 0.834827 1.222634 21 6 0 -2.728410 1.179710 -0.726274 22 1 0 -2.767966 2.215562 -1.152340 23 1 0 -3.650368 0.643559 -1.069238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459374 0.000000 3 C 2.344330 1.435556 0.000000 4 C 2.333156 2.341684 1.466645 0.000000 5 O 1.422945 2.313961 2.317693 1.416893 0.000000 6 H 2.529175 1.840127 2.548478 3.392977 3.339668 7 H 3.402939 2.591245 1.816467 2.467900 3.303430 8 O 3.449350 3.552568 2.497642 1.217774 2.239502 9 O 1.217651 2.496189 3.556017 3.444747 2.238926 10 C 2.867611 1.476667 2.106855 3.452628 3.735110 11 C 2.919779 1.800000 2.639893 3.827535 3.905190 12 C 3.801883 2.631287 1.752878 2.873613 3.863987 13 C 3.451400 2.108401 1.478689 2.875371 3.737169 14 H 4.666426 3.598996 2.423709 3.214702 4.448510 15 H 4.322203 3.054820 2.333733 3.518837 4.498019 16 H 3.510995 2.329077 3.052648 4.321138 4.495357 17 H 3.240190 2.449869 3.599337 4.676048 4.470035 18 C 4.339084 3.124439 3.435174 4.717410 5.106033 19 H 5.046612 3.744986 4.120663 5.512966 5.918938 20 H 4.846918 3.852658 4.252961 5.376647 5.628304 21 C 4.695443 3.439358 3.085332 4.290217 5.062163 22 H 5.567147 4.207146 3.757763 5.029970 5.926017 23 H 5.250462 4.177543 3.758446 4.722373 5.481923 6 7 8 9 10 6 H 0.000000 7 H 2.273696 0.000000 8 O 4.478383 3.116707 0.000000 9 O 3.209052 4.496010 4.457211 0.000000 10 C 2.341331 3.052553 4.570133 3.725098 0.000000 11 C 1.143072 2.747472 4.966753 3.606754 1.508789 12 C 2.662411 1.149726 3.549388 4.947333 2.541500 13 C 2.993075 2.375623 3.726478 4.571948 1.573403 14 H 3.750177 1.788837 3.521148 5.856477 3.510246 15 H 4.074102 3.275838 4.163319 5.425729 2.339888 16 H 3.260911 4.133067 5.421150 4.163955 1.092019 17 H 1.797886 3.819624 5.862503 3.563349 2.152124 18 C 2.098173 2.863590 5.697706 5.097183 2.467689 19 H 3.043729 3.824623 6.511101 5.751185 2.686536 20 H 2.357005 3.365970 6.329481 5.456317 3.445350 21 C 2.740320 2.101222 5.030337 5.685176 2.936690 22 H 3.759039 3.024845 5.690555 6.583595 3.397079 23 H 3.137361 2.277526 5.322793 6.200224 3.932784 11 12 13 14 15 11 C 0.000000 12 C 2.640960 0.000000 13 C 2.532414 1.512266 0.000000 14 H 3.765635 1.129884 2.147299 0.000000 15 H 3.512546 2.284695 1.091359 2.465462 0.000000 16 H 2.284844 3.523090 2.331402 4.400436 2.709729 17 H 1.126282 3.765809 3.507400 4.888050 4.403481 18 C 1.539819 2.534480 2.899485 3.489242 3.713861 19 H 2.174374 3.246599 3.244569 4.094432 3.816916 20 H 2.186671 3.335243 3.942906 4.236412 4.802479 21 C 2.515951 1.542529 2.485402 2.178612 3.160427 22 H 3.305926 2.174030 2.773756 2.422389 3.078731 23 H 3.244326 2.182376 3.455803 2.547695 4.143573 16 17 18 19 20 16 H 0.000000 17 H 2.487342 0.000000 18 C 3.133383 2.189079 0.000000 19 H 2.978709 2.500923 1.120738 0.000000 20 H 4.094887 2.508927 1.119668 1.804827 0.000000 21 C 3.770979 3.488192 1.517134 2.172055 2.178359 22 H 4.013769 4.193553 2.170850 2.282447 2.881765 23 H 4.824535 4.149458 2.176096 2.945816 2.299870 21 22 23 21 C 0.000000 22 H 1.120753 0.000000 23 H 1.120307 1.804643 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 -1.622000 1.168475 -0.077210 2 6 0 -0.306532 0.726563 0.374488 3 6 0 -0.293640 -0.708932 0.377418 4 6 0 -1.616325 -1.164630 -0.062911 5 8 0 -2.379252 -0.005316 -0.348423 6 1 0 0.672458 1.097246 -1.138866 7 1 0 0.610067 -1.175566 -1.127613 8 8 0 -2.179271 -2.232397 -0.223970 9 8 0 -2.200196 2.224631 -0.258592 10 6 0 0.935082 0.808120 1.169654 11 6 0 1.291046 1.320790 -0.203992 12 6 0 1.250550 -1.319782 -0.183763 13 6 0 0.941328 -0.765155 1.188723 14 1 0 1.333127 -2.442968 -0.092811 15 1 0 1.155309 -1.328002 2.098931 16 1 0 1.143585 1.381598 2.075278 17 1 0 1.355092 2.444522 -0.163544 18 6 0 2.665893 0.743450 -0.588072 19 1 0 3.417303 1.071035 0.176210 20 1 0 2.987916 1.164532 -1.574300 21 6 0 2.615583 -0.771659 -0.648137 22 1 0 3.412962 -1.205298 0.009306 23 1 0 2.816022 -1.125888 -1.691897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3826467 0.7780324 0.5742880 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 468.4943046327 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) = 0.156777138877 A.U. after 14 cycles Convg = 0.3976D-08 -V/T = 1.0033 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 -0.000204850 0.000016931 0.000030560 2 6 0.097314390 -0.051862062 -0.041161892 3 6 0.099443997 -0.052582370 0.037434749 4 6 0.000368239 0.000129652 0.000029606 5 8 -0.000162195 0.000034047 -0.000056122 6 1 -0.002562402 -0.000316196 0.000970616 7 1 -0.001671070 0.000995758 0.001367160 8 8 -0.000163647 -0.000044870 -0.000283626 9 8 -0.000061942 -0.000031933 0.000191567 10 6 -0.002145505 -0.001267786 0.001116285 11 6 -0.093409143 0.054298520 0.042488020 12 6 -0.095220463 0.053149257 -0.042136396 13 6 -0.001397020 -0.001487623 -0.000497916 14 1 0.000039890 0.000191796 0.000190995 15 1 -0.000185670 -0.000149400 0.000091770 16 1 -0.000149790 -0.000354707 0.000218154 17 1 -0.000368987 0.000648126 0.000094741 18 6 0.000422653 -0.000841757 -0.000458781 19 1 -0.000170285 -0.000075445 0.000052273 20 1 0.000144061 -0.000344735 -0.000292206 21 6 0.000061951 -0.000088291 0.000303996 22 1 0.000055442 -0.000024888 0.000171248 23 1 0.000022347 0.000007977 0.000135198 ------------------------------------------------------------------- Cartesian Forces: Max 0.099443997 RMS 0.028254396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058147388 RMS 0.008217406 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -5.10D-04 DEPred=-6.02D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.56D-01 DXNew= 5.0454D+00 1.6680D+00 Trust test= 8.47D-01 RLast= 5.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00577 0.00660 0.00937 0.01052 0.01298 Eigenvalues --- 0.01398 0.02346 0.02764 0.03029 0.03250 Eigenvalues --- 0.03524 0.03750 0.04447 0.04974 0.05087 Eigenvalues --- 0.05296 0.05611 0.05783 0.06250 0.06433 Eigenvalues --- 0.06868 0.07439 0.08103 0.08294 0.08484 Eigenvalues --- 0.09177 0.09210 0.10173 0.11467 0.12839 Eigenvalues --- 0.13615 0.14957 0.15443 0.17498 0.21958 Eigenvalues --- 0.22414 0.24137 0.24976 0.25450 0.27314 Eigenvalues --- 0.29938 0.30626 0.30756 0.30892 0.30959 Eigenvalues --- 0.31014 0.31024 0.31486 0.33551 0.33655 Eigenvalues --- 0.33733 0.34521 0.37735 0.38075 0.42322 Eigenvalues --- 0.42964 0.46246 0.54937 0.70869 0.96955 Eigenvalues --- 1.037011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.73892955D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79723 0.38160 -0.10279 -0.07394 -0.00211 Iteration 1 RMS(Cart)= 0.00672759 RMS(Int)= 0.00006751 Iteration 2 RMS(Cart)= 0.00005006 RMS(Int)= 0.00004630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004630 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000740 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000802 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75782 0.00069 -0.00009 0.00046 0.00036 2.75817 R2 2.68898 -0.00183 -0.00019 0.00029 0.00011 2.68909 R3 2.30103 0.00017 -0.00031 0.00028 -0.00003 2.30100 R4 2.71281 -0.00280 -0.00092 0.00269 0.00173 2.71453 R5 3.47734 0.01822 0.00083 0.01295 0.01380 3.49113 R6 2.79050 0.01813 -0.00069 -0.00092 -0.00159 2.78891 R7 3.40151 0.05815 0.00000 0.00000 0.00000 3.40151 R8 2.77156 0.00068 0.00007 0.00021 0.00028 2.77184 R9 3.43262 0.02246 -0.00058 0.00778 0.00726 3.43989 R10 3.31246 0.05218 0.00000 0.00000 0.00000 3.31246 R11 2.79432 0.01986 -0.00052 -0.00348 -0.00398 2.79034 R12 2.67754 -0.00197 -0.00058 -0.00015 -0.00070 2.67683 R13 2.30126 0.00024 -0.00033 0.00035 0.00002 2.30128 R14 4.42447 0.00127 0.00113 0.00525 0.00635 4.43083 R15 2.16009 0.00749 -0.00157 -0.00062 -0.00219 2.15790 R16 2.17267 0.00742 -0.00063 0.00143 0.00087 2.17354 R17 2.85120 0.02085 -0.00211 -0.00080 -0.00290 2.84830 R18 2.97330 0.00459 0.00138 0.00138 0.00272 2.97602 R19 2.06362 -0.00021 0.00017 -0.00065 -0.00048 2.06314 R20 2.12836 0.00013 0.00112 -0.00002 0.00110 2.12946 R21 2.90984 0.00028 -0.00039 0.00005 -0.00029 2.90954 R22 2.85777 0.02120 -0.00032 -0.00094 -0.00121 2.85656 R23 2.13517 -0.00017 0.00083 -0.00107 -0.00024 2.13493 R24 2.91496 0.00180 -0.00039 0.00005 -0.00034 2.91462 R25 2.06237 -0.00024 -0.00019 -0.00055 -0.00074 2.06163 R26 2.11789 -0.00007 0.00085 -0.00074 0.00010 2.11799 R27 2.11587 -0.00011 0.00011 -0.00040 -0.00029 2.11557 R28 2.86697 0.00371 0.00155 -0.00127 0.00035 2.86732 R29 2.11792 -0.00009 0.00061 -0.00064 -0.00002 2.11789 R30 2.11707 -0.00006 0.00008 -0.00038 -0.00030 2.11677 A1 1.86388 0.00139 0.00058 0.00065 0.00120 1.86507 A2 2.39908 -0.00080 0.00011 -0.00065 -0.00053 2.39856 A3 2.02017 -0.00059 -0.00072 0.00001 -0.00070 2.01948 A4 1.88759 -0.00069 -0.00031 -0.00124 -0.00153 1.88607 A5 1.73555 0.00902 -0.00314 0.00261 -0.00047 1.73508 A6 2.70894 -0.00026 -0.00088 -0.00081 -0.00170 2.70724 A7 1.77046 0.00074 0.01082 0.00386 0.01462 1.78508 A8 1.61739 0.00157 0.00027 0.00070 0.00094 1.61833 A9 1.87757 -0.00048 0.00002 0.00039 0.00041 1.87798 A10 1.83346 -0.00043 0.00815 -0.00777 0.00030 1.83376 A11 1.61745 0.00043 0.00058 -0.00109 -0.00049 1.61697 A12 1.69119 0.00949 -0.00275 0.00641 0.00382 1.69501 A13 2.70480 0.00059 -0.00170 -0.00007 -0.00178 2.70301 A14 1.60012 -0.01081 0.00123 -0.00230 -0.00114 1.59898 A15 1.86698 0.00130 0.00039 -0.00012 0.00026 1.86724 A16 2.38772 -0.00082 0.00009 -0.00064 -0.00055 2.38717 A17 2.02847 -0.00048 -0.00047 0.00078 0.00031 2.02877 A18 1.92835 -0.00153 -0.00070 0.00036 -0.00034 1.92802 A19 1.21822 0.01998 -0.00011 -0.00490 -0.00505 1.21317 A20 1.19091 0.01547 0.00030 -0.00311 -0.00286 1.18805 A21 1.29417 0.01539 0.00076 0.00049 0.00121 1.29538 A22 1.52542 -0.00095 -0.00022 -0.00147 -0.00168 1.52374 A23 2.26025 -0.00476 -0.00023 0.00174 0.00152 2.26177 A24 1.70709 0.00088 0.00827 0.00213 0.01034 1.71743 A25 2.45634 -0.00221 -0.00699 -0.00221 -0.00923 2.44711 A26 1.92822 -0.00150 0.00377 0.00311 0.00678 1.93500 A27 2.13122 -0.00446 -0.00232 -0.00248 -0.00473 2.12649 A28 2.11099 0.00141 -0.00073 -0.00042 -0.00116 2.10983 A29 1.82892 0.00113 -0.00486 0.00514 0.00025 1.82916 A30 1.77814 0.01259 0.00171 -0.01026 -0.00853 1.76961 A31 1.89625 0.00147 0.00005 -0.00019 -0.00013 1.89612 A32 1.88635 0.00848 0.00083 -0.00087 -0.00007 1.88628 A33 1.90951 -0.00159 -0.00216 -0.00023 -0.00234 1.90717 A34 2.19585 -0.01654 0.00239 -0.00128 0.00094 2.19679 A35 1.80440 0.00369 -0.00412 0.00946 0.00532 1.80972 A36 1.77344 0.00717 0.00291 -0.00967 -0.00671 1.76674 A37 1.88227 0.00290 -0.00080 0.00293 0.00218 1.88445 A38 1.90059 0.00537 0.00059 -0.00406 -0.00354 1.89704 A39 1.88893 -0.00154 -0.00146 0.00346 0.00208 1.89101 A40 1.52279 -0.00107 -0.00062 0.00187 0.00123 1.52403 A41 1.25220 0.01227 0.00022 0.00114 0.00131 1.25352 A42 2.26654 -0.00457 -0.00082 -0.00051 -0.00132 2.26522 A43 1.93535 0.00019 0.00156 0.00250 0.00397 1.93932 A44 2.12536 0.00206 -0.00041 -0.00046 -0.00083 2.12453 A45 2.12667 -0.00488 -0.00016 -0.00275 -0.00285 2.12382 A46 1.89540 -0.00055 -0.00206 0.00156 -0.00050 1.89491 A47 1.91292 -0.00047 -0.00083 -0.00205 -0.00281 1.91012 A48 1.93340 0.00173 0.00279 0.00492 0.00760 1.94100 A49 1.87331 0.00035 0.00015 0.00019 0.00031 1.87362 A50 1.91892 -0.00008 -0.00112 -0.00155 -0.00270 1.91623 A51 1.92862 -0.00101 0.00095 -0.00316 -0.00216 1.92647 A52 1.95227 0.00260 0.00224 0.00186 0.00394 1.95622 A53 1.89180 -0.00059 -0.00216 0.00182 -0.00029 1.89150 A54 1.90334 -0.00089 -0.00082 -0.00002 -0.00077 1.90257 A55 1.91727 -0.00044 -0.00095 -0.00100 -0.00198 1.91529 A56 1.92487 -0.00121 0.00126 -0.00291 -0.00158 1.92329 A57 1.87224 0.00045 0.00032 0.00028 0.00057 1.87280 D1 -0.00673 -0.00046 -0.00014 -0.00002 -0.00015 -0.00688 D2 1.83340 0.00364 0.01031 0.00484 0.01512 1.84853 D3 -2.55085 -0.00348 0.00328 0.00530 0.00856 -2.54229 D4 3.12292 -0.00026 -0.00317 0.00054 -0.00261 3.12031 D5 -1.32013 0.00385 0.00728 0.00541 0.01266 -1.30747 D6 0.57881 -0.00328 0.00025 0.00586 0.00610 0.58490 D7 0.02180 0.00039 0.00070 -0.00070 -0.00002 0.02178 D8 -3.11083 0.00025 0.00297 -0.00112 0.00183 -3.10900 D9 -0.01000 0.00036 -0.00044 0.00071 0.00026 -0.00974 D10 1.77813 0.01050 -0.00030 0.00495 0.00474 1.78288 D11 -2.89129 -0.00062 0.00165 0.00182 0.00345 -2.88785 D12 -1.82568 -0.00958 -0.00117 -0.00328 -0.00447 -1.83015 D13 -0.03754 0.00056 -0.00103 0.00096 0.00001 -0.03753 D14 1.57622 -0.01055 0.00092 -0.00217 -0.00128 1.57493 D15 2.89321 0.00128 -0.00214 -0.00162 -0.00376 2.88945 D16 -1.60184 0.01143 -0.00200 0.00261 0.00072 -1.60111 D17 0.01192 0.00031 -0.00004 -0.00052 -0.00057 0.01135 D18 2.49403 0.00445 0.00748 -0.00174 0.00585 2.49988 D19 -1.85454 0.00644 0.00921 -0.00133 0.00788 -1.84667 D20 -1.76018 -0.00153 0.00070 -0.00106 -0.00042 -1.76059 D21 2.56571 0.00227 -0.00321 -0.00473 -0.00790 2.55781 D22 0.31362 0.00412 -0.00176 -0.00368 -0.00543 0.30819 D23 1.94610 -0.00415 0.00395 0.00418 0.00804 1.95414 D24 -0.01120 -0.00035 0.00004 0.00051 0.00056 -0.01064 D25 -2.26329 0.00150 0.00149 0.00156 0.00303 -2.26027 D26 0.02302 -0.00009 0.00087 -0.00113 -0.00026 0.02276 D27 -3.11065 0.00018 -0.00072 -0.00419 -0.00492 -3.11557 D28 -1.86579 -0.00306 -0.00686 0.00472 -0.00212 -1.86791 D29 1.28372 -0.00279 -0.00845 0.00167 -0.00677 1.27695 D30 2.51142 0.00176 -0.00231 -0.00423 -0.00650 2.50492 D31 -0.62225 0.00203 -0.00390 -0.00729 -0.01116 -0.63341 D32 1.82829 -0.00264 -0.00740 0.01053 0.00310 1.83139 D33 -2.52918 -0.00010 -0.00627 0.01129 0.00488 -2.52430 D34 0.20126 -0.00015 -0.00874 0.01262 0.00390 0.20516 D35 -0.01119 -0.00035 0.00004 0.00050 0.00055 -0.01063 D36 -1.98447 0.00141 -0.00182 -0.00125 -0.00297 -1.98744 D37 2.26286 -0.00143 -0.00173 0.00148 -0.00020 2.26265 D38 -2.53407 -0.00194 0.00302 0.00326 0.00624 -2.52783 D39 1.77583 -0.00018 0.00116 0.00151 0.00272 1.77855 D40 -0.26003 -0.00302 0.00125 0.00424 0.00549 -0.25454 D41 1.82410 -0.00137 0.00831 -0.00746 0.00077 1.82487 D42 -0.14918 0.00039 0.00645 -0.00920 -0.00275 -0.15193 D43 -2.18504 -0.00245 0.00654 -0.00647 0.00002 -2.18502 D44 -0.02795 -0.00018 -0.00097 0.00115 0.00019 -0.02776 D45 3.10760 -0.00039 0.00024 0.00347 0.00374 3.11134 D46 -1.89593 0.00180 -0.00860 -0.00690 -0.01556 -1.91149 D47 2.39760 -0.00167 -0.00522 -0.00451 -0.00986 2.38774 D48 -0.24333 0.00314 0.01021 -0.01492 -0.00467 -0.24800 D49 1.92206 -0.00165 0.00661 -0.00189 0.00479 1.92684 D50 -2.40363 0.00030 0.00468 0.00156 0.00642 -2.39722 D51 1.80281 -0.00092 0.00897 0.00839 0.01736 1.82017 D52 -2.40999 0.00277 0.00692 0.00753 0.01446 -2.39553 D53 -3.06659 0.00505 0.00775 0.00587 0.01364 -3.05295 D54 -0.99620 0.00873 0.00569 0.00500 0.01074 -0.98547 D55 -0.41464 -0.00354 0.00908 0.00635 0.01543 -0.39921 D56 1.65575 0.00014 0.00702 0.00548 0.01253 1.66828 D57 0.01088 0.00025 -0.00004 -0.00047 -0.00052 0.01035 D58 1.21984 0.01312 -0.00039 0.00108 0.00066 1.22050 D59 -2.37105 0.00596 0.00180 -0.00113 0.00064 -2.37041 D60 -0.87696 -0.00561 0.00144 -0.00305 -0.00161 -0.87857 D61 0.33201 0.00725 0.00110 -0.00150 -0.00043 0.33158 D62 3.02430 0.00009 0.00329 -0.00371 -0.00044 3.02386 D63 -1.24599 -0.01624 -0.00013 0.00013 0.00002 -1.24597 D64 -0.03702 -0.00338 -0.00047 0.00168 0.00120 -0.03582 D65 2.65527 -0.01053 0.00172 -0.00053 0.00119 2.65645 D66 2.37868 -0.00587 -0.00094 0.00034 -0.00057 2.37811 D67 -2.69554 0.00699 -0.00128 0.00189 0.00062 -2.69492 D68 -0.00324 -0.00017 0.00091 -0.00031 0.00060 -0.00264 D69 2.95907 0.00615 -0.01144 -0.01392 -0.02534 2.93373 D70 0.91757 0.00631 -0.01000 -0.01389 -0.02387 0.89370 D71 -1.21507 0.00676 -0.01249 -0.01179 -0.02428 -1.23935 D72 -1.03194 -0.00601 -0.00536 -0.01407 -0.01945 -1.05139 D73 -3.07344 -0.00584 -0.00392 -0.01404 -0.01798 -3.09142 D74 1.07710 -0.00539 -0.00641 -0.01194 -0.01839 1.05871 D75 1.02998 -0.00027 -0.00602 -0.01492 -0.02095 1.00904 D76 -1.01152 -0.00011 -0.00458 -0.01489 -0.01948 -1.03100 D77 3.13902 0.00034 -0.00707 -0.01279 -0.01989 3.11914 D78 0.29364 -0.00335 -0.01243 0.01875 0.00629 0.29993 D79 -1.09622 -0.00756 -0.01119 0.01710 0.00589 -1.09033 D80 2.49506 -0.00247 -0.01330 0.01862 0.00531 2.50037 D81 -1.83836 0.00189 -0.00741 0.00265 -0.00476 -1.84312 D82 3.05496 -0.00231 -0.00617 0.00100 -0.00516 3.04980 D83 0.36306 0.00277 -0.00828 0.00252 -0.00575 0.35731 D84 2.39882 -0.00077 -0.00561 -0.00089 -0.00652 2.39230 D85 1.00896 -0.00497 -0.00436 -0.00253 -0.00692 1.00203 D86 -1.68294 0.00012 -0.00647 -0.00101 -0.00751 -1.69045 D87 1.40591 -0.00688 0.00912 -0.01553 -0.00642 1.39949 D88 -2.76085 -0.00619 0.00783 -0.01439 -0.00659 -2.76744 D89 -0.72793 -0.00646 0.00659 -0.01307 -0.00650 -0.73443 D90 -0.94269 0.00518 0.00388 -0.00482 -0.00087 -0.94356 D91 1.17373 0.00587 0.00259 -0.00368 -0.00104 1.17269 D92 -3.07654 0.00560 0.00135 -0.00236 -0.00095 -3.07748 D93 -2.98447 -0.00034 0.00529 -0.00800 -0.00267 -2.98714 D94 -0.86804 0.00036 0.00400 -0.00686 -0.00285 -0.87089 D95 1.16487 0.00008 0.00276 -0.00554 -0.00276 1.16212 D96 -0.09276 0.00025 0.00099 0.01087 0.01188 -0.08088 D97 -2.19439 -0.00040 0.00293 0.00804 0.01101 -2.18338 D98 2.02872 0.00005 0.00241 0.01008 0.01247 2.04120 D99 2.00228 0.00061 -0.00058 0.01495 0.01436 2.01665 D100 -0.09935 -0.00004 0.00136 0.01212 0.01350 -0.08585 D101 -2.15942 0.00041 0.00084 0.01416 0.01496 -2.14446 D102 -2.21621 0.00037 -0.00053 0.01228 0.01177 -2.20444 D103 1.96535 -0.00028 0.00141 0.00945 0.01090 1.97625 D104 -0.09472 0.00017 0.00088 0.01149 0.01237 -0.08236 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.047652 0.001800 NO RMS Displacement 0.006728 0.001200 NO Predicted change in Energy=-1.295314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527732 -1.639470 1.140348 2 6 0 -0.010928 -0.350752 0.716821 3 6 0 -0.038951 -0.329951 -0.719224 4 6 0 0.498799 -1.610134 -1.191914 5 8 0 0.807366 -2.378900 -0.042865 6 1 0 -1.789872 -0.612822 1.140699 7 1 0 -1.777259 -0.637842 -1.163088 8 8 0 0.730061 -2.132615 -2.267337 9 8 0 0.792629 -2.199879 2.188397 10 6 0 -0.229013 1.105745 0.812324 11 6 0 -1.483959 0.467234 1.350130 12 6 0 -1.486230 0.465620 -1.306620 13 6 0 -0.243298 1.131790 -0.762235 14 1 0 -1.490621 0.599554 -2.428402 15 1 0 0.292352 1.895260 -1.328275 16 1 0 0.324193 1.856345 1.380227 17 1 0 -1.478189 0.552123 2.473776 18 6 0 -2.691525 1.239710 0.788319 19 1 0 -2.620880 2.306413 1.124967 20 1 0 -3.635948 0.816675 1.215421 21 6 0 -2.724168 1.180438 -0.727491 22 1 0 -2.760313 2.219392 -1.146213 23 1 0 -3.647520 0.649286 -1.073944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459563 0.000000 3 C 2.343923 1.436470 0.000000 4 C 2.332626 2.342890 1.466792 0.000000 5 O 1.423005 2.315191 2.317737 1.416520 0.000000 6 H 2.534816 1.847429 2.570030 3.416684 3.356412 7 H 3.409115 2.595459 1.820310 2.475202 3.311567 8 O 3.449122 3.553772 2.497524 1.217786 2.239399 9 O 1.217635 2.496098 3.555617 3.443928 2.238480 10 C 2.866438 1.475827 2.107840 3.452924 3.734726 11 C 2.920464 1.800000 2.646844 3.835202 3.910381 12 C 3.804616 2.633875 1.752879 2.874414 3.866388 13 C 3.448796 2.107020 1.476582 2.872887 3.734478 14 H 4.671505 3.603471 2.427472 3.220159 4.454517 15 H 4.317849 3.052699 2.330723 3.514115 4.492879 16 H 3.509942 2.328882 3.052779 4.320055 4.493990 17 H 3.256506 2.460677 3.611747 4.692667 4.488668 18 C 4.333269 3.117736 3.431133 4.713926 5.101709 19 H 5.048167 3.746860 4.125265 5.517216 5.921896 20 H 4.834720 3.840866 4.242168 5.364774 5.615872 21 C 4.692073 3.433984 3.080866 4.288414 5.060566 22 H 5.561512 4.199482 3.753302 5.028834 5.923681 23 H 5.251116 4.175131 3.755863 4.723437 5.484437 6 7 8 9 10 6 H 0.000000 7 H 2.303958 0.000000 8 O 4.502726 3.120956 0.000000 9 O 3.207137 4.502970 4.456681 0.000000 10 C 2.344692 3.056045 4.570679 3.723503 0.000000 11 C 1.141912 2.761066 4.974652 3.605417 1.507256 12 C 2.691581 1.150186 3.547640 4.951084 2.545639 13 C 3.009439 2.375987 3.724123 4.569397 1.574840 14 H 3.781256 1.792855 3.524503 5.862158 3.514284 15 H 4.089250 3.275238 4.158990 5.421017 2.340368 16 H 3.259360 4.135882 5.420447 4.162393 1.091765 17 H 1.797592 3.838260 5.878974 3.579326 2.151130 18 C 2.090221 2.858159 5.693580 5.092182 2.466270 19 H 3.035252 3.823026 6.514714 5.752355 2.694508 20 H 2.336031 3.350768 6.315849 5.445968 3.442855 21 C 2.752966 2.095834 5.027837 5.683028 2.932986 22 H 3.767381 3.021665 5.690306 6.578219 3.388739 23 H 3.154112 2.272118 5.322253 6.202865 3.930974 11 12 13 14 15 11 C 0.000000 12 C 2.656752 0.000000 13 C 2.538299 1.511627 0.000000 14 H 3.780854 1.129758 2.148302 0.000000 15 H 3.516873 2.282037 1.090967 2.463357 0.000000 16 H 2.280340 3.525748 2.331774 4.402128 2.708969 17 H 1.126863 3.781395 3.511800 4.902424 4.403911 18 C 1.539664 2.537858 2.899945 3.492744 3.716617 19 H 2.173906 3.254007 3.254868 4.100888 3.830713 20 H 2.184333 3.332449 3.939606 4.234030 4.802632 21 C 2.522555 1.542351 2.481590 2.179946 3.157737 22 H 3.306186 2.173645 2.768697 2.424871 3.075219 23 H 3.254270 2.181524 3.452347 2.547399 4.140016 16 17 18 19 20 16 H 0.000000 17 H 2.478997 0.000000 18 C 3.134510 2.187630 0.000000 19 H 2.990180 2.490494 1.120794 0.000000 20 H 4.097657 2.511846 1.119513 1.804956 0.000000 21 C 3.767204 3.492184 1.517319 2.170273 2.176826 22 H 4.003609 4.186639 2.169544 2.277119 2.882996 23 H 4.822287 4.159538 2.174983 2.938583 2.295505 21 22 23 21 C 0.000000 22 H 1.120741 0.000000 23 H 1.120148 1.804880 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 -1.619865 1.168907 -0.077931 2 6 0 -0.303508 0.726734 0.371523 3 6 0 -0.293396 -0.709695 0.375182 4 6 0 -1.617725 -1.163667 -0.062473 5 8 0 -2.379570 -0.003860 -0.347023 6 1 0 0.680871 1.122668 -1.140835 7 1 0 0.615243 -1.180331 -1.130277 8 8 0 -2.180757 -2.231103 -0.225495 9 8 0 -2.198086 2.225433 -0.256954 10 6 0 0.935957 0.807621 1.168550 11 6 0 1.293662 1.329081 -0.199642 12 6 0 1.249536 -1.327247 -0.182112 13 6 0 0.938624 -0.767108 1.187046 14 1 0 1.334275 -2.449919 -0.088418 15 1 0 1.149045 -1.329802 2.097710 16 1 0 1.144079 1.379069 2.075238 17 1 0 1.372396 2.451996 -0.147851 18 6 0 2.661461 0.741304 -0.592338 19 1 0 3.421630 1.071067 0.162368 20 1 0 2.974204 1.155669 -1.584206 21 6 0 2.613149 -0.774351 -0.644402 22 1 0 3.410331 -1.201415 0.017548 23 1 0 2.817850 -1.132246 -1.685912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3808976 0.7788368 0.5742110 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 468.4356577622 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) = 0.156613199660 A.U. after 13 cycles Convg = 0.4870D-08 -V/T = 1.0033 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 -0.000135029 0.000181651 0.000179022 2 6 0.097050199 -0.053223552 -0.042104608 3 6 0.098924781 -0.053845645 0.038786900 4 6 -0.000322609 0.000161521 0.000023546 5 8 -0.000184205 0.000200940 0.000051528 6 1 -0.001185706 -0.001264218 0.000675177 7 1 -0.000878880 0.001006730 0.000899555 8 8 0.000022514 0.000012366 -0.000315502 9 8 -0.000125947 -0.000106151 0.000327895 10 6 -0.001489044 -0.000958469 0.000297120 11 6 -0.094461470 0.054779633 0.041321906 12 6 -0.095669834 0.052772515 -0.040308799 13 6 -0.001294023 0.000035405 -0.000221365 14 1 0.000101908 -0.000049418 0.000445162 15 1 0.000068618 0.000259556 0.000063614 16 1 0.000248763 -0.000161972 0.000182301 17 1 -0.000068704 0.000321178 -0.000236766 18 6 0.000011290 0.000034659 -0.000479102 19 1 -0.000182174 -0.000025648 0.000136275 20 1 -0.000146150 -0.000258338 -0.000160547 21 6 -0.000146140 0.000099346 0.000362740 22 1 0.000016440 0.000008743 0.000050130 23 1 -0.000154599 0.000019169 0.000023818 ------------------------------------------------------------------- Cartesian Forces: Max 0.098924781 RMS 0.028340731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058346349 RMS 0.008248710 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.64D-04 DEPred=-1.30D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D+00 3.0060D-01 Trust test= 1.27D+00 RLast= 1.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00488 0.00675 0.00936 0.01034 0.01306 Eigenvalues --- 0.01404 0.02137 0.02506 0.02843 0.03192 Eigenvalues --- 0.03505 0.03754 0.04332 0.05074 0.05113 Eigenvalues --- 0.05267 0.05615 0.05810 0.06216 0.06483 Eigenvalues --- 0.06593 0.07429 0.07943 0.08307 0.08356 Eigenvalues --- 0.08991 0.09247 0.10449 0.11663 0.12774 Eigenvalues --- 0.13665 0.15005 0.15657 0.17445 0.22172 Eigenvalues --- 0.22570 0.24120 0.24962 0.25330 0.27419 Eigenvalues --- 0.29959 0.30668 0.30776 0.30951 0.30963 Eigenvalues --- 0.31016 0.31035 0.31532 0.33551 0.33672 Eigenvalues --- 0.33891 0.34482 0.37396 0.37883 0.42801 Eigenvalues --- 0.43100 0.46145 0.54989 0.70934 0.96958 Eigenvalues --- 1.036011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.32235573D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61036 -0.51718 -0.14079 -0.00417 0.05178 Iteration 1 RMS(Cart)= 0.00614951 RMS(Int)= 0.00004715 Iteration 2 RMS(Cart)= 0.00003898 RMS(Int)= 0.00002394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002394 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75817 0.00053 0.00003 -0.00085 -0.00081 2.75736 R2 2.68909 -0.00200 0.00003 -0.00012 -0.00010 2.68898 R3 2.30100 0.00030 0.00006 0.00004 0.00010 2.30109 R4 2.71453 -0.00397 0.00144 -0.00151 -0.00001 2.71452 R5 3.49113 0.01731 0.00822 0.00919 0.01740 3.50853 R6 2.78891 0.01863 -0.00079 -0.00075 -0.00159 2.78732 R7 3.40151 0.05835 0.00000 0.00000 0.00000 3.40151 R8 2.77184 0.00045 -0.00010 -0.00127 -0.00136 2.77047 R9 3.43989 0.02204 0.00481 0.00778 0.01254 3.45242 R10 3.31246 0.05237 0.00000 0.00000 0.00001 3.31247 R11 2.79034 0.02079 -0.00232 0.00277 0.00044 2.79077 R12 2.67683 -0.00192 -0.00034 0.00002 -0.00033 2.67651 R13 2.30128 0.00028 0.00008 -0.00006 0.00003 2.30131 R14 4.43083 0.00157 0.00346 0.00455 0.00798 4.43880 R15 2.15790 0.00772 -0.00049 0.00033 -0.00013 2.15777 R16 2.17354 0.00730 0.00102 -0.00269 -0.00167 2.17187 R17 2.84830 0.02137 -0.00073 -0.00359 -0.00432 2.84399 R18 2.97602 0.00335 0.00115 0.00146 0.00262 2.97864 R19 2.06314 0.00011 -0.00037 0.00053 0.00016 2.06330 R20 2.12946 -0.00021 0.00013 -0.00045 -0.00032 2.12914 R21 2.90954 0.00093 0.00015 0.00191 0.00203 2.91157 R22 2.85656 0.02158 -0.00051 -0.00136 -0.00186 2.85470 R23 2.13493 -0.00045 -0.00056 -0.00164 -0.00220 2.13273 R24 2.91462 0.00212 0.00005 0.00147 0.00151 2.91613 R25 2.06163 0.00018 -0.00038 0.00052 0.00013 2.06176 R26 2.11799 0.00001 -0.00023 0.00057 0.00033 2.11833 R27 2.11557 0.00016 -0.00014 0.00063 0.00049 2.11607 R28 2.86732 0.00310 0.00015 -0.00083 -0.00073 2.86659 R29 2.11789 -0.00001 -0.00021 0.00028 0.00007 2.11796 R30 2.11677 0.00011 -0.00014 0.00035 0.00021 2.11699 A1 1.86507 0.00114 0.00054 -0.00081 -0.00025 1.86482 A2 2.39856 -0.00071 -0.00038 0.00050 0.00011 2.39867 A3 2.01948 -0.00043 -0.00017 0.00037 0.00019 2.01967 A4 1.88607 -0.00032 -0.00084 0.00074 -0.00012 1.88595 A5 1.73508 0.00880 0.00118 -0.00551 -0.00434 1.73074 A6 2.70724 -0.00051 -0.00059 0.00093 0.00032 2.70756 A7 1.78508 0.00041 0.00384 0.00531 0.00914 1.79421 A8 1.61833 0.00147 0.00046 0.00093 0.00140 1.61973 A9 1.87798 -0.00045 0.00022 0.00017 0.00039 1.87837 A10 1.83376 -0.00050 -0.00388 -0.00715 -0.01100 1.82277 A11 1.61697 0.00049 -0.00051 0.00010 -0.00043 1.61654 A12 1.69501 0.00948 0.00369 0.00141 0.00506 1.70008 A13 2.70301 0.00051 -0.00034 0.00282 0.00248 2.70549 A14 1.59898 -0.01077 -0.00121 -0.00355 -0.00478 1.59420 A15 1.86724 0.00124 0.00005 -0.00031 -0.00026 1.86698 A16 2.38717 -0.00079 -0.00040 0.00007 -0.00034 2.38683 A17 2.02877 -0.00045 0.00036 0.00023 0.00059 2.02936 A18 1.92802 -0.00162 0.00003 0.00021 0.00024 1.92825 A19 1.21317 0.02039 -0.00312 -0.00358 -0.00672 1.20644 A20 1.18805 0.01572 -0.00196 -0.00258 -0.00453 1.18351 A21 1.29538 0.01521 0.00041 0.00121 0.00160 1.29698 A22 1.52374 -0.00070 -0.00093 0.00029 -0.00063 1.52311 A23 2.26177 -0.00493 0.00113 -0.00098 0.00015 2.26192 A24 1.71743 0.00076 0.00240 0.00439 0.00682 1.72425 A25 2.44711 -0.00204 -0.00231 -0.00294 -0.00523 2.44187 A26 1.93500 -0.00184 0.00241 0.00016 0.00261 1.93761 A27 2.12649 -0.00414 -0.00185 0.00119 -0.00069 2.12580 A28 2.10983 0.00141 -0.00040 -0.00136 -0.00176 2.10807 A29 1.82916 0.00107 0.00248 -0.00556 -0.00315 1.82601 A30 1.76961 0.01335 -0.00618 0.00149 -0.00467 1.76494 A31 1.89612 0.00133 -0.00004 -0.00184 -0.00190 1.89423 A32 1.88628 0.00890 -0.00036 0.00160 0.00120 1.88748 A33 1.90717 -0.00185 -0.00041 -0.00313 -0.00356 1.90362 A34 2.19679 -0.01650 -0.00064 0.00343 0.00269 2.19948 A35 1.80972 0.00362 0.00532 0.00153 0.00687 1.81659 A36 1.76674 0.00727 -0.00558 -0.00366 -0.00931 1.75742 A37 1.88445 0.00279 0.00176 0.00056 0.00229 1.88674 A38 1.89704 0.00569 -0.00244 -0.00199 -0.00440 1.89264 A39 1.89101 -0.00188 0.00201 -0.00031 0.00170 1.89271 A40 1.52403 -0.00127 0.00098 -0.00132 -0.00033 1.52370 A41 1.25352 0.01203 0.00072 -0.00032 0.00038 1.25390 A42 2.26522 -0.00443 -0.00038 0.00078 0.00040 2.26561 A43 1.93932 -0.00009 0.00167 -0.00298 -0.00131 1.93801 A44 2.12453 0.00213 -0.00032 -0.00013 -0.00047 2.12407 A45 2.12382 -0.00460 -0.00163 0.00300 0.00138 2.12521 A46 1.89491 -0.00043 0.00052 -0.00045 0.00008 1.89498 A47 1.91012 -0.00020 -0.00145 -0.00006 -0.00150 1.90862 A48 1.94100 0.00114 0.00327 -0.00049 0.00276 1.94375 A49 1.87362 0.00019 0.00006 0.00068 0.00073 1.87435 A50 1.91623 0.00028 -0.00094 0.00045 -0.00048 1.91575 A51 1.92647 -0.00100 -0.00155 -0.00009 -0.00164 1.92483 A52 1.95622 0.00241 0.00125 -0.00215 -0.00090 1.95532 A53 1.89150 -0.00060 0.00069 -0.00042 0.00030 1.89180 A54 1.90257 -0.00078 -0.00021 0.00060 0.00036 1.90293 A55 1.91529 -0.00025 -0.00059 0.00040 -0.00018 1.91511 A56 1.92329 -0.00123 -0.00131 0.00092 -0.00038 1.92292 A57 1.87280 0.00037 0.00015 0.00075 0.00089 1.87370 D1 -0.00688 -0.00045 -0.00023 -0.00080 -0.00103 -0.00791 D2 1.84853 0.00332 0.00416 0.00303 0.00717 1.85570 D3 -2.54229 -0.00364 0.00353 -0.01143 -0.00789 -2.55017 D4 3.12031 -0.00009 -0.00010 0.00508 0.00499 3.12530 D5 -1.30747 0.00368 0.00430 0.00891 0.01319 -1.29428 D6 0.58490 -0.00328 0.00367 -0.00555 -0.00187 0.58304 D7 0.02178 0.00032 0.00009 0.00071 0.00079 0.02257 D8 -3.10900 0.00006 -0.00002 -0.00371 -0.00373 -3.11272 D9 -0.00974 0.00040 0.00029 0.00059 0.00088 -0.00886 D10 1.78288 0.01052 0.00293 -0.00054 0.00237 1.78525 D11 -2.88785 -0.00055 0.00129 -0.00461 -0.00332 -2.89116 D12 -1.83015 -0.00931 -0.00221 0.00432 0.00209 -1.82806 D13 -0.03753 0.00082 0.00042 0.00319 0.00358 -0.03395 D14 1.57493 -0.01025 -0.00121 -0.00088 -0.00211 1.57282 D15 2.88945 0.00124 -0.00136 0.00487 0.00349 2.89294 D16 -1.60111 0.01137 0.00127 0.00373 0.00497 -1.59614 D17 0.01135 0.00030 -0.00036 -0.00034 -0.00071 0.01064 D18 2.49988 0.00451 0.00000 0.00570 0.00561 2.50549 D19 -1.84667 0.00689 0.00035 0.00623 0.00656 -1.84011 D20 -1.76059 -0.00176 -0.00057 0.01020 0.00967 -1.75092 D21 2.55781 0.00251 -0.00334 0.01034 0.00699 2.56480 D22 0.30819 0.00420 -0.00252 0.01258 0.01006 0.31825 D23 1.95414 -0.00462 0.00313 0.00018 0.00336 1.95750 D24 -0.01064 -0.00034 0.00036 0.00031 0.00067 -0.00997 D25 -2.26027 0.00134 0.00118 0.00255 0.00374 -2.25652 D26 0.02276 -0.00017 -0.00024 -0.00017 -0.00041 0.02235 D27 -3.11557 0.00025 -0.00332 0.00498 0.00166 -3.11392 D28 -1.86791 -0.00308 0.00250 0.00694 0.00943 -1.85847 D29 1.27695 -0.00267 -0.00058 0.01209 0.01150 1.28844 D30 2.50492 0.00173 -0.00257 0.01013 0.00757 2.51249 D31 -0.63341 0.00214 -0.00565 0.01528 0.00963 -0.62378 D32 1.83139 -0.00275 0.00572 0.00516 0.01090 1.84229 D33 -2.52430 -0.00018 0.00622 0.00415 0.01040 -2.51390 D34 0.20516 -0.00031 0.00676 0.00633 0.01306 0.21821 D35 -0.01063 -0.00034 0.00035 0.00032 0.00068 -0.00995 D36 -1.98744 0.00159 -0.00093 0.00296 0.00203 -1.98541 D37 2.26265 -0.00143 0.00067 -0.00075 -0.00009 2.26257 D38 -2.52783 -0.00198 0.00245 -0.00929 -0.00683 -2.53466 D39 1.77855 -0.00006 0.00117 -0.00665 -0.00548 1.77307 D40 -0.25454 -0.00308 0.00276 -0.01036 -0.00760 -0.26214 D41 1.82487 -0.00142 -0.00363 -0.00703 -0.01061 1.81426 D42 -0.15193 0.00051 -0.00492 -0.00440 -0.00926 -0.16119 D43 -2.18502 -0.00251 -0.00332 -0.00810 -0.01138 -2.19640 D44 -0.02776 -0.00008 0.00010 -0.00035 -0.00025 -0.02801 D45 3.11134 -0.00040 0.00245 -0.00428 -0.00183 3.10951 D46 -1.91149 0.00243 -0.00547 -0.00372 -0.00918 -1.92067 D47 2.38774 -0.00095 -0.00353 0.00100 -0.00254 2.38520 D48 -0.24800 0.00335 -0.00797 -0.00873 -0.01668 -0.26468 D49 1.92684 -0.00188 -0.00035 -0.00357 -0.00386 1.92299 D50 -2.39722 -0.00026 0.00162 -0.00468 -0.00312 -2.40034 D51 1.82017 -0.00134 0.00635 0.00345 0.00981 1.82997 D52 -2.39553 0.00218 0.00562 -0.00041 0.00520 -2.39033 D53 -3.05295 0.00508 0.00464 0.00424 0.00888 -3.04407 D54 -0.98547 0.00860 0.00391 0.00039 0.00427 -0.98120 D55 -0.39921 -0.00363 0.00500 0.00379 0.00880 -0.39041 D56 1.66828 -0.00011 0.00427 -0.00007 0.00419 1.67247 D57 0.01035 0.00024 -0.00033 -0.00032 -0.00066 0.00969 D58 1.22050 0.01283 0.00054 -0.00064 -0.00012 1.22038 D59 -2.37041 0.00589 -0.00048 -0.00015 -0.00063 -2.37104 D60 -0.87857 -0.00527 -0.00173 -0.00168 -0.00340 -0.88196 D61 0.33158 0.00732 -0.00086 -0.00201 -0.00286 0.32872 D62 3.02386 0.00038 -0.00187 -0.00151 -0.00337 3.02049 D63 -1.24597 -0.01628 0.00002 -0.00172 -0.00167 -1.24765 D64 -0.03582 -0.00370 0.00089 -0.00205 -0.00114 -0.03696 D65 2.65645 -0.01063 -0.00012 -0.00155 -0.00165 2.65481 D66 2.37811 -0.00589 0.00016 -0.00209 -0.00192 2.37619 D67 -2.69492 0.00669 0.00103 -0.00241 -0.00139 -2.69631 D68 -0.00264 -0.00025 0.00002 -0.00192 -0.00190 -0.00454 D69 2.93373 0.00627 -0.01027 -0.01382 -0.02410 2.90963 D70 0.89370 0.00641 -0.00983 -0.01434 -0.02418 0.86952 D71 -1.23935 0.00705 -0.00904 -0.01386 -0.02292 -1.26227 D72 -1.05139 -0.00589 -0.00962 -0.00418 -0.01377 -1.06516 D73 -3.09142 -0.00576 -0.00918 -0.00470 -0.01385 -3.10528 D74 1.05871 -0.00511 -0.00839 -0.00422 -0.01259 1.04612 D75 1.00904 -0.00025 -0.01011 -0.00721 -0.01732 0.99171 D76 -1.03100 -0.00012 -0.00967 -0.00773 -0.01741 -1.04841 D77 3.11914 0.00053 -0.00888 -0.00725 -0.01615 3.10299 D78 0.29993 -0.00368 0.01008 0.01076 0.02090 0.32083 D79 -1.09033 -0.00771 0.00931 0.01121 0.02057 -1.06976 D80 2.50037 -0.00277 0.00994 0.01165 0.02163 2.52199 D81 -1.84312 0.00196 0.00078 0.00494 0.00574 -1.83738 D82 3.04980 -0.00207 0.00001 0.00539 0.00542 3.05521 D83 0.35731 0.00286 0.00063 0.00583 0.00647 0.36378 D84 2.39230 -0.00041 -0.00124 0.00608 0.00486 2.39715 D85 1.00203 -0.00444 -0.00200 0.00652 0.00453 1.00656 D86 -1.69045 0.00049 -0.00138 0.00696 0.00559 -1.68487 D87 1.39949 -0.00689 -0.00863 -0.00973 -0.01830 1.38119 D88 -2.76744 -0.00607 -0.00808 -0.01087 -0.01890 -2.78634 D89 -0.73443 -0.00639 -0.00764 -0.00989 -0.01748 -0.75191 D90 -0.94356 0.00491 -0.00256 -0.01026 -0.01284 -0.95640 D91 1.17269 0.00573 -0.00201 -0.01140 -0.01344 1.15925 D92 -3.07748 0.00541 -0.00157 -0.01042 -0.01201 -3.08950 D93 -2.98714 -0.00047 -0.00442 -0.00967 -0.01409 -3.00123 D94 -0.87089 0.00034 -0.00387 -0.01081 -0.01469 -0.88558 D95 1.16212 0.00003 -0.00343 -0.00983 -0.01326 1.14886 D96 -0.08088 0.00021 0.00702 0.00872 0.01577 -0.06512 D97 -2.18338 -0.00044 0.00570 0.01038 0.01610 -2.16728 D98 2.04120 0.00000 0.00666 0.00866 0.01535 2.05654 D99 2.01665 0.00060 0.00917 0.00814 0.01731 2.03396 D100 -0.08585 -0.00005 0.00785 0.00980 0.01765 -0.06820 D101 -2.14446 0.00039 0.00881 0.00809 0.01690 -2.12756 D102 -2.20444 0.00039 0.00773 0.00919 0.01692 -2.18751 D103 1.97625 -0.00026 0.00641 0.01084 0.01726 1.99351 D104 -0.08236 0.00018 0.00737 0.00913 0.01650 -0.06585 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.033165 0.001800 NO RMS Displacement 0.006153 0.001200 NO Predicted change in Energy=-7.414553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528203 -1.638228 1.138701 2 6 0 -0.008963 -0.349687 0.714221 3 6 0 -0.035951 -0.329829 -0.721851 4 6 0 0.499608 -1.610454 -1.193588 5 8 0 0.806592 -2.378781 -0.044036 6 1 0 -1.793021 -0.613187 1.155582 7 1 0 -1.785940 -0.634771 -1.148784 8 8 0 0.731710 -2.132829 -2.268898 9 8 0 0.788194 -2.199941 2.187340 10 6 0 -0.229541 1.105521 0.810662 11 6 0 -1.480763 0.467539 1.351369 12 6 0 -1.485395 0.463133 -1.307454 13 6 0 -0.243939 1.131620 -0.765284 14 1 0 -1.490657 0.589979 -2.428885 15 1 0 0.290027 1.896678 -1.330907 16 1 0 0.323890 1.857290 1.376959 17 1 0 -1.475025 0.563030 2.473992 18 6 0 -2.692464 1.233913 0.787171 19 1 0 -2.632672 2.299254 1.130750 20 1 0 -3.634989 0.799125 1.207291 21 6 0 -2.720622 1.184636 -0.728702 22 1 0 -2.746799 2.226626 -1.140669 23 1 0 -3.647024 0.662584 -1.081158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459133 0.000000 3 C 2.343466 1.436463 0.000000 4 C 2.332630 2.342630 1.466070 0.000000 5 O 1.422949 2.314585 2.316790 1.416346 0.000000 6 H 2.537533 1.856636 2.586957 3.430640 3.363687 7 H 3.405110 2.590311 1.826944 2.485498 3.314100 8 O 3.449316 3.553476 2.496691 1.217801 2.239668 9 O 1.217686 2.495792 3.555268 3.444046 2.238607 10 C 2.865301 1.474987 2.108627 3.453289 3.734226 11 C 2.918120 1.800003 2.649815 3.836239 3.909051 12 C 3.801838 2.632052 1.752885 2.872798 3.863406 13 C 3.448684 2.106756 1.476813 2.873200 3.734532 14 H 4.665659 3.599654 2.424083 3.213880 4.447291 15 H 4.318709 3.052556 2.331211 3.516071 4.494711 16 H 3.509581 2.328253 3.052537 4.320167 4.494054 17 H 3.262125 2.465600 3.616842 4.698335 4.494495 18 C 4.329603 3.116776 3.432127 4.712023 5.097632 19 H 5.049253 3.751564 4.133663 5.522639 5.923906 20 H 4.824682 3.835486 4.236649 5.353988 5.602904 21 C 4.691548 3.433551 3.082387 4.289351 5.060429 22 H 5.555022 4.192106 3.749609 5.026445 5.919372 23 H 5.258709 4.181335 3.762157 4.730106 5.491831 6 7 8 9 10 6 H 0.000000 7 H 2.304479 0.000000 8 O 4.517814 3.136462 0.000000 9 O 3.200779 4.495070 4.457102 0.000000 10 C 2.348914 3.048020 4.571063 3.722514 0.000000 11 C 1.141843 2.749361 4.976272 3.600341 1.504972 12 C 2.705485 1.149303 3.546682 4.947197 2.544848 13 C 3.022207 2.375916 3.724161 4.569747 1.576229 14 H 3.793078 1.796069 3.518266 5.855455 3.514380 15 H 4.101358 3.278879 4.160750 5.422962 2.341409 16 H 3.260917 4.128091 5.420299 4.163343 1.091849 17 H 1.795219 3.828303 5.884925 3.583062 2.147602 18 C 2.087223 2.839311 5.692054 5.085942 2.466379 19 H 3.031162 3.810739 6.520739 5.749909 2.702312 20 H 2.321668 3.320561 6.304625 5.433179 3.442131 21 C 2.764623 2.088143 5.029550 5.680709 2.929400 22 H 3.774520 3.018428 5.690147 6.570108 3.376560 23 H 3.172999 2.269655 5.329012 6.208726 3.931204 11 12 13 14 15 11 C 0.000000 12 C 2.658831 0.000000 13 C 2.539873 1.510641 0.000000 14 H 3.782249 1.128595 2.148312 0.000000 15 H 3.517490 2.282044 1.091037 2.466547 0.000000 16 H 2.277902 3.524665 2.332002 4.402625 2.708363 17 H 1.126692 3.782780 3.511663 4.902976 4.401282 18 C 1.540736 2.537434 2.901010 3.493138 3.717629 19 H 2.175028 3.260739 3.265633 4.110574 3.842394 20 H 2.184353 3.325295 3.937108 4.226545 4.801335 21 C 2.525505 1.543148 2.477520 2.181068 3.151771 22 H 3.302649 2.174595 2.757582 2.432284 3.060616 23 H 3.263114 2.182574 3.449747 2.543926 4.133489 16 17 18 19 20 16 H 0.000000 17 H 2.472790 0.000000 18 C 3.136055 2.185773 0.000000 19 H 2.999535 2.481717 1.120970 0.000000 20 H 4.101369 2.515097 1.119774 1.805792 0.000000 21 C 3.762356 3.492156 1.516935 2.169716 2.175489 22 H 3.987981 4.177408 2.169101 2.275444 2.887829 23 H 4.820562 4.167322 2.174455 2.932598 2.292550 21 22 23 21 C 0.000000 22 H 1.120779 0.000000 23 H 1.120260 1.805595 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 -1.617925 1.169845 -0.075158 2 6 0 -0.303002 0.725034 0.374500 3 6 0 -0.295528 -0.711408 0.376495 4 6 0 -1.619203 -1.162755 -0.063426 5 8 0 -2.378711 -0.001456 -0.347268 6 1 0 0.684043 1.139434 -1.142442 7 1 0 0.622638 -1.164219 -1.136666 8 8 0 -2.183665 -2.229371 -0.226990 9 8 0 -2.192993 2.227618 -0.257287 10 6 0 0.937376 0.804746 1.168663 11 6 0 1.293266 1.330581 -0.195808 12 6 0 1.246262 -1.327813 -0.185231 13 6 0 0.938770 -0.771396 1.185128 14 1 0 1.325300 -2.450276 -0.098306 15 1 0 1.151185 -1.335047 2.094820 16 1 0 1.146866 1.373254 2.076984 17 1 0 1.380951 2.452243 -0.135633 18 6 0 2.658584 0.739716 -0.596625 19 1 0 3.425440 1.074628 0.149257 20 1 0 2.961295 1.148218 -1.594314 21 6 0 2.613493 -0.775910 -0.640629 22 1 0 3.406251 -1.197612 0.030078 23 1 0 2.826429 -1.138798 -1.678875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3803909 0.7793853 0.5744403 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 468.4570383466 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) = 0.156517930645 A.U. after 12 cycles Convg = 0.8956D-08 -V/T = 1.0033 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 -0.000496171 -0.000278742 0.000387630 2 6 0.096964673 -0.053354628 -0.042042689 3 6 0.097991298 -0.052830286 0.039078690 4 6 -0.000132697 0.000040932 -0.000328047 5 8 0.000071108 -0.000151198 0.000106344 6 1 0.000023598 -0.001413765 0.000154155 7 1 -0.000164106 0.000333270 0.000508930 8 8 0.000001168 -0.000106366 -0.000271003 9 8 0.000058738 -0.000035978 0.000238030 10 6 -0.000267872 -0.000216997 -0.000814196 11 6 -0.096542333 0.054800745 0.041523765 12 6 -0.096745163 0.052873526 -0.039226196 13 6 -0.000531478 -0.000034159 0.000431813 14 1 0.000060600 -0.000146255 -0.000011356 15 1 0.000006355 0.000174371 0.000076522 16 1 0.000305696 -0.000119237 0.000179988 17 1 0.000052839 0.000149782 0.000146897 18 6 -0.000012565 0.000202957 -0.000196249 19 1 -0.000175660 -0.000187629 0.000128286 20 1 -0.000055539 -0.000090203 -0.000065555 21 6 -0.000315604 0.000351475 0.000054762 22 1 -0.000022940 -0.000076698 -0.000024904 23 1 -0.000073947 0.000115085 -0.000035614 ------------------------------------------------------------------- Cartesian Forces: Max 0.097991298 RMS 0.028407940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058788706 RMS 0.008294144 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -9.53D-05 DEPred=-7.41D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D+00 3.4430D-01 Trust test= 1.28D+00 RLast= 1.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00392 0.00644 0.00928 0.00985 0.01272 Eigenvalues --- 0.01344 0.01995 0.02507 0.02835 0.03193 Eigenvalues --- 0.03502 0.03770 0.04410 0.05081 0.05128 Eigenvalues --- 0.05304 0.05622 0.05833 0.06208 0.06514 Eigenvalues --- 0.06740 0.07419 0.08022 0.08256 0.08364 Eigenvalues --- 0.09047 0.09283 0.10707 0.11903 0.12845 Eigenvalues --- 0.13768 0.15041 0.15683 0.17502 0.22257 Eigenvalues --- 0.22512 0.24355 0.24988 0.25337 0.27764 Eigenvalues --- 0.29996 0.30703 0.30761 0.30937 0.30964 Eigenvalues --- 0.31018 0.31036 0.31486 0.33545 0.33685 Eigenvalues --- 0.33894 0.34600 0.37569 0.38314 0.42907 Eigenvalues --- 0.43877 0.46097 0.54854 0.70436 0.96959 Eigenvalues --- 1.034521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.25084381D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56909 -0.62358 0.08778 -0.04468 0.01139 Iteration 1 RMS(Cart)= 0.00544380 RMS(Int)= 0.00004776 Iteration 2 RMS(Cart)= 0.00003118 RMS(Int)= 0.00003482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003482 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000729 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000790 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75736 0.00098 -0.00047 0.00131 0.00084 2.75820 R2 2.68898 -0.00178 -0.00002 0.00081 0.00079 2.68978 R3 2.30109 0.00023 0.00010 0.00008 0.00017 2.30126 R4 2.71452 -0.00426 0.00007 0.00011 0.00022 2.71474 R5 3.50853 0.01673 0.00917 -0.00169 0.00748 3.51601 R6 2.78732 0.01880 -0.00071 -0.00108 -0.00178 2.78554 R7 3.40151 0.05879 0.00000 0.00000 0.00000 3.40151 R8 2.77047 0.00099 -0.00080 0.00140 0.00061 2.77108 R9 3.45242 0.02200 0.00687 0.00072 0.00770 3.46013 R10 3.31247 0.05251 0.00001 0.00000 -0.00001 3.31246 R11 2.79077 0.02085 0.00055 -0.00136 -0.00078 2.78999 R12 2.67651 -0.00162 -0.00006 0.00113 0.00106 2.67756 R13 2.30131 0.00029 0.00006 0.00017 0.00023 2.30154 R14 4.43880 0.00168 0.00384 0.00168 0.00548 4.44429 R15 2.15777 0.00745 0.00018 0.00249 0.00270 2.16048 R16 2.17187 0.00730 -0.00085 0.00046 -0.00033 2.17154 R17 2.84399 0.02226 -0.00195 0.00048 -0.00145 2.84254 R18 2.97864 0.00276 0.00124 -0.00077 0.00043 2.97907 R19 2.06330 0.00017 0.00007 0.00033 0.00040 2.06370 R20 2.12914 0.00016 -0.00045 0.00103 0.00058 2.12972 R21 2.91157 0.00089 0.00136 0.00046 0.00184 2.91341 R22 2.85470 0.02194 -0.00087 -0.00004 -0.00085 2.85384 R23 2.13273 -0.00001 -0.00142 0.00052 -0.00090 2.13183 R24 2.91613 0.00230 0.00106 0.00102 0.00207 2.91819 R25 2.06176 0.00009 0.00011 -0.00027 -0.00016 2.06161 R26 2.11833 -0.00015 0.00007 -0.00077 -0.00071 2.11762 R27 2.11607 0.00006 0.00024 -0.00017 0.00007 2.11613 R28 2.86659 0.00335 -0.00058 0.00029 -0.00028 2.86631 R29 2.11796 -0.00006 -0.00005 -0.00037 -0.00042 2.11754 R30 2.11699 0.00002 0.00008 -0.00023 -0.00014 2.11684 A1 1.86482 0.00115 -0.00028 -0.00032 -0.00060 1.86423 A2 2.39867 -0.00066 0.00011 0.00009 0.00019 2.39885 A3 2.01967 -0.00049 0.00021 0.00019 0.00038 2.02005 A4 1.88595 -0.00023 0.00005 0.00037 0.00041 1.88636 A5 1.73074 0.00861 -0.00137 -0.00566 -0.00700 1.72374 A6 2.70756 -0.00053 0.00038 0.00187 0.00223 2.70979 A7 1.79421 0.00027 0.00175 0.00263 0.00438 1.79860 A8 1.61973 0.00138 0.00071 -0.00046 0.00025 1.61998 A9 1.87837 -0.00044 0.00019 -0.00002 0.00017 1.87853 A10 1.82277 -0.00041 -0.00850 -0.00332 -0.01180 1.81097 A11 1.61654 0.00046 -0.00028 0.00019 -0.00011 1.61643 A12 1.70008 0.00929 0.00361 -0.00063 0.00305 1.70313 A13 2.70549 0.00050 0.00170 0.00121 0.00290 2.70839 A14 1.59420 -0.01058 -0.00289 -0.00022 -0.00324 1.59096 A15 1.86698 0.00124 -0.00021 -0.00022 -0.00043 1.86655 A16 2.38683 -0.00067 -0.00015 0.00030 0.00014 2.38697 A17 2.02936 -0.00058 0.00035 -0.00004 0.00030 2.02966 A18 1.92825 -0.00172 0.00025 0.00020 0.00045 1.92870 A19 1.20644 0.02084 -0.00358 0.00036 -0.00324 1.20320 A20 1.18351 0.01580 -0.00249 -0.00030 -0.00288 1.18063 A21 1.29698 0.01514 0.00072 0.00018 0.00087 1.29784 A22 1.52311 -0.00065 -0.00024 0.00035 0.00012 1.52322 A23 2.26192 -0.00498 0.00019 -0.00183 -0.00163 2.26030 A24 1.72425 0.00064 0.00136 0.00132 0.00267 1.72692 A25 2.44187 -0.00193 -0.00089 -0.00069 -0.00159 2.44029 A26 1.93761 -0.00198 0.00029 -0.00006 0.00020 1.93781 A27 2.12580 -0.00404 0.00022 0.00092 0.00116 2.12696 A28 2.10807 0.00145 -0.00071 -0.00010 -0.00081 2.10726 A29 1.82601 0.00121 -0.00093 -0.00157 -0.00250 1.82352 A30 1.76494 0.01389 -0.00257 0.00113 -0.00147 1.76347 A31 1.89423 0.00143 -0.00080 -0.00040 -0.00120 1.89303 A32 1.88748 0.00899 0.00030 0.00219 0.00251 1.88999 A33 1.90362 -0.00188 -0.00146 -0.00059 -0.00204 1.90158 A34 2.19948 -0.01662 0.00096 -0.00103 -0.00032 2.19916 A35 1.81659 0.00358 0.00448 0.00023 0.00476 1.82136 A36 1.75742 0.00747 -0.00545 -0.00017 -0.00558 1.75184 A37 1.88674 0.00284 0.00160 0.00095 0.00257 1.88932 A38 1.89264 0.00575 -0.00273 -0.00010 -0.00285 1.88979 A39 1.89271 -0.00199 0.00117 0.00018 0.00138 1.89409 A40 1.52370 -0.00120 -0.00019 -0.00006 -0.00022 1.52348 A41 1.25390 0.01199 0.00009 0.00038 0.00042 1.25431 A42 2.26561 -0.00439 0.00049 -0.00011 0.00038 2.26599 A43 1.93801 0.00003 -0.00147 -0.00035 -0.00187 1.93614 A44 2.12407 0.00201 -0.00003 -0.00048 -0.00052 2.12355 A45 2.12521 -0.00461 0.00104 0.00075 0.00185 2.12706 A46 1.89498 -0.00045 0.00034 -0.00032 0.00006 1.89504 A47 1.90862 -0.00015 -0.00051 -0.00072 -0.00123 1.90739 A48 1.94375 0.00102 0.00049 0.00072 0.00114 1.94489 A49 1.87435 0.00012 0.00045 -0.00072 -0.00028 1.87407 A50 1.91575 0.00043 0.00003 0.00111 0.00115 1.91690 A51 1.92483 -0.00099 -0.00078 -0.00013 -0.00088 1.92395 A52 1.95532 0.00235 -0.00134 -0.00144 -0.00288 1.95244 A53 1.89180 -0.00061 0.00045 0.00031 0.00078 1.89258 A54 1.90293 -0.00079 0.00041 0.00003 0.00048 1.90341 A55 1.91511 -0.00011 0.00018 0.00154 0.00176 1.91687 A56 1.92292 -0.00123 -0.00014 0.00025 0.00013 1.92304 A57 1.87370 0.00031 0.00053 -0.00067 -0.00015 1.87355 D1 -0.00791 -0.00037 -0.00065 0.00227 0.00162 -0.00629 D2 1.85570 0.00321 0.00074 0.00302 0.00376 1.85946 D3 -2.55017 -0.00353 -0.00541 -0.00429 -0.00971 -2.55988 D4 3.12530 -0.00014 0.00316 -0.00517 -0.00200 3.12329 D5 -1.29428 0.00345 0.00455 -0.00442 0.00014 -1.29414 D6 0.58304 -0.00330 -0.00160 -0.01173 -0.01333 0.56970 D7 0.02257 0.00026 0.00045 -0.00157 -0.00112 0.02146 D8 -3.11272 0.00009 -0.00241 0.00401 0.00160 -3.11112 D9 -0.00886 0.00033 0.00060 -0.00211 -0.00152 -0.01037 D10 1.78525 0.01026 0.00137 -0.00409 -0.00262 1.78262 D11 -2.89116 -0.00058 -0.00219 -0.00445 -0.00664 -2.89780 D12 -1.82806 -0.00916 0.00140 0.00295 0.00432 -1.82374 D13 -0.03395 0.00078 0.00217 0.00098 0.00321 -0.03074 D14 1.57282 -0.01006 -0.00139 0.00061 -0.00081 1.57202 D15 2.89294 0.00117 0.00250 0.00123 0.00371 2.89665 D16 -1.59614 0.01110 0.00327 -0.00075 0.00260 -1.59354 D17 0.01064 0.00026 -0.00029 -0.00111 -0.00142 0.00922 D18 2.50549 0.00455 0.00088 0.00359 0.00453 2.51002 D19 -1.84011 0.00701 0.00101 0.00294 0.00395 -1.83616 D20 -1.75092 -0.00190 0.00496 0.00704 0.01200 -1.73892 D21 2.56480 0.00255 0.00470 0.00725 0.01197 2.57677 D22 0.31825 0.00413 0.00584 0.00813 0.01398 0.33223 D23 1.95750 -0.00475 0.00054 0.00084 0.00136 1.95886 D24 -0.00997 -0.00031 0.00028 0.00105 0.00133 -0.00864 D25 -2.25652 0.00127 0.00142 0.00193 0.00334 -2.25318 D26 0.02235 -0.00015 -0.00033 0.00115 0.00082 0.02318 D27 -3.11392 0.00026 0.00142 -0.00661 -0.00518 -3.11910 D28 -1.85847 -0.00309 0.00741 0.00496 0.01234 -1.84613 D29 1.28844 -0.00268 0.00916 -0.00280 0.00633 1.29478 D30 2.51249 0.00166 0.00489 0.00591 0.01084 2.52332 D31 -0.62378 0.00207 0.00664 -0.00184 0.00483 -0.61895 D32 1.84229 -0.00264 0.00817 0.00256 0.01075 1.85304 D33 -2.51390 -0.00020 0.00761 0.00156 0.00913 -2.50476 D34 0.21821 -0.00036 0.00960 0.00254 0.01210 0.23031 D35 -0.00995 -0.00030 0.00028 0.00104 0.00133 -0.00862 D36 -1.98541 0.00151 0.00180 0.00147 0.00333 -1.98208 D37 2.26257 -0.00146 0.00035 0.00021 0.00058 2.26315 D38 -2.53466 -0.00187 -0.00462 -0.00338 -0.00802 -2.54268 D39 1.77307 -0.00005 -0.00310 -0.00295 -0.00602 1.76705 D40 -0.26214 -0.00303 -0.00455 -0.00421 -0.00877 -0.27091 D41 1.81426 -0.00125 -0.00840 -0.00228 -0.01066 1.80360 D42 -0.16119 0.00056 -0.00688 -0.00186 -0.00866 -0.16986 D43 -2.19640 -0.00242 -0.00833 -0.00312 -0.01141 -2.20781 D44 -0.02801 -0.00006 -0.00008 0.00027 0.00019 -0.02782 D45 3.10951 -0.00037 -0.00142 0.00620 0.00478 3.11429 D46 -1.92067 0.00264 -0.00241 -0.00087 -0.00328 -1.92395 D47 2.38520 -0.00084 0.00042 -0.00013 0.00028 2.38549 D48 -0.26468 0.00371 -0.01206 -0.00277 -0.01475 -0.27943 D49 1.92299 -0.00194 -0.00417 -0.00196 -0.00607 1.91692 D50 -2.40034 -0.00037 -0.00340 -0.00175 -0.00508 -2.40542 D51 1.82997 -0.00153 0.00230 0.00118 0.00348 1.83345 D52 -2.39033 0.00202 0.00029 0.00147 0.00178 -2.38856 D53 -3.04407 0.00501 0.00224 0.00167 0.00391 -3.04016 D54 -0.98120 0.00856 0.00024 0.00196 0.00221 -0.97898 D55 -0.39041 -0.00372 0.00164 0.00313 0.00477 -0.38563 D56 1.67247 -0.00017 -0.00037 0.00342 0.00307 1.67554 D57 0.00969 0.00021 -0.00027 -0.00101 -0.00129 0.00840 D58 1.22038 0.01275 0.00004 -0.00056 -0.00057 1.21981 D59 -2.37104 0.00581 -0.00074 -0.00053 -0.00129 -2.37233 D60 -0.88196 -0.00507 -0.00228 0.00025 -0.00202 -0.88398 D61 0.32872 0.00746 -0.00197 0.00070 -0.00130 0.32743 D62 3.02049 0.00053 -0.00274 0.00073 -0.00202 3.01847 D63 -1.24765 -0.01629 -0.00091 -0.00136 -0.00224 -1.24989 D64 -0.03696 -0.00376 -0.00060 -0.00091 -0.00152 -0.03849 D65 2.65481 -0.01069 -0.00137 -0.00089 -0.00225 2.65256 D66 2.37619 -0.00591 -0.00060 -0.00314 -0.00372 2.37247 D67 -2.69631 0.00662 -0.00029 -0.00269 -0.00300 -2.69931 D68 -0.00454 -0.00031 -0.00107 -0.00266 -0.00372 -0.00826 D69 2.90963 0.00654 -0.00944 -0.00743 -0.01687 2.89277 D70 0.86952 0.00674 -0.00989 -0.00599 -0.01588 0.85364 D71 -1.26227 0.00741 -0.00887 -0.00581 -0.01468 -1.27695 D72 -1.06516 -0.00601 -0.00520 -0.00642 -0.01163 -1.07678 D73 -3.10528 -0.00581 -0.00564 -0.00498 -0.01064 -3.11591 D74 1.04612 -0.00513 -0.00463 -0.00480 -0.00944 1.03668 D75 0.99171 -0.00027 -0.00679 -0.00599 -0.01277 0.97894 D76 -1.04841 -0.00007 -0.00723 -0.00455 -0.01179 -1.06019 D77 3.10299 0.00061 -0.00622 -0.00437 -0.01059 3.09240 D78 0.32083 -0.00408 0.01498 0.00355 0.01853 0.33936 D79 -1.06976 -0.00810 0.01455 0.00331 0.01784 -1.05192 D80 2.52199 -0.00313 0.01565 0.00365 0.01928 2.54127 D81 -1.83738 0.00198 0.00565 0.00306 0.00875 -1.82863 D82 3.05521 -0.00204 0.00523 0.00282 0.00806 3.06328 D83 0.36378 0.00292 0.00632 0.00316 0.00950 0.37328 D84 2.39715 -0.00032 0.00486 0.00239 0.00726 2.40441 D85 1.00656 -0.00434 0.00444 0.00214 0.00657 1.01313 D86 -1.68487 0.00062 0.00553 0.00249 0.00801 -1.67686 D87 1.38119 -0.00702 -0.01296 -0.00607 -0.01908 1.36211 D88 -2.78634 -0.00608 -0.01327 -0.00485 -0.01819 -2.80453 D89 -0.75191 -0.00648 -0.01217 -0.00546 -0.01767 -0.76958 D90 -0.95640 0.00484 -0.00886 -0.00466 -0.01350 -0.96990 D91 1.15925 0.00578 -0.00917 -0.00344 -0.01260 1.14665 D92 -3.08950 0.00538 -0.00807 -0.00405 -0.01209 -3.10159 D93 -3.00123 -0.00059 -0.00992 -0.00583 -0.01575 -3.01697 D94 -0.88558 0.00035 -0.01023 -0.00461 -0.01485 -0.90043 D95 1.14886 -0.00004 -0.00913 -0.00522 -0.01434 1.13452 D96 -0.06512 0.00025 0.00851 0.00589 0.01436 -0.05076 D97 -2.16728 -0.00044 0.00869 0.00539 0.01407 -2.15321 D98 2.05654 -0.00001 0.00801 0.00512 0.01311 2.06965 D99 2.03396 0.00063 0.00926 0.00669 0.01593 2.04989 D100 -0.06820 -0.00006 0.00944 0.00620 0.01564 -0.05256 D101 -2.12756 0.00036 0.00877 0.00593 0.01468 -2.11288 D102 -2.18751 0.00044 0.00936 0.00640 0.01575 -2.17176 D103 1.99351 -0.00025 0.00955 0.00591 0.01547 2.00898 D104 -0.06585 0.00017 0.00887 0.00564 0.01451 -0.05135 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.032020 0.001800 NO RMS Displacement 0.005447 0.001200 NO Predicted change in Energy=-3.582843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526256 -1.637984 1.138375 2 6 0 -0.005980 -0.347362 0.712482 3 6 0 -0.031869 -0.327768 -0.723730 4 6 0 0.501366 -1.609859 -1.195120 5 8 0 0.804818 -2.379039 -0.044510 6 1 0 -1.791668 -0.615075 1.161318 7 1 0 -1.790562 -0.632852 -1.131840 8 8 0 0.729145 -2.134645 -2.270319 9 8 0 0.784894 -2.199590 2.187511 10 6 0 -0.228745 1.106567 0.808821 11 6 0 -1.478470 0.468102 1.350287 12 6 0 -1.484879 0.461093 -1.306008 13 6 0 -0.244102 1.132647 -0.767345 14 1 0 -1.491033 0.577997 -2.428035 15 1 0 0.287442 1.899449 -1.332727 16 1 0 0.325994 1.858434 1.374114 17 1 0 -1.472743 0.568035 2.472833 18 6 0 -2.694359 1.229706 0.785985 19 1 0 -2.644363 2.292600 1.137403 20 1 0 -3.634556 0.784361 1.200314 21 6 0 -2.718666 1.189619 -0.730075 22 1 0 -2.736236 2.233269 -1.137667 23 1 0 -3.647225 0.675515 -1.088248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459578 0.000000 3 C 2.344271 1.436579 0.000000 4 C 2.333798 2.343128 1.466393 0.000000 5 O 1.423368 2.314767 2.317131 1.416906 0.000000 6 H 2.533701 1.860592 2.594772 3.435171 3.362637 7 H 3.395853 2.582201 1.831019 2.492285 3.311714 8 O 3.450657 3.554138 2.497175 1.217923 2.240465 9 O 1.217777 2.496386 3.556142 3.445340 2.239312 10 C 2.865518 1.474047 2.108267 3.453667 3.734418 11 C 2.915379 1.800001 2.650964 3.836245 3.907055 12 C 3.798131 2.629647 1.752879 2.871639 3.860108 13 C 3.449872 2.106422 1.476400 2.874031 3.735593 14 H 4.658251 3.595068 2.419550 3.205690 4.438038 15 H 4.321668 3.052399 2.330951 3.518515 4.498071 16 H 3.510074 2.326693 3.050983 4.319813 4.494212 17 H 3.262407 2.467424 3.618922 4.700449 4.495503 18 C 4.326683 3.117679 3.434213 4.711748 5.094801 19 H 5.049982 3.756463 4.141892 5.528604 5.926042 20 H 4.814972 3.832146 4.232982 5.345677 5.591487 21 C 4.692117 3.435396 3.085673 4.292081 5.061646 22 H 5.550750 4.187720 3.747513 5.025436 5.916708 23 H 5.265745 4.188982 3.769648 4.737634 5.499125 6 7 8 9 10 6 H 0.000000 7 H 2.293227 0.000000 8 O 4.521031 3.146497 0.000000 9 O 3.194124 4.483942 4.458652 0.000000 10 C 2.351815 3.038259 4.572102 3.722758 0.000000 11 C 1.143274 2.733214 4.975605 3.597269 1.504206 12 C 2.709235 1.149127 3.545370 4.943256 2.543032 13 C 3.028074 2.375160 3.725766 4.570974 1.576457 14 H 3.794371 1.798887 3.508915 5.847914 3.514256 15 H 4.106798 3.281921 4.165104 5.426017 2.341226 16 H 3.263131 4.118996 5.421172 4.164104 1.092060 17 H 1.794864 3.812717 5.886450 3.583027 2.146272 18 C 2.087808 2.822061 5.690363 5.082278 2.468792 19 H 3.030220 3.799568 6.526379 5.748243 2.711060 20 H 2.314342 3.293593 6.293472 5.423104 3.443346 21 C 2.773736 2.084273 5.030953 5.681019 2.928277 22 H 3.780292 3.018110 5.689503 6.565471 3.368350 23 H 3.188928 2.271766 5.333564 6.216149 3.933279 11 12 13 14 15 11 C 0.000000 12 C 2.656312 0.000000 13 C 2.539616 1.510189 0.000000 14 H 3.779941 1.128117 2.149503 0.000000 15 H 3.516499 2.282697 1.090954 2.471620 0.000000 16 H 2.278088 3.523476 2.331871 4.404253 2.707426 17 H 1.127000 3.780374 3.510997 4.900913 4.399228 18 C 1.541708 2.535753 2.902760 3.493228 3.718687 19 H 2.175642 3.266356 3.276402 4.120969 3.853776 20 H 2.184312 3.317720 3.935501 4.219265 4.800186 21 C 2.527168 1.544241 2.475501 2.182712 3.147019 22 H 3.299652 2.175970 2.749407 2.440391 3.048296 23 H 3.270011 2.183836 3.448652 2.540415 4.127880 16 17 18 19 20 16 H 0.000000 17 H 2.471390 0.000000 18 C 3.140657 2.185317 0.000000 19 H 3.011238 2.475922 1.120597 0.000000 20 H 4.107286 2.517844 1.119809 1.805333 0.000000 21 C 3.760968 3.492465 1.516785 2.170153 2.174740 22 H 3.978291 4.171946 2.170099 2.277697 2.893522 23 H 4.821721 4.173874 2.174358 2.928177 2.291184 21 22 23 21 C 0.000000 22 H 1.120556 0.000000 23 H 1.120185 1.805254 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 -1.616408 1.170624 -0.075215 2 6 0 -0.303089 0.723928 0.378684 3 6 0 -0.296853 -0.712637 0.380538 4 6 0 -1.620390 -1.163131 -0.061744 5 8 0 -2.378067 -0.000502 -0.347825 6 1 0 0.681396 1.146434 -1.142527 7 1 0 0.626493 -1.146134 -1.140036 8 8 0 -2.184117 -2.229469 -0.230477 9 8 0 -2.190347 2.229097 -0.257449 10 6 0 0.938146 0.802807 1.169839 11 6 0 1.292194 1.330104 -0.193702 12 6 0 1.243875 -1.325762 -0.187635 13 6 0 0.939819 -0.773579 1.184704 14 1 0 1.315815 -2.448805 -0.108590 15 1 0 1.155438 -1.337593 2.093317 16 1 0 1.147368 1.369786 2.079431 17 1 0 1.383494 2.451594 -0.130027 18 6 0 2.656375 0.739036 -0.601759 19 1 0 3.428405 1.081074 0.134934 20 1 0 2.949149 1.142371 -1.604544 21 6 0 2.615297 -0.776768 -0.637621 22 1 0 3.403918 -1.194514 0.040032 23 1 0 2.834976 -1.144957 -1.672508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3795790 0.7795610 0.5746230 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 468.4550260348 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) = 0.156477387611 A.U. after 13 cycles Convg = 0.3654D-08 -V/T = 1.0033 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 0.000043132 0.000022851 -0.000127889 2 6 0.097051720 -0.054464056 -0.042010564 3 6 0.098132274 -0.053377673 0.039112097 4 6 -0.000699491 -0.000070512 -0.000021771 5 8 -0.000046464 0.000202102 0.000077236 6 1 0.000648948 -0.000664475 -0.000022350 7 1 0.000120257 0.000164840 0.000157336 8 8 0.000154735 0.000118297 0.000173978 9 8 -0.000157542 0.000038864 -0.000094662 10 6 -0.000083975 0.000575296 -0.000806423 11 6 -0.097671468 0.054286311 0.041876069 12 6 -0.097674116 0.052789880 -0.038862292 13 6 -0.000124011 0.000267726 0.000527180 14 1 0.000024507 -0.000134082 -0.000067662 15 1 -0.000040579 0.000182192 -0.000036213 16 1 0.000132605 -0.000096102 0.000172820 17 1 0.000075440 0.000075960 0.000079542 18 6 0.000319324 -0.000064658 -0.000049841 19 1 -0.000097382 -0.000004679 0.000082259 20 1 -0.000073131 -0.000074886 0.000005297 21 6 -0.000016189 0.000159911 -0.000098244 22 1 0.000039265 -0.000017078 0.000003982 23 1 -0.000057862 0.000083974 -0.000069884 ------------------------------------------------------------------- Cartesian Forces: Max 0.098132274 RMS 0.028549477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059029217 RMS 0.008320940 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -4.05D-05 DEPred=-3.58D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D+00 3.0365D-01 Trust test= 1.13D+00 RLast= 1.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00294 0.00655 0.00860 0.01034 0.01287 Eigenvalues --- 0.01322 0.02169 0.02527 0.02879 0.03229 Eigenvalues --- 0.03500 0.03798 0.04426 0.05090 0.05117 Eigenvalues --- 0.05329 0.05613 0.05837 0.06254 0.06506 Eigenvalues --- 0.06764 0.07414 0.08078 0.08225 0.08358 Eigenvalues --- 0.09079 0.09272 0.10913 0.11866 0.12897 Eigenvalues --- 0.13610 0.15097 0.15721 0.17513 0.22531 Eigenvalues --- 0.23679 0.24064 0.25008 0.25738 0.27435 Eigenvalues --- 0.29992 0.30648 0.30804 0.30937 0.30968 Eigenvalues --- 0.31016 0.31044 0.31433 0.33541 0.33686 Eigenvalues --- 0.33933 0.34666 0.37523 0.38362 0.42915 Eigenvalues --- 0.43296 0.46146 0.55818 0.69674 0.96961 Eigenvalues --- 1.039191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.23415752D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13394 0.26423 -0.62165 0.21268 0.01081 Iteration 1 RMS(Cart)= 0.00413588 RMS(Int)= 0.00002319 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001639 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75820 0.00048 -0.00028 -0.00019 -0.00046 2.75774 R2 2.68978 -0.00225 0.00003 -0.00027 -0.00026 2.68952 R3 2.30126 -0.00013 0.00006 -0.00022 -0.00016 2.30110 R4 2.71474 -0.00450 -0.00042 0.00005 -0.00032 2.71442 R5 3.51601 0.01652 0.00481 -0.00433 0.00043 3.51644 R6 2.78554 0.01923 -0.00054 0.00125 0.00070 2.78624 R7 3.40151 0.05903 0.00000 0.00000 0.00000 3.40151 R8 2.77108 0.00046 -0.00051 -0.00023 -0.00073 2.77035 R9 3.46013 0.02202 0.00435 -0.00171 0.00266 3.46278 R10 3.31246 0.05263 0.00000 0.00000 0.00000 3.31247 R11 2.78999 0.02128 0.00094 -0.00001 0.00092 2.79091 R12 2.67756 -0.00212 0.00015 -0.00010 0.00004 2.67760 R13 2.30154 -0.00018 0.00003 -0.00021 -0.00018 2.30136 R14 4.44429 0.00148 0.00261 -0.00009 0.00254 4.44683 R15 2.16048 0.00692 0.00076 0.00141 0.00216 2.16264 R16 2.17154 0.00721 -0.00097 0.00069 -0.00026 2.17127 R17 2.84254 0.02252 -0.00138 0.00050 -0.00089 2.84164 R18 2.97907 0.00278 0.00051 -0.00072 -0.00022 2.97885 R19 2.06370 0.00009 0.00024 0.00010 0.00033 2.06403 R20 2.12972 0.00009 -0.00023 0.00078 0.00055 2.13027 R21 2.91341 0.00048 0.00103 -0.00060 0.00044 2.91384 R22 2.85384 0.02208 -0.00064 0.00011 -0.00053 2.85331 R23 2.13183 0.00005 -0.00088 0.00065 -0.00023 2.13160 R24 2.91819 0.00195 0.00088 -0.00019 0.00067 2.91886 R25 2.06161 0.00013 0.00020 -0.00007 0.00013 2.06173 R26 2.11762 0.00002 0.00005 -0.00023 -0.00019 2.11743 R27 2.11613 0.00009 0.00029 -0.00004 0.00025 2.11638 R28 2.86631 0.00348 -0.00041 0.00043 0.00001 2.86632 R29 2.11754 -0.00002 0.00000 -0.00023 -0.00022 2.11732 R30 2.11684 0.00003 0.00015 -0.00016 -0.00001 2.11683 A1 1.86423 0.00126 -0.00043 0.00019 -0.00023 1.86400 A2 2.39885 -0.00067 0.00018 -0.00012 0.00005 2.39891 A3 2.02005 -0.00059 0.00027 -0.00004 0.00022 2.02027 A4 1.88636 -0.00032 0.00034 -0.00015 0.00018 1.88654 A5 1.72374 0.00876 -0.00296 -0.00237 -0.00532 1.71842 A6 2.70979 -0.00057 0.00077 0.00087 0.00159 2.71138 A7 1.79860 0.00027 0.00189 0.00111 0.00301 1.80160 A8 1.61998 0.00150 0.00039 -0.00022 0.00017 1.62015 A9 1.87853 -0.00049 0.00009 0.00002 0.00008 1.87862 A10 1.81097 -0.00024 -0.00521 -0.00044 -0.00563 1.80534 A11 1.61643 0.00042 -0.00006 -0.00008 -0.00016 1.61626 A12 1.70313 0.00925 0.00122 -0.00117 0.00006 1.70319 A13 2.70839 0.00056 0.00172 0.00079 0.00249 2.71088 A14 1.59096 -0.01058 -0.00201 0.00018 -0.00183 1.58912 A15 1.86655 0.00134 -0.00021 0.00007 -0.00012 1.86643 A16 2.38697 -0.00063 0.00000 0.00027 0.00026 2.38723 A17 2.02966 -0.00071 0.00020 -0.00033 -0.00014 2.02952 A18 1.92870 -0.00180 0.00021 -0.00010 0.00011 1.92882 A19 1.20320 0.02106 -0.00196 0.00153 -0.00044 1.20277 A20 1.18063 0.01585 -0.00152 0.00059 -0.00097 1.17966 A21 1.29784 0.01506 0.00052 -0.00044 0.00006 1.29790 A22 1.52322 -0.00076 0.00013 -0.00021 -0.00008 1.52314 A23 2.26030 -0.00489 -0.00058 -0.00122 -0.00179 2.25851 A24 1.72692 0.00060 0.00145 0.00083 0.00228 1.72920 A25 2.44029 -0.00194 -0.00079 -0.00093 -0.00172 2.43857 A26 1.93781 -0.00202 -0.00016 0.00064 0.00047 1.93828 A27 2.12696 -0.00400 0.00083 -0.00016 0.00067 2.12763 A28 2.10726 0.00149 -0.00063 0.00060 -0.00003 2.10723 A29 1.82352 0.00129 -0.00194 -0.00015 -0.00208 1.82143 A30 1.76347 0.01400 -0.00001 0.00082 0.00075 1.76422 A31 1.89303 0.00146 -0.00100 0.00021 -0.00078 1.89225 A32 1.88999 0.00881 0.00097 0.00066 0.00164 1.89163 A33 1.90158 -0.00179 -0.00132 0.00017 -0.00115 1.90042 A34 2.19916 -0.01650 0.00100 -0.00147 -0.00051 2.19866 A35 1.82136 0.00353 0.00188 0.00025 0.00213 1.82349 A36 1.75184 0.00754 -0.00278 0.00015 -0.00258 1.74925 A37 1.88932 0.00283 0.00061 0.00119 0.00180 1.89111 A38 1.88979 0.00560 -0.00118 -0.00067 -0.00187 1.88792 A39 1.89409 -0.00193 0.00028 0.00077 0.00106 1.89516 A40 1.52348 -0.00116 -0.00045 0.00050 0.00007 1.52355 A41 1.25431 0.01190 -0.00007 0.00000 -0.00009 1.25423 A42 2.26599 -0.00429 0.00043 0.00019 0.00061 2.26660 A43 1.93614 0.00010 -0.00147 0.00045 -0.00104 1.93510 A44 2.12355 0.00195 -0.00014 0.00005 -0.00010 2.12345 A45 2.12706 -0.00463 0.00140 -0.00078 0.00064 2.12769 A46 1.89504 -0.00046 0.00008 -0.00025 -0.00015 1.89489 A47 1.90739 -0.00016 -0.00019 -0.00058 -0.00078 1.90661 A48 1.94489 0.00104 -0.00021 0.00161 0.00137 1.94626 A49 1.87407 0.00014 0.00016 -0.00057 -0.00041 1.87366 A50 1.91690 0.00043 0.00051 -0.00015 0.00036 1.91726 A51 1.92395 -0.00101 -0.00033 -0.00014 -0.00046 1.92349 A52 1.95244 0.00247 -0.00140 -0.00064 -0.00208 1.95035 A53 1.89258 -0.00065 0.00022 0.00021 0.00042 1.89300 A54 1.90341 -0.00086 0.00033 0.00006 0.00043 1.90384 A55 1.91687 -0.00014 0.00053 0.00062 0.00117 1.91804 A56 1.92304 -0.00126 0.00019 0.00010 0.00030 1.92334 A57 1.87355 0.00035 0.00019 -0.00034 -0.00016 1.87338 D1 -0.00629 -0.00044 -0.00011 -0.00026 -0.00037 -0.00666 D2 1.85946 0.00317 0.00088 -0.00002 0.00087 1.86034 D3 -2.55988 -0.00359 -0.00620 -0.00191 -0.00811 -2.56800 D4 3.12329 -0.00008 0.00227 0.00409 0.00636 3.12965 D5 -1.29414 0.00353 0.00326 0.00433 0.00760 -1.28653 D6 0.56970 -0.00322 -0.00382 0.00244 -0.00138 0.56832 D7 0.02146 0.00030 0.00013 -0.00033 -0.00020 0.02126 D8 -3.11112 0.00003 -0.00166 -0.00359 -0.00525 -3.11637 D9 -0.01037 0.00041 0.00005 0.00072 0.00077 -0.00960 D10 1.78262 0.01031 -0.00057 -0.00073 -0.00128 1.78135 D11 -2.89780 -0.00050 -0.00295 -0.00058 -0.00351 -2.90131 D12 -1.82374 -0.00922 0.00244 0.00294 0.00538 -1.81836 D13 -0.03074 0.00068 0.00181 0.00149 0.00333 -0.02741 D14 1.57202 -0.01013 -0.00057 0.00164 0.00110 1.57312 D15 2.89665 0.00122 0.00263 0.00176 0.00437 2.90101 D16 -1.59354 0.01113 0.00201 0.00032 0.00232 -1.59122 D17 0.00922 0.00031 -0.00037 0.00046 0.00009 0.00931 D18 2.51002 0.00454 0.00225 0.00193 0.00420 2.51422 D19 -1.83616 0.00695 0.00220 0.00132 0.00351 -1.83265 D20 -1.73892 -0.00195 0.00577 0.00189 0.00768 -1.73124 D21 2.57677 0.00247 0.00608 0.00108 0.00717 2.58394 D22 0.33223 0.00404 0.00719 0.00117 0.00836 0.34059 D23 1.95886 -0.00477 0.00004 0.00038 0.00042 1.95928 D24 -0.00864 -0.00035 0.00035 -0.00044 -0.00009 -0.00872 D25 -2.25318 0.00122 0.00146 -0.00035 0.00111 -2.25207 D26 0.02318 -0.00019 0.00002 -0.00091 -0.00088 0.02229 D27 -3.11910 0.00042 0.00103 0.00385 0.00488 -3.11422 D28 -1.84613 -0.00328 0.00515 -0.00001 0.00513 -1.84101 D29 1.29478 -0.00266 0.00616 0.00475 0.01089 1.30567 D30 2.52332 0.00153 0.00583 0.00155 0.00740 2.53072 D31 -0.61895 0.00214 0.00684 0.00630 0.01316 -0.60579 D32 1.85304 -0.00260 0.00430 0.00142 0.00571 1.85876 D33 -2.50476 -0.00029 0.00354 0.00097 0.00452 -2.50024 D34 0.23031 -0.00042 0.00508 0.00147 0.00651 0.23682 D35 -0.00862 -0.00034 0.00035 -0.00044 -0.00009 -0.00871 D36 -1.98208 0.00139 0.00174 -0.00073 0.00103 -1.98104 D37 2.26315 -0.00149 -0.00005 0.00028 0.00024 2.26339 D38 -2.54268 -0.00183 -0.00507 -0.00273 -0.00782 -2.55051 D39 1.76705 -0.00009 -0.00368 -0.00303 -0.00670 1.76034 D40 -0.27091 -0.00298 -0.00547 -0.00202 -0.00750 -0.27841 D41 1.80360 -0.00112 -0.00498 -0.00087 -0.00582 1.79777 D42 -0.16986 0.00062 -0.00359 -0.00116 -0.00470 -0.17456 D43 -2.20781 -0.00226 -0.00538 -0.00015 -0.00550 -2.21331 D44 -0.02782 -0.00006 -0.00010 0.00077 0.00067 -0.02715 D45 3.11429 -0.00052 -0.00087 -0.00286 -0.00373 3.11056 D46 -1.92395 0.00262 -0.00130 -0.00073 -0.00202 -1.92597 D47 2.38549 -0.00096 0.00076 -0.00116 -0.00038 2.38511 D48 -0.27943 0.00393 -0.00654 -0.00148 -0.00802 -0.28745 D49 1.91692 -0.00190 -0.00279 -0.00066 -0.00345 1.91348 D50 -2.40542 -0.00025 -0.00290 0.00030 -0.00257 -2.40799 D51 1.83345 -0.00148 0.00133 0.00127 0.00260 1.83605 D52 -2.38856 0.00208 -0.00026 0.00195 0.00170 -2.38686 D53 -3.04016 0.00491 0.00175 0.00062 0.00237 -3.03779 D54 -0.97898 0.00848 0.00017 0.00130 0.00147 -0.97751 D55 -0.38563 -0.00377 0.00162 0.00298 0.00460 -0.38103 D56 1.67554 -0.00021 0.00003 0.00366 0.00371 1.67925 D57 0.00840 0.00026 -0.00034 0.00042 0.00008 0.00848 D58 1.21981 0.01269 -0.00032 0.00055 0.00022 1.22003 D59 -2.37233 0.00574 -0.00045 -0.00027 -0.00072 -2.37305 D60 -0.88398 -0.00499 -0.00110 0.00222 0.00111 -0.88287 D61 0.32743 0.00744 -0.00108 0.00234 0.00125 0.32867 D62 3.01847 0.00049 -0.00121 0.00152 0.00031 3.01878 D63 -1.24989 -0.01612 -0.00099 0.00110 0.00013 -1.24976 D64 -0.03849 -0.00369 -0.00096 0.00123 0.00027 -0.03822 D65 2.65256 -0.01064 -0.00109 0.00041 -0.00067 2.65189 D66 2.37247 -0.00581 -0.00132 -0.00098 -0.00229 2.37018 D67 -2.69931 0.00662 -0.00130 -0.00086 -0.00216 -2.70147 D68 -0.00826 -0.00033 -0.00142 -0.00168 -0.00310 -0.01136 D69 2.89277 0.00667 -0.00721 -0.00498 -0.01221 2.88056 D70 0.85364 0.00686 -0.00734 -0.00384 -0.01120 0.84244 D71 -1.27695 0.00755 -0.00666 -0.00432 -0.01099 -1.28795 D72 -1.07678 -0.00595 -0.00325 -0.00594 -0.00919 -1.08597 D73 -3.11591 -0.00576 -0.00338 -0.00479 -0.00819 -3.12410 D74 1.03668 -0.00507 -0.00270 -0.00527 -0.00798 1.02870 D75 0.97894 -0.00024 -0.00462 -0.00523 -0.00985 0.96909 D76 -1.06019 -0.00006 -0.00476 -0.00408 -0.00884 -1.06903 D77 3.09240 0.00064 -0.00407 -0.00456 -0.00863 3.08377 D78 0.33936 -0.00435 0.00814 0.00173 0.00990 0.34926 D79 -1.05192 -0.00831 0.00809 0.00134 0.00944 -1.04248 D80 2.54127 -0.00332 0.00868 0.00191 0.01060 2.55187 D81 -1.82863 0.00188 0.00374 0.00135 0.00511 -1.82352 D82 3.06328 -0.00208 0.00370 0.00096 0.00465 3.06792 D83 0.37328 0.00291 0.00428 0.00153 0.00581 0.37909 D84 2.40441 -0.00041 0.00372 0.00015 0.00389 2.40830 D85 1.01313 -0.00437 0.00367 -0.00024 0.00343 1.01656 D86 -1.67686 0.00062 0.00426 0.00033 0.00459 -1.67227 D87 1.36211 -0.00704 -0.00732 -0.00563 -0.01298 1.34913 D88 -2.80453 -0.00609 -0.00740 -0.00512 -0.01255 -2.81708 D89 -0.76958 -0.00649 -0.00687 -0.00538 -0.01227 -0.78185 D90 -0.96990 0.00477 -0.00611 -0.00358 -0.00970 -0.97959 D91 1.14665 0.00572 -0.00619 -0.00308 -0.00927 1.13738 D92 -3.10159 0.00532 -0.00566 -0.00333 -0.00900 -3.11058 D93 -3.01697 -0.00061 -0.00634 -0.00505 -0.01139 -3.02836 D94 -0.90043 0.00034 -0.00641 -0.00454 -0.01096 -0.91138 D95 1.13452 -0.00006 -0.00589 -0.00480 -0.01068 1.12384 D96 -0.05076 0.00027 0.00544 0.00591 0.01131 -0.03944 D97 -2.15321 -0.00044 0.00572 0.00565 0.01135 -2.14185 D98 2.06965 -0.00003 0.00505 0.00563 0.01066 2.08031 D99 2.04989 0.00064 0.00574 0.00654 0.01226 2.06215 D100 -0.05256 -0.00006 0.00602 0.00628 0.01230 -0.04026 D101 -2.11288 0.00035 0.00535 0.00626 0.01160 -2.10128 D102 -2.17176 0.00046 0.00605 0.00566 0.01170 -2.16006 D103 2.00898 -0.00024 0.00633 0.00540 0.01174 2.02071 D104 -0.05135 0.00017 0.00566 0.00538 0.01104 -0.04031 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.023768 0.001800 NO RMS Displacement 0.004139 0.001200 NO Predicted change in Energy=-1.876229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526052 -1.636697 1.138022 2 6 0 -0.003434 -0.345505 0.711266 3 6 0 -0.029944 -0.326890 -0.724779 4 6 0 0.499111 -1.610529 -1.195470 5 8 0 0.801922 -2.379274 -0.044375 6 1 0 -1.787151 -0.617155 1.166472 7 1 0 -1.792651 -0.631431 -1.122142 8 8 0 0.728641 -2.135373 -2.270157 9 8 0 0.779013 -2.199896 2.187588 10 6 0 -0.228244 1.108523 0.807019 11 6 0 -1.476236 0.468861 1.349757 12 6 0 -1.484591 0.460227 -1.305333 13 6 0 -0.244175 1.133705 -0.769037 14 1 0 -1.491529 0.570631 -2.427891 15 1 0 0.285626 1.901411 -1.334958 16 1 0 0.327550 1.860308 1.371727 17 1 0 -1.470242 0.572326 2.472275 18 6 0 -2.695438 1.225502 0.785294 19 1 0 -2.653541 2.286693 1.142554 20 1 0 -3.633641 0.771784 1.195392 21 6 0 -2.717059 1.192986 -0.730995 22 1 0 -2.728440 2.238117 -1.134665 23 1 0 -3.647141 0.684895 -1.093744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459333 0.000000 3 C 2.344089 1.436411 0.000000 4 C 2.333795 2.342750 1.466007 0.000000 5 O 1.423232 2.314262 2.316728 1.416927 0.000000 6 H 2.528079 1.860821 2.597857 3.434029 3.357754 7 H 3.390470 2.577681 1.832425 2.493227 3.308829 8 O 3.450421 3.553652 2.496848 1.217825 2.240304 9 O 1.217690 2.496100 3.555903 3.445400 2.239277 10 C 2.866140 1.474417 2.108587 3.454309 3.735082 11 C 2.913308 1.800003 2.651166 3.834584 3.904546 12 C 3.796019 2.628631 1.752882 2.869698 3.857579 13 C 3.450399 2.106494 1.476886 2.874915 3.736372 14 H 4.653888 3.592776 2.417099 3.199839 4.432043 15 H 4.323384 3.052740 2.331787 3.521187 4.500715 16 H 3.510422 2.326235 3.050734 4.320491 4.494934 17 H 3.262699 2.468824 3.619973 4.700591 4.495353 18 C 4.323725 3.117760 3.434400 4.708677 5.090608 19 H 5.050032 3.759992 4.147410 5.531175 5.926236 20 H 4.806986 3.828984 4.228567 5.335848 5.580359 21 C 4.692345 3.436689 3.087175 4.291757 5.061197 22 H 5.547163 4.184284 3.745551 5.023232 5.913755 23 H 5.271253 4.194805 3.774118 4.740329 5.503133 6 7 8 9 10 6 H 0.000000 7 H 2.288665 0.000000 8 O 4.521572 3.152253 0.000000 9 O 3.183229 4.475249 4.458496 0.000000 10 C 2.353160 3.032568 4.572472 3.723731 0.000000 11 C 1.144418 2.724160 4.974665 3.593101 1.503733 12 C 2.713321 1.148989 3.544914 4.939701 2.541796 13 C 3.031910 2.374482 3.726473 4.571809 1.576338 14 H 3.797061 1.800169 3.503783 5.842416 3.514237 15 H 4.110563 3.283263 4.167312 5.428856 2.341111 16 H 3.263727 4.113806 5.421223 4.165898 1.092238 17 H 1.794553 3.804315 5.887052 3.581258 2.145494 18 C 2.089417 2.810967 5.688196 5.076572 2.470061 19 H 3.030435 3.792812 6.529963 5.744911 2.717118 20 H 2.310738 3.275548 6.284194 5.411733 3.443974 21 C 2.782394 2.082311 5.031882 5.679110 2.926913 22 H 3.786005 3.018305 5.689303 6.560149 3.361116 23 H 3.203665 2.274347 5.337165 6.219325 3.934618 11 12 13 14 15 11 C 0.000000 12 C 2.655117 0.000000 13 C 2.539543 1.509907 0.000000 14 H 3.779050 1.127996 2.150522 0.000000 15 H 3.516255 2.282884 1.091022 2.474623 0.000000 16 H 2.278212 3.522887 2.331885 4.405611 2.707321 17 H 1.127292 3.779298 3.510625 4.900213 4.398246 18 C 1.541939 2.534269 2.903973 3.493252 3.720089 19 H 2.175659 3.270255 3.284601 4.128343 3.863315 20 H 2.184030 3.311964 3.934266 4.213940 4.799936 21 C 2.528543 1.544596 2.473887 2.183737 3.143685 22 H 3.297065 2.176507 2.743171 2.445995 3.039421 23 H 3.275698 2.184461 3.447759 2.537650 4.123682 16 17 18 19 20 16 H 0.000000 17 H 2.470256 0.000000 18 C 3.144096 2.184868 0.000000 19 H 3.020137 2.471317 1.120498 0.000000 20 H 4.111814 2.520022 1.119941 1.805087 0.000000 21 C 3.759841 3.492951 1.516792 2.170349 2.174512 22 H 3.970368 4.167486 2.170881 2.278968 2.898049 23 H 4.822687 4.179480 2.174576 2.924727 2.290824 21 22 23 21 C 0.000000 22 H 1.120437 0.000000 23 H 1.120177 1.805045 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 -1.615697 1.170804 -0.072402 2 6 0 -0.303505 0.722866 0.382744 3 6 0 -0.297672 -0.713533 0.382398 4 6 0 -1.619920 -1.162970 -0.063521 5 8 0 -2.376963 0.000387 -0.348423 6 1 0 0.675859 1.152904 -1.139940 7 1 0 0.627896 -1.135257 -1.141825 8 8 0 -2.185008 -2.228609 -0.231412 9 8 0 -2.187146 2.229803 -0.258780 10 6 0 0.939667 0.800461 1.171672 11 6 0 1.290828 1.330077 -0.191196 12 6 0 1.242446 -1.324599 -0.189641 13 6 0 0.940967 -0.775826 1.184323 14 1 0 1.309995 -2.448183 -0.116362 15 1 0 1.158971 -1.341113 2.091656 16 1 0 1.148752 1.366173 2.082296 17 1 0 1.384712 2.451454 -0.124206 18 6 0 2.653156 0.739078 -0.606358 19 1 0 3.429851 1.086249 0.122842 20 1 0 2.937607 1.139038 -1.613029 21 6 0 2.615888 -0.776959 -0.636324 22 1 0 3.402036 -1.191257 0.046104 23 1 0 2.840308 -1.149039 -1.668792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3791375 0.7799745 0.5750020 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 468.4924938653 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) = 0.156457893069 A.U. after 13 cycles Convg = 0.3321D-08 -V/T = 1.0033 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 -0.000355826 -0.000245581 -0.000190253 2 6 0.097015423 -0.053868211 -0.041955141 3 6 0.097778399 -0.052780766 0.039118547 4 6 -0.000057639 0.000097377 -0.000044688 5 8 0.000021604 0.000010939 0.000094790 6 1 0.000820559 -0.000029033 -0.000101553 7 1 0.000157638 0.000056163 -0.000018481 8 8 -0.000001592 -0.000066657 -0.000033337 9 8 0.000111980 0.000007070 0.000092469 10 6 0.000373919 0.000377806 -0.000834910 11 6 -0.098191109 0.053774833 0.042169929 12 6 -0.098113763 0.052723000 -0.038793165 13 6 0.000091252 0.000030157 0.000491832 14 1 0.000020197 -0.000087867 -0.000013239 15 1 -0.000056459 0.000080776 -0.000043651 16 1 -0.000000314 -0.000090450 0.000118150 17 1 0.000076966 0.000045495 -0.000008864 18 6 0.000297692 -0.000138969 0.000030651 19 1 -0.000058549 0.000057091 0.000038812 20 1 -0.000039226 -0.000051704 0.000001511 21 6 0.000079870 0.000000724 -0.000106185 22 1 0.000064161 0.000021364 0.000040137 23 1 -0.000035184 0.000076442 -0.000053361 ------------------------------------------------------------------- Cartesian Forces: Max 0.098191109 RMS 0.028533119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059034724 RMS 0.008322315 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -1.95D-05 DEPred=-1.88D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.0454D+00 2.1543D-01 Trust test= 1.04D+00 RLast= 7.18D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00243 0.00690 0.00863 0.01142 0.01278 Eigenvalues --- 0.01361 0.02125 0.02728 0.02848 0.03245 Eigenvalues --- 0.03488 0.03766 0.04472 0.05080 0.05095 Eigenvalues --- 0.05284 0.05611 0.05825 0.06310 0.06475 Eigenvalues --- 0.06796 0.07412 0.08062 0.08233 0.08358 Eigenvalues --- 0.09047 0.09285 0.10349 0.11578 0.12932 Eigenvalues --- 0.13501 0.15140 0.15730 0.17594 0.22516 Eigenvalues --- 0.22656 0.23952 0.24983 0.25470 0.27117 Eigenvalues --- 0.30029 0.30660 0.30817 0.30965 0.30991 Eigenvalues --- 0.31015 0.31049 0.31669 0.33538 0.33692 Eigenvalues --- 0.33952 0.34483 0.37631 0.38525 0.42929 Eigenvalues --- 0.43182 0.47133 0.55555 0.69493 0.96963 Eigenvalues --- 1.042051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.21310627D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47797 -0.16298 -0.61021 0.33024 -0.03503 Iteration 1 RMS(Cart)= 0.00342518 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000878 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75774 0.00081 0.00030 -0.00015 0.00015 2.75789 R2 2.68952 -0.00207 0.00016 -0.00045 -0.00030 2.68922 R3 2.30110 0.00010 -0.00005 0.00012 0.00006 2.30117 R4 2.71442 -0.00445 -0.00002 -0.00020 -0.00020 2.71422 R5 3.51644 0.01655 -0.00209 -0.00240 -0.00452 3.51192 R6 2.78624 0.01899 0.00019 0.00076 0.00093 2.78717 R7 3.40151 0.05903 0.00000 0.00000 0.00000 3.40151 R8 2.77035 0.00076 0.00026 -0.00061 -0.00035 2.77000 R9 3.46278 0.02218 0.00025 -0.00045 -0.00022 3.46256 R10 3.31247 0.05264 0.00000 0.00000 0.00001 3.31247 R11 2.79091 0.02107 -0.00008 0.00064 0.00055 2.79146 R12 2.67760 -0.00194 0.00043 -0.00022 0.00020 2.67780 R13 2.30136 0.00006 -0.00002 0.00002 0.00000 2.30135 R14 4.44683 0.00130 0.00081 -0.00080 0.00002 4.44684 R15 2.16264 0.00652 0.00185 -0.00063 0.00121 2.16385 R16 2.17127 0.00709 0.00029 -0.00078 -0.00050 2.17077 R17 2.84164 0.02278 0.00029 0.00022 0.00049 2.84213 R18 2.97885 0.00284 -0.00065 -0.00064 -0.00130 2.97755 R19 2.06403 0.00000 0.00022 -0.00010 0.00012 2.06415 R20 2.13027 0.00000 0.00058 -0.00042 0.00016 2.13043 R21 2.91384 0.00036 0.00018 -0.00077 -0.00059 2.91325 R22 2.85331 0.02215 -0.00002 -0.00008 -0.00012 2.85320 R23 2.13160 0.00000 0.00025 -0.00041 -0.00016 2.13144 R24 2.91886 0.00188 0.00051 -0.00069 -0.00018 2.91869 R25 2.06173 0.00005 -0.00005 0.00029 0.00024 2.06197 R26 2.11743 0.00006 -0.00041 0.00059 0.00018 2.11762 R27 2.11638 0.00005 -0.00002 0.00035 0.00033 2.11672 R28 2.86632 0.00349 0.00014 -0.00036 -0.00022 2.86610 R29 2.11732 0.00000 -0.00026 0.00016 -0.00010 2.11722 R30 2.11683 0.00001 -0.00013 0.00017 0.00004 2.11687 A1 1.86400 0.00128 -0.00018 0.00010 -0.00007 1.86393 A2 2.39891 -0.00066 0.00003 -0.00017 -0.00014 2.39876 A3 2.02027 -0.00062 0.00015 0.00006 0.00020 2.02047 A4 1.88654 -0.00037 0.00020 -0.00029 -0.00010 1.88644 A5 1.71842 0.00880 -0.00348 -0.00110 -0.00458 1.71385 A6 2.71138 -0.00059 0.00131 0.00065 0.00196 2.71334 A7 1.80160 0.00027 0.00063 0.00126 0.00189 1.80349 A8 1.62015 0.00153 -0.00022 -0.00017 -0.00040 1.61975 A9 1.87862 -0.00042 -0.00001 0.00025 0.00024 1.87886 A10 1.80534 -0.00021 -0.00315 -0.00009 -0.00326 1.80208 A11 1.61626 0.00040 0.00000 -0.00001 -0.00001 1.61625 A12 1.70319 0.00925 -0.00037 0.00007 -0.00031 1.70288 A13 2.71088 0.00048 0.00131 -0.00007 0.00123 2.71211 A14 1.58912 -0.01055 -0.00053 -0.00032 -0.00082 1.58830 A15 1.86643 0.00130 -0.00011 -0.00010 -0.00020 1.86623 A16 2.38723 -0.00061 0.00025 0.00016 0.00040 2.38763 A17 2.02952 -0.00070 -0.00014 -0.00005 -0.00020 2.02932 A18 1.92882 -0.00180 0.00011 0.00002 0.00013 1.92895 A19 1.20277 0.02109 0.00058 0.00103 0.00159 1.20436 A20 1.17966 0.01581 -0.00013 0.00029 0.00015 1.17981 A21 1.29790 0.01506 -0.00013 -0.00023 -0.00038 1.29753 A22 1.52314 -0.00079 0.00013 0.00013 0.00026 1.52340 A23 2.25851 -0.00486 -0.00136 -0.00035 -0.00170 2.25680 A24 1.72920 0.00059 0.00028 0.00088 0.00115 1.73036 A25 2.43857 -0.00195 -0.00010 -0.00137 -0.00148 2.43709 A26 1.93828 -0.00204 -0.00024 0.00019 -0.00006 1.93823 A27 2.12763 -0.00398 0.00072 -0.00061 0.00012 2.12775 A28 2.10723 0.00149 0.00021 0.00063 0.00083 2.10806 A29 1.82143 0.00136 -0.00084 -0.00013 -0.00097 1.82047 A30 1.76422 0.01399 0.00098 0.00067 0.00163 1.76585 A31 1.89225 0.00148 -0.00020 -0.00060 -0.00080 1.89145 A32 1.89163 0.00878 0.00122 0.00067 0.00188 1.89351 A33 1.90042 -0.00177 -0.00023 -0.00013 -0.00035 1.90007 A34 2.19866 -0.01648 -0.00110 0.00010 -0.00095 2.19771 A35 1.82349 0.00353 0.00068 -0.00002 0.00065 1.82414 A36 1.74925 0.00754 -0.00048 0.00078 0.00030 1.74956 A37 1.89111 0.00280 0.00107 -0.00016 0.00091 1.89203 A38 1.88792 0.00559 -0.00062 -0.00082 -0.00146 1.88646 A39 1.89516 -0.00190 0.00051 0.00023 0.00074 1.89590 A40 1.52355 -0.00115 0.00010 0.00006 0.00016 1.52371 A41 1.25423 0.01193 0.00002 -0.00012 -0.00010 1.25412 A42 2.26660 -0.00429 0.00025 0.00019 0.00045 2.26705 A43 1.93510 0.00012 -0.00056 0.00001 -0.00054 1.93456 A44 2.12345 0.00192 -0.00010 0.00035 0.00024 2.12370 A45 2.12769 -0.00464 0.00038 -0.00048 -0.00011 2.12758 A46 1.89489 -0.00045 -0.00009 0.00033 0.00024 1.89513 A47 1.90661 -0.00015 -0.00042 -0.00003 -0.00044 1.90617 A48 1.94626 0.00101 0.00046 0.00046 0.00091 1.94717 A49 1.87366 0.00015 -0.00049 0.00014 -0.00035 1.87331 A50 1.91726 0.00041 0.00058 -0.00053 0.00005 1.91731 A51 1.92349 -0.00100 -0.00009 -0.00038 -0.00046 1.92303 A52 1.95035 0.00257 -0.00150 -0.00006 -0.00156 1.94879 A53 1.89300 -0.00067 0.00035 -0.00026 0.00009 1.89309 A54 1.90384 -0.00089 0.00022 0.00062 0.00085 1.90469 A55 1.91804 -0.00019 0.00110 -0.00083 0.00027 1.91831 A56 1.92334 -0.00129 0.00024 0.00026 0.00051 1.92384 A57 1.87338 0.00039 -0.00037 0.00028 -0.00009 1.87329 D1 -0.00666 -0.00039 0.00063 0.00013 0.00076 -0.00590 D2 1.86034 0.00321 0.00002 0.00099 0.00101 1.86134 D3 -2.56800 -0.00350 -0.00431 -0.00034 -0.00465 -2.57265 D4 3.12965 -0.00019 0.00085 -0.00280 -0.00195 3.12771 D5 -1.28653 0.00342 0.00023 -0.00193 -0.00170 -1.28823 D6 0.56832 -0.00329 -0.00410 -0.00326 -0.00736 0.56095 D7 0.02126 0.00030 -0.00068 0.00020 -0.00048 0.02078 D8 -3.11637 0.00014 -0.00084 0.00239 0.00155 -3.11482 D9 -0.00960 0.00034 -0.00036 -0.00039 -0.00075 -0.01035 D10 1.78135 0.01027 -0.00197 -0.00027 -0.00224 1.77910 D11 -2.90131 -0.00051 -0.00267 -0.00061 -0.00327 -2.90457 D12 -1.81836 -0.00933 0.00316 0.00041 0.00358 -1.81479 D13 -0.02741 0.00060 0.00155 0.00053 0.00208 -0.02533 D14 1.57312 -0.01018 0.00085 0.00019 0.00106 1.57418 D15 2.90101 0.00113 0.00209 0.00011 0.00219 2.90321 D16 -1.59122 0.01106 0.00048 0.00023 0.00070 -1.59052 D17 0.00931 0.00029 -0.00021 -0.00011 -0.00032 0.00899 D18 2.51422 0.00449 0.00198 0.00181 0.00378 2.51800 D19 -1.83265 0.00689 0.00126 0.00148 0.00273 -1.82992 D20 -1.73124 -0.00199 0.00458 0.00068 0.00526 -1.72598 D21 2.58394 0.00245 0.00486 0.00048 0.00534 2.58928 D22 0.34059 0.00400 0.00524 -0.00034 0.00490 0.34549 D23 1.95928 -0.00477 -0.00008 0.00030 0.00022 1.95950 D24 -0.00872 -0.00033 0.00020 0.00010 0.00030 -0.00843 D25 -2.25207 0.00122 0.00058 -0.00072 -0.00014 -2.25222 D26 0.02229 -0.00013 -0.00005 0.00051 0.00045 0.02274 D27 -3.11422 0.00035 0.00004 -0.00161 -0.00158 -3.11580 D28 -1.84101 -0.00325 0.00348 0.00052 0.00401 -1.83700 D29 1.30567 -0.00277 0.00357 -0.00160 0.00198 1.30765 D30 2.53072 0.00154 0.00449 0.00124 0.00573 2.53645 D31 -0.60579 0.00202 0.00458 -0.00087 0.00370 -0.60209 D32 1.85876 -0.00258 0.00301 -0.00002 0.00299 1.86175 D33 -2.50024 -0.00025 0.00214 0.00025 0.00241 -2.49784 D34 0.23682 -0.00045 0.00320 0.00008 0.00330 0.24012 D35 -0.00871 -0.00032 0.00020 0.00010 0.00029 -0.00841 D36 -1.98104 0.00139 0.00084 0.00008 0.00091 -1.98013 D37 2.26339 -0.00151 0.00032 0.00079 0.00111 2.26450 D38 -2.55051 -0.00177 -0.00403 -0.00065 -0.00467 -2.55518 D39 1.76034 -0.00006 -0.00339 -0.00066 -0.00406 1.75628 D40 -0.27841 -0.00296 -0.00391 0.00005 -0.00386 -0.28227 D41 1.79777 -0.00106 -0.00298 -0.00001 -0.00301 1.79476 D42 -0.17456 0.00066 -0.00234 -0.00002 -0.00239 -0.17696 D43 -2.21331 -0.00224 -0.00286 0.00068 -0.00220 -2.21551 D44 -0.02715 -0.00009 0.00046 -0.00044 0.00003 -0.02713 D45 3.11056 -0.00046 0.00039 0.00118 0.00158 3.11214 D46 -1.92597 0.00257 0.00017 -0.00032 -0.00017 -1.92613 D47 2.38511 -0.00101 0.00031 -0.00037 -0.00006 2.38505 D48 -0.28745 0.00409 -0.00372 -0.00019 -0.00391 -0.29137 D49 1.91348 -0.00187 -0.00225 -0.00038 -0.00265 1.91083 D50 -2.40799 -0.00018 -0.00168 0.00014 -0.00154 -2.40953 D51 1.83605 -0.00150 0.00005 0.00105 0.00109 1.83714 D52 -2.38686 0.00208 0.00034 0.00092 0.00126 -2.38559 D53 -3.03779 0.00489 0.00022 0.00102 0.00124 -3.03655 D54 -0.97751 0.00847 0.00052 0.00090 0.00141 -0.97610 D55 -0.38103 -0.00384 0.00165 0.00166 0.00331 -0.37772 D56 1.67925 -0.00026 0.00194 0.00154 0.00348 1.68273 D57 0.00848 0.00024 -0.00019 -0.00010 -0.00029 0.00819 D58 1.22003 0.01271 -0.00002 -0.00020 -0.00023 1.21979 D59 -2.37305 0.00573 -0.00054 -0.00060 -0.00116 -2.37421 D60 -0.88287 -0.00507 0.00084 0.00070 0.00155 -0.88132 D61 0.32867 0.00739 0.00102 0.00059 0.00161 0.33028 D62 3.01878 0.00042 0.00049 0.00019 0.00068 3.01946 D63 -1.24976 -0.01614 -0.00015 0.00014 0.00000 -1.24976 D64 -0.03822 -0.00367 0.00003 0.00003 0.00006 -0.03816 D65 2.65189 -0.01065 -0.00050 -0.00037 -0.00087 2.65103 D66 2.37018 -0.00581 -0.00172 -0.00010 -0.00182 2.36836 D67 -2.70147 0.00666 -0.00154 -0.00021 -0.00176 -2.70323 D68 -0.01136 -0.00032 -0.00207 -0.00061 -0.00268 -0.01404 D69 2.88056 0.00675 -0.00492 -0.00336 -0.00829 2.87228 D70 0.84244 0.00691 -0.00405 -0.00370 -0.00776 0.83467 D71 -1.28795 0.00761 -0.00396 -0.00351 -0.00748 -1.29543 D72 -1.08597 -0.00593 -0.00467 -0.00304 -0.00771 -1.09368 D73 -3.12410 -0.00577 -0.00380 -0.00339 -0.00719 -3.13129 D74 1.02870 -0.00507 -0.00371 -0.00319 -0.00690 1.02180 D75 0.96909 -0.00022 -0.00435 -0.00346 -0.00781 0.96129 D76 -1.06903 -0.00006 -0.00348 -0.00380 -0.00729 -1.07632 D77 3.08377 0.00064 -0.00339 -0.00361 -0.00700 3.07676 D78 0.34926 -0.00450 0.00462 0.00016 0.00476 0.35402 D79 -1.04248 -0.00847 0.00427 0.00015 0.00441 -1.03807 D80 2.55187 -0.00345 0.00494 0.00031 0.00523 2.55710 D81 -1.82352 0.00184 0.00333 0.00029 0.00361 -1.81991 D82 3.06792 -0.00212 0.00298 0.00028 0.00326 3.07119 D83 0.37909 0.00290 0.00366 0.00043 0.00408 0.38317 D84 2.40830 -0.00047 0.00248 0.00055 0.00303 2.41133 D85 1.01656 -0.00444 0.00213 0.00054 0.00268 1.01924 D86 -1.67227 0.00058 0.00280 0.00069 0.00350 -1.66877 D87 1.34913 -0.00705 -0.00704 -0.00274 -0.00977 1.33936 D88 -2.81708 -0.00611 -0.00638 -0.00399 -0.01036 -2.82744 D89 -0.78185 -0.00651 -0.00650 -0.00346 -0.00996 -0.79181 D90 -0.97959 0.00476 -0.00513 -0.00288 -0.00801 -0.98760 D91 1.13738 0.00570 -0.00447 -0.00413 -0.00860 1.12878 D92 -3.11058 0.00531 -0.00459 -0.00360 -0.00820 -3.11878 D93 -3.02836 -0.00060 -0.00634 -0.00236 -0.00870 -3.03706 D94 -0.91138 0.00034 -0.00568 -0.00361 -0.00929 -0.92067 D95 1.12384 -0.00005 -0.00580 -0.00308 -0.00889 1.11495 D96 -0.03944 0.00026 0.00569 0.00396 0.00965 -0.02980 D97 -2.14185 -0.00045 0.00549 0.00488 0.01037 -2.13148 D98 2.08031 -0.00002 0.00513 0.00489 0.01002 2.09033 D99 2.06215 0.00064 0.00627 0.00432 0.01058 2.07273 D100 -0.04026 -0.00007 0.00607 0.00524 0.01131 -0.02895 D101 -2.10128 0.00035 0.00570 0.00525 0.01095 -2.09033 D102 -2.16006 0.00046 0.00597 0.00394 0.00991 -2.15015 D103 2.02071 -0.00025 0.00577 0.00487 0.01064 2.03135 D104 -0.04031 0.00018 0.00541 0.00487 0.01028 -0.03003 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.020275 0.001800 NO RMS Displacement 0.003427 0.001200 NO Predicted change in Energy=-8.942554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524557 -1.636458 1.138090 2 6 0 -0.001959 -0.344110 0.710891 3 6 0 -0.028733 -0.326180 -0.725051 4 6 0 0.497986 -1.610664 -1.195475 5 8 0 0.799236 -2.379656 -0.044005 6 1 0 -1.781926 -0.618555 1.169320 7 1 0 -1.792701 -0.630919 -1.116082 8 8 0 0.725266 -2.137088 -2.269864 9 8 0 0.777875 -2.199096 2.187910 10 6 0 -0.227627 1.110360 0.805445 11 6 0 -1.475072 0.469863 1.349166 12 6 0 -1.484586 0.459561 -1.304457 13 6 0 -0.244272 1.134497 -0.769933 14 1 0 -1.491771 0.565414 -2.427366 15 1 0 0.283941 1.902728 -1.336865 16 1 0 0.328928 1.861640 1.370200 17 1 0 -1.468573 0.575627 2.471552 18 6 0 -2.696706 1.221903 0.784666 19 1 0 -2.662046 2.281891 1.146542 20 1 0 -3.633331 0.761055 1.190886 21 6 0 -2.715673 1.195648 -0.731665 22 1 0 -2.721054 2.242295 -1.131362 23 1 0 -3.647299 0.693463 -1.098723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459411 0.000000 3 C 2.343982 1.436304 0.000000 4 C 2.333858 2.342720 1.465821 0.000000 5 O 1.423075 2.314137 2.316489 1.417033 0.000000 6 H 2.521302 1.858430 2.597655 3.431404 3.352020 7 H 3.385570 2.574267 1.832308 2.492679 3.305385 8 O 3.450372 3.553664 2.496868 1.217822 2.240259 9 O 1.217725 2.496136 3.555808 3.445559 2.239308 10 C 2.867305 1.474907 2.108465 3.454586 3.735803 11 C 2.911984 1.800002 2.651029 3.833633 3.902968 12 C 3.794204 2.627870 1.752886 2.868502 3.855611 13 C 3.451064 2.106617 1.477176 2.875403 3.736998 14 H 4.650408 3.591021 2.415221 3.195623 4.427478 15 H 4.325405 3.053412 2.332405 3.522745 4.502869 16 H 3.511244 2.325835 3.050337 4.320667 4.495527 17 H 3.262515 2.469169 3.620036 4.700458 4.494962 18 C 4.321072 3.117612 3.434222 4.706426 5.087193 19 H 5.050541 3.763209 4.152016 5.533790 5.926880 20 H 4.799884 3.826049 4.224455 5.327997 5.571057 21 C 4.692110 3.437451 3.087985 4.291633 5.060659 22 H 5.543386 4.180535 3.743093 5.021118 5.910772 23 H 5.276006 4.199972 3.778004 4.743601 5.507101 6 7 8 9 10 6 H 0.000000 7 H 2.285461 0.000000 8 O 4.518843 3.152763 0.000000 9 O 3.176195 4.470280 4.458515 0.000000 10 C 2.353168 3.028824 4.572904 3.724881 0.000000 11 C 1.145058 2.718465 4.973435 3.592019 1.503990 12 C 2.714833 1.148723 3.543733 4.937996 2.540703 13 C 3.032866 2.373635 3.727341 4.572358 1.575650 14 H 3.797647 1.800344 3.499083 5.839056 3.513700 15 H 4.111647 3.283376 4.169577 5.430742 2.340735 16 H 3.263040 4.110445 5.421898 4.166507 1.092302 17 H 1.794454 3.798937 5.886661 3.581349 2.145180 18 C 2.090949 2.804107 5.685320 5.073957 2.471684 19 H 3.031125 3.789419 6.532465 5.744279 2.723092 20 H 2.309002 3.263068 6.274822 5.405116 3.445200 21 C 2.788721 2.082307 5.031228 5.679180 2.925808 22 H 3.789402 3.019509 5.687909 6.556373 3.354054 23 H 3.216368 2.278996 5.338812 6.225031 3.936218 11 12 13 14 15 11 C 0.000000 12 C 2.653659 0.000000 13 C 2.539130 1.509846 0.000000 14 H 3.777777 1.127910 2.151091 0.000000 15 H 3.515962 2.282865 1.091146 2.476036 0.000000 16 H 2.278574 3.522563 2.331836 4.406432 2.707750 17 H 1.127377 3.777826 3.509768 4.898983 4.397333 18 C 1.541627 2.532752 2.904969 3.492849 3.721380 19 H 2.175640 3.273331 3.291659 4.133843 3.871682 20 H 2.183559 3.306772 3.933191 4.209074 4.799788 21 C 2.528975 1.544503 2.472454 2.184155 3.140687 22 H 3.293480 2.176455 2.737206 2.450039 3.031095 23 H 3.280354 2.185031 3.447202 2.535348 4.119912 16 17 18 19 20 16 H 0.000000 17 H 2.469376 0.000000 18 C 3.147471 2.184392 0.000000 19 H 3.028624 2.468069 1.120594 0.000000 20 H 4.116180 2.522036 1.120118 1.805077 0.000000 21 C 3.759119 3.492890 1.516677 2.170360 2.174206 22 H 3.962966 4.162629 2.170934 2.279013 2.901579 23 H 4.823960 4.184207 2.174863 2.921479 2.290649 21 22 23 21 C 0.000000 22 H 1.120382 0.000000 23 H 1.120199 1.804958 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 -1.615351 1.170429 -0.072511 2 6 0 -0.303852 0.722636 0.385017 3 6 0 -0.297869 -0.713655 0.384348 4 6 0 -1.619301 -1.163407 -0.063057 5 8 0 -2.376048 -0.000021 -0.349152 6 1 0 0.670014 1.155965 -1.137340 7 1 0 0.627799 -1.129102 -1.141396 8 8 0 -2.183818 -2.229000 -0.233128 9 8 0 -2.187072 2.229444 -0.258184 10 6 0 0.940602 0.799620 1.172898 11 6 0 1.289863 1.330041 -0.190428 12 6 0 1.241923 -1.323185 -0.190214 13 6 0 0.942143 -0.775985 1.184682 14 1 0 1.306628 -2.447040 -0.119894 15 1 0 1.162259 -1.342029 2.091183 16 1 0 1.149113 1.365678 2.083516 17 1 0 1.384797 2.451319 -0.121854 18 6 0 2.650306 0.739381 -0.611061 19 1 0 3.431224 1.091500 0.111371 20 1 0 2.927598 1.135422 -1.621469 21 6 0 2.616501 -0.776737 -0.634536 22 1 0 3.400421 -1.186558 0.053048 23 1 0 2.845865 -1.153368 -1.664287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3788363 0.7802402 0.5752854 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 468.5237414949 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) = 0.156445987562 A.U. after 12 cycles Convg = 0.6310D-08 -V/T = 1.0033 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 0.000054248 -0.000116018 -0.000111116 2 6 0.096909897 -0.053622788 -0.041996686 3 6 0.097884475 -0.052461571 0.039047610 4 6 -0.000163060 -0.000021225 -0.000065110 5 8 0.000027313 -0.000075447 0.000084514 6 1 0.000641954 0.000343370 -0.000092993 7 1 -0.000032723 -0.000032031 -0.000074668 8 8 0.000063623 -0.000026534 -0.000026435 9 8 -0.000005554 -0.000009335 0.000041422 10 6 0.000298094 0.000046044 -0.000434061 11 6 -0.097956072 0.053476177 0.042315952 12 6 -0.098202961 0.052676734 -0.038950442 13 6 0.000326656 -0.000058802 0.000238162 14 1 0.000003728 -0.000017519 -0.000024641 15 1 -0.000064700 -0.000015860 -0.000013236 16 1 -0.000076761 -0.000042542 0.000068747 17 1 0.000040770 0.000039073 -0.000010180 18 6 0.000124303 -0.000095859 0.000156498 19 1 -0.000024780 0.000005351 0.000005086 20 1 0.000021007 -0.000016087 0.000007019 21 6 0.000050895 -0.000082377 -0.000153520 22 1 0.000056201 0.000051468 0.000013494 23 1 0.000023448 0.000055779 -0.000025415 ------------------------------------------------------------------- Cartesian Forces: Max 0.098202961 RMS 0.028506718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058965270 RMS 0.008319580 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -1.19D-05 DEPred=-8.94D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 5.43D-02 DXNew= 5.0454D+00 1.6278D-01 Trust test= 1.33D+00 RLast= 5.43D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00202 0.00743 0.00870 0.01175 0.01338 Eigenvalues --- 0.01388 0.02285 0.02699 0.02906 0.03301 Eigenvalues --- 0.03438 0.03697 0.04377 0.04836 0.05082 Eigenvalues --- 0.05179 0.05612 0.05813 0.06002 0.06574 Eigenvalues --- 0.06630 0.07390 0.07510 0.08233 0.08356 Eigenvalues --- 0.08969 0.09277 0.09921 0.11600 0.12967 Eigenvalues --- 0.13587 0.15165 0.15738 0.17380 0.21238 Eigenvalues --- 0.22738 0.24366 0.24951 0.25351 0.27306 Eigenvalues --- 0.30056 0.30651 0.30776 0.30965 0.31000 Eigenvalues --- 0.31018 0.31129 0.32043 0.33544 0.33691 Eigenvalues --- 0.34042 0.34516 0.37657 0.38569 0.42884 Eigenvalues --- 0.43380 0.46778 0.55380 0.69934 0.96964 Eigenvalues --- 1.043811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.19543884D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39539 -0.13966 -0.30068 -0.04225 0.08720 Iteration 1 RMS(Cart)= 0.00276170 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75789 0.00086 -0.00003 0.00059 0.00056 2.75845 R2 2.68922 -0.00200 -0.00021 0.00005 -0.00016 2.68906 R3 2.30117 0.00004 -0.00003 0.00010 0.00007 2.30124 R4 2.71422 -0.00437 -0.00017 0.00021 0.00005 2.71427 R5 3.51192 0.01672 -0.00353 -0.00127 -0.00483 3.50710 R6 2.78717 0.01878 0.00076 -0.00085 -0.00011 2.78706 R7 3.40151 0.05897 0.00000 0.00000 0.00000 3.40151 R8 2.77000 0.00083 -0.00023 0.00040 0.00017 2.77017 R9 3.46256 0.02236 -0.00085 0.00038 -0.00050 3.46206 R10 3.31247 0.05267 0.00000 0.00000 0.00000 3.31248 R11 2.79146 0.02095 0.00045 -0.00094 -0.00052 2.79094 R12 2.67780 -0.00190 0.00007 0.00032 0.00039 2.67820 R13 2.30135 0.00005 -0.00006 0.00012 0.00006 2.30141 R14 4.44684 0.00117 -0.00029 -0.00078 -0.00106 4.44578 R15 2.16385 0.00639 0.00092 -0.00064 0.00028 2.16412 R16 2.17077 0.00712 -0.00010 -0.00034 -0.00045 2.17032 R17 2.84213 0.02274 0.00040 0.00061 0.00099 2.84312 R18 2.97755 0.00312 -0.00082 -0.00023 -0.00105 2.97649 R19 2.06415 -0.00003 0.00010 -0.00010 0.00000 2.06415 R20 2.13043 -0.00001 0.00021 -0.00008 0.00013 2.13056 R21 2.91325 0.00042 -0.00038 -0.00020 -0.00059 2.91267 R22 2.85320 0.02221 0.00002 0.00051 0.00050 2.85369 R23 2.13144 0.00002 0.00011 -0.00008 0.00003 2.13147 R24 2.91869 0.00191 -0.00012 -0.00017 -0.00029 2.91839 R25 2.06197 -0.00004 0.00012 -0.00012 0.00000 2.06197 R26 2.11762 0.00001 0.00003 0.00002 0.00005 2.11767 R27 2.11672 -0.00001 0.00015 -0.00001 0.00014 2.11685 R28 2.86610 0.00366 -0.00001 0.00039 0.00038 2.86648 R29 2.11722 0.00004 -0.00009 0.00019 0.00010 2.11732 R30 2.11687 -0.00004 0.00000 -0.00013 -0.00013 2.11674 A1 1.86393 0.00131 -0.00004 0.00015 0.00011 1.86403 A2 2.39876 -0.00067 -0.00006 -0.00018 -0.00024 2.39852 A3 2.02047 -0.00064 0.00010 0.00004 0.00014 2.02062 A4 1.88644 -0.00039 0.00000 -0.00018 -0.00019 1.88625 A5 1.71385 0.00891 -0.00248 -0.00030 -0.00279 1.71106 A6 2.71334 -0.00068 0.00105 0.00010 0.00116 2.71449 A7 1.80349 0.00029 0.00052 0.00068 0.00120 1.80469 A8 1.61975 0.00162 -0.00025 -0.00008 -0.00033 1.61941 A9 1.87886 -0.00041 0.00008 0.00008 0.00016 1.87901 A10 1.80208 -0.00017 -0.00124 0.00019 -0.00105 1.80103 A11 1.61625 0.00039 0.00000 -0.00005 -0.00005 1.61620 A12 1.70288 0.00924 -0.00068 -0.00018 -0.00088 1.70201 A13 2.71211 0.00047 0.00078 -0.00003 0.00074 2.71286 A14 1.58830 -0.01053 -0.00023 0.00011 -0.00010 1.58820 A15 1.86623 0.00131 -0.00007 0.00000 -0.00007 1.86615 A16 2.38763 -0.00062 0.00025 0.00009 0.00033 2.38797 A17 2.02932 -0.00069 -0.00018 -0.00009 -0.00027 2.02906 A18 1.92895 -0.00181 0.00004 -0.00005 0.00000 1.92894 A19 1.20436 0.02101 0.00125 0.00060 0.00183 1.20618 A20 1.17981 0.01575 0.00034 -0.00008 0.00025 1.18005 A21 1.29753 0.01509 -0.00031 0.00009 -0.00024 1.29728 A22 1.52340 -0.00084 0.00013 0.00004 0.00018 1.52358 A23 2.25680 -0.00482 -0.00107 -0.00002 -0.00109 2.25571 A24 1.73036 0.00061 0.00032 0.00075 0.00107 1.73143 A25 2.43709 -0.00197 -0.00050 -0.00102 -0.00152 2.43557 A26 1.93823 -0.00201 -0.00014 0.00053 0.00038 1.93861 A27 2.12775 -0.00397 0.00023 -0.00081 -0.00058 2.12717 A28 2.10806 0.00148 0.00051 0.00030 0.00081 2.10887 A29 1.82047 0.00139 -0.00053 0.00032 -0.00021 1.82026 A30 1.76585 0.01387 0.00131 0.00017 0.00147 1.76732 A31 1.89145 0.00148 -0.00030 -0.00019 -0.00049 1.89096 A32 1.89351 0.00876 0.00094 0.00056 0.00149 1.89500 A33 1.90007 -0.00176 -0.00003 -0.00012 -0.00014 1.89992 A34 2.19771 -0.01645 -0.00073 -0.00022 -0.00089 2.19681 A35 1.82414 0.00354 -0.00001 0.00032 0.00030 1.82444 A36 1.74956 0.00749 0.00052 0.00029 0.00080 1.75036 A37 1.89203 0.00278 0.00051 -0.00002 0.00049 1.89252 A38 1.88646 0.00559 -0.00054 -0.00049 -0.00104 1.88542 A39 1.89590 -0.00187 0.00036 0.00020 0.00056 1.89646 A40 1.52371 -0.00118 0.00012 0.00008 0.00020 1.52391 A41 1.25412 0.01196 -0.00012 0.00013 0.00000 1.25412 A42 2.26705 -0.00428 0.00028 0.00011 0.00040 2.26745 A43 1.93456 0.00011 -0.00028 0.00002 -0.00025 1.93431 A44 2.12370 0.00193 0.00014 0.00019 0.00032 2.12402 A45 2.12758 -0.00465 -0.00008 -0.00039 -0.00047 2.12711 A46 1.89513 -0.00045 0.00005 0.00001 0.00006 1.89519 A47 1.90617 -0.00016 -0.00019 -0.00020 -0.00039 1.90578 A48 1.94717 0.00100 0.00042 0.00041 0.00082 1.94799 A49 1.87331 0.00015 -0.00029 0.00000 -0.00029 1.87302 A50 1.91731 0.00041 0.00010 -0.00027 -0.00017 1.91714 A51 1.92303 -0.00098 -0.00012 0.00004 -0.00007 1.92296 A52 1.94879 0.00262 -0.00094 0.00014 -0.00081 1.94798 A53 1.89309 -0.00069 0.00008 -0.00030 -0.00022 1.89287 A54 1.90469 -0.00092 0.00039 0.00016 0.00056 1.90524 A55 1.91831 -0.00021 0.00034 -0.00033 0.00001 1.91832 A56 1.92384 -0.00130 0.00030 0.00018 0.00049 1.92433 A57 1.87329 0.00041 -0.00015 0.00014 -0.00001 1.87329 D1 -0.00590 -0.00045 0.00022 -0.00067 -0.00045 -0.00635 D2 1.86134 0.00319 -0.00017 -0.00010 -0.00027 1.86107 D3 -2.57265 -0.00354 -0.00279 0.00012 -0.00267 -2.57532 D4 3.12771 -0.00015 0.00051 0.00047 0.00098 3.12868 D5 -1.28823 0.00349 0.00012 0.00104 0.00115 -1.28708 D6 0.56095 -0.00324 -0.00250 0.00126 -0.00124 0.55971 D7 0.02078 0.00034 -0.00026 0.00055 0.00029 0.02106 D8 -3.11482 0.00011 -0.00048 -0.00030 -0.00078 -3.11560 D9 -0.01035 0.00040 -0.00011 0.00054 0.00043 -0.00992 D10 1.77910 0.01032 -0.00130 0.00044 -0.00087 1.77823 D11 -2.90457 -0.00043 -0.00160 0.00056 -0.00104 -2.90561 D12 -1.81479 -0.00939 0.00241 0.00067 0.00309 -1.81170 D13 -0.02533 0.00053 0.00122 0.00057 0.00178 -0.02355 D14 1.57418 -0.01021 0.00092 0.00068 0.00162 1.57580 D15 2.90321 0.00114 0.00151 0.00031 0.00182 2.90503 D16 -1.59052 0.01106 0.00032 0.00021 0.00051 -1.59001 D17 0.00899 0.00032 0.00002 0.00032 0.00035 0.00934 D18 2.51800 0.00439 0.00188 0.00070 0.00257 2.52057 D19 -1.82992 0.00679 0.00123 0.00058 0.00180 -1.82812 D20 -1.72598 -0.00200 0.00266 -0.00055 0.00211 -1.72387 D21 2.58928 0.00240 0.00280 -0.00108 0.00172 2.59100 D22 0.34549 0.00400 0.00257 -0.00154 0.00103 0.34653 D23 1.95950 -0.00475 -0.00016 0.00022 0.00006 1.95956 D24 -0.00843 -0.00035 -0.00002 -0.00030 -0.00033 -0.00875 D25 -2.25222 0.00125 -0.00025 -0.00076 -0.00101 -2.25323 D26 0.02274 -0.00016 -0.00005 -0.00021 -0.00026 0.02248 D27 -3.11580 0.00040 0.00071 0.00109 0.00181 -3.11399 D28 -1.83700 -0.00331 0.00152 -0.00037 0.00116 -1.83584 D29 1.30765 -0.00275 0.00228 0.00093 0.00322 1.31088 D30 2.53645 0.00147 0.00301 -0.00020 0.00280 2.53925 D31 -0.60209 0.00203 0.00377 0.00110 0.00487 -0.59723 D32 1.86175 -0.00255 0.00121 0.00017 0.00138 1.86313 D33 -2.49784 -0.00025 0.00079 0.00024 0.00104 -2.49679 D34 0.24012 -0.00045 0.00129 0.00019 0.00149 0.24161 D35 -0.00841 -0.00034 -0.00003 -0.00030 -0.00033 -0.00874 D36 -1.98013 0.00137 0.00030 -0.00027 0.00002 -1.98011 D37 2.26450 -0.00154 0.00048 0.00014 0.00062 2.26512 D38 -2.55518 -0.00176 -0.00289 -0.00032 -0.00321 -2.55840 D39 1.75628 -0.00004 -0.00257 -0.00029 -0.00287 1.75342 D40 -0.28227 -0.00296 -0.00239 0.00011 -0.00227 -0.28454 D41 1.79476 -0.00104 -0.00128 -0.00010 -0.00139 1.79338 D42 -0.17696 0.00068 -0.00095 -0.00007 -0.00104 -0.17800 D43 -2.21551 -0.00224 -0.00077 0.00033 -0.00044 -2.21595 D44 -0.02713 -0.00010 0.00019 -0.00022 -0.00002 -0.02715 D45 3.11214 -0.00053 -0.00039 -0.00121 -0.00159 3.11054 D46 -1.92613 0.00249 0.00037 -0.00044 -0.00009 -1.92622 D47 2.38505 -0.00106 0.00009 -0.00048 -0.00040 2.38465 D48 -0.29137 0.00416 -0.00148 -0.00003 -0.00152 -0.29289 D49 1.91083 -0.00182 -0.00132 0.00010 -0.00123 1.90960 D50 -2.40953 -0.00010 -0.00077 0.00051 -0.00025 -2.40978 D51 1.83714 -0.00146 0.00008 0.00081 0.00089 1.83803 D52 -2.38559 0.00212 0.00040 0.00088 0.00127 -2.38432 D53 -3.03655 0.00486 0.00015 0.00071 0.00085 -3.03570 D54 -0.97610 0.00845 0.00046 0.00078 0.00124 -0.97486 D55 -0.37772 -0.00387 0.00150 0.00088 0.00238 -0.37534 D56 1.68273 -0.00029 0.00182 0.00095 0.00277 1.68550 D57 0.00819 0.00027 0.00002 0.00030 0.00032 0.00851 D58 1.21979 0.01276 0.00000 0.00046 0.00045 1.22025 D59 -2.37421 0.00576 -0.00053 -0.00003 -0.00057 -2.37477 D60 -0.88132 -0.00514 0.00128 0.00067 0.00196 -0.87936 D61 0.33028 0.00735 0.00126 0.00084 0.00209 0.33237 D62 3.01946 0.00035 0.00073 0.00035 0.00108 3.02054 D63 -1.24976 -0.01611 0.00028 0.00028 0.00057 -1.24919 D64 -0.03816 -0.00363 0.00026 0.00045 0.00071 -0.03745 D65 2.65103 -0.01063 -0.00027 -0.00005 -0.00031 2.65072 D66 2.36836 -0.00578 -0.00097 0.00047 -0.00050 2.36786 D67 -2.70323 0.00671 -0.00099 0.00063 -0.00036 -2.70359 D68 -0.01404 -0.00029 -0.00152 0.00014 -0.00138 -0.01542 D69 2.87228 0.00675 -0.00354 -0.00261 -0.00616 2.86612 D70 0.83467 0.00691 -0.00311 -0.00250 -0.00563 0.82905 D71 -1.29543 0.00760 -0.00311 -0.00268 -0.00581 -1.30123 D72 -1.09368 -0.00591 -0.00368 -0.00302 -0.00669 -1.10037 D73 -3.13129 -0.00575 -0.00325 -0.00291 -0.00615 -3.13744 D74 1.02180 -0.00506 -0.00325 -0.00309 -0.00634 1.01546 D75 0.96129 -0.00020 -0.00352 -0.00300 -0.00652 0.95477 D76 -1.07632 -0.00004 -0.00309 -0.00289 -0.00599 -1.08231 D77 3.07676 0.00065 -0.00309 -0.00307 -0.00617 3.07060 D78 0.35402 -0.00456 0.00176 0.00018 0.00193 0.35595 D79 -1.03807 -0.00851 0.00156 0.00003 0.00160 -1.03647 D80 2.55710 -0.00348 0.00203 0.00036 0.00238 2.55948 D81 -1.81991 0.00180 0.00184 -0.00009 0.00174 -1.81817 D82 3.07119 -0.00215 0.00164 -0.00023 0.00141 3.07259 D83 0.38317 0.00288 0.00211 0.00009 0.00219 0.38536 D84 2.41133 -0.00055 0.00144 -0.00005 0.00139 2.41272 D85 1.01924 -0.00450 0.00125 -0.00020 0.00106 1.02029 D86 -1.66877 0.00053 0.00171 0.00013 0.00184 -1.66694 D87 1.33936 -0.00704 -0.00473 -0.00243 -0.00715 1.33222 D88 -2.82744 -0.00610 -0.00484 -0.00296 -0.00779 -2.83523 D89 -0.79181 -0.00650 -0.00476 -0.00286 -0.00761 -0.79942 D90 -0.98760 0.00478 -0.00392 -0.00208 -0.00600 -0.99361 D91 1.12878 0.00572 -0.00403 -0.00260 -0.00665 1.12213 D92 -3.11878 0.00532 -0.00395 -0.00251 -0.00647 -3.12525 D93 -3.03706 -0.00058 -0.00441 -0.00190 -0.00631 -3.04337 D94 -0.92067 0.00036 -0.00453 -0.00242 -0.00695 -0.92763 D95 1.11495 -0.00004 -0.00444 -0.00233 -0.00678 1.10818 D96 -0.02980 0.00026 0.00469 0.00338 0.00807 -0.02173 D97 -2.13148 -0.00045 0.00497 0.00389 0.00886 -2.12262 D98 2.09033 -0.00003 0.00476 0.00380 0.00856 2.09889 D99 2.07273 0.00062 0.00509 0.00347 0.00857 2.08130 D100 -0.02895 -0.00009 0.00537 0.00399 0.00936 -0.01959 D101 -2.09033 0.00033 0.00516 0.00390 0.00906 -2.08127 D102 -2.15015 0.00047 0.00473 0.00334 0.00806 -2.14209 D103 2.03135 -0.00024 0.00501 0.00385 0.00885 2.04021 D104 -0.03003 0.00017 0.00480 0.00376 0.00856 -0.02147 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.016766 0.001800 NO RMS Displacement 0.002763 0.001200 NO Predicted change in Energy=-4.599350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524568 -1.635734 1.138337 2 6 0 -0.000995 -0.342792 0.710751 3 6 0 -0.028546 -0.325781 -0.725212 4 6 0 0.496040 -1.611356 -1.195316 5 8 0 0.797218 -2.380088 -0.043398 6 1 0 -1.777280 -0.619432 1.171791 7 1 0 -1.792915 -0.630561 -1.113153 8 8 0 0.723422 -2.138457 -2.269385 9 8 0 0.777131 -2.198197 2.188477 10 6 0 -0.227144 1.111629 0.804012 11 6 0 -1.474344 0.470644 1.349163 12 6 0 -1.484918 0.459210 -1.304337 13 6 0 -0.244092 1.134596 -0.770822 14 1 0 -1.492279 0.562526 -2.427499 15 1 0 0.283209 1.902747 -1.338713 16 1 0 0.329622 1.862687 1.368852 17 1 0 -1.467270 0.578497 2.471414 18 6 0 -2.697925 1.218746 0.784494 19 1 0 -2.669114 2.277682 1.150029 20 1 0 -3.633129 0.752183 1.187653 21 6 0 -2.714584 1.197808 -0.732148 22 1 0 -2.714794 2.245891 -1.128259 23 1 0 -3.647423 0.700774 -1.102908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459708 0.000000 3 C 2.344084 1.436328 0.000000 4 C 2.333955 2.342945 1.465910 0.000000 5 O 1.422989 2.314403 2.316665 1.417241 0.000000 6 H 2.516445 1.855876 2.596714 3.428570 3.347332 7 H 3.383830 2.573016 1.832045 2.491591 3.303636 8 O 3.450340 3.553928 2.497143 1.217851 2.240280 9 O 1.217763 2.496334 3.555931 3.445787 2.239364 10 C 2.867900 1.474850 2.108107 3.454701 3.736243 11 C 2.911517 1.800002 2.650973 3.832951 3.902037 12 C 3.793874 2.627891 1.752887 2.867634 3.854831 13 C 3.451153 2.106378 1.476902 2.875455 3.737175 14 H 4.649216 3.590563 2.414412 3.193345 4.425462 15 H 4.326070 3.053444 2.332361 3.523462 4.503857 16 H 3.511423 2.325197 3.050045 4.321068 4.496024 17 H 3.263025 2.469549 3.620230 4.700527 4.495043 18 C 4.319459 3.117254 3.433710 4.704311 5.084588 19 H 5.051195 3.765463 4.155376 5.535654 5.927440 20 H 4.794896 3.823455 4.220673 5.321174 5.563684 21 C 4.692524 3.437873 3.088070 4.291158 5.060482 22 H 5.540572 4.177073 3.740571 5.019194 5.908539 23 H 5.280906 4.204144 3.780575 4.745817 5.510818 6 7 8 9 10 6 H 0.000000 7 H 2.285025 0.000000 8 O 4.516928 3.153184 0.000000 9 O 3.170357 4.468040 4.458586 0.000000 10 C 2.352606 3.026943 4.573008 3.725622 0.000000 11 C 1.145206 2.716089 4.973075 3.591142 1.504513 12 C 2.716644 1.148483 3.543438 4.937451 2.540232 13 C 3.033319 2.373146 3.727553 4.572511 1.575093 14 H 3.799097 1.800373 3.497090 5.837726 3.513509 15 H 4.112132 3.283111 4.170284 5.431645 2.340427 16 H 3.261714 4.108746 5.422269 4.166873 1.092300 17 H 1.794480 3.796971 5.886947 3.581539 2.145313 18 C 2.092005 2.800008 5.683538 5.071754 2.473179 19 H 3.031355 3.787822 6.534828 5.743560 2.728117 20 H 2.307760 3.254547 6.267890 5.399703 3.446319 21 C 2.793901 2.082684 5.031267 5.679347 2.924820 22 H 3.791996 3.020607 5.687355 6.553182 3.347928 23 H 3.227172 2.282928 5.340992 6.230083 3.937443 11 12 13 14 15 11 C 0.000000 12 C 2.653546 0.000000 13 C 2.539427 1.510110 0.000000 14 H 3.777822 1.127928 2.151700 0.000000 15 H 3.516332 2.282817 1.091147 2.476693 0.000000 16 H 2.278698 3.522533 2.331838 4.407042 2.708259 17 H 1.127443 3.777676 3.509630 4.899002 4.397144 18 C 1.541317 2.532094 2.906439 3.493008 3.723308 19 H 2.175435 3.276137 3.298037 4.138285 3.879513 20 H 2.183049 3.303129 3.932866 4.205773 4.800419 21 C 2.529588 1.544347 2.471603 2.184452 3.138729 22 H 3.290568 2.176196 2.732601 2.452812 3.024907 23 H 3.284491 2.185259 3.446904 2.533437 4.117064 16 17 18 19 20 16 H 0.000000 17 H 2.468523 0.000000 18 C 3.149948 2.184062 0.000000 19 H 3.035214 2.465302 1.120621 0.000000 20 H 4.119399 2.523719 1.120190 1.804963 0.000000 21 C 3.758118 3.493157 1.516878 2.170434 2.174383 22 H 3.956119 4.158624 2.171160 2.278967 2.904815 23 H 4.824575 4.188531 2.175346 2.918810 2.291182 21 22 23 21 C 0.000000 22 H 1.120438 0.000000 23 H 1.120132 1.804945 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 -1.615501 1.170137 -0.071553 2 6 0 -0.303886 0.722513 0.386754 3 6 0 -0.297598 -0.713800 0.385222 4 6 0 -1.618438 -1.163803 -0.063969 5 8 0 -2.375420 -0.000293 -0.349965 6 1 0 0.665299 1.158511 -1.134713 7 1 0 0.627991 -1.126200 -1.141080 8 8 0 -2.183223 -2.229297 -0.233981 9 8 0 -2.187006 2.229224 -0.257734 10 6 0 0.941061 0.798798 1.173818 11 6 0 1.289189 1.330463 -0.189890 12 6 0 1.241991 -1.322663 -0.190596 13 6 0 0.942465 -0.776255 1.184960 14 1 0 1.305301 -2.446712 -0.121844 15 1 0 1.163596 -1.342988 2.090784 16 1 0 1.149377 1.365225 2.084249 17 1 0 1.384958 2.451642 -0.119794 18 6 0 2.648006 0.740003 -0.614895 19 1 0 3.432166 1.096126 0.102084 20 1 0 2.919542 1.132919 -1.628162 21 6 0 2.617181 -0.776457 -0.632772 22 1 0 3.399204 -1.182203 0.059463 23 1 0 2.850944 -1.157014 -1.660014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3784484 0.7804243 0.5754479 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 468.5353289158 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) = 0.156440982332 A.U. after 12 cycles Convg = 0.7655D-08 -V/T = 1.0033 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 -0.000041662 -0.000050921 -0.000118205 2 6 0.097069857 -0.053938356 -0.042112323 3 6 0.098037703 -0.052860765 0.039033345 4 6 0.000078408 0.000070938 0.000010332 5 8 -0.000032437 0.000052144 0.000040999 6 1 0.000388672 0.000455941 -0.000053386 7 1 -0.000202577 -0.000090957 -0.000092420 8 8 -0.000040527 0.000011749 0.000062785 9 8 0.000017542 0.000050566 -0.000034248 10 6 0.000060161 0.000063666 0.000033966 11 6 -0.097536300 0.053402565 0.042244399 12 6 -0.098073514 0.052728849 -0.038973002 13 6 0.000159261 0.000127464 -0.000068801 14 1 -0.000000020 0.000029111 0.000020175 15 1 -0.000033067 -0.000024152 -0.000010538 16 1 -0.000092142 0.000032566 0.000029624 17 1 0.000023667 0.000032427 -0.000040117 18 6 0.000055240 -0.000050891 0.000052934 19 1 -0.000008102 0.000001855 -0.000018747 20 1 0.000033292 -0.000008669 -0.000016959 21 6 0.000081055 -0.000087952 -0.000024252 22 1 0.000032199 0.000029031 0.000025188 23 1 0.000023288 0.000023791 0.000009252 ------------------------------------------------------------------- Cartesian Forces: Max 0.098073514 RMS 0.028514569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058885607 RMS 0.008318178 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -5.01D-06 DEPred=-4.60D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 4.13D-02 DXNew= 5.0454D+00 1.2385D-01 Trust test= 1.09D+00 RLast= 4.13D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00185 0.00764 0.00884 0.01190 0.01351 Eigenvalues --- 0.01422 0.01978 0.02516 0.02881 0.03287 Eigenvalues --- 0.03484 0.03784 0.04309 0.04686 0.05081 Eigenvalues --- 0.05196 0.05604 0.05814 0.05860 0.06552 Eigenvalues --- 0.06837 0.07335 0.07473 0.08250 0.08357 Eigenvalues --- 0.09011 0.09295 0.10028 0.11714 0.13038 Eigenvalues --- 0.13802 0.15232 0.15971 0.17180 0.20641 Eigenvalues --- 0.22840 0.24786 0.24950 0.25449 0.27898 Eigenvalues --- 0.30188 0.30660 0.30859 0.30949 0.30996 Eigenvalues --- 0.31034 0.31320 0.31844 0.33542 0.33694 Eigenvalues --- 0.34139 0.34694 0.37657 0.38116 0.42844 Eigenvalues --- 0.43955 0.45928 0.55545 0.69771 0.96967 Eigenvalues --- 1.047481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.18537965D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07220 0.23651 -0.37452 -0.02972 0.09554 Iteration 1 RMS(Cart)= 0.00115498 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000436 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75845 0.00067 0.00004 -0.00010 -0.00007 2.75838 R2 2.68906 -0.00206 -0.00016 -0.00013 -0.00028 2.68878 R3 2.30124 -0.00005 0.00002 -0.00005 -0.00003 2.30121 R4 2.71427 -0.00437 -0.00006 -0.00001 -0.00007 2.71419 R5 3.50710 0.01682 -0.00249 -0.00025 -0.00275 3.50435 R6 2.78706 0.01892 0.00040 0.00023 0.00061 2.78768 R7 3.40151 0.05889 0.00000 0.00000 0.00000 3.40151 R8 2.77017 0.00065 -0.00011 -0.00014 -0.00024 2.76992 R9 3.46206 0.02244 -0.00101 0.00085 -0.00020 3.46186 R10 3.31248 0.05272 0.00000 0.00000 0.00000 3.31247 R11 2.79094 0.02112 0.00015 0.00003 0.00014 2.79108 R12 2.67820 -0.00203 -0.00001 0.00001 0.00000 2.67820 R13 2.30141 -0.00007 -0.00001 -0.00005 -0.00006 2.30135 R14 4.44578 0.00116 -0.00076 -0.00039 -0.00116 4.44462 R15 2.16412 0.00648 -0.00001 -0.00054 -0.00056 2.16357 R16 2.17032 0.00724 -0.00014 -0.00014 -0.00029 2.17003 R17 2.84312 0.02252 0.00042 -0.00005 0.00035 2.84347 R18 2.97649 0.00332 -0.00050 0.00023 -0.00028 2.97622 R19 2.06415 -0.00001 -0.00002 0.00004 0.00001 2.06416 R20 2.13056 -0.00004 -0.00003 -0.00002 -0.00005 2.13051 R21 2.91267 0.00046 -0.00043 -0.00002 -0.00045 2.91221 R22 2.85369 0.02211 0.00012 0.00020 0.00029 2.85398 R23 2.13147 -0.00002 0.00005 -0.00007 -0.00001 2.13146 R24 2.91839 0.00192 -0.00032 -0.00005 -0.00037 2.91802 R25 2.06197 -0.00003 0.00008 -0.00011 -0.00003 2.06194 R26 2.11767 0.00000 0.00014 -0.00012 0.00001 2.11768 R27 2.11685 -0.00003 0.00009 -0.00012 -0.00003 2.11682 R28 2.86648 0.00353 -0.00001 0.00002 0.00000 2.86649 R29 2.11732 0.00002 0.00003 0.00007 0.00010 2.11742 R30 2.11674 -0.00003 0.00002 -0.00015 -0.00013 2.11661 A1 1.86403 0.00131 0.00006 0.00007 0.00012 1.86416 A2 2.39852 -0.00067 -0.00008 -0.00015 -0.00023 2.39829 A3 2.02062 -0.00063 0.00002 0.00008 0.00010 2.02072 A4 1.88625 -0.00042 -0.00010 -0.00005 -0.00014 1.88611 A5 1.71106 0.00902 -0.00060 0.00005 -0.00056 1.71050 A6 2.71449 -0.00072 0.00037 -0.00004 0.00034 2.71484 A7 1.80469 0.00029 0.00005 0.00048 0.00053 1.80522 A8 1.61941 0.00168 -0.00018 0.00003 -0.00016 1.61926 A9 1.87901 -0.00039 0.00006 0.00002 0.00009 1.87910 A10 1.80103 -0.00019 0.00042 -0.00017 0.00024 1.80127 A11 1.61620 0.00041 0.00001 0.00005 0.00007 1.61626 A12 1.70201 0.00931 -0.00045 0.00025 -0.00022 1.70178 A13 2.71286 0.00043 -0.00001 -0.00010 -0.00010 2.71275 A14 1.58820 -0.01058 0.00017 -0.00013 0.00006 1.58826 A15 1.86615 0.00129 -0.00002 0.00001 -0.00002 1.86614 A16 2.38797 -0.00064 0.00012 0.00000 0.00012 2.38808 A17 2.02906 -0.00066 -0.00010 0.00000 -0.00010 2.02896 A18 1.92894 -0.00179 -0.00001 -0.00005 -0.00005 1.92889 A19 1.20618 0.02092 0.00096 0.00019 0.00113 1.20731 A20 1.18005 0.01574 0.00040 -0.00028 0.00011 1.18016 A21 1.29728 0.01508 -0.00022 -0.00002 -0.00026 1.29703 A22 1.52358 -0.00088 0.00009 -0.00010 -0.00001 1.52357 A23 2.25571 -0.00476 -0.00033 0.00050 0.00017 2.25588 A24 1.73143 0.00060 0.00003 0.00039 0.00042 1.73185 A25 2.43557 -0.00196 -0.00030 -0.00055 -0.00085 2.43473 A26 1.93861 -0.00201 -0.00004 0.00033 0.00029 1.93890 A27 2.12717 -0.00394 -0.00016 -0.00057 -0.00073 2.12645 A28 2.10887 0.00146 0.00039 0.00009 0.00048 2.10935 A29 1.82026 0.00138 0.00006 0.00028 0.00034 1.82060 A30 1.76732 0.01373 0.00070 -0.00028 0.00040 1.76773 A31 1.89096 0.00146 -0.00012 -0.00017 -0.00029 1.89067 A32 1.89500 0.00871 0.00034 0.00013 0.00046 1.89546 A33 1.89992 -0.00174 0.00015 -0.00008 0.00007 1.90000 A34 2.19681 -0.01638 -0.00029 0.00029 0.00004 2.19685 A35 1.82444 0.00353 -0.00037 0.00036 -0.00002 1.82442 A36 1.75036 0.00745 0.00086 -0.00016 0.00068 1.75104 A37 1.89252 0.00276 -0.00005 -0.00007 -0.00013 1.89239 A38 1.88542 0.00558 -0.00013 -0.00049 -0.00062 1.88480 A39 1.89646 -0.00185 0.00007 0.00006 0.00013 1.89658 A40 1.52391 -0.00121 0.00008 0.00002 0.00010 1.52401 A41 1.25412 0.01197 -0.00007 -0.00004 -0.00011 1.25401 A42 2.26745 -0.00427 0.00009 0.00010 0.00020 2.26765 A43 1.93431 0.00007 0.00006 -0.00011 -0.00004 1.93426 A44 2.12402 0.00195 0.00015 0.00013 0.00029 2.12431 A45 2.12711 -0.00464 -0.00029 -0.00011 -0.00039 2.12671 A46 1.89519 -0.00044 0.00008 0.00008 0.00016 1.89535 A47 1.90578 -0.00016 0.00000 -0.00013 -0.00013 1.90565 A48 1.94799 0.00100 0.00014 0.00019 0.00034 1.94833 A49 1.87302 0.00016 -0.00007 0.00005 -0.00002 1.87300 A50 1.91714 0.00041 -0.00013 -0.00014 -0.00027 1.91688 A51 1.92296 -0.00100 -0.00003 -0.00006 -0.00009 1.92287 A52 1.94798 0.00265 -0.00013 0.00015 0.00003 1.94801 A53 1.89287 -0.00069 -0.00009 -0.00009 -0.00018 1.89270 A54 1.90524 -0.00092 0.00023 0.00008 0.00030 1.90555 A55 1.91832 -0.00023 -0.00016 -0.00019 -0.00036 1.91796 A56 1.92433 -0.00132 0.00016 -0.00005 0.00011 1.92445 A57 1.87329 0.00042 0.00000 0.00010 0.00010 1.87339 D1 -0.00635 -0.00046 0.00007 -0.00022 -0.00015 -0.00650 D2 1.86107 0.00322 -0.00013 0.00031 0.00018 1.86125 D3 -2.57532 -0.00354 -0.00017 0.00000 -0.00016 -2.57548 D4 3.12868 -0.00018 -0.00076 -0.00041 -0.00117 3.12751 D5 -1.28708 0.00350 -0.00096 0.00012 -0.00084 -1.28793 D6 0.55971 -0.00326 -0.00100 -0.00019 -0.00118 0.55853 D7 0.02106 0.00035 -0.00001 0.00021 0.00021 0.02127 D8 -3.11560 0.00014 0.00062 0.00036 0.00098 -3.11462 D9 -0.00992 0.00039 -0.00011 0.00014 0.00004 -0.00988 D10 1.77823 0.01039 -0.00042 0.00036 -0.00009 1.77814 D11 -2.90561 -0.00040 -0.00022 0.00022 0.00000 -2.90561 D12 -1.81170 -0.00952 0.00056 -0.00009 0.00049 -1.81121 D13 -0.02355 0.00048 0.00025 0.00013 0.00036 -0.02318 D14 1.57580 -0.01031 0.00045 -0.00001 0.00045 1.57625 D15 2.90503 0.00111 0.00017 0.00005 0.00022 2.90524 D16 -1.59001 0.01111 -0.00015 0.00026 0.00009 -1.58992 D17 0.00934 0.00032 0.00006 0.00012 0.00018 0.00951 D18 2.52057 0.00434 0.00064 0.00017 0.00080 2.52137 D19 -1.82812 0.00676 0.00037 0.00025 0.00061 -1.82751 D20 -1.72387 -0.00199 0.00012 0.00005 0.00018 -1.72369 D21 2.59100 0.00239 0.00016 -0.00033 -0.00018 2.59082 D22 0.34653 0.00402 -0.00030 -0.00064 -0.00095 0.34558 D23 1.95956 -0.00473 -0.00009 0.00027 0.00019 1.95975 D24 -0.00875 -0.00035 -0.00005 -0.00011 -0.00017 -0.00892 D25 -2.25323 0.00128 -0.00051 -0.00043 -0.00093 -2.25417 D26 0.02248 -0.00015 0.00010 -0.00001 0.00009 0.02257 D27 -3.11399 0.00037 -0.00018 -0.00040 -0.00058 -3.11457 D28 -1.83584 -0.00331 -0.00019 0.00008 -0.00011 -1.83595 D29 1.31088 -0.00279 -0.00048 -0.00031 -0.00078 1.31010 D30 2.53925 0.00147 0.00045 -0.00007 0.00037 2.53961 D31 -0.59723 0.00199 0.00017 -0.00046 -0.00030 -0.59753 D32 1.86313 -0.00256 -0.00038 0.00031 -0.00007 1.86306 D33 -2.49679 -0.00024 -0.00035 0.00037 0.00001 -2.49678 D34 0.24161 -0.00048 -0.00046 0.00030 -0.00016 0.24145 D35 -0.00874 -0.00035 -0.00005 -0.00011 -0.00017 -0.00891 D36 -1.98011 0.00140 -0.00010 0.00000 -0.00011 -1.98022 D37 2.26512 -0.00155 0.00031 0.00017 0.00048 2.26560 D38 -2.55840 -0.00176 -0.00039 -0.00006 -0.00045 -2.55884 D39 1.75342 -0.00002 -0.00044 0.00006 -0.00039 1.75303 D40 -0.28454 -0.00296 -0.00002 0.00022 0.00021 -0.28433 D41 1.79338 -0.00106 0.00037 -0.00029 0.00008 1.79346 D42 -0.17800 0.00068 0.00032 -0.00017 0.00014 -0.17785 D43 -2.21595 -0.00226 0.00074 -0.00001 0.00073 -2.21522 D44 -0.02715 -0.00011 -0.00006 -0.00013 -0.00018 -0.02733 D45 3.11054 -0.00050 0.00016 0.00017 0.00033 3.11087 D46 -1.92622 0.00246 0.00039 -0.00037 0.00002 -1.92621 D47 2.38465 -0.00107 -0.00005 -0.00027 -0.00032 2.38433 D48 -0.29289 0.00416 0.00062 -0.00041 0.00020 -0.29269 D49 1.90960 -0.00180 -0.00010 0.00012 0.00002 1.90962 D50 -2.40978 -0.00008 0.00016 0.00023 0.00039 -2.40939 D51 1.83803 -0.00143 -0.00010 0.00065 0.00055 1.83858 D52 -2.38432 0.00215 0.00020 0.00054 0.00073 -2.38359 D53 -3.03570 0.00485 -0.00009 0.00041 0.00032 -3.03538 D54 -0.97486 0.00843 0.00022 0.00030 0.00050 -0.97436 D55 -0.37534 -0.00388 0.00043 0.00015 0.00058 -0.37476 D56 1.68550 -0.00031 0.00074 0.00003 0.00077 1.68626 D57 0.00851 0.00026 0.00005 0.00011 0.00016 0.00868 D58 1.22025 0.01275 0.00000 0.00010 0.00009 1.22034 D59 -2.37477 0.00575 -0.00023 -0.00012 -0.00035 -2.37512 D60 -0.87936 -0.00519 0.00074 0.00019 0.00093 -0.87843 D61 0.33237 0.00730 0.00069 0.00018 0.00086 0.33323 D62 3.02054 0.00030 0.00046 -0.00004 0.00042 3.02096 D63 -1.24919 -0.01608 0.00025 0.00024 0.00050 -1.24869 D64 -0.03745 -0.00360 0.00020 0.00023 0.00043 -0.03702 D65 2.65072 -0.01060 -0.00003 0.00001 -0.00001 2.65070 D66 2.36786 -0.00576 -0.00009 0.00071 0.00062 2.36848 D67 -2.70359 0.00673 -0.00014 0.00070 0.00055 -2.70304 D68 -0.01542 -0.00027 -0.00037 0.00048 0.00011 -0.01532 D69 2.86612 0.00671 -0.00059 -0.00154 -0.00213 2.86399 D70 0.82905 0.00686 -0.00055 -0.00157 -0.00212 0.82692 D71 -1.30123 0.00756 -0.00060 -0.00153 -0.00214 -1.30338 D72 -1.10037 -0.00586 -0.00115 -0.00153 -0.00267 -1.10304 D73 -3.13744 -0.00572 -0.00111 -0.00156 -0.00266 -3.14010 D74 1.01546 -0.00501 -0.00116 -0.00152 -0.00268 1.01278 D75 0.95477 -0.00018 -0.00101 -0.00170 -0.00271 0.95206 D76 -1.08231 -0.00004 -0.00097 -0.00173 -0.00270 -1.08501 D77 3.07060 0.00067 -0.00103 -0.00169 -0.00272 3.06788 D78 0.35595 -0.00458 -0.00081 0.00055 -0.00025 0.35569 D79 -1.03647 -0.00850 -0.00085 0.00050 -0.00033 -1.03681 D80 2.55948 -0.00348 -0.00075 0.00065 -0.00010 2.55938 D81 -1.81817 0.00176 0.00007 -0.00018 -0.00012 -1.81829 D82 3.07259 -0.00217 0.00003 -0.00023 -0.00020 3.07240 D83 0.38536 0.00285 0.00013 -0.00008 0.00004 0.38540 D84 2.41272 -0.00058 0.00009 0.00006 0.00014 2.41286 D85 1.02029 -0.00451 0.00005 0.00001 0.00006 1.02036 D86 -1.66694 0.00051 0.00015 0.00015 0.00030 -1.66664 D87 1.33222 -0.00701 -0.00085 -0.00132 -0.00216 1.33005 D88 -2.83523 -0.00608 -0.00120 -0.00153 -0.00271 -2.83794 D89 -0.79942 -0.00646 -0.00113 -0.00142 -0.00253 -0.80196 D90 -0.99361 0.00477 -0.00098 -0.00130 -0.00228 -0.99589 D91 1.12213 0.00570 -0.00132 -0.00150 -0.00283 1.11930 D92 -3.12525 0.00532 -0.00125 -0.00139 -0.00265 -3.12790 D93 -3.04337 -0.00056 -0.00089 -0.00097 -0.00186 -3.04523 D94 -0.92763 0.00037 -0.00123 -0.00118 -0.00241 -0.93004 D95 1.10818 -0.00002 -0.00116 -0.00107 -0.00223 1.10595 D96 -0.02173 0.00024 0.00144 0.00186 0.00331 -0.01843 D97 -2.12262 -0.00047 0.00175 0.00200 0.00375 -2.11887 D98 2.09889 -0.00004 0.00176 0.00203 0.00379 2.10267 D99 2.08130 0.00062 0.00156 0.00199 0.00355 2.08485 D100 -0.01959 -0.00010 0.00186 0.00214 0.00400 -0.01560 D101 -2.08127 0.00033 0.00187 0.00216 0.00403 -2.07724 D102 -2.14209 0.00046 0.00137 0.00194 0.00331 -2.13878 D103 2.04021 -0.00026 0.00167 0.00208 0.00375 2.04396 D104 -0.02147 0.00017 0.00168 0.00211 0.00378 -0.01768 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006902 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-5.036285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524430 -1.635613 1.138385 2 6 0 -0.000954 -0.342643 0.710784 3 6 0 -0.028739 -0.325970 -0.725139 4 6 0 0.495401 -1.611631 -1.195100 5 8 0 0.796511 -2.380277 -0.043104 6 1 0 -1.775459 -0.619385 1.172767 7 1 0 -1.793011 -0.630609 -1.113131 8 8 0 0.722036 -2.139243 -2.269043 9 8 0 0.777915 -2.197424 2.188634 10 6 0 -0.227117 1.112139 0.803532 11 6 0 -1.474142 0.470957 1.349359 12 6 0 -1.485053 0.458986 -1.304451 13 6 0 -0.244018 1.134510 -0.771165 14 1 0 -1.492395 0.562107 -2.427623 15 1 0 0.282948 1.902479 -1.339584 16 1 0 0.329154 1.863429 1.368563 17 1 0 -1.466728 0.579834 2.471480 18 6 0 -2.698342 1.217377 0.784463 19 1 0 -2.671988 2.275966 1.151211 20 1 0 -3.632994 0.748530 1.186207 21 6 0 -2.713891 1.198519 -0.732219 22 1 0 -2.711782 2.247326 -1.126554 23 1 0 -3.647322 0.703857 -1.104453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459672 0.000000 3 C 2.343903 1.436288 0.000000 4 C 2.333790 2.342882 1.465781 0.000000 5 O 1.422839 2.314358 2.316547 1.417243 0.000000 6 H 2.514635 1.854422 2.595991 3.427558 3.345761 7 H 3.383769 2.573142 1.831938 2.491175 3.303320 8 O 3.450110 3.553851 2.497051 1.217822 2.240189 9 O 1.217748 2.496175 3.555714 3.445668 2.239294 10 C 2.868290 1.475175 2.108161 3.454777 3.736519 11 C 2.911432 1.800001 2.651004 3.832825 3.901840 12 C 3.793786 2.627990 1.752886 2.867336 3.854601 13 C 3.451155 2.106474 1.476978 2.875370 3.737178 14 H 4.649083 3.590622 2.414420 3.193053 4.425228 15 H 4.326285 3.053717 2.332526 3.523491 4.504066 16 H 3.512037 2.325596 3.050433 4.321580 4.496695 17 H 3.263442 2.469718 3.620312 4.700668 4.495291 18 C 4.318688 3.116888 3.433307 4.703398 5.083501 19 H 5.051504 3.766365 4.156624 5.536329 5.927687 20 H 4.792765 3.822093 4.218820 5.318330 5.560680 21 C 4.692353 3.437653 3.087742 4.290776 5.060196 22 H 5.538974 4.175205 3.739212 5.018195 5.907343 23 H 5.282704 4.205502 3.781344 4.746774 5.512350 6 7 8 9 10 6 H 0.000000 7 H 2.285993 0.000000 8 O 4.515917 3.152391 0.000000 9 O 3.168898 4.468358 4.458407 0.000000 10 C 2.351993 3.027010 4.573083 3.725829 0.000000 11 C 1.144911 2.716428 4.972844 3.591156 1.504697 12 C 2.717320 1.148329 3.542947 4.937528 2.540197 13 C 3.033204 2.373176 3.727513 4.572367 1.574946 14 H 3.799849 1.800230 3.496590 5.837735 3.513378 15 H 4.112025 3.282898 4.170397 5.431623 2.340459 16 H 3.260690 4.108846 5.422906 4.167065 1.092307 17 H 1.794463 3.797509 5.886988 3.582120 2.145235 18 C 2.091934 2.799204 5.682410 5.071186 2.473538 19 H 3.031053 3.787878 6.535411 5.743631 2.729976 20 H 2.306905 3.251849 6.264525 5.398114 3.446542 21 C 2.795424 2.082984 5.030713 5.679482 2.924044 22 H 3.792309 3.021065 5.686684 6.551661 3.344764 23 H 3.231187 2.284589 5.341421 6.232542 3.937627 11 12 13 14 15 11 C 0.000000 12 C 2.653860 0.000000 13 C 2.539711 1.510263 0.000000 14 H 3.778126 1.127920 2.151731 0.000000 15 H 3.516680 2.282703 1.091133 2.476342 0.000000 16 H 2.278426 3.522614 2.332013 4.407098 2.708823 17 H 1.127415 3.777909 3.509620 4.899202 4.397154 18 C 1.541076 2.531954 2.906983 3.493019 3.724115 19 H 2.175352 3.277271 3.300529 4.139662 3.882680 20 H 2.182730 3.301646 3.932613 4.204365 4.800606 21 C 2.529682 1.544150 2.471009 2.184369 3.137753 22 H 3.288980 2.175930 2.730297 2.453497 3.022037 23 H 3.286054 2.185262 3.446596 2.532702 4.115702 16 17 18 19 20 16 H 0.000000 17 H 2.467637 0.000000 18 C 3.150284 2.183887 0.000000 19 H 3.037150 2.464270 1.120629 0.000000 20 H 4.120057 2.524499 1.120174 1.804942 0.000000 21 C 3.757062 3.493118 1.516879 2.170243 2.174304 22 H 3.952250 4.156506 2.170936 2.278293 2.905836 23 H 4.824187 4.190188 2.175379 2.917332 2.291141 21 22 23 21 C 0.000000 22 H 1.120492 0.000000 23 H 1.120064 1.804999 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 -1.615597 1.169832 -0.071641 2 6 0 -0.303940 0.722584 0.386800 3 6 0 -0.297491 -0.713689 0.385334 4 6 0 -1.618073 -1.163944 -0.063938 5 8 0 -2.375193 -0.000588 -0.350213 6 1 0 0.663743 1.159235 -1.133662 7 1 0 0.628025 -1.126467 -1.140782 8 8 0 -2.182575 -2.229476 -0.234433 9 8 0 -2.187433 2.228871 -0.256972 10 6 0 0.941362 0.798834 1.173915 11 6 0 1.288971 1.330801 -0.190011 12 6 0 1.242071 -1.322644 -0.190455 13 6 0 0.942578 -0.776071 1.185211 14 1 0 1.305434 -2.446667 -0.121460 15 1 0 1.164000 -1.343003 2.090822 16 1 0 1.150192 1.365776 2.083916 17 1 0 1.385089 2.451887 -0.119359 18 6 0 2.646981 0.740229 -0.616566 19 1 0 3.432542 1.097906 0.098115 20 1 0 2.916213 1.131480 -1.631074 21 6 0 2.617264 -0.776283 -0.631741 22 1 0 3.398497 -1.179857 0.062740 23 1 0 2.853118 -1.158636 -1.657764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3784046 0.7805310 0.5755211 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 468.5461811318 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) = 0.156440210344 A.U. after 11 cycles Convg = 0.4897D-08 -V/T = 1.0033 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 0.000056417 -0.000010210 -0.000017963 2 6 0.097015640 -0.053657729 -0.042146335 3 6 0.098047124 -0.052676362 0.039020873 4 6 0.000040436 0.000012167 -0.000011217 5 8 -0.000005560 -0.000013519 0.000013071 6 1 0.000227675 0.000298576 -0.000029005 7 1 -0.000267115 -0.000132934 -0.000074370 8 8 -0.000005743 -0.000008049 -0.000009082 9 8 -0.000001081 -0.000004133 0.000025930 10 6 0.000012797 -0.000145053 0.000124194 11 6 -0.097276579 0.053502955 0.042172815 12 6 -0.097920574 0.052789140 -0.038985423 13 6 0.000110250 0.000022724 -0.000092782 14 1 -0.000004540 0.000029935 0.000008761 15 1 -0.000004834 -0.000026981 0.000003234 16 1 -0.000052615 0.000019278 -0.000012516 17 1 0.000008577 0.000017460 -0.000015670 18 6 -0.000021121 0.000007251 0.000032052 19 1 -0.000002893 0.000002609 -0.000002720 20 1 0.000007771 -0.000010673 -0.000003785 21 6 0.000025251 -0.000028511 -0.000005890 22 1 0.000010593 0.000011351 0.000003225 23 1 0.000000125 0.000000709 0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.098047124 RMS 0.028482722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058824392 RMS 0.008313525 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 DE= -7.72D-07 DEPred=-5.04D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.63D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00179 0.00727 0.00875 0.01152 0.01322 Eigenvalues --- 0.01413 0.01946 0.02502 0.02907 0.03301 Eigenvalues --- 0.03492 0.03813 0.04373 0.04760 0.05079 Eigenvalues --- 0.05227 0.05603 0.05795 0.05829 0.06502 Eigenvalues --- 0.06899 0.07370 0.07671 0.08263 0.08360 Eigenvalues --- 0.09059 0.09298 0.10045 0.11708 0.13043 Eigenvalues --- 0.13667 0.15226 0.15888 0.17028 0.19653 Eigenvalues --- 0.22764 0.24916 0.25150 0.27107 0.27917 Eigenvalues --- 0.29598 0.30343 0.30679 0.30947 0.31013 Eigenvalues --- 0.31036 0.31190 0.31766 0.33541 0.33707 Eigenvalues --- 0.34228 0.34735 0.37671 0.38516 0.42868 Eigenvalues --- 0.43977 0.46072 0.56380 0.68069 0.96968 Eigenvalues --- 1.054661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.17724385D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51073 -0.34327 -0.34014 0.14226 0.03043 Iteration 1 RMS(Cart)= 0.00067047 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000467 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75838 0.00077 0.00005 0.00008 0.00013 2.75851 R2 2.68878 -0.00196 -0.00011 0.00001 -0.00009 2.68868 R3 2.30121 0.00002 -0.00001 0.00004 0.00003 2.30124 R4 2.71419 -0.00435 0.00001 -0.00004 -0.00003 2.71417 R5 3.50435 0.01690 -0.00144 -0.00005 -0.00151 3.50284 R6 2.78768 0.01877 0.00011 -0.00016 -0.00006 2.78761 R7 3.40151 0.05882 0.00000 0.00000 0.00000 3.40151 R8 2.76992 0.00076 -0.00001 0.00003 0.00002 2.76994 R9 3.46186 0.02247 -0.00023 0.00094 0.00068 3.46254 R10 3.31247 0.05271 0.00000 0.00000 0.00000 3.31247 R11 2.79108 0.02103 -0.00014 -0.00007 -0.00023 2.79085 R12 2.67820 -0.00196 0.00003 0.00004 0.00008 2.67828 R13 2.30135 0.00001 -0.00001 0.00002 0.00000 2.30135 R14 4.44462 0.00119 -0.00085 -0.00019 -0.00104 4.44358 R15 2.16357 0.00661 -0.00051 -0.00012 -0.00064 2.16293 R16 2.17003 0.00728 -0.00013 0.00008 -0.00005 2.16997 R17 2.84347 0.02246 0.00029 -0.00010 0.00017 2.84363 R18 2.97622 0.00334 -0.00009 0.00011 0.00002 2.97624 R19 2.06416 -0.00002 -0.00003 -0.00003 -0.00006 2.06411 R20 2.13051 -0.00001 -0.00005 0.00000 -0.00005 2.13046 R21 2.91221 0.00057 -0.00024 0.00009 -0.00015 2.91206 R22 2.85398 0.02207 0.00027 0.00006 0.00031 2.85429 R23 2.13146 -0.00001 0.00003 -0.00004 -0.00001 2.13145 R24 2.91802 0.00202 -0.00023 0.00006 -0.00017 2.91785 R25 2.06194 -0.00002 -0.00006 0.00000 -0.00006 2.06188 R26 2.11768 0.00000 -0.00001 0.00004 0.00003 2.11771 R27 2.11682 0.00000 -0.00006 0.00007 0.00001 2.11683 R28 2.86649 0.00356 0.00010 -0.00003 0.00007 2.86656 R29 2.11742 0.00001 0.00009 -0.00002 0.00008 2.11750 R30 2.11661 0.00000 -0.00009 0.00006 -0.00003 2.11658 A1 1.86416 0.00128 0.00010 -0.00005 0.00005 1.86420 A2 2.39829 -0.00065 -0.00014 -0.00002 -0.00015 2.39814 A3 2.02072 -0.00063 0.00004 0.00007 0.00010 2.02082 A4 1.88611 -0.00040 -0.00009 0.00004 -0.00005 1.88605 A5 1.71050 0.00902 0.00020 -0.00011 0.00008 1.71058 A6 2.71484 -0.00075 -0.00002 -0.00006 -0.00007 2.71477 A7 1.80522 0.00027 0.00005 0.00026 0.00031 1.80553 A8 1.61926 0.00169 -0.00007 0.00004 -0.00003 1.61923 A9 1.87910 -0.00039 0.00003 0.00000 0.00003 1.87913 A10 1.80127 -0.00020 0.00068 -0.00014 0.00055 1.80182 A11 1.61626 0.00040 0.00003 0.00002 0.00005 1.61631 A12 1.70178 0.00931 -0.00021 0.00013 -0.00010 1.70169 A13 2.71275 0.00042 -0.00022 -0.00001 -0.00022 2.71253 A14 1.58826 -0.01057 0.00021 -0.00009 0.00014 1.58840 A15 1.86614 0.00128 0.00002 -0.00001 0.00000 1.86614 A16 2.38808 -0.00064 0.00004 0.00001 0.00005 2.38813 A17 2.02896 -0.00064 -0.00006 0.00000 -0.00005 2.02891 A18 1.92889 -0.00178 -0.00005 0.00003 -0.00003 1.92886 A19 1.20731 0.02086 0.00062 0.00006 0.00067 1.20798 A20 1.18016 0.01572 0.00010 -0.00034 -0.00025 1.17991 A21 1.29703 0.01510 -0.00011 0.00009 -0.00003 1.29700 A22 1.52357 -0.00087 -0.00002 -0.00001 -0.00003 1.52354 A23 2.25588 -0.00478 0.00025 0.00017 0.00043 2.25631 A24 1.73185 0.00060 0.00013 0.00021 0.00033 1.73218 A25 2.43473 -0.00194 -0.00038 -0.00014 -0.00051 2.43421 A26 1.93890 -0.00201 0.00021 0.00007 0.00028 1.93918 A27 2.12645 -0.00393 -0.00051 -0.00009 -0.00060 2.12585 A28 2.10935 0.00145 0.00024 -0.00009 0.00015 2.10950 A29 1.82060 0.00137 0.00037 0.00001 0.00038 1.82098 A30 1.76773 0.01371 0.00015 0.00005 0.00018 1.76791 A31 1.89067 0.00147 -0.00007 -0.00016 -0.00023 1.89044 A32 1.89546 0.00874 0.00011 0.00019 0.00030 1.89575 A33 1.90000 -0.00176 0.00011 -0.00010 0.00001 1.90001 A34 2.19685 -0.01640 0.00005 0.00033 0.00040 2.19725 A35 1.82442 0.00353 -0.00014 0.00012 -0.00002 1.82439 A36 1.75104 0.00743 0.00051 -0.00018 0.00032 1.75136 A37 1.89239 0.00277 -0.00020 -0.00009 -0.00029 1.89210 A38 1.88480 0.00562 -0.00018 -0.00015 -0.00033 1.88447 A39 1.89658 -0.00187 0.00000 -0.00009 -0.00009 1.89649 A40 1.52401 -0.00122 0.00005 -0.00005 0.00001 1.52402 A41 1.25401 0.01200 -0.00004 0.00003 -0.00002 1.25399 A42 2.26765 -0.00428 0.00007 0.00000 0.00007 2.26772 A43 1.93426 0.00007 0.00006 -0.00010 -0.00003 1.93423 A44 2.12431 0.00195 0.00016 0.00001 0.00017 2.12448 A45 2.12671 -0.00464 -0.00028 0.00008 -0.00020 2.12652 A46 1.89535 -0.00044 0.00005 0.00006 0.00011 1.89547 A47 1.90565 -0.00016 -0.00003 -0.00009 -0.00012 1.90552 A48 1.94833 0.00099 0.00011 0.00001 0.00012 1.94846 A49 1.87300 0.00015 0.00001 0.00003 0.00005 1.87305 A50 1.91688 0.00042 -0.00018 0.00007 -0.00012 1.91676 A51 1.92287 -0.00099 0.00003 -0.00007 -0.00004 1.92282 A52 1.94801 0.00263 0.00021 0.00000 0.00022 1.94822 A53 1.89270 -0.00069 -0.00016 -0.00003 -0.00018 1.89251 A54 1.90555 -0.00091 0.00009 0.00002 0.00011 1.90566 A55 1.91796 -0.00021 -0.00026 0.00002 -0.00024 1.91772 A56 1.92445 -0.00131 0.00004 -0.00002 0.00002 1.92446 A57 1.87339 0.00041 0.00007 0.00000 0.00007 1.87346 D1 -0.00650 -0.00047 -0.00027 -0.00001 -0.00028 -0.00677 D2 1.86125 0.00320 -0.00016 0.00024 0.00008 1.86132 D3 -2.57548 -0.00354 0.00052 -0.00013 0.00040 -2.57508 D4 3.12751 -0.00016 -0.00029 -0.00010 -0.00039 3.12713 D5 -1.28793 0.00350 -0.00018 0.00015 -0.00003 -1.28796 D6 0.55853 -0.00324 0.00050 -0.00022 0.00028 0.55882 D7 0.02127 0.00035 0.00024 0.00001 0.00025 0.02152 D8 -3.11462 0.00012 0.00026 0.00007 0.00033 -3.11429 D9 -0.00988 0.00040 0.00020 0.00001 0.00020 -0.00968 D10 1.77814 0.01040 0.00023 0.00009 0.00031 1.77845 D11 -2.90561 -0.00038 0.00050 0.00000 0.00049 -2.90512 D12 -1.81121 -0.00950 -0.00001 0.00002 0.00001 -1.81119 D13 -0.02318 0.00050 0.00002 0.00010 0.00012 -0.02306 D14 1.57625 -0.01028 0.00028 0.00001 0.00030 1.57655 D15 2.90524 0.00110 -0.00010 0.00002 -0.00007 2.90517 D16 -1.58992 0.01110 -0.00006 0.00011 0.00004 -1.58988 D17 0.00951 0.00032 0.00020 0.00001 0.00022 0.00973 D18 2.52137 0.00432 0.00006 0.00018 0.00023 2.52161 D19 -1.82751 0.00675 0.00003 0.00025 0.00028 -1.82723 D20 -1.72369 -0.00200 -0.00070 0.00017 -0.00053 -1.72422 D21 2.59082 0.00239 -0.00095 0.00011 -0.00084 2.58998 D22 0.34558 0.00405 -0.00141 0.00015 -0.00127 0.34431 D23 1.95975 -0.00474 0.00006 0.00005 0.00011 1.95986 D24 -0.00892 -0.00035 -0.00019 -0.00001 -0.00020 -0.00912 D25 -2.25417 0.00130 -0.00066 0.00003 -0.00063 -2.25480 D26 0.02257 -0.00016 -0.00005 0.00000 -0.00005 0.02252 D27 -3.11457 0.00038 0.00013 -0.00029 -0.00016 -3.11473 D28 -1.83595 -0.00331 -0.00071 0.00010 -0.00061 -1.83656 D29 1.31010 -0.00278 -0.00053 -0.00019 -0.00072 1.30938 D30 2.53961 0.00145 -0.00056 0.00003 -0.00053 2.53909 D31 -0.59753 0.00199 -0.00038 -0.00026 -0.00064 -0.59816 D32 1.86306 -0.00256 -0.00049 0.00011 -0.00038 1.86268 D33 -2.49678 -0.00023 -0.00037 0.00012 -0.00026 -2.49704 D34 0.24145 -0.00047 -0.00060 0.00012 -0.00048 0.24097 D35 -0.00891 -0.00035 -0.00019 -0.00001 -0.00020 -0.00911 D36 -1.98022 0.00140 -0.00024 0.00008 -0.00017 -1.98039 D37 2.26560 -0.00157 0.00015 -0.00005 0.00011 2.26571 D38 -2.55884 -0.00175 0.00028 -0.00004 0.00024 -2.55861 D39 1.75303 -0.00001 0.00023 0.00005 0.00027 1.75331 D40 -0.28433 -0.00297 0.00062 -0.00008 0.00055 -0.28379 D41 1.79346 -0.00107 0.00051 -0.00015 0.00036 1.79381 D42 -0.17785 0.00068 0.00046 -0.00006 0.00039 -0.17746 D43 -2.21522 -0.00229 0.00085 -0.00019 0.00066 -2.21455 D44 -0.02733 -0.00010 -0.00012 0.00000 -0.00013 -0.02745 D45 3.11087 -0.00052 -0.00026 0.00022 -0.00004 3.11083 D46 -1.92621 0.00246 0.00008 -0.00012 -0.00004 -1.92625 D47 2.38433 -0.00104 -0.00021 -0.00003 -0.00024 2.38409 D48 -0.29269 0.00416 0.00077 -0.00020 0.00056 -0.29213 D49 1.90962 -0.00180 0.00036 0.00007 0.00044 1.91006 D50 -2.40939 -0.00009 0.00050 -0.00005 0.00045 -2.40894 D51 1.83858 -0.00144 0.00016 0.00026 0.00043 1.83901 D52 -2.38359 0.00213 0.00032 0.00016 0.00048 -2.38311 D53 -3.03538 0.00486 0.00002 0.00027 0.00028 -3.03509 D54 -0.97436 0.00843 0.00018 0.00017 0.00033 -0.97403 D55 -0.37476 -0.00388 -0.00001 0.00002 0.00001 -0.37475 D56 1.68626 -0.00031 0.00014 -0.00008 0.00006 1.68632 D57 0.00868 0.00026 0.00018 0.00001 0.00020 0.00887 D58 1.22034 0.01278 0.00016 0.00004 0.00018 1.22052 D59 -2.37512 0.00578 -0.00005 0.00005 -0.00001 -2.37513 D60 -0.87843 -0.00521 0.00050 0.00002 0.00053 -0.87790 D61 0.33323 0.00730 0.00048 0.00004 0.00051 0.33375 D62 3.02096 0.00030 0.00027 0.00005 0.00032 3.02128 D63 -1.24869 -0.01612 0.00035 -0.00007 0.00029 -1.24840 D64 -0.03702 -0.00361 0.00032 -0.00005 0.00028 -0.03675 D65 2.65070 -0.01061 0.00011 -0.00004 0.00008 2.65079 D66 2.36848 -0.00579 0.00062 0.00017 0.00080 2.36928 D67 -2.70304 0.00673 0.00059 0.00020 0.00079 -2.70225 D68 -0.01532 -0.00027 0.00038 0.00021 0.00059 -0.01472 D69 2.86399 0.00669 -0.00032 -0.00086 -0.00118 2.86281 D70 0.82692 0.00684 -0.00035 -0.00088 -0.00123 0.82569 D71 -1.30338 0.00755 -0.00044 -0.00073 -0.00117 -1.30455 D72 -1.10304 -0.00587 -0.00087 -0.00072 -0.00158 -1.10461 D73 -3.14010 -0.00572 -0.00090 -0.00074 -0.00163 3.14146 D74 1.01278 -0.00501 -0.00099 -0.00059 -0.00157 1.01121 D75 0.95206 -0.00018 -0.00083 -0.00085 -0.00168 0.95038 D76 -1.08501 -0.00003 -0.00086 -0.00088 -0.00173 -1.08674 D77 3.06788 0.00068 -0.00095 -0.00072 -0.00167 3.06620 D78 0.35569 -0.00457 -0.00093 0.00030 -0.00062 0.35507 D79 -1.03681 -0.00850 -0.00095 0.00031 -0.00064 -1.03744 D80 2.55938 -0.00348 -0.00088 0.00032 -0.00056 2.55883 D81 -1.81829 0.00177 -0.00055 -0.00008 -0.00063 -1.81891 D82 3.07240 -0.00216 -0.00057 -0.00008 -0.00064 3.07176 D83 0.38540 0.00285 -0.00049 -0.00006 -0.00056 0.38484 D84 2.41286 -0.00057 -0.00034 0.00015 -0.00018 2.41268 D85 1.02036 -0.00450 -0.00036 0.00015 -0.00020 1.02016 D86 -1.66664 0.00051 -0.00028 0.00017 -0.00012 -1.66676 D87 1.33005 -0.00700 -0.00022 -0.00039 -0.00060 1.32945 D88 -2.83794 -0.00606 -0.00052 -0.00038 -0.00089 -2.83883 D89 -0.80196 -0.00646 -0.00047 -0.00038 -0.00084 -0.80280 D90 -0.99589 0.00479 -0.00049 -0.00059 -0.00109 -0.99698 D91 1.11930 0.00573 -0.00079 -0.00058 -0.00138 1.11792 D92 -3.12790 0.00533 -0.00075 -0.00058 -0.00133 -3.12923 D93 -3.04523 -0.00056 -0.00016 -0.00036 -0.00052 -3.04574 D94 -0.93004 0.00037 -0.00046 -0.00035 -0.00080 -0.93084 D95 1.10595 -0.00002 -0.00041 -0.00035 -0.00076 1.10519 D96 -0.01843 0.00023 0.00103 0.00077 0.00180 -0.01663 D97 -2.11887 -0.00048 0.00126 0.00079 0.00205 -2.11682 D98 2.10267 -0.00005 0.00131 0.00078 0.00210 2.10477 D99 2.08485 0.00061 0.00105 0.00089 0.00194 2.08679 D100 -0.01560 -0.00010 0.00128 0.00091 0.00219 -0.01340 D101 -2.07724 0.00032 0.00133 0.00091 0.00224 -2.07500 D102 -2.13878 0.00045 0.00097 0.00093 0.00190 -2.13688 D103 2.04396 -0.00026 0.00121 0.00095 0.00215 2.04611 D104 -0.01768 0.00017 0.00125 0.00094 0.00220 -0.01549 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003736 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-7.786996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524684 -1.635486 1.138491 2 6 0 -0.001062 -0.342611 0.710810 3 6 0 -0.029028 -0.326167 -0.725099 4 6 0 0.495065 -1.611894 -1.194963 5 8 0 0.796415 -2.380382 -0.042874 6 1 0 -1.774593 -0.619192 1.173422 7 1 0 -1.793520 -0.630704 -1.113874 8 8 0 0.721454 -2.139746 -2.268841 9 8 0 0.778685 -2.196876 2.188862 10 6 0 -0.227117 1.112170 0.803308 11 6 0 -1.474108 0.471094 1.349580 12 6 0 -1.485206 0.458852 -1.304668 13 6 0 -0.243889 1.134241 -0.771406 14 1 0 -1.492531 0.562492 -2.427789 15 1 0 0.283099 1.901966 -1.340073 16 1 0 0.328645 1.863769 1.368372 17 1 0 -1.466426 0.580713 2.471600 18 6 0 -2.698644 1.216685 0.784535 19 1 0 -2.673608 2.275091 1.151948 20 1 0 -3.632998 0.746553 1.185481 21 6 0 -2.713502 1.198917 -0.732204 22 1 0 -2.710052 2.248135 -1.125557 23 1 0 -3.647304 0.705600 -1.105241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459742 0.000000 3 C 2.343903 1.436275 0.000000 4 C 2.333761 2.342903 1.465790 0.000000 5 O 1.422789 2.314415 2.316589 1.417284 0.000000 6 H 2.514110 1.853623 2.595619 3.427251 3.345331 7 H 3.384791 2.573981 1.832299 2.491372 3.303964 8 O 3.450059 3.553877 2.497085 1.217823 2.240191 9 O 1.217766 2.496185 3.555716 3.445710 2.239338 10 C 2.868304 1.475142 2.108098 3.454730 3.736517 11 C 2.911599 1.800002 2.651070 3.832908 3.901937 12 C 3.794066 2.628151 1.752886 2.867315 3.854759 13 C 3.451058 2.106424 1.476856 2.875189 3.737053 14 H 4.649583 3.590891 2.414687 3.193486 4.425788 15 H 4.326108 3.053685 2.332422 3.523237 4.503856 16 H 3.512273 2.325770 3.050634 4.321876 4.497025 17 H 3.263930 2.469859 3.620418 4.700921 4.495677 18 C 4.318566 3.116695 3.433109 4.703089 5.083201 19 H 5.051918 3.766892 4.157361 5.536889 5.928076 20 H 4.791936 3.821329 4.217777 5.316925 5.559341 21 C 4.692462 3.437431 3.087448 4.290654 5.060245 22 H 5.538226 4.174067 3.738354 5.017711 5.906833 23 H 5.283986 4.206171 3.781663 4.747426 5.513488 6 7 8 9 10 6 H 0.000000 7 H 2.287403 0.000000 8 O 4.515695 3.152182 0.000000 9 O 3.168506 4.469587 4.458436 0.000000 10 C 2.351442 3.027675 4.573056 3.725746 0.000000 11 C 1.144573 2.717460 4.972921 3.591313 1.504785 12 C 2.717876 1.148300 3.542837 4.937899 2.540310 13 C 3.033140 2.373535 3.727357 4.572219 1.574958 14 H 3.800613 1.800190 3.497011 5.838322 3.513319 15 H 4.111933 3.282975 4.170156 5.431344 2.340551 16 H 3.259864 4.109444 5.423260 4.167082 1.092277 17 H 1.794438 3.798704 5.887232 3.582662 2.145119 18 C 2.091781 2.799295 5.682060 5.071129 2.473807 19 H 3.030770 3.788423 6.535980 5.743867 2.731164 20 H 2.306313 3.250777 6.262932 5.397546 3.446703 21 C 2.796155 2.083159 5.030592 5.679737 2.923600 22 H 3.792354 3.021238 5.686461 6.550937 3.343038 23 H 3.233331 2.285235 5.341911 6.234169 3.937707 11 12 13 14 15 11 C 0.000000 12 C 2.654299 0.000000 13 C 2.540036 1.510425 0.000000 14 H 3.778520 1.127917 2.151652 0.000000 15 H 3.517017 2.282703 1.091100 2.475919 0.000000 16 H 2.278117 3.522640 2.332093 4.406909 2.709098 17 H 1.127389 3.778281 3.509713 4.899493 4.397204 18 C 1.540997 2.532096 2.907502 3.493094 3.724830 19 H 2.175377 3.278107 3.302176 4.140345 3.884779 20 H 2.182571 3.301004 3.932654 4.203713 4.800960 21 C 2.529753 1.544061 2.470771 2.184220 3.137419 22 H 3.288121 2.175744 2.729128 2.453479 3.020729 23 H 3.286932 2.185252 3.446507 2.532324 4.115155 16 17 18 19 20 16 H 0.000000 17 H 2.466907 0.000000 18 C 3.150248 2.183806 0.000000 19 H 3.038017 2.463674 1.120644 0.000000 20 H 4.120223 2.525003 1.120178 1.804988 0.000000 21 C 3.756210 3.493099 1.516916 2.170201 2.174309 22 H 3.949823 4.155291 2.170822 2.277956 2.906453 23 H 4.823722 4.191136 2.175412 2.916554 2.291132 21 22 23 21 C 0.000000 22 H 1.120534 0.000000 23 H 1.120046 1.805067 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 -1.615775 1.169692 -0.071587 2 6 0 -0.303902 0.722612 0.386622 3 6 0 -0.297340 -0.713647 0.385188 4 6 0 -1.617886 -1.164056 -0.064066 5 8 0 -2.375176 -0.000756 -0.350315 6 1 0 0.663223 1.159681 -1.133101 7 1 0 0.628435 -1.127445 -1.140930 8 8 0 -2.182283 -2.229628 -0.234669 9 8 0 -2.187754 2.228751 -0.256488 10 6 0 0.941315 0.798933 1.173803 11 6 0 1.288929 1.331082 -0.190148 12 6 0 1.242246 -1.322807 -0.190319 13 6 0 0.942402 -0.775982 1.185348 14 1 0 1.306120 -2.446761 -0.120720 15 1 0 1.163686 -1.342932 2.090942 16 1 0 1.150646 1.366124 2.083498 17 1 0 1.385298 2.452092 -0.119055 18 6 0 2.646602 0.740425 -0.617368 19 1 0 3.432863 1.098998 0.096118 20 1 0 2.914614 1.130700 -1.632580 21 6 0 2.617425 -0.776150 -0.630969 22 1 0 3.398147 -1.178479 0.064876 23 1 0 2.854568 -1.159522 -1.656294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3783439 0.7805554 0.5755166 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 468.5445753565 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) = 0.156439223287 A.U. after 10 cycles Convg = 0.8013D-08 -V/T = 1.0033 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 0.000038455 0.000013706 0.000022541 2 6 0.097064619 -0.053719881 -0.042147476 3 6 0.098065167 -0.052772255 0.038996194 4 6 0.000028360 0.000006035 0.000000723 5 8 -0.000002509 0.000002695 -0.000000422 6 1 0.000119492 0.000122054 -0.000018901 7 1 -0.000241273 -0.000120359 -0.000053020 8 8 -0.000005607 0.000000224 0.000000150 9 8 -0.000009175 0.000004512 -0.000010966 10 6 -0.000052048 -0.000091448 0.000140113 11 6 -0.097144613 0.053645619 0.042110503 12 6 -0.097815447 0.052842728 -0.038954650 13 6 -0.000001587 0.000029203 -0.000087168 14 1 -0.000003874 0.000010180 -0.000002257 15 1 0.000009346 -0.000009348 0.000004622 16 1 -0.000000402 0.000021135 -0.000022481 17 1 -0.000003014 0.000001771 0.000005881 18 6 -0.000027044 0.000019695 -0.000004784 19 1 -0.000000966 -0.000010093 -0.000000053 20 1 0.000001257 -0.000002216 -0.000002084 21 6 -0.000009616 0.000013355 0.000024110 22 1 -0.000005682 -0.000003251 -0.000004170 23 1 -0.000003842 -0.000004061 0.000003595 ------------------------------------------------------------------- Cartesian Forces: Max 0.098065167 RMS 0.028481426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058808694 RMS 0.008312757 Search for a local minimum. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 DE= -9.87D-07 DEPred=-7.79D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.42D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00181 0.00709 0.00863 0.01164 0.01317 Eigenvalues --- 0.01434 0.01989 0.02520 0.02888 0.03318 Eigenvalues --- 0.03476 0.03710 0.04365 0.04882 0.05042 Eigenvalues --- 0.05198 0.05610 0.05772 0.05886 0.06392 Eigenvalues --- 0.06765 0.07359 0.07645 0.08272 0.08362 Eigenvalues --- 0.09029 0.09273 0.09931 0.11594 0.12394 Eigenvalues --- 0.13533 0.14850 0.15426 0.16779 0.18056 Eigenvalues --- 0.23284 0.24413 0.25000 0.25384 0.27904 Eigenvalues --- 0.28961 0.30416 0.30756 0.30964 0.31015 Eigenvalues --- 0.31041 0.31153 0.32213 0.33542 0.33712 Eigenvalues --- 0.34283 0.34518 0.37656 0.39887 0.42882 Eigenvalues --- 0.44015 0.47867 0.56688 0.65945 0.97007 Eigenvalues --- 1.058091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.17505291D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.84887 -0.99722 0.02715 0.17236 -0.05117 Iteration 1 RMS(Cart)= 0.00034015 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000411 Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75851 0.00074 0.00006 -0.00006 0.00000 2.75851 R2 2.68868 -0.00196 -0.00003 -0.00002 -0.00005 2.68863 R3 2.30124 -0.00001 0.00003 -0.00004 -0.00002 2.30123 R4 2.71417 -0.00435 -0.00003 0.00000 -0.00003 2.71414 R5 3.50284 0.01693 -0.00052 -0.00029 -0.00083 3.50201 R6 2.78761 0.01881 -0.00008 0.00009 -0.00001 2.78760 R7 3.40151 0.05881 0.00000 0.00000 0.00000 3.40151 R8 2.76994 0.00074 0.00001 -0.00003 -0.00002 2.76993 R9 3.46254 0.02243 0.00066 0.00058 0.00122 3.46376 R10 3.31247 0.05271 0.00000 0.00000 0.00000 3.31247 R11 2.79085 0.02107 -0.00013 0.00008 -0.00007 2.79078 R12 2.67828 -0.00198 0.00003 0.00000 0.00003 2.67831 R13 2.30135 0.00000 0.00000 -0.00001 0.00000 2.30135 R14 4.44358 0.00126 -0.00058 -0.00016 -0.00074 4.44284 R15 2.16293 0.00674 -0.00043 0.00003 -0.00041 2.16252 R16 2.16997 0.00730 0.00003 0.00011 0.00013 2.17010 R17 2.84363 0.02240 0.00000 -0.00005 -0.00008 2.84355 R18 2.97624 0.00332 0.00012 0.00007 0.00019 2.97643 R19 2.06411 0.00000 -0.00004 0.00004 0.00000 2.06410 R20 2.13046 0.00001 -0.00004 0.00005 0.00001 2.13047 R21 2.91206 0.00059 -0.00002 -0.00001 -0.00003 2.91203 R22 2.85429 0.02202 0.00015 -0.00002 0.00011 2.85440 R23 2.13145 0.00000 -0.00001 0.00003 0.00002 2.13147 R24 2.91785 0.00206 -0.00006 0.00009 0.00003 2.91788 R25 2.06188 0.00000 -0.00004 -0.00001 -0.00004 2.06184 R26 2.11771 -0.00001 0.00003 -0.00007 -0.00004 2.11767 R27 2.11683 0.00000 0.00001 -0.00002 -0.00001 2.11682 R28 2.86656 0.00352 0.00000 -0.00001 -0.00002 2.86654 R29 2.11750 0.00000 0.00003 -0.00001 0.00003 2.11753 R30 2.11658 0.00000 0.00001 -0.00002 -0.00001 2.11657 A1 1.86420 0.00128 0.00000 0.00000 0.00001 1.86421 A2 2.39814 -0.00064 -0.00007 0.00001 -0.00006 2.39807 A3 2.02082 -0.00064 0.00007 -0.00001 0.00006 2.02088 A4 1.88605 -0.00039 -0.00001 0.00001 0.00000 1.88606 A5 1.71058 0.00902 0.00025 -0.00003 0.00021 1.71079 A6 2.71477 -0.00075 -0.00015 -0.00004 -0.00019 2.71457 A7 1.80553 0.00026 0.00014 0.00006 0.00020 1.80573 A8 1.61923 0.00168 0.00002 0.00003 0.00005 1.61928 A9 1.87913 -0.00039 0.00000 0.00000 0.00000 1.87913 A10 1.80182 -0.00021 0.00039 -0.00009 0.00030 1.80212 A11 1.61631 0.00040 0.00004 -0.00001 0.00003 1.61634 A12 1.70169 0.00933 0.00004 0.00004 0.00008 1.70176 A13 2.71253 0.00043 -0.00020 0.00005 -0.00015 2.71238 A14 1.58840 -0.01058 0.00008 -0.00007 0.00001 1.58841 A15 1.86614 0.00128 0.00000 -0.00001 -0.00001 1.86613 A16 2.38813 -0.00064 0.00000 0.00001 0.00002 2.38815 A17 2.02891 -0.00064 -0.00001 0.00000 -0.00001 2.02890 A18 1.92886 -0.00177 -0.00001 0.00000 0.00000 1.92886 A19 1.20798 0.02083 0.00026 0.00014 0.00037 1.20835 A20 1.17991 0.01573 -0.00025 -0.00021 -0.00048 1.17943 A21 1.29700 0.01510 0.00002 0.00002 0.00002 1.29702 A22 1.52354 -0.00087 -0.00003 -0.00004 -0.00007 1.52347 A23 2.25631 -0.00479 0.00038 0.00002 0.00041 2.25672 A24 1.73218 0.00059 0.00015 -0.00001 0.00014 1.73232 A25 2.43421 -0.00193 -0.00020 0.00011 -0.00009 2.43413 A26 1.93918 -0.00202 0.00014 -0.00001 0.00013 1.93932 A27 2.12585 -0.00392 -0.00032 0.00011 -0.00020 2.12565 A28 2.10950 0.00144 0.00000 -0.00009 -0.00009 2.10940 A29 1.82098 0.00135 0.00025 -0.00006 0.00019 1.82117 A30 1.76791 0.01370 0.00000 0.00006 0.00004 1.76795 A31 1.89044 0.00147 -0.00013 0.00005 -0.00008 1.89035 A32 1.89575 0.00874 0.00010 0.00010 0.00019 1.89594 A33 1.90001 -0.00177 0.00000 -0.00004 -0.00004 1.89997 A34 2.19725 -0.01640 0.00039 0.00024 0.00065 2.19790 A35 1.82439 0.00353 -0.00002 -0.00009 -0.00011 1.82428 A36 1.75136 0.00743 0.00009 -0.00012 -0.00004 1.75132 A37 1.89210 0.00278 -0.00024 0.00000 -0.00024 1.89186 A38 1.88447 0.00563 -0.00014 -0.00005 -0.00019 1.88427 A39 1.89649 -0.00188 -0.00012 -0.00001 -0.00013 1.89636 A40 1.52402 -0.00122 -0.00002 0.00001 -0.00001 1.52401 A41 1.25399 0.01200 -0.00001 0.00001 -0.00001 1.25398 A42 2.26772 -0.00428 0.00001 -0.00002 -0.00001 2.26771 A43 1.93423 0.00007 -0.00002 -0.00004 -0.00006 1.93417 A44 2.12448 0.00195 0.00008 -0.00002 0.00006 2.12453 A45 2.12652 -0.00464 -0.00006 0.00005 0.00000 2.12652 A46 1.89547 -0.00044 0.00008 -0.00003 0.00005 1.89551 A47 1.90552 -0.00016 -0.00006 -0.00001 -0.00008 1.90545 A48 1.94846 0.00099 0.00000 0.00002 0.00002 1.94848 A49 1.87305 0.00015 0.00006 -0.00003 0.00003 1.87308 A50 1.91676 0.00042 -0.00004 0.00005 0.00001 1.91677 A51 1.92282 -0.00099 -0.00004 0.00001 -0.00003 1.92280 A52 1.94822 0.00261 0.00020 -0.00005 0.00014 1.94837 A53 1.89251 -0.00068 -0.00010 0.00005 -0.00005 1.89246 A54 1.90566 -0.00090 0.00002 -0.00001 0.00001 1.90567 A55 1.91772 -0.00020 -0.00014 0.00009 -0.00005 1.91766 A56 1.92446 -0.00131 -0.00003 -0.00003 -0.00006 1.92441 A57 1.87346 0.00040 0.00004 -0.00004 0.00000 1.87346 D1 -0.00677 -0.00046 -0.00012 -0.00001 -0.00013 -0.00690 D2 1.86132 0.00319 0.00012 0.00005 0.00017 1.86149 D3 -2.57508 -0.00354 0.00044 -0.00005 0.00040 -2.57468 D4 3.12713 -0.00016 -0.00037 0.00025 -0.00012 3.12701 D5 -1.28796 0.00349 -0.00013 0.00031 0.00017 -1.28779 D6 0.55882 -0.00323 0.00019 0.00021 0.00041 0.55923 D7 0.02152 0.00034 0.00012 -0.00004 0.00008 0.02160 D8 -3.11429 0.00012 0.00031 -0.00024 0.00007 -3.11422 D9 -0.00968 0.00040 0.00008 0.00006 0.00013 -0.00955 D10 1.77845 0.01041 0.00027 0.00007 0.00033 1.77878 D11 -2.90512 -0.00039 0.00038 -0.00002 0.00036 -2.90476 D12 -1.81119 -0.00949 -0.00025 0.00006 -0.00018 -1.81137 D13 -0.02306 0.00052 -0.00006 0.00008 0.00002 -0.02304 D14 1.57655 -0.01029 0.00005 -0.00001 0.00005 1.57661 D15 2.90517 0.00110 -0.00020 0.00005 -0.00016 2.90501 D16 -1.58988 0.01112 -0.00001 0.00006 0.00004 -1.58984 D17 0.00973 0.00031 0.00010 -0.00002 0.00007 0.00980 D18 2.52161 0.00432 -0.00004 0.00002 -0.00002 2.52159 D19 -1.82723 0.00676 0.00006 0.00004 0.00010 -1.82714 D20 -1.72422 -0.00200 -0.00046 0.00005 -0.00041 -1.72463 D21 2.58998 0.00240 -0.00062 0.00006 -0.00056 2.58942 D22 0.34431 0.00406 -0.00081 0.00022 -0.00060 0.34371 D23 1.95986 -0.00475 0.00007 0.00002 0.00009 1.95995 D24 -0.00912 -0.00035 -0.00009 0.00002 -0.00007 -0.00919 D25 -2.25480 0.00132 -0.00028 0.00018 -0.00010 -2.25490 D26 0.02252 -0.00016 0.00000 -0.00008 -0.00008 0.02244 D27 -3.11473 0.00038 -0.00035 0.00016 -0.00019 -3.11492 D28 -1.83656 -0.00331 -0.00044 0.00000 -0.00043 -1.83699 D29 1.30938 -0.00277 -0.00079 0.00024 -0.00054 1.30883 D30 2.53909 0.00145 -0.00055 0.00004 -0.00051 2.53858 D31 -0.59816 0.00199 -0.00090 0.00028 -0.00061 -0.59878 D32 1.86268 -0.00257 -0.00033 0.00001 -0.00032 1.86237 D33 -2.49704 -0.00024 -0.00022 0.00000 -0.00022 -2.49726 D34 0.24097 -0.00047 -0.00040 0.00004 -0.00035 0.24062 D35 -0.00911 -0.00034 -0.00009 0.00002 -0.00007 -0.00918 D36 -1.98039 0.00140 -0.00008 0.00007 -0.00001 -1.98040 D37 2.26571 -0.00157 0.00000 -0.00001 0.00000 2.26570 D38 -2.55861 -0.00175 0.00042 -0.00009 0.00033 -2.55828 D39 1.75331 -0.00001 0.00043 -0.00005 0.00038 1.75369 D40 -0.28379 -0.00298 0.00051 -0.00012 0.00039 -0.28340 D41 1.79381 -0.00108 0.00030 -0.00007 0.00023 1.79405 D42 -0.17746 0.00067 0.00031 -0.00002 0.00029 -0.17717 D43 -2.21455 -0.00230 0.00040 -0.00010 0.00030 -2.21426 D44 -0.02745 -0.00010 -0.00008 0.00008 0.00000 -0.02745 D45 3.11083 -0.00051 0.00019 -0.00011 0.00008 3.11091 D46 -1.92625 0.00247 -0.00003 -0.00002 -0.00006 -1.92631 D47 2.38409 -0.00103 -0.00011 0.00001 -0.00010 2.38399 D48 -0.29213 0.00414 0.00043 -0.00011 0.00031 -0.29182 D49 1.91006 -0.00181 0.00038 -0.00001 0.00038 1.91044 D50 -2.40894 -0.00011 0.00028 -0.00008 0.00019 -2.40875 D51 1.83901 -0.00145 0.00023 0.00002 0.00025 1.83926 D52 -2.38311 0.00211 0.00021 0.00006 0.00026 -2.38284 D53 -3.03509 0.00487 0.00015 -0.00001 0.00013 -3.03496 D54 -0.97403 0.00844 0.00013 0.00003 0.00015 -0.97388 D55 -0.37475 -0.00387 -0.00020 -0.00003 -0.00022 -0.37497 D56 1.68632 -0.00031 -0.00022 0.00002 -0.00021 1.68611 D57 0.00887 0.00026 0.00009 -0.00002 0.00007 0.00894 D58 1.22052 0.01278 0.00007 0.00000 0.00006 1.22058 D59 -2.37513 0.00578 0.00005 0.00001 0.00006 -2.37508 D60 -0.87790 -0.00521 0.00015 0.00005 0.00021 -0.87770 D61 0.33375 0.00731 0.00014 0.00007 0.00020 0.33395 D62 3.02128 0.00031 0.00012 0.00008 0.00020 3.02147 D63 -1.24840 -0.01613 0.00010 -0.00003 0.00009 -1.24830 D64 -0.03675 -0.00361 0.00009 0.00000 0.00009 -0.03666 D65 2.65079 -0.01061 0.00007 0.00001 0.00008 2.65087 D66 2.36928 -0.00580 0.00055 -0.00008 0.00048 2.36976 D67 -2.70225 0.00672 0.00054 -0.00006 0.00047 -2.70178 D68 -0.01472 -0.00028 0.00052 -0.00005 0.00047 -0.01425 D69 2.86281 0.00668 -0.00036 -0.00021 -0.00058 2.86223 D70 0.82569 0.00683 -0.00044 -0.00015 -0.00060 0.82509 D71 -1.30455 0.00754 -0.00036 -0.00016 -0.00053 -1.30508 D72 -1.10461 -0.00587 -0.00053 -0.00026 -0.00079 -1.10540 D73 3.14146 -0.00571 -0.00061 -0.00020 -0.00081 3.14065 D74 1.01121 -0.00501 -0.00052 -0.00021 -0.00073 1.01048 D75 0.95038 -0.00017 -0.00063 -0.00016 -0.00080 0.94958 D76 -1.08674 -0.00002 -0.00071 -0.00010 -0.00082 -1.08756 D77 3.06620 0.00069 -0.00063 -0.00011 -0.00074 3.06546 D78 0.35507 -0.00456 -0.00048 0.00016 -0.00032 0.35476 D79 -1.03744 -0.00849 -0.00046 0.00012 -0.00033 -1.03777 D80 2.55883 -0.00348 -0.00048 0.00014 -0.00034 2.55849 D81 -1.81891 0.00178 -0.00054 0.00008 -0.00046 -1.81938 D82 3.07176 -0.00215 -0.00052 0.00004 -0.00047 3.07128 D83 0.38484 0.00286 -0.00054 0.00006 -0.00048 0.38436 D84 2.41268 -0.00056 -0.00019 0.00011 -0.00008 2.41260 D85 1.02016 -0.00449 -0.00017 0.00008 -0.00009 1.02007 D86 -1.66676 0.00052 -0.00019 0.00009 -0.00010 -1.66685 D87 1.32945 -0.00700 0.00018 -0.00009 0.00010 1.32955 D88 -2.83883 -0.00606 0.00006 0.00002 0.00009 -2.83875 D89 -0.80280 -0.00645 0.00007 -0.00001 0.00007 -0.80273 D90 -0.99698 0.00479 -0.00027 -0.00027 -0.00054 -0.99753 D91 1.11792 0.00574 -0.00038 -0.00016 -0.00055 1.11737 D92 -3.12923 0.00534 -0.00037 -0.00019 -0.00057 -3.12980 D93 -3.04574 -0.00057 0.00016 -0.00024 -0.00008 -3.04583 D94 -0.93084 0.00037 0.00004 -0.00013 -0.00009 -0.93093 D95 1.10519 -0.00002 0.00005 -0.00016 -0.00011 1.10508 D96 -0.01663 0.00022 0.00055 0.00033 0.00088 -0.01575 D97 -2.11682 -0.00048 0.00064 0.00025 0.00089 -2.11593 D98 2.10477 -0.00006 0.00069 0.00026 0.00095 2.10572 D99 2.08679 0.00060 0.00062 0.00033 0.00096 2.08774 D100 -0.01340 -0.00011 0.00071 0.00025 0.00096 -0.01244 D101 -2.07500 0.00032 0.00076 0.00026 0.00103 -2.07397 D102 -2.13688 0.00045 0.00065 0.00033 0.00098 -2.13590 D103 2.04611 -0.00026 0.00074 0.00025 0.00099 2.04710 D104 -0.01549 0.00016 0.00079 0.00026 0.00105 -0.01443 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-3.057070D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4597 -DE/DX = 0.0007 ! ! R2 R(1,5) 1.4228 -DE/DX = -0.002 ! ! R3 R(1,9) 1.2178 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4363 -DE/DX = -0.0043 ! ! R5 R(2,6) 1.8536 -DE/DX = 0.0169 ! ! R6 R(2,10) 1.4751 -DE/DX = 0.0188 ! ! R7 R(2,11) 1.8 -DE/DX = 0.0588 ! ! R8 R(3,4) 1.4658 -DE/DX = 0.0007 ! ! R9 R(3,7) 1.8323 -DE/DX = 0.0224 ! ! R10 R(3,12) 1.7529 -DE/DX = 0.0527 ! ! R11 R(3,13) 1.4769 -DE/DX = 0.0211 ! ! R12 R(4,5) 1.4173 -DE/DX = -0.002 ! ! R13 R(4,8) 1.2178 -DE/DX = 0.0 ! ! R14 R(6,10) 2.3514 -DE/DX = 0.0013 ! ! R15 R(6,11) 1.1446 -DE/DX = 0.0067 ! ! R16 R(7,12) 1.1483 -DE/DX = 0.0073 ! ! R17 R(10,11) 1.5048 -DE/DX = 0.0224 ! ! R18 R(10,13) 1.575 -DE/DX = 0.0033 ! ! R19 R(10,16) 1.0923 -DE/DX = 0.0 ! ! R20 R(11,17) 1.1274 -DE/DX = 0.0 ! ! R21 R(11,18) 1.541 -DE/DX = 0.0006 ! ! R22 R(12,13) 1.5104 -DE/DX = 0.022 ! ! R23 R(12,14) 1.1279 -DE/DX = 0.0 ! ! R24 R(12,21) 1.5441 -DE/DX = 0.0021 ! ! R25 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R26 R(18,19) 1.1206 -DE/DX = 0.0 ! ! R27 R(18,20) 1.1202 -DE/DX = 0.0 ! ! R28 R(18,21) 1.5169 -DE/DX = 0.0035 ! ! R29 R(21,22) 1.1205 -DE/DX = 0.0 ! ! R30 R(21,23) 1.12 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8109 -DE/DX = 0.0013 ! ! A2 A(2,1,9) 137.4032 -DE/DX = -0.0006 ! ! A3 A(5,1,9) 115.7847 -DE/DX = -0.0006 ! ! A4 A(1,2,3) 108.063 -DE/DX = -0.0004 ! ! A5 A(1,2,6) 98.0089 -DE/DX = 0.009 ! ! A6 A(1,2,10) 155.5446 -DE/DX = -0.0007 ! ! A7 A(3,2,6) 103.4494 -DE/DX = 0.0003 ! ! A8 A(3,2,10) 92.775 -DE/DX = 0.0017 ! ! A9 A(2,3,4) 107.666 -DE/DX = -0.0004 ! ! A10 A(2,3,7) 103.2366 -DE/DX = -0.0002 ! ! A11 A(2,3,13) 92.608 -DE/DX = 0.0004 ! ! A12 A(4,3,7) 97.4994 -DE/DX = 0.0093 ! ! A13 A(4,3,13) 155.4164 -DE/DX = 0.0004 ! ! A14 A(7,3,13) 91.0084 -DE/DX = -0.0106 ! ! A15 A(3,4,5) 106.9218 -DE/DX = 0.0013 ! ! A16 A(3,4,8) 136.8299 -DE/DX = -0.0006 ! ! A17 A(5,4,8) 116.2479 -DE/DX = -0.0006 ! ! A18 A(1,5,4) 110.5157 -DE/DX = -0.0018 ! ! A19 A(2,6,11) 69.2121 -DE/DX = 0.0208 ! ! A20 A(3,7,12) 67.6039 -DE/DX = 0.0157 ! ! A21 A(2,10,11) 74.3124 -DE/DX = 0.0151 ! ! A22 A(2,10,13) 87.2922 -DE/DX = -0.0009 ! ! A23 A(2,10,16) 129.2771 -DE/DX = -0.0048 ! ! A24 A(6,10,13) 99.2466 -DE/DX = 0.0006 ! ! A25 A(6,10,16) 139.4702 -DE/DX = -0.0019 ! ! A26 A(11,10,13) 111.1071 -DE/DX = -0.002 ! ! A27 A(11,10,16) 121.8023 -DE/DX = -0.0039 ! ! A28 A(13,10,16) 120.8654 -DE/DX = 0.0014 ! ! A29 A(6,11,17) 104.3346 -DE/DX = 0.0014 ! ! A30 A(6,11,18) 101.2937 -DE/DX = 0.0137 ! ! A31 A(10,11,17) 108.314 -DE/DX = 0.0015 ! ! A32 A(10,11,18) 108.6185 -DE/DX = 0.0087 ! ! A33 A(17,11,18) 108.8625 -DE/DX = -0.0018 ! ! A34 A(7,12,13) 125.8931 -DE/DX = -0.0164 ! ! A35 A(7,12,14) 104.5301 -DE/DX = 0.0035 ! ! A36 A(7,12,21) 100.3458 -DE/DX = 0.0074 ! ! A37 A(13,12,14) 108.4093 -DE/DX = 0.0028 ! ! A38 A(13,12,21) 107.972 -DE/DX = 0.0056 ! ! A39 A(14,12,21) 108.661 -DE/DX = -0.0019 ! ! A40 A(3,13,10) 87.32 -DE/DX = -0.0012 ! ! A41 A(3,13,12) 71.8481 -DE/DX = 0.012 ! ! A42 A(3,13,15) 129.9309 -DE/DX = -0.0043 ! ! A43 A(10,13,12) 110.8232 -DE/DX = 0.0001 ! ! A44 A(10,13,15) 121.7237 -DE/DX = 0.002 ! ! A45 A(12,13,15) 121.8404 -DE/DX = -0.0046 ! ! A46 A(11,18,19) 108.6022 -DE/DX = -0.0004 ! ! A47 A(11,18,20) 109.1784 -DE/DX = -0.0002 ! ! A48 A(11,18,21) 111.6385 -DE/DX = 0.001 ! ! A49 A(19,18,20) 107.3177 -DE/DX = 0.0002 ! ! A50 A(19,18,21) 109.8222 -DE/DX = 0.0004 ! ! A51 A(20,18,21) 110.1697 -DE/DX = -0.001 ! ! A52 A(12,21,18) 111.625 -DE/DX = 0.0026 ! ! A53 A(12,21,22) 108.433 -DE/DX = -0.0007 ! ! A54 A(12,21,23) 109.186 -DE/DX = -0.0009 ! ! A55 A(18,21,22) 109.877 -DE/DX = -0.0002 ! ! A56 A(18,21,23) 110.2637 -DE/DX = -0.0013 ! ! A57 A(22,21,23) 107.3413 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) -0.388 -DE/DX = -0.0005 ! ! D2 D(5,1,2,6) 106.646 -DE/DX = 0.0032 ! ! D3 D(5,1,2,10) -147.5414 -DE/DX = -0.0035 ! ! D4 D(9,1,2,3) 179.1712 -DE/DX = -0.0002 ! ! D5 D(9,1,2,6) -73.7948 -DE/DX = 0.0035 ! ! D6 D(9,1,2,10) 32.0178 -DE/DX = -0.0032 ! ! D7 D(2,1,5,4) 1.233 -DE/DX = 0.0003 ! ! D8 D(9,1,5,4) -178.4357 -DE/DX = 0.0001 ! ! D9 D(1,2,3,4) -0.5546 -DE/DX = 0.0004 ! ! D10 D(1,2,3,7) 101.8978 -DE/DX = 0.0104 ! ! D11 D(1,2,3,13) -166.4511 -DE/DX = -0.0004 ! ! D12 D(6,2,3,4) -103.7737 -DE/DX = -0.0095 ! ! D13 D(6,2,3,7) -1.3212 -DE/DX = 0.0005 ! ! D14 D(6,2,3,13) 90.3298 -DE/DX = -0.0103 ! ! D15 D(10,2,3,4) 166.4539 -DE/DX = 0.0011 ! ! D16 D(10,2,3,7) -91.0936 -DE/DX = 0.0111 ! ! D17 D(10,2,3,13) 0.5574 -DE/DX = 0.0003 ! ! D18 D(1,2,6,11) 144.4775 -DE/DX = 0.0043 ! ! D19 D(3,2,6,11) -104.6928 -DE/DX = 0.0068 ! ! D20 D(1,2,10,11) -98.7905 -DE/DX = -0.002 ! ! D21 D(1,2,10,13) 148.3951 -DE/DX = 0.0024 ! ! D22 D(1,2,10,16) 19.7275 -DE/DX = 0.0041 ! ! D23 D(3,2,10,11) 112.2916 -DE/DX = -0.0047 ! ! D24 D(3,2,10,13) -0.5227 -DE/DX = -0.0004 ! ! D25 D(3,2,10,16) -129.1903 -DE/DX = 0.0013 ! ! D26 D(2,3,4,5) 1.2902 -DE/DX = -0.0002 ! ! D27 D(2,3,4,8) -178.4609 -DE/DX = 0.0004 ! ! D28 D(7,3,4,5) -105.2271 -DE/DX = -0.0033 ! ! D29 D(7,3,4,8) 75.0218 -DE/DX = -0.0028 ! ! D30 D(13,3,4,5) 145.4789 -DE/DX = 0.0015 ! ! D31 D(13,3,4,8) -34.2722 -DE/DX = 0.002 ! ! D32 D(2,3,7,12) 106.7239 -DE/DX = -0.0026 ! ! D33 D(4,3,7,12) -143.0696 -DE/DX = -0.0002 ! ! D34 D(13,3,7,12) 13.8068 -DE/DX = -0.0005 ! ! D35 D(2,3,13,10) -0.522 -DE/DX = -0.0003 ! ! D36 D(2,3,13,12) -113.4677 -DE/DX = 0.0014 ! ! D37 D(2,3,13,15) 129.8155 -DE/DX = -0.0016 ! ! D38 D(4,3,13,10) -146.5973 -DE/DX = -0.0018 ! ! D39 D(4,3,13,12) 100.457 -DE/DX = 0.0 ! ! D40 D(4,3,13,15) -16.2598 -DE/DX = -0.003 ! ! D41 D(7,3,13,10) 102.7779 -DE/DX = -0.0011 ! ! D42 D(7,3,13,12) -10.1678 -DE/DX = 0.0007 ! ! D43 D(7,3,13,15) -126.8846 -DE/DX = -0.0023 ! ! D44 D(3,4,5,1) -1.573 -DE/DX = -0.0001 ! ! D45 D(8,4,5,1) 178.2372 -DE/DX = -0.0005 ! ! D46 D(2,6,11,17) -110.3657 -DE/DX = 0.0025 ! ! D47 D(2,6,11,18) 136.5983 -DE/DX = -0.001 ! ! D48 D(3,7,12,13) -16.738 -DE/DX = 0.0041 ! ! D49 D(3,7,12,14) 109.4384 -DE/DX = -0.0018 ! ! D50 D(3,7,12,21) -138.0223 -DE/DX = -0.0001 ! ! D51 D(2,10,11,17) 105.3676 -DE/DX = -0.0015 ! ! D52 D(2,10,11,18) -136.542 -DE/DX = 0.0021 ! ! D53 D(13,10,11,17) -173.898 -DE/DX = 0.0049 ! ! D54 D(13,10,11,18) -55.8076 -DE/DX = 0.0084 ! ! D55 D(16,10,11,17) -21.4716 -DE/DX = -0.0039 ! ! D56 D(16,10,11,18) 96.6188 -DE/DX = -0.0003 ! ! D57 D(2,10,13,3) 0.5083 -DE/DX = 0.0003 ! ! D58 D(2,10,13,12) 69.9307 -DE/DX = 0.0128 ! ! D59 D(2,10,13,15) -136.085 -DE/DX = 0.0058 ! ! D60 D(6,10,13,3) -50.3001 -DE/DX = -0.0052 ! ! D61 D(6,10,13,12) 19.1223 -DE/DX = 0.0073 ! ! D62 D(6,10,13,15) 173.1065 -DE/DX = 0.0003 ! ! D63 D(11,10,13,3) -71.5278 -DE/DX = -0.0161 ! ! D64 D(11,10,13,12) -2.1054 -DE/DX = -0.0036 ! ! D65 D(11,10,13,15) 151.8789 -DE/DX = -0.0106 ! ! D66 D(16,10,13,3) 135.7498 -DE/DX = -0.0058 ! ! D67 D(16,10,13,12) -154.8278 -DE/DX = 0.0067 ! ! D68 D(16,10,13,15) -0.8435 -DE/DX = -0.0003 ! ! D69 D(6,11,18,19) 164.0269 -DE/DX = 0.0067 ! ! D70 D(6,11,18,20) 47.3088 -DE/DX = 0.0068 ! ! D71 D(6,11,18,21) -74.7453 -DE/DX = 0.0075 ! ! D72 D(10,11,18,19) -63.2897 -DE/DX = -0.0059 ! ! D73 D(10,11,18,20) 179.9922 -DE/DX = -0.0057 ! ! D74 D(10,11,18,21) 57.9381 -DE/DX = -0.005 ! ! D75 D(17,11,18,19) 54.4525 -DE/DX = -0.0002 ! ! D76 D(17,11,18,20) -62.2655 -DE/DX = 0.0 ! ! D77 D(17,11,18,21) 175.6804 -DE/DX = 0.0007 ! ! D78 D(7,12,13,3) 20.3442 -DE/DX = -0.0046 ! ! D79 D(7,12,13,10) -59.4411 -DE/DX = -0.0085 ! ! D80 D(7,12,13,15) 146.6099 -DE/DX = -0.0035 ! ! D81 D(14,12,13,3) -104.216 -DE/DX = 0.0018 ! ! D82 D(14,12,13,10) 175.9987 -DE/DX = -0.0022 ! ! D83 D(14,12,13,15) 22.0498 -DE/DX = 0.0029 ! ! D84 D(21,12,13,3) 138.2362 -DE/DX = -0.0006 ! ! D85 D(21,12,13,10) 58.4508 -DE/DX = -0.0045 ! ! D86 D(21,12,13,15) -95.4981 -DE/DX = 0.0005 ! ! D87 D(7,12,21,18) 76.172 -DE/DX = -0.007 ! ! D88 D(7,12,21,22) -162.6531 -DE/DX = -0.0061 ! ! D89 D(7,12,21,23) -45.997 -DE/DX = -0.0065 ! ! D90 D(13,12,21,18) -57.1228 -DE/DX = 0.0048 ! ! D91 D(13,12,21,22) 64.0522 -DE/DX = 0.0057 ! ! D92 D(13,12,21,23) -179.2918 -DE/DX = 0.0053 ! ! D93 D(14,12,21,18) -174.5083 -DE/DX = -0.0006 ! ! D94 D(14,12,21,22) -53.3333 -DE/DX = 0.0004 ! ! D95 D(14,12,21,23) 63.3227 -DE/DX = 0.0 ! ! D96 D(11,18,21,12) -0.9527 -DE/DX = 0.0002 ! ! D97 D(11,18,21,22) -121.2847 -DE/DX = -0.0005 ! ! D98 D(11,18,21,23) 120.5945 -DE/DX = -0.0001 ! ! D99 D(19,18,21,12) 119.564 -DE/DX = 0.0006 ! ! D100 D(19,18,21,22) -0.768 -DE/DX = -0.0001 ! ! D101 D(19,18,21,23) -118.8888 -DE/DX = 0.0003 ! ! D102 D(20,18,21,12) -122.4345 -DE/DX = 0.0004 ! ! D103 D(20,18,21,22) 117.2336 -DE/DX = -0.0003 ! ! D104 D(20,18,21,23) -0.8872 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524684 -1.635486 1.138491 2 6 0 -0.001062 -0.342611 0.710810 3 6 0 -0.029028 -0.326167 -0.725099 4 6 0 0.495065 -1.611894 -1.194963 5 8 0 0.796415 -2.380382 -0.042874 6 1 0 -1.774593 -0.619192 1.173422 7 1 0 -1.793520 -0.630704 -1.113874 8 8 0 0.721454 -2.139746 -2.268841 9 8 0 0.778685 -2.196876 2.188862 10 6 0 -0.227117 1.112170 0.803308 11 6 0 -1.474108 0.471094 1.349580 12 6 0 -1.485206 0.458852 -1.304668 13 6 0 -0.243889 1.134241 -0.771406 14 1 0 -1.492531 0.562492 -2.427789 15 1 0 0.283099 1.901966 -1.340073 16 1 0 0.328645 1.863769 1.368372 17 1 0 -1.466426 0.580713 2.471600 18 6 0 -2.698644 1.216685 0.784535 19 1 0 -2.673608 2.275091 1.151948 20 1 0 -3.632998 0.746553 1.185481 21 6 0 -2.713502 1.198917 -0.732204 22 1 0 -2.710052 2.248135 -1.125557 23 1 0 -3.647304 0.705600 -1.105241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459742 0.000000 3 C 2.343903 1.436275 0.000000 4 C 2.333761 2.342903 1.465790 0.000000 5 O 1.422789 2.314415 2.316589 1.417284 0.000000 6 H 2.514110 1.853623 2.595619 3.427251 3.345331 7 H 3.384791 2.573981 1.832299 2.491372 3.303964 8 O 3.450059 3.553877 2.497085 1.217823 2.240191 9 O 1.217766 2.496185 3.555716 3.445710 2.239338 10 C 2.868304 1.475142 2.108098 3.454730 3.736517 11 C 2.911599 1.800002 2.651070 3.832908 3.901937 12 C 3.794066 2.628151 1.752886 2.867315 3.854759 13 C 3.451058 2.106424 1.476856 2.875189 3.737053 14 H 4.649583 3.590891 2.414687 3.193486 4.425788 15 H 4.326108 3.053685 2.332422 3.523237 4.503856 16 H 3.512273 2.325770 3.050634 4.321876 4.497025 17 H 3.263930 2.469859 3.620418 4.700921 4.495677 18 C 4.318566 3.116695 3.433109 4.703089 5.083201 19 H 5.051918 3.766892 4.157361 5.536889 5.928076 20 H 4.791936 3.821329 4.217777 5.316925 5.559341 21 C 4.692462 3.437431 3.087448 4.290654 5.060245 22 H 5.538226 4.174067 3.738354 5.017711 5.906833 23 H 5.283986 4.206171 3.781663 4.747426 5.513488 6 7 8 9 10 6 H 0.000000 7 H 2.287403 0.000000 8 O 4.515695 3.152182 0.000000 9 O 3.168506 4.469587 4.458436 0.000000 10 C 2.351442 3.027675 4.573056 3.725746 0.000000 11 C 1.144573 2.717460 4.972921 3.591313 1.504785 12 C 2.717876 1.148300 3.542837 4.937899 2.540310 13 C 3.033140 2.373535 3.727357 4.572219 1.574958 14 H 3.800613 1.800190 3.497011 5.838322 3.513319 15 H 4.111933 3.282975 4.170156 5.431344 2.340551 16 H 3.259864 4.109444 5.423260 4.167082 1.092277 17 H 1.794438 3.798704 5.887232 3.582662 2.145119 18 C 2.091781 2.799295 5.682060 5.071129 2.473807 19 H 3.030770 3.788423 6.535980 5.743867 2.731164 20 H 2.306313 3.250777 6.262932 5.397546 3.446703 21 C 2.796155 2.083159 5.030592 5.679737 2.923600 22 H 3.792354 3.021238 5.686461 6.550937 3.343038 23 H 3.233331 2.285235 5.341911 6.234169 3.937707 11 12 13 14 15 11 C 0.000000 12 C 2.654299 0.000000 13 C 2.540036 1.510425 0.000000 14 H 3.778520 1.127917 2.151652 0.000000 15 H 3.517017 2.282703 1.091100 2.475919 0.000000 16 H 2.278117 3.522640 2.332093 4.406909 2.709098 17 H 1.127389 3.778281 3.509713 4.899493 4.397204 18 C 1.540997 2.532096 2.907502 3.493094 3.724830 19 H 2.175377 3.278107 3.302176 4.140345 3.884779 20 H 2.182571 3.301004 3.932654 4.203713 4.800960 21 C 2.529753 1.544061 2.470771 2.184220 3.137419 22 H 3.288121 2.175744 2.729128 2.453479 3.020729 23 H 3.286932 2.185252 3.446507 2.532324 4.115155 16 17 18 19 20 16 H 0.000000 17 H 2.466907 0.000000 18 C 3.150248 2.183806 0.000000 19 H 3.038017 2.463674 1.120644 0.000000 20 H 4.120223 2.525003 1.120178 1.804988 0.000000 21 C 3.756210 3.493099 1.516916 2.170201 2.174309 22 H 3.949823 4.155291 2.170822 2.277956 2.906453 23 H 4.823722 4.191136 2.175412 2.916554 2.291132 21 22 23 21 C 0.000000 22 H 1.120534 0.000000 23 H 1.120046 1.805067 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 -1.615775 1.169692 -0.071587 2 6 0 -0.303902 0.722612 0.386622 3 6 0 -0.297340 -0.713647 0.385188 4 6 0 -1.617886 -1.164056 -0.064066 5 8 0 -2.375176 -0.000756 -0.350315 6 1 0 0.663223 1.159681 -1.133101 7 1 0 0.628435 -1.127445 -1.140930 8 8 0 -2.182283 -2.229628 -0.234669 9 8 0 -2.187754 2.228751 -0.256488 10 6 0 0.941315 0.798933 1.173803 11 6 0 1.288929 1.331082 -0.190148 12 6 0 1.242246 -1.322807 -0.190319 13 6 0 0.942402 -0.775982 1.185348 14 1 0 1.306120 -2.446761 -0.120720 15 1 0 1.163686 -1.342932 2.090942 16 1 0 1.150646 1.366124 2.083498 17 1 0 1.385298 2.452092 -0.119055 18 6 0 2.646602 0.740425 -0.617368 19 1 0 3.432863 1.098998 0.096118 20 1 0 2.914614 1.130700 -1.632580 21 6 0 2.617425 -0.776150 -0.630969 22 1 0 3.398147 -1.178479 0.064876 23 1 0 2.854568 -1.159522 -1.656294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3783439 0.7805554 0.5755166 ********************************************************************** 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 -- -1.65423 -1.50023 -1.45028 -1.37065 -1.27846 Alpha occ. eigenvalues -- -1.25431 -1.07508 -0.98390 -0.93051 -0.91144 Alpha occ. eigenvalues -- -0.79441 -0.77708 -0.72334 -0.67475 -0.65342 Alpha occ. eigenvalues -- -0.63629 -0.62746 -0.62350 -0.58712 -0.56834 Alpha occ. eigenvalues -- -0.56518 -0.55183 -0.52378 -0.51285 -0.50812 Alpha occ. eigenvalues -- -0.49542 -0.48778 -0.45798 -0.44888 -0.43989 Alpha occ. eigenvalues -- -0.43030 -0.42568 -0.40784 -0.32226 Alpha virt. eigenvalues -- -0.04829 0.03304 0.04028 0.05422 0.06809 Alpha virt. eigenvalues -- 0.07930 0.08368 0.09624 0.10014 0.10741 Alpha virt. eigenvalues -- 0.11377 0.11661 0.12072 0.13167 0.13248 Alpha virt. eigenvalues -- 0.13420 0.13796 0.13904 0.14696 0.15101 Alpha virt. eigenvalues -- 0.15565 0.16099 0.16264 0.16532 0.16780 Alpha virt. eigenvalues -- 0.19152 0.22414 0.22702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.621989 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249076 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.219051 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.626078 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264980 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872824 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863334 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.244022 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.244975 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.040264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138613 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144750 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.048452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.887367 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.825194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828134 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.890807 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172251 19 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.911243 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.912927 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.169419 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.910796 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.913454 Mulliken atomic charges: 1 1 C 0.378011 2 C -0.249076 3 C -0.219051 4 C 0.373922 5 O -0.264980 6 H 0.127176 7 H 0.136666 8 O -0.244022 9 O -0.244975 10 C -0.040264 11 C -0.138613 12 C -0.144750 13 C -0.048452 14 H 0.112633 15 H 0.174806 16 H 0.171866 17 H 0.109193 18 C -0.172251 19 H 0.088757 20 H 0.087073 21 C -0.169419 22 H 0.089204 23 H 0.086546 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.378011 2 C -0.249076 3 C -0.219051 4 C 0.373922 5 O -0.264980 8 O -0.244022 9 O -0.244975 10 C 0.131602 11 C 0.097756 12 C 0.104549 13 C 0.126354 18 C 0.003579 21 C 0.006331 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2207 Y= -0.1548 Z= 0.9861 Tot= 6.3002 N-N= 4.685445753565D+02 E-N=-8.382588939926D+02 KE=-4.721221077388D+01 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\02-Nov-2012\0\\ # opt=modredundant am1 geom=connectivity\\Title Card Required\\0,1\C,0 .5246843882,-1.6354863581,1.1384909713\C,-0.0010615616,-0.3426109642,0 .710809954\C,-0.0290280804,-0.3261671169,-0.7250985395\C,0.4950651773, -1.6118940847,-1.1949630727\O,0.7964147706,-2.3803815161,-0.0428735811 \H,-1.7745926635,-0.6191923011,1.1734217345\H,-1.7935200633,-0.6307038 207,-1.1138744786\O,0.7214540685,-2.1397464183,-2.268840601\O,0.778685 2496,-2.1968756875,2.1888622986\C,-0.2271168658,1.112170054,0.80330771 68\C,-1.4741077463,0.4710936656,1.3495801551\C,-1.4852057035,0.4588520 821,-1.3046678477\C,-0.2438894661,1.1342411695,-0.7714063398\H,-1.4925 311132,0.5624919422,-2.4277894134\H,0.2830985024,1.9019658732,-1.34007 34181\H,0.3286453418,1.8637687735,1.3683721771\H,-1.4664264163,0.58071 27698,2.4716004755\C,-2.6986439165,1.2166848999,0.7845352373\H,-2.6736 078905,2.2750913865,1.1519481581\H,-3.632998498,0.7465533307,1.1854806 406\C,-2.7135024599,1.1989172471,-0.732204239\H,-2.7100524771,2.248134 7415,-1.1255566956\H,-3.6473043865,0.7056003418,-1.1052405924\\Version =EM64L-G09RevC.01\State=1-A\HF=0.1564392\RMSD=8.013e-09\RMSF=2.848e-02 \Dipole=-1.3200434,2.0978512,-0.0219671\PG=C01 [X(C10H10O3)]\\@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 21.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 04:36:38 2012.