Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65205/Gau-28475.inp -scrdir=/home/scan-user-1/run/65205/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28476. 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 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861168.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; ---------- exo freeze ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.77319 0.16012 1.29591 C 0.67455 0.23104 1.29591 C 1.35192 0.33926 0.14157 C 0.67455 0.428 -1.1751 C -0.77319 -0.03685 -1.1751 C -1.45056 0.05189 0.14157 H 2.45024 0.40128 0.12008 H 1.18466 0.19193 2.2694 H -1.2833 0.19922 2.2694 H 0.7218 1.50141 -1.51212 H 1.24901 -0.17297 -1.93071 H -1.34765 0.56412 -1.93071 H -0.82044 -1.11025 -1.51212 H -2.54888 -0.01013 0.12008 C 1.24451 -1.67988 -1.1839 C 0.73373 -1.12613 0.11029 C -0.60174 -1.31116 0.14399 C -1.00624 -1.99172 -1.1271 H 1.40235 -0.66876 0.84033 H -1.3325 -1.04767 0.90934 O 0.15024 -2.19698 -1.90581 O 2.34092 -1.76764 -1.70362 O -2.06189 -2.37764 -1.59251 The following ModRedundant input section has been read: B 3 16 F B 6 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 estimate D2E/DX2 ! ! R2 R(1,6) 1.3428 estimate D2E/DX2 ! ! R3 R(1,9) 1.0997 estimate D2E/DX2 ! ! R4 R(1,20) 1.386 estimate D2E/DX2 ! ! R5 R(2,3) 1.3428 estimate D2E/DX2 ! ! R6 R(2,8) 1.0997 estimate D2E/DX2 ! ! R7 R(2,19) 1.2437 estimate D2E/DX2 ! ! R8 R(3,4) 1.4833 estimate D2E/DX2 ! ! R9 R(3,7) 1.1003 estimate D2E/DX2 ! ! R10 R(3,16) 1.5908 Frozen ! ! R11 R(3,19) 1.2276 estimate D2E/DX2 ! ! R12 R(4,5) 1.5205 estimate D2E/DX2 ! ! R13 R(4,10) 1.1261 estimate D2E/DX2 ! ! R14 R(4,11) 1.1234 estimate D2E/DX2 ! ! R15 R(5,6) 1.4833 estimate D2E/DX2 ! ! R16 R(5,12) 1.1234 estimate D2E/DX2 ! ! R17 R(5,13) 1.1261 estimate D2E/DX2 ! ! R18 R(6,14) 1.1003 estimate D2E/DX2 ! ! R19 R(6,17) 1.6057 Frozen ! ! R20 R(6,20) 1.3463 estimate D2E/DX2 ! ! R21 R(13,18) 0.9797 estimate D2E/DX2 ! ! R22 R(15,16) 1.4975 estimate D2E/DX2 ! ! R23 R(15,21) 1.4092 estimate D2E/DX2 ! ! R24 R(15,22) 1.2165 estimate D2E/DX2 ! ! R25 R(16,17) 1.3486 estimate D2E/DX2 ! ! R26 R(16,19) 1.0905 estimate D2E/DX2 ! ! R27 R(17,18) 1.4975 estimate D2E/DX2 ! ! R28 R(17,20) 1.0905 estimate D2E/DX2 ! ! R29 R(18,21) 1.4092 estimate D2E/DX2 ! ! R30 R(18,23) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5171 estimate D2E/DX2 ! ! A2 A(2,1,9) 117.4872 estimate D2E/DX2 ! ! A3 A(2,1,20) 116.4681 estimate D2E/DX2 ! ! A4 A(6,1,9) 121.9957 estimate D2E/DX2 ! ! A5 A(9,1,20) 95.2035 estimate D2E/DX2 ! ! A6 A(1,2,3) 120.5171 estimate D2E/DX2 ! ! A7 A(1,2,8) 117.4872 estimate D2E/DX2 ! ! A8 A(1,2,19) 123.3035 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.9957 estimate D2E/DX2 ! ! A10 A(8,2,19) 91.5525 estimate D2E/DX2 ! ! A11 A(2,3,4) 122.5155 estimate D2E/DX2 ! ! A12 A(2,3,7) 121.6608 estimate D2E/DX2 ! ! A13 A(2,3,16) 75.3225 estimate D2E/DX2 ! ! A14 A(4,3,7) 115.7937 estimate D2E/DX2 ! ! A15 A(4,3,16) 81.9634 estimate D2E/DX2 ! ! A16 A(4,3,19) 124.9701 estimate D2E/DX2 ! ! A17 A(7,3,16) 116.0698 estimate D2E/DX2 ! ! A18 A(7,3,19) 90.9395 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.6138 estimate D2E/DX2 ! ! A20 A(3,4,10) 107.6697 estimate D2E/DX2 ! ! A21 A(3,4,11) 109.3599 estimate D2E/DX2 ! ! A22 A(5,4,10) 109.3521 estimate D2E/DX2 ! ! A23 A(5,4,11) 108.8639 estimate D2E/DX2 ! ! A24 A(10,4,11) 106.6883 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.6138 estimate D2E/DX2 ! ! A26 A(4,5,12) 108.8639 estimate D2E/DX2 ! ! A27 A(4,5,13) 109.3521 estimate D2E/DX2 ! ! A28 A(6,5,12) 109.3599 estimate D2E/DX2 ! ! A29 A(6,5,13) 107.6697 estimate D2E/DX2 ! ! A30 A(12,5,13) 106.6883 estimate D2E/DX2 ! ! A31 A(1,6,5) 122.5155 estimate D2E/DX2 ! ! A32 A(1,6,14) 121.6608 estimate D2E/DX2 ! ! A33 A(1,6,17) 78.4897 estimate D2E/DX2 ! ! A34 A(5,6,14) 115.7937 estimate D2E/DX2 ! ! A35 A(5,6,17) 73.0918 estimate D2E/DX2 ! ! A36 A(5,6,20) 114.6646 estimate D2E/DX2 ! ! A37 A(14,6,17) 118.6759 estimate D2E/DX2 ! ! A38 A(14,6,20) 93.0172 estimate D2E/DX2 ! ! A39 A(5,13,18) 138.4188 estimate D2E/DX2 ! ! A40 A(16,15,21) 108.2733 estimate D2E/DX2 ! ! A41 A(16,15,22) 134.6932 estimate D2E/DX2 ! ! A42 A(21,15,22) 117.0335 estimate D2E/DX2 ! ! A43 A(3,16,15) 103.0079 estimate D2E/DX2 ! ! A44 A(3,16,17) 120.7111 estimate D2E/DX2 ! ! A45 A(15,16,17) 107.9764 estimate D2E/DX2 ! ! A46 A(15,16,19) 121.6363 estimate D2E/DX2 ! ! A47 A(17,16,19) 130.3873 estimate D2E/DX2 ! ! A48 A(6,17,16) 114.0136 estimate D2E/DX2 ! ! A49 A(6,17,18) 103.9877 estimate D2E/DX2 ! ! A50 A(16,17,18) 107.9764 estimate D2E/DX2 ! ! A51 A(16,17,20) 130.3873 estimate D2E/DX2 ! ! A52 A(18,17,20) 121.6363 estimate D2E/DX2 ! ! A53 A(13,18,17) 82.7295 estimate D2E/DX2 ! ! A54 A(13,18,21) 76.0095 estimate D2E/DX2 ! ! A55 A(13,18,23) 107.4368 estimate D2E/DX2 ! ! A56 A(17,18,21) 108.2733 estimate D2E/DX2 ! ! A57 A(17,18,23) 134.6932 estimate D2E/DX2 ! ! A58 A(21,18,23) 117.0335 estimate D2E/DX2 ! ! A59 A(2,19,16) 100.9447 estimate D2E/DX2 ! ! A60 A(1,20,17) 97.8095 estimate D2E/DX2 ! ! A61 A(15,21,18) 107.5007 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 7.4297 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -172.5227 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -60.2912 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -172.5227 estimate D2E/DX2 ! ! D5 D(9,1,2,8) 7.5249 estimate D2E/DX2 ! ! D6 D(9,1,2,19) 119.7564 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 75.5614 estimate D2E/DX2 ! ! D8 D(20,1,2,8) -104.3911 estimate D2E/DX2 ! ! D9 D(20,1,2,19) 7.8404 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 1.6591 estimate D2E/DX2 ! ! D11 D(2,1,6,14) 179.5842 estimate D2E/DX2 ! ! D12 D(2,1,6,17) 62.8565 estimate D2E/DX2 ! ! D13 D(9,1,6,5) -178.3907 estimate D2E/DX2 ! ! D14 D(9,1,6,14) -0.4656 estimate D2E/DX2 ! ! D15 D(9,1,6,17) -117.1933 estimate D2E/DX2 ! ! D16 D(2,1,20,17) -35.94 estimate D2E/DX2 ! ! D17 D(9,1,20,17) -160.2083 estimate D2E/DX2 ! ! D18 D(1,2,3,4) 1.6591 estimate D2E/DX2 ! ! D19 D(1,2,3,7) 179.5842 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -68.5643 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -178.3907 estimate D2E/DX2 ! ! D22 D(8,2,3,7) -0.4656 estimate D2E/DX2 ! ! D23 D(8,2,3,16) 111.386 estimate D2E/DX2 ! ! D24 D(1,2,19,16) 26.0573 estimate D2E/DX2 ! ! D25 D(8,2,19,16) 150.8251 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -18.0675 estimate D2E/DX2 ! ! D27 D(2,3,4,10) 103.8353 estimate D2E/DX2 ! ! D28 D(2,3,4,11) -140.6097 estimate D2E/DX2 ! ! D29 D(7,3,4,5) 163.894 estimate D2E/DX2 ! ! D30 D(7,3,4,10) -74.2032 estimate D2E/DX2 ! ! D31 D(7,3,4,11) 41.3518 estimate D2E/DX2 ! ! D32 D(16,3,4,5) 48.7623 estimate D2E/DX2 ! ! D33 D(16,3,4,10) 170.665 estimate D2E/DX2 ! ! D34 D(16,3,4,11) -73.78 estimate D2E/DX2 ! ! D35 D(19,3,4,5) 52.7788 estimate D2E/DX2 ! ! D36 D(19,3,4,10) 174.6815 estimate D2E/DX2 ! ! D37 D(19,3,4,11) -69.7635 estimate D2E/DX2 ! ! D38 D(2,3,16,15) -178.582 estimate D2E/DX2 ! ! D39 D(2,3,16,17) 61.0434 estimate D2E/DX2 ! ! D40 D(4,3,16,15) 54.6801 estimate D2E/DX2 ! ! D41 D(4,3,16,17) -65.6945 estimate D2E/DX2 ! ! D42 D(7,3,16,15) -60.1636 estimate D2E/DX2 ! ! D43 D(7,3,16,17) 179.4618 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 24.9734 estimate D2E/DX2 ! ! D45 D(3,4,5,12) 147.7836 estimate D2E/DX2 ! ! D46 D(3,4,5,13) -96.0081 estimate D2E/DX2 ! ! D47 D(10,4,5,6) -96.0081 estimate D2E/DX2 ! ! D48 D(10,4,5,12) 26.8021 estimate D2E/DX2 ! ! D49 D(10,4,5,13) 143.0104 estimate D2E/DX2 ! ! D50 D(11,4,5,6) 147.7836 estimate D2E/DX2 ! ! D51 D(11,4,5,12) -89.4062 estimate D2E/DX2 ! ! D52 D(11,4,5,13) 26.8021 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -18.0675 estimate D2E/DX2 ! ! D54 D(4,5,6,14) 163.894 estimate D2E/DX2 ! ! D55 D(4,5,6,17) -81.8932 estimate D2E/DX2 ! ! D56 D(4,5,6,20) -89.4722 estimate D2E/DX2 ! ! D57 D(12,5,6,1) -140.6097 estimate D2E/DX2 ! ! D58 D(12,5,6,14) 41.3518 estimate D2E/DX2 ! ! D59 D(12,5,6,17) 155.5645 estimate D2E/DX2 ! ! D60 D(12,5,6,20) 147.9856 estimate D2E/DX2 ! ! D61 D(13,5,6,1) 103.8353 estimate D2E/DX2 ! ! D62 D(13,5,6,14) -74.2032 estimate D2E/DX2 ! ! D63 D(13,5,6,17) 40.0095 estimate D2E/DX2 ! ! D64 D(13,5,6,20) 32.4306 estimate D2E/DX2 ! ! D65 D(4,5,13,18) 109.3793 estimate D2E/DX2 ! ! D66 D(6,5,13,18) -15.733 estimate D2E/DX2 ! ! D67 D(12,5,13,18) -133.0372 estimate D2E/DX2 ! ! D68 D(1,6,17,16) -62.8893 estimate D2E/DX2 ! ! D69 D(1,6,17,18) 179.7772 estimate D2E/DX2 ! ! D70 D(5,6,17,16) 66.5491 estimate D2E/DX2 ! ! D71 D(5,6,17,18) -50.7845 estimate D2E/DX2 ! ! D72 D(14,6,17,16) 177.1657 estimate D2E/DX2 ! ! D73 D(14,6,17,18) 59.8322 estimate D2E/DX2 ! ! D74 D(5,13,18,17) -23.4569 estimate D2E/DX2 ! ! D75 D(5,13,18,21) -134.4061 estimate D2E/DX2 ! ! D76 D(5,13,18,23) 111.2186 estimate D2E/DX2 ! ! D77 D(21,15,16,3) -128.7629 estimate D2E/DX2 ! ! D78 D(21,15,16,17) -0.006 estimate D2E/DX2 ! ! D79 D(21,15,16,19) -179.9687 estimate D2E/DX2 ! ! D80 D(22,15,16,3) 51.2329 estimate D2E/DX2 ! ! D81 D(22,15,16,17) 179.9897 estimate D2E/DX2 ! ! D82 D(22,15,16,19) 0.0271 estimate D2E/DX2 ! ! D83 D(16,15,21,18) 0.0097 estimate D2E/DX2 ! ! D84 D(22,15,21,18) -179.9869 estimate D2E/DX2 ! ! D85 D(3,16,17,6) 2.8948 estimate D2E/DX2 ! ! D86 D(3,16,17,18) 117.9031 estimate D2E/DX2 ! ! D87 D(3,16,17,20) -62.0552 estimate D2E/DX2 ! ! D88 D(15,16,17,6) -115.0083 estimate D2E/DX2 ! ! D89 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D90 D(15,16,17,20) -179.9583 estimate D2E/DX2 ! ! D91 D(19,16,17,6) 64.9499 estimate D2E/DX2 ! ! D92 D(19,16,17,18) 179.9583 estimate D2E/DX2 ! ! D93 D(19,16,17,20) 0.0 estimate D2E/DX2 ! ! D94 D(15,16,19,2) 144.9254 estimate D2E/DX2 ! ! D95 D(17,16,19,2) -35.028 estimate D2E/DX2 ! ! D96 D(6,17,18,13) 48.8398 estimate D2E/DX2 ! ! D97 D(6,17,18,21) 121.4549 estimate D2E/DX2 ! ! D98 D(6,17,18,23) -58.5409 estimate D2E/DX2 ! ! D99 D(16,17,18,13) -72.609 estimate D2E/DX2 ! ! D100 D(16,17,18,21) 0.006 estimate D2E/DX2 ! ! D101 D(16,17,18,23) -179.9897 estimate D2E/DX2 ! ! D102 D(20,17,18,13) 107.3537 estimate D2E/DX2 ! ! D103 D(20,17,18,21) 179.9687 estimate D2E/DX2 ! ! D104 D(20,17,18,23) -0.0271 estimate D2E/DX2 ! ! D105 D(16,17,20,1) 37.3062 estimate D2E/DX2 ! ! D106 D(18,17,20,1) -142.6472 estimate D2E/DX2 ! ! D107 D(13,18,21,15) 77.3036 estimate D2E/DX2 ! ! D108 D(17,18,21,15) -0.0097 estimate D2E/DX2 ! ! D109 D(23,18,21,15) 179.9869 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 -0.773186 0.160116 1.295909 2 6 0 0.674548 0.231038 1.295909 3 6 0 1.351921 0.339260 0.141567 4 6 0 0.674548 0.428002 -1.175098 5 6 0 -0.773186 -0.036848 -1.175098 6 6 0 -1.450559 0.051894 0.141567 7 1 0 2.450244 0.401281 0.120080 8 1 0 1.184660 0.191932 2.269405 9 1 0 -1.283298 0.199222 2.269405 10 1 0 0.721800 1.501409 -1.512124 11 1 0 1.249009 -0.172969 -1.930708 12 1 0 -1.347647 0.564123 -1.930708 13 1 0 -0.820438 -1.110255 -1.512124 14 1 0 -2.548882 -0.010127 0.120080 15 6 0 1.244511 -1.679885 -1.183898 16 6 0 0.733726 -1.126132 0.110285 17 6 0 -0.601738 -1.311158 0.143986 18 6 0 -1.006244 -1.991724 -1.127100 19 1 0 1.402350 -0.668757 0.840328 20 1 0 -1.332499 -1.047667 0.909343 21 8 0 0.150240 -2.196982 -1.905806 22 8 0 2.340921 -1.767638 -1.703618 23 8 0 -2.061888 -2.377642 -1.592511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449470 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528071 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528071 1.483346 7 H 3.439656 2.136505 1.100283 2.198021 3.501420 8 H 2.186748 1.099745 2.139480 3.490064 3.968640 9 H 1.099745 2.186748 3.389939 3.968640 3.490064 10 H 3.452405 3.082389 2.117153 1.126065 2.171360 11 H 3.822470 3.302164 2.137123 1.123440 2.163041 12 H 3.302164 3.822470 3.410653 2.163041 1.123440 13 H 3.082389 3.452405 3.091105 2.171360 1.126065 14 H 2.136505 3.439656 3.916478 3.501420 2.198021 15 C 3.688651 3.182126 2.417714 2.183603 2.602066 16 C 2.308879 1.803085 1.590760 2.017683 2.260428 17 C 1.876425 2.309589 2.557474 2.528551 1.842077 18 C 3.248954 3.692791 3.550204 2.946599 1.969305 19 H 2.372244 1.243737 1.227563 2.407181 3.032195 20 H 1.386004 2.410967 3.117557 3.248190 2.383167 21 O 4.081618 4.052303 3.473946 2.774775 2.460250 22 O 4.734031 3.970977 2.970159 2.806593 3.601753 23 O 4.055113 4.757758 4.694963 3.941314 2.704497 6 7 8 9 10 6 C 0.000000 7 H 3.916478 0.000000 8 H 3.389939 2.503024 0.000000 9 H 2.139480 4.312744 2.467969 0.000000 10 H 3.091105 2.619521 4.028515 4.473932 0.000000 11 H 3.410653 2.445089 4.216425 4.918542 1.804634 12 H 2.137123 4.319285 4.918542 4.216425 2.310049 13 H 2.117153 3.955527 4.473932 4.028515 3.033033 14 H 1.100283 5.016026 4.312744 2.503024 3.955527 15 C 3.466888 2.735947 3.928433 4.673988 3.240616 16 C 2.481899 2.297721 2.569520 3.238325 3.088094 17 C 1.605745 3.499660 3.157199 2.695028 3.522072 18 C 2.446080 4.385116 4.593981 4.051327 3.916167 19 H 3.024350 1.661873 1.682390 3.163598 3.272125 20 H 1.346274 4.126929 3.118088 1.845785 4.072032 21 O 3.436820 4.018110 4.920297 5.022869 3.762946 22 O 4.592463 2.835848 4.578401 5.726116 3.653066 23 O 3.046866 5.569086 5.661906 4.707529 4.775188 11 12 13 14 15 11 H 0.000000 12 H 2.699246 0.000000 13 H 2.310049 1.804634 0.000000 14 H 4.319285 2.445089 2.619521 0.000000 15 C 1.681827 3.508928 2.167077 4.344914 0.000000 16 C 2.310777 3.369678 2.246751 3.467143 1.497483 17 C 3.004180 2.894377 1.682526 2.341927 2.303881 18 C 3.006630 2.700870 0.979672 2.803911 2.272964 19 H 2.819213 4.094035 3.266456 4.069986 2.268212 20 H 3.936391 3.265576 2.475808 1.782979 3.379695 21 O 2.303160 3.141335 1.509363 4.021418 1.409244 22 O 1.945973 4.369692 3.234658 5.506804 1.216521 23 O 3.992117 3.046063 1.775931 2.962306 3.403836 16 17 18 19 20 16 C 0.000000 17 C 1.348642 0.000000 18 C 2.303881 1.497483 0.000000 19 H 1.090510 2.216741 3.379695 0.000000 20 H 2.216741 1.090510 2.268212 2.761836 0.000000 21 O 2.356226 2.356226 1.409244 3.382973 3.382973 22 O 2.506960 3.504462 3.403836 2.925767 4.565078 23 O 3.504462 2.506960 1.216521 4.565078 2.925767 21 22 23 21 O 0.000000 22 O 2.241495 0.000000 23 O 2.241495 4.446254 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 1.941184 -1.088995 -0.351188 2 6 0 2.149999 0.338930 -0.486791 3 6 0 1.451035 1.204671 0.264871 4 6 0 0.468996 0.762796 1.284999 5 6 0 -0.003854 -0.673834 1.128387 6 6 0 0.946226 -1.562781 0.416040 7 1 0 1.599194 2.291796 0.182226 8 1 0 2.894885 0.675372 -1.222582 9 1 0 2.624838 -1.755986 -0.896327 10 1 0 0.946440 0.890286 2.296836 11 1 0 -0.424220 1.443779 1.261635 12 1 0 -0.219446 -1.098251 2.145986 13 1 0 -0.975862 -0.686888 0.560010 14 1 0 0.766536 -2.642610 0.526957 15 6 0 -0.886800 1.279261 -0.346934 16 6 0 0.377022 0.568535 -0.721204 17 6 0 0.128960 -0.757021 -0.707011 18 6 0 -1.304876 -0.954795 -0.323014 19 1 0 1.293712 1.113450 -0.949147 20 1 0 0.785716 -1.601109 -0.920082 21 8 0 -1.884969 0.312282 -0.113309 22 8 0 -1.204803 2.445779 -0.212644 23 8 0 -2.022621 -1.924365 -0.165852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3600549 1.2209044 0.7944707 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 504.2532803775 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) = 0.933177768892 A.U. after 20 cycles Convg = 0.5425D-08 -V/T = 1.0194 ********************************************************************** 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 -- -1.87024 -1.56490 -1.49564 -1.38190 -1.37442 Alpha occ. eigenvalues -- -1.25236 -1.13670 -1.01835 -0.91802 -0.90394 Alpha occ. eigenvalues -- -0.83780 -0.81800 -0.72193 -0.71304 -0.67465 Alpha occ. eigenvalues -- -0.65439 -0.64215 -0.62542 -0.59564 -0.58423 Alpha occ. eigenvalues -- -0.57613 -0.57242 -0.55242 -0.54924 -0.50231 Alpha occ. eigenvalues -- -0.48851 -0.47349 -0.45538 -0.44063 -0.42922 Alpha occ. eigenvalues -- -0.42471 -0.40655 -0.34149 -0.33006 Alpha virt. eigenvalues -- -0.02362 -0.00183 0.00449 0.04092 0.05311 Alpha virt. eigenvalues -- 0.06143 0.07129 0.08223 0.08644 0.09224 Alpha virt. eigenvalues -- 0.09819 0.10479 0.10691 0.11166 0.11474 Alpha virt. eigenvalues -- 0.12722 0.12918 0.13359 0.13534 0.14184 Alpha virt. eigenvalues -- 0.14391 0.14708 0.15189 0.15806 0.16086 Alpha virt. eigenvalues -- 0.18580 0.22291 0.22494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.192327 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.091259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174385 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145423 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826431 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835848 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836691 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899414 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891402 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846331 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828791 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.629876 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.342344 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.297869 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.579216 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.694824 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.729863 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.295518 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.293864 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.324772 Mulliken atomic charges: 1 1 C -0.192327 2 C -0.225147 3 C -0.091259 4 C -0.174385 5 C -0.169167 6 C -0.145423 7 H 0.173569 8 H 0.164152 9 H 0.163309 10 H 0.100586 11 H 0.150763 12 H 0.108598 13 H 0.153669 14 H 0.171209 15 C 0.370124 16 C -0.342344 17 C -0.297869 18 C 0.420784 19 H 0.305176 20 H 0.270137 21 O -0.295518 22 O -0.293864 23 O -0.324772 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029018 2 C -0.060995 3 C 0.082309 4 C 0.076963 5 C -0.060568 6 C 0.025786 15 C 0.370124 16 C -0.037168 17 C -0.027732 18 C 0.574452 21 O -0.295518 22 O -0.293864 23 O -0.324772 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0715 Y= -0.5139 Z= 0.4808 Tot= 6.1122 N-N= 5.042532803775D+02 E-N=-9.057875006002D+02 KE=-4.820017553956D+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 0.138177018 0.188880575 0.202449327 2 6 -0.195626464 0.183769767 0.237316185 3 6 0.042191927 0.088807808 -0.175692543 4 6 -0.021484805 0.149519670 -0.065529476 5 6 -0.025728205 0.253533806 -0.087632342 6 6 -0.063168530 0.047812150 -0.142160628 7 1 0.018191490 0.016764281 -0.006086477 8 1 -0.000250905 0.010162333 0.015318885 9 1 -0.000998212 0.003302649 0.007349031 10 1 -0.003571104 0.001464559 -0.005673762 11 1 -0.001440044 0.037212585 -0.024288876 12 1 0.000861741 0.000889296 -0.005950667 13 1 -0.003804899 0.255743642 -0.144310529 14 1 -0.013745571 0.009822681 -0.004274407 15 6 0.016275163 -0.095746383 0.008151046 16 6 0.182946885 -0.166507596 -0.048336458 17 6 -0.134928830 -0.175073176 0.036292572 18 6 -0.048528278 -0.264106294 0.086617975 19 1 0.105159998 -0.206325062 0.085944710 20 1 -0.038584000 -0.169889563 0.082942943 21 8 0.082244677 -0.091319271 -0.037718645 22 8 0.027182531 -0.021628911 -0.004698710 23 8 -0.061371582 -0.057089549 -0.010029153 ------------------------------------------------------------------- Cartesian Forces: Max 0.264106294 RMS 0.108110917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.396732584 RMS 0.054462502 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 --- 0.00929 0.01028 0.01342 0.01696 0.02374 Eigenvalues --- 0.02598 0.02919 0.02989 0.03043 0.03073 Eigenvalues --- 0.03421 0.03696 0.04006 0.04341 0.04480 Eigenvalues --- 0.04790 0.05162 0.05898 0.06495 0.07053 Eigenvalues --- 0.07484 0.08217 0.08320 0.09128 0.09620 Eigenvalues --- 0.10877 0.11260 0.12480 0.12732 0.12948 Eigenvalues --- 0.13809 0.15805 0.16585 0.16897 0.17723 Eigenvalues --- 0.19771 0.22066 0.23834 0.24909 0.25000 Eigenvalues --- 0.26226 0.28375 0.29394 0.30201 0.30957 Eigenvalues --- 0.31213 0.31217 0.31217 0.32456 0.33651 Eigenvalues --- 0.33651 0.33710 0.33710 0.38321 0.38784 Eigenvalues --- 0.41900 0.42358 0.44348 0.45783 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.50494194D-01 EMin= 9.28621311D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03689997 RMS(Int)= 0.00060505 Iteration 2 RMS(Cart)= 0.00052341 RMS(Int)= 0.00030854 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00030854 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000803 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 -0.03411 0.00000 -0.03075 -0.03053 2.70857 R2 2.53748 0.15363 0.00000 0.06503 0.06543 2.60291 R3 2.07822 0.00709 0.00000 0.00351 0.00351 2.08172 R4 2.61917 0.12371 0.00000 0.04926 0.04866 2.66783 R5 2.53748 0.15575 0.00000 0.06748 0.06772 2.60521 R6 2.07822 0.01308 0.00000 0.00648 0.00648 2.08469 R7 2.35032 0.18259 0.00000 0.07757 0.07685 2.42717 R8 2.80312 0.12374 0.00000 0.05386 0.05412 2.85724 R9 2.07923 0.01922 0.00000 0.00952 0.00952 2.08875 R10 3.00610 0.19537 0.00000 0.00000 0.00001 3.00611 R11 2.31976 0.18773 0.00000 0.06023 0.06031 2.38007 R12 2.87339 0.03304 0.00000 -0.00510 -0.00520 2.86819 R13 2.12795 0.00294 0.00000 0.00150 0.00150 2.12946 R14 2.12299 -0.00431 0.00000 -0.00219 -0.00219 2.12080 R15 2.80312 0.07452 0.00000 0.02046 0.02058 2.82370 R16 2.12299 0.00404 0.00000 0.00206 0.00206 2.12505 R17 2.12795 0.11499 0.00000 0.04400 0.04443 2.17239 R18 2.07923 0.01325 0.00000 0.00656 0.00656 2.08580 R19 3.03442 0.15832 0.00000 0.00000 0.00000 3.03442 R20 2.54409 0.13034 0.00000 0.03435 0.03452 2.57861 R21 1.85131 0.39673 0.00000 0.15460 0.15455 2.00586 R22 2.82983 0.07159 0.00000 0.03559 0.03523 2.86506 R23 2.66309 0.04034 0.00000 0.01791 0.01768 2.68077 R24 2.29889 0.02807 0.00000 0.00811 0.00811 2.30700 R25 2.54856 0.14041 0.00000 0.08460 0.08450 2.63307 R26 2.06076 0.05536 0.00000 0.00599 0.00619 2.06695 R27 2.82983 0.08720 0.00000 0.04931 0.04884 2.87867 R28 2.06076 0.04383 0.00000 0.01012 0.01019 2.07095 R29 2.66309 0.11006 0.00000 0.04902 0.04924 2.71233 R30 2.29889 0.07520 0.00000 0.02174 0.02174 2.32063 A1 2.10342 -0.00708 0.00000 -0.01249 -0.01242 2.09100 A2 2.05054 0.00207 0.00000 0.00173 0.00175 2.05229 A3 2.03275 0.00138 0.00000 0.00365 0.00346 2.03621 A4 2.12923 0.00501 0.00000 0.01077 0.01065 2.13987 A5 1.66161 0.00065 0.00000 0.00070 0.00069 1.66230 A6 2.10342 -0.01724 0.00000 -0.01674 -0.01673 2.08669 A7 2.05054 0.00279 0.00000 -0.00005 -0.00002 2.05052 A8 2.15205 -0.00742 0.00000 0.00594 0.00590 2.15795 A9 2.12923 0.01445 0.00000 0.01678 0.01673 2.14596 A10 1.59789 0.00219 0.00000 0.00018 0.00019 1.59808 A11 2.13830 0.01975 0.00000 0.02194 0.02080 2.15910 A12 2.12338 -0.01092 0.00000 -0.01055 -0.01050 2.11288 A13 1.31462 0.01290 0.00000 0.01799 0.01767 1.33229 A14 2.02098 -0.01078 0.00000 -0.01303 -0.01324 2.00774 A15 1.43053 0.08020 0.00000 0.05171 0.05176 1.48229 A16 2.18114 0.04736 0.00000 0.05346 0.05316 2.23430 A17 2.02580 -0.03697 0.00000 -0.01923 -0.01938 2.00642 A18 1.58719 -0.00422 0.00000 -0.01366 -0.01327 1.57392 A19 2.00039 -0.02573 0.00000 -0.02054 -0.02025 1.98014 A20 1.87919 0.01671 0.00000 0.01105 0.01088 1.89007 A21 1.90869 0.01405 0.00000 0.01174 0.01175 1.92044 A22 1.90855 0.00900 0.00000 0.00840 0.00851 1.91706 A23 1.90003 0.00231 0.00000 0.00113 0.00100 1.90103 A24 1.86206 -0.01594 0.00000 -0.01134 -0.01137 1.85070 A25 2.00039 0.00493 0.00000 -0.00154 -0.00195 1.99844 A26 1.90003 -0.00044 0.00000 0.00357 0.00374 1.90378 A27 1.90855 -0.01083 0.00000 -0.00581 -0.00565 1.90290 A28 1.90869 0.00458 0.00000 0.00613 0.00618 1.91487 A29 1.87919 -0.01663 0.00000 -0.01304 -0.01287 1.86632 A30 1.86206 0.01956 0.00000 0.01159 0.01128 1.87334 A31 2.13830 0.02246 0.00000 0.02806 0.02748 2.16578 A32 2.12338 -0.00925 0.00000 -0.00996 -0.00992 2.11346 A33 1.36990 0.00534 0.00000 0.01160 0.01107 1.38097 A34 2.02098 -0.01169 0.00000 -0.01681 -0.01707 2.00392 A35 1.27569 0.07796 0.00000 0.04811 0.04800 1.32369 A36 2.00128 0.05869 0.00000 0.05128 0.05095 2.05222 A37 2.07128 -0.03746 0.00000 -0.01585 -0.01557 2.05572 A38 1.62346 -0.00348 0.00000 -0.01065 -0.01033 1.61313 A39 2.41586 -0.04161 0.00000 -0.02099 -0.02071 2.39515 A40 1.88973 0.01391 0.00000 0.00836 0.00783 1.89755 A41 2.35084 -0.00438 0.00000 -0.00277 -0.00250 2.34834 A42 2.04262 -0.00953 0.00000 -0.00559 -0.00533 2.03729 A43 1.79783 0.07828 0.00000 0.04127 0.04129 1.83911 A44 2.10681 -0.06747 0.00000 -0.03419 -0.03433 2.07247 A45 1.88454 -0.00640 0.00000 -0.00407 -0.00372 1.88082 A46 2.12295 0.04563 0.00000 0.02425 0.02318 2.14613 A47 2.27569 -0.03922 0.00000 -0.02016 -0.02016 2.25553 A48 1.98991 -0.02023 0.00000 -0.00778 -0.00781 1.98210 A49 1.81493 0.03164 0.00000 0.01697 0.01686 1.83179 A50 1.88454 -0.01127 0.00000 -0.01169 -0.01171 1.87283 A51 2.27569 -0.02390 0.00000 -0.00700 -0.00703 2.26866 A52 2.12295 0.03517 0.00000 0.01871 0.01851 2.14146 A53 1.44390 -0.00989 0.00000 -0.00143 -0.00177 1.44213 A54 1.32662 0.06641 0.00000 0.03816 0.03823 1.36484 A55 1.87513 -0.00449 0.00000 0.00141 0.00157 1.87670 A56 1.88973 -0.00932 0.00000 -0.00176 -0.00188 1.88785 A57 2.35084 -0.00191 0.00000 -0.00460 -0.00468 2.34616 A58 2.04262 0.01123 0.00000 0.00636 0.00593 2.04855 A59 1.76182 0.04082 0.00000 0.00523 0.00558 1.76740 A60 1.70710 0.05101 0.00000 0.00858 0.00865 1.71575 A61 1.87624 0.01307 0.00000 0.00915 0.00917 1.88541 D1 0.12967 0.00218 0.00000 -0.00054 -0.00073 0.12894 D2 -3.01109 -0.00392 0.00000 0.00442 0.00416 -3.00693 D3 -1.05228 -0.00432 0.00000 0.00958 0.00935 -1.04293 D4 -3.01109 0.00112 0.00000 -0.00924 -0.00927 -3.02036 D5 0.13133 -0.00499 0.00000 -0.00428 -0.00437 0.12696 D6 2.09014 -0.00538 0.00000 0.00087 0.00081 2.09096 D7 1.31879 -0.00236 0.00000 -0.01425 -0.01416 1.30464 D8 -1.82197 -0.00847 0.00000 -0.00929 -0.00926 -1.83123 D9 0.13684 -0.00886 0.00000 -0.00414 -0.00408 0.13276 D10 0.02896 -0.05505 0.00000 -0.04649 -0.04672 -0.01777 D11 3.13434 -0.00240 0.00000 -0.00221 -0.00203 3.13231 D12 1.09705 0.03935 0.00000 0.01046 0.01061 1.10766 D13 -3.11350 -0.05394 0.00000 -0.03739 -0.03775 3.13193 D14 -0.00813 -0.00128 0.00000 0.00688 0.00695 -0.00118 D15 -2.04541 0.04046 0.00000 0.01956 0.01958 -2.02582 D16 -0.62727 0.00642 0.00000 -0.00488 -0.00475 -0.63203 D17 -2.79616 0.00286 0.00000 -0.00906 -0.00889 -2.80505 D18 0.02896 0.05124 0.00000 0.04709 0.04734 0.07630 D19 3.13434 -0.01629 0.00000 -0.01020 -0.01028 3.12406 D20 -1.19667 -0.05215 0.00000 -0.02236 -0.02284 -1.21951 D21 -3.11350 0.05762 0.00000 0.04189 0.04215 -3.07135 D22 -0.00813 -0.00991 0.00000 -0.01540 -0.01547 -0.02359 D23 1.94405 -0.04577 0.00000 -0.02756 -0.02802 1.91603 D24 0.45479 -0.00245 0.00000 0.01122 0.01107 0.46585 D25 2.63239 -0.00067 0.00000 0.01421 0.01411 2.64650 D26 -0.31534 -0.05519 0.00000 -0.04771 -0.04817 -0.36351 D27 1.81227 -0.04830 0.00000 -0.04234 -0.04276 1.76951 D28 -2.45410 -0.05075 0.00000 -0.04363 -0.04402 -2.49812 D29 2.86049 0.00871 0.00000 0.00645 0.00630 2.86679 D30 -1.29509 0.01560 0.00000 0.01181 0.01171 -1.28338 D31 0.72173 0.01315 0.00000 0.01052 0.01045 0.73217 D32 0.85106 0.01311 0.00000 0.00459 0.00473 0.85580 D33 2.97867 0.02000 0.00000 0.00995 0.01014 2.98881 D34 -1.28770 0.01755 0.00000 0.00866 0.00888 -1.27882 D35 0.92116 -0.01240 0.00000 -0.00365 -0.00362 0.91754 D36 3.04877 -0.00551 0.00000 0.00172 0.00179 3.05056 D37 -1.21760 -0.00796 0.00000 0.00043 0.00053 -1.21707 D38 -3.11684 0.02144 0.00000 0.01668 0.01637 -3.10048 D39 1.06541 0.00691 0.00000 0.00909 0.00937 1.07477 D40 0.95435 0.03920 0.00000 0.02161 0.02038 0.97472 D41 -1.14658 0.02468 0.00000 0.01402 0.01338 -1.13321 D42 -1.05005 0.01585 0.00000 0.01302 0.01248 -1.03757 D43 3.13220 0.00133 0.00000 0.00542 0.00548 3.13768 D44 0.43587 0.00117 0.00000 -0.00249 -0.00255 0.43332 D45 2.57931 0.01027 0.00000 0.00715 0.00704 2.58635 D46 -1.67566 0.02742 0.00000 0.01979 0.01948 -1.65618 D47 -1.67566 -0.00957 0.00000 -0.00901 -0.00899 -1.68464 D48 0.46779 -0.00047 0.00000 0.00064 0.00060 0.46839 D49 2.49600 0.01667 0.00000 0.01328 0.01304 2.50904 D50 2.57931 0.00321 0.00000 -0.00072 -0.00065 2.57866 D51 -1.56043 0.01231 0.00000 0.00892 0.00894 -1.55150 D52 0.46779 0.02945 0.00000 0.02156 0.02138 0.48916 D53 -0.31534 0.03931 0.00000 0.03744 0.03791 -0.27743 D54 2.86049 -0.01047 0.00000 -0.00448 -0.00433 2.85616 D55 -1.42931 -0.02029 0.00000 -0.00132 -0.00117 -1.43048 D56 -1.56158 0.01547 0.00000 0.00436 0.00394 -1.55764 D57 -2.45410 0.03287 0.00000 0.02916 0.02962 -2.42448 D58 0.72173 -0.01690 0.00000 -0.01276 -0.01262 0.70910 D59 2.71511 -0.02673 0.00000 -0.00960 -0.00946 2.70565 D60 2.58284 0.00903 0.00000 -0.00391 -0.00435 2.57849 D61 1.81227 0.01640 0.00000 0.01934 0.02012 1.83238 D62 -1.29509 -0.03338 0.00000 -0.02258 -0.02212 -1.31721 D63 0.69830 -0.04320 0.00000 -0.01942 -0.01896 0.67933 D64 0.56602 -0.00744 0.00000 -0.01373 -0.01385 0.55217 D65 1.90903 0.00122 0.00000 -0.00191 -0.00204 1.90699 D66 -0.27459 0.01288 0.00000 0.01221 0.01208 -0.26252 D67 -2.32194 0.00587 0.00000 0.00568 0.00565 -2.31629 D68 -1.09762 -0.01346 0.00000 -0.01080 -0.01093 -1.10855 D69 3.13770 -0.00946 0.00000 -0.00340 -0.00333 3.13438 D70 1.16150 -0.03034 0.00000 -0.00934 -0.00853 1.15297 D71 -0.88636 -0.02634 0.00000 -0.00194 -0.00093 -0.88729 D72 3.09212 -0.00264 0.00000 -0.00411 -0.00401 3.08812 D73 1.04427 0.00136 0.00000 0.00330 0.00360 1.04786 D74 -0.40940 0.01205 0.00000 0.01574 0.01559 -0.39381 D75 -2.34583 0.03417 0.00000 0.02600 0.02559 -2.32024 D76 1.94113 0.00632 0.00000 0.01061 0.01029 1.95142 D77 -2.24734 0.05102 0.00000 0.02899 0.02923 -2.21811 D78 -0.00011 0.01428 0.00000 0.01088 0.01111 0.01101 D79 -3.14105 -0.01147 0.00000 -0.02581 -0.02660 3.11554 D80 0.89418 0.04770 0.00000 0.03351 0.03377 0.92796 D81 3.14141 0.01097 0.00000 0.01539 0.01566 -3.12611 D82 0.00047 -0.01478 0.00000 -0.02130 -0.02205 -0.02158 D83 0.00017 0.00959 0.00000 0.00454 0.00429 0.00446 D84 -3.14136 0.01223 0.00000 0.00093 0.00066 -3.14070 D85 0.05052 0.00312 0.00000 -0.00088 -0.00094 0.04958 D86 2.05780 0.02342 0.00000 0.00811 0.00792 2.06572 D87 -1.08307 0.01577 0.00000 -0.01577 -0.01577 -1.09884 D88 -2.00727 -0.05102 0.00000 -0.02978 -0.02972 -2.03700 D89 0.00000 -0.03072 0.00000 -0.02079 -0.02086 -0.02086 D90 -3.14086 -0.03836 0.00000 -0.04466 -0.04455 3.09777 D91 1.13359 -0.02219 0.00000 0.01125 0.01115 1.14474 D92 3.14086 -0.00189 0.00000 0.02024 0.02001 -3.12231 D93 0.00000 -0.00954 0.00000 -0.00363 -0.00368 -0.00368 D94 2.52943 0.06355 0.00000 0.04942 0.05013 2.57955 D95 -0.61135 0.03137 0.00000 0.00360 0.00375 -0.60761 D96 0.85242 -0.04467 0.00000 -0.02259 -0.02285 0.82956 D97 2.11979 0.02540 0.00000 0.01847 0.01809 2.13788 D98 -1.02173 -0.02811 0.00000 -0.02235 -0.02251 -1.04424 D99 -1.26727 -0.03253 0.00000 -0.01686 -0.01691 -1.28418 D100 0.00011 0.03754 0.00000 0.02420 0.02404 0.02414 D101 -3.14141 -0.01597 0.00000 -0.01662 -0.01657 3.12520 D102 1.87368 -0.02572 0.00000 0.00448 0.00465 1.87832 D103 3.14105 0.04436 0.00000 0.04554 0.04560 -3.09654 D104 -0.00047 -0.00916 0.00000 0.00473 0.00499 0.00452 D105 0.65112 -0.01765 0.00000 0.00200 0.00199 0.65311 D106 -2.48966 -0.02617 0.00000 -0.02466 -0.02487 -2.51454 D107 1.34920 -0.00948 0.00000 -0.00284 -0.00349 1.34572 D108 -0.00017 -0.02784 0.00000 -0.01689 -0.01690 -0.01707 D109 3.14136 0.01487 0.00000 0.01568 0.01575 -3.12608 Item Value Threshold Converged? Maximum Force 0.338791 0.000450 NO RMS Force 0.048594 0.000300 NO Maximum Displacement 0.211519 0.001800 NO RMS Displacement 0.036859 0.001200 NO Predicted change in Energy=-2.245651D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765182 0.169998 1.330843 2 6 0 0.666533 0.237688 1.331632 3 6 0 1.343152 0.341106 0.134939 4 6 0 0.659352 0.484912 -1.205898 5 6 0 -0.783825 0.014938 -1.201501 6 6 0 -1.444495 0.054900 0.138149 7 1 0 2.445885 0.411565 0.107567 8 1 0 1.177595 0.197959 2.308476 9 1 0 -1.278142 0.206019 2.305060 10 1 0 0.707942 1.567925 -1.513367 11 1 0 1.225444 -0.085484 -1.989287 12 1 0 -1.373509 0.631819 -1.933823 13 1 0 -0.823875 -1.075867 -1.562156 14 1 0 -2.546198 -0.007673 0.113401 15 6 0 1.276817 -1.752778 -1.176239 16 6 0 0.764424 -1.140482 0.112628 17 6 0 -0.616705 -1.320984 0.149350 18 6 0 -1.015423 -2.030098 -1.138556 19 1 0 1.422834 -0.686501 0.858790 20 1 0 -1.341388 -1.053850 0.926828 21 8 0 0.175947 -2.280282 -1.898910 22 8 0 2.379215 -1.879569 -1.685188 23 8 0 -2.077478 -2.434761 -1.603671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433315 0.000000 3 C 2.429925 1.378616 0.000000 4 C 2.926350 2.549554 1.511987 0.000000 5 C 2.537156 2.927443 2.533079 1.517780 0.000000 6 C 1.377401 2.431924 2.802303 2.533288 1.494237 7 H 3.444664 2.166716 1.105321 2.218619 3.507421 8 H 2.175070 1.103171 2.184528 3.563950 4.024997 9 H 1.101600 2.174932 3.405709 4.019762 3.546383 10 H 3.494828 3.140901 2.150694 1.126861 2.175867 11 H 3.879579 3.383094 2.169832 1.122280 2.160522 12 H 3.352817 3.870440 3.427030 2.164251 1.124528 13 H 3.150408 3.510093 3.095795 2.182410 1.149578 14 H 2.164659 3.444696 3.905016 3.501248 2.198963 15 C 3.761953 3.259420 2.471425 2.321508 2.715088 16 C 2.353954 1.842527 1.590764 2.095580 2.336452 17 C 1.908140 2.339647 2.569784 2.593507 1.907201 18 C 3.316772 3.751487 3.578725 3.022364 2.059070 19 H 2.396631 1.284405 1.259479 2.493601 3.099381 20 H 1.411753 2.421505 3.127258 3.304431 2.446011 21 O 4.161839 4.125197 3.517184 2.891409 2.583713 22 O 4.815019 4.064143 3.052489 2.962840 3.718593 23 O 4.137423 4.825721 4.735917 4.021561 2.799340 6 7 8 9 10 6 C 0.000000 7 H 3.906815 0.000000 8 H 3.406778 2.549154 0.000000 9 H 2.178534 4.328926 2.455752 0.000000 10 H 3.106402 2.642923 4.087036 4.514388 0.000000 11 H 3.416763 2.476556 4.307365 4.979391 1.796683 12 H 2.151962 4.336307 4.969251 4.261282 2.320671 13 H 2.134207 3.961282 4.539857 4.099384 3.055892 14 H 1.103756 5.009659 4.327501 2.541062 3.964632 15 C 3.521485 2.774754 3.994804 4.741745 3.385903 16 C 2.511755 2.288272 2.604589 3.285102 3.159512 17 C 1.605745 3.518939 3.191946 2.723292 3.586797 18 C 2.482196 4.415336 4.653557 4.114332 4.007023 19 H 3.048045 1.678308 1.715809 3.191170 3.349722 20 H 1.364541 4.142712 3.133887 1.868367 4.126500 21 O 3.496930 4.052728 4.984684 5.096021 3.903890 22 O 4.656983 2.909933 4.659331 5.800691 3.835087 23 O 3.103711 5.611659 5.729887 4.784437 4.877316 11 12 13 14 15 11 H 0.000000 12 H 2.696694 0.000000 13 H 2.315817 1.832055 0.000000 14 H 4.318870 2.444437 2.629625 0.000000 15 C 1.855682 3.644786 2.240546 4.395908 0.000000 16 C 2.396583 3.449604 2.309062 3.499067 1.516124 17 C 3.081192 2.953947 1.741338 2.334314 2.351395 18 C 3.086544 2.801156 1.061454 2.828581 2.309262 19 H 2.917486 4.166076 3.325701 4.095074 2.302088 20 H 4.003759 3.320517 2.542311 1.791010 3.430217 21 O 2.434491 3.298843 1.601144 4.077281 1.418601 22 O 2.154624 4.522370 3.304673 5.567640 1.220814 23 O 4.071498 3.163620 1.849280 3.009783 3.449506 16 17 18 19 20 16 C 0.000000 17 C 1.393358 0.000000 18 C 2.350475 1.523326 0.000000 19 H 1.093783 2.250687 3.426331 0.000000 20 H 2.259396 1.095900 2.307623 2.789355 0.000000 21 O 2.385735 2.396648 1.435302 3.420493 3.433837 22 O 2.527043 3.557118 3.441662 2.968147 4.620317 23 O 3.563319 2.539181 1.228025 4.623020 2.975259 21 22 23 21 O 0.000000 22 O 2.249586 0.000000 23 O 2.277927 4.491881 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 2.039056 -0.960499 -0.418323 2 6 0 2.154719 0.463436 -0.534180 3 6 0 1.388908 1.276002 0.274431 4 6 0 0.480839 0.757165 1.366365 5 6 0 0.092551 -0.699217 1.187918 6 6 0 1.061274 -1.504897 0.384675 7 1 0 1.470236 2.376854 0.217467 8 1 0 2.861492 0.857528 -1.283946 9 1 0 2.746740 -1.578306 -0.993668 10 1 0 1.002452 0.895452 2.355613 11 1 0 -0.452108 1.378802 1.418224 12 1 0 -0.044648 -1.169709 2.200034 13 1 0 -0.919266 -0.753528 0.644958 14 1 0 0.947547 -2.598404 0.482578 15 6 0 -1.002347 1.252513 -0.349499 16 6 0 0.329043 0.628868 -0.719768 17 6 0 0.165697 -0.754879 -0.717067 18 6 0 -1.275086 -1.040296 -0.313083 19 1 0 1.213864 1.220509 -0.971589 20 1 0 0.878800 -1.548644 -0.966902 21 8 0 -1.941743 0.215443 -0.116159 22 8 0 -1.406064 2.397697 -0.223186 23 8 0 -1.941323 -2.061857 -0.169604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3190971 1.1616693 0.7715655 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 498.0343816132 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) = 0.725247098823 A.U. after 16 cycles Convg = 0.7460D-08 -V/T = 1.0151 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 0.114904572 0.171274139 0.157859855 2 6 -0.162673216 0.169955299 0.186734006 3 6 0.011705702 0.063237091 -0.158708438 4 6 -0.009506434 0.114424022 -0.034957392 5 6 -0.018560086 0.209013750 -0.073426747 6 6 -0.032460211 0.032323081 -0.118933538 7 1 0.012046502 0.016343451 -0.005163179 8 1 0.000757107 0.009844725 0.008838843 9 1 -0.002204069 0.002568131 0.003253572 10 1 -0.003333832 0.000062793 -0.002857537 11 1 0.002868862 0.017551134 -0.011718400 12 1 0.001502239 -0.001037752 -0.003997874 13 1 -0.009093883 0.197884509 -0.110422208 14 1 -0.010189346 0.009965852 -0.002714155 15 6 -0.002896315 -0.062933949 0.013762944 16 6 0.125783481 -0.145664007 -0.070427193 17 6 -0.090218887 -0.155183103 0.005060873 18 6 -0.023705235 -0.197680288 0.062897392 19 1 0.092861009 -0.188813980 0.080371450 20 1 -0.032281623 -0.161637775 0.076316387 21 8 0.051824734 -0.059713956 -0.004831590 22 8 0.003858930 -0.006973243 0.001195701 23 8 -0.020990001 -0.034809926 0.001867229 ------------------------------------------------------------------- Cartesian Forces: Max 0.209013750 RMS 0.087936596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.298605539 RMS 0.040772609 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= -2.08D-01 DEPred=-2.25D-01 R= 9.26D-01 SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0836D+00 Trust test= 9.26D-01 RLast= 3.61D-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)= 0.06844660 RMS(Int)= 0.00723443 Iteration 2 RMS(Cart)= 0.00800872 RMS(Int)= 0.00181926 Iteration 3 RMS(Cart)= 0.00003369 RMS(Int)= 0.00181868 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00181868 Iteration 1 RMS(Cart)= 0.00007270 RMS(Int)= 0.00006182 Iteration 2 RMS(Cart)= 0.00003452 RMS(Int)= 0.00006910 Iteration 3 RMS(Cart)= 0.00001639 RMS(Int)= 0.00007680 Iteration 4 RMS(Cart)= 0.00000777 RMS(Int)= 0.00008116 Iteration 5 RMS(Cart)= 0.00000369 RMS(Int)= 0.00008335 Iteration 6 RMS(Cart)= 0.00000175 RMS(Int)= 0.00008443 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00008495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70857 -0.03687 -0.06106 0.00000 -0.05972 2.64885 R2 2.60291 0.11626 0.13086 0.00000 0.13322 2.73613 R3 2.08172 0.00399 0.00701 0.00000 0.00701 2.08874 R4 2.66783 0.11224 0.09732 0.00000 0.09357 2.76140 R5 2.60521 0.12193 0.13545 0.00000 0.13689 2.74209 R6 2.08469 0.00782 0.01295 0.00000 0.01295 2.09764 R7 2.42717 0.15215 0.15370 0.00000 0.14943 2.57661 R8 2.85724 0.07441 0.10824 0.00000 0.10967 2.96691 R9 2.08875 0.01319 0.01904 0.00000 0.01904 2.10780 R10 3.00611 0.15631 0.00001 0.00000 0.00000 3.00611 R11 2.38007 0.14992 0.12062 0.00000 0.12054 2.50061 R12 2.86819 0.01492 -0.01040 0.00000 -0.01099 2.85720 R13 2.12946 0.00070 0.00301 0.00000 0.00301 2.13247 R14 2.12080 0.00071 -0.00439 0.00000 -0.00439 2.11641 R15 2.82370 0.05618 0.04116 0.00000 0.04172 2.86542 R16 2.12505 0.00125 0.00411 0.00000 0.00411 2.12916 R17 2.17239 0.07901 0.08887 0.00000 0.09090 2.26328 R18 2.08580 0.00967 0.01313 0.00000 0.01313 2.09892 R19 3.03442 0.12970 0.00000 0.00000 0.00000 3.03442 R20 2.57861 0.11292 0.06904 0.00000 0.06984 2.64845 R21 2.00586 0.29861 0.30909 0.00000 0.30841 2.31427 R22 2.86506 0.02332 0.07045 0.00000 0.06842 2.93348 R23 2.68077 0.01220 0.03536 0.00000 0.03430 2.71507 R24 2.30700 0.00371 0.01623 0.00000 0.01623 2.32323 R25 2.63307 0.08344 0.16900 0.00000 0.16812 2.80118 R26 2.06695 0.04870 0.01237 0.00000 0.01341 2.08036 R27 2.87867 0.04243 0.09767 0.00000 0.09541 2.97408 R28 2.07095 0.03877 0.02037 0.00000 0.02069 2.09164 R29 2.71233 0.05620 0.09849 0.00000 0.09980 2.81213 R30 2.32063 0.02892 0.04348 0.00000 0.04348 2.36411 A1 2.09100 -0.00724 -0.02484 0.00000 -0.02416 2.06684 A2 2.05229 0.00293 0.00349 0.00000 0.00347 2.05576 A3 2.03621 -0.00417 0.00692 0.00000 0.00595 2.04216 A4 2.13987 0.00430 0.02129 0.00000 0.02045 2.16032 A5 1.66230 0.00187 0.00138 0.00000 0.00133 1.66364 A6 2.08669 -0.01407 -0.03346 0.00000 -0.03315 2.05354 A7 2.05052 0.00360 -0.00003 0.00000 0.00011 2.05063 A8 2.15795 -0.01020 0.01179 0.00000 0.01157 2.16952 A9 2.14596 0.01048 0.03347 0.00000 0.03295 2.17891 A10 1.59808 0.00301 0.00038 0.00000 0.00054 1.59862 A11 2.15910 0.01502 0.04160 0.00000 0.03440 2.19350 A12 2.11288 -0.00750 -0.02100 0.00000 -0.02051 2.09237 A13 1.33229 0.01395 0.03534 0.00000 0.03328 1.36557 A14 2.00774 -0.01155 -0.02649 0.00000 -0.02748 1.98025 A15 1.48229 0.05800 0.10353 0.00000 0.10362 1.58591 A16 2.23430 0.03335 0.10632 0.00000 0.10434 2.33864 A17 2.00642 -0.02659 -0.03876 0.00000 -0.03942 1.96700 A18 1.57392 -0.00138 -0.02655 0.00000 -0.02432 1.54960 A19 1.98014 -0.01578 -0.04050 0.00000 -0.03869 1.94144 A20 1.89007 0.01111 0.02176 0.00000 0.02076 1.91083 A21 1.92044 0.00497 0.02349 0.00000 0.02341 1.94385 A22 1.91706 0.00597 0.01702 0.00000 0.01757 1.93463 A23 1.90103 0.00246 0.00199 0.00000 0.00122 1.90225 A24 1.85070 -0.00824 -0.02273 0.00000 -0.02282 1.82787 A25 1.99844 0.00100 -0.00389 0.00000 -0.00601 1.99243 A26 1.90378 0.00229 0.00748 0.00000 0.00843 1.91220 A27 1.90290 -0.00830 -0.01131 0.00000 -0.01056 1.89234 A28 1.91487 0.00600 0.01237 0.00000 0.01258 1.92746 A29 1.86632 -0.01467 -0.02574 0.00000 -0.02466 1.84166 A30 1.87334 0.01430 0.02255 0.00000 0.02074 1.89407 A31 2.16578 0.01688 0.05496 0.00000 0.05099 2.21677 A32 2.11346 -0.00796 -0.01984 0.00000 -0.01941 2.09405 A33 1.38097 0.00938 0.02214 0.00000 0.01888 1.39985 A34 2.00392 -0.00922 -0.03413 0.00000 -0.03533 1.96859 A35 1.32369 0.05645 0.09600 0.00000 0.09500 1.41870 A36 2.05222 0.04082 0.10190 0.00000 0.09969 2.15191 A37 2.05572 -0.02825 -0.03113 0.00000 -0.02930 2.02642 A38 1.61313 -0.00181 -0.02066 0.00000 -0.01870 1.59443 A39 2.39515 -0.02714 -0.04143 0.00000 -0.03968 2.35547 A40 1.89755 0.01132 0.01565 0.00000 0.01249 1.91004 A41 2.34834 -0.00487 -0.00501 0.00000 -0.00344 2.34490 A42 2.03729 -0.00643 -0.01066 0.00000 -0.00912 2.02817 A43 1.83911 0.05334 0.08257 0.00000 0.08236 1.92148 A44 2.07247 -0.04736 -0.06867 0.00000 -0.06920 2.00327 A45 1.88082 -0.00457 -0.00744 0.00000 -0.00535 1.87547 A46 2.14613 0.03192 0.04635 0.00000 0.03918 2.18531 A47 2.25553 -0.02806 -0.04032 0.00000 -0.03995 2.21557 A48 1.98210 -0.01819 -0.01561 0.00000 -0.01557 1.96653 A49 1.83179 0.02360 0.03372 0.00000 0.03302 1.86480 A50 1.87283 -0.00877 -0.02342 0.00000 -0.02364 1.84920 A51 2.26866 -0.01865 -0.01405 0.00000 -0.01422 2.25444 A52 2.14146 0.02731 0.03702 0.00000 0.03590 2.17737 A53 1.44213 -0.00533 -0.00355 0.00000 -0.00571 1.43642 A54 1.36484 0.04602 0.07646 0.00000 0.07655 1.44139 A55 1.87670 -0.00427 0.00315 0.00000 0.00432 1.88103 A56 1.88785 -0.00620 -0.00376 0.00000 -0.00442 1.88343 A57 2.34616 -0.00060 -0.00935 0.00000 -0.00978 2.33638 A58 2.04855 0.00563 0.01185 0.00000 0.00920 2.05775 A59 1.76740 0.03178 0.01116 0.00000 0.01287 1.78027 A60 1.71575 0.03850 0.01730 0.00000 0.01756 1.73331 A61 1.88541 0.00756 0.01835 0.00000 0.01844 1.90385 D1 0.12894 -0.00063 -0.00147 0.00000 -0.00282 0.12612 D2 -3.00693 -0.00239 0.00833 0.00000 0.00672 -3.00020 D3 -1.04293 -0.00317 0.01870 0.00000 0.01744 -1.02549 D4 -3.02036 -0.00235 -0.01854 0.00000 -0.01893 -3.03929 D5 0.12696 -0.00412 -0.00874 0.00000 -0.00939 0.11757 D6 2.09096 -0.00489 0.00163 0.00000 0.00133 2.09228 D7 1.30464 -0.00389 -0.02832 0.00000 -0.02803 1.27660 D8 -1.83123 -0.00566 -0.01853 0.00000 -0.01849 -1.84972 D9 0.13276 -0.00644 -0.00815 0.00000 -0.00777 0.12499 D10 -0.01777 -0.04541 -0.09345 0.00000 -0.09489 -0.11266 D11 3.13231 -0.00027 -0.00405 0.00000 -0.00299 3.12932 D12 1.10766 0.02802 0.02122 0.00000 0.02190 1.12957 D13 3.13193 -0.04358 -0.07550 0.00000 -0.07765 3.05428 D14 -0.00118 0.00156 0.01390 0.00000 0.01425 0.01307 D15 -2.02582 0.02985 0.03917 0.00000 0.03915 -1.98668 D16 -0.63203 -0.00051 -0.00951 0.00000 -0.00881 -0.64084 D17 -2.80505 -0.00340 -0.01778 0.00000 -0.01669 -2.82174 D18 0.07630 0.04342 0.09468 0.00000 0.09602 0.17232 D19 3.12406 -0.01170 -0.02056 0.00000 -0.02096 3.10309 D20 -1.21951 -0.03484 -0.04568 0.00000 -0.04815 -1.26766 D21 -3.07135 0.04525 0.08431 0.00000 0.08557 -2.98578 D22 -0.02359 -0.00986 -0.03093 0.00000 -0.03141 -0.05500 D23 1.91603 -0.03300 -0.05605 0.00000 -0.05860 1.85743 D24 0.46585 0.00203 0.02213 0.00000 0.02106 0.48691 D25 2.64650 0.00413 0.02822 0.00000 0.02753 2.67404 D26 -0.36351 -0.04492 -0.09634 0.00000 -0.09878 -0.46229 D27 1.76951 -0.03977 -0.08551 0.00000 -0.08764 1.68187 D28 -2.49812 -0.04068 -0.08804 0.00000 -0.09004 -2.58816 D29 2.86679 0.00709 0.01260 0.00000 0.01161 2.87840 D30 -1.28338 0.01224 0.02342 0.00000 0.02275 -1.26063 D31 0.73217 0.01133 0.02090 0.00000 0.02036 0.75253 D32 0.85580 0.01050 0.00947 0.00000 0.01030 0.86609 D33 2.98881 0.01565 0.02029 0.00000 0.02144 3.01025 D34 -1.27882 0.01474 0.01777 0.00000 0.01904 -1.25978 D35 0.91754 -0.00609 -0.00724 0.00000 -0.00719 0.91035 D36 3.05056 -0.00094 0.00358 0.00000 0.00395 3.05450 D37 -1.21707 -0.00185 0.00106 0.00000 0.00155 -1.21552 D38 -3.10048 0.01061 0.03273 0.00000 0.03065 -3.06983 D39 1.07477 0.00445 0.01873 0.00000 0.02015 1.09492 D40 0.97472 0.01995 0.04075 0.00000 0.03349 1.00821 D41 -1.13321 0.01379 0.02675 0.00000 0.02298 -1.11023 D42 -1.03757 0.00858 0.02496 0.00000 0.02171 -1.01587 D43 3.13768 0.00242 0.01096 0.00000 0.01120 -3.13430 D44 0.43332 -0.00251 -0.00510 0.00000 -0.00530 0.42801 D45 2.58635 0.00784 0.01407 0.00000 0.01347 2.59981 D46 -1.65618 0.02160 0.03895 0.00000 0.03710 -1.61908 D47 -1.68464 -0.01034 -0.01797 0.00000 -0.01775 -1.70240 D48 0.46839 0.00002 0.00120 0.00000 0.00102 0.46940 D49 2.50904 0.01378 0.02608 0.00000 0.02465 2.53369 D50 2.57866 -0.00516 -0.00130 0.00000 -0.00076 2.57789 D51 -1.55150 0.00520 0.01787 0.00000 0.01801 -1.53349 D52 0.48916 0.01896 0.04275 0.00000 0.04164 0.53080 D53 -0.27743 0.03696 0.07581 0.00000 0.07858 -0.19885 D54 2.85616 -0.00563 -0.00866 0.00000 -0.00772 2.84844 D55 -1.43048 -0.01399 -0.00234 0.00000 -0.00172 -1.43220 D56 -1.55764 0.01198 0.00789 0.00000 0.00535 -1.55229 D57 -2.42448 0.02856 0.05924 0.00000 0.06200 -2.36248 D58 0.70910 -0.01403 -0.02524 0.00000 -0.02429 0.68481 D59 2.70565 -0.02239 -0.01892 0.00000 -0.01830 2.68735 D60 2.57849 0.00357 -0.00869 0.00000 -0.01123 2.56726 D61 1.83238 0.01662 0.04023 0.00000 0.04481 1.87719 D62 -1.31721 -0.02597 -0.04425 0.00000 -0.04148 -1.35870 D63 0.67933 -0.03432 -0.03793 0.00000 -0.03549 0.64384 D64 0.55217 -0.00836 -0.02770 0.00000 -0.02842 0.52375 D65 1.90699 -0.00531 -0.00408 0.00000 -0.00468 1.90231 D66 -0.26252 0.00766 0.02415 0.00000 0.02337 -0.23914 D67 -2.31629 0.00092 0.01130 0.00000 0.01117 -2.30512 D68 -1.10855 -0.01007 -0.02185 0.00000 -0.02223 -1.13078 D69 3.13438 -0.00473 -0.00665 0.00000 -0.00579 3.12859 D70 1.15297 -0.02143 -0.01707 0.00000 -0.01261 1.14036 D71 -0.88729 -0.01610 -0.00187 0.00000 0.00382 -0.88346 D72 3.08812 -0.00351 -0.00801 0.00000 -0.00728 3.08084 D73 1.04786 0.00182 0.00719 0.00000 0.00915 1.05702 D74 -0.39381 0.00840 0.03117 0.00000 0.03023 -0.36358 D75 -2.32024 0.02335 0.05118 0.00000 0.04895 -2.27129 D76 1.95142 0.00554 0.02058 0.00000 0.01863 1.97005 D77 -2.21811 0.03510 0.05845 0.00000 0.05966 -2.15846 D78 0.01101 0.00815 0.02223 0.00000 0.02357 0.03458 D79 3.11554 -0.01128 -0.05319 0.00000 -0.05770 3.05785 D80 0.92796 0.03138 0.06755 0.00000 0.06898 0.99693 D81 -3.12611 0.00443 0.03132 0.00000 0.03289 -3.09322 D82 -0.02158 -0.01500 -0.04410 0.00000 -0.04837 -0.06995 D83 0.00446 0.00847 0.00859 0.00000 0.00713 0.01159 D84 -3.14070 0.01144 0.00133 0.00000 -0.00030 -3.14100 D85 0.04958 0.00134 -0.00188 0.00000 -0.00228 0.04730 D86 2.06572 0.01461 0.01584 0.00000 0.01472 2.08044 D87 -1.09884 0.00950 -0.03154 0.00000 -0.03165 -1.13049 D88 -2.03700 -0.03358 -0.05945 0.00000 -0.05908 -2.09608 D89 -0.02086 -0.02032 -0.04172 0.00000 -0.04208 -0.06294 D90 3.09777 -0.02543 -0.08910 0.00000 -0.08845 3.00932 D91 1.14474 -0.01428 0.02230 0.00000 0.02175 1.16649 D92 -3.12231 -0.00102 0.04002 0.00000 0.03876 -3.08355 D93 -0.00368 -0.00613 -0.00736 0.00000 -0.00761 -0.01129 D94 2.57955 0.03716 0.10025 0.00000 0.10411 2.68366 D95 -0.60761 0.01424 0.00749 0.00000 0.00830 -0.59930 D96 0.82956 -0.03610 -0.04571 0.00000 -0.04700 0.78256 D97 2.13788 0.01278 0.03619 0.00000 0.03393 2.17181 D98 -1.04424 -0.02472 -0.04502 0.00000 -0.04589 -1.09014 D99 -1.28418 -0.02300 -0.03382 0.00000 -0.03395 -1.31813 D100 0.02414 0.02588 0.04807 0.00000 0.04698 0.07112 D101 3.12520 -0.01162 -0.03314 0.00000 -0.03285 3.09236 D102 1.87832 -0.01765 0.00930 0.00000 0.01056 1.88888 D103 -3.09654 0.03123 0.09119 0.00000 0.09149 -3.00505 D104 0.00452 -0.00628 0.00998 0.00000 0.01166 0.01618 D105 0.65311 -0.00596 0.00399 0.00000 0.00396 0.65707 D106 -2.51454 -0.01228 -0.04975 0.00000 -0.05115 -2.56568 D107 1.34572 -0.00749 -0.00697 0.00000 -0.01091 1.33481 D108 -0.01707 -0.02090 -0.03381 0.00000 -0.03381 -0.05088 D109 -3.12608 0.00936 0.03149 0.00000 0.03171 -3.09437 Item Value Threshold Converged? Maximum Force 0.251069 0.000450 NO RMS Force 0.035608 0.000300 NO Maximum Displacement 0.419862 0.001800 NO RMS Displacement 0.073317 0.001200 NO Predicted change in Energy=-2.234994D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748174 0.188204 1.398749 2 6 0 0.652229 0.248734 1.400460 3 6 0 1.323996 0.341810 0.117642 4 6 0 0.626099 0.599730 -1.264888 5 6 0 -0.807474 0.119356 -1.252777 6 6 0 -1.430918 0.061518 0.128231 7 1 0 2.435230 0.429227 0.077277 8 1 0 1.165740 0.206840 2.383672 9 1 0 -1.266368 0.217168 2.374634 10 1 0 0.679154 1.699068 -1.513979 11 1 0 1.173603 0.091891 -2.099541 12 1 0 -1.427341 0.764617 -1.937514 13 1 0 -0.833233 -1.005450 -1.663364 14 1 0 -2.539465 -0.000493 0.097616 15 6 0 1.342382 -1.897545 -1.155881 16 6 0 0.826524 -1.169162 0.114190 17 6 0 -0.645447 -1.338706 0.157052 18 6 0 -1.031129 -2.105231 -1.162260 19 1 0 1.463962 -0.721818 0.892325 20 1 0 -1.357661 -1.064927 0.958869 21 8 0 0.227991 -2.444609 -1.879145 22 8 0 2.455020 -2.101751 -1.637297 23 8 0 -2.105801 -2.547975 -1.625007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401712 0.000000 3 C 2.441048 1.451053 0.000000 4 C 3.025383 2.688486 1.570023 0.000000 5 C 2.653082 3.031029 2.543757 1.511965 0.000000 6 C 1.447897 2.448084 2.769156 2.542001 1.516314 7 H 3.455205 2.227663 1.115398 2.259078 3.518550 8 H 2.152553 1.110025 2.275555 3.709119 4.138235 9 H 1.105312 2.151982 3.437955 4.119940 3.657630 10 H 3.578262 3.255479 2.218143 1.128452 2.184898 11 H 3.992560 3.542095 2.236287 1.119959 2.154630 12 H 3.453139 3.966461 3.460100 2.167079 1.126704 13 H 3.287641 3.628580 3.104953 2.205683 1.197678 14 H 2.221998 3.456360 3.878647 3.498211 2.199481 15 C 3.904729 3.408475 2.576221 2.600255 2.949434 16 C 2.443810 1.922315 1.590763 2.251889 2.489744 17 C 1.970741 2.397914 2.589285 2.719610 2.034653 18 C 3.449445 3.865537 3.629432 3.173917 2.237633 19 H 2.445026 1.363481 1.323264 2.664971 3.235500 20 H 1.461269 2.441386 3.142906 3.413426 2.568386 21 O 4.316154 4.264959 3.598961 3.131102 2.835214 22 O 4.972114 4.242971 3.214035 3.283541 3.965481 23 O 4.298014 4.958000 4.811569 4.183421 2.989793 6 7 8 9 10 6 C 0.000000 7 H 3.883929 0.000000 8 H 3.442493 2.642068 0.000000 9 H 2.257793 4.361725 2.432146 0.000000 10 H 3.135415 2.688568 4.201808 4.593734 0.000000 11 H 3.427451 2.538510 4.484693 5.097783 1.780556 12 H 2.182124 4.369362 5.070289 4.349740 2.343054 13 H 2.169207 3.971269 4.673761 4.241206 3.102265 14 H 1.110702 4.993262 4.358621 2.617816 3.980609 15 C 3.630160 2.851116 4.121659 4.872589 3.674743 16 C 2.571150 2.268071 2.675630 3.378123 3.301423 17 C 1.605747 3.552819 3.259900 2.779201 3.711467 18 C 2.553429 4.469404 4.769228 4.237746 4.185865 19 H 3.094800 1.712475 1.781981 3.245556 3.502415 20 H 1.401500 4.170818 3.164649 1.912196 4.231224 21 O 3.614168 4.118061 5.106972 5.235723 4.184131 22 O 4.785116 3.057124 4.812487 5.943207 4.197039 23 O 3.215395 5.690560 5.861868 4.934348 5.079928 11 12 13 14 15 11 H 0.000000 12 H 2.691417 0.000000 13 H 2.328476 1.887131 0.000000 14 H 4.315427 2.442123 2.649946 0.000000 15 C 2.208357 3.920386 2.405551 4.498755 0.000000 16 C 2.571249 3.609556 2.437476 3.563136 1.552331 17 C 3.232300 3.069615 1.860171 2.319838 2.446949 18 C 3.250644 2.999005 1.224658 2.879632 2.382589 19 H 3.114112 4.310118 3.448058 4.144792 2.364797 20 H 4.135142 3.426531 2.674821 1.808710 3.529257 21 O 2.715988 3.611463 1.801093 4.188090 1.436752 22 O 2.582201 4.835176 3.466290 5.689472 1.229401 23 O 4.236575 3.395767 2.000071 3.105665 3.540213 16 17 18 19 20 16 C 0.000000 17 C 1.482323 0.000000 18 C 2.440578 1.573815 0.000000 19 H 1.100881 2.317496 3.515769 0.000000 20 H 2.344144 1.106849 2.384961 2.843187 0.000000 21 O 2.440981 2.476290 1.488115 3.489510 3.531591 22 O 2.566989 3.662625 3.518367 3.047196 4.727750 23 O 3.677562 2.602057 1.251031 4.734451 3.071735 21 22 23 21 O 0.000000 22 O 2.266209 0.000000 23 O 2.349863 4.582615 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 2.166469 -0.770965 -0.564561 2 6 0 2.162259 0.628971 -0.634973 3 6 0 1.312924 1.347713 0.296474 4 6 0 0.560193 0.718431 1.522187 5 6 0 0.274017 -0.748677 1.294732 6 6 0 1.215273 -1.419669 0.313399 7 1 0 1.308801 2.463103 0.297793 8 1 0 2.798500 1.104971 -1.410070 9 1 0 2.884405 -1.316865 -1.203526 10 1 0 1.173578 0.867622 2.457551 11 1 0 -0.403990 1.250495 1.726067 12 1 0 0.281989 -1.292021 2.281736 13 1 0 -0.817644 -0.851100 0.812839 14 1 0 1.188132 -2.528017 0.380372 15 6 0 -1.180255 1.228152 -0.341238 16 6 0 0.244020 0.731036 -0.707360 17 6 0 0.203544 -0.750402 -0.738700 18 6 0 -1.250928 -1.152882 -0.292140 19 1 0 1.084171 1.376459 -1.006552 20 1 0 0.982724 -1.464254 -1.067954 21 8 0 -2.037126 0.097775 -0.112598 22 8 0 -1.700529 2.336004 -0.225450 23 8 0 -1.853065 -2.243860 -0.181347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2437806 1.0546389 0.7287257 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 486.5069604369 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) = 0.471716142056 A.U. after 15 cycles Convg = 0.6915D-08 -V/T = 1.0100 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 0.070630120 0.140550989 0.084568456 2 6 -0.105174741 0.146913097 0.105554364 3 6 -0.027939647 0.027936329 -0.125874654 4 6 0.005549335 0.062624368 0.015461052 5 6 -0.012482135 0.128676599 -0.044954482 6 6 0.012455704 0.010079008 -0.080181811 7 1 0.000900497 0.015841301 -0.003163215 8 1 0.002730061 0.009136568 -0.002802271 9 1 -0.004514596 0.001479304 -0.004171358 10 1 -0.002943209 -0.002717887 0.002611738 11 1 0.005879952 0.000404919 0.002347308 12 1 0.002722348 -0.004680522 -0.000641873 13 1 -0.008378459 0.124066174 -0.060890630 14 1 -0.003551505 0.010134737 0.000412465 15 6 -0.031765240 -0.023289852 0.019082316 16 6 0.039906220 -0.105254809 -0.102039430 17 6 -0.023881531 -0.121519812 -0.043588783 18 6 0.000864958 -0.114814886 0.035914910 19 1 0.071955363 -0.161446152 0.069131491 20 1 -0.021510837 -0.147430807 0.063437206 21 8 0.006756302 -0.006273174 0.037742598 22 8 -0.024358416 0.005521944 0.010819124 23 8 0.046149457 0.004062564 0.021225477 ------------------------------------------------------------------- Cartesian Forces: Max 0.161446152 RMS 0.062121810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.163336950 RMS 0.024583400 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 1.115 exceeds DXMaxT= 0.505 scaled by 0.905 Quartic linear search produced a step of 1.69793. Iteration 1 RMS(Cart)= 0.10692014 RMS(Int)= 0.02214161 Iteration 2 RMS(Cart)= 0.01972948 RMS(Int)= 0.00646729 Iteration 3 RMS(Cart)= 0.00404677 RMS(Int)= 0.00529526 Iteration 4 RMS(Cart)= 0.00001618 RMS(Int)= 0.00529524 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00529524 Iteration 1 RMS(Cart)= 0.00032116 RMS(Int)= 0.00026420 Iteration 2 RMS(Cart)= 0.00014605 RMS(Int)= 0.00029514 Iteration 3 RMS(Cart)= 0.00006647 RMS(Int)= 0.00032684 Iteration 4 RMS(Cart)= 0.00003034 RMS(Int)= 0.00034427 Iteration 5 RMS(Cart)= 0.00001394 RMS(Int)= 0.00035293 Iteration 6 RMS(Cart)= 0.00000649 RMS(Int)= 0.00035712 Iteration 7 RMS(Cart)= 0.00000310 RMS(Int)= 0.00035913 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00036011 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00036059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64885 -0.03366 -0.10140 0.00000 -0.09722 2.55163 R2 2.73613 0.05342 0.22620 0.00000 0.23334 2.96947 R3 2.08874 -0.00153 0.01191 0.00000 0.01191 2.10065 R4 2.76140 0.09014 0.15888 0.00000 0.14723 2.90863 R5 2.74209 0.06215 0.23242 0.00000 0.23656 2.97865 R6 2.09764 -0.00156 0.02199 0.00000 0.02199 2.11963 R7 2.57661 0.10715 0.25372 0.00000 0.24214 2.81875 R8 2.96691 -0.00163 0.18622 0.00000 0.18985 3.15677 R9 2.10780 0.00225 0.03233 0.00000 0.03233 2.14013 R10 3.00611 0.10037 0.00000 0.00000 -0.00001 3.00610 R11 2.50061 0.09541 0.20466 0.00000 0.20195 2.70256 R12 2.85720 -0.00965 -0.01866 0.00000 -0.01989 2.83731 R13 2.13247 -0.00336 0.00511 0.00000 0.00511 2.13757 R14 2.11641 0.00094 -0.00745 0.00000 -0.00745 2.10897 R15 2.86542 0.02033 0.07084 0.00000 0.07186 2.93728 R16 2.12916 -0.00379 0.00698 0.00000 0.00698 2.13615 R17 2.26328 0.02321 0.15434 0.00000 0.15822 2.42151 R18 2.09892 0.00297 0.02229 0.00000 0.02229 2.12121 R19 3.03442 0.08514 0.00000 0.00000 0.00001 3.03443 R20 2.64845 0.08171 0.11859 0.00000 0.11978 2.76823 R21 2.31427 0.16334 0.52366 0.00000 0.52073 2.83500 R22 2.93348 -0.04128 0.11618 0.00000 0.11083 3.04431 R23 2.71507 -0.03133 0.05824 0.00000 0.05637 2.77144 R24 2.32323 -0.02720 0.02755 0.00000 0.02755 2.35078 R25 2.80118 0.00130 0.28545 0.00000 0.28102 3.08220 R26 2.08036 0.03593 0.02278 0.00000 0.02561 2.10598 R27 2.97408 -0.02558 0.16200 0.00000 0.15767 3.13175 R28 2.09164 0.02684 0.03513 0.00000 0.03591 2.12755 R29 2.81213 -0.02520 0.16945 0.00000 0.17338 2.98551 R30 2.36411 -0.04893 0.07382 0.00000 0.07382 2.43792 A1 2.06684 -0.00676 -0.04102 0.00000 -0.03753 2.02931 A2 2.05576 0.00496 0.00590 0.00000 0.00511 2.06087 A3 2.04216 -0.01149 0.01011 0.00000 0.00824 2.05040 A4 2.16032 0.00175 0.03472 0.00000 0.03154 2.19186 A5 1.66364 0.00203 0.00226 0.00000 0.00230 1.66593 A6 2.05354 -0.00946 -0.05629 0.00000 -0.05443 1.99911 A7 2.05063 0.00573 0.00018 0.00000 0.00051 2.05114 A8 2.16952 -0.01510 0.01965 0.00000 0.01865 2.18817 A9 2.17891 0.00368 0.05594 0.00000 0.05353 2.23243 A10 1.59862 0.00245 0.00092 0.00000 0.00208 1.60070 A11 2.19350 0.00722 0.05841 0.00000 0.03509 2.22859 A12 2.09237 -0.00355 -0.03483 0.00000 -0.03293 2.05944 A13 1.36557 0.01542 0.05651 0.00000 0.04995 1.41552 A14 1.98025 -0.01002 -0.04667 0.00000 -0.04863 1.93162 A15 1.58591 0.02746 0.17594 0.00000 0.17559 1.76151 A16 2.33864 0.01335 0.17716 0.00000 0.17131 2.50995 A17 1.96700 -0.01080 -0.06693 0.00000 -0.06747 1.89953 A18 1.54960 0.00202 -0.04130 0.00000 -0.03526 1.51434 A19 1.94144 -0.00157 -0.06570 0.00000 -0.06021 1.88124 A20 1.91083 0.00309 0.03524 0.00000 0.03271 1.94354 A21 1.94385 -0.00547 0.03975 0.00000 0.03897 1.98281 A22 1.93463 0.00240 0.02984 0.00000 0.03096 1.96559 A23 1.90225 0.00109 0.00207 0.00000 0.00001 1.90226 A24 1.82787 0.00059 -0.03875 0.00000 -0.03882 1.78906 A25 1.99243 -0.00429 -0.01020 0.00000 -0.01478 1.97765 A26 1.91220 0.00586 0.01431 0.00000 0.01659 1.92879 A27 1.89234 -0.00556 -0.01793 0.00000 -0.01639 1.87595 A28 1.92746 0.00542 0.02137 0.00000 0.02126 1.94871 A29 1.84166 -0.00863 -0.04188 0.00000 -0.03889 1.80277 A30 1.89407 0.00703 0.03521 0.00000 0.03037 1.92444 A31 2.21677 0.00810 0.08657 0.00000 0.07166 2.28843 A32 2.09405 -0.00679 -0.03296 0.00000 -0.03072 2.06333 A33 1.39985 0.01512 0.03206 0.00000 0.02216 1.42202 A34 1.96859 -0.00393 -0.05998 0.00000 -0.06159 1.90700 A35 1.41870 0.02682 0.16131 0.00000 0.15689 1.57558 A36 2.15191 0.01582 0.16926 0.00000 0.16178 2.31369 A37 2.02642 -0.01555 -0.04975 0.00000 -0.04389 1.98253 A38 1.59443 -0.00055 -0.03174 0.00000 -0.02576 1.56867 A39 2.35547 -0.01321 -0.06738 0.00000 -0.06251 2.29295 A40 1.91004 0.00848 0.02121 0.00000 0.01191 1.92195 A41 2.34490 -0.00513 -0.00584 0.00000 -0.00119 2.34371 A42 2.02817 -0.00333 -0.01548 0.00000 -0.01098 2.01720 A43 1.92148 0.02579 0.13985 0.00000 0.13819 2.05967 A44 2.00327 -0.02058 -0.11750 0.00000 -0.11773 1.88554 A45 1.87547 -0.00463 -0.00909 0.00000 -0.00275 1.87272 A46 2.18531 0.01448 0.06652 0.00000 0.04106 2.22636 A47 2.21557 -0.01135 -0.06783 0.00000 -0.06486 2.15072 A48 1.96653 -0.01370 -0.02644 0.00000 -0.02529 1.94125 A49 1.86480 0.01308 0.05606 0.00000 0.05363 1.91843 A50 1.84920 -0.00545 -0.04013 0.00000 -0.04131 1.80789 A51 2.25444 -0.00898 -0.02415 0.00000 -0.02474 2.22970 A52 2.17737 0.01419 0.06096 0.00000 0.05792 2.23529 A53 1.43642 0.00142 -0.00970 0.00000 -0.01611 1.42031 A54 1.44139 0.02123 0.12998 0.00000 0.12861 1.57000 A55 1.88103 -0.00498 0.00734 0.00000 0.01154 1.89257 A56 1.88343 0.00019 -0.00750 0.00000 -0.00900 1.87442 A57 2.33638 0.00161 -0.01661 0.00000 -0.01798 2.31840 A58 2.05775 -0.00345 0.01563 0.00000 0.00739 2.06514 A59 1.78027 0.01640 0.02186 0.00000 0.02506 1.80533 A60 1.73331 0.01991 0.02982 0.00000 0.02997 1.76328 A61 1.90385 0.00041 0.03130 0.00000 0.03114 1.93499 D1 0.12612 -0.00258 -0.00479 0.00000 -0.00967 0.11644 D2 -3.00020 0.00039 0.01141 0.00000 0.00645 -2.99375 D3 -1.02549 -0.00340 0.02961 0.00000 0.02639 -0.99911 D4 -3.03929 -0.00529 -0.03215 0.00000 -0.03447 -3.07376 D5 0.11757 -0.00231 -0.01594 0.00000 -0.01835 0.09923 D6 2.09228 -0.00611 0.00225 0.00000 0.00159 2.09387 D7 1.27660 -0.00289 -0.04760 0.00000 -0.04822 1.22839 D8 -1.84972 0.00008 -0.03139 0.00000 -0.03209 -1.88181 D9 0.12499 -0.00371 -0.01320 0.00000 -0.01215 0.11284 D10 -0.11266 -0.03251 -0.16112 0.00000 -0.16578 -0.27844 D11 3.12932 0.00237 -0.00508 0.00000 -0.00237 3.12695 D12 1.12957 0.01247 0.03719 0.00000 0.03806 1.16762 D13 3.05428 -0.02966 -0.13185 0.00000 -0.13838 2.91590 D14 0.01307 0.00522 0.02419 0.00000 0.02503 0.03810 D15 -1.98668 0.01531 0.06647 0.00000 0.06546 -1.92122 D16 -0.64084 -0.00985 -0.01496 0.00000 -0.01311 -0.65394 D17 -2.82174 -0.01188 -0.02833 0.00000 -0.02491 -2.84665 D18 0.17232 0.03328 0.16304 0.00000 0.16560 0.33792 D19 3.10309 -0.00680 -0.03559 0.00000 -0.03636 3.06674 D20 -1.26766 -0.01094 -0.08175 0.00000 -0.08704 -1.35470 D21 -2.98578 0.03007 0.14529 0.00000 0.14682 -2.83896 D22 -0.05500 -0.01001 -0.05334 0.00000 -0.05515 -0.11015 D23 1.85743 -0.01415 -0.09950 0.00000 -0.10583 1.75160 D24 0.48691 0.00937 0.03576 0.00000 0.03203 0.51895 D25 2.67404 0.01119 0.04675 0.00000 0.04452 2.71856 D26 -0.46229 -0.03336 -0.16773 0.00000 -0.17287 -0.63516 D27 1.68187 -0.02925 -0.14881 0.00000 -0.15287 1.52900 D28 -2.58816 -0.02983 -0.15288 0.00000 -0.15669 -2.74485 D29 2.87840 0.00396 0.01971 0.00000 0.01630 2.89470 D30 -1.26063 0.00807 0.03863 0.00000 0.03630 -1.22433 D31 0.75253 0.00750 0.03456 0.00000 0.03248 0.78501 D32 0.86609 0.00482 0.01748 0.00000 0.01964 0.88573 D33 3.01025 0.00893 0.03640 0.00000 0.03964 3.04989 D34 -1.25978 0.00835 0.03233 0.00000 0.03582 -1.22396 D35 0.91035 0.00128 -0.01221 0.00000 -0.01286 0.89749 D36 3.05450 0.00539 0.00670 0.00000 0.00715 3.06165 D37 -1.21552 0.00481 0.00264 0.00000 0.00332 -1.21220 D38 -3.06983 -0.00051 0.05205 0.00000 0.04496 -3.02487 D39 1.09492 0.00048 0.03421 0.00000 0.03707 1.13200 D40 1.00821 0.00092 0.05686 0.00000 0.03578 1.04399 D41 -1.11023 0.00190 0.03902 0.00000 0.02789 -1.08233 D42 -1.01587 0.00141 0.03686 0.00000 0.02703 -0.98884 D43 -3.13430 0.00239 0.01902 0.00000 0.01914 -3.11516 D44 0.42801 -0.00325 -0.00901 0.00000 -0.00862 0.41939 D45 2.59981 0.00536 0.02287 0.00000 0.02166 2.62147 D46 -1.61908 0.01392 0.06299 0.00000 0.05814 -1.56095 D47 -1.70240 -0.00777 -0.03015 0.00000 -0.02898 -1.73138 D48 0.46940 0.00084 0.00173 0.00000 0.00130 0.47071 D49 2.53369 0.00939 0.04185 0.00000 0.03778 2.57148 D50 2.57789 -0.01045 -0.00130 0.00000 0.00087 2.57877 D51 -1.53349 -0.00184 0.03058 0.00000 0.03116 -1.50233 D52 0.53080 0.00672 0.07070 0.00000 0.06764 0.59843 D53 -0.19885 0.03221 0.13342 0.00000 0.14127 -0.05758 D54 2.84844 -0.00076 -0.01310 0.00000 -0.01028 2.83817 D55 -1.43220 -0.00721 -0.00292 0.00000 -0.00238 -1.43458 D56 -1.55229 0.00559 0.00909 0.00000 0.00158 -1.55071 D57 -2.36248 0.02335 0.10527 0.00000 0.11345 -2.24904 D58 0.68481 -0.00961 -0.04125 0.00000 -0.03810 0.64671 D59 2.68735 -0.01607 -0.03107 0.00000 -0.03021 2.65715 D60 2.56726 -0.00327 -0.01906 0.00000 -0.02624 2.54102 D61 1.87719 0.01718 0.07608 0.00000 0.08932 1.96651 D62 -1.35870 -0.01579 -0.07044 0.00000 -0.06223 -1.42092 D63 0.64384 -0.02224 -0.06026 0.00000 -0.05433 0.58951 D64 0.52375 -0.00944 -0.04825 0.00000 -0.05037 0.47339 D65 1.90231 -0.01183 -0.00795 0.00000 -0.00920 1.89310 D66 -0.23914 0.00123 0.03968 0.00000 0.03702 -0.20212 D67 -2.30512 -0.00400 0.01896 0.00000 0.01855 -2.28656 D68 -1.13078 -0.00560 -0.03774 0.00000 -0.03677 -1.16755 D69 3.12859 0.00039 -0.00983 0.00000 -0.00482 3.12377 D70 1.14036 -0.01166 -0.02141 0.00000 -0.01064 1.12972 D71 -0.88346 -0.00568 0.00649 0.00000 0.02132 -0.86214 D72 3.08084 -0.00393 -0.01237 0.00000 -0.00982 3.07102 D73 1.05702 0.00206 0.01554 0.00000 0.02214 1.07916 D74 -0.36358 0.00246 0.05133 0.00000 0.04850 -0.31508 D75 -2.27129 0.00653 0.08312 0.00000 0.07807 -2.19322 D76 1.97005 0.00401 0.03164 0.00000 0.02569 1.99574 D77 -2.15846 0.01634 0.10129 0.00000 0.10416 -2.05429 D78 0.03458 0.00430 0.04003 0.00000 0.04398 0.07856 D79 3.05785 -0.00970 -0.09796 0.00000 -0.10867 2.94918 D80 0.99693 0.01385 0.11712 0.00000 0.12017 1.11710 D81 -3.09322 0.00180 0.05585 0.00000 0.05999 -3.03323 D82 -0.06995 -0.01220 -0.08214 0.00000 -0.09266 -0.16261 D83 0.01159 0.00398 0.01210 0.00000 0.00783 0.01942 D84 -3.14100 0.00593 -0.00050 0.00000 -0.00483 3.13736 D85 0.04730 0.00062 -0.00388 0.00000 -0.00506 0.04224 D86 2.08044 0.00583 0.02499 0.00000 0.02170 2.10214 D87 -1.13049 0.00272 -0.05374 0.00000 -0.05411 -1.18459 D88 -2.09608 -0.01535 -0.10032 0.00000 -0.09954 -2.19562 D89 -0.06294 -0.01013 -0.07145 0.00000 -0.07279 -0.13572 D90 3.00932 -0.01325 -0.15018 0.00000 -0.14859 2.86073 D91 1.16649 -0.00331 0.03693 0.00000 0.03593 1.20242 D92 -3.08355 0.00191 0.06581 0.00000 0.06269 -3.02086 D93 -0.01129 -0.00121 -0.01293 0.00000 -0.01311 -0.02441 D94 2.68366 0.00574 0.17677 0.00000 0.18481 2.86847 D95 -0.59930 -0.01002 0.01410 0.00000 0.01571 -0.58360 D96 0.78256 -0.02252 -0.07981 0.00000 -0.08188 0.70068 D97 2.17181 0.00064 0.05761 0.00000 0.05129 2.22311 D98 -1.09014 -0.01720 -0.07792 0.00000 -0.08007 -1.17020 D99 -1.31813 -0.01043 -0.05765 0.00000 -0.05688 -1.37501 D100 0.07112 0.01273 0.07977 0.00000 0.07630 0.14742 D101 3.09236 -0.00511 -0.05577 0.00000 -0.05506 3.03730 D102 1.88888 -0.00637 0.01792 0.00000 0.02348 1.91236 D103 -3.00505 0.01679 0.15534 0.00000 0.15666 -2.84840 D104 0.01618 -0.00105 0.01981 0.00000 0.02530 0.04148 D105 0.65707 0.01105 0.00673 0.00000 0.00653 0.66360 D106 -2.56568 0.00648 -0.08684 0.00000 -0.09185 -2.65753 D107 1.33481 -0.00169 -0.01852 0.00000 -0.03022 1.30459 D108 -0.05088 -0.01067 -0.05740 0.00000 -0.05732 -0.10820 D109 -3.09437 0.00352 0.05384 0.00000 0.05358 -3.04079 Item Value Threshold Converged? Maximum Force 0.131929 0.000450 NO RMS Force 0.020987 0.000300 NO Maximum Displacement 0.694464 0.001800 NO RMS Displacement 0.122710 0.001200 NO Predicted change in Energy=-2.100473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715942 0.214587 1.507190 2 6 0 0.633511 0.261360 1.508628 3 6 0 1.287620 0.332742 0.076302 4 6 0 0.562368 0.795027 -1.355772 5 6 0 -0.854227 0.297930 -1.333840 6 6 0 -1.405526 0.074518 0.102174 7 1 0 2.412242 0.448868 0.010635 8 1 0 1.152696 0.214351 2.501785 9 1 0 -1.241044 0.229619 2.486848 10 1 0 0.628516 1.913855 -1.508617 11 1 0 1.073131 0.396378 -2.264449 12 1 0 -1.523347 0.981843 -1.935790 13 1 0 -0.856501 -0.880583 -1.836932 14 1 0 -2.525956 0.018087 0.064080 15 6 0 1.455663 -2.138224 -1.106440 16 6 0 0.932349 -1.217524 0.107525 17 6 0 -0.691346 -1.362460 0.161115 18 6 0 -1.050233 -2.227797 -1.205952 19 1 0 1.534278 -0.781676 0.937996 20 1 0 -1.381214 -1.079181 1.004546 21 8 0 0.317312 -2.714964 -1.829210 22 8 0 2.579984 -2.469245 -1.523347 23 8 0 -2.145414 -2.737011 -1.659410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350264 0.000000 3 C 2.464885 1.576233 0.000000 4 C 3.188658 2.914558 1.670489 0.000000 5 C 2.845615 3.208478 2.564609 1.501442 0.000000 6 C 1.571374 2.484088 2.705621 2.552909 1.554343 7 H 3.475644 2.333030 1.132508 2.325710 3.535564 8 H 2.116844 1.121661 2.432116 3.945430 4.329751 9 H 1.111615 2.114681 3.495069 4.282255 3.840828 10 H 3.713512 3.440136 2.333732 1.131155 2.200065 11 H 4.178408 3.801001 2.351420 1.116017 2.142529 12 H 3.618660 4.127366 3.517298 2.172908 1.130399 13 H 3.521691 3.836267 3.119276 2.247749 1.281405 14 H 2.323215 3.482546 3.826554 3.486740 2.197082 15 C 4.133116 3.643147 2.744593 3.076379 3.364840 16 C 2.593621 2.059003 1.590760 2.515648 2.750634 17 C 2.073548 2.491552 2.607146 2.920188 2.240160 18 C 3.665806 4.049672 3.696768 3.429343 2.536547 19 H 2.525868 1.491618 1.430134 2.948215 3.468680 20 H 1.539180 2.471895 3.158771 3.586261 2.764453 21 O 4.558667 4.483263 3.723035 3.550245 3.270386 22 O 5.220176 4.520822 3.475661 3.841137 4.414406 23 O 4.558802 5.171955 4.921565 4.460894 3.314216 6 7 8 9 10 6 C 0.000000 7 H 3.837170 0.000000 8 H 3.510297 2.801301 0.000000 9 H 2.395367 4.418846 2.393835 0.000000 10 H 3.180430 2.763330 4.387072 4.721826 0.000000 11 H 3.442127 2.640451 4.770373 5.287536 1.752627 12 H 2.233925 4.422838 5.238543 4.495027 2.383618 13 H 2.230198 3.983168 4.905122 4.480569 3.181501 14 H 1.122496 4.957240 4.417398 2.750555 4.002249 15 C 3.813579 2.975894 4.318066 5.078448 4.155149 16 C 2.671154 2.230770 2.798447 3.532568 3.536914 17 C 1.605750 3.596640 3.371286 2.871571 3.906953 18 C 2.671719 4.542396 4.956239 4.439828 4.479184 19 H 3.173974 1.773432 1.892911 3.335276 3.751294 20 H 1.464885 4.208694 3.214911 1.982379 4.394686 21 O 3.805211 4.217060 5.294929 5.452284 4.650333 22 O 4.999735 3.301003 5.043861 6.161638 4.797918 23 O 3.399310 5.806126 6.074834 5.177860 5.417377 11 12 13 14 15 11 H 0.000000 12 H 2.681881 0.000000 13 H 2.353058 1.980678 0.000000 14 H 4.303321 2.435884 2.684871 0.000000 15 C 2.812743 4.392851 2.731553 4.676867 0.000000 16 C 2.872414 3.878504 2.663537 3.672668 1.610980 17 C 3.477104 3.253459 2.061958 2.298068 2.611160 18 C 3.537709 3.325401 1.500218 2.972328 2.509471 19 H 3.443272 4.551672 3.664128 4.229521 2.454816 20 H 4.345965 3.593550 2.896336 1.843612 3.691301 21 O 3.231276 4.131074 2.177809 4.374733 1.466584 22 O 3.321391 5.377495 3.798897 5.897234 1.243979 23 O 4.532464 3.780638 2.266966 3.271971 3.692164 16 17 18 19 20 16 C 0.000000 17 C 1.631032 0.000000 18 C 2.583894 1.657250 0.000000 19 H 1.114435 2.427809 3.656156 0.000000 20 H 2.485228 1.125851 2.512999 2.931387 0.000000 21 O 2.524190 2.609224 1.579862 3.588319 3.686590 22 O 2.634625 3.842394 3.652057 3.162215 4.900368 23 O 3.860508 2.705182 1.290094 4.910192 3.229406 21 22 23 21 O 0.000000 22 O 2.296435 0.000000 23 O 2.468671 4.734934 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 2.283384 -0.509494 -0.841157 2 6 0 2.156795 0.834547 -0.813953 3 6 0 1.241482 1.382545 0.346398 4 6 0 0.795941 0.598503 1.752564 5 6 0 0.596929 -0.853183 1.424956 6 6 0 1.384487 -1.313289 0.166371 7 1 0 1.154045 2.504939 0.469525 8 1 0 2.675413 1.420364 -1.617680 9 1 0 2.968235 -0.955383 -1.594715 10 1 0 1.558129 0.758874 2.572846 11 1 0 -0.139700 0.999086 2.210390 12 1 0 0.832490 -1.497835 2.323142 13 1 0 -0.627290 -1.005306 1.078336 14 1 0 1.453024 -2.433681 0.161509 15 6 0 -1.425864 1.225478 -0.280805 16 6 0 0.105006 0.885042 -0.649308 17 6 0 0.223174 -0.736388 -0.780714 18 6 0 -1.253147 -1.277934 -0.257565 19 1 0 0.885813 1.586569 -1.023696 20 1 0 1.050711 -1.330631 -1.259876 21 8 0 -2.183569 -0.013765 -0.078251 22 8 0 -2.077633 2.278614 -0.164239 23 8 0 -1.796297 -2.447594 -0.222572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1331343 0.9056312 0.6632520 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 469.3638243138 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) = 0.352888490846 A.U. after 15 cycles Convg = 0.4436D-08 -V/T = 1.0076 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 0.002771669 0.099011080 0.005319290 2 6 -0.026372573 0.111477824 0.016146336 3 6 -0.044653448 -0.000671010 -0.080678404 4 6 0.014763011 0.015084210 0.059922344 5 6 -0.009914101 0.026408332 -0.003505370 6 6 0.047858096 -0.011861725 -0.042227691 7 1 -0.014743380 0.015590380 0.000539974 8 1 0.005703455 0.008028054 -0.018545118 9 1 -0.008133538 0.000719481 -0.014377881 10 1 -0.002448174 -0.007434236 0.010804866 11 1 0.009878165 -0.009168645 0.010059435 12 1 0.004868335 -0.010435777 0.003803914 13 1 -0.003766674 0.079873289 -0.007425644 14 1 0.006348117 0.009946360 0.005604538 15 6 -0.053238603 -0.002201105 0.013998505 16 6 -0.033451178 -0.052387171 -0.114139821 17 6 0.029644078 -0.069061663 -0.093432386 18 6 -0.007840771 -0.070344536 0.021918152 19 1 0.045127366 -0.128800104 0.050543875 20 1 -0.008114803 -0.127987630 0.044017719 21 8 -0.023205551 0.051218634 0.065107701 22 8 -0.057897740 0.019403140 0.022345695 23 8 0.126818241 0.053592818 0.044199970 ------------------------------------------------------------------- Cartesian Forces: Max 0.128800104 RMS 0.048317204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.144347511 RMS 0.022478157 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 --- 0.00929 0.01049 0.01480 0.01866 0.02384 Eigenvalues --- 0.02738 0.02937 0.03031 0.03068 0.03252 Eigenvalues --- 0.03680 0.03793 0.03889 0.04153 0.04498 Eigenvalues --- 0.04755 0.05120 0.06010 0.06440 0.07455 Eigenvalues --- 0.07521 0.07956 0.08438 0.08788 0.09154 Eigenvalues --- 0.09943 0.11271 0.12446 0.12701 0.13254 Eigenvalues --- 0.13534 0.14803 0.16076 0.16729 0.17668 Eigenvalues --- 0.19109 0.20705 0.23713 0.24987 0.25254 Eigenvalues --- 0.27360 0.28668 0.29847 0.30154 0.30962 Eigenvalues --- 0.31161 0.31219 0.31265 0.32422 0.33590 Eigenvalues --- 0.33651 0.33692 0.33710 0.34817 0.37748 Eigenvalues --- 0.39624 0.42702 0.45186 0.46846 0.96941 Eigenvalues --- 0.993451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81826433D-01 EMin= 9.28764789D-03 Quartic linear search produced a step of -0.03271. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.04627772 RMS(Int)= 0.00168553 Iteration 2 RMS(Cart)= 0.00136748 RMS(Int)= 0.00088121 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00088120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088120 Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00001722 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00001918 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00002184 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00002379 Iteration 5 RMS(Cart)= 0.00000181 RMS(Int)= 0.00002505 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002585 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55163 -0.00730 0.00318 -0.01748 -0.01339 2.53824 R2 2.96947 -0.01839 -0.00763 -0.02194 -0.03172 2.93774 R3 2.10065 -0.00882 -0.00039 -0.01471 -0.01510 2.08555 R4 2.90863 0.05964 -0.00482 0.18246 0.17854 3.08717 R5 2.97865 -0.00851 -0.00774 -0.01269 -0.02283 2.95581 R6 2.11963 -0.01412 -0.00072 -0.02336 -0.02408 2.09555 R7 2.81875 0.05901 -0.00792 0.16682 0.15990 2.97865 R8 3.15677 -0.07418 -0.00621 -0.12564 -0.13139 3.02538 R9 2.14013 -0.01307 -0.00106 -0.02088 -0.02194 2.11819 R10 3.00610 0.04255 0.00000 0.00000 0.00000 3.00610 R11 2.70256 0.04064 -0.00661 0.09563 0.09080 2.79337 R12 2.83731 -0.02428 0.00065 -0.04370 -0.04243 2.79488 R13 2.13757 -0.00896 -0.00017 -0.01612 -0.01629 2.12129 R14 2.10897 -0.00039 0.00024 -0.00008 0.00017 2.10913 R15 2.93728 -0.02956 -0.00235 -0.04268 -0.04494 2.89235 R16 2.13615 -0.01122 -0.00023 -0.01997 -0.02020 2.11595 R17 2.42151 -0.04044 -0.00517 -0.07432 -0.08028 2.34123 R18 2.12121 -0.00703 -0.00073 -0.01082 -0.01155 2.10966 R19 3.03443 0.03629 0.00000 0.00000 0.00000 3.03443 R20 2.76823 0.04261 -0.00392 0.11307 0.11011 2.87835 R21 2.83500 0.04866 -0.01703 0.07121 0.05350 2.88850 R22 3.04431 -0.09396 -0.00362 -0.16510 -0.16879 2.87552 R23 2.77144 -0.07894 -0.00184 -0.11648 -0.11771 2.65373 R24 2.35078 -0.06498 -0.00090 -0.05090 -0.05180 2.29898 R25 3.08220 -0.06298 -0.00919 -0.07556 -0.08703 2.99517 R26 2.10598 0.01583 -0.00084 0.03048 0.02976 2.13574 R27 3.13175 -0.09019 -0.00516 -0.15603 -0.16107 2.97068 R28 2.12755 0.00713 -0.00117 0.01034 0.00972 2.13727 R29 2.98551 -0.09615 -0.00567 -0.14281 -0.14798 2.83753 R30 2.43792 -0.14435 -0.00241 -0.11191 -0.11432 2.32360 A1 2.02931 -0.00620 0.00123 -0.02081 -0.02034 2.00897 A2 2.06087 0.00921 -0.00017 0.02596 0.02644 2.08730 A3 2.05040 -0.01688 -0.00027 -0.04200 -0.04111 2.00929 A4 2.19186 -0.00317 -0.00103 -0.00608 -0.00718 2.18467 A5 1.66593 -0.00094 -0.00008 -0.00416 -0.00364 1.66229 A6 1.99911 -0.00457 0.00178 -0.01784 -0.01680 1.98230 A7 2.05114 0.00962 -0.00002 0.02607 0.02669 2.07784 A8 2.18817 -0.01877 -0.00061 -0.05186 -0.05210 2.13606 A9 2.23243 -0.00522 -0.00175 -0.00910 -0.01113 2.22130 A10 1.60070 -0.00177 -0.00007 -0.00312 -0.00266 1.59805 A11 2.22859 -0.00285 -0.00115 -0.00507 -0.00826 2.22034 A12 2.05944 -0.00081 0.00108 -0.01039 -0.01131 2.04813 A13 1.41552 0.01503 -0.00163 0.06681 0.06545 1.48098 A14 1.93162 -0.00493 0.00159 -0.02352 -0.02294 1.90869 A15 1.76151 0.00191 -0.00574 0.02283 0.01781 1.77932 A16 2.50995 -0.00371 -0.00560 0.02569 0.02005 2.52999 A17 1.89953 0.00543 0.00221 0.01136 0.01312 1.91265 A18 1.51434 0.00445 0.00115 0.00886 0.01130 1.52563 A19 1.88124 0.00911 0.00197 0.01005 0.01106 1.89229 A20 1.94354 -0.00441 -0.00107 -0.00993 -0.01095 1.93258 A21 1.98281 -0.01332 -0.00127 -0.03780 -0.03869 1.94412 A22 1.96559 0.00109 -0.00101 0.01059 0.01006 1.97566 A23 1.90226 -0.00048 0.00000 0.00519 0.00530 1.90757 A24 1.78906 0.00739 0.00127 0.02164 0.02239 1.81145 A25 1.97765 -0.00395 0.00048 -0.01939 -0.01994 1.95771 A26 1.92879 0.00778 -0.00054 0.02673 0.02674 1.95553 A27 1.87595 -0.00582 0.00054 -0.00638 -0.00614 1.86981 A28 1.94871 0.00019 -0.00070 0.01434 0.01413 1.96284 A29 1.80277 0.00038 0.00127 -0.01599 -0.01474 1.78803 A30 1.92444 0.00062 -0.00099 -0.00315 -0.00437 1.92007 A31 2.28843 -0.00247 -0.00234 0.00557 0.00085 2.28927 A32 2.06333 -0.00665 0.00100 -0.02335 -0.02375 2.03958 A33 1.42202 0.01905 -0.00072 0.06839 0.06828 1.49030 A34 1.90700 0.00426 0.00201 -0.00523 -0.00411 1.90288 A35 1.57558 0.00213 -0.00513 0.02997 0.02526 1.60085 A36 2.31369 -0.00546 -0.00529 0.02349 0.01821 2.33190 A37 1.98253 -0.00427 0.00144 -0.00969 -0.00883 1.97370 A38 1.56867 -0.00133 0.00084 -0.00527 -0.00300 1.56568 A39 2.29295 -0.00535 0.00204 -0.01042 -0.00828 2.28468 A40 1.92195 0.01108 -0.00039 0.02618 0.02549 1.94744 A41 2.34371 -0.00773 0.00004 -0.01773 -0.01754 2.32617 A42 2.01720 -0.00332 0.00036 -0.00849 -0.00799 2.00921 A43 2.05967 0.00844 -0.00452 0.01533 0.01035 2.07002 A44 1.88554 0.00315 0.00385 0.00286 0.00650 1.89205 A45 1.87272 -0.01009 0.00009 -0.01829 -0.01793 1.85478 A46 2.22636 0.00045 -0.00134 0.00190 0.00191 2.22827 A47 2.15072 0.00667 0.00212 -0.00017 -0.00120 2.14952 A48 1.94125 -0.00725 0.00083 -0.02490 -0.02440 1.91685 A49 1.91843 0.00588 -0.00175 0.00639 0.00426 1.92269 A50 1.80789 -0.00364 0.00135 -0.01082 -0.00945 1.79844 A51 2.22970 0.00354 0.00081 -0.00670 -0.00823 2.22147 A52 2.23529 -0.00068 -0.00189 0.01168 0.01142 2.24671 A53 1.42031 0.00264 0.00053 0.01679 0.01777 1.43808 A54 1.57000 0.00475 -0.00421 0.00824 0.00350 1.57350 A55 1.89257 -0.00372 -0.00038 -0.00576 -0.00644 1.88613 A56 1.87442 0.00687 0.00029 0.01939 0.01935 1.89378 A57 2.31840 0.00491 0.00059 0.00608 0.00678 2.32518 A58 2.06514 -0.01198 -0.00024 -0.02865 -0.02850 2.03664 A59 1.80533 -0.00331 -0.00082 -0.01331 -0.01702 1.78831 A60 1.76328 0.00011 -0.00098 -0.01294 -0.01684 1.74643 A61 1.93499 -0.00477 -0.00102 -0.01884 -0.01948 1.91551 D1 0.11644 -0.00177 0.00032 -0.01048 -0.01012 0.10632 D2 -2.99375 0.00371 -0.00021 0.01692 0.01730 -2.97645 D3 -0.99911 -0.00597 -0.00086 -0.00763 -0.00673 -1.00584 D4 -3.07376 -0.00538 0.00113 -0.03034 -0.02962 -3.10339 D5 0.09923 0.00010 0.00060 -0.00294 -0.00220 0.09702 D6 2.09387 -0.00958 -0.00005 -0.02750 -0.02623 2.06764 D7 1.22839 0.00220 0.00158 -0.01138 -0.01176 1.21663 D8 -1.88181 0.00769 0.00105 0.01602 0.01566 -1.86615 D9 0.11284 -0.00199 0.00040 -0.00854 -0.00837 0.10447 D10 -0.27844 -0.02150 0.00542 -0.10594 -0.09992 -0.37836 D11 3.12695 0.00378 0.00008 0.01770 0.01739 -3.13885 D12 1.16762 -0.00086 -0.00124 -0.00540 -0.00569 1.16193 D13 2.91590 -0.01797 0.00453 -0.08535 -0.08020 2.83571 D14 0.03810 0.00732 -0.00082 0.03830 0.03711 0.07521 D15 -1.92122 0.00268 -0.00214 0.01519 0.01403 -1.90719 D16 -0.65394 -0.01683 0.00043 -0.08249 -0.07961 -0.73355 D17 -2.84665 -0.01921 0.00081 -0.09086 -0.08971 -2.93636 D18 0.33792 0.02414 -0.00542 0.11164 0.10590 0.44382 D19 3.06674 -0.00365 0.00119 -0.01514 -0.01395 3.05279 D20 -1.35470 0.01013 0.00285 0.03171 0.03391 -1.32079 D21 -2.83896 0.01829 -0.00480 0.08157 0.07657 -2.76239 D22 -0.11015 -0.00950 0.00180 -0.04522 -0.04328 -0.15343 D23 1.75160 0.00429 0.00346 0.00164 0.00458 1.75618 D24 0.51895 0.01681 -0.00105 0.09164 0.08767 0.60661 D25 2.71856 0.01777 -0.00146 0.09521 0.09306 2.81162 D26 -0.63516 -0.02424 0.00565 -0.10494 -0.09898 -0.73414 D27 1.52900 -0.01948 0.00500 -0.09119 -0.08591 1.44308 D28 -2.74485 -0.02156 0.00512 -0.09453 -0.08889 -2.83375 D29 2.89470 0.00113 -0.00053 0.01211 0.01120 2.90591 D30 -1.22433 0.00590 -0.00119 0.02586 0.02427 -1.20006 D31 0.78501 0.00381 -0.00106 0.02251 0.02129 0.80630 D32 0.88573 -0.00409 -0.00064 -0.00322 -0.00348 0.88225 D33 3.04989 0.00067 -0.00130 0.01053 0.00958 3.05947 D34 -1.22396 -0.00141 -0.00117 0.00718 0.00660 -1.21736 D35 0.89749 0.00438 0.00042 0.00727 0.00673 0.90422 D36 3.06165 0.00914 -0.00023 0.02102 0.01980 3.08145 D37 -1.21220 0.00706 -0.00011 0.01768 0.01682 -1.19538 D38 -3.02487 -0.00709 -0.00147 -0.01655 -0.01816 -3.04302 D39 1.13200 -0.00221 -0.00121 -0.00538 -0.00691 1.12509 D40 1.04399 -0.00595 -0.00117 -0.01850 -0.02020 1.02379 D41 -1.08233 -0.00107 -0.00091 -0.00732 -0.00895 -1.09129 D42 -0.98884 -0.00341 -0.00088 -0.00732 -0.00814 -0.99698 D43 -3.11516 0.00146 -0.00063 0.00386 0.00310 -3.11206 D44 0.41939 0.00129 0.00028 -0.01003 -0.00995 0.40943 D45 2.62147 0.00475 -0.00071 0.01565 0.01494 2.63641 D46 -1.56095 0.00645 -0.00190 0.02348 0.02150 -1.53945 D47 -1.73138 -0.00029 0.00095 -0.01152 -0.01067 -1.74204 D48 0.47071 0.00317 -0.00004 0.01416 0.01423 0.48493 D49 2.57148 0.00487 -0.00124 0.02199 0.02079 2.59226 D50 2.57877 -0.00958 -0.00003 -0.04678 -0.04713 2.53164 D51 -1.50233 -0.00612 -0.00102 -0.02110 -0.02223 -1.52456 D52 0.59843 -0.00442 -0.00221 -0.01326 -0.01567 0.58276 D53 -0.05758 0.02590 -0.00462 0.11987 0.11555 0.05797 D54 2.83817 0.00114 0.00034 0.00231 0.00276 2.84093 D55 -1.43458 -0.00189 0.00008 0.00267 0.00242 -1.43216 D56 -1.55071 0.00006 -0.00005 0.00452 0.00605 -1.54466 D57 -2.24904 0.01840 -0.00371 0.08758 0.08393 -2.16511 D58 0.64671 -0.00636 0.00125 -0.02998 -0.02885 0.61786 D59 2.65715 -0.00939 0.00099 -0.02961 -0.02919 2.62795 D60 2.54102 -0.00744 0.00086 -0.02776 -0.02557 2.51546 D61 1.96651 0.01735 -0.00292 0.09363 0.09093 2.05745 D62 -1.42092 -0.00741 0.00204 -0.02393 -0.02185 -1.44277 D63 0.58951 -0.01044 0.00178 -0.02356 -0.02219 0.56732 D64 0.47339 -0.00849 0.00165 -0.02171 -0.01856 0.45483 D65 1.89310 -0.01156 0.00030 -0.03443 -0.03423 1.85887 D66 -0.20212 -0.00458 -0.00121 -0.00136 -0.00180 -0.20392 D67 -2.28656 -0.00532 -0.00061 -0.00771 -0.00807 -2.29464 D68 -1.16755 -0.00272 0.00120 -0.00336 -0.00292 -1.17047 D69 3.12377 0.00238 0.00016 0.02025 0.01974 -3.13968 D70 1.12972 -0.00807 0.00035 -0.01224 -0.01090 1.11882 D71 -0.86214 -0.00297 -0.00070 0.01136 0.01175 -0.85039 D72 3.07102 -0.00311 0.00032 -0.00562 -0.00523 3.06579 D73 1.07916 0.00199 -0.00072 0.01799 0.01743 1.09658 D74 -0.31508 -0.00214 -0.00159 0.00806 0.00644 -0.30865 D75 -2.19322 -0.00820 -0.00255 -0.00944 -0.01180 -2.20502 D76 1.99574 0.00352 -0.00084 0.01919 0.01854 2.01428 D77 -2.05429 0.00214 -0.00341 0.01389 0.01078 -2.04351 D78 0.07856 0.00395 -0.00144 0.01339 0.01183 0.09039 D79 2.94918 -0.00707 0.00355 -0.05288 -0.04983 2.89935 D80 1.11710 0.00113 -0.00393 0.01573 0.01219 1.12929 D81 -3.03323 0.00294 -0.00196 0.01524 0.01323 -3.02000 D82 -0.16261 -0.00808 0.00303 -0.05104 -0.04842 -0.21103 D83 0.01942 -0.00274 -0.00026 -0.00691 -0.00718 0.01224 D84 3.13736 -0.00208 0.00016 -0.00869 -0.00862 3.12874 D85 0.04224 0.00127 0.00017 0.00536 0.00523 0.04747 D86 2.10214 0.00263 -0.00071 -0.00524 -0.00630 2.09584 D87 -1.18459 -0.00299 0.00177 -0.04498 -0.04339 -1.22798 D88 -2.19562 -0.00458 0.00326 -0.00341 0.00006 -2.19556 D89 -0.13572 -0.00322 0.00238 -0.01402 -0.01147 -0.14719 D90 2.86073 -0.00884 0.00486 -0.05375 -0.04856 2.81217 D91 1.20242 0.00688 -0.00118 0.05873 0.05747 1.25989 D92 -3.02086 0.00824 -0.00205 0.04813 0.04594 -2.97492 D93 -0.02441 0.00262 0.00043 0.00839 0.00885 -0.01556 D94 2.86847 -0.01470 -0.00604 -0.04078 -0.04554 2.82293 D95 -0.58360 -0.02984 -0.00051 -0.11911 -0.11883 -0.70243 D96 0.70068 -0.00940 0.00268 -0.02991 -0.02759 0.67308 D97 2.22311 -0.00465 -0.00168 -0.01902 -0.02104 2.20206 D98 -1.17020 -0.00736 0.00262 -0.03831 -0.03631 -1.20651 D99 -1.37501 -0.00176 0.00186 0.00198 0.00385 -1.37116 D100 0.14742 0.00299 -0.00250 0.01288 0.01040 0.15782 D101 3.03730 0.00028 0.00180 -0.00642 -0.00486 3.03244 D102 1.91236 0.00341 -0.00077 0.04400 0.04398 1.95634 D103 -2.84840 0.00815 -0.00512 0.05490 0.05053 -2.79787 D104 0.04148 0.00544 -0.00083 0.03560 0.03527 0.07675 D105 0.66360 0.02643 -0.00021 0.10291 0.10078 0.76438 D106 -2.65753 0.01939 0.00300 0.05143 0.05204 -2.60550 D107 1.30459 0.00325 0.00099 0.01378 0.01518 1.31977 D108 -0.10820 -0.00068 0.00187 -0.00547 -0.00374 -0.11194 D109 -3.04079 -0.00078 -0.00175 0.00597 0.00412 -3.03667 Item Value Threshold Converged? Maximum Force 0.144348 0.000450 NO RMS Force 0.021923 0.000300 NO Maximum Displacement 0.210226 0.001800 NO RMS Displacement 0.046427 0.001200 NO Predicted change in Energy=-1.329196D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717126 0.249275 1.483317 2 6 0 0.624730 0.308894 1.482770 3 6 0 1.250803 0.300058 0.049410 4 6 0 0.560155 0.782721 -1.311884 5 6 0 -0.838174 0.301102 -1.322828 6 6 0 -1.368424 0.035061 0.088088 7 1 0 2.360716 0.435804 -0.028575 8 1 0 1.164507 0.300596 2.451415 9 1 0 -1.263932 0.286176 2.441247 10 1 0 0.645268 1.896028 -1.427598 11 1 0 1.095672 0.380756 -2.204822 12 1 0 -1.510238 0.975275 -1.912383 13 1 0 -0.829895 -0.832296 -1.823103 14 1 0 -2.483115 -0.016254 0.054313 15 6 0 1.369923 -2.113366 -1.101602 16 6 0 0.903029 -1.252161 0.062781 17 6 0 -0.672522 -1.411472 0.129200 18 6 0 -1.004053 -2.209760 -1.183834 19 1 0 1.521592 -0.860600 0.923811 20 1 0 -1.348115 -1.180091 1.006235 21 8 0 0.285784 -2.664877 -1.803396 22 8 0 2.468738 -2.431804 -1.515418 23 8 0 -2.036405 -2.708567 -1.628077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343180 0.000000 3 C 2.435449 1.564150 0.000000 4 C 3.119160 2.835272 1.600962 0.000000 5 C 2.809233 3.164100 2.499373 1.478987 0.000000 6 C 1.554587 2.448016 2.632882 2.497666 1.530564 7 H 3.434199 2.305194 1.120900 2.238136 3.453423 8 H 2.116692 1.108919 2.403554 3.841888 4.272662 9 H 1.103626 2.118075 3.470587 4.202362 3.788107 10 H 3.611280 3.315065 2.257287 1.122536 2.180681 11 H 4.111677 3.718236 2.261004 1.116106 2.126974 12 H 3.561865 4.065614 3.453679 2.164302 1.119712 13 H 3.480651 3.787749 3.019576 2.191316 1.238925 14 H 2.287198 3.435827 3.747295 3.430210 2.168654 15 C 4.076721 3.619618 2.676497 3.014508 3.279373 16 C 2.626239 2.128547 1.590758 2.479518 2.713729 17 C 2.143293 2.544538 2.575826 2.900121 2.251386 18 C 3.639076 4.013394 3.592277 3.379065 2.520171 19 H 2.560611 1.576234 1.478186 2.936528 3.459109 20 H 1.633659 2.517197 3.140180 3.587172 2.806868 21 O 4.505618 4.444894 3.626982 3.493250 3.207999 22 O 5.131308 4.461045 3.375667 3.743967 4.294360 23 O 4.491114 5.085674 4.761463 4.362476 3.253773 6 7 8 9 10 6 C 0.000000 7 H 3.752425 0.000000 8 H 3.474415 2.756728 0.000000 9 H 2.368826 4.388678 2.428503 0.000000 10 H 3.132963 2.651844 4.226316 4.604849 0.000000 11 H 3.383594 2.517820 4.657435 5.211779 1.761530 12 H 2.214949 4.338669 5.162575 4.414706 2.393536 13 H 2.166789 3.874069 4.851040 4.429905 3.126705 14 H 1.116382 4.865586 4.376258 2.697281 3.954701 15 C 3.678267 2.937912 4.300388 5.024617 4.087375 16 C 2.610954 2.232135 2.860943 3.566413 3.492673 17 C 1.605749 3.554976 3.420312 2.928709 3.885840 18 C 2.605719 4.433430 4.921338 4.408906 4.431385 19 H 3.138923 1.814341 1.951784 3.372960 3.727743 20 H 1.523155 4.175809 3.254880 2.053360 4.399958 21 O 3.688331 4.131532 5.260190 5.396974 4.590459 22 O 4.835335 3.231958 4.990270 6.080744 4.697115 23 O 3.304378 5.637389 5.995261 5.111223 5.332341 11 12 13 14 15 11 H 0.000000 12 H 2.688818 0.000000 13 H 2.307599 1.933430 0.000000 14 H 4.250767 2.407802 2.631302 0.000000 15 C 2.740977 4.300279 2.645922 4.536509 0.000000 16 C 2.800991 3.832310 2.595355 3.604651 1.521661 17 C 3.433111 3.250599 2.042474 2.287026 2.485782 18 C 3.487411 3.306274 1.528529 2.920976 2.377355 19 H 3.392745 4.539431 3.616052 4.184092 2.386362 20 H 4.326572 3.631834 2.897355 1.883852 3.563946 21 O 3.176940 4.060576 2.145573 4.258296 1.404293 22 O 3.204853 5.253381 3.678868 5.728855 1.216569 23 O 4.436942 3.732073 2.239217 3.206015 3.497787 16 17 18 19 20 16 C 0.000000 17 C 1.584977 0.000000 18 C 2.471438 1.572016 0.000000 19 H 1.130183 2.397708 3.555458 0.000000 20 H 2.441915 1.130996 2.444381 2.888614 0.000000 21 O 2.420615 2.494855 1.501555 3.495754 3.573268 22 O 2.516687 3.689628 3.495643 3.052147 4.742771 23 O 3.690582 2.575006 1.229598 4.752522 3.122432 21 22 23 21 O 0.000000 22 O 2.214168 0.000000 23 O 2.329208 4.515041 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 2.272094 -0.564833 -0.814603 2 6 0 2.184305 0.775324 -0.794538 3 6 0 1.229423 1.323196 0.316589 4 6 0 0.833872 0.607185 1.692796 5 6 0 0.591042 -0.826174 1.420918 6 6 0 1.308091 -1.303594 0.155795 7 1 0 1.176328 2.435147 0.447593 8 1 0 2.722351 1.361826 -1.566692 9 1 0 2.947246 -1.056050 -1.536313 10 1 0 1.622264 0.781951 2.472528 11 1 0 -0.084750 1.059031 2.137387 12 1 0 0.819772 -1.467186 2.310042 13 1 0 -0.602885 -0.941669 1.110863 14 1 0 1.358476 -2.418802 0.164876 15 6 0 -1.375990 1.173797 -0.277666 16 6 0 0.061679 0.843922 -0.651491 17 6 0 0.135731 -0.733935 -0.782016 18 6 0 -1.264990 -1.200701 -0.242252 19 1 0 0.837265 1.537744 -1.092387 20 1 0 0.925458 -1.340691 -1.318050 21 8 0 -2.131488 0.011210 -0.054845 22 8 0 -1.989706 2.218110 -0.164517 23 8 0 -1.825441 -2.293873 -0.189519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128570 0.9323960 0.6955439 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 476.4974512294 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) = 0.205018521730 A.U. after 14 cycles Convg = 0.3281D-08 -V/T = 1.0044 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 -0.004599024 0.082061299 -0.005042799 2 6 -0.015391467 0.092858825 0.001502343 3 6 -0.032887956 -0.000167985 -0.056658685 4 6 0.028321311 0.021661619 0.045915022 5 6 -0.020279968 0.022607355 -0.008882125 6 6 0.029814929 -0.011315582 -0.020860841 7 1 -0.005201460 0.012196818 0.002726695 8 1 0.007838888 0.006783183 -0.013118783 9 1 -0.008780864 0.000067540 -0.010536415 10 1 -0.002700671 -0.000850965 0.006212096 11 1 0.008465440 -0.006518343 0.004405956 12 1 0.001334738 -0.004324693 0.000438439 13 1 -0.005667496 0.073970338 -0.016498411 14 1 0.000914761 0.007731700 0.005508549 15 6 -0.041976428 0.007227247 0.025820173 16 6 -0.022629181 -0.019204330 -0.056011018 17 6 0.013457111 -0.038071127 -0.055867021 18 6 0.040637016 -0.051063325 0.045415783 19 1 0.030634815 -0.117726937 0.037931115 20 1 0.001353452 -0.113806591 0.033226011 21 8 -0.041162176 0.023970475 0.031444756 22 8 0.010614357 0.000633609 -0.001761754 23 8 0.027889874 0.011279869 0.004690914 ------------------------------------------------------------------- Cartesian Forces: Max 0.117726937 RMS 0.035026632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059500796 RMS 0.013544750 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= -1.48D-01 DEPred=-1.33D-01 R= 1.11D+00 SS= 1.41D+00 RLast= 6.69D-01 DXNew= 8.4853D-01 2.0062D+00 Trust test= 1.11D+00 RLast= 6.69D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00932 0.01056 0.01491 0.01880 0.02441 Eigenvalues --- 0.02692 0.02983 0.03037 0.03131 0.03327 Eigenvalues --- 0.03730 0.03812 0.03912 0.04222 0.04539 Eigenvalues --- 0.04771 0.05246 0.05882 0.06481 0.07366 Eigenvalues --- 0.07500 0.07806 0.08179 0.08719 0.08881 Eigenvalues --- 0.09573 0.11129 0.12200 0.12407 0.12872 Eigenvalues --- 0.13554 0.14631 0.15158 0.16678 0.16840 Eigenvalues --- 0.18868 0.20400 0.23806 0.24955 0.25222 Eigenvalues --- 0.27264 0.28615 0.29873 0.30007 0.30284 Eigenvalues --- 0.30964 0.31207 0.31226 0.32255 0.33202 Eigenvalues --- 0.33651 0.33698 0.33710 0.33959 0.37346 Eigenvalues --- 0.38614 0.41731 0.44134 0.48299 0.96171 Eigenvalues --- 1.101101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.38831909D-02 EMin= 9.31906968D-03 Quartic linear search produced a step of 1.05502. Iteration 1 RMS(Cart)= 0.06384580 RMS(Int)= 0.01034126 Iteration 2 RMS(Cart)= 0.00797685 RMS(Int)= 0.00443138 Iteration 3 RMS(Cart)= 0.00005616 RMS(Int)= 0.00443081 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00443081 Iteration 1 RMS(Cart)= 0.00017508 RMS(Int)= 0.00014880 Iteration 2 RMS(Cart)= 0.00007987 RMS(Int)= 0.00016618 Iteration 3 RMS(Cart)= 0.00003665 RMS(Int)= 0.00018430 Iteration 4 RMS(Cart)= 0.00001703 RMS(Int)= 0.00019451 Iteration 5 RMS(Cart)= 0.00000809 RMS(Int)= 0.00019973 Iteration 6 RMS(Cart)= 0.00000398 RMS(Int)= 0.00020236 Iteration 7 RMS(Cart)= 0.00000205 RMS(Int)= 0.00020368 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00020436 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53824 0.00311 -0.01412 0.02313 0.01474 2.55298 R2 2.93774 -0.01973 -0.03347 -0.02118 -0.06329 2.87446 R3 2.08555 -0.00479 -0.01593 -0.00223 -0.01816 2.06739 R4 3.08717 0.05243 0.18836 0.14416 0.33778 3.42495 R5 2.95581 -0.01278 -0.02409 -0.01873 -0.05586 2.89996 R6 2.09555 -0.00769 -0.02540 -0.00359 -0.02900 2.06656 R7 2.97865 0.05236 0.16870 0.14348 0.31817 3.29682 R8 3.02538 -0.04429 -0.13862 -0.03259 -0.17032 2.85506 R9 2.11819 -0.00386 -0.02314 0.01192 -0.01123 2.10697 R10 3.00610 0.03786 0.00000 0.00000 0.00001 3.00610 R11 2.79337 0.03716 0.09580 0.09733 0.20019 2.99356 R12 2.79488 0.00517 -0.04477 0.08958 0.04793 2.84281 R13 2.12129 -0.00169 -0.01718 0.01304 -0.00414 2.11714 R14 2.10913 0.00288 0.00018 0.01354 0.01372 2.12285 R15 2.89235 -0.01090 -0.04741 0.01556 -0.03036 2.86199 R16 2.11595 -0.00364 -0.02131 0.00870 -0.01261 2.10334 R17 2.34123 -0.02484 -0.08469 -0.03296 -0.11857 2.22266 R18 2.10966 -0.00144 -0.01219 0.00938 -0.00281 2.10684 R19 3.03443 0.03386 0.00000 0.00000 -0.00002 3.03441 R20 2.87835 0.03704 0.11617 0.08980 0.21040 3.08874 R21 2.88850 0.05722 0.05644 0.14878 0.20470 3.09320 R22 2.87552 -0.04325 -0.17808 0.02806 -0.15108 2.72444 R23 2.65373 -0.02086 -0.12419 0.06859 -0.05341 2.60032 R24 2.29898 0.01002 -0.05465 0.06961 0.01497 2.31395 R25 2.99517 -0.03010 -0.09182 0.01807 -0.08574 2.90943 R26 2.13574 0.00329 0.03140 -0.02515 0.00866 2.14440 R27 2.97068 -0.05061 -0.16993 -0.02421 -0.19381 2.77687 R28 2.13727 -0.00099 0.01026 -0.02451 -0.01076 2.12651 R29 2.83753 -0.05950 -0.15612 -0.03981 -0.19332 2.64421 R30 2.32360 -0.02969 -0.12061 0.06278 -0.05783 2.26578 A1 2.00897 -0.00079 -0.02146 0.01423 -0.01245 1.99652 A2 2.08730 0.00662 0.02789 0.01595 0.04823 2.13553 A3 2.00929 -0.01195 -0.04337 -0.02796 -0.06972 1.93958 A4 2.18467 -0.00599 -0.00758 -0.03123 -0.03904 2.14563 A5 1.66229 -0.00169 -0.00384 -0.00953 -0.00904 1.65325 A6 1.98230 -0.00053 -0.01773 0.01192 -0.00976 1.97255 A7 2.07784 0.00742 0.02816 0.01967 0.05170 2.12954 A8 2.13606 -0.01479 -0.05497 -0.04054 -0.09564 2.04042 A9 2.22130 -0.00712 -0.01174 -0.03268 -0.04614 2.17516 A10 1.59805 -0.00240 -0.00281 -0.01255 -0.01088 1.58717 A11 2.22034 -0.00629 -0.00871 -0.04325 -0.06271 2.15763 A12 2.04813 -0.00098 -0.01193 -0.01175 -0.03151 2.01662 A13 1.48098 0.00976 0.06906 0.02810 0.09928 1.58026 A14 1.90869 -0.00242 -0.02420 0.01665 -0.01474 1.89395 A15 1.77932 0.00584 0.01879 0.03296 0.05803 1.83735 A16 2.52999 -0.00327 0.02115 0.01379 0.03833 2.56832 A17 1.91265 0.00344 0.01384 0.00905 0.02033 1.93298 A18 1.52563 0.00391 0.01192 0.00395 0.02116 1.54679 A19 1.89229 0.00568 0.01166 0.00653 0.01200 1.90429 A20 1.93258 -0.00224 -0.01156 0.00380 -0.00703 1.92555 A21 1.94412 -0.00902 -0.04082 -0.01626 -0.05464 1.88948 A22 1.97566 0.00126 0.01062 0.01014 0.02230 1.99796 A23 1.90757 -0.00079 0.00560 -0.00880 -0.00124 1.90633 A24 1.81145 0.00454 0.02362 0.00347 0.02514 1.83659 A25 1.95771 -0.00532 -0.02104 -0.00816 -0.03484 1.92287 A26 1.95553 0.00746 0.02821 0.02268 0.05252 2.00804 A27 1.86981 -0.00277 -0.00648 0.00247 -0.00404 1.86577 A28 1.96284 0.00092 0.01491 0.00374 0.02143 1.98427 A29 1.78803 -0.00044 -0.01555 -0.01518 -0.03123 1.75680 A30 1.92007 -0.00080 -0.00461 -0.00944 -0.01484 1.90522 A31 2.28927 -0.00581 0.00089 -0.03874 -0.04926 2.24001 A32 2.03958 -0.00432 -0.02505 -0.01064 -0.04123 1.99835 A33 1.49030 0.01292 0.07204 0.02884 0.10406 1.59435 A34 1.90288 0.00401 -0.00434 0.02387 0.01392 1.91680 A35 1.60085 0.00443 0.02665 0.02860 0.05964 1.66049 A36 2.33190 -0.00499 0.01921 0.01222 0.03401 2.36591 A37 1.97370 -0.00262 -0.00932 0.00384 -0.00819 1.96551 A38 1.56568 0.00042 -0.00316 0.00229 0.00450 1.57018 A39 2.28468 -0.00502 -0.00873 -0.02217 -0.03051 2.25416 A40 1.94744 -0.00259 0.02689 -0.03681 -0.01330 1.93414 A41 2.32617 -0.00279 -0.01850 0.00133 -0.01549 2.31068 A42 2.00921 0.00541 -0.00842 0.03558 0.02884 2.03805 A43 2.07002 0.00457 0.01092 -0.01005 -0.00116 2.06885 A44 1.89205 0.00224 0.00686 0.01434 0.01890 1.91095 A45 1.85478 -0.00498 -0.01892 -0.00199 -0.01860 1.83619 A46 2.22827 -0.00299 0.00201 -0.01980 -0.01447 2.21380 A47 2.14952 0.00472 -0.00127 0.00145 -0.01600 2.13352 A48 1.91685 -0.00485 -0.02574 0.00602 -0.02216 1.89468 A49 1.92269 0.00270 0.00449 -0.00840 -0.00641 1.91628 A50 1.79844 0.00086 -0.00997 0.01491 0.00690 1.80534 A51 2.22147 0.00184 -0.00868 -0.00740 -0.02949 2.19198 A52 2.24671 -0.00371 0.01205 -0.01898 -0.00156 2.24515 A53 1.43808 0.00037 0.01874 -0.00197 0.01799 1.45607 A54 1.57350 0.00412 0.00369 -0.00964 -0.00711 1.56639 A55 1.88613 -0.00247 -0.00679 -0.01313 -0.02127 1.86486 A56 1.89378 0.00548 0.02042 0.00532 0.02406 1.91784 A57 2.32518 0.00389 0.00715 0.01066 0.01847 2.34365 A58 2.03664 -0.00934 -0.03007 -0.00931 -0.03866 1.99798 A59 1.78831 -0.00538 -0.01795 -0.03626 -0.06530 1.72301 A60 1.74643 -0.00344 -0.01777 -0.03603 -0.06359 1.68284 A61 1.91551 0.00086 -0.02056 0.02111 0.00060 1.91611 D1 0.10632 -0.00100 -0.01068 -0.00411 -0.01521 0.09111 D2 -2.97645 0.00311 0.01825 0.01548 0.03781 -2.93865 D3 -1.00584 -0.00645 -0.00710 -0.02012 -0.01623 -1.02206 D4 -3.10339 -0.00375 -0.03125 -0.02130 -0.05657 3.12323 D5 0.09702 0.00036 -0.00233 -0.00171 -0.00355 0.09347 D6 2.06764 -0.00920 -0.02767 -0.03731 -0.05759 2.01005 D7 1.21663 0.00332 -0.01241 0.00251 -0.02110 1.19553 D8 -1.86615 0.00743 0.01652 0.02211 0.03192 -1.83423 D9 0.10447 -0.00213 -0.00883 -0.01349 -0.02212 0.08235 D10 -0.37836 -0.01824 -0.10541 -0.08627 -0.18650 -0.56486 D11 -3.13885 0.00279 0.01834 -0.00086 0.01397 -3.12488 D12 1.16193 -0.00037 -0.00600 -0.01869 -0.02273 1.13921 D13 2.83571 -0.01589 -0.08461 -0.07024 -0.14878 2.68693 D14 0.07521 0.00514 0.03915 0.01518 0.05169 0.12690 D15 -1.90719 0.00198 0.01480 -0.00266 0.01499 -1.89219 D16 -0.73355 -0.01332 -0.08399 -0.07236 -0.14411 -0.87766 D17 -2.93636 -0.01467 -0.09464 -0.07246 -0.16522 -3.10158 D18 0.44382 0.02130 0.11173 0.09125 0.19976 0.64358 D19 3.05279 -0.00190 -0.01472 0.00732 -0.00465 3.04814 D20 -1.32079 0.00694 0.03577 0.03104 0.06505 -1.25573 D21 -2.76239 0.01740 0.08078 0.07204 0.14913 -2.61327 D22 -0.15343 -0.00580 -0.04566 -0.01189 -0.05528 -0.20870 D23 1.75618 0.00304 0.00483 0.01183 0.01442 1.77061 D24 0.60661 0.01416 0.09249 0.09052 0.16762 0.77424 D25 2.81162 0.01437 0.09818 0.08539 0.18050 2.99213 D26 -0.73414 -0.01984 -0.10443 -0.07816 -0.17727 -0.91142 D27 1.44308 -0.01582 -0.09064 -0.05833 -0.14533 1.29775 D28 -2.83375 -0.01701 -0.09379 -0.06151 -0.15055 -2.98429 D29 2.90591 0.00139 0.01182 0.00583 0.01812 2.92402 D30 -1.20006 0.00542 0.02560 0.02566 0.05006 -1.14999 D31 0.80630 0.00423 0.02246 0.02248 0.04485 0.85115 D32 0.88225 -0.00441 -0.00367 -0.02748 -0.02829 0.85396 D33 3.05947 -0.00039 0.01011 -0.00765 0.00366 3.06313 D34 -1.21736 -0.00157 0.00697 -0.01083 -0.00156 -1.21892 D35 0.90422 0.00106 0.00710 -0.04537 -0.04263 0.86159 D36 3.08145 0.00508 0.02089 -0.02554 -0.01069 3.07076 D37 -1.19538 0.00390 0.01774 -0.02872 -0.01591 -1.21129 D38 -3.04302 -0.00578 -0.01915 -0.01876 -0.03801 -3.08104 D39 1.12509 -0.00424 -0.00729 -0.02089 -0.02793 1.09716 D40 1.02379 -0.00155 -0.02131 0.01841 -0.00700 1.01679 D41 -1.09129 0.00000 -0.00945 0.01629 0.00308 -1.08821 D42 -0.99698 -0.00309 -0.00859 -0.02059 -0.02994 -1.02692 D43 -3.11206 -0.00155 0.00327 -0.02271 -0.01986 -3.13191 D44 0.40943 0.00079 -0.01050 -0.00174 -0.01414 0.39529 D45 2.63641 0.00382 0.01577 0.01535 0.02969 2.66610 D46 -1.53945 0.00550 0.02268 0.01892 0.04081 -1.49863 D47 -1.74204 -0.00134 -0.01126 -0.01827 -0.02978 -1.77182 D48 0.48493 0.00168 0.01501 -0.00118 0.01405 0.49898 D49 2.59226 0.00336 0.02193 0.00239 0.02518 2.61744 D50 2.53164 -0.00720 -0.04972 -0.02291 -0.07402 2.45762 D51 -1.52456 -0.00417 -0.02345 -0.00581 -0.03019 -1.55475 D52 0.58276 -0.00249 -0.01653 -0.00224 -0.01906 0.56370 D53 0.05797 0.02198 0.12190 0.09455 0.21303 0.27099 D54 2.84093 0.00097 0.00292 0.00954 0.01143 2.85236 D55 -1.43216 0.00069 0.00256 0.02963 0.03089 -1.40127 D56 -1.54466 0.00269 0.00638 0.04826 0.06003 -1.48463 D57 -2.16511 0.01547 0.08855 0.06732 0.15267 -2.01244 D58 0.61786 -0.00553 -0.03044 -0.01769 -0.04893 0.56893 D59 2.62795 -0.00582 -0.03080 0.00240 -0.02946 2.59849 D60 2.51546 -0.00381 -0.02697 0.02103 -0.00033 2.51513 D61 2.05745 0.01624 0.09594 0.08559 0.17877 2.23622 D62 -1.44277 -0.00477 -0.02305 0.00058 -0.02283 -1.46560 D63 0.56732 -0.00505 -0.02341 0.02067 -0.00337 0.56396 D64 0.45483 -0.00305 -0.01958 0.03930 0.02577 0.48060 D65 1.85887 -0.01073 -0.03611 -0.03020 -0.06755 1.79132 D66 -0.20392 -0.00338 -0.00190 -0.01493 -0.01331 -0.21723 D67 -2.29464 -0.00384 -0.00852 -0.00662 -0.01493 -2.30957 D68 -1.17047 0.00191 -0.00308 0.02718 0.02163 -1.14884 D69 -3.13968 0.00208 0.02082 0.01060 0.02877 -3.11091 D70 1.11882 -0.00468 -0.01150 -0.01490 -0.02152 1.09729 D71 -0.85039 -0.00451 0.01240 -0.03148 -0.01438 -0.86477 D72 3.06579 0.00131 -0.00552 0.02570 0.02075 3.08654 D73 1.09658 0.00148 0.01839 0.00913 0.02789 1.12447 D74 -0.30865 -0.00193 0.00679 0.00379 0.00990 -0.29875 D75 -2.20502 -0.00687 -0.01245 -0.00302 -0.01451 -2.21953 D76 2.01428 0.00200 0.01956 0.01284 0.03236 2.04663 D77 -2.04351 0.00134 0.01138 0.00361 0.01699 -2.02652 D78 0.09039 0.00335 0.01248 0.01413 0.02592 0.11631 D79 2.89935 -0.00607 -0.05257 -0.04931 -0.10507 2.79428 D80 1.12929 0.00027 0.01286 -0.00094 0.01450 1.14380 D81 -3.02000 0.00228 0.01396 0.00958 0.02344 -2.99656 D82 -0.21103 -0.00714 -0.05109 -0.05386 -0.10755 -0.31859 D83 0.01224 -0.00312 -0.00757 -0.02845 -0.03578 -0.02354 D84 3.12874 -0.00239 -0.00909 -0.02518 -0.03445 3.09429 D85 0.04747 -0.00018 0.00552 -0.00302 0.00154 0.04900 D86 2.09584 0.00121 -0.00665 -0.00218 -0.01208 2.08376 D87 -1.22798 -0.00473 -0.04578 -0.06623 -0.11199 -1.33997 D88 -2.19556 -0.00397 0.00006 0.00152 0.00333 -2.19223 D89 -0.14719 -0.00258 -0.01210 0.00236 -0.01028 -0.15748 D90 2.81217 -0.00852 -0.05123 -0.06170 -0.11019 2.70198 D91 1.25989 0.00663 0.06063 0.06639 0.12637 1.38626 D92 -2.97492 0.00802 0.04847 0.06724 0.11275 -2.86217 D93 -0.01556 0.00208 0.00934 0.00318 0.01284 -0.00271 D94 2.82293 -0.01278 -0.04804 -0.03674 -0.07692 2.74601 D95 -0.70243 -0.02562 -0.12537 -0.11151 -0.22858 -0.93101 D96 0.67308 -0.00592 -0.02911 0.00455 -0.02749 0.64560 D97 2.20206 -0.00222 -0.02220 -0.00718 -0.03207 2.16999 D98 -1.20651 -0.00347 -0.03830 0.02284 -0.01832 -1.22482 D99 -1.37116 -0.00198 0.00406 -0.00657 -0.00270 -1.37386 D100 0.15782 0.00172 0.01097 -0.01829 -0.00729 0.15053 D101 3.03244 0.00047 -0.00513 0.01173 0.00647 3.03891 D102 1.95634 0.00326 0.04640 0.05701 0.10546 2.06180 D103 -2.79787 0.00696 0.05331 0.04529 0.10087 -2.69700 D104 0.07675 0.00571 0.03721 0.07530 0.11463 0.19138 D105 0.76438 0.02222 0.10632 0.10029 0.19490 0.95928 D106 -2.60550 0.01547 0.05490 0.02387 0.06916 -2.53634 D107 1.31977 0.00213 0.01601 0.02410 0.04087 1.36063 D108 -0.11194 0.00060 -0.00395 0.02967 0.02542 -0.08652 D109 -3.03667 -0.00024 0.00435 0.00225 0.00691 -3.02976 Item Value Threshold Converged? Maximum Force 0.059304 0.000450 NO RMS Force 0.012676 0.000300 NO Maximum Displacement 0.351969 0.001800 NO RMS Displacement 0.069010 0.001200 NO Predicted change in Energy=-1.389558D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733209 0.316304 1.419266 2 6 0 0.614828 0.405356 1.416318 3 6 0 1.223333 0.251161 0.015992 4 6 0 0.584008 0.798188 -1.238857 5 6 0 -0.842467 0.325907 -1.310880 6 6 0 -1.342244 -0.038931 0.071445 7 1 0 2.324947 0.410123 -0.049677 8 1 0 1.193725 0.467700 2.342006 9 1 0 -1.322705 0.387687 2.338109 10 1 0 0.707494 1.910735 -1.285326 11 1 0 1.150228 0.401216 -2.124160 12 1 0 -1.532205 0.993790 -1.873957 13 1 0 -0.826677 -0.732846 -1.822923 14 1 0 -2.455649 -0.096411 0.067988 15 6 0 1.299489 -2.104198 -1.100591 16 6 0 0.877150 -1.301469 0.020031 17 6 0 -0.649254 -1.487204 0.097330 18 6 0 -0.967964 -2.213548 -1.139661 19 1 0 1.498920 -1.016280 0.925438 20 1 0 -1.277677 -1.366345 1.022955 21 8 0 0.213141 -2.612611 -1.774996 22 8 0 2.405929 -2.418947 -1.520229 23 8 0 -1.964222 -2.708877 -1.586556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350978 0.000000 3 C 2.408626 1.534591 0.000000 4 C 3.005477 2.684255 1.510835 0.000000 5 C 2.732349 3.093159 2.456361 1.504349 0.000000 6 C 1.521097 2.415824 2.582521 2.475501 1.514499 7 H 3.393952 2.252481 1.114959 2.143738 3.410313 8 H 2.141832 1.093575 2.336259 3.647404 4.184466 9 H 1.094018 2.145704 3.448649 4.074157 3.680974 10 H 3.454368 3.094129 2.171107 1.120344 2.216915 11 H 4.013777 3.580734 2.146651 1.123366 2.153585 12 H 3.455821 3.972646 3.422922 2.218101 1.113042 13 H 3.408994 3.723725 2.924452 2.162228 1.176179 14 H 2.227799 3.390811 3.695730 3.427487 2.163790 15 C 4.042322 3.619593 2.607733 2.992470 3.246169 16 C 2.677369 2.220740 1.590761 2.465622 2.716019 17 C 2.237678 2.630479 2.556387 2.920505 2.303858 18 C 3.606018 3.987094 3.494583 3.389545 2.548313 19 H 2.646137 1.744601 1.584124 2.968759 3.504951 20 H 1.812406 2.622067 3.144098 3.642371 2.915461 21 O 4.435924 4.410664 3.525523 3.472540 3.156675 22 O 5.096705 4.450622 3.299694 3.707899 4.257949 23 O 4.438703 5.036587 4.635784 4.349009 3.247191 6 7 8 9 10 6 C 0.000000 7 H 3.696567 0.000000 8 H 3.441404 2.646342 0.000000 9 H 2.306545 4.359747 2.517705 0.000000 10 H 3.137427 2.528798 3.933994 4.423875 0.000000 11 H 3.350645 2.384014 4.466872 5.101708 1.782779 12 H 2.210698 4.306540 5.047951 4.260605 2.490688 13 H 2.082296 3.792560 4.782256 4.337721 3.103420 14 H 1.114894 4.808796 4.336740 2.582898 3.983161 15 C 3.552147 2.911665 4.298525 4.990997 4.062545 16 C 2.553890 2.242883 2.936281 3.614706 3.471455 17 C 1.605740 3.530911 3.500970 2.998307 3.911329 18 C 2.517106 4.349135 4.897346 4.357425 4.453998 19 H 3.123576 1.915150 2.074127 3.453741 3.752500 20 H 1.634493 4.157557 3.348350 2.192781 4.473066 21 O 3.528794 4.071040 5.234458 5.317729 4.576551 22 O 4.716640 3.189469 4.971822 6.055301 4.656823 23 O 3.203816 5.521515 5.957925 5.040164 5.345056 11 12 13 14 15 11 H 0.000000 12 H 2.758476 0.000000 13 H 2.298912 1.865917 0.000000 14 H 4.249176 2.410900 2.575683 0.000000 15 C 2.710549 4.267800 2.631151 4.415637 0.000000 16 C 2.751593 3.828890 2.573488 3.544293 1.441713 17 C 3.426264 3.289515 2.070726 2.279963 2.369240 18 C 3.506133 3.338350 1.636853 2.855502 2.270425 19 H 3.380966 4.589631 3.611402 4.149698 2.308275 20 H 4.350095 3.745280 2.950210 1.977957 3.419891 21 O 3.175406 4.007762 2.148728 4.104911 1.376029 22 O 3.145606 5.223102 3.658456 5.617076 1.224488 23 O 4.434128 3.738848 2.292286 3.131134 3.354640 16 17 18 19 20 16 C 0.000000 17 C 1.539604 0.000000 18 C 2.362460 1.469455 0.000000 19 H 1.134766 2.349932 3.432725 0.000000 20 H 2.377676 1.125301 2.343199 2.800276 0.000000 21 O 2.319939 2.348588 1.399254 3.390257 3.406500 22 O 2.440967 3.580333 3.401496 2.961659 4.598337 23 O 3.554618 2.461117 1.198998 4.600907 3.013849 21 22 23 21 O 0.000000 22 O 2.216017 0.000000 23 O 2.187621 4.380260 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 2.248142 -0.642091 -0.778865 2 6 0 2.213036 0.708404 -0.770251 3 6 0 1.209543 1.276145 0.242488 4 6 0 0.950476 0.661413 1.598073 5 6 0 0.640445 -0.800405 1.424763 6 6 0 1.209501 -1.303197 0.114389 7 1 0 1.212189 2.385753 0.351569 8 1 0 2.768585 1.307416 -1.497200 9 1 0 2.897519 -1.206623 -1.454503 10 1 0 1.803435 0.875885 2.292071 11 1 0 0.062342 1.176362 2.054140 12 1 0 0.893449 -1.442610 2.297932 13 1 0 -0.512476 -0.881921 1.206762 14 1 0 1.247853 -2.417407 0.121557 15 6 0 -1.345087 1.136096 -0.262020 16 6 0 -0.003495 0.802496 -0.671140 17 6 0 0.012318 -0.732372 -0.790770 18 6 0 -1.279867 -1.132948 -0.217100 19 1 0 0.714970 1.462338 -1.250890 20 1 0 0.708336 -1.331461 -1.441119 21 8 0 -2.068710 -0.000909 0.015550 22 8 0 -1.932380 2.204702 -0.150046 23 8 0 -1.864693 -2.174915 -0.117719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771936 0.9554317 0.7163965 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 481.7935362594 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) = 0.699613861543E-01 A.U. after 14 cycles Convg = 0.4339D-08 -V/T = 1.0015 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 0.008661336 0.056339339 -0.009501736 2 6 -0.022581008 0.059793361 -0.008983904 3 6 -0.009439988 -0.004007594 -0.011738781 4 6 0.002561370 0.021553460 0.003756658 5 6 -0.003401286 0.025235126 -0.006332528 6 6 0.009288284 -0.003852302 -0.005539824 7 1 0.002878598 0.005091211 0.004374767 8 1 0.007333978 0.006346887 -0.004502356 9 1 -0.006591180 0.000755980 -0.003908128 10 1 -0.006065255 0.000756783 0.001625894 11 1 0.001556698 -0.001163711 -0.000588341 12 1 0.003039892 0.002365475 0.000700371 13 1 -0.005538691 0.052137105 -0.026104944 14 1 -0.001326276 0.003502071 0.002895800 15 6 0.036910887 -0.015671158 -0.009346045 16 6 -0.003424481 0.033344946 0.026314799 17 6 -0.009824187 0.023760744 0.019202390 18 6 0.023318355 -0.045165904 0.037550656 19 1 0.014503790 -0.094310124 0.023971389 20 1 0.009604855 -0.089153370 0.022261769 21 8 0.001479392 -0.017109699 -0.026871345 22 8 0.000930170 -0.000901139 -0.004165085 23 8 -0.053875253 -0.019647486 -0.025071476 ------------------------------------------------------------------- Cartesian Forces: Max 0.094310124 RMS 0.025394496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062226914 RMS 0.010421456 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= -1.35D-01 DEPred=-1.39D-01 R= 9.72D-01 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.4270D+00 3.4016D+00 Trust test= 9.72D-01 RLast= 1.13D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00939 0.01071 0.01519 0.01945 0.02528 Eigenvalues --- 0.02569 0.02970 0.03113 0.03208 0.03485 Eigenvalues --- 0.03768 0.03851 0.04001 0.04307 0.04613 Eigenvalues --- 0.04746 0.05367 0.05915 0.06469 0.06629 Eigenvalues --- 0.07484 0.07536 0.08120 0.08502 0.08720 Eigenvalues --- 0.09625 0.10720 0.11527 0.11812 0.12249 Eigenvalues --- 0.13573 0.13919 0.14926 0.15959 0.16997 Eigenvalues --- 0.18679 0.20241 0.24418 0.25054 0.25294 Eigenvalues --- 0.26994 0.28732 0.29682 0.30088 0.30951 Eigenvalues --- 0.31178 0.31211 0.31690 0.32466 0.33650 Eigenvalues --- 0.33681 0.33710 0.33711 0.35510 0.37950 Eigenvalues --- 0.40720 0.43819 0.44818 0.55745 0.99251 Eigenvalues --- 1.180871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.43632654D-02 EMin= 9.38612073D-03 Quartic linear search produced a step of 0.51428. Iteration 1 RMS(Cart)= 0.05246797 RMS(Int)= 0.01084772 Iteration 2 RMS(Cart)= 0.00821534 RMS(Int)= 0.00500927 Iteration 3 RMS(Cart)= 0.00004416 RMS(Int)= 0.00500894 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00500894 Iteration 1 RMS(Cart)= 0.00027944 RMS(Int)= 0.00023346 Iteration 2 RMS(Cart)= 0.00012622 RMS(Int)= 0.00026074 Iteration 3 RMS(Cart)= 0.00005722 RMS(Int)= 0.00028864 Iteration 4 RMS(Cart)= 0.00002614 RMS(Int)= 0.00030401 Iteration 5 RMS(Cart)= 0.00001213 RMS(Int)= 0.00031169 Iteration 6 RMS(Cart)= 0.00000578 RMS(Int)= 0.00031544 Iteration 7 RMS(Cart)= 0.00000287 RMS(Int)= 0.00031728 Iteration 8 RMS(Cart)= 0.00000150 RMS(Int)= 0.00031819 Iteration 9 RMS(Cart)= 0.00000082 RMS(Int)= 0.00031864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55298 -0.00424 0.00758 -0.02267 -0.00726 2.54572 R2 2.87446 -0.01175 -0.03255 -0.00042 -0.04151 2.83295 R3 2.06739 0.00032 -0.00934 0.00081 -0.00852 2.05887 R4 3.42495 0.03997 0.17372 0.15425 0.33454 3.75950 R5 2.89996 -0.01317 -0.02873 -0.00953 -0.05156 2.84840 R6 2.06656 0.00043 -0.01491 0.00118 -0.01374 2.05282 R7 3.29682 0.04411 0.16363 0.15682 0.32882 3.62563 R8 2.85506 0.01032 -0.08759 0.04724 -0.04030 2.81477 R9 2.10697 0.00331 -0.00577 0.00591 0.00013 2.10710 R10 3.00610 0.01995 0.00000 0.00000 0.00000 3.00610 R11 2.99356 0.02961 0.10296 0.10555 0.21404 3.20760 R12 2.84281 0.00108 0.02465 -0.02183 0.00634 2.84915 R13 2.11714 0.00002 -0.00213 -0.00496 -0.00709 2.11005 R14 2.12285 0.00166 0.00706 -0.00108 0.00597 2.12883 R15 2.86199 0.00979 -0.01561 0.01150 -0.00313 2.85886 R16 2.10334 -0.00082 -0.00648 -0.00688 -0.01336 2.08998 R17 2.22266 0.00268 -0.06098 0.00056 -0.06090 2.16176 R18 2.10684 0.00113 -0.00145 0.00039 -0.00106 2.10579 R19 3.03441 0.02229 -0.00001 0.00000 0.00000 3.03441 R20 3.08874 0.02892 0.10820 0.10282 0.21375 3.30249 R21 3.09320 0.05550 0.10528 0.14670 0.25303 3.34623 R22 2.72444 0.03988 -0.07770 0.12376 0.04539 2.76983 R23 2.60032 0.02630 -0.02747 0.05021 0.02500 2.62532 R24 2.31395 0.00250 0.00770 -0.01458 -0.00689 2.30706 R25 2.90943 0.00734 -0.04410 0.04187 -0.01635 2.89308 R26 2.14440 -0.00501 0.00445 -0.01232 -0.00528 2.13912 R27 2.77687 0.02875 -0.09967 0.10993 0.01093 2.78780 R28 2.12651 -0.00551 -0.00553 -0.01286 -0.01505 2.11146 R29 2.64421 0.02747 -0.09942 0.09311 -0.00410 2.64011 R30 2.26578 0.06223 -0.02974 0.05751 0.02777 2.29355 A1 1.99652 0.00502 -0.00640 0.00650 -0.00663 1.98989 A2 2.13553 0.00065 0.02481 0.01160 0.04186 2.17739 A3 1.93958 -0.00393 -0.03585 -0.01912 -0.05526 1.88432 A4 2.14563 -0.00573 -0.02008 -0.01893 -0.03886 2.10677 A5 1.65325 -0.00100 -0.00465 -0.00003 0.00055 1.65379 A6 1.97255 0.00205 -0.00502 0.00063 -0.00900 1.96355 A7 2.12954 0.00262 0.02659 0.01810 0.04943 2.17897 A8 2.04042 -0.00669 -0.04919 -0.03268 -0.08227 1.95816 A9 2.17516 -0.00481 -0.02373 -0.01967 -0.04518 2.12998 A10 1.58717 -0.00077 -0.00559 0.00211 0.00280 1.58997 A11 2.15763 -0.01119 -0.03225 -0.04263 -0.08399 2.07363 A12 2.01662 -0.00056 -0.01621 -0.01257 -0.03623 1.98039 A13 1.58026 0.00761 0.05106 0.03937 0.09325 1.67351 A14 1.89395 0.00205 -0.00758 0.01094 -0.00532 1.88862 A15 1.83735 0.00665 0.02985 0.02329 0.06079 1.89814 A16 2.56832 -0.00144 0.01971 0.00580 0.02932 2.59764 A17 1.93298 -0.00141 0.01046 -0.00362 0.00426 1.93724 A18 1.54679 0.00090 0.01088 0.00713 0.02282 1.56962 A19 1.90429 0.00215 0.00617 -0.00219 -0.00311 1.90118 A20 1.92555 0.00011 -0.00362 0.00413 0.00192 1.92747 A21 1.88948 -0.00040 -0.02810 0.00632 -0.01903 1.87045 A22 1.99796 -0.00134 0.01147 -0.00675 0.00588 2.00383 A23 1.90633 -0.00225 -0.00064 -0.01100 -0.00889 1.89744 A24 1.83659 0.00165 0.01293 0.01036 0.02183 1.85842 A25 1.92287 -0.00377 -0.01792 0.00042 -0.02317 1.89970 A26 2.00804 0.00172 0.02701 -0.00445 0.02326 2.03130 A27 1.86577 0.00172 -0.00208 0.00151 0.00101 1.86678 A28 1.98427 0.00193 0.01102 0.00452 0.01904 2.00331 A29 1.75680 0.00123 -0.01606 0.00969 -0.00749 1.74931 A30 1.90522 -0.00290 -0.00763 -0.01037 -0.01818 1.88704 A31 2.24001 -0.00778 -0.02534 -0.02962 -0.06615 2.17386 A32 1.99835 0.00018 -0.02121 -0.00842 -0.03523 1.96312 A33 1.59435 0.00520 0.05351 0.03307 0.09019 1.68454 A34 1.91680 0.00047 0.00716 0.00109 0.00146 1.91827 A35 1.66049 0.00779 0.03067 0.03390 0.07094 1.73143 A36 2.36591 -0.00033 0.01749 0.01770 0.03870 2.40460 A37 1.96551 -0.00139 -0.00421 -0.00495 -0.01200 1.95351 A38 1.57018 0.00161 0.00232 0.00716 0.01366 1.58384 A39 2.25416 -0.00032 -0.01569 -0.01312 -0.02920 2.22496 A40 1.93414 -0.00436 -0.00684 0.00233 -0.00790 1.92624 A41 2.31068 0.00586 -0.00797 0.01828 0.01197 2.32265 A42 2.03805 -0.00145 0.01483 -0.02035 -0.00385 2.03419 A43 2.06885 0.00021 -0.00060 -0.00966 -0.01368 2.05518 A44 1.91095 -0.00358 0.00972 -0.00912 -0.00190 1.90905 A45 1.83619 0.00285 -0.00956 0.00300 -0.00347 1.83271 A46 2.21380 -0.00527 -0.00744 -0.00064 -0.00510 2.20870 A47 2.13352 -0.00067 -0.00823 -0.02255 -0.04716 2.08636 A48 1.89468 -0.00239 -0.01140 -0.00863 -0.02278 1.87190 A49 1.91628 -0.00137 -0.00330 -0.00481 -0.01173 1.90454 A50 1.80534 0.00311 0.00355 0.00110 0.00734 1.81268 A51 2.19198 -0.00156 -0.01516 -0.02406 -0.05321 2.13877 A52 2.24515 -0.00317 -0.00080 0.00786 0.01070 2.25585 A53 1.45607 -0.00681 0.00925 -0.01922 -0.00786 1.44821 A54 1.56639 0.00404 -0.00365 -0.00726 -0.01159 1.55481 A55 1.86486 0.00134 -0.01094 -0.00904 -0.02164 1.84322 A56 1.91784 0.00052 0.01237 0.00058 0.01039 1.92823 A57 2.34365 -0.00021 0.00950 -0.00623 0.00361 2.34725 A58 1.99798 0.00027 -0.01988 0.01429 -0.00474 1.99324 A59 1.72301 -0.00834 -0.03358 -0.03150 -0.07575 1.64726 A60 1.68284 -0.00728 -0.03270 -0.03394 -0.07472 1.60813 A61 1.91611 -0.00217 0.00031 -0.00496 -0.00574 1.91037 D1 0.09111 -0.00168 -0.00782 -0.00675 -0.01492 0.07619 D2 -2.93865 0.00000 0.01944 0.00341 0.02770 -2.91095 D3 -1.02206 -0.00475 -0.00835 -0.00748 -0.00368 -1.02574 D4 3.12323 -0.00258 -0.02909 -0.01625 -0.05003 3.07320 D5 0.09347 -0.00090 -0.00183 -0.00609 -0.00741 0.08606 D6 2.01005 -0.00565 -0.02962 -0.01698 -0.03878 1.97127 D7 1.19553 0.00157 -0.01085 -0.00804 -0.03053 1.16500 D8 -1.83423 0.00325 0.01641 0.00211 0.01209 -1.82214 D9 0.08235 -0.00150 -0.01137 -0.00878 -0.01928 0.06307 D10 -0.56486 -0.01291 -0.09591 -0.06974 -0.15867 -0.72353 D11 -3.12488 0.00140 0.00719 0.00580 0.00874 -3.11614 D12 1.13921 0.00023 -0.01169 -0.00365 -0.01425 1.12496 D13 2.68693 -0.01246 -0.07651 -0.06235 -0.13074 2.55619 D14 0.12690 0.00185 0.02659 0.01320 0.03667 0.16358 D15 -1.89219 0.00068 0.00771 0.00374 0.01368 -1.87851 D16 -0.87766 -0.00968 -0.07412 -0.06359 -0.12596 -1.00363 D17 -3.10158 -0.00831 -0.08497 -0.06920 -0.15225 3.02936 D18 0.64358 0.01203 0.10273 0.05900 0.15614 0.79972 D19 3.04814 -0.00111 -0.00239 -0.00106 0.00082 3.04896 D20 -1.25573 0.00117 0.03346 0.01279 0.04504 -1.21069 D21 -2.61327 0.01087 0.07669 0.05141 0.12189 -2.49137 D22 -0.20870 -0.00227 -0.02843 -0.00864 -0.03343 -0.24213 D23 1.77061 0.00001 0.00742 0.00521 0.01080 1.78140 D24 0.77424 0.01104 0.08621 0.07414 0.14565 0.91989 D25 2.99213 0.01096 0.09283 0.08389 0.17372 -3.11734 D26 -0.91142 -0.01069 -0.09117 -0.05210 -0.13510 -1.04651 D27 1.29775 -0.01078 -0.07474 -0.05938 -0.12846 1.16929 D28 -2.98429 -0.00898 -0.07742 -0.04130 -0.11213 -3.09642 D29 2.92402 0.00215 0.00932 0.01098 0.02185 2.94587 D30 -1.14999 0.00206 0.02575 0.00369 0.02848 -1.12151 D31 0.85115 0.00386 0.02306 0.02178 0.04481 0.89596 D32 0.85396 -0.00075 -0.01455 -0.00256 -0.01413 0.83983 D33 3.06313 -0.00084 0.00188 -0.00984 -0.00749 3.05564 D34 -1.21892 0.00096 -0.00080 0.00824 0.00884 -1.21008 D35 0.86159 -0.00208 -0.02192 -0.03294 -0.05878 0.80281 D36 3.07076 -0.00217 -0.00550 -0.04023 -0.05215 3.01861 D37 -1.21129 -0.00036 -0.00818 -0.02214 -0.03582 -1.24710 D38 -3.08104 -0.00409 -0.01955 -0.02459 -0.04182 -3.12286 D39 1.09716 -0.00509 -0.01436 -0.01390 -0.02577 1.07139 D40 1.01679 0.00378 -0.00360 0.00227 -0.00560 1.01119 D41 -1.08821 0.00278 0.00158 0.01296 0.01046 -1.07775 D42 -1.02692 -0.00169 -0.01540 -0.02200 -0.03769 -1.06461 D43 -3.13191 -0.00270 -0.01021 -0.01131 -0.02164 3.12963 D44 0.39529 -0.00037 -0.00727 -0.00752 -0.01757 0.37772 D45 2.66610 0.00037 0.01527 -0.00465 0.00818 2.67428 D46 -1.49863 -0.00097 0.02099 -0.01963 0.00062 -1.49801 D47 -1.77182 -0.00123 -0.01532 -0.00634 -0.02194 -1.79376 D48 0.49898 -0.00048 0.00723 -0.00346 0.00382 0.50281 D49 2.61744 -0.00183 0.01295 -0.01845 -0.00374 2.61370 D50 2.45762 -0.00091 -0.03807 -0.00754 -0.04718 2.41045 D51 -1.55475 -0.00016 -0.01553 -0.00467 -0.02142 -1.57617 D52 0.56370 -0.00150 -0.00980 -0.01965 -0.02898 0.53472 D53 0.27099 0.01219 0.10956 0.06954 0.17185 0.44284 D54 2.85236 -0.00151 0.00588 -0.00520 -0.00099 2.85137 D55 -1.40127 0.00057 0.01589 0.00480 0.01941 -1.38186 D56 -1.48463 0.00143 0.03087 0.02181 0.05671 -1.42792 D57 -2.01244 0.01151 0.07852 0.07144 0.14384 -1.86860 D58 0.56893 -0.00219 -0.02516 -0.00330 -0.02900 0.53993 D59 2.59849 -0.00011 -0.01515 0.00670 -0.00860 2.58989 D60 2.51513 0.00076 -0.00017 0.02371 0.02870 2.54383 D61 2.23622 0.01337 0.09194 0.07600 0.16156 2.39778 D62 -1.46560 -0.00033 -0.01174 0.00126 -0.01128 -1.47688 D63 0.56396 0.00175 -0.00173 0.01126 0.00912 0.57307 D64 0.48060 0.00261 0.01325 0.02827 0.04642 0.52702 D65 1.79132 -0.00265 -0.03474 0.00713 -0.02928 1.76204 D66 -0.21723 0.00038 -0.00684 0.00203 -0.00103 -0.21826 D67 -2.30957 -0.00123 -0.00768 -0.00372 -0.01142 -2.32098 D68 -1.14884 0.00625 0.01112 0.01823 0.02567 -1.12317 D69 -3.11091 0.00454 0.01479 0.02395 0.03455 -3.07636 D70 1.09729 -0.00011 -0.01107 -0.00376 -0.01015 1.08714 D71 -0.86477 -0.00182 -0.00740 0.00196 -0.00127 -0.86604 D72 3.08654 0.00388 0.01067 0.01287 0.02376 3.11030 D73 1.12447 0.00218 0.01434 0.01859 0.03264 1.15711 D74 -0.29875 0.00001 0.00509 0.01003 0.01440 -0.28435 D75 -2.21953 -0.00033 -0.00746 0.00764 0.00197 -2.21756 D76 2.04663 -0.00214 0.01664 -0.00373 0.01335 2.05998 D77 -2.02652 0.00460 0.00874 0.02616 0.03734 -1.98918 D78 0.11631 0.00235 0.01333 0.01006 0.02305 0.13936 D79 2.79428 -0.00407 -0.05404 -0.03985 -0.09761 2.69667 D80 1.14380 0.00248 0.00746 0.01480 0.02530 1.16910 D81 -2.99656 0.00022 0.01206 -0.00130 0.01101 -2.98555 D82 -0.31859 -0.00620 -0.05531 -0.05121 -0.10965 -0.42824 D83 -0.02354 -0.00260 -0.01840 -0.02154 -0.03917 -0.06271 D84 3.09429 -0.00070 -0.01772 -0.01150 -0.02903 3.06526 D85 0.04900 0.00006 0.00079 0.00015 0.00025 0.04925 D86 2.08376 -0.00100 -0.00621 -0.00854 -0.01930 2.06446 D87 -1.33997 -0.00688 -0.05759 -0.05697 -0.11219 -1.45216 D88 -2.19223 0.00015 0.00171 0.01578 0.02047 -2.17176 D89 -0.15748 -0.00091 -0.00529 0.00709 0.00092 -0.15656 D90 2.70198 -0.00680 -0.05667 -0.04134 -0.09197 2.61000 D91 1.38626 0.00779 0.06499 0.05598 0.11798 1.50424 D92 -2.86217 0.00673 0.05799 0.04729 0.09843 -2.76374 D93 -0.00271 0.00085 0.00661 -0.00114 0.00554 0.00282 D94 2.74601 -0.00912 -0.03956 -0.03445 -0.06304 2.68296 D95 -0.93101 -0.01603 -0.11755 -0.08474 -0.18670 -1.11771 D96 0.64560 -0.00404 -0.01414 -0.01563 -0.03327 0.61233 D97 2.16999 -0.00228 -0.01649 -0.03055 -0.05011 2.11988 D98 -1.22482 0.00082 -0.00942 0.01716 0.00437 -1.22045 D99 -1.37386 -0.00229 -0.00139 -0.00417 -0.00580 -1.37966 D100 0.15053 -0.00053 -0.00375 -0.01908 -0.02265 0.12789 D101 3.03891 0.00257 0.00333 0.02862 0.03184 3.07075 D102 2.06180 0.00343 0.05424 0.05354 0.11029 2.17209 D103 -2.69700 0.00519 0.05188 0.03863 0.09345 -2.60355 D104 0.19138 0.00829 0.05895 0.08634 0.14793 0.33931 D105 0.95928 0.01449 0.10023 0.07770 0.16086 1.12014 D106 -2.53634 0.00820 0.03557 0.01373 0.03773 -2.49861 D107 1.36063 -0.00302 0.02102 0.00439 0.02713 1.38777 D108 -0.08652 0.00278 0.01307 0.02753 0.04044 -0.04609 D109 -3.02976 0.00044 0.00356 -0.00700 -0.00288 -3.03264 Item Value Threshold Converged? Maximum Force 0.062227 0.000450 NO RMS Force 0.010047 0.000300 NO Maximum Displacement 0.322788 0.001800 NO RMS Displacement 0.059488 0.001200 NO Predicted change in Energy=-7.653533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740201 0.395536 1.369331 2 6 0 0.602478 0.505032 1.368217 3 6 0 1.204137 0.211193 0.017793 4 6 0 0.585859 0.822124 -1.191810 5 6 0 -0.846206 0.361895 -1.294563 6 6 0 -1.313845 -0.088853 0.071758 7 1 0 2.304199 0.387888 -0.026168 8 1 0 1.215070 0.638512 2.255333 9 1 0 -1.371512 0.504460 2.250584 10 1 0 0.722315 1.930302 -1.181937 11 1 0 1.153954 0.438140 -2.085616 12 1 0 -1.543210 1.038609 -1.823164 13 1 0 -0.835900 -0.640052 -1.846487 14 1 0 -2.426562 -0.145182 0.092479 15 6 0 1.305850 -2.141199 -1.125136 16 6 0 0.876893 -1.345506 0.028659 17 6 0 -0.638944 -1.545456 0.106584 18 6 0 -0.965843 -2.259528 -1.142241 19 1 0 1.465383 -1.163638 0.978379 20 1 0 -1.200072 -1.517108 1.072386 21 8 0 0.201945 -2.622563 -1.817760 22 8 0 2.402480 -2.456236 -1.559430 23 8 0 -1.979348 -2.737871 -1.608126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347136 0.000000 3 C 2.375097 1.507309 0.000000 4 C 2.915451 2.579644 1.489511 0.000000 5 C 2.666214 3.034727 2.439036 1.507707 0.000000 6 C 1.499132 2.388682 2.536370 2.456697 1.512842 7 H 3.349006 2.203153 1.115029 2.121314 3.396256 8 H 2.160352 1.086306 2.278005 3.508906 4.114261 9 H 1.089507 2.162223 3.421305 3.972693 3.586689 10 H 3.317141 2.923874 2.151009 1.116592 2.221001 11 H 3.940342 3.498223 2.116212 1.126527 2.152259 12 H 3.354160 3.882472 3.409055 2.231235 1.105972 13 H 3.379806 3.703306 2.891697 2.141953 1.143952 14 H 2.183241 3.350428 3.648911 3.414639 2.162992 15 C 4.104109 3.703253 2.617323 3.050265 3.305380 16 C 2.728300 2.300915 1.590761 2.504570 2.763189 17 C 2.317808 2.708754 2.547675 2.965031 2.375744 18 C 3.661731 4.050287 3.486969 3.450626 2.628569 19 H 2.729187 1.918603 1.697391 3.070266 3.582870 20 H 1.989439 2.725024 3.143153 3.713239 3.042749 21 O 4.489333 4.482492 3.521906 3.522084 3.206143 22 O 5.156228 4.536544 3.322475 3.766019 4.308826 23 O 4.496552 5.103025 4.634131 4.407627 3.315250 6 7 8 9 10 6 C 0.000000 7 H 3.650632 0.000000 8 H 3.419426 2.540524 0.000000 9 H 2.258900 4.325279 2.590058 0.000000 10 H 3.129646 2.493432 3.704910 4.266068 0.000000 11 H 3.319942 2.359431 4.346001 5.018467 1.797081 12 H 2.216868 4.295950 4.939871 4.112203 2.517716 13 H 2.052295 3.772326 4.760897 4.287514 3.078374 14 H 1.114335 4.762178 4.307389 2.488490 3.980853 15 C 3.536592 2.932698 4.377512 5.056012 4.113498 16 C 2.525939 2.246077 3.001461 3.662602 3.495763 17 C 1.605739 3.523852 3.581090 3.055412 3.948950 18 C 2.511321 4.352885 4.969762 4.394935 4.517315 19 H 3.114680 2.029768 2.222838 3.528318 3.845982 20 H 1.747602 4.137118 3.446589 2.346120 4.545567 21 O 3.505366 4.085596 5.315179 5.367072 4.626407 22 O 4.698547 3.232583 5.053694 6.125761 4.712449 23 O 3.206587 5.533691 6.044054 5.076595 5.410403 11 12 13 14 15 11 H 0.000000 12 H 2.775633 0.000000 13 H 2.275785 1.821740 0.000000 14 H 4.231366 2.418958 2.556304 0.000000 15 C 2.756553 4.326149 2.713094 4.404266 0.000000 16 C 2.779985 3.869129 2.635811 3.515347 1.465733 17 C 3.457583 3.349480 2.161720 2.270802 2.377870 18 C 3.558217 3.416829 1.770748 2.851086 2.274837 19 H 3.471419 4.663707 3.681021 4.119381 2.325049 20 H 4.397432 3.877324 3.069474 2.084868 3.390905 21 O 3.216516 4.055833 2.237923 4.086010 1.389261 22 O 3.195794 5.277496 3.723980 5.602626 1.220843 23 O 4.486939 3.807658 2.401069 3.132745 3.373695 16 17 18 19 20 16 C 0.000000 17 C 1.530953 0.000000 18 C 2.366880 1.475238 0.000000 19 H 1.131973 2.309546 3.407179 0.000000 20 H 2.330794 1.117337 2.347472 2.690433 0.000000 21 O 2.344290 2.360161 1.397086 3.397519 3.397150 22 O 2.466407 3.585441 3.399756 2.998239 4.559254 23 O 3.574334 2.481687 1.213694 4.586327 3.046748 21 22 23 21 O 0.000000 22 O 2.221881 0.000000 23 O 2.194375 4.391140 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 2.274482 -0.659560 -0.740740 2 6 0 2.267079 0.687477 -0.726185 3 6 0 1.205006 1.248745 0.184287 4 6 0 1.046971 0.667539 1.546590 5 6 0 0.715568 -0.797648 1.417828 6 6 0 1.171860 -1.284362 0.060037 7 1 0 1.244793 2.358815 0.281509 8 1 0 2.844456 1.318612 -1.395786 9 1 0 2.917246 -1.270330 -1.373860 10 1 0 1.943973 0.891790 2.172591 11 1 0 0.177819 1.193282 2.033656 12 1 0 1.010101 -1.444489 2.265190 13 1 0 -0.418711 -0.873216 1.290060 14 1 0 1.217414 -2.397734 0.051662 15 6 0 -1.375273 1.150296 -0.243325 16 6 0 -0.031083 0.798886 -0.710270 17 6 0 -0.040493 -0.727086 -0.833294 18 6 0 -1.319302 -1.123661 -0.213857 19 1 0 0.623529 1.410544 -1.402168 20 1 0 0.580600 -1.273363 -1.584471 21 8 0 -2.088084 0.003943 0.085034 22 8 0 -1.960579 2.213483 -0.111000 23 8 0 -1.905101 -2.177135 -0.072135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2907948 0.9340910 0.7021627 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 480.1507158463 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) = -0.166721528861E-01 A.U. after 13 cycles Convg = 0.3974D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006556364 0.034701918 -0.005209842 2 6 -0.017334441 0.033665273 -0.005652490 3 6 0.010085575 -0.008755984 -0.002812642 4 6 -0.001390163 0.015351125 -0.015785192 5 6 0.000480396 0.013390272 0.001591735 6 6 -0.006656101 -0.005066304 -0.006684345 7 1 0.005021719 0.000013731 0.003027602 8 1 0.005521169 0.007332179 0.001327983 9 1 -0.004597477 0.002800933 0.000593733 10 1 -0.005678333 0.002470940 0.000461025 11 1 -0.000054822 0.002208572 -0.002196190 12 1 0.000858900 0.007355136 0.001045349 13 1 -0.003847642 0.029147008 -0.025722402 14 1 -0.002829008 -0.000161599 0.000861309 15 6 0.019272087 -0.006706948 -0.001618006 16 6 0.006985750 0.036111467 0.023879818 17 6 -0.014645021 0.042619301 0.015663645 18 6 -0.000419654 -0.047850266 0.020551147 19 1 0.007307765 -0.075600708 0.011634244 20 1 0.009859290 -0.071139100 0.013065575 21 8 0.006022213 -0.007862665 -0.014719204 22 8 0.002063506 -0.000774568 -0.003409438 23 8 -0.022582071 -0.003249713 -0.009893415 ------------------------------------------------------------------- Cartesian Forces: Max 0.075600708 RMS 0.019039101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036034968 RMS 0.006936597 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= -8.66D-02 DEPred=-7.65D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0016D+00 Trust test= 1.13D+00 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00936 0.01078 0.01534 0.01970 0.02230 Eigenvalues --- 0.02599 0.02882 0.03139 0.03223 0.03405 Eigenvalues --- 0.03675 0.04001 0.04193 0.04209 0.04612 Eigenvalues --- 0.04896 0.05322 0.05746 0.06390 0.06636 Eigenvalues --- 0.07401 0.07441 0.08049 0.08365 0.08550 Eigenvalues --- 0.09409 0.10377 0.11122 0.11390 0.12136 Eigenvalues --- 0.13386 0.13550 0.15073 0.15522 0.17193 Eigenvalues --- 0.18450 0.20200 0.24870 0.25076 0.25697 Eigenvalues --- 0.26956 0.29056 0.29742 0.30515 0.31002 Eigenvalues --- 0.31209 0.31352 0.32164 0.32933 0.33650 Eigenvalues --- 0.33678 0.33711 0.33885 0.35945 0.37682 Eigenvalues --- 0.40634 0.43390 0.44943 0.51725 0.98800 Eigenvalues --- 1.122761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92495819D-02 EMin= 9.35540704D-03 Quartic linear search produced a step of 1.63697. Iteration 1 RMS(Cart)= 0.07243519 RMS(Int)= 0.05536096 Iteration 2 RMS(Cart)= 0.03334699 RMS(Int)= 0.01875441 Iteration 3 RMS(Cart)= 0.00916622 RMS(Int)= 0.01520152 Iteration 4 RMS(Cart)= 0.00011836 RMS(Int)= 0.01520097 Iteration 5 RMS(Cart)= 0.00000329 RMS(Int)= 0.01520097 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01520097 Iteration 1 RMS(Cart)= 0.00069528 RMS(Int)= 0.00059935 Iteration 2 RMS(Cart)= 0.00030896 RMS(Int)= 0.00066919 Iteration 3 RMS(Cart)= 0.00013823 RMS(Int)= 0.00073985 Iteration 4 RMS(Cart)= 0.00006266 RMS(Int)= 0.00077848 Iteration 5 RMS(Cart)= 0.00002907 RMS(Int)= 0.00079769 Iteration 6 RMS(Cart)= 0.00001398 RMS(Int)= 0.00080708 Iteration 7 RMS(Cart)= 0.00000704 RMS(Int)= 0.00081167 Iteration 8 RMS(Cart)= 0.00000372 RMS(Int)= 0.00081395 Iteration 9 RMS(Cart)= 0.00000206 RMS(Int)= 0.00081510 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00081569 Iteration 11 RMS(Cart)= 0.00000068 RMS(Int)= 0.00081600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54572 0.00164 -0.01188 0.02260 0.03728 2.58300 R2 2.83295 -0.00268 -0.06795 0.02955 -0.05858 2.77437 R3 2.05887 0.00342 -0.01395 0.01826 0.00431 2.06318 R4 3.75950 0.02864 0.54764 0.10454 0.66892 4.42842 R5 2.84840 -0.00306 -0.08439 0.03363 -0.07930 2.76910 R6 2.05282 0.00510 -0.02248 0.02715 0.00467 2.05749 R7 3.62563 0.03314 0.53826 0.11231 0.67111 4.29674 R8 2.81477 0.02678 -0.06596 0.12858 0.06233 2.87710 R9 2.10710 0.00484 0.00022 0.01611 0.01633 2.12343 R10 3.00610 0.00539 0.00000 0.00000 0.00000 3.00610 R11 3.20760 0.02038 0.35038 0.09977 0.45356 3.66116 R12 2.84915 0.00498 0.01039 0.03452 0.05404 2.90319 R13 2.11005 0.00176 -0.01161 0.00919 -0.00242 2.10763 R14 2.12883 0.00096 0.00978 -0.00071 0.00907 2.13790 R15 2.85886 0.01281 -0.00512 0.03030 0.02629 2.88515 R16 2.08998 0.00346 -0.02187 0.02318 0.00131 2.09130 R17 2.16176 0.00743 -0.09969 0.04941 -0.04947 2.11229 R18 2.10579 0.00285 -0.00173 0.01281 0.01108 2.11687 R19 3.03441 0.00935 0.00000 0.00000 0.00000 3.03441 R20 3.30249 0.01961 0.34989 0.08541 0.43524 3.73773 R21 3.34623 0.03603 0.41420 0.08859 0.50828 3.85450 R22 2.76983 0.01940 0.07430 -0.04772 0.02550 2.79533 R23 2.62532 0.01589 0.04093 -0.01884 0.02788 2.65320 R24 2.30706 0.00327 -0.01128 -0.00116 -0.01243 2.29463 R25 2.89308 0.01163 -0.02676 0.03525 -0.03370 2.85938 R26 2.13912 -0.00765 -0.00864 -0.04279 -0.04287 2.09625 R27 2.78780 0.02105 0.01789 0.00630 0.02415 2.81195 R28 2.11146 -0.00465 -0.02464 -0.01725 -0.03398 2.07748 R29 2.64011 0.01988 -0.00670 0.00468 0.00297 2.64308 R30 2.29355 0.02394 0.04546 -0.03853 0.00694 2.30048 A1 1.98989 0.00399 -0.01086 0.02186 -0.01068 1.97921 A2 2.17739 -0.00103 0.06852 -0.02295 0.06543 2.24282 A3 1.88432 -0.00179 -0.09046 -0.00881 -0.10092 1.78340 A4 2.10677 -0.00302 -0.06361 0.00292 -0.06144 2.04534 A5 1.65379 0.00087 0.00090 0.02482 0.04048 1.69428 A6 1.96355 0.00238 -0.01473 0.02635 -0.00140 1.96215 A7 2.17897 -0.00013 0.08091 -0.02471 0.07380 2.25277 A8 1.95816 -0.00331 -0.13467 -0.00533 -0.13653 1.82163 A9 2.12998 -0.00237 -0.07396 0.00223 -0.07928 2.05070 A10 1.58997 0.00172 0.00458 0.02720 0.05062 1.64059 A11 2.07363 -0.00915 -0.13749 -0.03069 -0.18301 1.89063 A12 1.98039 0.00076 -0.05931 0.02666 -0.04643 1.93396 A13 1.67351 0.00280 0.15265 -0.03027 0.12547 1.79898 A14 1.88862 0.00219 -0.00871 0.03497 0.00631 1.89493 A15 1.89814 0.00529 0.09951 -0.00250 0.11668 2.01482 A16 2.59764 -0.00083 0.04799 -0.03212 0.02035 2.61799 A17 1.93724 -0.00131 0.00697 -0.00771 -0.00869 1.92855 A18 1.56962 0.00005 0.03736 -0.00452 0.04248 1.61209 A19 1.90118 -0.00255 -0.00510 -0.01317 -0.03452 1.86666 A20 1.92747 0.00157 0.00314 0.00897 0.01506 1.94252 A21 1.87045 0.00344 -0.03115 0.04805 0.02316 1.89361 A22 2.00383 -0.00065 0.00962 -0.02174 -0.01136 1.99247 A23 1.89744 -0.00111 -0.01455 -0.00400 -0.00937 1.88808 A24 1.85842 -0.00034 0.03574 -0.01283 0.01955 1.87797 A25 1.89970 0.00167 -0.03793 0.04703 -0.00713 1.89257 A26 2.03130 -0.00095 0.03807 -0.02937 0.00877 2.04007 A27 1.86678 -0.00081 0.00166 -0.02097 -0.01086 1.85592 A28 2.00331 -0.00027 0.03117 -0.02774 0.01412 2.01744 A29 1.74931 0.00073 -0.01226 0.01050 -0.00420 1.74511 A30 1.88704 -0.00024 -0.02977 0.02568 -0.00477 1.88227 A31 2.17386 -0.00712 -0.10829 -0.03586 -0.16559 2.00826 A32 1.96312 0.00190 -0.05767 0.03394 -0.03690 1.92621 A33 1.68454 0.00080 0.14764 -0.02765 0.12551 1.81005 A34 1.91827 -0.00031 0.00239 0.01643 0.00100 1.91926 A35 1.73143 0.00618 0.11613 -0.00165 0.13274 1.86417 A36 2.40460 0.00097 0.06335 -0.02030 0.04825 2.45286 A37 1.95351 0.00018 -0.01965 0.00539 -0.02171 1.93179 A38 1.58384 0.00111 0.02237 0.00343 0.03392 1.61776 A39 2.22496 -0.00451 -0.04781 -0.04731 -0.09613 2.12883 A40 1.92624 -0.00144 -0.01294 0.01108 -0.01045 1.91579 A41 2.32265 0.00306 0.01959 -0.00439 0.01941 2.34206 A42 2.03419 -0.00163 -0.00631 -0.00704 -0.00910 2.02509 A43 2.05518 -0.00303 -0.02239 -0.02747 -0.06247 1.99271 A44 1.90905 -0.00103 -0.00311 0.01439 0.00489 1.91394 A45 1.83271 0.00205 -0.00569 0.00115 0.00468 1.83740 A46 2.20870 -0.00622 -0.00834 -0.04253 -0.04785 2.16085 A47 2.08636 0.00004 -0.07720 0.01259 -0.11122 1.97514 A48 1.87190 0.00088 -0.03729 0.03408 -0.01012 1.86178 A49 1.90454 -0.00187 -0.01920 0.00965 -0.02051 1.88404 A50 1.81268 0.00133 0.01202 -0.00326 0.01539 1.82807 A51 2.13877 -0.00010 -0.08711 0.01074 -0.11762 2.02116 A52 2.25585 -0.00446 0.01751 -0.04812 -0.03858 2.21727 A53 1.44821 -0.00106 -0.01287 0.00346 -0.00477 1.44344 A54 1.55481 -0.00012 -0.01897 -0.01680 -0.03588 1.51893 A55 1.84322 -0.00083 -0.03543 -0.01432 -0.05436 1.78886 A56 1.92823 -0.00262 0.01701 -0.01579 -0.00717 1.92106 A57 2.34725 -0.00117 0.00590 -0.00618 -0.00057 2.34669 A58 1.99324 0.00409 -0.00777 0.02629 0.01993 2.01317 A59 1.64726 -0.00971 -0.12400 -0.06129 -0.20929 1.43797 A60 1.60813 -0.00880 -0.12231 -0.06363 -0.20287 1.40526 A61 1.91037 0.00092 -0.00939 0.01355 -0.00023 1.91014 D1 0.07619 -0.00137 -0.02443 0.00261 -0.02265 0.05355 D2 -2.91095 -0.00031 0.04534 -0.02593 0.03119 -2.87976 D3 -1.02574 -0.00087 -0.00602 -0.00910 0.02228 -1.00346 D4 3.07320 -0.00212 -0.08190 0.01766 -0.07594 2.99726 D5 0.08606 -0.00106 -0.01213 -0.01087 -0.02210 0.06396 D6 1.97127 -0.00162 -0.06349 0.00596 -0.03101 1.94026 D7 1.16500 -0.00116 -0.04997 0.00507 -0.07775 1.08725 D8 -1.82214 -0.00010 0.01979 -0.02346 -0.02391 -1.84605 D9 0.06307 -0.00067 -0.03157 -0.00663 -0.03282 0.03025 D10 -0.72353 -0.00807 -0.25974 0.00738 -0.22642 -0.94994 D11 -3.11614 -0.00069 0.01431 -0.02351 -0.01804 -3.13418 D12 1.12496 -0.00196 -0.02333 -0.02669 -0.04551 1.07945 D13 2.55619 -0.00750 -0.21402 -0.00454 -0.19071 2.36548 D14 0.16358 -0.00012 0.06003 -0.03544 0.01767 0.18124 D15 -1.87851 -0.00139 0.02239 -0.03861 -0.00981 -1.88832 D16 -1.00363 -0.00454 -0.20619 -0.01265 -0.18270 -1.18632 D17 3.02936 -0.00315 -0.24922 0.00415 -0.23560 2.79376 D18 0.79972 0.00640 0.25559 -0.02217 0.21312 1.01283 D19 3.04896 0.00137 0.00134 0.02836 0.04078 3.08974 D20 -1.21069 0.00162 0.07373 0.01214 0.08053 -1.13016 D21 -2.49137 0.00558 0.19954 0.00263 0.18064 -2.31074 D22 -0.24213 0.00055 -0.05472 0.05317 0.00829 -0.23383 D23 1.78140 0.00080 0.01767 0.03694 0.04805 1.82945 D24 0.91989 0.00628 0.23842 0.02701 0.22234 1.14223 D25 -3.11734 0.00590 0.28437 0.01172 0.28165 -2.83569 D26 -1.04651 -0.00373 -0.22115 0.03875 -0.15561 -1.20212 D27 1.16929 -0.00530 -0.21029 0.00772 -0.18424 0.98505 D28 -3.09642 -0.00296 -0.18356 0.02413 -0.13865 3.04811 D29 2.94587 0.00134 0.03576 -0.00777 0.03381 2.97968 D30 -1.12151 -0.00023 0.04662 -0.03880 0.00517 -1.11634 D31 0.89596 0.00212 0.07336 -0.02239 0.05076 0.94672 D32 0.83983 -0.00146 -0.02312 -0.01763 -0.03612 0.80371 D33 3.05564 -0.00303 -0.01226 -0.04866 -0.06476 2.99088 D34 -1.21008 -0.00068 0.01447 -0.03225 -0.01917 -1.22925 D35 0.80281 -0.00235 -0.09623 -0.02626 -0.12686 0.67595 D36 3.01861 -0.00392 -0.08536 -0.05729 -0.15550 2.86312 D37 -1.24710 -0.00158 -0.05863 -0.04088 -0.10991 -1.35701 D38 -3.12286 -0.00349 -0.06846 -0.01848 -0.07503 3.08529 D39 1.07139 -0.00326 -0.04218 -0.01225 -0.04282 1.02857 D40 1.01119 0.00353 -0.00916 0.03079 0.01639 1.02757 D41 -1.07775 0.00376 0.01712 0.03702 0.04860 -1.02915 D42 -1.06461 -0.00169 -0.06170 -0.00595 -0.06621 -1.13082 D43 3.12963 -0.00146 -0.03542 0.00028 -0.03399 3.09564 D44 0.37772 -0.00135 -0.02877 -0.00733 -0.04375 0.33397 D45 2.67428 -0.00098 0.01340 -0.02794 -0.02241 2.65187 D46 -1.49801 -0.00253 0.00102 -0.02986 -0.03118 -1.52919 D47 -1.79376 -0.00092 -0.03591 0.00720 -0.02893 -1.82269 D48 0.50281 -0.00055 0.00626 -0.01341 -0.00759 0.49522 D49 2.61370 -0.00210 -0.00612 -0.01534 -0.01635 2.59734 D50 2.41045 0.00073 -0.07723 0.04048 -0.03986 2.37059 D51 -1.57617 0.00110 -0.03507 0.01987 -0.01852 -1.59469 D52 0.53472 -0.00045 -0.04744 0.01794 -0.02728 0.50744 D53 0.44284 0.00631 0.28131 -0.01112 0.24138 0.68422 D54 2.85137 -0.00003 -0.00162 0.02609 0.02070 2.87207 D55 -1.38186 0.00310 0.03177 0.03745 0.06781 -1.31405 D56 -1.42792 0.00237 0.09284 0.03633 0.13434 -1.29358 D57 -1.86860 0.00632 0.23546 0.01081 0.22302 -1.64558 D58 0.53993 -0.00002 -0.04747 0.04802 0.00234 0.54227 D59 2.58989 0.00312 -0.01409 0.05938 0.04945 2.63933 D60 2.54383 0.00239 0.04698 0.05826 0.11597 2.65980 D61 2.39778 0.00629 0.26447 -0.01408 0.22525 2.62303 D62 -1.47688 -0.00005 -0.01846 0.02313 0.00457 -1.47231 D63 0.57307 0.00308 0.01492 0.03448 0.05168 0.62475 D64 0.52702 0.00235 0.07599 0.03337 0.11821 0.64522 D65 1.76204 0.00172 -0.04793 0.01720 -0.03479 1.72725 D66 -0.21826 -0.00014 -0.00169 -0.03176 -0.02183 -0.24009 D67 -2.32098 -0.00010 -0.01869 -0.01594 -0.03377 -2.35476 D68 -1.12317 0.00508 0.04202 0.02925 0.05809 -1.06508 D69 -3.07636 0.00399 0.05656 0.01146 0.05479 -3.02157 D70 1.08714 -0.00052 -0.01662 -0.01665 -0.02375 1.06339 D71 -0.86604 -0.00161 -0.00208 -0.03444 -0.02705 -0.89309 D72 3.11030 0.00246 0.03889 0.00327 0.04210 -3.13079 D73 1.15711 0.00136 0.05343 -0.01452 0.03880 1.19591 D74 -0.28435 0.00104 0.02358 0.01941 0.04105 -0.24330 D75 -2.21756 0.00359 0.00323 0.03326 0.04262 -2.17493 D76 2.05998 -0.00055 0.02185 0.01246 0.03569 2.09567 D77 -1.98918 0.00154 0.06112 -0.02703 0.04114 -1.94805 D78 0.13936 -0.00013 0.03773 -0.02510 0.01264 0.15199 D79 2.69667 -0.00646 -0.15978 -0.06584 -0.23468 2.46199 D80 1.16910 0.00210 0.04141 0.00056 0.05000 1.21909 D81 -2.98555 0.00042 0.01802 0.00248 0.02150 -2.96405 D82 -0.42824 -0.00591 -0.17949 -0.03825 -0.22582 -0.65406 D83 -0.06271 -0.00101 -0.06412 0.00134 -0.06086 -0.12357 D84 3.06526 -0.00141 -0.04752 -0.02119 -0.06762 2.99764 D85 0.04925 -0.00062 0.00041 -0.01127 -0.01318 0.03608 D86 2.06446 -0.00174 -0.03159 0.01248 -0.03358 2.03087 D87 -1.45216 -0.01035 -0.18365 -0.09492 -0.26956 -1.72172 D88 -2.17176 0.00238 0.03351 0.01282 0.05665 -2.11511 D89 -0.15656 0.00125 0.00150 0.03656 0.03624 -0.12032 D90 2.61000 -0.00736 -0.15056 -0.07083 -0.19973 2.41027 D91 1.50424 0.01078 0.19313 0.07216 0.25363 1.75787 D92 -2.76374 0.00965 0.16112 0.09591 0.23323 -2.53052 D93 0.00282 0.00105 0.00906 -0.01149 -0.00275 0.00007 D94 2.68296 -0.00292 -0.10320 0.01235 -0.04776 2.63520 D95 -1.11771 -0.00992 -0.30562 -0.04066 -0.27608 -1.39379 D96 0.61233 -0.00123 -0.05446 0.01672 -0.04891 0.56342 D97 2.11988 -0.00138 -0.08203 0.00227 -0.08827 2.03161 D98 -1.22045 0.00114 0.00716 0.03432 0.03216 -1.18829 D99 -1.37966 -0.00209 -0.00950 -0.02467 -0.03603 -1.41569 D100 0.12789 -0.00224 -0.03707 -0.03913 -0.07538 0.05250 D101 3.07075 0.00028 0.05212 -0.00707 0.04505 3.11580 D102 2.17209 0.00586 0.18054 0.07387 0.25754 2.42962 D103 -2.60355 0.00571 0.15297 0.05941 0.21818 -2.38537 D104 0.33931 0.00823 0.24216 0.09147 0.33861 0.67792 D105 1.12014 0.00924 0.26333 0.05623 0.25142 1.37156 D106 -2.49861 -0.00001 0.06176 -0.06489 -0.03994 -2.53854 D107 1.38777 0.00134 0.04442 0.02132 0.07001 1.45778 D108 -0.04609 0.00235 0.06620 0.02292 0.08806 0.04197 D109 -3.03264 0.00086 -0.00472 0.00083 -0.00516 -3.03780 Item Value Threshold Converged? Maximum Force 0.033070 0.000450 NO RMS Force 0.006885 0.000300 NO Maximum Displacement 0.615450 0.001800 NO RMS Displacement 0.108255 0.001200 NO Predicted change in Energy=-8.936248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764453 0.512150 1.258415 2 6 0 0.596214 0.642076 1.254168 3 6 0 1.202530 0.132279 0.021398 4 6 0 0.599692 0.886298 -1.155904 5 6 0 -0.868091 0.446051 -1.265565 6 6 0 -1.288989 -0.167646 0.067550 7 1 0 2.313443 0.301109 0.023493 8 1 0 1.264243 0.892879 2.076522 9 1 0 -1.461466 0.687756 2.080205 10 1 0 0.739005 1.987395 -1.045920 11 1 0 1.135614 0.566244 -2.099438 12 1 0 -1.577847 1.174551 -1.701734 13 1 0 -0.875117 -0.467107 -1.910167 14 1 0 -2.405646 -0.239620 0.119920 15 6 0 1.322487 -2.178790 -1.114563 16 6 0 0.875439 -1.423527 0.076167 17 6 0 -0.622673 -1.626916 0.137944 18 6 0 -0.959366 -2.345909 -1.120581 19 1 0 1.366090 -1.489320 1.068869 20 1 0 -1.039636 -1.811948 1.138187 21 8 0 0.206565 -2.622605 -1.841885 22 8 0 2.407673 -2.497106 -1.556699 23 8 0 -1.986793 -2.787795 -1.601316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366863 0.000000 3 C 2.354472 1.465344 0.000000 4 C 2.798181 2.422417 1.522497 0.000000 5 C 2.526972 2.920903 2.458088 1.536303 0.000000 6 C 1.468135 2.370170 2.509931 2.484906 1.526754 7 H 3.323104 2.140022 1.123671 2.161104 3.435817 8 H 2.220329 1.088775 2.192226 3.300038 3.989493 9 H 1.091789 2.217763 3.412347 3.841899 3.406566 10 H 3.121969 2.668460 2.189858 1.115312 2.237575 11 H 3.858544 3.397554 2.165813 1.131328 2.173620 12 H 3.140520 3.707753 3.433076 2.263337 1.106666 13 H 3.318298 3.661710 2.899452 2.139083 1.117774 14 H 2.134208 3.327923 3.628629 3.453617 2.180319 15 C 4.150603 3.754417 2.577953 3.149430 3.422167 16 C 2.798893 2.394236 1.590762 2.632362 2.887120 17 C 2.418917 2.807128 2.537660 3.079686 2.515405 18 C 3.723723 4.121567 3.481282 3.588742 2.797212 19 H 2.929338 2.273739 1.937403 3.343731 3.766538 20 H 2.343419 2.951557 3.170890 3.902663 3.302425 21 O 4.514580 4.516139 3.471766 3.596876 3.302072 22 O 5.200277 4.586591 3.294909 3.857052 4.413339 23 O 4.534514 5.156523 4.618638 4.515224 3.438311 6 7 8 9 10 6 C 0.000000 7 H 3.633070 0.000000 8 H 3.417554 2.380323 0.000000 9 H 2.193682 4.316190 2.733419 0.000000 10 H 3.161768 2.542845 3.350146 4.037795 0.000000 11 H 3.333637 2.442215 4.190689 4.922297 1.812973 12 H 2.239487 4.345279 4.736247 3.814915 2.541380 13 H 2.042629 3.807376 4.724416 4.195304 3.062171 14 H 1.120198 4.750946 4.310328 2.365210 4.025867 15 C 3.501700 2.902941 4.429624 5.116056 4.207406 16 C 2.502411 2.246108 3.085179 3.732936 3.593339 17 C 1.605740 3.514422 3.697013 3.135866 4.039671 18 C 2.503026 4.361983 5.065141 4.438497 4.654843 19 H 3.130320 2.279457 2.588554 3.709114 4.117416 20 H 1.977920 4.117122 3.674836 2.704414 4.729576 21 O 3.451007 4.057915 5.369472 5.396630 4.708413 22 O 4.661532 3.214949 5.098993 6.191983 4.812078 23 O 3.183901 5.538354 6.135396 5.090090 5.526380 11 12 13 14 15 11 H 0.000000 12 H 2.809106 0.000000 13 H 2.268629 1.797864 0.000000 14 H 4.256229 2.450215 2.552552 0.000000 15 C 2.922347 4.472316 2.896948 4.379875 0.000000 16 C 2.959753 3.991185 2.815085 3.488419 1.479227 17 C 3.592688 3.484967 2.367201 2.259182 2.378443 18 C 3.718567 3.621312 2.039716 2.840250 2.287973 19 H 3.783732 4.841406 3.865563 4.085124 2.290119 20 H 4.568339 4.156200 3.335884 2.318419 3.284674 21 O 3.331400 4.197876 2.412648 4.043630 1.404012 22 O 3.361073 5.420929 3.875892 5.574525 1.214264 23 O 4.609461 3.984659 2.591680 3.103431 3.399875 16 17 18 19 20 16 C 0.000000 17 C 1.513117 0.000000 18 C 2.376868 1.488018 0.000000 19 H 1.109290 2.200166 3.306838 0.000000 20 H 2.224021 1.099354 2.322410 2.428252 0.000000 21 O 2.358835 2.366170 1.398655 3.331864 3.330317 22 O 2.483257 3.579392 3.398531 2.999023 4.428972 23 O 3.587136 2.496696 1.217364 4.478587 3.058474 21 22 23 21 O 0.000000 22 O 2.223051 0.000000 23 O 2.212686 4.404296 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 2.279064 -0.682664 -0.706581 2 6 0 2.290018 0.683904 -0.680382 3 6 0 1.161338 1.237579 0.072451 4 6 0 1.214468 0.685085 1.490169 5 6 0 0.888640 -0.813524 1.399407 6 6 0 1.109342 -1.269251 -0.040934 7 1 0 1.226200 2.358262 0.122431 8 1 0 2.891580 1.376752 -1.266484 9 1 0 2.913612 -1.356511 -1.285616 10 1 0 2.192360 0.910976 1.976605 11 1 0 0.404698 1.185975 2.101140 12 1 0 1.321867 -1.468027 2.179567 13 1 0 -0.224266 -0.897593 1.460962 14 1 0 1.155589 -2.387608 -0.085445 15 6 0 -1.401611 1.166517 -0.196028 16 6 0 -0.099406 0.790423 -0.788419 17 6 0 -0.132031 -0.718395 -0.897644 18 6 0 -1.384122 -1.121382 -0.201895 19 1 0 0.338104 1.283215 -1.680756 20 1 0 0.273185 -1.139655 -1.828729 21 8 0 -2.083795 0.012924 0.222422 22 8 0 -1.982255 2.219550 -0.027472 23 8 0 -1.939841 -2.184416 0.005733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2907882 0.9118035 0.6877678 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 477.3769342034 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) = -0.104321857452 A.U. after 13 cycles Convg = 0.7578D-08 -V/T = 0.9978 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 0.033082041 0.012588609 0.018822248 2 6 -0.039915625 0.005310054 0.027205096 3 6 0.024631795 -0.003520724 -0.026685071 4 6 -0.009961803 -0.015717222 -0.017580108 5 6 0.016753083 -0.007080106 0.008284598 6 6 -0.020930339 -0.006795357 -0.017756472 7 1 0.000370962 -0.005853750 -0.002175509 8 1 -0.003811002 0.009830815 0.004428581 9 1 0.003046163 0.007727853 0.002842331 10 1 -0.003293952 -0.000816296 0.002280301 11 1 -0.002155634 0.004070081 0.003537814 12 1 0.002161420 0.007081925 0.005472218 13 1 -0.002398405 0.008182756 -0.023215961 14 1 -0.000234946 -0.004575549 -0.002494577 15 6 -0.002624469 -0.006461777 -0.000965627 16 6 0.014284138 0.049361755 0.011216736 17 6 -0.025667387 0.058909876 -0.000394610 18 6 -0.000074667 -0.029986638 0.010249484 19 1 0.009038062 -0.038470766 0.005006931 20 1 0.000258798 -0.038809418 0.006188005 21 8 0.005182911 -0.003561366 -0.004569155 22 8 0.010198854 -0.001764395 -0.005985132 23 8 -0.007939999 0.000349642 -0.003712124 ------------------------------------------------------------------- Cartesian Forces: Max 0.058909876 RMS 0.016826735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030750565 RMS 0.005430843 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= -8.76D-02 DEPred=-8.94D-02 R= 9.81D-01 SS= 1.41D+00 RLast= 1.86D+00 DXNew= 4.0363D+00 5.5905D+00 Trust test= 9.81D-01 RLast= 1.86D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00929 0.01095 0.01564 0.02026 0.02181 Eigenvalues --- 0.02664 0.02833 0.03139 0.03219 0.03505 Eigenvalues --- 0.03732 0.03868 0.04202 0.04590 0.04857 Eigenvalues --- 0.05007 0.05228 0.05759 0.06598 0.06942 Eigenvalues --- 0.07172 0.07185 0.07732 0.08253 0.08892 Eigenvalues --- 0.09110 0.09685 0.10571 0.11345 0.12226 Eigenvalues --- 0.12939 0.13160 0.14838 0.15475 0.17445 Eigenvalues --- 0.18000 0.20704 0.25032 0.25570 0.26433 Eigenvalues --- 0.27376 0.28935 0.29281 0.30193 0.30988 Eigenvalues --- 0.31222 0.31304 0.32387 0.33002 0.33650 Eigenvalues --- 0.33676 0.33711 0.33880 0.35386 0.37275 Eigenvalues --- 0.40781 0.42773 0.45157 0.52172 0.98922 Eigenvalues --- 1.111221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86501481D-02 EMin= 9.29294674D-03 Quartic linear search produced a step of 0.26743. Iteration 1 RMS(Cart)= 0.03237813 RMS(Int)= 0.00791159 Iteration 2 RMS(Cart)= 0.00623810 RMS(Int)= 0.00316457 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00316443 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00316443 Iteration 1 RMS(Cart)= 0.00016033 RMS(Int)= 0.00016833 Iteration 2 RMS(Cart)= 0.00007560 RMS(Int)= 0.00018784 Iteration 3 RMS(Cart)= 0.00003731 RMS(Int)= 0.00020976 Iteration 4 RMS(Cart)= 0.00001935 RMS(Int)= 0.00022329 Iteration 5 RMS(Cart)= 0.00001048 RMS(Int)= 0.00023093 Iteration 6 RMS(Cart)= 0.00000585 RMS(Int)= 0.00023516 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00023750 Iteration 8 RMS(Cart)= 0.00000192 RMS(Int)= 0.00023881 Iteration 9 RMS(Cart)= 0.00000111 RMS(Int)= 0.00023954 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00023995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58300 -0.01919 0.00997 -0.06208 -0.04758 2.53541 R2 2.77437 0.02348 -0.01566 0.06377 0.04387 2.81825 R3 2.06318 0.00144 0.00115 0.00086 0.00202 2.06520 R4 4.42842 0.01237 0.17889 0.09730 0.28012 4.70854 R5 2.76910 0.03075 -0.02121 0.08306 0.05652 2.82562 R6 2.05749 0.00327 0.00125 0.00486 0.00611 2.06359 R7 4.29674 0.01550 0.17947 0.10545 0.28826 4.58501 R8 2.87710 0.00651 0.01667 -0.00115 0.01567 2.89277 R9 2.12343 -0.00052 0.00437 -0.00547 -0.00110 2.12233 R10 3.00610 -0.01520 0.00000 0.00000 0.00000 3.00610 R11 3.66116 0.00541 0.12129 0.08201 0.20210 3.86326 R12 2.90319 -0.00778 0.01445 -0.03770 -0.02111 2.88208 R13 2.10763 -0.00099 -0.00065 -0.00709 -0.00774 2.09989 R14 2.13790 -0.00512 0.00243 -0.01932 -0.01690 2.12100 R15 2.88515 0.00655 0.00703 -0.00328 0.00392 2.88906 R16 2.09130 0.00112 0.00035 -0.00157 -0.00122 2.09008 R17 2.11229 0.00821 -0.01323 0.03115 0.01988 2.13216 R18 2.11687 0.00041 0.00296 -0.00061 0.00235 2.11922 R19 3.03441 -0.01061 0.00000 0.00000 0.00000 3.03441 R20 3.73773 0.00464 0.11640 0.08050 0.19733 3.93506 R21 3.85450 0.00831 0.13593 0.10196 0.24044 4.09495 R22 2.79533 0.01332 0.00682 0.02700 0.03331 2.82864 R23 2.65320 0.00614 0.00746 -0.00248 0.00402 2.65722 R24 2.29463 0.01176 -0.00332 0.01086 0.00753 2.30216 R25 2.85938 0.01614 -0.00901 0.05478 0.03969 2.89907 R26 2.09625 0.00600 -0.01146 0.01101 0.00279 2.09905 R27 2.81195 0.01262 0.00646 0.01980 0.02616 2.83811 R28 2.07748 0.00723 -0.00909 0.01540 0.00806 2.08553 R29 2.64308 0.01071 0.00079 0.01210 0.01286 2.65593 R30 2.30048 0.00804 0.00185 0.00257 0.00442 2.30491 A1 1.97921 0.00266 -0.00286 0.01279 0.00592 1.98513 A2 2.24282 -0.00536 0.01750 -0.02848 -0.00811 2.23470 A3 1.78340 0.00508 -0.02699 0.01326 -0.01533 1.76807 A4 2.04534 0.00324 -0.01643 0.02261 0.00650 2.05184 A5 1.69428 0.00211 0.01083 0.03217 0.04724 1.74151 A6 1.96215 0.00042 -0.00038 0.01349 0.01109 1.97324 A7 2.25277 -0.00474 0.01974 -0.03061 -0.00832 2.24445 A8 1.82163 0.00442 -0.03651 0.01493 -0.02098 1.80065 A9 2.05070 0.00488 -0.02120 0.02560 0.00282 2.05352 A10 1.64059 0.00359 0.01354 0.03876 0.05644 1.69703 A11 1.89063 0.00028 -0.04894 0.01570 -0.03477 1.85586 A12 1.93396 0.00319 -0.01242 0.03552 0.02136 1.95532 A13 1.79898 -0.00356 0.03356 -0.02486 0.00820 1.80718 A14 1.89493 0.00242 0.00169 0.01111 0.01018 1.90511 A15 2.01482 -0.00145 0.03120 -0.02814 0.00662 2.02144 A16 2.61799 -0.00042 0.00544 -0.03747 -0.03303 2.58496 A17 1.92855 -0.00089 -0.00232 -0.00725 -0.01121 1.91734 A18 1.61209 -0.00223 0.01136 -0.00245 0.01067 1.62277 A19 1.86666 0.00371 -0.00923 0.02149 0.00977 1.87643 A20 1.94252 -0.00383 0.00403 -0.03211 -0.02785 1.91468 A21 1.89361 0.00281 0.00619 0.01319 0.01970 1.91331 A22 1.99247 -0.00269 -0.00304 -0.02399 -0.02745 1.96502 A23 1.88808 -0.00040 -0.00251 0.01684 0.01560 1.90367 A24 1.87797 0.00073 0.00523 0.00740 0.01249 1.89046 A25 1.89257 0.00146 -0.00191 0.01709 0.01200 1.90456 A26 2.04007 -0.00137 0.00234 -0.02913 -0.02724 2.01282 A27 1.85592 -0.00185 -0.00291 -0.00089 -0.00229 1.85362 A28 2.01744 -0.00228 0.00378 -0.03017 -0.02475 1.99269 A29 1.74511 0.00562 -0.00112 0.04414 0.04224 1.78735 A30 1.88227 -0.00056 -0.00128 0.01279 0.01148 1.89375 A31 2.00826 0.00063 -0.04428 0.01219 -0.03426 1.97401 A32 1.92621 0.00214 -0.00987 0.02660 0.01500 1.94121 A33 1.81005 -0.00382 0.03357 -0.02275 0.01103 1.82109 A34 1.91926 0.00025 0.00027 0.00528 0.00287 1.92214 A35 1.86417 -0.00080 0.03550 -0.02302 0.01549 1.87966 A36 2.45286 0.00063 0.01290 -0.03301 -0.02211 2.43075 A37 1.93179 0.00136 -0.00581 -0.00221 -0.00976 1.92203 A38 1.61776 -0.00160 0.00907 -0.00219 0.00980 1.62756 A39 2.12883 -0.00846 -0.02571 -0.05272 -0.07723 2.05160 A40 1.91579 -0.00020 -0.00279 0.00959 0.00548 1.92127 A41 2.34206 0.00107 0.00519 -0.00230 0.00354 2.34560 A42 2.02509 -0.00091 -0.00243 -0.00731 -0.00908 2.01602 A43 1.99271 -0.00171 -0.01671 0.00919 -0.01021 1.98250 A44 1.91394 -0.00016 0.00131 -0.00269 -0.00264 1.91130 A45 1.83740 -0.00043 0.00125 -0.01037 -0.00750 1.82990 A46 2.16085 -0.00553 -0.01280 -0.04001 -0.05635 2.10450 A47 1.97514 0.00064 -0.02974 0.00959 -0.03144 1.94370 A48 1.86178 0.00077 -0.00271 0.00525 0.00117 1.86296 A49 1.88404 0.00215 -0.00548 0.03539 0.02865 1.91268 A50 1.82807 -0.00112 0.00411 -0.00634 -0.00292 1.82515 A51 2.02116 0.00253 -0.03145 0.01056 -0.03443 1.98672 A52 2.21727 -0.00731 -0.01032 -0.06306 -0.08126 2.13601 A53 1.44344 0.00006 -0.00128 -0.01580 -0.01738 1.42606 A54 1.51893 -0.00356 -0.00960 -0.01029 -0.01851 1.50041 A55 1.78886 0.00110 -0.01454 -0.00553 -0.02162 1.76724 A56 1.92106 -0.00071 -0.00192 0.00572 0.00286 1.92392 A57 2.34669 -0.00151 -0.00015 -0.00503 -0.00612 2.34057 A58 2.01317 0.00234 0.00533 0.00171 0.00552 2.01869 A59 1.43797 -0.00554 -0.05597 -0.03984 -0.09936 1.33861 A60 1.40526 -0.00537 -0.05425 -0.04206 -0.09891 1.30635 A61 1.91014 0.00284 -0.00006 0.00500 0.00392 1.91406 D1 0.05355 -0.00086 -0.00606 -0.00171 -0.00814 0.04540 D2 -2.87976 -0.00483 0.00834 -0.05535 -0.04466 -2.92442 D3 -1.00346 0.00179 0.00596 -0.00359 0.00977 -0.99369 D4 2.99726 0.00298 -0.02031 0.04436 0.02153 3.01879 D5 0.06396 -0.00099 -0.00591 -0.00928 -0.01499 0.04897 D6 1.94026 0.00562 -0.00829 0.04248 0.03944 1.97970 D7 1.08725 -0.00188 -0.02079 0.00242 -0.02510 1.06215 D8 -1.84605 -0.00585 -0.00640 -0.05121 -0.06163 -1.90768 D9 0.03025 0.00077 -0.00878 0.00054 -0.00719 0.02305 D10 -0.94994 0.00363 -0.06055 0.04216 -0.01293 -0.96287 D11 -3.13418 0.00100 -0.00482 0.00331 -0.00240 -3.13658 D12 1.07945 0.00051 -0.01217 0.00576 -0.00457 1.07487 D13 2.36548 0.00131 -0.05100 0.00783 -0.03747 2.32801 D14 0.18124 -0.00131 0.00472 -0.03102 -0.02695 0.15429 D15 -1.88832 -0.00181 -0.00262 -0.02856 -0.02912 -1.91744 D16 -1.18632 0.00047 -0.04886 0.00172 -0.04388 -1.23020 D17 2.79376 0.00360 -0.06301 0.01490 -0.04863 2.74513 D18 1.01283 -0.00515 0.05699 -0.04551 0.00825 1.02109 D19 3.08974 -0.00014 0.01090 -0.00131 0.01130 3.10104 D20 -1.13016 -0.00167 0.02154 -0.00699 0.01305 -1.11711 D21 -2.31074 -0.00288 0.04831 -0.00584 0.03883 -2.27190 D22 -0.23383 0.00213 0.00222 0.03836 0.04189 -0.19195 D23 1.82945 0.00060 0.01285 0.03268 0.04364 1.87309 D24 1.14223 -0.00012 0.05946 -0.00154 0.05237 1.19460 D25 -2.83569 -0.00235 0.07532 -0.01398 0.05959 -2.77610 D26 -1.20212 0.00560 -0.04161 0.04804 0.01087 -1.19125 D27 0.98505 0.00231 -0.04927 0.01199 -0.03413 0.95092 D28 3.04811 0.00269 -0.03708 0.01035 -0.02338 3.02472 D29 2.97968 0.00019 0.00904 -0.01036 -0.00024 2.97944 D30 -1.11634 -0.00310 0.00138 -0.04641 -0.04523 -1.16158 D31 0.94672 -0.00272 0.01357 -0.04805 -0.03449 0.91223 D32 0.80371 0.00048 -0.00966 0.01104 0.00147 0.80518 D33 2.99088 -0.00281 -0.01732 -0.02501 -0.04353 2.94735 D34 -1.22925 -0.00243 -0.00513 -0.02665 -0.03279 -1.26203 D35 0.67595 0.00098 -0.03393 0.04269 0.00881 0.68476 D36 2.86312 -0.00231 -0.04158 0.00664 -0.03619 2.82693 D37 -1.35701 -0.00193 -0.02939 0.00500 -0.02544 -1.38245 D38 3.08529 -0.00107 -0.02007 -0.01218 -0.02939 3.05591 D39 1.02857 0.00068 -0.01145 -0.00304 -0.01170 1.01688 D40 1.02757 0.00168 0.00438 -0.00043 0.00427 1.03185 D41 -1.02915 0.00344 0.01300 0.00871 0.02196 -1.00718 D42 -1.13082 0.00026 -0.01771 0.01212 -0.00527 -1.13609 D43 3.09564 0.00202 -0.00909 0.02127 0.01242 3.10807 D44 0.33397 -0.00145 -0.01170 -0.00453 -0.01715 0.31682 D45 2.65187 -0.00457 -0.00599 -0.05819 -0.06508 2.58679 D46 -1.52919 -0.00758 -0.00834 -0.06095 -0.06914 -1.59833 D47 -1.82269 0.00250 -0.00774 0.03661 0.02869 -1.79399 D48 0.49522 -0.00062 -0.00203 -0.01705 -0.01924 0.47598 D49 2.59734 -0.00364 -0.00437 -0.01981 -0.02330 2.57404 D50 2.37059 0.00356 -0.01066 0.03059 0.01964 2.39023 D51 -1.59469 0.00044 -0.00495 -0.02307 -0.02829 -1.62298 D52 0.50744 -0.00257 -0.00730 -0.02583 -0.03235 0.47509 D53 0.68422 -0.00193 0.06455 -0.03120 0.02752 0.71174 D54 2.87207 0.00166 0.00554 0.01857 0.02373 2.89580 D55 -1.31405 0.00295 0.01813 0.00516 0.02291 -1.29114 D56 -1.29358 -0.00032 0.03593 -0.01549 0.02189 -1.27169 D57 -1.64558 0.00070 0.05964 0.02153 0.07643 -1.56915 D58 0.54227 0.00429 0.00062 0.07131 0.07264 0.61491 D59 2.63933 0.00559 0.01322 0.05790 0.07183 2.71116 D60 2.65980 0.00232 0.03102 0.03725 0.07080 2.73061 D61 2.62303 -0.00112 0.06024 -0.00800 0.04792 2.67095 D62 -1.47231 0.00247 0.00122 0.04178 0.04413 -1.42818 D63 0.62475 0.00377 0.01382 0.02837 0.04332 0.66807 D64 0.64522 0.00050 0.03161 0.00772 0.04229 0.68752 D65 1.72725 0.00201 -0.00930 -0.00017 -0.00902 1.71824 D66 -0.24009 -0.00119 -0.00584 -0.03577 -0.03849 -0.27858 D67 -2.35476 -0.00112 -0.00903 -0.02829 -0.03652 -2.39127 D68 -1.06508 0.00061 0.01554 0.00344 0.01656 -1.04852 D69 -3.02157 0.00055 0.01465 -0.00787 0.00603 -3.01554 D70 1.06339 -0.00099 -0.00635 -0.00509 -0.00980 1.05360 D71 -0.89309 -0.00105 -0.00723 -0.01639 -0.02032 -0.91341 D72 -3.13079 -0.00041 0.01126 -0.01392 -0.00248 -3.13327 D73 1.19591 -0.00047 0.01038 -0.02523 -0.01301 1.18290 D74 -0.24330 0.00256 0.01098 0.03109 0.04110 -0.20220 D75 -2.17493 0.00273 0.01140 0.02204 0.03300 -2.14194 D76 2.09567 0.00107 0.00954 0.02282 0.03181 2.12748 D77 -1.94805 -0.00087 0.01100 -0.01672 -0.00447 -1.95252 D78 0.15199 -0.00235 0.00338 -0.02177 -0.01848 0.13351 D79 2.46199 -0.00728 -0.06276 -0.05807 -0.12115 2.34084 D80 1.21909 0.00122 0.01337 -0.01588 -0.00136 1.21773 D81 -2.96405 -0.00026 0.00575 -0.02094 -0.01537 -2.97942 D82 -0.65406 -0.00519 -0.06039 -0.05724 -0.11804 -0.77209 D83 -0.12357 0.00048 -0.01628 0.00222 -0.01351 -0.13708 D84 2.99764 -0.00115 -0.01808 0.00158 -0.01581 2.98182 D85 0.03608 -0.00156 -0.00352 -0.00460 -0.00895 0.02713 D86 2.03087 0.00069 -0.00898 0.03466 0.02258 2.05345 D87 -1.72172 -0.00945 -0.07209 -0.06170 -0.13368 -1.85540 D88 -2.11511 0.00084 0.01515 -0.00784 0.00916 -2.10595 D89 -0.12032 0.00309 0.00969 0.03142 0.04069 -0.07963 D90 2.41027 -0.00705 -0.05341 -0.06494 -0.11557 2.29471 D91 1.75787 0.00844 0.06783 0.04959 0.11594 1.87381 D92 -2.53052 0.01068 0.06237 0.08885 0.14746 -2.38305 D93 0.00007 0.00055 -0.00073 -0.00751 -0.00879 -0.00872 D94 2.63520 0.00915 -0.01277 0.05313 0.04801 2.68322 D95 -1.39379 0.00316 -0.07383 0.00397 -0.05215 -1.44594 D96 0.56342 0.00219 -0.01308 0.00624 -0.01013 0.55329 D97 2.03161 -0.00151 -0.02361 -0.01181 -0.03735 1.99426 D98 -1.18829 0.00067 0.00860 0.02964 0.03696 -1.15133 D99 -1.41569 0.00092 -0.00963 -0.01186 -0.02252 -1.43821 D100 0.05250 -0.00278 -0.02016 -0.02992 -0.04974 0.00276 D101 3.11580 -0.00060 0.01205 0.01153 0.02457 3.14036 D102 2.42962 0.00748 0.06887 0.06017 0.12474 2.55436 D103 -2.38537 0.00378 0.05835 0.04212 0.09752 -2.28785 D104 0.67792 0.00596 0.09055 0.08357 0.17183 0.84975 D105 1.37156 -0.00237 0.06724 0.01010 0.06055 1.43211 D106 -2.53854 -0.01131 -0.01068 -0.07851 -0.09087 -2.62941 D107 1.45778 0.00029 0.01872 -0.00409 0.01434 1.47211 D108 0.04197 0.00149 0.02355 0.01734 0.04042 0.08238 D109 -3.03780 -0.00006 -0.00138 -0.01501 -0.01823 -3.05603 Item Value Threshold Converged? Maximum Force 0.029095 0.000450 NO RMS Force 0.005162 0.000300 NO Maximum Displacement 0.233392 0.001800 NO RMS Displacement 0.037228 0.001200 NO Predicted change in Energy=-2.277408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759311 0.549262 1.254457 2 6 0 0.576077 0.679048 1.251348 3 6 0 1.215177 0.127780 0.017074 4 6 0 0.598748 0.885059 -1.161850 5 6 0 -0.864225 0.465886 -1.262031 6 6 0 -1.295725 -0.166675 0.061216 7 1 0 2.327523 0.282712 0.013476 8 1 0 1.232561 0.986413 2.068070 9 1 0 -1.455223 0.767553 2.068329 10 1 0 0.719768 1.979022 -1.008879 11 1 0 1.127440 0.600924 -2.110272 12 1 0 -1.554527 1.243692 -1.638574 13 1 0 -0.892540 -0.411547 -1.970799 14 1 0 -2.413471 -0.246767 0.104356 15 6 0 1.332123 -2.190659 -1.117817 16 6 0 0.886445 -1.426939 0.089937 17 6 0 -0.633617 -1.627275 0.142839 18 6 0 -0.956986 -2.397180 -1.105466 19 1 0 1.353830 -1.612826 1.080292 20 1 0 -1.009572 -1.926968 1.136224 21 8 0 0.215103 -2.647294 -1.839608 22 8 0 2.416569 -2.508009 -1.573224 23 8 0 -1.987248 -2.834715 -1.590033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341684 0.000000 3 C 2.367988 1.495252 0.000000 4 C 2.792064 2.422081 1.530790 0.000000 5 C 2.520053 2.904648 2.464617 1.525133 0.000000 6 C 1.491352 2.373880 2.528494 2.488185 1.528826 7 H 3.337608 2.181048 1.123089 2.175517 3.442052 8 H 2.195591 1.092007 2.223541 3.293079 3.969512 9 H 1.092855 2.191226 3.427535 3.829708 3.395818 10 H 3.058526 2.611361 2.173731 1.111216 2.205153 11 H 3.857966 3.407432 2.181093 1.122387 2.168980 12 H 3.079648 3.634549 3.414336 2.234385 1.106022 13 H 3.367964 3.705194 2.947030 2.135305 1.128292 14 H 2.166250 3.333185 3.648971 3.458000 2.185189 15 C 4.184369 3.797336 2.583953 3.162249 3.449924 16 C 2.823117 2.424950 1.590762 2.644820 2.911262 17 C 2.447204 2.830420 2.552269 3.087517 2.531435 18 C 3.780189 4.167497 3.514799 3.632709 2.868844 19 H 3.028254 2.426282 2.044349 3.440461 3.837614 20 H 2.491651 3.052680 3.228621 3.971817 3.390944 21 O 4.554195 4.555092 3.485463 3.617189 3.345211 22 O 5.237261 4.639283 3.304508 3.871255 4.438975 23 O 4.588055 5.195249 4.649161 4.550542 3.501819 6 7 8 9 10 6 C 0.000000 7 H 3.651323 0.000000 8 H 3.427726 2.432178 0.000000 9 H 2.219622 4.332050 2.696680 0.000000 10 H 3.132305 2.550991 3.273506 3.958214 0.000000 11 H 3.343097 2.460034 4.197403 4.915142 1.810640 12 H 2.223825 4.327016 4.644703 3.738677 2.471770 13 H 2.086050 3.845536 4.773134 4.245167 3.039679 14 H 1.121441 4.771334 4.320932 2.409206 4.001327 15 C 3.520258 2.896240 4.500397 5.164479 4.215814 16 C 2.520111 2.237288 3.139597 3.770045 3.582701 17 C 1.605740 3.526066 3.744396 3.180841 4.020384 18 C 2.539890 4.384273 5.129731 4.509629 4.687427 19 H 3.185908 2.383115 2.783245 3.812243 4.203337 20 H 2.082344 4.156856 3.792530 2.885804 4.780046 21 O 3.471197 4.059701 5.432218 5.451894 4.727325 22 O 4.683414 3.211490 5.183809 6.243476 4.830224 23 O 3.212984 5.559392 6.192730 5.161685 5.553174 11 12 13 14 15 11 H 0.000000 12 H 2.797963 0.000000 13 H 2.263817 1.813399 0.000000 14 H 4.261596 2.448888 2.578109 0.000000 15 C 2.969815 4.516492 2.973540 4.393392 0.000000 16 C 3.001870 4.009783 2.905587 3.504634 1.496852 17 C 3.625287 3.501994 2.452040 2.252812 2.402247 18 C 3.787227 3.727895 2.166954 2.865187 2.298439 19 H 3.889941 4.900047 3.974720 4.124455 2.272893 20 H 4.636463 4.248477 3.458870 2.420487 3.260946 21 O 3.384751 4.279226 2.498529 4.055974 1.406141 22 O 3.408187 5.463436 3.937438 5.590776 1.218249 23 O 4.666427 4.101586 2.686096 3.122514 3.414091 16 17 18 19 20 16 C 0.000000 17 C 1.534120 0.000000 18 C 2.401790 1.501861 0.000000 19 H 1.110768 2.197493 3.276068 0.000000 20 H 2.222528 1.103617 2.291078 2.384845 0.000000 21 O 2.379729 2.385553 1.405458 3.300400 3.297616 22 O 2.505214 3.608906 3.407632 2.995315 4.406491 23 O 3.614173 2.508599 1.219706 4.448196 3.035182 21 22 23 21 O 0.000000 22 O 2.221894 0.000000 23 O 2.224357 4.415951 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 2.304115 -0.678770 -0.704268 2 6 0 2.315333 0.662807 -0.691599 3 6 0 1.157164 1.251181 0.048833 4 6 0 1.232719 0.699489 1.474753 5 6 0 0.930876 -0.793876 1.405621 6 6 0 1.113115 -1.275578 -0.033845 7 1 0 1.205816 2.372648 0.084540 8 1 0 2.953991 1.344111 -1.257656 9 1 0 2.964330 -1.352549 -1.256057 10 1 0 2.234135 0.912978 1.906483 11 1 0 0.458669 1.200884 2.114443 12 1 0 1.446975 -1.416318 2.160267 13 1 0 -0.182438 -0.897421 1.556798 14 1 0 1.149107 -2.396029 -0.064254 15 6 0 -1.414439 1.169686 -0.189965 16 6 0 -0.103477 0.792003 -0.805837 17 6 0 -0.135298 -0.739493 -0.889696 18 6 0 -1.416439 -1.128670 -0.209399 19 1 0 0.219777 1.243337 -1.767924 20 1 0 0.154340 -1.138104 -1.877213 21 8 0 -2.097014 0.016988 0.237366 22 8 0 -2.000710 2.222708 -0.012309 23 8 0 -1.965615 -2.192973 0.021567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849760 0.8942616 0.6768783 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 475.2346668500 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) = -0.131038644160 A.U. after 13 cycles Convg = 0.1957D-08 -V/T = 0.9972 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 -0.001460462 -0.002376484 0.004799187 2 6 0.002046839 -0.003255663 0.010277452 3 6 0.011319808 -0.006231587 -0.007115313 4 6 -0.004038030 -0.016464313 -0.006081134 5 6 0.010126783 -0.016350712 0.003799640 6 6 -0.010416268 -0.012379469 -0.004966308 7 1 -0.002101217 -0.004164648 -0.000138743 8 1 -0.003149835 0.007631205 0.000984674 9 1 0.001642903 0.006115970 0.000868950 10 1 -0.000740709 0.003467060 0.000927203 11 1 0.000331711 0.001977177 0.000657521 12 1 0.000313285 0.005760599 0.003409829 13 1 -0.004090910 0.009588048 -0.012591621 14 1 0.002220991 -0.003151152 -0.000951553 15 6 -0.004727402 -0.003670213 0.002270279 16 6 0.003986012 0.042274038 -0.000098270 17 6 -0.014014724 0.050811746 -0.006692251 18 6 0.004011776 -0.012580550 0.006748481 19 1 0.007098063 -0.023869997 -0.000257642 20 1 -0.000471266 -0.023971867 0.000737823 21 8 -0.000079043 -0.001753062 0.004406688 22 8 0.001738484 0.001710588 -0.001147180 23 8 0.000453211 0.000883285 0.000152288 ------------------------------------------------------------------- Cartesian Forces: Max 0.050811746 RMS 0.010737170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016826219 RMS 0.003306439 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= -2.67D-02 DEPred=-2.28D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 8.00D-01 DXNew= 5.0454D+00 2.4011D+00 Trust test= 1.17D+00 RLast= 8.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00922 0.01086 0.01555 0.01624 0.02293 Eigenvalues --- 0.02676 0.02829 0.03078 0.03320 0.03500 Eigenvalues --- 0.03707 0.03982 0.04266 0.04617 0.04875 Eigenvalues --- 0.05088 0.05224 0.05710 0.06462 0.06903 Eigenvalues --- 0.07021 0.07222 0.07620 0.08182 0.08518 Eigenvalues --- 0.08987 0.09379 0.10491 0.10897 0.11801 Eigenvalues --- 0.12863 0.13209 0.14738 0.15572 0.17503 Eigenvalues --- 0.18071 0.20690 0.25037 0.25773 0.26856 Eigenvalues --- 0.27480 0.28689 0.29128 0.30685 0.31060 Eigenvalues --- 0.31224 0.31384 0.32420 0.33078 0.33577 Eigenvalues --- 0.33656 0.33714 0.33925 0.35023 0.37482 Eigenvalues --- 0.40551 0.43830 0.48405 0.52217 0.98867 Eigenvalues --- 1.115411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41051682D-02 EMin= 9.21832262D-03 Quartic linear search produced a step of 1.13242. Iteration 1 RMS(Cart)= 0.04294366 RMS(Int)= 0.02047764 Iteration 2 RMS(Cart)= 0.01574653 RMS(Int)= 0.00423616 Iteration 3 RMS(Cart)= 0.00011949 RMS(Int)= 0.00423349 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00423349 Iteration 1 RMS(Cart)= 0.00011908 RMS(Int)= 0.00014892 Iteration 2 RMS(Cart)= 0.00006436 RMS(Int)= 0.00016622 Iteration 3 RMS(Cart)= 0.00003562 RMS(Int)= 0.00018756 Iteration 4 RMS(Cart)= 0.00002000 RMS(Int)= 0.00020178 Iteration 5 RMS(Cart)= 0.00001131 RMS(Int)= 0.00021027 Iteration 6 RMS(Cart)= 0.00000641 RMS(Int)= 0.00021516 Iteration 7 RMS(Cart)= 0.00000364 RMS(Int)= 0.00021794 Iteration 8 RMS(Cart)= 0.00000207 RMS(Int)= 0.00021952 Iteration 9 RMS(Cart)= 0.00000118 RMS(Int)= 0.00022040 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00022091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53541 0.00459 -0.05388 0.07357 0.01852 2.55394 R2 2.81825 0.00722 0.04968 -0.02109 0.02592 2.84416 R3 2.06520 0.00082 0.00228 0.00043 0.00272 2.06791 R4 4.70854 0.00317 0.31721 0.06697 0.38500 5.09354 R5 2.82562 0.00930 0.06400 -0.02720 0.03398 2.85959 R6 2.06359 0.00099 0.00692 -0.00329 0.00362 2.06722 R7 4.58501 0.00394 0.32644 0.06435 0.39046 4.97547 R8 2.89277 0.00055 0.01775 -0.01956 -0.00196 2.89082 R9 2.12233 -0.00266 -0.00124 -0.01277 -0.01402 2.10831 R10 3.00610 -0.01683 0.00000 0.00000 0.00000 3.00610 R11 3.86326 -0.00033 0.22886 0.05471 0.28023 4.14349 R12 2.88208 -0.00143 -0.02390 0.02123 -0.00019 2.88189 R13 2.09989 0.00346 -0.00876 0.02285 0.01408 2.11398 R14 2.12100 -0.00090 -0.01913 0.00864 -0.01050 2.11051 R15 2.88906 0.00257 0.00443 -0.00557 0.00027 2.88933 R16 2.09008 0.00269 -0.00138 0.01202 0.01064 2.10072 R17 2.13216 -0.00165 0.02251 -0.01783 0.00893 2.14110 R18 2.11922 -0.00203 0.00266 -0.01194 -0.00928 2.10994 R19 3.03441 -0.01519 0.00000 0.00000 0.00000 3.03441 R20 3.93506 -0.00062 0.22346 0.06120 0.28636 4.22142 R21 4.09495 0.00073 0.27228 0.04093 0.31648 4.41143 R22 2.82864 -0.00134 0.03772 -0.02594 0.00999 2.83863 R23 2.65722 -0.00123 0.00456 -0.01165 -0.01353 2.64369 R24 2.30216 0.00153 0.00853 -0.00809 0.00043 2.30259 R25 2.89907 0.00836 0.04495 -0.01728 0.03204 2.93111 R26 2.09905 0.00618 0.00316 0.00711 0.01567 2.11472 R27 2.83811 0.00005 0.02962 -0.02986 0.00061 2.83871 R28 2.08553 0.00624 0.00912 0.00367 0.01610 2.10163 R29 2.65593 -0.00184 0.01456 -0.03085 -0.01885 2.63709 R30 2.30491 -0.00076 0.00501 -0.00408 0.00093 2.30584 A1 1.98513 0.00073 0.00670 0.01272 0.01878 2.00391 A2 2.23470 -0.00276 -0.00919 -0.00857 -0.01996 2.21474 A3 1.76807 0.00229 -0.01736 -0.00486 -0.02683 1.74124 A4 2.05184 0.00231 0.00737 0.00047 0.00835 2.06019 A5 1.74151 0.00159 0.05349 0.03049 0.09069 1.83220 A6 1.97324 -0.00139 0.01255 -0.00253 0.01050 1.98373 A7 2.24445 -0.00206 -0.00942 -0.00012 -0.01177 2.23268 A8 1.80065 0.00125 -0.02375 -0.00499 -0.03048 1.77017 A9 2.05352 0.00377 0.00319 0.00959 0.01042 2.06394 A10 1.69703 0.00272 0.06391 0.03907 0.10688 1.80391 A11 1.85586 0.00088 -0.03937 0.00958 -0.02717 1.82869 A12 1.95532 0.00051 0.02419 0.00232 0.02621 1.98153 A13 1.80718 -0.00168 0.00928 -0.01144 -0.00461 1.80257 A14 1.90511 0.00210 0.01153 0.02014 0.03179 1.93691 A15 2.02144 -0.00297 0.00750 -0.03103 -0.02299 1.99845 A16 2.58496 -0.00118 -0.03740 -0.03621 -0.07865 2.50631 A17 1.91734 0.00099 -0.01269 0.00887 -0.00507 1.91227 A18 1.62277 -0.00190 0.01209 -0.00726 0.00684 1.62961 A19 1.87643 0.00356 0.01106 0.02393 0.03514 1.91157 A20 1.91468 -0.00318 -0.03153 -0.00776 -0.03938 1.87530 A21 1.91331 0.00151 0.02231 0.00361 0.02356 1.93687 A22 1.96502 -0.00118 -0.03109 -0.01505 -0.04666 1.91836 A23 1.90367 -0.00101 0.01766 0.00683 0.02233 1.92600 A24 1.89046 0.00038 0.01414 -0.01098 0.00454 1.89500 A25 1.90456 0.00023 0.01358 0.00226 0.01361 1.91818 A26 2.01282 0.00005 -0.03085 -0.01805 -0.05174 1.96109 A27 1.85362 -0.00165 -0.00260 0.01941 0.01833 1.87196 A28 1.99269 -0.00188 -0.02803 -0.02093 -0.04890 1.94379 A29 1.78735 0.00515 0.04783 0.02469 0.06862 1.85596 A30 1.89375 -0.00134 0.01299 0.00099 0.01470 1.90844 A31 1.97401 0.00060 -0.03879 0.00153 -0.03374 1.94027 A32 1.94121 0.00042 0.01699 0.00801 0.02520 1.96641 A33 1.82109 -0.00212 0.01249 -0.01695 -0.00669 1.81440 A34 1.92214 0.00074 0.00326 0.01821 0.02116 1.94329 A35 1.87966 -0.00178 0.01754 -0.02450 -0.00740 1.87226 A36 2.43075 -0.00025 -0.02504 -0.03593 -0.06904 2.36170 A37 1.92203 0.00200 -0.01105 0.01098 -0.00143 1.92060 A38 1.62756 -0.00149 0.01109 -0.00211 0.01499 1.64255 A39 2.05160 -0.00776 -0.08746 -0.03913 -0.12267 1.92892 A40 1.92127 0.00137 0.00620 0.00717 0.01345 1.93471 A41 2.34560 -0.00150 0.00401 -0.01063 -0.00669 2.33891 A42 2.01602 0.00008 -0.01028 0.00361 -0.00666 2.00936 A43 1.98250 -0.00065 -0.01156 0.00450 -0.00809 1.97441 A44 1.91130 0.00190 -0.00299 0.01408 0.00963 1.92093 A45 1.82990 -0.00175 -0.00850 -0.00673 -0.01432 1.81558 A46 2.10450 -0.00658 -0.06381 -0.05901 -0.13352 1.97098 A47 1.94370 0.00204 -0.03560 0.02407 -0.02411 1.91959 A48 1.86296 0.00195 0.00133 0.02004 0.02051 1.88347 A49 1.91268 0.00150 0.03244 0.00736 0.04120 1.95388 A50 1.82515 -0.00122 -0.00330 0.00343 -0.00626 1.81889 A51 1.98672 0.00269 -0.03899 0.01213 -0.04987 1.93685 A52 2.13601 -0.00845 -0.09202 -0.06736 -0.17387 1.96214 A53 1.42606 0.00086 -0.01968 0.00284 -0.02021 1.40585 A54 1.50041 -0.00214 -0.02097 0.03368 0.01698 1.51739 A55 1.76724 0.00080 -0.02449 0.00759 -0.01919 1.74805 A56 1.92392 0.00048 0.00324 0.00577 0.01129 1.93521 A57 2.34057 -0.00098 -0.00693 -0.00336 -0.01091 2.32966 A58 2.01869 0.00050 0.00625 -0.00256 -0.00078 2.01791 A59 1.33861 -0.00698 -0.11252 -0.04931 -0.16110 1.17752 A60 1.30635 -0.00707 -0.11201 -0.05251 -0.16431 1.14204 A61 1.91406 0.00136 0.00444 -0.00464 -0.00020 1.91386 D1 0.04540 -0.00031 -0.00922 0.00195 -0.00814 0.03726 D2 -2.92442 -0.00292 -0.05058 -0.04831 -0.09677 -3.02119 D3 -0.99369 0.00091 0.01106 0.00136 0.01701 -0.97668 D4 3.01879 0.00202 0.02438 0.03587 0.05725 3.07604 D5 0.04897 -0.00058 -0.01697 -0.01439 -0.03138 0.01759 D6 1.97970 0.00325 0.04467 0.03528 0.08240 2.06210 D7 1.06215 -0.00082 -0.02843 0.00294 -0.03165 1.03050 D8 -1.90768 -0.00343 -0.06979 -0.04731 -0.12028 -2.02796 D9 0.02305 0.00040 -0.00815 0.00235 -0.00650 0.01656 D10 -0.96287 0.00196 -0.01464 0.02051 0.00810 -0.95477 D11 -3.13658 0.00020 -0.00272 -0.01116 -0.01346 3.13314 D12 1.07487 -0.00115 -0.00518 -0.01834 -0.02061 1.05426 D13 2.32801 0.00040 -0.04243 -0.00849 -0.04805 2.27996 D14 0.15429 -0.00136 -0.03052 -0.04016 -0.06962 0.08468 D15 -1.91744 -0.00271 -0.03297 -0.04734 -0.07676 -1.99420 D16 -1.23020 0.00097 -0.04969 0.00470 -0.05263 -1.28283 D17 2.74513 0.00238 -0.05507 0.00314 -0.05878 2.68635 D18 1.02109 -0.00300 0.00934 -0.02612 -0.01708 1.00400 D19 3.10104 0.00039 0.01280 0.00568 0.01907 3.12011 D20 -1.11711 0.00082 0.01478 0.01058 0.02329 -1.09382 D21 -2.27190 -0.00126 0.04398 0.01729 0.05987 -2.21203 D22 -0.19195 0.00213 0.04743 0.04909 0.09603 -0.09592 D23 1.87309 0.00256 0.04941 0.05400 0.10025 1.97333 D24 1.19460 -0.00136 0.05931 -0.02090 0.04059 1.23519 D25 -2.77610 -0.00196 0.06748 -0.00602 0.06375 -2.71235 D26 -1.19125 0.00183 0.01231 0.01962 0.03271 -1.15854 D27 0.95092 0.00069 -0.03865 0.01157 -0.02628 0.92464 D28 3.02472 0.00015 -0.02648 -0.00435 -0.03081 2.99391 D29 2.97944 -0.00045 -0.00027 0.00018 -0.00004 2.97940 D30 -1.16158 -0.00158 -0.05122 -0.00786 -0.05903 -1.22061 D31 0.91223 -0.00212 -0.03906 -0.02378 -0.06356 0.84867 D32 0.80518 -0.00127 0.00166 -0.00494 -0.00173 0.80345 D33 2.94735 -0.00241 -0.04929 -0.01299 -0.06072 2.88663 D34 -1.26203 -0.00295 -0.03713 -0.02891 -0.06525 -1.32728 D35 0.68476 0.00170 0.00998 0.03842 0.04727 0.73203 D36 2.82693 0.00056 -0.04098 0.03037 -0.01172 2.81521 D37 -1.38245 0.00002 -0.02881 0.01445 -0.01625 -1.39870 D38 3.05591 -0.00023 -0.03328 0.00315 -0.02827 3.02764 D39 1.01688 0.00109 -0.01325 -0.00061 -0.01173 1.00514 D40 1.03185 0.00129 0.00484 0.01458 0.01831 1.05016 D41 -1.00718 0.00261 0.02487 0.01083 0.03485 -0.97233 D42 -1.13609 -0.00009 -0.00596 0.00381 -0.00267 -1.13876 D43 3.10807 0.00123 0.01407 0.00005 0.01386 3.12193 D44 0.31682 -0.00086 -0.01942 -0.00403 -0.02443 0.29240 D45 2.58679 -0.00323 -0.07370 -0.04653 -0.11950 2.46729 D46 -1.59833 -0.00608 -0.07829 -0.04242 -0.11986 -1.71819 D47 -1.79399 0.00144 0.03249 -0.00120 0.02992 -1.76408 D48 0.47598 -0.00093 -0.02179 -0.04371 -0.06516 0.41082 D49 2.57404 -0.00378 -0.02639 -0.03959 -0.06552 2.50853 D50 2.39023 0.00241 0.02224 0.01764 0.03938 2.42962 D51 -1.62298 0.00004 -0.03204 -0.02487 -0.05569 -1.67868 D52 0.47509 -0.00281 -0.03663 -0.02076 -0.05605 0.41903 D53 0.71174 -0.00012 0.03116 -0.01392 0.01542 0.72716 D54 2.89580 0.00145 0.02687 0.01199 0.03943 2.93523 D55 -1.29114 0.00323 0.02595 0.02099 0.04548 -1.24566 D56 -1.27169 -0.00051 0.02479 -0.00396 0.02336 -1.24832 D57 -1.56915 0.00119 0.08655 0.02667 0.11147 -1.45768 D58 0.61491 0.00276 0.08226 0.05258 0.13548 0.75039 D59 2.71116 0.00454 0.08134 0.06158 0.14153 2.85268 D60 2.73061 0.00081 0.08018 0.03663 0.11941 2.85002 D61 2.67095 0.00051 0.05427 0.02024 0.07693 2.74788 D62 -1.42818 0.00208 0.04998 0.04615 0.10094 -1.32724 D63 0.66807 0.00386 0.04905 0.05515 0.10699 0.77505 D64 0.68752 0.00012 0.04789 0.03020 0.08487 0.77239 D65 1.71824 0.00030 -0.01021 -0.03890 -0.04333 1.67491 D66 -0.27858 -0.00149 -0.04359 -0.05900 -0.09816 -0.37675 D67 -2.39127 -0.00141 -0.04135 -0.04831 -0.08610 -2.47737 D68 -1.04852 0.00015 0.01875 0.01275 0.03036 -1.01817 D69 -3.01554 -0.00013 0.00683 -0.00499 0.00574 -3.00979 D70 1.05360 -0.00112 -0.01109 -0.00616 -0.01512 1.03848 D71 -0.91341 -0.00140 -0.02301 -0.02390 -0.03973 -0.95315 D72 -3.13327 -0.00014 -0.00281 0.00740 0.00520 -3.12807 D73 1.18290 -0.00042 -0.01473 -0.01033 -0.01941 1.16349 D74 -0.20220 0.00186 0.04654 0.04091 0.08299 -0.11921 D75 -2.14194 0.00109 0.03737 0.04159 0.07215 -2.06979 D76 2.12748 0.00097 0.03602 0.03778 0.07030 2.19778 D77 -1.95252 -0.00293 -0.00507 -0.04348 -0.04776 -2.00028 D78 0.13351 -0.00211 -0.02093 -0.02816 -0.04961 0.08391 D79 2.34084 -0.00593 -0.13719 -0.04616 -0.17617 2.16467 D80 1.21773 -0.00071 -0.00154 -0.05062 -0.05301 1.16472 D81 -2.97942 0.00012 -0.01741 -0.03530 -0.05485 -3.03428 D82 -0.77209 -0.00371 -0.13367 -0.05330 -0.18142 -0.95352 D83 -0.13708 0.00073 -0.01530 0.03639 0.02297 -0.11411 D84 2.98182 -0.00106 -0.01791 0.04176 0.02706 3.00888 D85 0.02713 -0.00040 -0.01013 0.00001 -0.01136 0.01577 D86 2.05345 0.00158 0.02557 0.01868 0.04191 2.09537 D87 -1.85540 -0.00890 -0.15138 -0.06067 -0.21653 -2.07193 D88 -2.10595 0.00038 0.01038 -0.00896 0.00152 -2.10443 D89 -0.07963 0.00235 0.04608 0.00972 0.05479 -0.02484 D90 2.29471 -0.00813 -0.13087 -0.06963 -0.20365 2.09106 D91 1.87381 0.00873 0.13129 0.05506 0.18949 2.06330 D92 -2.38305 0.01071 0.16699 0.07373 0.24276 -2.14029 D93 -0.00872 0.00023 -0.00996 -0.00562 -0.01568 -0.02439 D94 2.68322 0.00498 0.05437 0.01123 0.05963 2.74284 D95 -1.44594 -0.00122 -0.05906 -0.02591 -0.07488 -1.52081 D96 0.55329 0.00251 -0.01147 0.00305 -0.01234 0.54095 D97 1.99426 0.00043 -0.04230 0.03953 -0.00422 1.99004 D98 -1.15133 0.00055 0.04186 -0.01030 0.03287 -1.11846 D99 -1.43821 0.00023 -0.02551 -0.02502 -0.05192 -1.49013 D100 0.00276 -0.00185 -0.05633 0.01146 -0.04380 -0.04104 D101 3.14036 -0.00173 0.02782 -0.03836 -0.00671 3.13365 D102 2.55436 0.00515 0.14126 0.01399 0.13972 2.69408 D103 -2.28785 0.00307 0.11043 0.05047 0.14783 -2.14002 D104 0.84975 0.00319 0.19459 0.00064 0.18492 1.03467 D105 1.43211 0.00124 0.06857 0.03141 0.08583 1.51794 D106 -2.62941 -0.00641 -0.10291 -0.01937 -0.10647 -2.73588 D107 1.47211 0.00064 0.01624 -0.01497 -0.00242 1.46969 D108 0.08238 0.00062 0.04577 -0.03028 0.01417 0.09656 D109 -3.05603 0.00052 -0.02064 0.00943 -0.01564 -3.07167 Item Value Threshold Converged? Maximum Force 0.007846 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.349456 0.001800 NO RMS Displacement 0.054308 0.001200 NO Predicted change in Energy=-1.673317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770169 0.580044 1.238451 2 6 0 0.574811 0.712392 1.243671 3 6 0 1.246871 0.132084 0.018335 4 6 0 0.605758 0.864312 -1.161903 5 6 0 -0.866882 0.480526 -1.260694 6 6 0 -1.327775 -0.156817 0.050454 7 1 0 2.354971 0.261783 0.014545 8 1 0 1.207972 1.111990 2.041228 9 1 0 -1.461765 0.868253 2.036014 10 1 0 0.701279 1.961829 -0.967604 11 1 0 1.134471 0.624578 -2.116003 12 1 0 -1.510736 1.342492 -1.540410 13 1 0 -0.951971 -0.324377 -2.053553 14 1 0 -2.439568 -0.252926 0.086781 15 6 0 1.328395 -2.190639 -1.105161 16 6 0 0.892036 -1.416136 0.105690 17 6 0 -0.646715 -1.608190 0.140332 18 6 0 -0.941674 -2.442961 -1.073219 19 1 0 1.346540 -1.797750 1.054424 20 1 0 -0.964874 -2.103841 1.083706 21 8 0 0.222887 -2.691854 -1.800702 22 8 0 2.412816 -2.480453 -1.579216 23 8 0 -1.967758 -2.903842 -1.546101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351486 0.000000 3 C 2.399543 1.513232 0.000000 4 C 2.781310 2.410565 1.529754 0.000000 5 C 2.502995 2.898980 2.495052 1.525031 0.000000 6 C 1.505067 2.408137 2.591003 2.500212 1.528966 7 H 3.371311 2.209699 1.115671 2.192446 3.471948 8 H 2.200105 1.093924 2.248072 3.268647 3.950501 9 H 1.094292 2.190831 3.456831 3.808062 3.372314 10 H 2.990179 2.542995 2.148887 1.118669 2.176991 11 H 3.857719 3.407101 2.193304 1.116833 2.181219 12 H 2.975203 3.535200 3.391043 2.202606 1.111654 13 H 3.418818 3.778576 3.055484 2.152798 1.133020 14 H 2.192504 3.369973 3.707122 3.475837 2.197040 15 C 4.192036 3.809526 2.581458 3.139768 3.461005 16 C 2.833868 2.434392 1.590762 2.624727 2.925428 17 C 2.451423 2.845098 2.574705 3.062315 2.524695 18 C 3.809434 4.198090 3.551348 3.652460 2.930447 19 H 3.188766 2.632906 2.192640 3.542236 3.930592 20 H 2.695384 3.213626 3.320571 4.039750 3.490669 21 O 4.574705 4.580497 3.511704 3.633314 3.397529 22 O 5.238061 4.641251 3.276727 3.824534 4.430042 23 O 4.617944 5.227297 4.690218 4.579254 3.570340 6 7 8 9 10 6 C 0.000000 7 H 3.706634 0.000000 8 H 3.464544 2.479093 0.000000 9 H 2.238564 4.361378 2.680846 0.000000 10 H 3.105183 2.566997 3.167338 3.859584 0.000000 11 H 3.371463 2.482031 4.186352 4.902964 1.815135 12 H 2.193685 4.304592 4.502515 3.608061 2.367424 13 H 2.143863 3.944171 4.847240 4.290316 3.023121 14 H 1.116531 4.822629 4.357455 2.452070 3.985196 15 C 3.539366 2.884783 4.563071 5.196997 4.201807 16 C 2.552742 2.227981 3.199616 3.805911 3.549507 17 C 1.605741 3.538749 3.801664 3.223458 3.973619 18 C 2.576464 4.400766 5.192151 4.571866 4.702406 19 H 3.294325 2.517927 3.075642 3.994705 4.317336 20 H 2.233878 4.214339 3.997460 3.160243 4.849084 21 O 3.501106 4.069997 5.495457 5.498436 4.751808 22 O 4.695437 3.172267 5.240697 6.268660 4.799718 23 O 3.241097 5.580572 6.251488 5.226497 5.579710 11 12 13 14 15 11 H 0.000000 12 H 2.800684 0.000000 13 H 2.292958 1.831390 0.000000 14 H 4.289059 2.460861 2.607504 0.000000 15 C 2.997474 4.553364 3.095553 4.401477 0.000000 16 C 3.026418 4.011607 3.042143 3.528881 1.502139 17 C 3.639907 3.503991 2.560174 2.248095 2.406565 18 C 3.848060 3.856392 2.334428 2.895780 2.284271 19 H 3.995529 4.975773 4.136847 4.202075 2.195107 20 H 4.699963 4.365910 3.606806 2.567971 3.171396 21 O 3.453856 4.398767 2.655028 4.074265 1.398979 22 O 3.400518 5.478201 4.024358 5.593126 1.218479 23 O 4.732690 4.270861 2.818327 3.149010 3.401133 16 17 18 19 20 16 C 0.000000 17 C 1.551077 0.000000 18 C 2.409707 1.502182 0.000000 19 H 1.119061 2.201037 3.190468 0.000000 20 H 2.208521 1.112137 2.183545 2.331777 0.000000 21 O 2.389466 2.387080 1.395486 3.195898 3.174326 22 O 2.506881 3.616410 3.392645 2.922171 4.317613 23 O 3.622168 2.503583 1.220196 4.355542 2.926032 21 22 23 21 O 0.000000 22 O 2.211230 0.000000 23 O 2.215555 4.401112 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 2.302726 -0.714719 -0.704455 2 6 0 2.328432 0.636422 -0.720987 3 6 0 1.167509 1.274874 0.010115 4 6 0 1.249819 0.719694 1.433191 5 6 0 0.968985 -0.779115 1.412612 6 6 0 1.108785 -1.315366 -0.012390 7 1 0 1.202441 2.389992 0.013797 8 1 0 3.030471 1.289114 -1.248057 9 1 0 2.998385 -1.391273 -1.210230 10 1 0 2.287204 0.907874 1.807142 11 1 0 0.528404 1.240808 2.107963 12 1 0 1.615374 -1.340302 2.121855 13 1 0 -0.117259 -0.921520 1.701626 14 1 0 1.119400 -2.431748 -0.027237 15 6 0 -1.404698 1.170756 -0.181810 16 6 0 -0.099558 0.784325 -0.817186 17 6 0 -0.143621 -0.765697 -0.853666 18 6 0 -1.452586 -1.112909 -0.203586 19 1 0 0.016868 1.188137 -1.854335 20 1 0 -0.075918 -1.141379 -1.898236 21 8 0 -2.111179 0.037032 0.233758 22 8 0 -1.965940 2.233169 0.020622 23 8 0 -2.017897 -2.167613 0.034954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851502 0.8858795 0.6699638 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 473.9417127083 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) = -0.148792483084 A.U. after 13 cycles Convg = 0.4119D-08 -V/T = 0.9969 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 0.008059259 -0.004211705 -0.002416484 2 6 -0.005641661 -0.007670122 -0.000277513 3 6 -0.009966345 -0.018986900 0.011319798 4 6 -0.002331847 -0.007886215 -0.000893093 5 6 0.006198055 -0.013134403 0.000404462 6 6 0.012820595 -0.024421085 0.007062940 7 1 -0.000380666 -0.001380641 0.000576981 8 1 -0.003654652 0.003451974 -0.000750486 9 1 0.001992025 0.003367423 -0.000515135 10 1 0.001159820 0.001895865 -0.002180795 11 1 0.000714078 -0.000301843 -0.000505537 12 1 -0.000061107 0.001956201 0.000421067 13 1 -0.004003797 0.008360947 -0.001572069 14 1 0.001341798 -0.001486867 -0.000061144 15 6 0.000296794 0.001092053 0.000570159 16 6 -0.001274441 0.031663009 -0.003655541 17 6 -0.005104429 0.035938315 -0.001796409 18 6 -0.004611001 0.002101728 -0.001136700 19 1 0.003296232 -0.002708123 -0.003440468 20 1 -0.003283318 -0.001836566 0.000147681 21 8 0.001321799 -0.005722093 -0.000939274 22 8 0.003873206 0.001080714 -0.000921285 23 8 -0.000760394 -0.001161664 0.000558846 ------------------------------------------------------------------- Cartesian Forces: Max 0.035938315 RMS 0.008052334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018898035 RMS 0.002906731 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= -1.78D-02 DEPred=-1.67D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 1.19D+00 DXNew= 5.0454D+00 3.5731D+00 Trust test= 1.06D+00 RLast= 1.19D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00914 0.01038 0.01415 0.01762 0.02437 Eigenvalues --- 0.02679 0.02849 0.03069 0.03440 0.03586 Eigenvalues --- 0.03753 0.04079 0.04351 0.04511 0.04873 Eigenvalues --- 0.05135 0.05304 0.05572 0.06201 0.06804 Eigenvalues --- 0.07219 0.07436 0.07543 0.08036 0.08201 Eigenvalues --- 0.08948 0.09416 0.10574 0.10951 0.11568 Eigenvalues --- 0.12840 0.13302 0.14585 0.15741 0.17595 Eigenvalues --- 0.18241 0.20936 0.25051 0.25942 0.26840 Eigenvalues --- 0.27449 0.28050 0.28991 0.30695 0.31068 Eigenvalues --- 0.31213 0.31413 0.32309 0.33150 0.33630 Eigenvalues --- 0.33655 0.33714 0.33934 0.35433 0.38323 Eigenvalues --- 0.41035 0.44481 0.48582 0.52210 0.98853 Eigenvalues --- 1.115901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26251016D-03 EMin= 9.14387033D-03 Quartic linear search produced a step of 0.16489. Iteration 1 RMS(Cart)= 0.02442075 RMS(Int)= 0.00104835 Iteration 2 RMS(Cart)= 0.00071874 RMS(Int)= 0.00072223 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00072223 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00002612 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00002934 Iteration 4 RMS(Cart)= 0.00000351 RMS(Int)= 0.00003141 Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00003263 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00003331 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55394 -0.01153 0.00305 -0.03569 -0.03314 2.52080 R2 2.84416 -0.00108 0.00427 -0.01026 -0.00621 2.83796 R3 2.06791 -0.00075 0.00045 -0.00230 -0.00186 2.06606 R4 5.09354 -0.00386 0.06348 0.01925 0.08269 5.17622 R5 2.85959 -0.00174 0.00560 -0.01055 -0.00577 2.85383 R6 2.06722 -0.00140 0.00060 -0.00433 -0.00373 2.06348 R7 4.97547 -0.00338 0.06438 0.02360 0.08836 5.06383 R8 2.89082 -0.00146 -0.00032 -0.00416 -0.00466 2.88616 R9 2.10831 -0.00054 -0.00231 -0.00153 -0.00384 2.10447 R10 3.00610 -0.01871 0.00000 0.00000 -0.00001 3.00610 R11 4.14349 -0.00725 0.04621 -0.00269 0.04276 4.18625 R12 2.88189 -0.00507 -0.00003 -0.00532 -0.00447 2.87742 R13 2.11398 0.00158 0.00232 0.00559 0.00791 2.12189 R14 2.11051 0.00083 -0.00173 0.00289 0.00116 2.11166 R15 2.88933 0.00079 0.00004 -0.00146 -0.00063 2.88870 R16 2.10072 0.00145 0.00175 0.00541 0.00717 2.10789 R17 2.14110 -0.00688 0.00147 -0.01476 -0.01254 2.12856 R18 2.10994 -0.00121 -0.00153 -0.00377 -0.00530 2.10464 R19 3.03441 -0.01890 0.00000 0.00000 0.00001 3.03442 R20 4.22142 -0.00700 0.04722 0.00233 0.04944 4.27086 R21 4.41143 -0.00471 0.05218 0.00851 0.06088 4.47231 R22 2.83863 0.00140 0.00165 0.00372 0.00478 2.84341 R23 2.64369 0.00376 -0.00223 0.01031 0.00690 2.65058 R24 2.30259 0.00355 0.00007 0.00456 0.00463 2.30722 R25 2.93111 -0.00084 0.00528 -0.00972 -0.00388 2.92723 R26 2.11472 0.00555 0.00258 0.00433 0.00783 2.12255 R27 2.83871 0.00333 0.00010 0.00856 0.00889 2.84761 R28 2.10163 0.00734 0.00265 0.01010 0.01354 2.11518 R29 2.63709 0.00459 -0.00311 0.01159 0.00824 2.64533 R30 2.30584 0.00086 0.00015 0.00121 0.00137 2.30720 A1 2.00391 0.00090 0.00310 0.00706 0.01001 2.01392 A2 2.21474 -0.00263 -0.00329 -0.01443 -0.01823 2.19651 A3 1.74124 0.00198 -0.00442 0.00622 0.00148 1.74272 A4 2.06019 0.00175 0.00138 0.00935 0.01061 2.07080 A5 1.83220 0.00051 0.01495 0.02170 0.03757 1.86977 A6 1.98373 0.00007 0.00173 0.00477 0.00621 1.98995 A7 2.23268 -0.00274 -0.00194 -0.01612 -0.01880 2.21387 A8 1.77017 0.00128 -0.00503 0.01081 0.00575 1.77592 A9 2.06394 0.00271 0.00172 0.01385 0.01500 2.07894 A10 1.80391 0.00161 0.01762 0.02912 0.04731 1.85122 A11 1.82869 -0.00029 -0.00448 0.02800 0.02448 1.85317 A12 1.98153 -0.00023 0.00432 0.00198 0.00600 1.98752 A13 1.80257 0.00129 -0.00076 0.00349 0.00283 1.80540 A14 1.93691 0.00007 0.00524 0.00108 0.00548 1.94238 A15 1.99845 -0.00117 -0.00379 -0.03291 -0.03685 1.96160 A16 2.50631 0.00088 -0.01297 -0.02760 -0.04248 2.46383 A17 1.91227 0.00035 -0.00084 -0.00087 -0.00214 1.91013 A18 1.62961 -0.00174 0.00113 -0.01122 -0.01022 1.61939 A19 1.91157 0.00072 0.00579 0.00039 0.00561 1.91719 A20 1.87530 -0.00109 -0.00649 0.00767 0.00115 1.87645 A21 1.93687 0.00107 0.00389 -0.00080 0.00305 1.93993 A22 1.91836 -0.00022 -0.00769 -0.00497 -0.01236 1.90600 A23 1.92600 -0.00002 0.00368 0.00919 0.01256 1.93856 A24 1.89500 -0.00051 0.00075 -0.01174 -0.01091 1.88409 A25 1.91818 -0.00240 0.00224 0.00226 0.00363 1.92181 A26 1.96109 0.00014 -0.00853 -0.01553 -0.02472 1.93637 A27 1.87196 0.00112 0.00302 0.01671 0.02030 1.89225 A28 1.94379 0.00065 -0.00806 -0.00825 -0.01600 1.92779 A29 1.85596 0.00359 0.01131 0.02072 0.03046 1.88642 A30 1.90844 -0.00291 0.00242 -0.01307 -0.01046 1.89798 A31 1.94027 -0.00042 -0.00556 0.00861 0.00391 1.94418 A32 1.96641 -0.00015 0.00415 0.00145 0.00538 1.97179 A33 1.81440 0.00069 -0.00110 0.00236 0.00095 1.81535 A34 1.94329 -0.00075 0.00349 0.00114 0.00430 1.94759 A35 1.87226 -0.00003 -0.00122 -0.01646 -0.01789 1.85437 A36 2.36170 0.00214 -0.01138 -0.01360 -0.02639 2.33532 A37 1.92060 0.00080 -0.00024 0.00189 0.00164 1.92225 A38 1.64255 -0.00180 0.00247 -0.00701 -0.00380 1.63875 A39 1.92892 -0.00400 -0.02023 -0.02310 -0.04280 1.88612 A40 1.93471 -0.00015 0.00222 -0.00101 0.00047 1.93519 A41 2.33891 -0.00179 -0.00110 -0.00777 -0.00852 2.33039 A42 2.00936 0.00191 -0.00110 0.00869 0.00797 2.01733 A43 1.97441 -0.00091 -0.00133 -0.00213 -0.00329 1.97112 A44 1.92093 0.00041 0.00159 0.00097 0.00179 1.92272 A45 1.81558 0.00141 -0.00236 0.00589 0.00358 1.81916 A46 1.97098 -0.00394 -0.02202 -0.01183 -0.03554 1.93544 A47 1.91959 -0.00052 -0.00398 0.01208 0.00746 1.92704 A48 1.88347 0.00060 0.00338 -0.00223 0.00097 1.88444 A49 1.95388 -0.00006 0.00679 -0.00070 0.00647 1.96035 A50 1.81889 0.00046 -0.00103 0.00402 0.00179 1.82068 A51 1.93685 0.00036 -0.00822 0.01922 0.00852 1.94537 A52 1.96214 -0.00434 -0.02867 -0.01537 -0.04572 1.91642 A53 1.40585 -0.00014 -0.00333 0.00609 0.00178 1.40763 A54 1.51739 -0.00086 0.00280 0.03052 0.03397 1.55137 A55 1.74805 0.00130 -0.00316 0.01042 0.00732 1.75537 A56 1.93521 -0.00065 0.00186 -0.00315 -0.00139 1.93382 A57 2.32966 -0.00029 -0.00180 -0.00121 -0.00293 2.32673 A58 2.01791 0.00095 -0.00013 0.00577 0.00462 2.02253 A59 1.17752 -0.00525 -0.02656 -0.01106 -0.03759 1.13993 A60 1.14204 -0.00534 -0.02709 -0.01006 -0.03707 1.10497 A61 1.91386 -0.00093 -0.00003 0.00151 0.00094 1.91480 D1 0.03726 0.00002 -0.00134 0.00705 0.00551 0.04277 D2 -3.02119 -0.00059 -0.01596 -0.03036 -0.04559 -3.06678 D3 -0.97668 0.00122 0.00281 0.01130 0.01489 -0.96179 D4 3.07604 0.00034 0.00944 0.03115 0.03981 3.11585 D5 0.01759 -0.00027 -0.00517 -0.00625 -0.01129 0.00630 D6 2.06210 0.00154 0.01359 0.03540 0.04919 2.11129 D7 1.03050 -0.00067 -0.00522 0.00380 -0.00246 1.02804 D8 -2.02796 -0.00129 -0.01983 -0.03361 -0.05355 -2.08151 D9 0.01656 0.00052 -0.00107 0.00805 0.00692 0.02348 D10 -0.95477 -0.00171 0.00134 0.00664 0.00842 -0.94634 D11 3.13314 -0.00025 -0.00222 -0.00285 -0.00475 3.12839 D12 1.05426 -0.00156 -0.00340 -0.00733 -0.01013 1.04414 D13 2.27996 -0.00173 -0.00792 -0.01370 -0.02144 2.25852 D14 0.08468 -0.00027 -0.01148 -0.02319 -0.03461 0.05007 D15 -1.99420 -0.00158 -0.01266 -0.02767 -0.03998 -2.03418 D16 -1.28283 -0.00103 -0.00868 0.00889 -0.00038 -1.28321 D17 2.68635 0.00070 -0.00969 0.01170 0.00111 2.68746 D18 1.00400 0.00060 -0.00282 -0.02190 -0.02500 0.97900 D19 3.12011 0.00036 0.00314 -0.00070 0.00235 3.12246 D20 -1.09382 0.00147 0.00384 0.00143 0.00461 -1.08921 D21 -2.21203 0.00088 0.00987 0.01008 0.02008 -2.19195 D22 -0.09592 0.00064 0.01583 0.03128 0.04743 -0.04849 D23 1.97333 0.00175 0.01653 0.03341 0.04969 2.02303 D24 1.23519 0.00104 0.00669 -0.01748 -0.01135 1.22384 D25 -2.71235 -0.00062 0.01051 -0.01552 -0.00454 -2.71689 D26 -1.15854 -0.00013 0.00539 0.03923 0.04520 -1.11335 D27 0.92464 -0.00063 -0.00433 0.03797 0.03418 0.95882 D28 2.99391 -0.00130 -0.00508 0.02795 0.02339 3.01730 D29 2.97940 0.00029 -0.00001 0.01866 0.01874 2.99814 D30 -1.22061 -0.00021 -0.00973 0.01740 0.00772 -1.21288 D31 0.84867 -0.00089 -0.01048 0.00738 -0.00307 0.84560 D32 0.80345 0.00068 -0.00029 0.04468 0.04521 0.84866 D33 2.88663 0.00018 -0.01001 0.04342 0.03419 2.92082 D34 -1.32728 -0.00049 -0.01076 0.03339 0.02341 -1.30387 D35 0.73203 0.00278 0.00779 0.08601 0.09216 0.82419 D36 2.81521 0.00229 -0.00193 0.08475 0.08114 2.89635 D37 -1.39870 0.00161 -0.00268 0.07473 0.07035 -1.32835 D38 3.02764 0.00005 -0.00466 -0.00751 -0.01190 3.01574 D39 1.00514 -0.00141 -0.00193 -0.01419 -0.01552 0.98962 D40 1.05016 0.00015 0.00302 -0.02796 -0.02582 1.02434 D41 -0.97233 -0.00131 0.00575 -0.03464 -0.02944 -1.00178 D42 -1.13876 0.00068 -0.00044 -0.00367 -0.00435 -1.14311 D43 3.12193 -0.00079 0.00229 -0.01035 -0.00797 3.11396 D44 0.29240 -0.00110 -0.00403 -0.02970 -0.03450 0.25790 D45 2.46729 -0.00195 -0.01970 -0.04999 -0.06977 2.39752 D46 -1.71819 -0.00472 -0.01976 -0.06446 -0.08440 -1.80259 D47 -1.76408 -0.00007 0.00493 -0.03633 -0.03190 -1.79598 D48 0.41082 -0.00092 -0.01074 -0.05662 -0.06717 0.34364 D49 2.50853 -0.00369 -0.01080 -0.07109 -0.08181 2.42672 D50 2.42962 0.00072 0.00649 -0.02442 -0.01839 2.41123 D51 -1.67868 -0.00013 -0.00918 -0.04470 -0.05366 -1.73233 D52 0.41903 -0.00291 -0.00924 -0.05918 -0.06829 0.35074 D53 0.72716 0.00090 0.00254 0.00257 0.00500 0.73217 D54 2.93523 -0.00021 0.00650 0.01203 0.01859 2.95382 D55 -1.24566 0.00031 0.00750 0.00455 0.01179 -1.23387 D56 -1.24832 -0.00221 0.00385 -0.01294 -0.00879 -1.25711 D57 -1.45768 0.00201 0.01838 0.02692 0.04518 -1.41250 D58 0.75039 0.00091 0.02234 0.03637 0.05877 0.80916 D59 2.85268 0.00142 0.02334 0.02889 0.05197 2.90465 D60 2.85002 -0.00109 0.01969 0.01141 0.03139 2.88141 D61 2.74788 0.00297 0.01268 0.03461 0.04837 2.79625 D62 -1.32724 0.00187 0.01664 0.04407 0.06196 -1.26528 D63 0.77505 0.00238 0.01764 0.03659 0.05516 0.83021 D64 0.77239 -0.00013 0.01399 0.01910 0.03458 0.80697 D65 1.67491 0.00024 -0.00714 -0.01829 -0.02397 1.65094 D66 -0.37675 0.00066 -0.01619 -0.03957 -0.05518 -0.43193 D67 -2.47737 -0.00061 -0.01420 -0.03459 -0.04783 -2.52521 D68 -1.01817 0.00134 0.00501 0.00276 0.00743 -1.01074 D69 -3.00979 0.00047 0.00095 -0.00039 0.00120 -3.00859 D70 1.03848 0.00119 -0.00249 0.00637 0.00444 1.04292 D71 -0.95315 0.00031 -0.00655 0.00322 -0.00178 -0.95493 D72 -3.12807 0.00072 0.00086 -0.00127 -0.00032 -3.12839 D73 1.16349 -0.00016 -0.00320 -0.00442 -0.00655 1.15695 D74 -0.11921 0.00075 0.01368 0.03205 0.04444 -0.07477 D75 -2.06979 0.00122 0.01190 0.04214 0.05258 -2.01721 D76 2.19778 0.00037 0.01159 0.03073 0.04122 2.23900 D77 -2.00028 -0.00225 -0.00787 -0.04612 -0.05344 -2.05372 D78 0.08391 -0.00134 -0.00818 -0.04236 -0.05076 0.03315 D79 2.16467 -0.00315 -0.02905 -0.03031 -0.05787 2.10679 D80 1.16472 -0.00073 -0.00874 -0.04090 -0.04952 1.11520 D81 -3.03428 0.00018 -0.00904 -0.03714 -0.04684 -3.08112 D82 -0.95352 -0.00163 -0.02991 -0.02509 -0.05396 -1.00747 D83 -0.11411 0.00130 0.00379 0.06296 0.06706 -0.04705 D84 3.00888 0.00004 0.00446 0.05860 0.06369 3.07258 D85 0.01577 0.00048 -0.00187 0.00907 0.00714 0.02291 D86 2.09537 0.00093 0.00691 0.00927 0.01598 2.11134 D87 -2.07193 -0.00378 -0.03570 0.00349 -0.03298 -2.10491 D88 -2.10443 0.00053 0.00025 0.00767 0.00801 -2.09642 D89 -0.02484 0.00098 0.00903 0.00787 0.01685 -0.00798 D90 2.09106 -0.00373 -0.03358 0.00209 -0.03210 2.05895 D91 2.06330 0.00464 0.03124 0.01206 0.04411 2.10741 D92 -2.14029 0.00509 0.04003 0.01226 0.05295 -2.08734 D93 -0.02439 0.00038 -0.00258 0.00648 0.00399 -0.02041 D94 2.74284 0.00100 0.00983 -0.00724 0.00124 2.74409 D95 -1.52081 0.00003 -0.01235 0.00069 -0.01097 -1.53178 D96 0.54095 0.00146 -0.00203 -0.00835 -0.01100 0.52995 D97 1.99004 0.00060 -0.00070 0.02810 0.02701 2.01705 D98 -1.11846 -0.00023 0.00542 -0.02854 -0.02298 -1.14144 D99 -1.49013 0.00051 -0.00856 -0.00769 -0.01634 -1.50647 D100 -0.04104 -0.00035 -0.00722 0.02876 0.02167 -0.01937 D101 3.13365 -0.00117 -0.00111 -0.02788 -0.02832 3.10533 D102 2.69408 0.00211 0.02304 -0.02518 -0.00398 2.69011 D103 -2.14002 0.00125 0.02438 0.01127 0.03404 -2.10598 D104 1.03467 0.00042 0.03049 -0.04537 -0.01595 1.01872 D105 1.51794 -0.00006 0.01415 0.00147 0.01417 1.53212 D106 -2.73588 -0.00199 -0.01755 0.00928 -0.00655 -2.74243 D107 1.46969 -0.00101 -0.00040 -0.03814 -0.03969 1.43000 D108 0.09656 -0.00060 0.00234 -0.05732 -0.05516 0.04140 D109 -3.07167 0.00005 -0.00258 -0.01185 -0.01487 -3.08653 Item Value Threshold Converged? Maximum Force 0.009698 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.138094 0.001800 NO RMS Displacement 0.024616 0.001200 NO Predicted change in Energy=-2.764836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767242 0.581697 1.242737 2 6 0 0.560420 0.710298 1.256759 3 6 0 1.246153 0.139013 0.038545 4 6 0 0.615004 0.830109 -1.168371 5 6 0 -0.861876 0.470126 -1.256352 6 6 0 -1.330705 -0.151254 0.059251 7 1 0 2.352655 0.264785 0.043616 8 1 0 1.167535 1.147887 2.051918 9 1 0 -1.450234 0.904728 2.032989 10 1 0 0.716701 1.937765 -1.014869 11 1 0 1.150635 0.562565 -2.111876 12 1 0 -1.476797 1.366989 -1.504801 13 1 0 -0.993467 -0.296108 -2.071407 14 1 0 -2.439731 -0.247043 0.094939 15 6 0 1.329605 -2.166420 -1.118262 16 6 0 0.888969 -1.409686 0.105349 17 6 0 -0.647662 -1.602275 0.139343 18 6 0 -0.944881 -2.442549 -1.075693 19 1 0 1.358031 -1.837989 1.031700 20 1 0 -0.972166 -2.143884 1.063571 21 8 0 0.227776 -2.717016 -1.789219 22 8 0 2.420759 -2.407377 -1.610187 23 8 0 -1.970563 -2.923866 -1.530615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333949 0.000000 3 C 2.387427 1.510179 0.000000 4 C 2.790296 2.428701 1.527289 0.000000 5 C 2.503368 2.897643 2.496034 1.522663 0.000000 6 C 1.501781 2.398469 2.593238 2.501182 1.528635 7 H 3.357392 2.209594 1.113638 2.192700 3.473513 8 H 2.172259 1.091949 2.253371 3.282763 3.939864 9 H 1.093310 2.164039 3.440150 3.810444 3.369690 10 H 3.022878 2.586773 2.150701 1.122857 2.168913 11 H 3.864200 3.423139 2.193817 1.117444 2.188759 12 H 2.944336 3.493953 3.362187 2.185648 1.115445 13 H 3.435880 3.808426 3.107593 2.161254 1.126386 14 H 2.191226 3.356670 3.706476 3.476725 2.197714 15 C 4.186076 3.808921 2.580734 3.080966 3.431185 16 C 2.828832 2.434753 1.590758 2.591158 2.907470 17 C 2.449799 2.838323 2.574642 3.036599 2.507728 18 C 3.814805 4.200798 3.564635 3.626586 2.919453 19 H 3.227415 2.679665 2.215267 3.537110 3.935805 20 H 2.739140 3.245381 3.344135 4.042933 3.496750 21 O 4.589589 4.597294 3.540440 3.621808 3.410156 22 O 5.218917 4.626029 3.253017 3.733265 4.379602 23 O 4.629085 5.232826 4.710706 4.572604 3.581003 6 7 8 9 10 6 C 0.000000 7 H 3.706815 0.000000 8 H 3.449594 2.493523 0.000000 9 H 2.241657 4.339251 2.629107 0.000000 10 H 3.116024 2.568190 3.198804 3.879718 0.000000 11 H 3.373482 2.485894 4.204767 4.905252 1.811877 12 H 2.184643 4.275179 4.437426 3.567962 2.318890 13 H 2.162040 3.998057 4.874102 4.300780 3.005185 14 H 1.113727 4.819914 4.334509 2.462055 3.996014 15 C 3.539022 2.882247 4.589220 5.204790 4.150985 16 C 2.552005 2.224868 3.226129 3.813683 3.534119 17 C 1.605748 3.535107 3.810023 3.242697 3.965549 18 C 2.585922 4.410924 5.209173 4.596036 4.685265 19 H 3.319644 2.527300 3.161106 4.051103 4.342358 20 H 2.260041 4.230417 4.048569 3.234556 4.881808 21 O 3.525456 4.094573 5.529463 5.526483 4.744012 22 O 4.685147 3.143271 5.255615 6.263175 4.705155 23 O 3.259519 5.597848 6.265890 5.256248 5.578784 11 12 13 14 15 11 H 0.000000 12 H 2.814078 0.000000 13 H 2.310007 1.822235 0.000000 14 H 4.291413 2.468099 2.605215 0.000000 15 C 2.909752 4.528828 3.131009 4.400427 0.000000 16 C 2.978981 3.987400 3.085756 3.525917 1.504670 17 C 3.603941 3.493881 2.590960 2.247251 2.410273 18 C 3.807305 3.870355 2.366647 2.902620 2.291581 19 H 3.960775 4.974131 4.187627 4.222752 2.175089 20 H 4.681305 4.379203 3.639069 2.586504 3.171601 21 O 3.422196 4.434587 2.726144 4.094681 1.402628 22 O 3.268863 5.426591 4.040684 5.585595 1.220930 23 O 4.715394 4.319248 2.855220 3.166690 3.410992 16 17 18 19 20 16 C 0.000000 17 C 1.549026 0.000000 18 C 2.413436 1.506888 0.000000 19 H 1.123204 2.207865 3.179623 0.000000 20 H 2.218346 1.119304 2.160184 2.350406 0.000000 21 O 2.394927 2.393405 1.399849 3.163502 3.147499 22 O 2.506957 3.622741 3.407999 2.903990 4.327858 23 O 3.625747 2.507075 1.220919 4.338677 2.887035 21 22 23 21 O 0.000000 22 O 2.221960 0.000000 23 O 2.223141 4.422307 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 2.303680 -0.740601 -0.677527 2 6 0 2.340822 0.591895 -0.727487 3 6 0 1.189604 1.265817 -0.019555 4 6 0 1.208674 0.744239 1.415786 5 6 0 0.944193 -0.755253 1.424478 6 6 0 1.106914 -1.325863 0.015701 7 1 0 1.233175 2.378285 -0.046140 8 1 0 3.083906 1.207534 -1.238530 9 1 0 3.024042 -1.419128 -1.142291 10 1 0 2.232246 0.941206 1.833292 11 1 0 0.467081 1.286692 2.051763 12 1 0 1.625918 -1.276280 2.137220 13 1 0 -0.120216 -0.927002 1.750486 14 1 0 1.109962 -2.439565 0.022493 15 6 0 -1.384005 1.179611 -0.190707 16 6 0 -0.085553 0.766363 -0.828894 17 6 0 -0.140622 -0.781666 -0.836313 18 6 0 -1.461772 -1.110650 -0.190524 19 1 0 -0.011495 1.160739 -1.877975 20 1 0 -0.116895 -1.187302 -1.879260 21 8 0 -2.131117 0.056859 0.194801 22 8 0 -1.907058 2.261120 0.027061 23 8 0 -2.044241 -2.159045 0.038037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839491 0.8892616 0.6697985 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 473.9613286117 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) = -0.151918314873 A.U. after 13 cycles Convg = 0.3847D-08 -V/T = 0.9968 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 -0.015131194 -0.003244871 -0.001585558 2 6 0.016039414 -0.001022155 -0.003065018 3 6 -0.009108167 -0.025784996 0.009227742 4 6 -0.000336703 -0.001329896 0.001019224 5 6 0.002316332 -0.003961735 0.001237706 6 6 0.014832031 -0.031208723 0.004157086 7 1 0.000734451 -0.000503522 0.000800089 8 1 -0.000278341 0.002319838 0.000327189 9 1 -0.000629301 0.001979012 0.000232315 10 1 0.001502230 -0.000169286 -0.001990518 11 1 0.000017550 -0.001390302 0.000073431 12 1 -0.000552664 0.000727990 -0.000022095 13 1 -0.003114023 0.004305661 -0.001040909 14 1 -0.000232367 -0.001278599 0.000000601 15 6 -0.000121754 -0.000869429 -0.001807401 16 6 0.001427547 0.026628234 -0.002369289 17 6 -0.007654984 0.029468676 -0.001752008 18 6 -0.000131059 0.000149935 -0.000214884 19 1 0.001102724 0.000972882 -0.003917127 20 1 -0.001507836 0.003391264 -0.001483510 21 8 0.001316861 -0.001293351 0.001400731 22 8 -0.002663255 0.001230034 0.000528554 23 8 0.002172506 0.000883338 0.000243650 ------------------------------------------------------------------- Cartesian Forces: Max 0.031208723 RMS 0.007926329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016881923 RMS 0.002543189 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= -3.13D-03 DEPred=-2.76D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D+00 1.3535D+00 Trust test= 1.13D+00 RLast= 4.51D-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 --- 0.00682 0.00964 0.01385 0.01824 0.02390 Eigenvalues --- 0.02676 0.02905 0.03043 0.03366 0.03526 Eigenvalues --- 0.03809 0.04105 0.04419 0.04479 0.04863 Eigenvalues --- 0.05120 0.05308 0.05459 0.06146 0.06864 Eigenvalues --- 0.07145 0.07488 0.07625 0.08035 0.08135 Eigenvalues --- 0.08832 0.09399 0.10471 0.11012 0.11540 Eigenvalues --- 0.12765 0.13296 0.14547 0.15788 0.17609 Eigenvalues --- 0.18318 0.20909 0.25031 0.26444 0.27064 Eigenvalues --- 0.27286 0.28024 0.28838 0.31049 0.31170 Eigenvalues --- 0.31357 0.31542 0.32262 0.33149 0.33649 Eigenvalues --- 0.33657 0.33712 0.33941 0.37661 0.38541 Eigenvalues --- 0.41300 0.44212 0.51832 0.58887 0.99076 Eigenvalues --- 1.132071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41078663D-03 EMin= 6.81844912D-03 Quartic linear search produced a step of 0.34925. Iteration 1 RMS(Cart)= 0.02897277 RMS(Int)= 0.00087261 Iteration 2 RMS(Cart)= 0.00083271 RMS(Int)= 0.00045356 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00045356 Iteration 1 RMS(Cart)= 0.00004299 RMS(Int)= 0.00004209 Iteration 2 RMS(Cart)= 0.00002247 RMS(Int)= 0.00004697 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00005299 Iteration 4 RMS(Cart)= 0.00000652 RMS(Int)= 0.00005700 Iteration 5 RMS(Cart)= 0.00000359 RMS(Int)= 0.00005940 Iteration 6 RMS(Cart)= 0.00000199 RMS(Int)= 0.00006079 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00006158 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52080 0.01001 -0.01157 0.03501 0.02308 2.54388 R2 2.83796 -0.00092 -0.00217 -0.00607 -0.00818 2.82977 R3 2.06606 0.00115 -0.00065 0.00425 0.00360 2.06966 R4 5.17622 -0.00418 0.02888 0.02211 0.05095 5.22717 R5 2.85383 -0.00272 -0.00202 -0.00922 -0.01182 2.84200 R6 2.06348 0.00101 -0.00130 0.00396 0.00266 2.06614 R7 5.06383 -0.00367 0.03086 0.03486 0.06621 5.13004 R8 2.88616 -0.00003 -0.00163 -0.00201 -0.00376 2.88239 R9 2.10447 0.00068 -0.00134 0.00285 0.00151 2.10598 R10 3.00610 -0.01650 0.00000 0.00000 0.00000 3.00610 R11 4.18625 -0.00818 0.01493 -0.00613 0.00860 4.19485 R12 2.87742 -0.00090 -0.00156 0.00354 0.00259 2.88000 R13 2.12189 -0.00030 0.00276 -0.00131 0.00146 2.12335 R14 2.11166 0.00028 0.00040 0.00045 0.00085 2.11252 R15 2.88870 0.00136 -0.00022 -0.00048 -0.00027 2.88843 R16 2.10789 0.00089 0.00250 0.00414 0.00664 2.11453 R17 2.12856 -0.00433 -0.00438 -0.00614 -0.01022 2.11835 R18 2.10464 0.00034 -0.00185 0.00139 -0.00046 2.10418 R19 3.03442 -0.01688 0.00000 0.00000 0.00000 3.03442 R20 4.27086 -0.00836 0.01727 -0.00694 0.01014 4.28100 R21 4.47231 -0.00518 0.02126 0.01453 0.03576 4.50807 R22 2.84341 0.00013 0.00167 0.00570 0.00698 2.85039 R23 2.65058 -0.00228 0.00241 -0.00402 -0.00208 2.64850 R24 2.30722 -0.00284 0.00162 -0.00225 -0.00063 2.30659 R25 2.92723 0.00134 -0.00135 -0.00984 -0.01114 2.91609 R26 2.12255 0.00430 0.00273 -0.00041 0.00258 2.12513 R27 2.84761 0.00112 0.00311 0.00485 0.00814 2.85575 R28 2.11518 0.00522 0.00473 0.00345 0.00847 2.12365 R29 2.64533 -0.00093 0.00288 -0.00056 0.00239 2.64772 R30 2.30720 -0.00226 0.00048 -0.00146 -0.00098 2.30622 A1 2.01392 -0.00187 0.00350 -0.00482 -0.00152 2.01240 A2 2.19651 0.00043 -0.00637 0.00025 -0.00629 2.19022 A3 1.74272 -0.00002 0.00052 -0.00234 -0.00167 1.74105 A4 2.07080 0.00140 0.00370 0.00538 0.00901 2.07981 A5 1.86977 0.00049 0.01312 0.01963 0.03277 1.90255 A6 1.98995 -0.00198 0.00217 -0.00065 0.00111 1.99106 A7 2.21387 0.00013 -0.00657 -0.00462 -0.01154 2.20233 A8 1.77592 -0.00065 0.00201 -0.00059 0.00170 1.77762 A9 2.07894 0.00182 0.00524 0.00576 0.01086 2.08979 A10 1.85122 0.00118 0.01652 0.02520 0.04167 1.89289 A11 1.85317 -0.00058 0.00855 0.01367 0.02310 1.87627 A12 1.98752 -0.00134 0.00209 0.00194 0.00374 1.99126 A13 1.80540 0.00233 0.00099 0.01288 0.01437 1.81977 A14 1.94238 0.00027 0.00191 0.00294 0.00378 1.94616 A15 1.96160 -0.00116 -0.01287 -0.02773 -0.04101 1.92059 A16 2.46383 0.00068 -0.01483 -0.02561 -0.04207 2.42176 A17 1.91013 0.00050 -0.00075 -0.00367 -0.00484 1.90529 A18 1.61939 -0.00129 -0.00357 -0.00874 -0.01289 1.60650 A19 1.91719 0.00109 0.00196 0.00476 0.00546 1.92264 A20 1.87645 -0.00113 0.00040 0.00866 0.00907 1.88552 A21 1.93993 0.00041 0.00107 -0.00876 -0.00705 1.93288 A22 1.90600 0.00114 -0.00432 0.00559 0.00177 1.90777 A23 1.93856 -0.00141 0.00439 -0.00231 0.00225 1.94081 A24 1.88409 -0.00009 -0.00381 -0.00754 -0.01152 1.87258 A25 1.92181 -0.00133 0.00127 0.00581 0.00635 1.92816 A26 1.93637 0.00154 -0.00863 -0.00214 -0.01092 1.92545 A27 1.89225 -0.00054 0.00709 0.00758 0.01547 1.90772 A28 1.92779 0.00042 -0.00559 -0.00312 -0.00804 1.91975 A29 1.88642 0.00217 0.01064 0.00284 0.01213 1.89855 A30 1.89798 -0.00227 -0.00365 -0.01087 -0.01456 1.88342 A31 1.94418 -0.00067 0.00137 -0.00549 -0.00366 1.94052 A32 1.97179 -0.00122 0.00188 0.00370 0.00536 1.97715 A33 1.81535 0.00167 0.00033 0.00974 0.01015 1.82550 A34 1.94759 -0.00046 0.00150 0.00088 0.00222 1.94982 A35 1.85437 0.00028 -0.00625 -0.00665 -0.01329 1.84108 A36 2.33532 0.00216 -0.00922 -0.00384 -0.01361 2.32171 A37 1.92225 0.00069 0.00057 -0.00230 -0.00164 1.92061 A38 1.63875 -0.00136 -0.00133 -0.00618 -0.00750 1.63125 A39 1.88612 -0.00338 -0.01495 -0.01651 -0.03180 1.85432 A40 1.93519 0.00130 0.00017 0.00353 0.00290 1.93809 A41 2.33039 -0.00046 -0.00298 -0.00084 -0.00349 2.32690 A42 2.01733 -0.00087 0.00278 -0.00227 0.00085 2.01818 A43 1.97112 -0.00056 -0.00115 -0.00626 -0.00707 1.96406 A44 1.92272 0.00137 0.00063 0.00278 0.00266 1.92538 A45 1.81916 -0.00057 0.00125 -0.00036 0.00087 1.82004 A46 1.93544 -0.00242 -0.01241 -0.00029 -0.01324 1.92219 A47 1.92704 -0.00010 0.00260 0.00882 0.01234 1.93939 A48 1.88444 0.00145 0.00034 0.00565 0.00593 1.89037 A49 1.96035 0.00014 0.00226 -0.00401 -0.00156 1.95879 A50 1.82068 -0.00121 0.00063 -0.00056 -0.00043 1.82026 A51 1.94537 0.00032 0.00298 0.01134 0.01438 1.95975 A52 1.91642 -0.00273 -0.01597 -0.00472 -0.02058 1.89584 A53 1.40763 0.00028 0.00062 0.00428 0.00421 1.41184 A54 1.55137 -0.00087 0.01186 0.02069 0.03267 1.58404 A55 1.75537 0.00038 0.00256 -0.00813 -0.00515 1.75023 A56 1.93382 0.00091 -0.00049 0.00288 0.00195 1.93576 A57 2.32673 -0.00014 -0.00102 -0.00006 -0.00089 2.32584 A58 2.02253 -0.00077 0.00161 -0.00304 -0.00191 2.02062 A59 1.13993 -0.00363 -0.01313 -0.00726 -0.02043 1.11949 A60 1.10497 -0.00342 -0.01295 -0.00338 -0.01614 1.08882 A61 1.91480 -0.00042 0.00033 -0.00405 -0.00422 1.91059 D1 0.04277 -0.00030 0.00192 -0.00074 0.00106 0.04383 D2 -3.06678 0.00074 -0.01592 -0.01929 -0.03491 -3.10169 D3 -0.96179 0.00186 0.00520 0.01287 0.01832 -0.94347 D4 3.11585 -0.00110 0.01390 0.01371 0.02736 -3.13998 D5 0.00630 -0.00006 -0.00394 -0.00484 -0.00861 -0.00231 D6 2.11129 0.00105 0.01718 0.02732 0.04461 2.15590 D7 1.02804 -0.00202 -0.00086 -0.01130 -0.01242 1.01562 D8 -2.08151 -0.00098 -0.01870 -0.02985 -0.04839 -2.12990 D9 0.02348 0.00014 0.00242 0.00231 0.00483 0.02831 D10 -0.94634 -0.00268 0.00294 -0.00558 -0.00220 -0.94855 D11 3.12839 -0.00052 -0.00166 -0.00525 -0.00650 3.12188 D12 1.04414 -0.00175 -0.00354 -0.01052 -0.01385 1.03028 D13 2.25852 -0.00190 -0.00749 -0.01875 -0.02611 2.23241 D14 0.05007 0.00026 -0.01209 -0.01841 -0.03041 0.01965 D15 -2.03418 -0.00098 -0.01396 -0.02369 -0.03776 -2.07195 D16 -1.28321 0.00035 -0.00013 0.01254 0.01284 -1.27037 D17 2.68746 -0.00039 0.00039 0.00342 0.00368 2.69114 D18 0.97900 0.00180 -0.00873 -0.00761 -0.01654 0.96246 D19 3.12246 0.00089 0.00082 0.00708 0.00771 3.13017 D20 -1.08921 0.00228 0.00161 0.01183 0.01304 -1.07617 D21 -2.19195 0.00082 0.00701 0.00919 0.01647 -2.17548 D22 -0.04849 -0.00009 0.01656 0.02388 0.04071 -0.00778 D23 2.02303 0.00130 0.01736 0.02863 0.04605 2.06908 D24 1.22384 0.00010 -0.00396 -0.01079 -0.01575 1.20810 D25 -2.71689 0.00053 -0.00159 -0.00225 -0.00362 -2.72051 D26 -1.11335 -0.00267 0.01578 0.03152 0.04783 -1.06552 D27 0.95882 -0.00135 0.01194 0.04595 0.05845 1.01727 D28 3.01730 -0.00192 0.00817 0.03714 0.04600 3.06331 D29 2.99814 -0.00079 0.00654 0.01813 0.02473 3.02286 D30 -1.21288 0.00053 0.00270 0.03256 0.03535 -1.17753 D31 0.84560 -0.00003 -0.00107 0.02375 0.02290 0.86851 D32 0.84866 -0.00079 0.01579 0.04109 0.05732 0.90598 D33 2.92082 0.00053 0.01194 0.05552 0.06794 2.98877 D34 -1.30387 -0.00004 0.00817 0.04671 0.05550 -1.24838 D35 0.82419 0.00051 0.03219 0.06507 0.09544 0.91963 D36 2.89635 0.00183 0.02834 0.07950 0.10607 3.00242 D37 -1.32835 0.00126 0.02457 0.07068 0.09362 -1.23473 D38 3.01574 0.00018 -0.00416 -0.01202 -0.01616 2.99958 D39 0.98962 0.00034 -0.00542 -0.00953 -0.01462 0.97500 D40 1.02434 0.00008 -0.00902 -0.02283 -0.03239 0.99195 D41 -1.00178 0.00023 -0.01028 -0.02033 -0.03085 -1.03263 D42 -1.14311 0.00018 -0.00152 -0.00434 -0.00609 -1.14920 D43 3.11396 0.00033 -0.00278 -0.00184 -0.00455 3.10941 D44 0.25790 -0.00113 -0.01205 -0.04262 -0.05547 0.20243 D45 2.39752 -0.00047 -0.02437 -0.04403 -0.06868 2.32884 D46 -1.80259 -0.00267 -0.02948 -0.05388 -0.08348 -1.88607 D47 -1.79598 -0.00107 -0.01114 -0.05919 -0.07079 -1.86677 D48 0.34364 -0.00041 -0.02346 -0.06060 -0.08400 0.25964 D49 2.42672 -0.00261 -0.02857 -0.07045 -0.09880 2.32792 D50 2.41123 -0.00082 -0.00642 -0.05202 -0.05907 2.35216 D51 -1.73233 -0.00016 -0.01874 -0.05343 -0.07229 -1.80462 D52 0.35074 -0.00236 -0.02385 -0.06328 -0.08708 0.26366 D53 0.73217 0.00392 0.00175 0.03347 0.03525 0.76742 D54 2.95382 0.00138 0.00649 0.03474 0.04127 2.99509 D55 -1.23387 0.00213 0.00412 0.02828 0.03228 -1.20159 D56 -1.25711 0.00058 -0.00307 0.02167 0.01857 -1.23854 D57 -1.41250 0.00259 0.01578 0.03433 0.05016 -1.36235 D58 0.80916 0.00005 0.02052 0.03560 0.05617 0.86532 D59 2.90465 0.00080 0.01815 0.02914 0.04718 2.95183 D60 2.88141 -0.00074 0.01096 0.02253 0.03347 2.91488 D61 2.79625 0.00380 0.01689 0.04760 0.06520 2.86144 D62 -1.26528 0.00126 0.02164 0.04887 0.07121 -1.19407 D63 0.83021 0.00201 0.01926 0.04241 0.06222 0.89244 D64 0.80697 0.00046 0.01208 0.03581 0.04851 0.85548 D65 1.65094 -0.00008 -0.00837 -0.02864 -0.03660 1.61434 D66 -0.43193 0.00058 -0.01927 -0.04145 -0.06038 -0.49231 D67 -2.52521 0.00012 -0.01671 -0.03313 -0.04934 -2.57454 D68 -1.01074 -0.00047 0.00259 0.00132 0.00382 -1.00693 D69 -3.00859 0.00005 0.00042 0.00079 0.00163 -3.00696 D70 1.04292 -0.00035 0.00155 -0.00330 -0.00150 1.04142 D71 -0.95493 0.00018 -0.00062 -0.00383 -0.00369 -0.95861 D72 -3.12839 -0.00035 -0.00011 -0.00754 -0.00764 -3.13604 D73 1.15695 0.00017 -0.00229 -0.00807 -0.00983 1.14711 D74 -0.07477 0.00087 0.01552 0.03448 0.04921 -0.02556 D75 -2.01721 -0.00020 0.01836 0.03573 0.05324 -1.96397 D76 2.23900 0.00073 0.01440 0.03528 0.04899 2.28798 D77 -2.05372 -0.00202 -0.01866 -0.02412 -0.04226 -2.09598 D78 0.03315 -0.00101 -0.01773 -0.02431 -0.04225 -0.00911 D79 2.10679 -0.00266 -0.02021 -0.01425 -0.03381 2.07298 D80 1.11520 -0.00076 -0.01730 -0.04468 -0.06170 1.05350 D81 -3.08112 0.00024 -0.01636 -0.04487 -0.06169 3.14037 D82 -1.00747 -0.00141 -0.01884 -0.03481 -0.05325 -1.06072 D83 -0.04705 0.00050 0.02342 0.03102 0.05445 0.00740 D84 3.07258 -0.00050 0.02224 0.04756 0.07005 -3.14056 D85 0.02291 0.00061 0.00249 0.00523 0.00779 0.03070 D86 2.11134 0.00083 0.00558 0.00300 0.00861 2.11996 D87 -2.10491 -0.00295 -0.01152 0.00278 -0.00889 -2.11380 D88 -2.09642 0.00088 0.00280 0.01141 0.01428 -2.08213 D89 -0.00798 0.00111 0.00589 0.00919 0.01510 0.00712 D90 2.05895 -0.00268 -0.01121 0.00897 -0.00240 2.05655 D91 2.10741 0.00411 0.01540 0.00757 0.02325 2.13066 D92 -2.08734 0.00433 0.01849 0.00534 0.02407 -2.06327 D93 -0.02041 0.00055 0.00139 0.00512 0.00657 -0.01384 D94 2.74409 0.00030 0.00043 -0.01108 -0.01113 2.73295 D95 -1.53178 -0.00187 -0.00383 -0.00645 -0.01064 -1.54242 D96 0.52995 0.00122 -0.00384 -0.01068 -0.01465 0.51530 D97 2.01705 0.00020 0.00943 0.01294 0.02213 2.03918 D98 -1.14144 0.00043 -0.00803 -0.00349 -0.01156 -1.15299 D99 -1.50647 0.00014 -0.00571 -0.01509 -0.02068 -1.52715 D100 -0.01937 -0.00087 0.00757 0.00853 0.01611 -0.00326 D101 3.10533 -0.00065 -0.00989 -0.00790 -0.01758 3.08775 D102 2.69011 0.00180 -0.00139 -0.02574 -0.02709 2.66301 D103 -2.10598 0.00078 0.01189 -0.00212 0.00969 -2.09629 D104 1.01872 0.00100 -0.00557 -0.01855 -0.02400 0.99472 D105 1.53212 0.00158 0.00495 0.01019 0.01564 1.54776 D106 -2.74243 -0.00135 -0.00229 0.01326 0.01088 -2.73155 D107 1.43000 0.00014 -0.01386 -0.01215 -0.02676 1.40324 D108 0.04140 0.00026 -0.01927 -0.02455 -0.04380 -0.00240 D109 -3.08653 0.00007 -0.00519 -0.01129 -0.01656 -3.10310 Item Value Threshold Converged? Maximum Force 0.011637 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.197651 0.001800 NO RMS Displacement 0.029212 0.001200 NO Predicted change in Energy=-1.581832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783692 0.585619 1.250541 2 6 0 0.555910 0.716832 1.270490 3 6 0 1.246796 0.141751 0.064777 4 6 0 0.627284 0.787538 -1.170414 5 6 0 -0.860353 0.464272 -1.241890 6 6 0 -1.336790 -0.154424 0.072076 7 1 0 2.354833 0.260502 0.075654 8 1 0 1.146393 1.190849 2.059201 9 1 0 -1.468690 0.937244 2.029411 10 1 0 0.762118 1.899848 -1.086011 11 1 0 1.157606 0.457973 -2.097688 12 1 0 -1.448805 1.389577 -1.464619 13 1 0 -1.041142 -0.267368 -2.071718 14 1 0 -2.444859 -0.260611 0.099563 15 6 0 1.328493 -2.138417 -1.134705 16 6 0 0.887128 -1.407195 0.108544 17 6 0 -0.643423 -1.601113 0.141047 18 6 0 -0.939782 -2.436104 -1.083156 19 1 0 1.372261 -1.859735 1.016567 20 1 0 -0.982160 -2.166163 1.051473 21 8 0 0.235877 -2.723374 -1.789145 22 8 0 2.416122 -2.318760 -1.658531 23 8 0 -1.962205 -2.928246 -1.532402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346161 0.000000 3 C 2.392893 1.503924 0.000000 4 C 2.809386 2.442971 1.525298 0.000000 5 C 2.496560 2.895107 2.500295 1.524032 0.000000 6 C 1.497451 2.403664 2.600518 2.507721 1.528491 7 H 3.366957 2.207259 1.114435 2.194283 3.480641 8 H 2.178408 1.093355 2.255751 3.295838 3.930921 9 H 1.095217 2.173373 3.444773 3.828107 3.360831 10 H 3.094544 2.644834 2.156416 1.123627 2.172001 11 H 3.872411 3.431278 2.187282 1.117896 2.191937 12 H 2.908748 3.457209 3.341016 2.181549 1.118961 13 H 3.439661 3.832699 3.157000 2.169982 1.120980 14 H 2.190965 3.366167 3.713680 3.485616 2.199002 15 C 4.191789 3.812387 2.577712 3.009017 3.402430 16 C 2.840265 2.443627 1.590758 2.553450 2.894779 17 C 2.456105 2.843750 2.572221 3.006706 2.495073 18 C 3.821166 4.209246 3.569904 3.585412 2.905802 19 H 3.268430 2.714701 2.219818 3.513678 3.935251 20 H 2.766102 3.274949 3.356826 4.031308 3.491925 21 O 4.607455 4.615063 3.559203 3.586437 3.415010 22 O 5.209312 4.610247 3.223543 3.617636 4.319045 23 O 4.634750 5.242490 4.719486 4.543516 3.578778 6 7 8 9 10 6 C 0.000000 7 H 3.714870 0.000000 8 H 3.453204 2.502065 0.000000 9 H 2.245060 4.346778 2.627520 0.000000 10 H 3.156995 2.563916 3.246953 3.950818 0.000000 11 H 3.362278 2.489129 4.221013 4.915290 1.805244 12 H 2.181265 4.256162 4.380850 3.523243 2.300413 13 H 2.167029 4.052468 4.896549 4.295712 2.986669 14 H 1.113484 4.827957 4.340968 2.472261 4.044486 15 C 3.535009 2.876309 4.617164 5.224515 4.078081 16 C 2.552759 2.221813 3.259158 3.838750 3.518398 17 C 1.605748 3.529791 3.831162 3.269594 3.967108 18 C 2.588096 4.412370 5.232716 4.620313 4.657999 19 H 3.337530 2.519160 3.231742 4.113386 4.350583 20 H 2.265408 4.239864 4.100705 3.290016 4.913633 21 O 3.540753 4.107427 5.564165 5.557611 4.705901 22 O 4.665159 3.108656 5.267931 6.268512 4.567293 23 O 3.264901 5.602747 6.287283 5.279401 5.561627 11 12 13 14 15 11 H 0.000000 12 H 2.839374 0.000000 13 H 2.315445 1.811140 0.000000 14 H 4.280424 2.482319 2.585523 0.000000 15 C 2.774487 4.502108 3.161327 4.391783 0.000000 16 C 2.901631 3.969050 3.125855 3.523758 1.508362 17 C 3.534894 3.488701 2.614074 2.245850 2.409293 18 C 3.715372 3.878203 2.385570 2.897732 2.288307 19 H 3.887985 4.967165 4.230561 4.238926 2.169689 20 H 4.624057 4.380840 3.655574 2.583940 3.181079 21 O 3.326522 4.456438 2.782551 4.101069 1.401526 22 O 3.080092 5.359761 4.041238 5.563813 1.220596 23 O 4.638884 4.348767 2.866965 3.164260 3.407446 16 17 18 19 20 16 C 0.000000 17 C 1.543129 0.000000 18 C 2.411722 1.511195 0.000000 19 H 1.124568 2.212781 3.175938 0.000000 20 H 2.226968 1.123788 2.152047 2.374535 0.000000 21 O 2.399516 2.399641 1.401114 3.147898 3.140575 22 O 2.508252 3.621369 3.406893 2.908007 4.349222 23 O 3.622844 2.510159 1.220399 4.331007 2.866647 21 22 23 21 O 0.000000 22 O 2.221315 0.000000 23 O 2.222489 4.422345 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 2.315552 -0.775472 -0.636167 2 6 0 2.360966 0.567548 -0.716088 3 6 0 1.204031 1.261267 -0.051225 4 6 0 1.147096 0.775986 1.393695 5 6 0 0.919717 -0.730469 1.433237 6 6 0 1.103525 -1.335644 0.041741 7 1 0 1.247376 2.373447 -0.107286 8 1 0 3.141388 1.159240 -1.202160 9 1 0 3.059662 -1.462749 -1.052641 10 1 0 2.131033 1.016087 1.880273 11 1 0 0.353430 1.319705 1.963041 12 1 0 1.625960 -1.211211 2.155859 13 1 0 -0.125087 -0.938516 1.782091 14 1 0 1.090848 -2.448657 0.071563 15 6 0 -1.367577 1.179755 -0.208671 16 6 0 -0.072370 0.747485 -0.849560 17 6 0 -0.132978 -0.794302 -0.827991 18 6 0 -1.464416 -1.106378 -0.184877 19 1 0 -0.013306 1.135959 -1.903246 20 1 0 -0.121316 -1.235749 -1.861377 21 8 0 -2.143889 0.070928 0.154808 22 8 0 -1.856116 2.270492 0.039275 23 8 0 -2.058903 -2.147198 0.044583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869025 0.8943335 0.6710192 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 474.2348850218 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) = -0.153751284181 A.U. after 13 cycles Convg = 0.3235D-08 -V/T = 0.9968 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 0.000984613 -0.000108167 0.000134954 2 6 -0.001400950 0.000521756 -0.003346198 3 6 -0.008636891 -0.029736187 0.006160792 4 6 -0.000850777 0.002690090 0.000790494 5 6 0.000685564 0.003042260 0.001699339 6 6 0.017032489 -0.033294211 0.001938061 7 1 0.000315629 0.000224986 0.000921968 8 1 -0.000474781 0.000549106 -0.000384876 9 1 0.000487140 0.000543537 -0.000755824 10 1 0.000843824 -0.000897048 -0.000991822 11 1 -0.000259342 -0.002033163 -0.000112723 12 1 -0.000042903 -0.000171746 0.000439636 13 1 -0.002052231 0.001241389 -0.001923706 14 1 -0.000348153 -0.000940015 0.000113584 15 6 -0.000485777 0.000892284 -0.001093911 16 6 0.005184246 0.023522876 -0.000379518 17 6 -0.012134156 0.025446207 -0.001479004 18 6 0.001655814 -0.001560892 0.002245113 19 1 -0.000418221 0.001734517 -0.003814585 20 1 0.000413147 0.005539047 -0.002627949 21 8 -0.000061482 0.001326381 0.002135403 22 8 -0.001537288 -0.000009879 0.000763907 23 8 0.001100486 0.001476870 -0.000433134 ------------------------------------------------------------------- Cartesian Forces: Max 0.033294211 RMS 0.007530660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016539525 RMS 0.002320810 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= -1.83D-03 DEPred=-1.58D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 5.0454D+00 1.4057D+00 Trust test= 1.16D+00 RLast= 4.69D-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 --- 0.00455 0.00963 0.01405 0.01812 0.02455 Eigenvalues --- 0.02663 0.02932 0.03035 0.03276 0.03514 Eigenvalues --- 0.03831 0.04102 0.04494 0.04615 0.04967 Eigenvalues --- 0.05112 0.05303 0.05555 0.06188 0.06886 Eigenvalues --- 0.06999 0.07515 0.07680 0.08081 0.08184 Eigenvalues --- 0.08896 0.09348 0.10302 0.11070 0.11232 Eigenvalues --- 0.12725 0.13267 0.14442 0.15874 0.17612 Eigenvalues --- 0.18389 0.20895 0.25042 0.26315 0.26829 Eigenvalues --- 0.27564 0.27929 0.29271 0.31033 0.31208 Eigenvalues --- 0.31388 0.32064 0.32413 0.33151 0.33654 Eigenvalues --- 0.33697 0.33785 0.34120 0.38223 0.38665 Eigenvalues --- 0.42587 0.44096 0.51907 0.62441 0.99033 Eigenvalues --- 1.125681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29524099D-03 EMin= 4.54795434D-03 Quartic linear search produced a step of 0.46228. Iteration 1 RMS(Cart)= 0.02991280 RMS(Int)= 0.00087035 Iteration 2 RMS(Cart)= 0.00087968 RMS(Int)= 0.00038614 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00038614 Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00003358 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00003748 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00004212 Iteration 4 RMS(Cart)= 0.00000511 RMS(Int)= 0.00004513 Iteration 5 RMS(Cart)= 0.00000277 RMS(Int)= 0.00004689 Iteration 6 RMS(Cart)= 0.00000152 RMS(Int)= 0.00004790 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54388 -0.00425 0.01067 -0.01478 -0.00435 2.53953 R2 2.82977 0.00039 -0.00378 -0.00704 -0.01084 2.81894 R3 2.06966 -0.00067 0.00167 -0.00295 -0.00129 2.06837 R4 5.22717 -0.00433 0.02355 0.01247 0.03597 5.26314 R5 2.84200 -0.00157 -0.00546 -0.01226 -0.01798 2.82403 R6 2.06614 -0.00030 0.00123 -0.00170 -0.00048 2.06567 R7 5.13004 -0.00316 0.03061 0.03247 0.06327 5.19331 R8 2.88239 0.00035 -0.00174 0.00098 -0.00079 2.88160 R9 2.10598 0.00035 0.00070 0.00149 0.00218 2.10816 R10 3.00610 -0.01616 0.00000 0.00000 0.00000 3.00609 R11 4.19485 -0.00811 0.00398 -0.00671 -0.00263 4.19222 R12 2.88000 -0.00289 0.00120 0.00060 0.00225 2.88225 R13 2.12335 -0.00086 0.00067 -0.00291 -0.00224 2.12111 R14 2.11252 0.00057 0.00039 0.00311 0.00351 2.11602 R15 2.88843 0.00063 -0.00013 -0.00239 -0.00253 2.88590 R16 2.11453 -0.00021 0.00307 0.00002 0.00309 2.11763 R17 2.11835 -0.00148 -0.00472 0.00120 -0.00329 2.11505 R18 2.10418 0.00044 -0.00021 0.00149 0.00128 2.10546 R19 3.03442 -0.01654 0.00000 0.00000 0.00000 3.03443 R20 4.28100 -0.00891 0.00469 -0.01359 -0.00898 4.27202 R21 4.50807 -0.00379 0.01653 0.01703 0.03375 4.54183 R22 2.85039 -0.00158 0.00323 -0.00484 -0.00187 2.84852 R23 2.64850 -0.00161 -0.00096 -0.00448 -0.00579 2.64271 R24 2.30659 -0.00170 -0.00029 -0.00161 -0.00190 2.30469 R25 2.91609 0.00019 -0.00515 -0.01080 -0.01594 2.90015 R26 2.12513 0.00258 0.00119 -0.00998 -0.00861 2.11652 R27 2.85575 -0.00104 0.00376 -0.00835 -0.00444 2.85131 R28 2.12365 0.00288 0.00392 -0.00901 -0.00488 2.11877 R29 2.64772 -0.00169 0.00111 -0.00611 -0.00499 2.64273 R30 2.30622 -0.00136 -0.00045 -0.00145 -0.00190 2.30432 A1 2.01240 -0.00063 -0.00070 -0.00175 -0.00275 2.00965 A2 2.19022 -0.00033 -0.00291 -0.00107 -0.00406 2.18616 A3 1.74105 0.00076 -0.00077 0.00020 -0.00056 1.74049 A4 2.07981 0.00092 0.00417 0.00309 0.00735 2.08716 A5 1.90255 0.00006 0.01515 0.01254 0.02770 1.93024 A6 1.99106 -0.00044 0.00051 0.00511 0.00525 1.99630 A7 2.20233 -0.00052 -0.00534 -0.00558 -0.01110 2.19123 A8 1.77762 0.00031 0.00079 -0.00066 0.00048 1.77810 A9 2.08979 0.00097 0.00502 0.00046 0.00563 2.09543 A10 1.89289 0.00037 0.01926 0.01448 0.03363 1.92652 A11 1.87627 -0.00187 0.01068 0.00020 0.01161 1.88788 A12 1.99126 -0.00051 0.00173 -0.00484 -0.00331 1.98794 A13 1.81977 0.00189 0.00664 0.01436 0.02151 1.84128 A14 1.94616 -0.00021 0.00175 0.00389 0.00506 1.95123 A15 1.92059 0.00088 -0.01896 -0.01119 -0.03078 1.88981 A16 2.42176 0.00206 -0.01945 -0.01317 -0.03415 2.38761 A17 1.90529 -0.00001 -0.00224 -0.00235 -0.00490 1.90038 A18 1.60650 -0.00127 -0.00596 -0.00564 -0.01195 1.59455 A19 1.92264 0.00012 0.00252 -0.00008 0.00073 1.92337 A20 1.88552 -0.00074 0.00419 0.00900 0.01343 1.89895 A21 1.93288 0.00042 -0.00326 -0.01077 -0.01342 1.91946 A22 1.90777 0.00100 0.00082 0.00857 0.00985 1.91762 A23 1.94081 -0.00096 0.00104 -0.00797 -0.00661 1.93420 A24 1.87258 0.00019 -0.00532 0.00212 -0.00338 1.86920 A25 1.92816 -0.00186 0.00293 -0.00064 0.00141 1.92957 A26 1.92545 0.00137 -0.00505 0.00544 0.00041 1.92586 A27 1.90772 0.00004 0.00715 0.00328 0.01152 1.91924 A28 1.91975 0.00088 -0.00372 0.00079 -0.00220 1.91755 A29 1.89855 0.00102 0.00561 -0.00877 -0.00418 1.89437 A30 1.88342 -0.00145 -0.00673 -0.00028 -0.00718 1.87624 A31 1.94052 -0.00168 -0.00169 -0.01303 -0.01456 1.92596 A32 1.97715 -0.00032 0.00248 0.00131 0.00364 1.98080 A33 1.82550 0.00118 0.00469 0.01076 0.01566 1.84115 A34 1.94982 -0.00097 0.00103 0.00060 0.00172 1.95154 A35 1.84108 0.00216 -0.00614 0.00754 0.00091 1.84200 A36 2.32171 0.00338 -0.00629 0.00796 0.00118 2.32288 A37 1.92061 0.00000 -0.00076 -0.00608 -0.00674 1.91387 A38 1.63125 -0.00140 -0.00347 -0.00640 -0.00987 1.62139 A39 1.85432 -0.00363 -0.01470 -0.00927 -0.02473 1.82959 A40 1.93809 -0.00017 0.00134 -0.00219 -0.00129 1.93680 A41 2.32690 0.00023 -0.00161 0.00084 -0.00059 2.32631 A42 2.01818 -0.00006 0.00039 0.00126 0.00183 2.02001 A43 1.96406 -0.00079 -0.00327 -0.00868 -0.01176 1.95230 A44 1.92538 0.00041 0.00123 -0.00329 -0.00279 1.92259 A45 1.82004 0.00006 0.00040 0.00052 0.00092 1.82096 A46 1.92219 -0.00210 -0.00612 0.00707 0.00055 1.92275 A47 1.93939 -0.00067 0.00571 0.00407 0.01052 1.94991 A48 1.89037 0.00067 0.00274 0.00196 0.00467 1.89504 A49 1.95879 -0.00004 -0.00072 -0.00491 -0.00556 1.95322 A50 1.82026 -0.00052 -0.00020 0.00183 0.00127 1.82152 A51 1.95975 -0.00057 0.00665 0.00033 0.00712 1.96687 A52 1.89584 -0.00229 -0.00951 0.00596 -0.00339 1.89245 A53 1.41184 0.00090 0.00195 0.00528 0.00663 1.41847 A54 1.58404 -0.00128 0.01510 0.00894 0.02414 1.60818 A55 1.75023 -0.00042 -0.00238 -0.02142 -0.02335 1.72687 A56 1.93576 0.00000 0.00090 -0.00103 -0.00031 1.93545 A57 2.32584 0.00003 -0.00041 0.00187 0.00160 2.32744 A58 2.02062 0.00000 -0.00088 -0.00036 -0.00140 2.01922 A59 1.11949 -0.00370 -0.00944 -0.00639 -0.01593 1.10356 A60 1.08882 -0.00320 -0.00746 0.00087 -0.00652 1.08230 A61 1.91059 0.00063 -0.00195 0.00077 -0.00148 1.90910 D1 0.04383 -0.00046 0.00049 -0.00648 -0.00609 0.03774 D2 -3.10169 0.00106 -0.01614 -0.00895 -0.02497 -3.12666 D3 -0.94347 0.00152 0.00847 0.00715 0.01583 -0.92764 D4 -3.13998 -0.00151 0.01265 0.00113 0.01366 -3.12631 D5 -0.00231 0.00001 -0.00398 -0.00135 -0.00522 -0.00753 D6 2.15590 0.00048 0.02062 0.01476 0.03558 2.19148 D7 1.01562 -0.00211 -0.00574 -0.01577 -0.02173 0.99389 D8 -2.12990 -0.00058 -0.02237 -0.01825 -0.04061 -2.17051 D9 0.02831 -0.00012 0.00223 -0.00214 0.00019 0.02850 D10 -0.94855 -0.00348 -0.00102 -0.01366 -0.01411 -0.96265 D11 3.12188 -0.00051 -0.00301 -0.00476 -0.00738 3.11450 D12 1.03028 -0.00110 -0.00640 -0.00502 -0.01141 1.01888 D13 2.23241 -0.00247 -0.01207 -0.02066 -0.03238 2.20003 D14 0.01965 0.00049 -0.01406 -0.01176 -0.02565 -0.00600 D15 -2.07195 -0.00009 -0.01746 -0.01201 -0.02967 -2.10162 D16 -1.27037 -0.00075 0.00594 0.00562 0.01195 -1.25842 D17 2.69114 -0.00087 0.00170 -0.00021 0.00129 2.69243 D18 0.96246 0.00277 -0.00764 0.00610 -0.00171 0.96075 D19 3.13017 0.00075 0.00356 0.00796 0.01140 3.14157 D20 -1.07617 0.00170 0.00603 0.01184 0.01771 -1.05846 D21 -2.17548 0.00136 0.00761 0.00841 0.01607 -2.15941 D22 -0.00778 -0.00067 0.01882 0.01027 0.02919 0.02141 D23 2.06908 0.00028 0.02129 0.01416 0.03550 2.10457 D24 1.20810 0.00134 -0.00728 0.00063 -0.00739 1.20070 D25 -2.72051 0.00115 -0.00167 0.00244 0.00107 -2.71944 D26 -1.06552 -0.00222 0.02211 0.02538 0.04786 -1.01766 D27 1.01727 -0.00139 0.02702 0.04116 0.06859 1.08586 D28 3.06331 -0.00137 0.02127 0.04302 0.06483 3.12814 D29 3.02286 -0.00011 0.01143 0.02877 0.04021 3.06307 D30 -1.17753 0.00073 0.01634 0.04454 0.06094 -1.11659 D31 0.86851 0.00075 0.01059 0.04640 0.05718 0.92569 D32 0.90598 -0.00056 0.02650 0.03679 0.06364 0.96962 D33 2.98877 0.00028 0.03141 0.05257 0.08437 3.07314 D34 -1.24838 0.00030 0.02565 0.05442 0.08061 -1.16776 D35 0.91963 0.00030 0.04412 0.04825 0.09100 1.01063 D36 3.00242 0.00113 0.04903 0.06403 0.11173 3.11415 D37 -1.23473 0.00115 0.04328 0.06589 0.10797 -1.12675 D38 2.99958 -0.00072 -0.00747 -0.01696 -0.02452 2.97505 D39 0.97500 -0.00056 -0.00676 -0.01016 -0.01677 0.95823 D40 0.99195 0.00006 -0.01497 -0.01963 -0.03478 0.95717 D41 -1.03263 0.00021 -0.01426 -0.01282 -0.02703 -1.05966 D42 -1.14920 -0.00024 -0.00281 -0.01569 -0.01865 -1.16785 D43 3.10941 -0.00009 -0.00210 -0.00888 -0.01090 3.09851 D44 0.20243 -0.00121 -0.02564 -0.04224 -0.06841 0.13402 D45 2.32884 -0.00042 -0.03175 -0.03803 -0.06996 2.25888 D46 -1.88607 -0.00135 -0.03859 -0.03311 -0.07144 -1.95750 D47 -1.86677 -0.00098 -0.03272 -0.05841 -0.09148 -1.95824 D48 0.25964 -0.00019 -0.03883 -0.05420 -0.09303 0.16661 D49 2.32792 -0.00112 -0.04567 -0.04927 -0.09450 2.23342 D50 2.35216 -0.00126 -0.02731 -0.06157 -0.08945 2.26270 D51 -1.80462 -0.00047 -0.03342 -0.05736 -0.09100 -1.89562 D52 0.26366 -0.00140 -0.04026 -0.05244 -0.09248 0.17118 D53 0.76742 0.00347 0.01630 0.03794 0.05423 0.82165 D54 2.99509 0.00091 0.01908 0.02973 0.04888 3.04397 D55 -1.20159 0.00171 0.01492 0.02736 0.04224 -1.15934 D56 -1.23854 0.00054 0.00858 0.02733 0.03582 -1.20272 D57 -1.36235 0.00238 0.02319 0.03101 0.05424 -1.30810 D58 0.86532 -0.00017 0.02597 0.02279 0.04889 0.91421 D59 2.95183 0.00062 0.02181 0.02043 0.04226 2.99409 D60 2.91488 -0.00054 0.01547 0.02039 0.03584 2.95071 D61 2.86144 0.00303 0.03014 0.03609 0.06662 2.92806 D62 -1.19407 0.00048 0.03292 0.02788 0.06127 -1.13281 D63 0.89244 0.00127 0.02876 0.02551 0.05464 0.94707 D64 0.85548 0.00010 0.02243 0.02548 0.04822 0.90369 D65 1.61434 -0.00001 -0.01692 -0.02803 -0.04492 1.56943 D66 -0.49231 0.00161 -0.02791 -0.02389 -0.05105 -0.54336 D67 -2.57454 0.00081 -0.02281 -0.01975 -0.04208 -2.61662 D68 -1.00693 0.00053 0.00176 0.00757 0.00933 -0.99760 D69 -3.00696 0.00078 0.00075 0.00688 0.00807 -2.99889 D70 1.04142 0.00011 -0.00069 0.00100 0.00034 1.04176 D71 -0.95861 0.00036 -0.00170 0.00031 -0.00091 -0.95953 D72 -3.13604 0.00022 -0.00353 0.00289 -0.00069 -3.13672 D73 1.14711 0.00047 -0.00454 0.00219 -0.00194 1.14517 D74 -0.02556 0.00064 0.02275 0.02546 0.04776 0.02219 D75 -1.96397 0.00047 0.02461 0.02824 0.05211 -1.91186 D76 2.28798 0.00077 0.02265 0.02898 0.05129 2.33927 D77 -2.09598 -0.00095 -0.01954 -0.00245 -0.02140 -2.11738 D78 -0.00911 -0.00084 -0.01953 -0.01068 -0.03031 -0.03942 D79 2.07298 -0.00263 -0.01563 -0.00209 -0.01712 2.05586 D80 1.05350 0.00041 -0.02852 0.01268 -0.01555 1.03794 D81 3.14037 0.00053 -0.02852 0.00445 -0.02447 3.11591 D82 -1.06072 -0.00127 -0.02462 0.01304 -0.01128 -1.07200 D83 0.00740 0.00021 0.02517 0.00915 0.03429 0.04169 D84 -3.14056 -0.00089 0.03238 -0.00306 0.02956 -3.11100 D85 0.03070 0.00040 0.00360 0.00000 0.00362 0.03432 D86 2.11996 0.00039 0.00398 -0.00377 0.00009 2.12005 D87 -2.11380 -0.00293 -0.00411 0.00457 0.00038 -2.11342 D88 -2.08213 0.00109 0.00660 0.01171 0.01843 -2.06370 D89 0.00712 0.00108 0.00698 0.00794 0.01491 0.02203 D90 2.05655 -0.00224 -0.00111 0.01628 0.01520 2.07175 D91 2.13066 0.00387 0.01075 0.00101 0.01191 2.14256 D92 -2.06327 0.00387 0.01113 -0.00277 0.00838 -2.05489 D93 -0.01384 0.00054 0.00304 0.00558 0.00867 -0.00517 D94 2.73295 0.00102 -0.00515 -0.00939 -0.01502 2.71793 D95 -1.54242 -0.00056 -0.00492 -0.00215 -0.00734 -1.54976 D96 0.51530 0.00046 -0.00677 -0.01405 -0.02086 0.49444 D97 2.03918 -0.00058 0.01023 -0.00211 0.00793 2.04711 D98 -1.15299 0.00020 -0.00534 0.01063 0.00523 -1.14777 D99 -1.52715 -0.00001 -0.00956 -0.01503 -0.02439 -1.55154 D100 -0.00326 -0.00104 0.00745 -0.00309 0.00439 0.00113 D101 3.08775 -0.00026 -0.00813 0.00965 0.00169 3.08944 D102 2.66301 0.00205 -0.01252 -0.01930 -0.03169 2.63133 D103 -2.09629 0.00102 0.00448 -0.00736 -0.00290 -2.09919 D104 0.99472 0.00180 -0.01109 0.00538 -0.00560 0.98912 D105 1.54776 0.00023 0.00723 0.00274 0.01035 1.55811 D106 -2.73155 -0.00211 0.00503 0.00877 0.01382 -2.71773 D107 1.40324 0.00102 -0.01237 0.00555 -0.00753 1.39571 D108 -0.00240 0.00055 -0.02025 -0.00360 -0.02388 -0.02629 D109 -3.10310 -0.00008 -0.00766 -0.01398 -0.02179 -3.12489 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.226673 0.001800 NO RMS Displacement 0.030149 0.001200 NO Predicted change in Energy=-8.949285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794044 0.589549 1.251754 2 6 0 0.542653 0.726608 1.272092 3 6 0 1.241049 0.139338 0.088612 4 6 0 0.635031 0.747941 -1.171388 5 6 0 -0.863635 0.469225 -1.222611 6 6 0 -1.336237 -0.164126 0.084184 7 1 0 2.350072 0.257592 0.113655 8 1 0 1.117716 1.233840 2.051126 9 1 0 -1.479308 0.963900 2.018751 10 1 0 0.817014 1.855492 -1.161758 11 1 0 1.147354 0.338022 -2.078766 12 1 0 -1.429930 1.417283 -1.412975 13 1 0 -1.093025 -0.234238 -2.062382 14 1 0 -2.443546 -0.284989 0.109000 15 6 0 1.330123 -2.107794 -1.148588 16 6 0 0.887963 -1.411544 0.113120 17 6 0 -0.633966 -1.607024 0.141547 18 6 0 -0.929246 -2.426332 -1.090590 19 1 0 1.382304 -1.876409 1.004164 20 1 0 -0.979596 -2.181342 1.040324 21 8 0 0.245309 -2.708304 -1.795316 22 8 0 2.414552 -2.253221 -1.687346 23 8 0 -1.949686 -2.912969 -1.547542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343859 0.000000 3 C 2.386879 1.494411 0.000000 4 C 2.817615 2.445318 1.524879 0.000000 5 C 2.478266 2.875315 2.501565 1.525223 0.000000 6 C 1.491717 2.394736 2.595094 2.508829 1.527154 7 H 3.360197 2.197433 1.115591 2.198441 3.486877 8 H 2.170007 1.093103 2.250467 3.294491 3.902274 9 H 1.094537 2.168440 3.435939 3.833282 3.336193 10 H 3.165937 2.696902 2.165275 1.122443 2.179455 11 H 3.863244 3.427085 2.178482 1.119752 2.189587 12 H 2.861865 3.402601 3.319945 2.184135 1.120599 13 H 3.428048 3.836324 3.195972 2.178239 1.119238 14 H 2.188963 3.360579 3.709003 3.490554 2.199578 15 C 4.189199 3.809676 2.566749 2.939200 3.385126 16 C 2.851317 2.456450 1.590757 2.525334 2.896475 17 C 2.466398 2.847525 2.562863 2.979935 2.494891 18 C 3.821046 4.205922 3.561371 3.539703 2.899307 19 H 3.298293 2.748180 2.218428 3.489793 3.937609 20 H 2.785134 3.290460 3.350011 4.009911 3.487094 21 O 4.608766 4.614761 3.556649 3.533667 3.413860 22 O 5.197570 4.598005 3.202417 3.527022 4.286514 23 O 4.630248 5.235323 4.708967 4.497167 3.567116 6 7 8 9 10 6 C 0.000000 7 H 3.710470 0.000000 8 H 3.441664 2.495106 0.000000 9 H 2.243984 4.335021 2.611215 0.000000 10 H 3.204328 2.555432 3.286259 4.022893 0.000000 11 H 3.331476 2.501941 4.226035 4.907211 1.803536 12 H 2.179705 4.238383 4.303968 3.461898 2.303018 13 H 2.161438 4.102676 4.895260 4.270878 2.970916 14 H 1.114161 4.824229 4.331429 2.477222 4.102162 15 C 3.522364 2.868554 4.631393 5.230702 3.996385 16 C 2.550285 2.218959 3.287356 3.857219 3.507688 17 C 1.605749 3.518814 3.845177 3.293653 3.974036 18 C 2.581339 4.405403 5.239970 4.632952 4.624771 19 H 3.341967 2.506699 3.292382 4.157591 4.351765 20 H 2.260654 4.230107 4.133268 3.331603 4.936902 21 O 3.536475 4.107400 5.576442 5.568348 4.642895 22 O 4.644465 3.090622 5.274234 6.264756 4.439582 23 O 3.254994 5.594636 6.289307 5.288650 5.526453 11 12 13 14 15 11 H 0.000000 12 H 2.872364 0.000000 13 H 2.312368 1.806310 0.000000 14 H 4.250767 2.498310 2.557613 0.000000 15 C 2.623100 4.484859 3.196385 4.375468 0.000000 16 C 2.816493 3.962809 3.169097 3.516830 1.507374 17 C 3.447622 3.492353 2.636775 2.241297 2.402679 18 C 3.595888 3.889471 2.403430 2.884002 2.282450 19 H 3.803073 4.959801 4.269389 4.239228 2.165780 20 H 4.538704 4.378536 3.664815 2.570343 3.183010 21 O 3.189692 4.469125 2.825503 4.090087 1.398460 22 O 2.910935 5.322398 4.064485 5.540930 1.219588 23 O 4.521371 4.363409 2.859113 3.145521 3.400679 16 17 18 19 20 16 C 0.000000 17 C 1.534695 0.000000 18 C 2.404363 1.508846 0.000000 19 H 1.120014 2.209530 3.167598 0.000000 20 H 2.222627 1.121205 2.145542 2.381778 0.000000 21 O 2.395145 2.395283 1.398473 3.133991 3.133519 22 O 2.506107 3.613292 3.401040 2.907189 4.354950 23 O 3.614461 2.507914 1.219393 4.322941 2.858917 21 22 23 21 O 0.000000 22 O 2.219093 0.000000 23 O 2.218397 4.416038 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 2.327791 -0.778300 -0.603141 2 6 0 2.371166 0.561990 -0.690889 3 6 0 1.202699 1.258800 -0.072498 4 6 0 1.085161 0.796142 1.375738 5 6 0 0.915777 -0.718578 1.432652 6 6 0 1.104430 -1.331689 0.046757 7 1 0 1.246862 2.370831 -0.149828 8 1 0 3.177828 1.143369 -1.144947 9 1 0 3.094263 -1.461442 -0.982413 10 1 0 2.014691 1.097132 1.928239 11 1 0 0.224819 1.311832 1.873451 12 1 0 1.650886 -1.166097 2.150345 13 1 0 -0.110470 -0.974870 1.798475 14 1 0 1.084447 -2.445163 0.080395 15 6 0 -1.358753 1.172760 -0.213080 16 6 0 -0.072601 0.737642 -0.867804 17 6 0 -0.127891 -0.795642 -0.832144 18 6 0 -1.456384 -1.107467 -0.188335 19 1 0 -0.022702 1.126336 -1.917022 20 1 0 -0.114058 -1.252901 -1.855777 21 8 0 -2.142186 0.067747 0.134581 22 8 0 -1.835397 2.263928 0.050660 23 8 0 -2.046785 -2.147047 0.051702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942399 0.9018078 0.6746485 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 475.0998098632 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) = -0.154774303894 A.U. after 12 cycles Convg = 0.5415D-08 -V/T = 0.9967 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 -0.001267852 0.000456413 0.003224240 2 6 -0.000398045 0.003080070 0.000835677 3 6 -0.004175082 -0.031271428 0.000957747 4 6 -0.000802016 0.003335479 -0.001849187 5 6 -0.000188144 0.004835184 0.000317241 6 6 0.014212257 -0.034254434 -0.000491264 7 1 -0.000030336 0.000582951 0.000308054 8 1 0.000606030 0.000151351 0.000157503 9 1 -0.000266836 0.000158269 -0.000276000 10 1 0.000072059 -0.000935273 -0.000042383 11 1 -0.000383584 -0.001243196 -0.000118773 12 1 0.000586147 -0.000589827 0.000799581 13 1 -0.000952051 0.000504743 -0.002828628 14 1 -0.000230364 -0.000608872 0.000073540 15 6 0.001234788 -0.000398492 0.000461126 16 6 0.008416921 0.026284290 0.001249125 17 6 -0.016827092 0.026598257 0.000297735 18 6 0.000183400 -0.002368578 0.002264299 19 1 0.000290618 0.000509738 -0.001340342 20 1 0.000245276 0.004671642 -0.000717957 21 8 0.000195827 0.000434471 -0.001561199 22 8 0.001061142 -0.000382667 -0.000507082 23 8 -0.001583063 0.000449909 -0.001213052 ------------------------------------------------------------------- Cartesian Forces: Max 0.034254434 RMS 0.007845608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016604355 RMS 0.002296470 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= -1.02D-03 DEPred=-8.95D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 5.0454D+00 1.4059D+00 Trust test= 1.14D+00 RLast= 4.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00359 0.00956 0.01457 0.01774 0.02510 Eigenvalues --- 0.02648 0.02908 0.03028 0.03206 0.03502 Eigenvalues --- 0.03858 0.04108 0.04530 0.04706 0.04982 Eigenvalues --- 0.05109 0.05294 0.05563 0.06218 0.06763 Eigenvalues --- 0.06932 0.07443 0.07686 0.07842 0.08223 Eigenvalues --- 0.08760 0.09176 0.10278 0.10872 0.11084 Eigenvalues --- 0.12736 0.13255 0.14199 0.16016 0.17645 Eigenvalues --- 0.18417 0.21442 0.25039 0.25937 0.26731 Eigenvalues --- 0.27534 0.27871 0.29559 0.30970 0.31220 Eigenvalues --- 0.31394 0.31944 0.32487 0.33335 0.33655 Eigenvalues --- 0.33714 0.33769 0.34006 0.38310 0.38556 Eigenvalues --- 0.43073 0.47908 0.53567 0.63295 0.99031 Eigenvalues --- 1.141281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.07028849D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28650 -0.28650 Iteration 1 RMS(Cart)= 0.02089666 RMS(Int)= 0.00042451 Iteration 2 RMS(Cart)= 0.00043926 RMS(Int)= 0.00016598 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016598 Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001385 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00001461 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53953 -0.00005 -0.00125 0.00561 0.00426 2.54379 R2 2.81894 0.00385 -0.00310 0.00693 0.00374 2.82267 R3 2.06837 0.00003 -0.00037 -0.00014 -0.00051 2.06787 R4 5.26314 -0.00416 0.01030 -0.00551 0.00484 5.26798 R5 2.82403 0.00319 -0.00515 0.00545 0.00023 2.82426 R6 2.06567 0.00050 -0.00014 0.00149 0.00135 2.06702 R7 5.19331 -0.00238 0.01813 0.01656 0.03473 5.22804 R8 2.88160 0.00264 -0.00023 0.00986 0.00971 2.89131 R9 2.10816 0.00004 0.00063 -0.00005 0.00058 2.10874 R10 3.00609 -0.01615 0.00000 0.00000 0.00000 3.00609 R11 4.19222 -0.00703 -0.00075 -0.00941 -0.01006 4.18216 R12 2.88225 -0.00152 0.00064 -0.00119 -0.00034 2.88191 R13 2.12111 -0.00091 -0.00064 -0.00353 -0.00417 2.11694 R14 2.11602 0.00038 0.00100 0.00202 0.00303 2.11905 R15 2.88590 0.00293 -0.00072 0.00339 0.00255 2.88845 R16 2.11763 -0.00093 0.00089 -0.00299 -0.00210 2.11553 R17 2.11505 0.00005 -0.00094 0.00652 0.00567 2.12072 R18 2.10546 0.00030 0.00037 0.00075 0.00112 2.10658 R19 3.03443 -0.01660 0.00000 0.00000 0.00000 3.03442 R20 4.27202 -0.00836 -0.00257 -0.01916 -0.02173 4.25029 R21 4.54183 -0.00296 0.00967 0.01529 0.02510 4.56693 R22 2.84852 0.00128 -0.00054 0.00151 0.00092 2.84944 R23 2.64271 0.00172 -0.00166 0.00227 0.00047 2.64318 R24 2.30469 0.00121 -0.00055 0.00102 0.00047 2.30516 R25 2.90015 0.00559 -0.00457 0.00561 0.00105 2.90121 R26 2.11652 0.00418 -0.00247 -0.00429 -0.00672 2.10980 R27 2.85131 0.00213 -0.00127 0.00182 0.00059 2.85189 R28 2.11877 0.00432 -0.00140 -0.00386 -0.00519 2.11358 R29 2.64273 0.00184 -0.00143 0.00594 0.00447 2.64720 R30 2.30432 0.00160 -0.00054 0.00059 0.00005 2.30437 A1 2.00965 -0.00106 -0.00079 -0.00597 -0.00693 2.00273 A2 2.18616 0.00013 -0.00116 0.00464 0.00339 2.18954 A3 1.74049 0.00107 -0.00016 0.00388 0.00362 1.74411 A4 2.08716 0.00092 0.00211 0.00157 0.00375 2.09091 A5 1.93024 -0.00044 0.00793 0.00622 0.01415 1.94439 A6 1.99630 -0.00097 0.00150 0.00215 0.00348 1.99978 A7 2.19123 0.00010 -0.00318 -0.00025 -0.00346 2.18777 A8 1.77810 0.00057 0.00014 0.00034 0.00064 1.77874 A9 2.09543 0.00090 0.00161 -0.00188 -0.00012 2.09531 A10 1.92652 -0.00023 0.00963 0.00549 0.01505 1.94156 A11 1.88788 -0.00122 0.00333 0.00118 0.00472 1.89260 A12 1.98794 -0.00067 -0.00095 -0.00462 -0.00564 1.98230 A13 1.84128 0.00106 0.00616 0.00767 0.01403 1.85531 A14 1.95123 -0.00024 0.00145 -0.00046 0.00099 1.95222 A15 1.88981 0.00108 -0.00882 -0.00482 -0.01396 1.87585 A16 2.38761 0.00251 -0.00978 -0.00428 -0.01468 2.37294 A17 1.90038 0.00017 -0.00140 0.00136 -0.00014 1.90025 A18 1.59455 -0.00117 -0.00342 -0.00192 -0.00538 1.58917 A19 1.92337 0.00035 0.00021 -0.00093 -0.00166 1.92172 A20 1.89895 -0.00085 0.00385 0.00391 0.00800 1.90695 A21 1.91946 0.00051 -0.00385 -0.00808 -0.01177 1.90768 A22 1.91762 0.00070 0.00282 0.00645 0.00948 1.92710 A23 1.93420 -0.00105 -0.00190 -0.00608 -0.00783 1.92637 A24 1.86920 0.00033 -0.00097 0.00508 0.00406 1.87326 A25 1.92957 -0.00131 0.00040 0.00223 0.00204 1.93161 A26 1.92586 0.00109 0.00012 0.00313 0.00337 1.92924 A27 1.91924 -0.00028 0.00330 -0.00450 -0.00073 1.91851 A28 1.91755 0.00065 -0.00063 -0.00120 -0.00153 1.91602 A29 1.89437 0.00091 -0.00120 -0.00473 -0.00615 1.88822 A30 1.87624 -0.00105 -0.00206 0.00498 0.00281 1.87905 A31 1.92596 -0.00096 -0.00417 -0.00628 -0.01048 1.91548 A32 1.98080 -0.00066 0.00104 0.00021 0.00119 1.98198 A33 1.84115 0.00064 0.00449 0.00509 0.00971 1.85087 A34 1.95154 -0.00089 0.00049 -0.00065 -0.00001 1.95153 A35 1.84200 0.00204 0.00026 0.00715 0.00717 1.84917 A36 2.32288 0.00363 0.00034 0.01088 0.01096 2.33385 A37 1.91387 0.00015 -0.00193 -0.00468 -0.00658 1.90730 A38 1.62139 -0.00141 -0.00283 -0.00637 -0.00915 1.61224 A39 1.82959 -0.00325 -0.00709 -0.00834 -0.01582 1.81376 A40 1.93680 -0.00024 -0.00037 -0.00113 -0.00159 1.93521 A41 2.32631 0.00025 -0.00017 0.00028 0.00008 2.32638 A42 2.02001 -0.00002 0.00053 0.00108 0.00157 2.02158 A43 1.95230 -0.00082 -0.00337 -0.00004 -0.00336 1.94894 A44 1.92259 0.00026 -0.00080 -0.00408 -0.00517 1.91742 A45 1.82096 0.00008 0.00026 0.00111 0.00139 1.82235 A46 1.92275 -0.00213 0.00016 -0.00198 -0.00198 1.92077 A47 1.94991 -0.00043 0.00301 0.00973 0.01300 1.96290 A48 1.89504 0.00077 0.00134 0.00234 0.00362 1.89866 A49 1.95322 -0.00009 -0.00159 -0.00624 -0.00782 1.94540 A50 1.82152 -0.00081 0.00036 0.00052 0.00077 1.82230 A51 1.96687 -0.00044 0.00204 0.00355 0.00564 1.97251 A52 1.89245 -0.00185 -0.00097 0.01203 0.01107 1.90352 A53 1.41847 0.00079 0.00190 0.00593 0.00760 1.42607 A54 1.60818 -0.00141 0.00692 0.00254 0.00951 1.61769 A55 1.72687 -0.00025 -0.00669 -0.02149 -0.02799 1.69889 A56 1.93545 -0.00005 -0.00009 -0.00213 -0.00222 1.93323 A57 2.32744 -0.00023 0.00046 0.00139 0.00181 2.32925 A58 2.01922 0.00031 -0.00040 0.00149 0.00102 2.02024 A59 1.10356 -0.00300 -0.00456 0.00115 -0.00346 1.10010 A60 1.08230 -0.00247 -0.00187 0.00906 0.00721 1.08952 A61 1.90910 0.00102 -0.00042 0.00256 0.00209 1.91120 D1 0.03774 -0.00049 -0.00174 -0.01066 -0.01240 0.02535 D2 -3.12666 0.00078 -0.00715 -0.00987 -0.01701 3.13952 D3 -0.92764 0.00111 0.00453 -0.00171 0.00290 -0.92475 D4 -3.12631 -0.00120 0.00392 0.00191 0.00588 -3.12043 D5 -0.00753 0.00007 -0.00149 0.00270 0.00127 -0.00626 D6 2.19148 0.00040 0.01019 0.01086 0.02118 2.21266 D7 0.99389 -0.00170 -0.00623 -0.01373 -0.02004 0.97385 D8 -2.17051 -0.00043 -0.01163 -0.01294 -0.02465 -2.19516 D9 0.02850 -0.00010 0.00005 -0.00478 -0.00474 0.02376 D10 -0.96265 -0.00261 -0.00404 -0.00434 -0.00801 -0.97066 D11 3.11450 -0.00012 -0.00212 0.00147 -0.00046 3.11405 D12 1.01888 -0.00036 -0.00327 0.00374 0.00050 1.01938 D13 2.20003 -0.00194 -0.00928 -0.01619 -0.02517 2.17486 D14 -0.00600 0.00055 -0.00735 -0.01038 -0.01762 -0.02362 D15 -2.10162 0.00032 -0.00850 -0.00811 -0.01666 -2.11828 D16 -1.25842 -0.00060 0.00342 0.01202 0.01557 -1.24285 D17 2.69243 -0.00123 0.00037 0.00000 0.00019 2.69261 D18 0.96075 0.00210 -0.00049 0.00648 0.00585 0.96660 D19 3.14157 0.00037 0.00327 0.00351 0.00675 -3.13487 D20 -1.05846 0.00090 0.00507 0.00766 0.01269 -1.04577 D21 -2.15941 0.00092 0.00461 0.00572 0.01025 -2.14916 D22 0.02141 -0.00082 0.00836 0.00274 0.01115 0.03256 D23 2.10457 -0.00028 0.01017 0.00690 0.01708 2.12166 D24 1.20070 0.00128 -0.00212 -0.00103 -0.00336 1.19734 D25 -2.71944 0.00167 0.00031 0.00262 0.00309 -2.71636 D26 -1.01766 -0.00191 0.01371 0.01882 0.03267 -0.98499 D27 1.08586 -0.00137 0.01965 0.02864 0.04842 1.13428 D28 3.12814 -0.00117 0.01858 0.03246 0.05122 -3.10382 D29 3.06307 0.00002 0.01152 0.02421 0.03575 3.09882 D30 -1.11659 0.00056 0.01746 0.03403 0.05150 -1.06509 D31 0.92569 0.00076 0.01638 0.03785 0.05430 0.97999 D32 0.96962 -0.00075 0.01823 0.02594 0.04433 1.01395 D33 3.07314 -0.00020 0.02417 0.03576 0.06008 3.13322 D34 -1.16776 -0.00001 0.02310 0.03958 0.06288 -1.10488 D35 1.01063 -0.00010 0.02607 0.03257 0.05824 1.06886 D36 3.11415 0.00045 0.03201 0.04239 0.07399 -3.09505 D37 -1.12675 0.00064 0.03093 0.04621 0.07679 -1.04996 D38 2.97505 0.00028 -0.00703 -0.00124 -0.00828 2.96677 D39 0.95823 0.00050 -0.00481 -0.00006 -0.00481 0.95342 D40 0.95717 0.00065 -0.00996 -0.00418 -0.01408 0.94309 D41 -1.05966 0.00088 -0.00774 -0.00300 -0.01061 -1.07027 D42 -1.16785 0.00019 -0.00534 -0.00152 -0.00683 -1.17468 D43 3.09851 0.00042 -0.00312 -0.00034 -0.00336 3.09515 D44 0.13402 -0.00101 -0.01960 -0.03240 -0.05207 0.08195 D45 2.25888 -0.00034 -0.02004 -0.03032 -0.05035 2.20853 D46 -1.95750 -0.00113 -0.02047 -0.02505 -0.04526 -2.00277 D47 -1.95824 -0.00062 -0.02621 -0.04073 -0.06702 -2.02526 D48 0.16661 0.00005 -0.02665 -0.03866 -0.06530 0.10131 D49 2.23342 -0.00075 -0.02708 -0.03338 -0.06021 2.17321 D50 2.26270 -0.00083 -0.02563 -0.04730 -0.07311 2.18960 D51 -1.89562 -0.00016 -0.02607 -0.04523 -0.07139 -1.96701 D52 0.17118 -0.00095 -0.02650 -0.03996 -0.06630 0.10488 D53 0.82165 0.00324 0.01554 0.02997 0.04548 0.86713 D54 3.04397 0.00091 0.01400 0.02481 0.03888 3.08285 D55 -1.15934 0.00186 0.01210 0.02321 0.03535 -1.12399 D56 -1.20272 0.00080 0.01026 0.02350 0.03380 -1.16892 D57 -1.30810 0.00230 0.01554 0.02537 0.04092 -1.26718 D58 0.91421 -0.00002 0.01401 0.02021 0.03432 0.94853 D59 2.99409 0.00093 0.01211 0.01861 0.03078 3.02488 D60 2.95071 -0.00013 0.01027 0.01889 0.02924 2.97995 D61 2.92806 0.00267 0.01909 0.02279 0.04194 2.97000 D62 -1.13281 0.00035 0.01755 0.01763 0.03534 -1.09747 D63 0.94707 0.00130 0.01565 0.01603 0.03180 0.97887 D64 0.90369 0.00024 0.01381 0.01632 0.03026 0.93395 D65 1.56943 0.00068 -0.01287 -0.01494 -0.02791 1.54152 D66 -0.54336 0.00189 -0.01463 -0.01197 -0.02614 -0.56950 D67 -2.61662 0.00121 -0.01205 -0.01074 -0.02255 -2.63917 D68 -0.99760 -0.00034 0.00267 0.00155 0.00419 -0.99341 D69 -2.99889 0.00023 0.00231 0.00298 0.00544 -2.99344 D70 1.04176 -0.00022 0.00010 -0.00003 0.00002 1.04178 D71 -0.95953 0.00035 -0.00026 0.00140 0.00128 -0.95825 D72 -3.13672 -0.00002 -0.00020 0.00085 0.00062 -3.13610 D73 1.14517 0.00055 -0.00056 0.00227 0.00188 1.14705 D74 0.02219 0.00058 0.01368 0.01445 0.02805 0.05024 D75 -1.91186 0.00044 0.01493 0.01709 0.03176 -1.88010 D76 2.33927 0.00042 0.01470 0.01766 0.03231 2.37158 D77 -2.11738 -0.00025 -0.00613 0.02302 0.01716 -2.10022 D78 -0.03942 -0.00031 -0.00868 0.01880 0.01010 -0.02932 D79 2.05586 -0.00184 -0.00491 0.02991 0.02524 2.08111 D80 1.03794 0.00046 -0.00446 0.00143 -0.00288 1.03506 D81 3.11591 0.00040 -0.00701 -0.00278 -0.00994 3.10597 D82 -1.07200 -0.00114 -0.00323 0.00833 0.00521 -1.06679 D83 0.04169 -0.00022 0.00982 -0.02184 -0.01201 0.02968 D84 -3.11100 -0.00079 0.00847 -0.00440 0.00419 -3.10682 D85 0.03432 0.00007 0.00104 -0.00432 -0.00328 0.03104 D86 2.12005 -0.00009 0.00003 -0.01015 -0.01020 2.10984 D87 -2.11342 -0.00302 0.00011 0.00635 0.00646 -2.10696 D88 -2.06370 0.00085 0.00528 -0.00284 0.00251 -2.06119 D89 0.02203 0.00070 0.00427 -0.00867 -0.00442 0.01761 D90 2.07175 -0.00223 0.00435 0.00783 0.01225 2.08400 D91 2.14256 0.00356 0.00341 -0.00613 -0.00272 2.13984 D92 -2.05489 0.00340 0.00240 -0.01196 -0.00964 -2.06454 D93 -0.00517 0.00048 0.00248 0.00454 0.00702 0.00185 D94 2.71793 0.00157 -0.00430 -0.00494 -0.00946 2.70847 D95 -1.54976 0.00010 -0.00210 0.00101 -0.00117 -1.55092 D96 0.49444 0.00072 -0.00598 -0.00906 -0.01504 0.47940 D97 2.04711 -0.00049 0.00227 -0.00369 -0.00152 2.04560 D98 -1.14777 0.00031 0.00150 0.01514 0.01662 -1.13115 D99 -1.55154 0.00032 -0.00699 -0.00905 -0.01591 -1.56745 D100 0.00113 -0.00089 0.00126 -0.00368 -0.00239 -0.00126 D101 3.08944 -0.00009 0.00048 0.01514 0.01574 3.10518 D102 2.63133 0.00218 -0.00908 -0.01937 -0.02846 2.60287 D103 -2.09919 0.00097 -0.00083 -0.01401 -0.01494 -2.11413 D104 0.98912 0.00177 -0.00160 0.00482 0.00319 0.99232 D105 1.55811 -0.00010 0.00297 -0.00112 0.00191 1.56002 D106 -2.71773 -0.00248 0.00396 0.00894 0.01304 -2.70469 D107 1.39571 0.00103 -0.00216 0.02312 0.02065 1.41635 D108 -0.02629 0.00072 -0.00684 0.01576 0.00889 -0.01740 D109 -3.12489 0.00009 -0.00624 0.00056 -0.00577 -3.13066 Item Value Threshold Converged? Maximum Force 0.002805 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.158415 0.001800 NO RMS Displacement 0.020967 0.001200 NO Predicted change in Energy=-3.847131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803379 0.589703 1.259819 2 6 0 0.534707 0.735854 1.273650 3 6 0 1.237746 0.135946 0.099140 4 6 0 0.634803 0.724311 -1.178060 5 6 0 -0.870057 0.478926 -1.208712 6 6 0 -1.336966 -0.173813 0.092151 7 1 0 2.346190 0.260711 0.130941 8 1 0 1.105760 1.263637 2.042923 9 1 0 -1.491772 0.974727 2.018301 10 1 0 0.852533 1.822472 -1.217627 11 1 0 1.125241 0.254193 -2.070189 12 1 0 -1.421463 1.439819 -1.369614 13 1 0 -1.128274 -0.208088 -2.057685 14 1 0 -2.443502 -0.306974 0.114904 15 6 0 1.341066 -2.102013 -1.148318 16 6 0 0.893892 -1.417084 0.118390 17 6 0 -0.628499 -1.613945 0.142282 18 6 0 -0.922811 -2.417703 -1.100661 19 1 0 1.397665 -1.878538 1.001425 20 1 0 -0.981815 -2.183399 1.037737 21 8 0 0.255554 -2.686660 -1.808805 22 8 0 2.426233 -2.233859 -1.689646 23 8 0 -1.943934 -2.887724 -1.573280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346115 0.000000 3 C 2.391498 1.494532 0.000000 4 C 2.833679 2.453779 1.530017 0.000000 5 C 2.471915 2.863825 2.504185 1.525043 0.000000 6 C 1.493694 2.393030 2.593288 2.511561 1.528501 7 H 3.361902 2.193859 1.115897 2.203918 3.490921 8 H 2.170771 1.093818 2.251089 3.299607 3.884939 9 H 1.094268 2.172137 3.440494 3.847304 3.323546 10 H 3.224826 2.736460 2.174083 1.120236 2.184608 11 H 3.862783 3.429575 2.175460 1.121354 2.184916 12 H 2.831721 3.362888 3.305861 2.185606 1.119488 13 H 3.427515 3.841136 3.219985 2.179805 1.122239 14 H 2.192001 3.361534 3.707832 3.494463 2.201211 15 C 4.200370 3.817019 2.564232 2.913383 3.399111 16 C 2.865446 2.469571 1.590757 2.516641 2.909909 17 C 2.477002 2.855626 2.558681 2.967605 2.502727 18 C 3.825000 4.207925 3.553681 3.507764 2.899124 19 H 3.317164 2.766559 2.213106 3.479502 3.947772 20 H 2.787697 3.298110 3.344663 3.997247 3.485254 21 O 4.612196 4.614440 3.545710 3.489469 3.412923 22 O 5.205981 4.601976 3.198160 3.495957 4.296047 23 O 4.628155 5.232494 4.697090 4.455658 3.552528 6 7 8 9 10 6 C 0.000000 7 H 3.708902 0.000000 8 H 3.440739 2.490021 0.000000 9 H 2.247924 4.336115 2.613665 0.000000 10 H 3.239534 2.547302 3.317772 4.084809 0.000000 11 H 3.304749 2.517088 4.235215 4.907512 1.805749 12 H 2.178923 4.223407 4.250095 3.420413 2.310970 13 H 2.160213 4.133008 4.896108 4.259677 2.958457 14 H 1.114752 4.823243 4.333744 2.484244 4.144156 15 C 3.525419 2.868665 4.644027 5.245834 3.955383 16 C 2.554044 2.219081 3.306808 3.875798 3.504479 17 C 1.605746 3.516140 3.860126 3.311482 3.981429 18 C 2.574756 4.401944 5.248760 4.643299 4.598327 19 H 3.348295 2.496763 3.323130 4.186168 4.349579 20 H 2.249156 4.227478 4.153363 3.345941 4.949596 21 O 3.530461 4.101264 5.582429 5.577243 4.586736 22 O 4.645456 3.089308 5.282821 6.276516 4.376431 23 O 3.241510 5.587681 6.293756 5.293622 5.489323 11 12 13 14 15 11 H 0.000000 12 H 2.895205 0.000000 13 H 2.300476 1.809696 0.000000 14 H 4.222021 2.509909 2.541603 0.000000 15 C 2.539317 4.497234 3.242150 4.375026 0.000000 16 C 2.763434 3.966979 3.207199 3.517180 1.507860 17 C 3.385346 3.498585 2.658206 2.236775 2.404796 18 C 3.503360 3.898906 2.416714 2.871459 2.286279 19 H 3.749342 4.957903 4.304523 4.243855 2.162068 20 H 4.476688 4.372223 3.674906 2.551298 3.190805 21 O 3.077871 4.475835 2.849603 4.080253 1.398711 22 O 2.833336 5.329455 4.107763 5.539279 1.219839 23 O 4.420225 4.363724 2.842604 3.124069 3.404286 16 17 18 19 20 16 C 0.000000 17 C 1.535252 0.000000 18 C 2.405771 1.509156 0.000000 19 H 1.116458 2.216637 3.177117 0.000000 20 H 2.225020 1.118458 2.152005 2.399205 0.000000 21 O 2.394448 2.395622 1.400839 3.139247 3.144385 22 O 2.506827 3.615472 3.405407 2.902768 4.365312 23 O 3.616322 2.509190 1.219419 4.337493 2.870393 21 22 23 21 O 0.000000 22 O 2.220602 0.000000 23 O 2.221181 4.420344 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 2.345729 -0.756225 -0.595965 2 6 0 2.375978 0.587725 -0.666038 3 6 0 1.186928 1.268270 -0.068839 4 6 0 1.036642 0.797681 1.379232 5 6 0 0.926521 -0.722610 1.427665 6 6 0 1.115368 -1.321976 0.034320 7 1 0 1.226058 2.381077 -0.142028 8 1 0 3.190958 1.181126 -1.090443 9 1 0 3.129079 -1.428500 -0.959052 10 1 0 1.920210 1.144605 1.974109 11 1 0 0.124604 1.269683 1.829605 12 1 0 1.686881 -1.149274 2.129851 13 1 0 -0.088338 -1.020757 1.802618 14 1 0 1.098474 -2.436370 0.056977 15 6 0 -1.370743 1.164614 -0.220037 16 6 0 -0.079739 0.743673 -0.875598 17 6 0 -0.118435 -0.790795 -0.845452 18 6 0 -1.440992 -1.120475 -0.197605 19 1 0 -0.028172 1.148817 -1.914673 20 1 0 -0.086833 -1.249160 -1.865183 21 8 0 -2.136382 0.049206 0.135005 22 8 0 -1.854209 2.250341 0.054667 23 8 0 -2.013968 -2.167114 0.053844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930617 0.9045946 0.6754074 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 475.2019158733 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) = -0.155233256472 A.U. after 12 cycles Convg = 0.8279D-08 -V/T = 0.9967 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 0.002124392 -0.000589074 0.000762308 2 6 -0.003069124 0.001732092 0.000458003 3 6 -0.005147930 -0.028730371 -0.001532947 4 6 0.000296525 0.000664867 0.000259668 5 6 -0.000705547 0.001798914 -0.000290469 6 6 0.014470628 -0.032016784 0.000054293 7 1 -0.000259440 0.000569428 -0.000118911 8 1 0.000530792 -0.000374179 -0.000126973 9 1 -0.000089194 -0.000238128 -0.000254902 10 1 -0.000237687 -0.000404550 0.000409521 11 1 -0.000243778 0.000070085 -0.000044642 12 1 0.000447009 -0.000225483 0.000597253 13 1 -0.000474650 0.001872676 -0.001697356 14 1 0.000062472 -0.000193546 0.000099659 15 6 -0.000291529 0.000788624 -0.000578511 16 6 0.007165247 0.027601910 0.001408356 17 6 -0.016282792 0.028257771 -0.000364020 18 6 0.002276471 -0.001659397 0.001334078 19 1 0.000078739 -0.000759074 0.000693945 20 1 0.000466403 0.002841311 0.000109640 21 8 -0.000926662 -0.000223967 -0.000458239 22 8 0.000459167 -0.001029927 0.000043085 23 8 -0.000649513 0.000246803 -0.000762840 ------------------------------------------------------------------- Cartesian Forces: Max 0.032016784 RMS 0.007635236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017107679 RMS 0.002299977 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= -4.59D-04 DEPred=-3.85D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D+00 9.8662D-01 Trust test= 1.19D+00 RLast= 3.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00348 0.00954 0.01433 0.01894 0.02429 Eigenvalues --- 0.02621 0.02910 0.03037 0.03161 0.03488 Eigenvalues --- 0.03817 0.04128 0.04553 0.04773 0.04877 Eigenvalues --- 0.05075 0.05285 0.05573 0.06232 0.06542 Eigenvalues --- 0.06906 0.07155 0.07642 0.07678 0.08236 Eigenvalues --- 0.08638 0.09091 0.10291 0.10880 0.11162 Eigenvalues --- 0.12754 0.13255 0.13730 0.16011 0.17727 Eigenvalues --- 0.18640 0.20864 0.25113 0.25877 0.26758 Eigenvalues --- 0.27364 0.28082 0.29224 0.30869 0.31167 Eigenvalues --- 0.31316 0.31819 0.32452 0.33559 0.33652 Eigenvalues --- 0.33700 0.33775 0.34143 0.38267 0.38584 Eigenvalues --- 0.43215 0.47821 0.53323 0.64660 0.99031 Eigenvalues --- 1.135211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.09834463D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25869 -0.33540 0.07671 Iteration 1 RMS(Cart)= 0.01181029 RMS(Int)= 0.00015320 Iteration 2 RMS(Cart)= 0.00015397 RMS(Int)= 0.00003806 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003806 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54379 -0.00312 0.00144 -0.00226 -0.00081 2.54298 R2 2.82267 0.00218 0.00180 0.00185 0.00361 2.82628 R3 2.06787 -0.00020 -0.00003 -0.00087 -0.00090 2.06696 R4 5.26798 -0.00463 -0.00151 -0.00100 -0.00246 5.26552 R5 2.82426 0.00216 0.00144 0.00178 0.00322 2.82748 R6 2.06702 0.00001 0.00039 -0.00003 0.00036 2.06737 R7 5.22804 -0.00320 0.00413 0.01546 0.01961 5.24765 R8 2.89131 -0.00015 0.00257 -0.00012 0.00249 2.89381 R9 2.10874 -0.00020 -0.00002 -0.00067 -0.00069 2.10805 R10 3.00609 -0.01654 0.00000 0.00000 0.00001 3.00610 R11 4.18216 -0.00598 -0.00240 0.00691 0.00452 4.18668 R12 2.88191 -0.00171 -0.00026 -0.00024 -0.00049 2.88142 R13 2.11694 -0.00046 -0.00091 -0.00243 -0.00334 2.11360 R14 2.11905 -0.00010 0.00051 -0.00001 0.00050 2.11955 R15 2.88845 0.00181 0.00085 0.00026 0.00108 2.88953 R16 2.11553 -0.00050 -0.00078 -0.00215 -0.00293 2.11259 R17 2.12072 -0.00140 0.00172 0.00031 0.00203 2.12276 R18 2.10658 -0.00004 0.00019 0.00001 0.00020 2.10678 R19 3.03442 -0.01711 0.00000 0.00000 -0.00001 3.03441 R20 4.25029 -0.00765 -0.00493 -0.00524 -0.01016 4.24013 R21 4.56693 -0.00282 0.00390 0.01899 0.02289 4.58982 R22 2.84944 0.00095 0.00038 0.00207 0.00249 2.85194 R23 2.64318 0.00080 0.00057 -0.00070 -0.00010 2.64308 R24 2.30516 0.00050 0.00027 -0.00008 0.00019 2.30535 R25 2.90121 0.00347 0.00149 0.00161 0.00308 2.90428 R26 2.10980 0.00547 -0.00108 -0.00091 -0.00200 2.10779 R27 2.85189 0.00146 0.00049 -0.00158 -0.00113 2.85076 R28 2.11358 0.00505 -0.00097 -0.00277 -0.00376 2.10982 R29 2.64720 -0.00032 0.00154 -0.00335 -0.00183 2.64538 R30 2.30437 0.00074 0.00016 -0.00022 -0.00007 2.30430 A1 2.00273 -0.00043 -0.00158 -0.00084 -0.00245 2.00028 A2 2.18954 -0.00023 0.00119 0.00299 0.00417 2.19371 A3 1.74411 0.00133 0.00098 0.00181 0.00274 1.74686 A4 2.09091 0.00066 0.00041 -0.00213 -0.00172 2.08919 A5 1.94439 -0.00077 0.00154 0.00100 0.00253 1.94692 A6 1.99978 -0.00093 0.00050 0.00104 0.00152 2.00130 A7 2.18777 0.00017 -0.00004 0.00360 0.00357 2.19134 A8 1.77874 0.00055 0.00013 -0.00317 -0.00306 1.77569 A9 2.09531 0.00078 -0.00046 -0.00452 -0.00498 2.09033 A10 1.94156 -0.00059 0.00131 -0.00054 0.00077 1.94233 A11 1.89260 -0.00113 0.00033 -0.00740 -0.00713 1.88548 A12 1.98230 -0.00039 -0.00121 -0.00228 -0.00350 1.97880 A13 1.85531 0.00061 0.00198 0.00308 0.00504 1.86035 A14 1.95222 -0.00063 -0.00013 -0.00050 -0.00063 1.95159 A15 1.87585 0.00139 -0.00125 0.00542 0.00421 1.88006 A16 2.37294 0.00296 -0.00118 0.00355 0.00244 2.37538 A17 1.90025 0.00032 0.00034 0.00238 0.00273 1.90298 A18 1.58917 -0.00106 -0.00047 0.00359 0.00315 1.59232 A19 1.92172 0.00044 -0.00048 0.00149 0.00102 1.92274 A20 1.90695 -0.00100 0.00104 -0.00247 -0.00142 1.90553 A21 1.90768 0.00076 -0.00202 0.00070 -0.00135 1.90633 A22 1.92710 0.00055 0.00170 0.00081 0.00249 1.92959 A23 1.92637 -0.00095 -0.00152 -0.00283 -0.00434 1.92203 A24 1.87326 0.00018 0.00131 0.00231 0.00362 1.87688 A25 1.93161 -0.00178 0.00042 -0.00108 -0.00075 1.93086 A26 1.92924 0.00108 0.00084 0.00073 0.00161 1.93084 A27 1.91851 -0.00003 -0.00107 -0.00272 -0.00382 1.91470 A28 1.91602 0.00061 -0.00023 -0.00255 -0.00277 1.91325 A29 1.88822 0.00134 -0.00127 0.00009 -0.00109 1.88713 A30 1.87905 -0.00119 0.00128 0.00567 0.00694 1.88599 A31 1.91548 -0.00112 -0.00159 -0.00810 -0.00973 1.90575 A32 1.98198 -0.00046 0.00003 0.00038 0.00041 1.98240 A33 1.85087 0.00043 0.00131 0.00171 0.00303 1.85390 A34 1.95153 -0.00096 -0.00014 0.00137 0.00124 1.95277 A35 1.84917 0.00207 0.00179 0.00783 0.00964 1.85881 A36 2.33385 0.00371 0.00275 0.00846 0.01120 2.34504 A37 1.90730 0.00032 -0.00118 -0.00255 -0.00376 1.90353 A38 1.61224 -0.00137 -0.00161 -0.00229 -0.00390 1.60834 A39 1.81376 -0.00340 -0.00220 -0.00792 -0.01008 1.80368 A40 1.93521 0.00012 -0.00031 0.00187 0.00143 1.93664 A41 2.32638 0.00029 0.00007 0.00094 0.00075 2.32713 A42 2.02158 -0.00041 0.00027 -0.00260 -0.00259 2.01899 A43 1.94894 -0.00074 0.00003 -0.00068 -0.00066 1.94828 A44 1.91742 0.00038 -0.00112 -0.00240 -0.00351 1.91390 A45 1.82235 -0.00029 0.00029 -0.00260 -0.00230 1.82005 A46 1.92077 -0.00198 -0.00055 0.00002 -0.00051 1.92026 A47 1.96290 -0.00073 0.00255 0.00001 0.00253 1.96544 A48 1.89866 0.00062 0.00058 0.00175 0.00230 1.90096 A49 1.94540 0.00007 -0.00160 -0.00543 -0.00700 1.93840 A50 1.82230 -0.00082 0.00010 0.00008 0.00018 1.82248 A51 1.97251 -0.00051 0.00091 -0.00370 -0.00280 1.96970 A52 1.90352 -0.00219 0.00312 0.00945 0.01256 1.91608 A53 1.42607 0.00045 0.00146 0.00416 0.00562 1.43169 A54 1.61769 -0.00102 0.00061 0.00641 0.00702 1.62470 A55 1.69889 0.00011 -0.00545 -0.01402 -0.01947 1.67941 A56 1.93323 0.00055 -0.00055 0.00232 0.00173 1.93496 A57 2.32925 -0.00027 0.00034 0.00041 0.00071 2.32995 A58 2.02024 -0.00027 0.00037 -0.00253 -0.00217 2.01807 A59 1.10010 -0.00354 0.00033 -0.00353 -0.00320 1.09690 A60 1.08952 -0.00327 0.00237 0.00245 0.00482 1.09433 A61 1.91120 0.00042 0.00066 -0.00140 -0.00070 1.91049 D1 0.02535 -0.00028 -0.00274 -0.00701 -0.00973 0.01562 D2 3.13952 0.00080 -0.00248 -0.00205 -0.00453 3.13499 D3 -0.92475 0.00065 -0.00047 -0.00330 -0.00375 -0.92850 D4 -3.12043 -0.00098 0.00047 -0.00241 -0.00189 -3.12232 D5 -0.00626 0.00010 0.00073 0.00255 0.00331 -0.00295 D6 2.21266 -0.00005 0.00275 0.00130 0.00409 2.21674 D7 0.97385 -0.00105 -0.00352 -0.00779 -0.01132 0.96254 D8 -2.19516 0.00003 -0.00326 -0.00284 -0.00612 -2.20128 D9 0.02376 -0.00012 -0.00124 -0.00408 -0.00534 0.01841 D10 -0.97066 -0.00251 -0.00099 -0.00410 -0.00506 -0.97572 D11 3.11405 0.00001 0.00045 0.00028 0.00071 3.11475 D12 1.01938 -0.00040 0.00100 0.00206 0.00309 1.02247 D13 2.17486 -0.00184 -0.00403 -0.00843 -0.01240 2.16246 D14 -0.02362 0.00068 -0.00259 -0.00406 -0.00663 -0.03025 D15 -2.11828 0.00026 -0.00203 -0.00227 -0.00425 -2.12254 D16 -1.24285 -0.00098 0.00311 0.00217 0.00529 -1.23756 D17 2.69261 -0.00117 -0.00005 -0.00348 -0.00354 2.68907 D18 0.96660 0.00213 0.00165 0.00875 0.01036 0.97696 D19 -3.13487 0.00017 0.00087 0.00080 0.00169 -3.13318 D20 -1.04577 0.00076 0.00192 0.00446 0.00639 -1.03939 D21 -2.14916 0.00113 0.00142 0.00395 0.00535 -2.14381 D22 0.03256 -0.00083 0.00064 -0.00400 -0.00332 0.02924 D23 2.12166 -0.00025 0.00170 -0.00034 0.00137 2.12303 D24 1.19734 0.00144 -0.00030 0.00578 0.00551 1.20285 D25 -2.71636 0.00168 0.00072 0.00755 0.00826 -2.70810 D26 -0.98499 -0.00174 0.00478 0.00230 0.00710 -0.97789 D27 1.13428 -0.00142 0.00726 0.00266 0.00992 1.14420 D28 -3.10382 -0.00134 0.00828 0.00442 0.01269 -3.09113 D29 3.09882 0.00004 0.00616 0.01106 0.01723 3.11606 D30 -1.06509 0.00036 0.00865 0.01141 0.02005 -1.04504 D31 0.97999 0.00044 0.00966 0.01317 0.02283 1.00282 D32 1.01395 -0.00088 0.00659 0.00497 0.01155 1.02550 D33 3.13322 -0.00056 0.00907 0.00532 0.01437 -3.13560 D34 -1.10488 -0.00048 0.01008 0.00708 0.01714 -1.08774 D35 1.06886 -0.00013 0.00809 0.00212 0.01027 1.07914 D36 -3.09505 0.00020 0.01057 0.00248 0.01310 -3.08195 D37 -1.04996 0.00028 0.01158 0.00424 0.01587 -1.03410 D38 2.96677 -0.00012 -0.00026 -0.00341 -0.00365 2.96313 D39 0.95342 0.00044 0.00004 0.00164 0.00169 0.95511 D40 0.94309 0.00021 -0.00098 0.00100 0.00005 0.94314 D41 -1.07027 0.00077 -0.00067 0.00605 0.00539 -1.06488 D42 -1.17468 -0.00004 -0.00034 -0.00298 -0.00329 -1.17796 D43 3.09515 0.00052 -0.00003 0.00207 0.00205 3.09720 D44 0.08195 -0.00082 -0.00822 -0.01121 -0.01939 0.06256 D45 2.20853 -0.00052 -0.00766 -0.01467 -0.02232 2.18620 D46 -2.00277 -0.00134 -0.00623 -0.00892 -0.01515 -2.01792 D47 -2.02526 -0.00022 -0.01032 -0.00961 -0.01990 -2.04516 D48 0.10131 0.00008 -0.00976 -0.01307 -0.02283 0.07849 D49 2.17321 -0.00074 -0.00833 -0.00732 -0.01566 2.15755 D50 2.18960 -0.00019 -0.01205 -0.01120 -0.02322 2.16638 D51 -1.96701 0.00010 -0.01149 -0.01466 -0.02614 -1.99316 D52 0.10488 -0.00072 -0.01006 -0.00891 -0.01898 0.08590 D53 0.86713 0.00274 0.00761 0.01397 0.02153 0.88866 D54 3.08285 0.00056 0.00631 0.00924 0.01554 3.09839 D55 -1.12399 0.00169 0.00590 0.01174 0.01765 -1.10635 D56 -1.16892 0.00048 0.00600 0.01496 0.02102 -1.14790 D57 -1.26718 0.00216 0.00642 0.01548 0.02186 -1.24532 D58 0.94853 -0.00003 0.00513 0.01076 0.01588 0.96441 D59 3.02488 0.00111 0.00472 0.01325 0.01799 3.04286 D60 2.97995 -0.00011 0.00481 0.01648 0.02136 3.00131 D61 2.97000 0.00248 0.00574 0.01005 0.01571 2.98571 D62 -1.09747 0.00029 0.00444 0.00532 0.00973 -1.08774 D63 0.97887 0.00143 0.00404 0.00782 0.01183 0.99071 D64 0.93395 0.00021 0.00413 0.01104 0.01521 0.94916 D65 1.54152 0.00045 -0.00378 -0.00528 -0.00908 1.53244 D66 -0.56950 0.00181 -0.00285 -0.00240 -0.00521 -0.57472 D67 -2.63917 0.00102 -0.00261 -0.00253 -0.00514 -2.64430 D68 -0.99341 0.00001 0.00037 0.00412 0.00447 -0.98894 D69 -2.99344 0.00059 0.00079 0.00600 0.00678 -2.98667 D70 1.04178 -0.00010 -0.00002 -0.00068 -0.00070 1.04108 D71 -0.95825 0.00048 0.00040 0.00121 0.00161 -0.95665 D72 -3.13610 0.00012 0.00021 0.00409 0.00429 -3.13181 D73 1.14705 0.00070 0.00063 0.00597 0.00660 1.15364 D74 0.05024 0.00062 0.00359 0.00468 0.00831 0.05856 D75 -1.88010 -0.00008 0.00422 0.00324 0.00750 -1.87260 D76 2.37158 0.00035 0.00442 0.00637 0.01083 2.38242 D77 -2.10022 -0.00034 0.00608 0.01355 0.01962 -2.08061 D78 -0.02932 -0.00043 0.00494 0.00881 0.01375 -0.01557 D79 2.08111 -0.00249 0.00784 0.00732 0.01515 2.09625 D80 1.03506 0.00099 0.00045 0.05918 0.05964 1.09471 D81 3.10597 0.00090 -0.00069 0.05444 0.05377 -3.12345 D82 -1.06679 -0.00117 0.00221 0.05296 0.05517 -1.01162 D83 0.02968 -0.00003 -0.00574 -0.00694 -0.01268 0.01699 D84 -3.10682 -0.00111 -0.00118 -0.04386 -0.04500 3.13137 D85 0.03104 -0.00010 -0.00113 -0.00514 -0.00626 0.02478 D86 2.10984 -0.00015 -0.00265 -0.01055 -0.01319 2.09666 D87 -2.10696 -0.00356 0.00164 -0.00105 0.00060 -2.10635 D88 -2.06119 0.00074 -0.00077 -0.00167 -0.00244 -2.06364 D89 0.01761 0.00069 -0.00229 -0.00709 -0.00937 0.00825 D90 2.08400 -0.00272 0.00200 0.00242 0.00442 2.08842 D91 2.13984 0.00369 -0.00162 -0.00009 -0.00173 2.13811 D92 -2.06454 0.00364 -0.00314 -0.00551 -0.00866 -2.07320 D93 0.00185 0.00023 0.00115 0.00399 0.00513 0.00698 D94 2.70847 0.00205 -0.00130 0.00172 0.00045 2.70892 D95 -1.55092 -0.00002 0.00026 -0.00148 -0.00120 -1.55212 D96 0.47940 0.00054 -0.00229 -0.00527 -0.00757 0.47183 D97 2.04560 -0.00047 -0.00100 0.00289 0.00189 2.04748 D98 -1.13115 -0.00006 0.00390 0.01022 0.01413 -1.11701 D99 -1.56745 0.00024 -0.00225 -0.00472 -0.00696 -1.57441 D100 -0.00126 -0.00077 -0.00096 0.00344 0.00250 0.00124 D101 3.10518 -0.00036 0.00394 0.01078 0.01474 3.11993 D102 2.60287 0.00241 -0.00493 -0.00522 -0.01021 2.59266 D103 -2.11413 0.00139 -0.00364 0.00294 -0.00075 -2.11487 D104 0.99232 0.00181 0.00126 0.01028 0.01150 1.00381 D105 1.56002 -0.00011 -0.00030 -0.00113 -0.00144 1.55858 D106 -2.70469 -0.00281 0.00231 0.00282 0.00517 -2.69952 D107 1.41635 0.00061 0.00592 0.00889 0.01482 1.43118 D108 -0.01740 0.00052 0.00413 0.00204 0.00617 -0.01123 D109 -3.13066 0.00019 0.00018 -0.00392 -0.00373 -3.13439 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.086524 0.001800 NO RMS Displacement 0.011804 0.001200 NO Predicted change in Energy=-1.753268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805763 0.588498 1.260348 2 6 0 0.531009 0.742970 1.267564 3 6 0 1.236225 0.134548 0.096572 4 6 0 0.628920 0.722562 -1.180304 5 6 0 -0.877606 0.488319 -1.202017 6 6 0 -1.337436 -0.181270 0.093466 7 1 0 2.343317 0.267720 0.128559 8 1 0 1.105449 1.278036 2.029517 9 1 0 -1.496787 0.974196 2.015396 10 1 0 0.856975 1.816597 -1.225618 11 1 0 1.107337 0.240341 -2.072834 12 1 0 -1.424342 1.453591 -1.340256 13 1 0 -1.143404 -0.188186 -2.058478 14 1 0 -2.443048 -0.322345 0.118607 15 6 0 1.347752 -2.106366 -1.145912 16 6 0 0.899799 -1.420035 0.121333 17 6 0 -0.624008 -1.619001 0.141939 18 6 0 -0.916316 -2.411680 -1.107844 19 1 0 1.404285 -1.879820 1.003490 20 1 0 -0.975498 -2.183864 1.038537 21 8 0 0.261223 -2.676936 -1.816846 22 8 0 2.438813 -2.279645 -1.663416 23 8 0 -1.937978 -2.867730 -1.592738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345686 0.000000 3 C 2.393774 1.496237 0.000000 4 C 2.834267 2.449909 1.531337 0.000000 5 C 2.465448 2.854447 2.505946 1.524782 0.000000 6 C 1.495604 2.392449 2.592968 2.511167 1.529074 7 H 3.361629 2.192637 1.115532 2.204350 3.491911 8 H 2.172513 1.094007 2.249654 3.292200 3.872851 9 H 1.093790 2.173632 3.443290 3.846355 3.312281 10 H 3.233103 2.734024 2.172857 1.118470 2.184869 11 H 3.858921 3.426813 2.175805 1.121620 2.181700 12 H 2.809656 3.336030 3.298933 2.185377 1.117936 13 H 3.425178 3.838394 3.226613 2.177564 1.123314 14 H 2.194063 3.361550 3.707598 3.495138 2.202688 15 C 4.205949 3.822388 2.564743 2.919031 3.418736 16 C 2.870626 2.475568 1.590762 2.521578 2.924420 17 C 2.481315 2.860071 2.556846 2.966661 2.512236 18 C 3.823823 4.205844 3.545043 3.495208 2.901786 19 H 3.323083 2.776936 2.215496 3.484615 3.959718 20 H 2.786396 3.299754 3.339768 3.993085 3.488585 21 O 4.612010 4.613255 3.537830 3.478070 3.419617 22 O 5.225123 4.622398 3.220576 3.538695 4.344324 23 O 4.622501 5.226316 4.684336 4.432749 3.541203 6 7 8 9 10 6 C 0.000000 7 H 3.708203 0.000000 8 H 3.441737 2.483284 0.000000 9 H 2.248179 4.336550 2.619953 0.000000 10 H 3.247599 2.538115 3.308730 4.093167 0.000000 11 H 3.293559 2.524783 4.231560 4.902411 1.806942 12 H 2.176208 4.214138 4.217349 3.390497 2.312860 13 H 2.160685 4.141039 4.890691 4.251172 2.952004 14 H 1.114860 4.822611 4.336431 2.484801 4.155980 15 C 3.528781 2.872580 4.647176 5.251204 3.954346 16 C 2.557447 2.220881 3.311049 3.881165 3.505980 17 C 1.605740 3.516379 3.866109 3.316060 3.983323 18 C 2.568116 4.396941 5.248293 4.642815 4.586585 19 H 3.351157 2.501842 3.333780 4.193517 4.351089 20 H 2.243779 4.225265 4.158983 3.346541 4.948540 21 O 3.526096 4.097648 5.581132 5.577405 4.571248 22 O 4.663676 3.115986 5.298369 6.293655 4.412831 23 O 3.228158 5.578835 6.290513 5.289014 5.467125 11 12 13 14 15 11 H 0.000000 12 H 2.901387 0.000000 13 H 2.291217 1.813892 0.000000 14 H 4.210020 2.513959 2.539050 0.000000 15 C 2.534565 4.516145 3.273843 4.376290 0.000000 16 C 2.759400 3.974367 3.231672 3.518460 1.509180 17 C 3.370450 3.504034 2.675601 2.234003 2.404980 18 C 3.472693 3.905435 2.428827 2.863637 2.284879 19 H 3.747937 4.960434 4.327585 4.243904 2.162047 20 H 4.460449 4.369347 3.688147 2.542682 3.189877 21 O 3.048269 4.486593 2.867967 4.074698 1.398659 22 O 2.879372 5.381956 4.166840 5.553306 1.219939 23 O 4.377733 4.359058 2.833411 3.108502 3.402257 16 17 18 19 20 16 C 0.000000 17 C 1.536881 0.000000 18 C 2.406764 1.508556 0.000000 19 H 1.115397 2.219070 3.182106 0.000000 20 H 2.222935 1.116469 2.159248 2.399383 0.000000 21 O 2.396689 2.395767 1.399873 3.145835 3.150526 22 O 2.508551 3.616163 3.403379 2.888338 4.355141 23 O 3.617574 2.508973 1.219384 4.345928 2.884033 21 22 23 21 O 0.000000 22 O 2.218846 0.000000 23 O 2.218809 4.416689 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 2.356054 -0.717090 -0.612448 2 6 0 2.370240 0.627952 -0.651599 3 6 0 1.167316 1.282893 -0.049308 4 6 0 1.027226 0.783419 1.391487 5 6 0 0.953511 -0.739398 1.415066 6 6 0 1.130373 -1.309196 0.007188 7 1 0 1.197454 2.396826 -0.100860 8 1 0 3.177502 1.244038 -1.058558 9 1 0 3.147219 -1.374677 -0.983950 10 1 0 1.899486 1.143746 1.991739 11 1 0 0.100134 1.221727 1.845820 12 1 0 1.736916 -1.161218 2.091915 13 1 0 -0.050668 -1.064059 1.799843 14 1 0 1.124219 -2.424038 0.006279 15 6 0 -1.389439 1.152183 -0.203656 16 6 0 -0.092354 0.759594 -0.867788 17 6 0 -0.112190 -0.777137 -0.859618 18 6 0 -1.423021 -1.132449 -0.202947 19 1 0 -0.048018 1.182423 -1.898981 20 1 0 -0.071847 -1.216801 -1.885079 21 8 0 -2.131830 0.021387 0.151872 22 8 0 -1.910404 2.226626 0.046182 23 8 0 -1.975103 -2.189586 0.051142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936077 0.9026665 0.6745078 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 475.0826743743 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) = -0.155433522848 A.U. after 13 cycles Convg = 0.2225D-08 -V/T = 0.9967 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 0.001757917 -0.001449330 -0.000403342 2 6 -0.001824171 0.000116647 0.000741309 3 6 -0.006206339 -0.027284698 -0.000983662 4 6 0.000822603 -0.001394207 0.000405697 5 6 -0.000408888 -0.001063665 -0.000290655 6 6 0.014945219 -0.030488205 0.001249632 7 1 -0.000052965 0.000240067 -0.000226991 8 1 0.000141231 -0.000306908 -0.000072121 9 1 -0.000014899 -0.000127054 0.000043582 10 1 -0.000118112 0.000519243 0.000185483 11 1 0.000024946 0.000426075 -0.000011112 12 1 0.000002736 0.000330728 0.000069346 13 1 -0.000717894 0.002510355 -0.001213123 14 1 0.000128454 0.000013437 0.000027478 15 6 0.000674003 -0.001917673 0.001385141 16 6 0.005506050 0.029315074 -0.001082052 17 6 -0.015010933 0.030330756 -0.001106186 18 6 0.001506192 -0.001331111 0.001082833 19 1 0.000238081 -0.000770047 0.001053298 20 1 -0.000042965 0.001580525 0.000408594 21 8 -0.000356821 0.000269420 -0.000368545 22 8 0.000260647 0.000620470 -0.000407891 23 8 -0.001254092 -0.000139901 -0.000486712 ------------------------------------------------------------------- Cartesian Forces: Max 0.030488205 RMS 0.007629858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017459788 RMS 0.002347357 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 13 14 15 DE= -2.00D-04 DEPred=-1.75D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D+00 5.0554D-01 Trust test= 1.14D+00 RLast= 1.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00308 0.01082 0.01519 0.01912 0.02255 Eigenvalues --- 0.02606 0.02857 0.02989 0.03125 0.03488 Eigenvalues --- 0.03731 0.04104 0.04589 0.04706 0.04774 Eigenvalues --- 0.05056 0.05275 0.05578 0.06224 0.06574 Eigenvalues --- 0.06920 0.07064 0.07633 0.07679 0.08214 Eigenvalues --- 0.08749 0.09103 0.10310 0.10897 0.11186 Eigenvalues --- 0.12763 0.13050 0.13270 0.16010 0.17771 Eigenvalues --- 0.18784 0.20233 0.25074 0.26170 0.26775 Eigenvalues --- 0.27195 0.28174 0.29240 0.30983 0.31184 Eigenvalues --- 0.31300 0.31762 0.33146 0.33601 0.33668 Eigenvalues --- 0.33718 0.33840 0.34246 0.38258 0.38642 Eigenvalues --- 0.43173 0.48364 0.53230 0.65318 0.99115 Eigenvalues --- 1.130491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-7.60231159D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01085 0.25600 -0.39855 0.13170 Iteration 1 RMS(Cart)= 0.00697752 RMS(Int)= 0.00006653 Iteration 2 RMS(Cart)= 0.00004949 RMS(Int)= 0.00004831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004831 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000592 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54298 -0.00315 0.00170 -0.00475 -0.00300 2.53998 R2 2.82628 0.00146 0.00246 -0.00044 0.00201 2.82830 R3 2.06696 -0.00001 0.00002 -0.00045 -0.00043 2.06654 R4 5.26552 -0.00487 -0.00347 -0.00132 -0.00475 5.26077 R5 2.82748 0.00177 0.00246 0.00045 0.00292 2.83040 R6 2.06737 -0.00013 0.00043 -0.00053 -0.00010 2.06727 R7 5.24765 -0.00395 0.00115 0.00935 0.01051 5.25816 R8 2.89381 -0.00072 0.00272 -0.00262 0.00013 2.89394 R9 2.10805 -0.00003 -0.00014 -0.00028 -0.00042 2.10763 R10 3.00610 -0.01706 0.00000 0.00000 0.00000 3.00611 R11 4.18668 -0.00596 -0.00229 0.00888 0.00656 4.19325 R12 2.88142 -0.00131 -0.00039 0.00115 0.00071 2.88213 R13 2.11360 0.00048 -0.00085 0.00051 -0.00035 2.11326 R14 2.11955 -0.00016 0.00035 -0.00052 -0.00017 2.11939 R15 2.88953 0.00171 0.00102 -0.00085 0.00016 2.88970 R16 2.11259 0.00028 -0.00100 0.00043 -0.00057 2.11202 R17 2.12276 -0.00211 0.00197 -0.00198 -0.00001 2.12274 R18 2.10678 -0.00013 0.00013 -0.00033 -0.00019 2.10659 R19 3.03441 -0.01746 0.00000 0.00000 0.00000 3.03441 R20 4.24013 -0.00728 -0.00473 -0.00237 -0.00708 4.23305 R21 4.58982 -0.00342 0.00250 0.01572 0.01821 4.60802 R22 2.85194 0.00017 0.00052 -0.00048 0.00004 2.85198 R23 2.64308 0.00092 0.00089 -0.00081 0.00014 2.64322 R24 2.30535 0.00032 0.00038 -0.00038 0.00000 2.30535 R25 2.90428 0.00296 0.00241 -0.00066 0.00169 2.90597 R26 2.10779 0.00615 -0.00068 0.00129 0.00058 2.10838 R27 2.85076 0.00139 0.00073 -0.00149 -0.00080 2.84996 R28 2.10982 0.00576 -0.00078 -0.00048 -0.00128 2.10854 R29 2.64538 0.00034 0.00183 -0.00269 -0.00082 2.64456 R30 2.30430 0.00130 0.00026 0.00017 0.00043 2.30474 A1 2.00028 -0.00032 -0.00151 0.00111 -0.00040 1.99988 A2 2.19371 -0.00046 0.00148 0.00003 0.00152 2.19523 A3 1.74686 0.00136 0.00107 0.00225 0.00329 1.75015 A4 2.08919 0.00078 0.00001 -0.00115 -0.00115 2.08804 A5 1.94692 -0.00080 0.00016 0.00063 0.00078 1.94770 A6 2.00130 -0.00106 0.00025 0.00000 0.00026 2.00156 A7 2.19134 -0.00002 0.00058 0.00193 0.00254 2.19388 A8 1.77569 0.00056 0.00007 -0.00276 -0.00274 1.77295 A9 2.09033 0.00110 -0.00083 -0.00188 -0.00274 2.08760 A10 1.94233 -0.00053 -0.00041 -0.00013 -0.00052 1.94181 A11 1.88548 -0.00058 -0.00035 -0.00253 -0.00298 1.88250 A12 1.97880 -0.00050 -0.00111 -0.00070 -0.00179 1.97700 A13 1.86035 0.00049 0.00097 0.00057 0.00147 1.86182 A14 1.95159 -0.00068 -0.00041 -0.00105 -0.00144 1.95015 A15 1.88006 0.00108 0.00038 0.00293 0.00339 1.88346 A16 2.37538 0.00280 0.00061 0.00124 0.00203 2.37741 A17 1.90298 0.00034 0.00064 0.00106 0.00175 1.90472 A18 1.59232 -0.00117 0.00017 0.00273 0.00294 1.59526 A19 1.92274 0.00038 -0.00053 0.00149 0.00115 1.92388 A20 1.90553 -0.00092 0.00035 -0.00303 -0.00270 1.90283 A21 1.90633 0.00078 -0.00139 0.00296 0.00150 1.90783 A22 1.92959 0.00035 0.00126 -0.00228 -0.00107 1.92853 A23 1.92203 -0.00064 -0.00127 0.00100 -0.00031 1.92172 A24 1.87688 0.00004 0.00157 -0.00016 0.00143 1.87831 A25 1.93086 -0.00197 0.00035 -0.00194 -0.00157 1.92929 A26 1.93084 0.00098 0.00086 -0.00113 -0.00024 1.93060 A27 1.91470 0.00020 -0.00175 0.00138 -0.00052 1.91417 A28 1.91325 0.00069 -0.00015 -0.00208 -0.00229 1.91095 A29 1.88713 0.00168 -0.00110 0.00259 0.00163 1.88877 A30 1.88599 -0.00154 0.00177 0.00134 0.00314 1.88912 A31 1.90575 -0.00070 -0.00099 -0.00363 -0.00463 1.90113 A32 1.98240 -0.00060 -0.00016 0.00011 -0.00002 1.98238 A33 1.85390 0.00037 0.00056 0.00003 0.00057 1.85447 A34 1.95277 -0.00103 -0.00022 0.00082 0.00059 1.95336 A35 1.85881 0.00167 0.00190 0.00357 0.00551 1.86432 A36 2.34504 0.00343 0.00289 0.00405 0.00696 2.35201 A37 1.90353 0.00053 -0.00091 -0.00067 -0.00161 1.90193 A38 1.60834 -0.00135 -0.00119 -0.00150 -0.00268 1.60566 A39 1.80368 -0.00345 -0.00107 -0.00897 -0.00994 1.79374 A40 1.93664 0.00000 -0.00024 0.00083 0.00041 1.93705 A41 2.32713 -0.00012 0.00011 0.00019 0.00025 2.32738 A42 2.01899 0.00011 0.00015 -0.00034 -0.00023 2.01875 A43 1.94828 -0.00074 0.00065 0.00193 0.00260 1.95089 A44 1.91390 0.00048 -0.00105 -0.00205 -0.00303 1.91087 A45 1.82005 0.00006 0.00022 -0.00093 -0.00076 1.81929 A46 1.92026 -0.00231 -0.00061 -0.00473 -0.00528 1.91498 A47 1.96544 -0.00086 0.00211 -0.00006 0.00199 1.96742 A48 1.90096 0.00061 0.00038 0.00165 0.00201 1.90297 A49 1.93840 0.00017 -0.00143 -0.00266 -0.00406 1.93433 A50 1.82248 -0.00062 0.00004 -0.00002 0.00002 1.82250 A51 1.96970 -0.00041 0.00054 -0.00293 -0.00242 1.96728 A52 1.91608 -0.00265 0.00354 0.00534 0.00887 1.92494 A53 1.43169 0.00031 0.00122 0.00305 0.00430 1.43599 A54 1.62470 -0.00116 -0.00057 0.00514 0.00457 1.62928 A55 1.67941 0.00033 -0.00460 -0.01056 -0.01521 1.66421 A56 1.93496 0.00006 -0.00053 0.00109 0.00048 1.93545 A57 2.32995 -0.00039 0.00028 -0.00063 -0.00041 2.32955 A58 2.01807 0.00034 0.00043 -0.00037 0.00006 2.01813 A59 1.09690 -0.00364 0.00114 -0.00340 -0.00225 1.09465 A60 1.09433 -0.00361 0.00284 0.00042 0.00326 1.09759 A61 1.91049 0.00051 0.00075 -0.00068 -0.00003 1.91047 D1 0.01562 -0.00012 -0.00261 -0.00469 -0.00727 0.00835 D2 3.13499 0.00074 -0.00130 -0.00238 -0.00368 3.13132 D3 -0.92850 0.00054 -0.00135 -0.00394 -0.00530 -0.93380 D4 -3.12232 -0.00080 -0.00025 -0.00110 -0.00131 -3.12363 D5 -0.00295 0.00006 0.00106 0.00120 0.00228 -0.00066 D6 2.21674 -0.00015 0.00101 -0.00035 0.00066 2.21741 D7 0.96254 -0.00069 -0.00261 -0.00433 -0.00694 0.95560 D8 -2.20128 0.00017 -0.00130 -0.00203 -0.00335 -2.20462 D9 0.01841 -0.00004 -0.00135 -0.00358 -0.00497 0.01345 D10 -0.97572 -0.00230 -0.00033 -0.00120 -0.00156 -0.97728 D11 3.11475 0.00005 0.00086 0.00049 0.00130 3.11605 D12 1.02247 -0.00050 0.00167 0.00123 0.00291 1.02538 D13 2.16246 -0.00166 -0.00259 -0.00454 -0.00712 2.15534 D14 -0.03025 0.00068 -0.00140 -0.00286 -0.00426 -0.03452 D15 -2.12254 0.00014 -0.00058 -0.00212 -0.00264 -2.12518 D16 -1.23756 -0.00107 0.00264 0.00153 0.00415 -1.23341 D17 2.68907 -0.00098 -0.00016 -0.00058 -0.00072 2.68835 D18 0.97696 0.00185 0.00190 0.00408 0.00597 0.98294 D19 -3.13318 0.00018 0.00032 0.00034 0.00067 -3.13251 D20 -1.03939 0.00064 0.00112 0.00163 0.00276 -1.03663 D21 -2.14381 0.00105 0.00068 0.00187 0.00255 -2.14126 D22 0.02924 -0.00061 -0.00091 -0.00186 -0.00275 0.02648 D23 2.12303 -0.00016 -0.00010 -0.00058 -0.00067 2.12236 D24 1.20285 0.00140 0.00014 0.00475 0.00494 1.20779 D25 -2.70810 0.00144 0.00077 0.00500 0.00572 -2.70239 D26 -0.97789 -0.00147 0.00249 0.00369 0.00616 -0.97173 D27 1.14420 -0.00139 0.00399 -0.00015 0.00383 1.14802 D28 -3.09113 -0.00142 0.00527 -0.00037 0.00486 -3.08627 D29 3.11606 0.00006 0.00443 0.00714 0.01157 3.12762 D30 -1.04504 0.00014 0.00594 0.00330 0.00923 -1.03581 D31 1.00282 0.00011 0.00721 0.00308 0.01026 1.01308 D32 1.02550 -0.00065 0.00357 0.00457 0.00809 1.03359 D33 -3.13560 -0.00056 0.00508 0.00073 0.00575 -3.12985 D34 -1.08774 -0.00059 0.00635 0.00050 0.00678 -1.08096 D35 1.07914 0.00032 0.00367 0.00263 0.00643 1.08557 D36 -3.08195 0.00040 0.00517 -0.00121 0.00410 -3.07786 D37 -1.03410 0.00037 0.00644 -0.00144 0.00513 -1.02897 D38 2.96313 0.00041 0.00098 0.00241 0.00335 2.96648 D39 0.95511 0.00047 0.00094 0.00366 0.00461 0.95971 D40 0.94314 0.00032 0.00082 0.00363 0.00441 0.94756 D41 -1.06488 0.00038 0.00079 0.00488 0.00567 -1.05921 D42 -1.17796 0.00030 0.00060 0.00251 0.00308 -1.17488 D43 3.09720 0.00036 0.00056 0.00377 0.00434 3.10154 D44 0.06256 -0.00077 -0.00510 -0.00823 -0.01326 0.04929 D45 2.18620 -0.00057 -0.00447 -0.01293 -0.01738 2.16883 D46 -2.01792 -0.00174 -0.00284 -0.01110 -0.01398 -2.03190 D47 -2.04516 -0.00010 -0.00605 -0.00394 -0.00994 -2.05510 D48 0.07849 0.00010 -0.00542 -0.00863 -0.01406 0.06443 D49 2.15755 -0.00107 -0.00379 -0.00681 -0.01066 2.14689 D50 2.16638 0.00003 -0.00798 -0.00295 -0.01086 2.15553 D51 -1.99316 0.00024 -0.00735 -0.00765 -0.01497 -2.00812 D52 0.08590 -0.00094 -0.00572 -0.00582 -0.01157 0.07433 D53 0.88866 0.00242 0.00523 0.00754 0.01274 0.90140 D54 3.09839 0.00036 0.00411 0.00554 0.00965 3.10804 D55 -1.10635 0.00146 0.00406 0.00741 0.01148 -1.09487 D56 -1.14790 -0.00001 0.00453 0.00789 0.01249 -1.13541 D57 -1.24532 0.00203 0.00401 0.01163 0.01560 -1.22972 D58 0.96441 -0.00003 0.00289 0.00963 0.01251 0.97692 D59 3.04286 0.00107 0.00284 0.01150 0.01434 3.05720 D60 3.00131 -0.00040 0.00331 0.01198 0.01535 3.01666 D61 2.98571 0.00253 0.00259 0.00969 0.01218 2.99790 D62 -1.08774 0.00047 0.00147 0.00769 0.00909 -1.07865 D63 0.99071 0.00157 0.00142 0.00956 0.01092 1.00163 D64 0.94916 0.00010 0.00189 0.01004 0.01193 0.96109 D65 1.53244 0.00038 -0.00163 -0.00663 -0.00827 1.52417 D66 -0.57472 0.00163 -0.00031 -0.00668 -0.00705 -0.58176 D67 -2.64430 0.00074 -0.00053 -0.00637 -0.00696 -2.65126 D68 -0.98894 -0.00002 -0.00006 0.00490 0.00482 -0.98411 D69 -2.98667 0.00028 0.00046 0.00544 0.00589 -2.98078 D70 1.04108 0.00014 -0.00005 0.00245 0.00240 1.04348 D71 -0.95665 0.00045 0.00048 0.00298 0.00346 -0.95319 D72 -3.13181 0.00018 0.00030 0.00513 0.00542 -3.12639 D73 1.15364 0.00048 0.00083 0.00566 0.00648 1.16013 D74 0.05856 0.00059 0.00129 0.00787 0.00921 0.06777 D75 -1.87260 0.00037 0.00169 0.00742 0.00927 -1.86334 D76 2.38242 0.00017 0.00198 0.00823 0.01027 2.39269 D77 -2.08061 -0.00051 0.00761 0.01756 0.02512 -2.05548 D78 -0.01557 -0.00028 0.00684 0.01555 0.02239 0.00681 D79 2.09625 -0.00245 0.00916 0.01250 0.02159 2.11784 D80 1.09471 -0.00001 0.00193 -0.00923 -0.00732 1.08738 D81 -3.12345 0.00023 0.00115 -0.01124 -0.01006 -3.13351 D82 -1.01162 -0.00194 0.00347 -0.01429 -0.01086 -1.02248 D83 0.01699 -0.00026 -0.00786 -0.01617 -0.02403 -0.00704 D84 3.13137 -0.00067 -0.00326 0.00546 0.00215 3.13352 D85 0.02478 -0.00009 -0.00142 -0.00592 -0.00733 0.01744 D86 2.09666 0.00006 -0.00288 -0.00823 -0.01108 2.08558 D87 -2.10635 -0.00374 0.00168 -0.00334 -0.00165 -2.10800 D88 -2.06364 0.00050 -0.00179 -0.00665 -0.00846 -2.07210 D89 0.00825 0.00066 -0.00324 -0.00896 -0.01221 -0.00397 D90 2.08842 -0.00315 0.00132 -0.00407 -0.00278 2.08564 D91 2.13811 0.00369 -0.00231 -0.00035 -0.00268 2.13542 D92 -2.07320 0.00385 -0.00377 -0.00266 -0.00643 -2.07963 D93 0.00698 0.00004 0.00079 0.00223 0.00300 0.00998 D94 2.70892 0.00187 -0.00054 0.00259 0.00216 2.71108 D95 -1.55212 -0.00005 0.00064 -0.00162 -0.00095 -1.55307 D96 0.47183 0.00072 -0.00135 -0.00591 -0.00728 0.46455 D97 2.04748 -0.00042 -0.00143 0.00065 -0.00077 2.04671 D98 -1.11701 -0.00008 0.00390 0.00574 0.00965 -1.10737 D99 -1.57441 0.00028 -0.00111 -0.00654 -0.00767 -1.58208 D100 0.00124 -0.00086 -0.00119 0.00002 -0.00116 0.00008 D101 3.11993 -0.00052 0.00414 0.00511 0.00926 3.12919 D102 2.59266 0.00249 -0.00353 -0.00584 -0.00944 2.58322 D103 -2.11487 0.00135 -0.00361 0.00072 -0.00293 -2.11781 D104 1.00381 0.00169 0.00171 0.00581 0.00749 1.01130 D105 1.55858 -0.00001 -0.00087 -0.00118 -0.00209 1.55650 D106 -2.69952 -0.00274 0.00172 0.00046 0.00219 -2.69733 D107 1.43118 0.00062 0.00666 0.01512 0.02183 1.45301 D108 -0.01123 0.00072 0.00559 0.00991 0.01550 0.00427 D109 -3.13439 0.00045 0.00129 0.00582 0.00712 -3.12728 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.034681 0.001800 NO RMS Displacement 0.006986 0.001200 NO Predicted change in Energy=-9.028374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805670 0.586894 1.260204 2 6 0 0.528926 0.746423 1.263202 3 6 0 1.234877 0.131937 0.093845 4 6 0 0.625510 0.717460 -1.183277 5 6 0 -0.882886 0.492512 -1.199095 6 6 0 -1.337830 -0.185431 0.093867 7 1 0 2.341162 0.270166 0.124617 8 1 0 1.105666 1.285814 2.020274 9 1 0 -1.497475 0.973524 2.013733 10 1 0 0.858985 1.810067 -1.230853 11 1 0 1.097362 0.230279 -2.076497 12 1 0 -1.424153 1.462591 -1.321903 13 1 0 -1.156779 -0.174408 -2.060500 14 1 0 -2.442838 -0.329926 0.121448 15 6 0 1.354419 -2.118629 -1.135090 16 6 0 0.902689 -1.423422 0.125988 17 6 0 -0.622121 -1.622044 0.141896 18 6 0 -0.911676 -2.407632 -1.112488 19 1 0 1.406306 -1.881929 1.009697 20 1 0 -0.974222 -2.183122 1.039784 21 8 0 0.266545 -2.668456 -1.821144 22 8 0 2.446022 -2.288595 -1.652548 23 8 0 -1.933899 -2.853577 -1.606097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344100 0.000000 3 C 2.393995 1.497784 0.000000 4 C 2.834770 2.448556 1.531406 0.000000 5 C 2.462321 2.849666 2.507316 1.525159 0.000000 6 C 1.496670 2.391751 2.592209 2.510182 1.529161 7 H 3.360421 2.192578 1.115312 2.203207 3.492298 8 H 2.172418 1.093951 2.249279 3.288817 3.866266 9 H 1.093564 2.172825 3.443833 3.846233 3.306261 10 H 3.236139 2.731408 2.170769 1.118286 2.184279 11 H 3.857756 3.426823 2.176917 1.121531 2.181738 12 H 2.795826 3.318160 3.293239 2.185305 1.117633 13 H 3.424899 3.838819 3.233431 2.177500 1.123307 14 H 2.194913 3.360582 3.706707 3.494866 2.203109 15 C 4.209901 3.826456 2.567025 2.928657 3.439141 16 C 2.871639 2.478142 1.590763 2.524754 2.935120 17 C 2.482682 2.862145 2.554838 2.964109 2.517459 18 C 3.822053 4.203249 3.537278 3.483411 2.901580 19 H 3.324256 2.782498 2.218970 3.489355 3.969526 20 H 2.783880 3.300243 3.336828 3.989300 3.489977 21 O 4.608866 4.609060 3.528037 3.464124 3.420505 22 O 5.227434 4.624737 3.221139 3.545539 4.361400 23 O 4.617946 5.220957 4.673782 4.413803 3.530806 6 7 8 9 10 6 C 0.000000 7 H 3.707222 0.000000 8 H 3.441842 2.480224 0.000000 9 H 2.248232 4.335736 2.621814 0.000000 10 H 3.250060 2.530898 3.302351 4.096345 0.000000 11 H 3.288382 2.528544 4.230574 4.900569 1.807669 12 H 2.174358 4.206174 4.195401 3.372096 2.311222 13 H 2.161990 4.148250 4.889134 4.246551 2.947841 14 H 1.114757 4.821492 4.336824 2.484640 4.160568 15 C 3.534939 2.875216 4.648487 5.254502 3.960970 16 C 2.559996 2.222037 3.312021 3.881973 3.506905 17 C 1.605741 3.515935 3.869003 3.317678 3.982147 18 C 2.564191 4.391126 5.246466 4.642050 4.575832 19 H 3.353674 2.507755 3.338599 4.194477 4.353212 20 H 2.240031 4.224680 4.161828 3.344665 4.945907 21 O 3.522314 4.089684 5.576456 5.575129 4.555941 22 O 4.668062 3.117141 5.297412 6.295570 4.415376 23 O 3.219345 5.570394 6.286818 5.285862 5.448907 11 12 13 14 15 11 H 0.000000 12 H 2.906207 0.000000 13 H 2.290236 1.815704 0.000000 14 H 4.204498 2.516763 2.537524 0.000000 15 C 2.543560 4.536573 3.307944 4.381496 0.000000 16 C 2.761081 3.979906 3.253026 3.519703 1.509201 17 C 3.362883 3.507269 2.689248 2.232711 2.404994 18 C 3.453132 3.909618 2.438461 2.860754 2.284561 19 H 3.752527 4.963232 4.348695 4.244245 2.158432 20 H 4.452771 4.367062 3.698651 2.536634 3.186973 21 O 3.026239 4.491464 2.881565 4.072240 1.398731 22 O 2.888485 5.399905 4.197188 5.557374 1.219939 23 O 4.349711 4.355447 2.826366 3.100362 3.402209 16 17 18 19 20 16 C 0.000000 17 C 1.537773 0.000000 18 C 2.407158 1.508134 0.000000 19 H 1.115706 2.221516 3.186388 0.000000 20 H 2.221477 1.115790 2.164853 2.399695 0.000000 21 O 2.397104 2.395460 1.399438 3.151402 3.155940 22 O 2.508703 3.616327 3.402936 2.886856 4.354060 23 O 3.618244 2.508569 1.219614 4.352407 2.893298 21 22 23 21 O 0.000000 22 O 2.218747 0.000000 23 O 2.218664 4.416455 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 2.360479 -0.694708 -0.619610 2 6 0 2.366164 0.649210 -0.641004 3 6 0 1.153929 1.289445 -0.037726 4 6 0 1.016064 0.774395 1.397865 5 6 0 0.965572 -0.749889 1.408742 6 6 0 1.137851 -1.302527 -0.006618 7 1 0 1.178878 2.403817 -0.076109 8 1 0 3.169206 1.277972 -1.036617 9 1 0 3.156801 -1.343481 -0.994905 10 1 0 1.882616 1.141790 2.001748 11 1 0 0.081726 1.194371 1.854444 12 1 0 1.764225 -1.165358 2.071043 13 1 0 -0.029776 -1.092520 1.800795 14 1 0 1.138932 -2.417193 -0.020850 15 6 0 -1.403305 1.146337 -0.210034 16 6 0 -0.098798 0.767095 -0.867396 17 6 0 -0.108583 -0.770647 -0.867958 18 6 0 -1.413234 -1.138200 -0.206703 19 1 0 -0.056025 1.198216 -1.895552 20 1 0 -0.061029 -1.201473 -1.896118 21 8 0 -2.127274 0.008163 0.159937 22 8 0 -1.929983 2.215416 0.050604 23 8 0 -1.953040 -2.200979 0.051305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931119 0.9031546 0.6749684 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 475.0940698469 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) = -0.155506187414 A.U. after 12 cycles Convg = 0.5947D-08 -V/T = 0.9967 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 -0.000259941 -0.001734719 -0.000958614 2 6 0.000681296 -0.000840862 0.000475538 3 6 -0.006372549 -0.026846202 -0.000458968 4 6 0.000634074 -0.001591255 0.000402468 5 6 0.000101638 -0.002001496 -0.000095970 6 6 0.015217490 -0.029899093 0.001868817 7 1 0.000110966 0.000019260 -0.000204041 8 1 0.000042238 -0.000230007 0.000026980 9 1 -0.000085324 -0.000096988 0.000226492 10 1 -0.000042990 0.000678497 -0.000041001 11 1 0.000089996 0.000380879 0.000086439 12 1 -0.000130606 0.000405163 -0.000213349 13 1 -0.000800029 0.002557727 -0.001021905 14 1 0.000062545 0.000067739 -0.000009465 15 6 0.000302902 0.001502874 -0.000711538 16 6 0.005010124 0.028382154 -0.000857751 17 6 -0.014408798 0.031216451 -0.001115769 18 6 0.000772156 -0.001126314 0.000820317 19 1 -0.000123969 -0.000142530 0.001277472 20 1 -0.000285493 0.000873527 0.000269866 21 8 0.000047832 -0.001038020 0.000275093 22 8 0.000366638 -0.000325689 0.000206932 23 8 -0.000930196 -0.000211096 -0.000248045 ------------------------------------------------------------------- Cartesian Forces: Max 0.031216451 RMS 0.007554091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017544269 RMS 0.002368531 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 13 14 15 16 DE= -7.27D-05 DEPred=-9.03D-05 R= 8.05D-01 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D+00 3.0995D-01 Trust test= 8.05D-01 RLast= 1.03D-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 --- 0.00271 0.00995 0.01842 0.01995 0.02445 Eigenvalues --- 0.02608 0.02812 0.03101 0.03113 0.03532 Eigenvalues --- 0.03807 0.04180 0.04568 0.04619 0.04846 Eigenvalues --- 0.05049 0.05262 0.05750 0.06230 0.06491 Eigenvalues --- 0.06910 0.07148 0.07631 0.07687 0.08179 Eigenvalues --- 0.08905 0.09142 0.10219 0.10929 0.11277 Eigenvalues --- 0.12480 0.12786 0.13295 0.15986 0.17790 Eigenvalues --- 0.19159 0.19758 0.25051 0.26097 0.26679 Eigenvalues --- 0.26956 0.28005 0.29305 0.31010 0.31196 Eigenvalues --- 0.31295 0.31740 0.33528 0.33557 0.33671 Eigenvalues --- 0.33734 0.34045 0.34487 0.38352 0.38796 Eigenvalues --- 0.43158 0.48884 0.53176 0.64892 0.99088 Eigenvalues --- 1.124411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.22388984D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88641 0.27611 -0.16858 -0.02817 0.03422 Iteration 1 RMS(Cart)= 0.00347299 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00001326 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002076 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53998 -0.00154 0.00033 -0.00044 -0.00009 2.53989 R2 2.82830 0.00097 0.00071 0.00012 0.00083 2.82912 R3 2.06654 0.00018 -0.00005 0.00029 0.00024 2.06678 R4 5.26077 -0.00480 -0.00112 -0.00489 -0.00600 5.25477 R5 2.83040 0.00135 0.00081 0.00113 0.00193 2.83233 R6 2.06727 -0.00007 0.00008 -0.00017 -0.00009 2.06717 R7 5.25816 -0.00463 -0.00038 0.00249 0.00211 5.26027 R8 2.89394 -0.00068 0.00036 -0.00110 -0.00074 2.89320 R9 2.10763 0.00011 -0.00014 0.00016 0.00001 2.10765 R10 3.00611 -0.01738 0.00000 0.00000 0.00000 3.00611 R11 4.19325 -0.00610 0.00014 0.00507 0.00521 4.19845 R12 2.88213 -0.00121 -0.00024 0.00119 0.00093 2.88307 R13 2.11326 0.00066 -0.00040 0.00161 0.00121 2.11446 R14 2.11939 -0.00020 -0.00004 -0.00051 -0.00054 2.11884 R15 2.88970 0.00181 0.00023 -0.00006 0.00018 2.88987 R16 2.11202 0.00044 -0.00051 0.00116 0.00066 2.11268 R17 2.12274 -0.00212 0.00041 -0.00030 0.00011 2.12285 R18 2.10659 -0.00007 0.00000 -0.00022 -0.00021 2.10637 R19 3.03441 -0.01754 0.00000 0.00000 0.00000 3.03441 R20 4.23305 -0.00711 -0.00041 -0.00342 -0.00382 4.22923 R21 4.60802 -0.00383 0.00035 0.01107 0.01140 4.61942 R22 2.85198 0.00021 0.00046 -0.00044 0.00001 2.85199 R23 2.64322 0.00083 0.00016 0.00054 0.00073 2.64394 R24 2.30535 0.00029 0.00009 0.00005 0.00014 2.30549 R25 2.90597 0.00275 0.00085 -0.00015 0.00068 2.90665 R26 2.10838 0.00640 -0.00006 0.00196 0.00189 2.11027 R27 2.84996 0.00141 0.00005 -0.00026 -0.00022 2.84974 R28 2.10854 0.00590 -0.00027 0.00049 0.00021 2.10875 R29 2.64456 0.00055 -0.00006 0.00082 0.00078 2.64534 R30 2.30474 0.00096 0.00000 0.00078 0.00079 2.30552 A1 1.99988 -0.00045 -0.00022 0.00054 0.00033 2.00021 A2 2.19523 -0.00039 0.00062 -0.00054 0.00010 2.19533 A3 1.75015 0.00120 0.00007 0.00192 0.00200 1.75214 A4 2.08804 0.00085 -0.00042 -0.00003 -0.00046 2.08758 A5 1.94770 -0.00075 -0.00071 0.00020 -0.00052 1.94718 A6 2.00156 -0.00126 0.00002 -0.00067 -0.00065 2.00091 A7 2.19388 -0.00003 0.00069 0.00078 0.00148 2.19536 A8 1.77295 0.00038 -0.00021 -0.00138 -0.00161 1.77133 A9 2.08760 0.00130 -0.00069 -0.00010 -0.00081 2.08678 A10 1.94181 -0.00043 -0.00106 0.00020 -0.00084 1.94097 A11 1.88250 -0.00029 -0.00125 0.00260 0.00132 1.88382 A12 1.97700 -0.00058 -0.00022 0.00005 -0.00016 1.97684 A13 1.86182 0.00048 -0.00017 -0.00066 -0.00086 1.86096 A14 1.95015 -0.00062 -0.00012 -0.00106 -0.00120 1.94894 A15 1.88346 0.00078 0.00144 -0.00127 0.00021 1.88366 A16 2.37741 0.00257 0.00142 -0.00190 -0.00041 2.37700 A17 1.90472 0.00035 0.00041 0.00029 0.00072 1.90544 A18 1.59526 -0.00117 0.00062 0.00128 0.00191 1.59717 A19 1.92388 0.00039 0.00002 0.00073 0.00086 1.92475 A20 1.90283 -0.00085 -0.00043 -0.00086 -0.00132 1.90151 A21 1.90783 0.00071 0.00014 0.00092 0.00104 1.90887 A22 1.92853 0.00036 0.00013 -0.00198 -0.00187 1.92666 A23 1.92172 -0.00063 -0.00040 0.00158 0.00116 1.92288 A24 1.87831 0.00000 0.00052 -0.00042 0.00011 1.87842 A25 1.92929 -0.00191 0.00000 -0.00097 -0.00093 1.92836 A26 1.93060 0.00093 0.00025 -0.00207 -0.00182 1.92879 A27 1.91417 0.00023 -0.00095 0.00297 0.00195 1.91613 A28 1.91095 0.00074 -0.00011 -0.00115 -0.00129 1.90966 A29 1.88877 0.00173 -0.00018 0.00286 0.00271 1.89148 A30 1.88912 -0.00170 0.00100 -0.00155 -0.00053 1.88860 A31 1.90113 -0.00050 -0.00049 0.00096 0.00048 1.90160 A32 1.98238 -0.00074 -0.00006 -0.00006 -0.00011 1.98227 A33 1.85447 0.00044 -0.00017 -0.00101 -0.00119 1.85329 A34 1.95336 -0.00098 0.00008 0.00007 0.00012 1.95348 A35 1.86432 0.00137 0.00087 -0.00002 0.00088 1.86520 A36 2.35201 0.00314 0.00092 0.00096 0.00190 2.35391 A37 1.90193 0.00063 -0.00016 -0.00001 -0.00018 1.90175 A38 1.60566 -0.00131 0.00006 -0.00133 -0.00127 1.60439 A39 1.79374 -0.00340 0.00043 -0.00758 -0.00708 1.78666 A40 1.93705 0.00006 0.00024 -0.00075 -0.00054 1.93652 A41 2.32738 -0.00020 0.00011 -0.00028 -0.00014 2.32724 A42 2.01875 0.00014 -0.00047 0.00102 0.00059 2.01934 A43 1.95089 -0.00106 0.00002 -0.00091 -0.00088 1.95001 A44 1.91087 0.00073 -0.00010 -0.00098 -0.00105 1.90982 A45 1.81929 0.00010 -0.00033 0.00072 0.00037 1.81966 A46 1.91498 -0.00204 0.00051 -0.00142 -0.00088 1.91410 A47 1.96742 -0.00108 -0.00025 -0.00013 -0.00040 1.96702 A48 1.90297 0.00060 -0.00004 0.00096 0.00092 1.90388 A49 1.93433 0.00031 -0.00044 -0.00048 -0.00091 1.93342 A50 1.82250 -0.00062 -0.00002 0.00005 0.00003 1.82253 A51 1.96728 -0.00028 -0.00046 0.00066 0.00018 1.96746 A52 1.92494 -0.00299 0.00108 0.00160 0.00269 1.92763 A53 1.43599 0.00021 0.00015 0.00157 0.00174 1.43773 A54 1.62928 -0.00126 -0.00026 0.00688 0.00662 1.63590 A55 1.66421 0.00056 -0.00047 -0.00689 -0.00739 1.65682 A56 1.93545 0.00008 0.00025 -0.00045 -0.00022 1.93523 A57 2.32955 -0.00041 0.00010 -0.00078 -0.00069 2.32886 A58 2.01813 0.00033 -0.00032 0.00123 0.00092 2.01905 A59 1.09465 -0.00362 0.00030 -0.00116 -0.00085 1.09380 A60 1.09759 -0.00381 0.00059 0.00134 0.00193 1.09953 A61 1.91047 0.00038 -0.00007 0.00045 0.00035 1.91082 D1 0.00835 -0.00001 -0.00047 -0.00203 -0.00249 0.00586 D2 3.13132 0.00079 0.00064 -0.00216 -0.00152 3.12980 D3 -0.93380 0.00054 -0.00057 -0.00270 -0.00327 -0.93707 D4 -3.12363 -0.00075 -0.00066 0.00088 0.00023 -3.12340 D5 -0.00066 0.00005 0.00045 0.00074 0.00120 0.00054 D6 2.21741 -0.00020 -0.00076 0.00021 -0.00055 2.21685 D7 0.95560 -0.00061 -0.00019 -0.00097 -0.00115 0.95444 D8 -2.20462 0.00019 0.00092 -0.00111 -0.00018 -2.20480 D9 0.01345 -0.00006 -0.00028 -0.00165 -0.00193 0.01151 D10 -0.97728 -0.00220 -0.00011 0.00124 0.00109 -0.97619 D11 3.11605 0.00002 0.00022 0.00044 0.00064 3.11669 D12 1.02538 -0.00062 0.00056 0.00116 0.00173 1.02711 D13 2.15534 -0.00151 0.00005 -0.00148 -0.00145 2.15389 D14 -0.03452 0.00071 0.00039 -0.00228 -0.00189 -0.03641 D15 -2.12518 0.00006 0.00073 -0.00155 -0.00081 -2.12599 D16 -1.23341 -0.00100 -0.00012 0.00236 0.00224 -1.23118 D17 2.68835 -0.00091 -0.00054 0.00148 0.00096 2.68932 D18 0.98294 0.00166 0.00103 -0.00074 0.00029 0.98323 D19 -3.13251 0.00025 -0.00023 -0.00015 -0.00038 -3.13289 D20 -1.03663 0.00066 0.00004 -0.00020 -0.00016 -1.03679 D21 -2.14126 0.00092 -0.00003 -0.00062 -0.00064 -2.14190 D22 0.02648 -0.00049 -0.00129 -0.00003 -0.00132 0.02516 D23 2.12236 -0.00008 -0.00102 -0.00008 -0.00110 2.12127 D24 1.20779 0.00142 0.00061 0.00205 0.00267 1.21046 D25 -2.70239 0.00138 0.00064 0.00212 0.00273 -2.69966 D26 -0.97173 -0.00146 -0.00138 0.00508 0.00369 -0.96804 D27 1.14802 -0.00131 -0.00146 0.00254 0.00107 1.14909 D28 -3.08627 -0.00139 -0.00102 0.00206 0.00103 -3.08524 D29 3.12762 -0.00009 -0.00011 0.00387 0.00376 3.13138 D30 -1.03581 0.00006 -0.00019 0.00133 0.00114 -1.03467 D31 1.01308 -0.00002 0.00026 0.00086 0.00110 1.01418 D32 1.03359 -0.00065 -0.00149 0.00497 0.00346 1.03704 D33 -3.12985 -0.00050 -0.00157 0.00244 0.00084 -3.12900 D34 -1.08096 -0.00058 -0.00112 0.00196 0.00080 -1.08015 D35 1.08557 0.00028 -0.00253 0.00496 0.00247 1.08805 D36 -3.07786 0.00043 -0.00261 0.00242 -0.00014 -3.07800 D37 -1.02897 0.00035 -0.00216 0.00194 -0.00018 -1.02915 D38 2.96648 0.00052 -0.00008 0.00247 0.00238 2.96885 D39 0.95971 0.00057 0.00035 0.00271 0.00307 0.96278 D40 0.94756 0.00024 0.00078 0.00042 0.00118 0.94873 D41 -1.05921 0.00028 0.00122 0.00066 0.00186 -1.05735 D42 -1.17488 0.00031 -0.00020 0.00231 0.00208 -1.17280 D43 3.10154 0.00036 0.00023 0.00255 0.00277 3.10431 D44 0.04929 -0.00075 0.00101 -0.00595 -0.00493 0.04437 D45 2.16883 -0.00048 0.00104 -0.00943 -0.00838 2.16045 D46 -2.03190 -0.00185 0.00184 -0.01075 -0.00894 -2.04084 D47 -2.05510 -0.00019 0.00143 -0.00407 -0.00263 -2.05774 D48 0.06443 0.00009 0.00147 -0.00755 -0.00609 0.05834 D49 2.14689 -0.00128 0.00226 -0.00887 -0.00664 2.14025 D50 2.15553 -0.00002 0.00096 -0.00331 -0.00232 2.15320 D51 -2.00812 0.00026 0.00100 -0.00679 -0.00578 -2.01391 D52 0.07433 -0.00112 0.00180 -0.00811 -0.00633 0.06800 D53 0.90140 0.00240 -0.00008 0.00317 0.00308 0.90448 D54 3.10804 0.00035 -0.00048 0.00386 0.00338 3.11142 D55 -1.09487 0.00143 -0.00010 0.00388 0.00378 -1.09109 D56 -1.13541 -0.00018 0.00057 0.00260 0.00319 -1.13222 D57 -1.22972 0.00199 -0.00032 0.00715 0.00681 -1.22291 D58 0.97692 -0.00006 -0.00072 0.00784 0.00711 0.98403 D59 3.05720 0.00101 -0.00034 0.00786 0.00751 3.06471 D60 3.01666 -0.00060 0.00033 0.00658 0.00692 3.02358 D61 2.99790 0.00262 -0.00136 0.00801 0.00661 3.00451 D62 -1.07865 0.00057 -0.00176 0.00870 0.00691 -1.07174 D63 1.00163 0.00165 -0.00138 0.00872 0.00731 1.00895 D64 0.96109 0.00004 -0.00072 0.00744 0.00672 0.96781 D65 1.52417 0.00034 0.00117 -0.00491 -0.00373 1.52044 D66 -0.58176 0.00147 0.00186 -0.00724 -0.00543 -0.58720 D67 -2.65126 0.00057 0.00153 -0.00660 -0.00510 -2.65636 D68 -0.98411 -0.00014 -0.00017 0.00142 0.00125 -0.98286 D69 -2.98078 0.00009 0.00012 0.00108 0.00118 -2.97959 D70 1.04348 0.00014 -0.00040 0.00203 0.00164 1.04512 D71 -0.95319 0.00037 -0.00011 0.00169 0.00157 -0.95161 D72 -3.12639 0.00012 0.00010 0.00209 0.00219 -3.12420 D73 1.16013 0.00036 0.00039 0.00175 0.00213 1.16226 D74 0.06777 0.00063 -0.00150 0.00698 0.00550 0.07326 D75 -1.86334 0.00039 -0.00181 0.00826 0.00649 -1.85685 D76 2.39269 0.00016 -0.00136 0.00687 0.00553 2.39822 D77 -2.05548 -0.00129 0.00096 0.00059 0.00153 -2.05395 D78 0.00681 -0.00090 0.00067 -0.00061 0.00006 0.00687 D79 2.11784 -0.00316 0.00044 -0.00107 -0.00065 2.11719 D80 1.08738 0.00044 0.01107 0.00485 0.01592 1.10330 D81 -3.13351 0.00083 0.01078 0.00365 0.01444 -3.11906 D82 -1.02248 -0.00143 0.01055 0.00319 0.01373 -1.00875 D83 -0.00704 0.00032 -0.00043 0.00283 0.00240 -0.00465 D84 3.13352 -0.00108 -0.00859 -0.00060 -0.00921 3.12431 D85 0.01744 -0.00008 -0.00029 -0.00272 -0.00300 0.01444 D86 2.08558 0.00024 -0.00083 -0.00279 -0.00360 2.08197 D87 -2.10800 -0.00391 0.00023 -0.00047 -0.00024 -2.10824 D88 -2.07210 0.00075 -0.00008 -0.00157 -0.00166 -2.07376 D89 -0.00397 0.00107 -0.00062 -0.00164 -0.00226 -0.00622 D90 2.08564 -0.00308 0.00044 0.00068 0.00111 2.08675 D91 2.13542 0.00371 -0.00037 -0.00024 -0.00062 2.13481 D92 -2.07963 0.00403 -0.00091 -0.00032 -0.00122 -2.08085 D93 0.00998 -0.00013 0.00015 0.00200 0.00215 0.01213 D94 2.71108 0.00153 0.00040 -0.00037 0.00006 2.71114 D95 -1.55307 -0.00029 0.00017 -0.00046 -0.00028 -1.55335 D96 0.46455 0.00083 0.00040 -0.00371 -0.00332 0.46124 D97 2.04671 -0.00046 0.00013 0.00437 0.00451 2.05122 D98 -1.10737 -0.00019 0.00092 0.00424 0.00517 -1.10220 D99 -1.58208 0.00032 0.00067 -0.00463 -0.00397 -1.58605 D100 0.00008 -0.00096 0.00040 0.00345 0.00386 0.00393 D101 3.12919 -0.00070 0.00119 0.00332 0.00451 3.13370 D102 2.58322 0.00259 0.00067 -0.00628 -0.00563 2.57759 D103 -2.11781 0.00131 0.00040 0.00180 0.00220 -2.11561 D104 1.01130 0.00157 0.00119 0.00167 0.00285 1.01416 D105 1.55650 0.00017 -0.00036 -0.00088 -0.00125 1.55525 D106 -2.69733 -0.00272 0.00004 0.00063 0.00066 -2.69668 D107 1.45301 0.00018 0.00006 0.00030 0.00039 1.45339 D108 0.00427 0.00043 0.00001 -0.00397 -0.00397 0.00030 D109 -3.12728 0.00022 -0.00063 -0.00386 -0.00448 -3.13176 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.020995 0.001800 NO RMS Displacement 0.003473 0.001200 NO Predicted change in Energy=-3.899877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805493 0.584898 1.261302 2 6 0 0.528758 0.746926 1.262843 3 6 0 1.234282 0.132494 0.091890 4 6 0 0.623687 0.715443 -1.185356 5 6 0 -0.885702 0.493673 -1.198871 6 6 0 -1.338376 -0.186254 0.093958 7 1 0 2.340354 0.272876 0.120786 8 1 0 1.106692 1.286658 2.018688 9 1 0 -1.497424 0.970748 2.015298 10 1 0 0.857540 1.808587 -1.233756 11 1 0 1.094178 0.227728 -2.078642 12 1 0 -1.423602 1.466842 -1.314999 13 1 0 -1.165223 -0.167223 -2.063181 14 1 0 -2.443066 -0.332057 0.122811 15 6 0 1.357706 -2.118969 -1.133426 16 6 0 0.903989 -1.423213 0.126643 17 6 0 -0.621156 -1.622143 0.141068 18 6 0 -0.909660 -2.405668 -1.114707 19 1 0 1.406924 -1.882561 1.011567 20 1 0 -0.974456 -2.181795 1.039513 21 8 0 0.270205 -2.669411 -1.820359 22 8 0 2.451520 -2.299705 -1.642676 23 8 0 -1.932759 -2.847377 -1.611330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344053 0.000000 3 C 2.394342 1.498806 0.000000 4 C 2.836500 2.450241 1.531017 0.000000 5 C 2.463171 2.850416 2.508156 1.525653 0.000000 6 C 1.497108 2.392343 2.592330 2.509859 1.529255 7 H 3.360726 2.193376 1.115320 2.202003 3.492518 8 H 2.173144 1.093902 2.249649 3.290209 3.866671 9 H 1.093691 2.172947 3.444471 3.848179 3.306462 10 H 3.238582 2.732806 2.169921 1.118926 2.183829 11 H 3.858957 3.428526 2.177133 1.121244 2.182807 12 H 2.792349 3.312892 3.290010 2.184674 1.117980 13 H 3.427430 3.842873 3.239102 2.179421 1.123364 14 H 2.195134 3.360895 3.706704 3.494786 2.203193 15 C 4.210112 3.826567 2.566266 2.928373 3.444279 16 C 2.870939 2.478156 1.590763 2.524631 2.938441 17 C 2.481921 2.862371 2.554177 2.961983 2.518353 18 C 3.820963 4.202457 3.534775 3.478143 2.900662 19 H 3.323479 2.783617 2.221725 3.491355 3.973495 20 H 2.780706 3.299535 3.336532 3.987240 3.489465 21 O 4.609152 4.609159 3.526587 3.461996 3.424539 22 O 5.230884 4.628284 3.225830 3.555451 4.374583 23 O 4.615545 5.219095 4.670197 4.405741 3.525488 6 7 8 9 10 6 C 0.000000 7 H 3.707368 0.000000 8 H 3.442734 2.480263 0.000000 9 H 2.248444 4.336443 2.623210 0.000000 10 H 3.250271 2.528226 3.303465 4.099291 0.000000 11 H 3.287688 2.528335 4.231974 4.901921 1.808023 12 H 2.173740 4.201713 4.189072 3.367854 2.308029 13 H 2.164160 4.153609 4.892548 4.247273 2.946752 14 H 1.114644 4.821520 4.337669 2.484562 4.161326 15 C 3.537050 2.873946 4.647271 5.254768 3.960546 16 C 2.561121 2.222588 3.311242 3.881347 3.506762 17 C 1.605740 3.515971 3.869372 3.317178 3.980778 18 C 2.563293 4.389036 5.245676 4.641400 4.571337 19 H 3.355018 2.512109 3.338919 4.193339 4.355213 20 H 2.238012 4.225806 4.161746 3.341284 4.944402 21 O 3.523949 4.087862 5.575704 5.575620 4.554288 22 O 4.673959 3.120950 5.298693 6.298476 4.425613 23 O 3.216034 5.567378 6.285343 5.283941 5.441170 11 12 13 14 15 11 H 0.000000 12 H 2.908224 0.000000 13 H 2.293713 1.815683 0.000000 14 H 4.203790 2.518461 2.537443 0.000000 15 C 2.543593 4.541661 3.322488 4.383727 0.000000 16 C 2.761351 3.981009 3.264120 3.520429 1.509208 17 C 3.360284 3.507974 2.696575 2.232490 2.405633 18 C 3.446638 3.911597 2.444494 2.860533 2.285497 19 H 3.755067 4.964201 4.360322 4.244571 2.158543 20 H 4.450611 4.365548 3.704268 2.533513 3.188196 21 O 3.023087 4.498106 2.894885 4.074430 1.399115 22 O 2.901786 5.413947 4.219613 5.562873 1.220012 23 O 4.340161 4.354255 2.824271 3.097498 3.403841 16 17 18 19 20 16 C 0.000000 17 C 1.538132 0.000000 18 C 2.407383 1.508018 0.000000 19 H 1.116708 2.222318 3.187671 0.000000 20 H 2.222012 1.115900 2.166791 2.400270 0.000000 21 O 2.396979 2.395515 1.399852 3.151360 3.156868 22 O 2.508700 3.616929 3.404043 2.882741 4.352626 23 O 3.618830 2.508466 1.220030 4.354761 2.896259 21 22 23 21 O 0.000000 22 O 2.219548 0.000000 23 O 2.220003 4.418465 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 2.362326 -0.682312 -0.626058 2 6 0 2.363498 0.661685 -0.638383 3 6 0 1.148144 1.293317 -0.029798 4 6 0 1.011422 0.769216 1.402206 5 6 0 0.971562 -0.755913 1.405583 6 6 0 1.143294 -1.298958 -0.013653 7 1 0 1.169039 2.408030 -0.060075 8 1 0 3.163030 1.297071 -1.030371 9 1 0 3.160811 -1.326023 -1.005817 10 1 0 1.876758 1.137908 2.008223 11 1 0 0.075241 1.181501 1.861308 12 1 0 1.778312 -1.167415 2.061099 13 1 0 -0.017962 -1.109569 1.802719 14 1 0 1.148766 -2.413383 -0.035059 15 6 0 -1.407763 1.143636 -0.204879 16 6 0 -0.101959 0.771351 -0.863657 17 6 0 -0.106082 -0.766760 -0.870524 18 6 0 -1.407790 -1.141859 -0.207974 19 1 0 -0.061758 1.206818 -1.891173 20 1 0 -0.055756 -1.193427 -1.900406 21 8 0 -2.127546 0.000851 0.160469 22 8 0 -1.943727 2.209936 0.048451 23 8 0 -1.940777 -2.208528 0.050128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922286 0.9029573 0.6747421 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 475.0272854420 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) = -0.155559891146 A.U. after 12 cycles Convg = 0.3194D-08 -V/T = 0.9967 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 -0.000394924 -0.001444907 -0.001282997 2 6 0.000962119 -0.001230579 -0.000275876 3 6 -0.006513319 -0.026857467 0.000327473 4 6 0.000195276 -0.000982126 0.000501776 5 6 0.000339860 -0.001701840 0.000186128 6 6 0.015598672 -0.029837661 0.001927114 7 1 0.000109759 -0.000042059 -0.000095229 8 1 -0.000036774 -0.000241263 0.000056775 9 1 -0.000014261 -0.000179483 0.000203652 10 1 -0.000045704 0.000360188 -0.000128899 11 1 0.000068356 0.000266598 0.000039262 12 1 -0.000139334 0.000244769 -0.000271351 13 1 -0.000631177 0.002455341 -0.000697451 14 1 0.000000482 0.000084406 -0.000021660 15 6 0.000101405 0.000190979 -0.000089829 16 6 0.004914358 0.028537461 -0.000846696 17 6 -0.014338718 0.031340893 -0.001142478 18 6 0.000535275 -0.001487163 0.000506977 19 1 -0.000371661 0.000304422 0.000758245 20 1 -0.000175522 0.000656078 0.000063661 21 8 -0.000186505 -0.000615430 0.000269993 22 8 -0.000028039 0.000135515 -0.000024543 23 8 0.000050377 0.000043329 0.000035952 ------------------------------------------------------------------- Cartesian Forces: Max 0.031340893 RMS 0.007568376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017477435 RMS 0.002350879 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 13 14 15 16 17 DE= -5.37D-05 DEPred=-3.90D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 5.04D-02 DXNew= 5.0454D+00 1.5106D-01 Trust test= 1.38D+00 RLast= 5.04D-02 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 --- 0.00281 0.01100 0.01621 0.02037 0.02213 Eigenvalues --- 0.02614 0.02793 0.03007 0.03143 0.03470 Eigenvalues --- 0.03830 0.04189 0.04470 0.04654 0.04873 Eigenvalues --- 0.05032 0.05251 0.05738 0.06208 0.06543 Eigenvalues --- 0.06890 0.07296 0.07599 0.07710 0.07995 Eigenvalues --- 0.08510 0.08922 0.09405 0.10778 0.10937 Eigenvalues --- 0.12154 0.12780 0.13308 0.15975 0.17779 Eigenvalues --- 0.18200 0.19558 0.24925 0.25829 0.26170 Eigenvalues --- 0.26797 0.27730 0.29338 0.31048 0.31202 Eigenvalues --- 0.31328 0.31590 0.32346 0.33580 0.33661 Eigenvalues --- 0.33709 0.33786 0.34113 0.37976 0.38883 Eigenvalues --- 0.43234 0.50524 0.55907 0.65152 0.99289 Eigenvalues --- 1.161351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.03746109D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37878 -1.10407 -0.42478 0.06731 0.08275 Iteration 1 RMS(Cart)= 0.00648446 RMS(Int)= 0.00004908 Iteration 2 RMS(Cart)= 0.00004459 RMS(Int)= 0.00002608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002608 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53989 -0.00162 -0.00118 0.00069 -0.00047 2.53942 R2 2.82912 0.00060 0.00084 -0.00157 -0.00069 2.82843 R3 2.06678 0.00009 0.00039 0.00002 0.00041 2.06718 R4 5.25477 -0.00469 -0.00961 -0.00636 -0.01598 5.23879 R5 2.83233 0.00070 0.00296 -0.00103 0.00193 2.83427 R6 2.06717 -0.00010 -0.00032 -0.00022 -0.00054 2.06664 R7 5.26027 -0.00482 -0.00002 -0.00167 -0.00169 5.25858 R8 2.89320 -0.00064 -0.00216 -0.00029 -0.00247 2.89073 R9 2.10765 0.00010 -0.00004 0.00037 0.00033 2.10798 R10 3.00611 -0.01723 0.00000 0.00000 -0.00001 3.00609 R11 4.19845 -0.00633 0.00914 0.00385 0.01300 4.21145 R12 2.88307 -0.00166 0.00159 -0.00122 0.00037 2.88343 R13 2.11446 0.00035 0.00242 -0.00023 0.00218 2.11665 R14 2.11884 -0.00012 -0.00112 -0.00013 -0.00125 2.11759 R15 2.88987 0.00149 -0.00008 -0.00130 -0.00137 2.88851 R16 2.11268 0.00031 0.00136 0.00017 0.00153 2.11420 R17 2.12285 -0.00224 -0.00063 -0.00052 -0.00113 2.12173 R18 2.10637 -0.00001 -0.00047 0.00028 -0.00019 2.10618 R19 3.03441 -0.01748 0.00000 0.00000 0.00002 3.03443 R20 4.22923 -0.00709 -0.00388 -0.00470 -0.00859 4.22064 R21 4.61942 -0.00389 0.01521 0.01232 0.02754 4.64697 R22 2.85199 0.00012 -0.00042 0.00101 0.00059 2.85258 R23 2.64394 0.00042 0.00101 -0.00017 0.00084 2.64479 R24 2.30549 -0.00003 0.00012 -0.00007 0.00006 2.30555 R25 2.90665 0.00233 0.00085 -0.00152 -0.00068 2.90597 R26 2.11027 0.00598 0.00363 0.00004 0.00367 2.11394 R27 2.84974 0.00130 -0.00040 -0.00007 -0.00049 2.84925 R28 2.10875 0.00573 0.00093 -0.00082 0.00011 2.10886 R29 2.64534 -0.00004 0.00076 -0.00135 -0.00059 2.64474 R30 2.30552 -0.00007 0.00121 -0.00089 0.00032 2.30584 A1 2.00021 -0.00049 0.00129 0.00022 0.00154 2.00174 A2 2.19533 -0.00036 -0.00035 -0.00043 -0.00076 2.19457 A3 1.75214 0.00113 0.00295 0.00124 0.00421 1.75636 A4 2.08758 0.00086 -0.00100 0.00021 -0.00080 2.08678 A5 1.94718 -0.00072 -0.00205 -0.00148 -0.00353 1.94366 A6 2.00091 -0.00118 -0.00134 -0.00024 -0.00156 1.99935 A7 2.19536 -0.00009 0.00248 -0.00003 0.00244 2.19780 A8 1.77133 0.00037 -0.00257 -0.00187 -0.00448 1.76685 A9 2.08678 0.00128 -0.00112 0.00031 -0.00082 2.08596 A10 1.94097 -0.00038 -0.00266 -0.00109 -0.00373 1.93725 A11 1.88382 -0.00044 0.00169 0.00132 0.00301 1.88683 A12 1.97684 -0.00056 0.00028 -0.00002 0.00028 1.97712 A13 1.86096 0.00058 -0.00270 -0.00107 -0.00379 1.85717 A14 1.94894 -0.00055 -0.00204 0.00063 -0.00142 1.94753 A15 1.88366 0.00079 0.00174 -0.00065 0.00110 1.88476 A16 2.37700 0.00250 0.00084 -0.00151 -0.00068 2.37632 A17 1.90544 0.00030 0.00108 -0.00032 0.00076 1.90621 A18 1.59717 -0.00119 0.00341 0.00122 0.00463 1.60180 A19 1.92475 0.00032 0.00149 0.00055 0.00214 1.92689 A20 1.90151 -0.00078 -0.00301 0.00192 -0.00112 1.90039 A21 1.90887 0.00070 0.00302 -0.00049 0.00249 1.91136 A22 1.92666 0.00042 -0.00403 -0.00060 -0.00466 1.92200 A23 1.92288 -0.00065 0.00281 -0.00070 0.00208 1.92496 A24 1.87842 -0.00002 -0.00034 -0.00069 -0.00102 1.87740 A25 1.92836 -0.00179 -0.00176 0.00008 -0.00161 1.92675 A26 1.92879 0.00093 -0.00309 -0.00105 -0.00420 1.92458 A27 1.91613 0.00017 0.00318 0.00212 0.00531 1.92143 A28 1.90966 0.00074 -0.00187 0.00024 -0.00167 1.90799 A29 1.89148 0.00163 0.00486 0.00141 0.00619 1.89767 A30 1.88860 -0.00167 -0.00114 -0.00280 -0.00391 1.88468 A31 1.90160 -0.00067 0.00171 -0.00033 0.00143 1.90303 A32 1.98227 -0.00069 -0.00032 0.00034 0.00002 1.98229 A33 1.85329 0.00054 -0.00274 -0.00069 -0.00347 1.84982 A34 1.95348 -0.00097 0.00015 0.00022 0.00033 1.95381 A35 1.86520 0.00143 0.00068 0.00063 0.00132 1.86652 A36 2.35391 0.00315 0.00195 0.00152 0.00348 2.35739 A37 1.90175 0.00059 0.00042 -0.00019 0.00025 1.90199 A38 1.60439 -0.00131 -0.00115 -0.00115 -0.00229 1.60209 A39 1.78666 -0.00324 -0.00968 -0.00592 -0.01554 1.77112 A40 1.93652 0.00022 -0.00071 0.00058 -0.00017 1.93635 A41 2.32724 -0.00015 -0.00024 0.00020 -0.00010 2.32714 A42 2.01934 -0.00008 0.00100 -0.00076 0.00019 2.01953 A43 1.95001 -0.00090 -0.00012 -0.00078 -0.00092 1.94909 A44 1.90982 0.00073 -0.00133 -0.00043 -0.00176 1.90805 A45 1.81966 -0.00004 0.00054 -0.00041 0.00015 1.81981 A46 1.91410 -0.00209 -0.00243 0.00040 -0.00203 1.91207 A47 1.96702 -0.00103 -0.00146 -0.00167 -0.00316 1.96386 A48 1.90388 0.00057 0.00117 0.00083 0.00202 1.90590 A49 1.93342 0.00037 -0.00067 0.00044 -0.00024 1.93318 A50 1.82253 -0.00066 -0.00004 -0.00023 -0.00028 1.82225 A51 1.96746 -0.00030 -0.00046 0.00045 -0.00001 1.96746 A52 1.92763 -0.00302 0.00334 0.00154 0.00491 1.93254 A53 1.43773 0.00008 0.00211 -0.00005 0.00202 1.43975 A54 1.63590 -0.00120 0.00854 0.00804 0.01660 1.65250 A55 1.65682 0.00063 -0.00912 -0.00651 -0.01563 1.64120 A56 1.93523 0.00023 -0.00025 0.00125 0.00097 1.93620 A57 2.32886 -0.00030 -0.00132 0.00018 -0.00112 2.32774 A58 2.01905 0.00007 0.00153 -0.00142 0.00015 2.01920 A59 1.09380 -0.00365 -0.00102 -0.00055 -0.00157 1.09223 A60 1.09953 -0.00389 0.00224 0.00157 0.00381 1.10333 A61 1.91082 0.00027 0.00041 -0.00118 -0.00074 1.91008 D1 0.00586 0.00001 -0.00295 -0.00140 -0.00436 0.00150 D2 3.12980 0.00086 -0.00102 0.00095 -0.00007 3.12973 D3 -0.93707 0.00062 -0.00565 -0.00265 -0.00831 -0.94538 D4 -3.12340 -0.00082 -0.00025 -0.00187 -0.00215 -3.12555 D5 0.00054 0.00004 0.00168 0.00048 0.00215 0.00269 D6 2.21685 -0.00020 -0.00295 -0.00312 -0.00609 2.21076 D7 0.95444 -0.00067 -0.00014 -0.00067 -0.00080 0.95364 D8 -2.20480 0.00019 0.00179 0.00168 0.00349 -2.20131 D9 0.01151 -0.00006 -0.00284 -0.00193 -0.00475 0.00676 D10 -0.97619 -0.00230 0.00249 0.00038 0.00283 -0.97336 D11 3.11669 0.00001 0.00117 0.00010 0.00126 3.11796 D12 1.02711 -0.00068 0.00268 0.00060 0.00326 1.03037 D13 2.15389 -0.00154 -0.00001 0.00082 0.00076 2.15465 D14 -0.03641 0.00076 -0.00133 0.00053 -0.00081 -0.03721 D15 -2.12599 0.00008 0.00018 0.00103 0.00119 -2.12480 D16 -1.23118 -0.00097 0.00214 0.00235 0.00449 -1.22669 D17 2.68932 -0.00089 0.00165 0.00295 0.00463 2.69395 D18 0.98323 0.00172 0.00000 -0.00087 -0.00086 0.98237 D19 -3.13289 0.00030 -0.00116 0.00090 -0.00026 -3.13315 D20 -1.03679 0.00073 -0.00147 -0.00022 -0.00169 -1.03848 D21 -2.14190 0.00094 -0.00184 -0.00305 -0.00489 -2.14679 D22 0.02516 -0.00048 -0.00300 -0.00128 -0.00429 0.02087 D23 2.12127 -0.00006 -0.00331 -0.00240 -0.00572 2.11555 D24 1.21046 0.00137 0.00449 0.00342 0.00790 1.21836 D25 -2.69966 0.00128 0.00384 0.00119 0.00504 -2.69461 D26 -0.96804 -0.00153 0.00301 0.00461 0.00763 -0.96042 D27 1.14909 -0.00131 -0.00297 0.00545 0.00249 1.15159 D28 -3.08524 -0.00138 -0.00339 0.00544 0.00205 -3.08319 D29 3.13138 -0.00013 0.00281 0.00327 0.00608 3.13746 D30 -1.03467 0.00009 -0.00316 0.00411 0.00095 -1.03372 D31 1.01418 0.00002 -0.00358 0.00410 0.00050 1.01468 D32 1.03704 -0.00068 0.00159 0.00371 0.00529 1.04233 D33 -3.12900 -0.00046 -0.00439 0.00455 0.00015 -3.12885 D34 -1.08015 -0.00052 -0.00481 0.00453 -0.00029 -1.08044 D35 1.08805 0.00024 -0.00118 0.00175 0.00060 1.08865 D36 -3.07800 0.00047 -0.00715 0.00259 -0.00453 -3.08253 D37 -1.02915 0.00040 -0.00757 0.00258 -0.00498 -1.03412 D38 2.96885 0.00036 0.00543 0.00146 0.00688 2.97574 D39 0.96278 0.00048 0.00564 0.00267 0.00828 0.97106 D40 0.94873 0.00019 0.00399 0.00079 0.00477 0.95350 D41 -1.05735 0.00032 0.00420 0.00199 0.00617 -1.05118 D42 -1.17280 0.00021 0.00477 0.00061 0.00537 -1.16743 D43 3.10431 0.00033 0.00498 0.00181 0.00677 3.11108 D44 0.04437 -0.00076 -0.00322 -0.00573 -0.00897 0.03540 D45 2.16045 -0.00040 -0.00882 -0.00608 -0.01489 2.14556 D46 -2.04084 -0.00177 -0.01014 -0.00886 -0.01901 -2.05984 D47 -2.05774 -0.00027 0.00217 -0.00810 -0.00595 -2.06369 D48 0.05834 0.00009 -0.00343 -0.00845 -0.01187 0.04647 D49 2.14025 -0.00128 -0.00475 -0.01123 -0.01599 2.12426 D50 2.15320 -0.00010 0.00335 -0.00644 -0.00310 2.15011 D51 -2.01391 0.00026 -0.00225 -0.00678 -0.00901 -2.02292 D52 0.06800 -0.00111 -0.00358 -0.00956 -0.01313 0.05487 D53 0.90448 0.00247 0.00075 0.00371 0.00449 0.90897 D54 3.11142 0.00036 0.00176 0.00407 0.00583 3.11725 D55 -1.09109 0.00143 0.00279 0.00436 0.00715 -1.08393 D56 -1.13222 -0.00015 0.00187 0.00386 0.00568 -1.12654 D57 -1.22291 0.00197 0.00701 0.00482 0.01185 -1.21106 D58 0.98403 -0.00013 0.00802 0.00518 0.01319 0.99722 D59 3.06471 0.00094 0.00905 0.00547 0.01452 3.07923 D60 3.02358 -0.00064 0.00813 0.00497 0.01304 3.03662 D61 3.00451 0.00262 0.00664 0.00724 0.01394 3.01845 D62 -1.07174 0.00052 0.00765 0.00760 0.01528 -1.05646 D63 1.00895 0.00158 0.00868 0.00788 0.01660 1.02555 D64 0.96781 0.00001 0.00775 0.00738 0.01513 0.98294 D65 1.52044 0.00038 -0.00374 -0.00445 -0.00810 1.51234 D66 -0.58720 0.00146 -0.00648 -0.00668 -0.01321 -0.60041 D67 -2.65636 0.00060 -0.00631 -0.00619 -0.01247 -2.66883 D68 -0.98286 -0.00008 0.00203 0.00172 0.00377 -0.97909 D69 -2.97959 0.00018 0.00178 0.00128 0.00309 -2.97650 D70 1.04512 0.00009 0.00302 0.00131 0.00436 1.04948 D71 -0.95161 0.00036 0.00278 0.00087 0.00368 -0.94793 D72 -3.12420 0.00009 0.00382 0.00183 0.00566 -3.11854 D73 1.16226 0.00036 0.00357 0.00139 0.00498 1.16724 D74 0.07326 0.00064 0.00654 0.00675 0.01324 0.08650 D75 -1.85685 0.00027 0.00774 0.00645 0.01409 -1.84275 D76 2.39822 0.00027 0.00615 0.00760 0.01377 2.41199 D77 -2.05395 -0.00114 0.00465 -0.00117 0.00349 -2.05046 D78 0.00687 -0.00075 0.00333 -0.00231 0.00103 0.00790 D79 2.11719 -0.00304 0.00067 -0.00432 -0.00364 2.11355 D80 1.10330 0.00018 0.01122 -0.00262 0.00860 1.11190 D81 -3.11906 0.00057 0.00990 -0.00376 0.00614 -3.11292 D82 -1.00875 -0.00172 0.00724 -0.00576 0.00148 -1.00727 D83 -0.00465 0.00014 -0.00040 0.00481 0.00440 -0.00024 D84 3.12431 -0.00093 -0.00571 0.00599 0.00027 3.12458 D85 0.01444 -0.00006 -0.00495 -0.00297 -0.00793 0.00651 D86 2.08197 0.00030 -0.00519 -0.00219 -0.00739 2.07458 D87 -2.10824 -0.00393 -0.00140 -0.00022 -0.00163 -2.10987 D88 -2.07376 0.00066 -0.00445 -0.00162 -0.00607 -2.07983 D89 -0.00622 0.00101 -0.00470 -0.00083 -0.00553 -0.01176 D90 2.08675 -0.00322 -0.00091 0.00113 0.00023 2.08697 D91 2.13481 0.00373 -0.00110 -0.00097 -0.00208 2.13272 D92 -2.08085 0.00408 -0.00135 -0.00019 -0.00155 -2.08239 D93 0.01213 -0.00015 0.00244 0.00178 0.00421 0.01634 D94 2.71114 0.00159 0.00140 0.00055 0.00191 2.71305 D95 -1.55335 -0.00040 -0.00037 -0.00071 -0.00106 -1.55441 D96 0.46124 0.00077 -0.00419 -0.00366 -0.00785 0.45339 D97 2.05122 -0.00052 0.00585 0.00482 0.01068 2.06190 D98 -1.10220 -0.00022 0.00628 0.00543 0.01170 -1.09050 D99 -1.58605 0.00029 -0.00522 -0.00471 -0.00995 -1.59600 D100 0.00393 -0.00100 0.00482 0.00377 0.00858 0.01252 D101 3.13370 -0.00070 0.00525 0.00437 0.00961 -3.13988 D102 2.57759 0.00263 -0.00646 -0.00593 -0.01238 2.56522 D103 -2.11561 0.00134 0.00358 0.00255 0.00615 -2.10945 D104 1.01416 0.00164 0.00400 0.00315 0.00718 1.02133 D105 1.55525 0.00023 -0.00223 -0.00095 -0.00320 1.55206 D106 -2.69668 -0.00275 -0.00035 0.00005 -0.00034 -2.69702 D107 1.45339 0.00020 0.00260 -0.00240 0.00017 1.45356 D108 0.00030 0.00056 -0.00288 -0.00540 -0.00826 -0.00796 D109 -3.13176 0.00033 -0.00319 -0.00589 -0.00908 -3.14084 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.033407 0.001800 NO RMS Displacement 0.006491 0.001200 NO Predicted change in Energy=-5.542013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804129 0.580585 1.262033 2 6 0 0.529353 0.746811 1.261233 3 6 0 1.233175 0.133554 0.087335 4 6 0 0.619805 0.710991 -1.189519 5 6 0 -0.890753 0.495710 -1.198514 6 6 0 -1.339264 -0.186666 0.093620 7 1 0 2.339170 0.276655 0.112392 8 1 0 1.109410 1.284395 2.016570 9 1 0 -1.495244 0.962971 2.018851 10 1 0 0.853407 1.805222 -1.241208 11 1 0 1.087266 0.222765 -2.083284 12 1 0 -1.421247 1.475143 -1.303278 13 1 0 -1.182902 -0.151537 -2.068186 14 1 0 -2.443557 -0.334126 0.125159 15 6 0 1.363870 -2.123147 -1.126388 16 6 0 0.905446 -1.422502 0.129634 17 6 0 -0.619392 -1.621279 0.139454 18 6 0 -0.903975 -2.402530 -1.118319 19 1 0 1.403420 -1.883918 1.018731 20 1 0 -0.975910 -2.177326 1.038938 21 8 0 0.278264 -2.675190 -1.815939 22 8 0 2.460106 -2.310371 -1.628105 23 8 0 -1.927399 -2.835712 -1.622144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343803 0.000000 3 C 2.393818 1.499829 0.000000 4 C 2.838081 2.452682 1.529710 0.000000 5 C 2.463534 2.851334 2.509111 1.525848 0.000000 6 C 1.496741 2.392996 2.592301 2.508024 1.528532 7 H 3.360711 2.194611 1.115495 2.199962 3.492686 8 H 2.174007 1.093617 2.249823 3.293556 3.867744 9 H 1.093907 2.172488 3.444265 3.851047 3.306839 10 H 3.242434 2.736321 2.168807 1.120082 2.181453 11 H 3.859606 3.430989 2.177346 1.120581 2.184005 12 H 2.786017 3.303335 3.283233 2.182375 1.118789 13 H 3.430719 3.850178 3.250381 2.183063 1.122769 14 H 2.194744 3.361143 3.706551 3.493541 2.202712 15 C 4.208913 3.825417 2.565718 2.930863 3.456435 16 C 2.866589 2.475456 1.590757 2.524589 2.944460 17 C 2.478410 2.861093 2.552286 2.956562 2.519015 18 C 3.817725 4.199411 3.528844 3.467130 2.899380 19 H 3.317566 2.782721 2.228604 3.496280 3.980206 20 H 2.772247 3.296333 3.335532 3.981796 3.486913 21 O 4.609290 4.608917 3.524677 3.460531 3.435465 22 O 5.231229 4.628438 3.228136 3.564785 4.391684 23 O 4.609913 5.213824 4.661340 4.387996 3.514608 6 7 8 9 10 6 C 0.000000 7 H 3.707545 0.000000 8 H 3.443510 2.480674 0.000000 9 H 2.247779 4.336859 2.624413 0.000000 10 H 3.249183 2.525122 3.309066 4.105306 0.000000 11 H 3.285512 2.528074 4.235133 4.903548 1.807747 12 H 2.172477 4.192997 4.178756 3.362192 2.299316 13 H 2.167738 4.164523 4.899166 4.247771 2.942677 14 H 1.114542 4.821586 4.338274 2.483511 4.160978 15 C 3.541936 2.871383 4.642660 5.252732 3.963059 16 C 2.562676 2.223285 3.305968 3.875943 3.507153 17 C 1.605749 3.515106 3.867204 3.313246 3.976967 18 C 2.562874 4.382998 5.241629 4.638754 4.561652 19 H 3.355415 2.522926 3.334717 4.184170 4.361146 20 H 2.233468 4.227324 4.157865 3.330376 4.940258 21 O 3.529244 4.084015 5.572903 5.575586 4.553591 22 O 4.680776 3.120362 5.294372 6.297607 4.435005 23 O 3.210481 5.558691 6.279947 5.279545 5.423675 11 12 13 14 15 11 H 0.000000 12 H 2.910240 0.000000 13 H 2.300867 1.813280 0.000000 14 H 4.201673 2.521706 2.536405 0.000000 15 C 2.548620 4.553665 3.355633 4.389017 0.000000 16 C 2.763507 3.982849 3.287394 3.521421 1.509520 17 C 3.354660 3.508885 2.711338 2.232610 2.405734 18 C 3.433420 3.916393 2.459068 2.862665 2.285004 19 H 3.763053 4.965256 4.383978 4.242589 2.158780 20 H 4.445830 4.361746 3.714954 2.527127 3.188439 21 O 3.020613 4.514025 2.927022 4.081269 1.399561 22 O 2.916960 5.431439 4.257433 5.570044 1.220043 23 O 4.319159 4.352164 2.820996 3.094741 3.403818 16 17 18 19 20 16 C 0.000000 17 C 1.537771 0.000000 18 C 2.406626 1.507758 0.000000 19 H 1.118649 2.221233 3.187478 0.000000 20 H 2.221732 1.115959 2.170173 2.397438 0.000000 21 O 2.397465 2.395846 1.399538 3.150784 3.157711 22 O 2.508969 3.616963 3.403736 2.881699 4.351669 23 O 3.618135 2.507779 1.220197 4.355972 2.901751 21 22 23 21 O 0.000000 22 O 2.220091 0.000000 23 O 2.219972 4.418848 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 2.363703 -0.660832 -0.636637 2 6 0 2.357285 0.682953 -0.633860 3 6 0 1.137670 1.299116 -0.015501 4 6 0 1.002542 0.759047 1.409307 5 6 0 0.981921 -0.766634 1.400145 6 6 0 1.152969 -1.293124 -0.024621 7 1 0 1.150525 2.414413 -0.032115 8 1 0 3.149307 1.329198 -1.022532 9 1 0 3.164957 -1.295164 -1.026827 10 1 0 1.865078 1.129101 2.020597 11 1 0 0.063576 1.157619 1.873185 12 1 0 1.803053 -1.169253 2.044606 13 1 0 0.005459 -1.141597 1.808230 14 1 0 1.166648 -2.407076 -0.058198 15 6 0 -1.416240 1.138565 -0.201723 16 6 0 -0.106132 0.777192 -0.858745 17 6 0 -0.101294 -0.760495 -0.874068 18 6 0 -1.398950 -1.146358 -0.210341 19 1 0 -0.069407 1.216043 -1.887063 20 1 0 -0.045211 -1.181197 -1.906167 21 8 0 -2.130056 -0.010744 0.156502 22 8 0 -1.961383 2.200409 0.050884 23 8 0 -1.920416 -2.218249 0.050434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2916430 0.9031278 0.6749981 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 475.0050384011 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) = -0.155641102384 A.U. after 12 cycles Convg = 0.4901D-08 -V/T = 0.9967 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 -0.000835757 -0.000426971 -0.000900961 2 6 0.001467546 -0.001603997 -0.001165965 3 6 -0.006067289 -0.027332051 0.001726621 4 6 -0.000295853 0.000325514 0.000181945 5 6 0.000358191 -0.000508404 0.000386715 6 6 0.015784986 -0.030339358 0.001723903 7 1 0.000027136 -0.000101489 0.000047442 8 1 -0.000091815 -0.000114586 0.000172987 9 1 0.000040685 -0.000229158 0.000177744 10 1 0.000094487 -0.000155572 -0.000152436 11 1 0.000127931 -0.000097419 -0.000102574 12 1 -0.000209611 0.000012112 -0.000232147 13 1 -0.000277753 0.001800779 -0.000395076 14 1 -0.000080452 0.000063205 -0.000046028 15 6 0.000086120 -0.000305447 0.000121638 16 6 0.005310844 0.027792540 -0.000861320 17 6 -0.014805998 0.031372531 -0.001213271 18 6 -0.000113610 -0.001835425 0.000593997 19 1 -0.000605973 0.001383606 -0.000202868 20 1 -0.000074085 0.000122565 -0.000225964 21 8 0.000179728 -0.000135889 0.000343349 22 8 -0.000255284 0.000301234 -0.000069199 23 8 0.000235824 0.000011679 0.000091468 ------------------------------------------------------------------- Cartesian Forces: Max 0.031372531 RMS 0.007599347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017361800 RMS 0.002323428 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 14 15 16 17 18 DE= -8.12D-05 DEPred=-5.54D-05 R= 1.47D+00 SS= 1.41D+00 RLast= 9.39D-02 DXNew= 5.0454D+00 2.8174D-01 Trust test= 1.47D+00 RLast= 9.39D-02 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 --- 0.00278 0.01108 0.01306 0.02001 0.02136 Eigenvalues --- 0.02620 0.02810 0.03000 0.03170 0.03449 Eigenvalues --- 0.03865 0.04184 0.04396 0.04661 0.04896 Eigenvalues --- 0.04965 0.05217 0.05729 0.06184 0.06635 Eigenvalues --- 0.06895 0.07221 0.07602 0.07685 0.07781 Eigenvalues --- 0.08314 0.08896 0.09348 0.10790 0.10929 Eigenvalues --- 0.12078 0.12791 0.13284 0.16121 0.17694 Eigenvalues --- 0.17924 0.19592 0.24864 0.25705 0.26218 Eigenvalues --- 0.26808 0.27834 0.29513 0.31024 0.31185 Eigenvalues --- 0.31437 0.31766 0.32002 0.33630 0.33670 Eigenvalues --- 0.33707 0.33784 0.34203 0.37825 0.39274 Eigenvalues --- 0.43259 0.51199 0.56393 0.65840 0.99304 Eigenvalues --- 1.171131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.92974222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65351 -0.90372 0.19054 -0.01828 0.07794 Iteration 1 RMS(Cart)= 0.00402514 RMS(Int)= 0.00001893 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53942 -0.00127 -0.00004 0.00042 0.00038 2.53980 R2 2.82843 0.00077 -0.00106 -0.00016 -0.00121 2.82722 R3 2.06718 0.00002 0.00030 -0.00004 0.00026 2.06745 R4 5.23879 -0.00418 -0.00847 -0.00533 -0.01381 5.22498 R5 2.83427 0.00024 0.00035 -0.00054 -0.00018 2.83408 R6 2.06664 0.00001 -0.00035 0.00015 -0.00020 2.06644 R7 5.25858 -0.00496 -0.00379 -0.00526 -0.00906 5.24952 R8 2.89073 -0.00015 -0.00163 0.00064 -0.00100 2.88973 R9 2.10798 0.00001 0.00029 -0.00014 0.00016 2.10814 R10 3.00609 -0.01696 -0.00001 0.00000 0.00000 3.00610 R11 4.21145 -0.00686 0.00645 -0.00093 0.00555 4.21700 R12 2.88343 -0.00170 0.00000 0.00047 0.00048 2.88391 R13 2.11665 -0.00013 0.00141 -0.00077 0.00064 2.11729 R14 2.11759 0.00018 -0.00071 0.00070 -0.00001 2.11758 R15 2.88851 0.00145 -0.00103 -0.00031 -0.00133 2.88717 R16 2.11420 0.00013 0.00110 0.00016 0.00125 2.11546 R17 2.12173 -0.00198 -0.00092 0.00046 -0.00044 2.12128 R18 2.10618 0.00007 -0.00008 0.00021 0.00013 2.10631 R19 3.03443 -0.01736 0.00001 0.00000 0.00000 3.03442 R20 4.22064 -0.00706 -0.00344 -0.00339 -0.00685 4.21379 R21 4.64697 -0.00399 0.01227 0.00815 0.02043 4.66739 R22 2.85258 -0.00006 0.00019 -0.00053 -0.00035 2.85223 R23 2.64479 0.00013 0.00037 -0.00019 0.00017 2.64495 R24 2.30555 -0.00025 -0.00001 -0.00019 -0.00020 2.30534 R25 2.90597 0.00263 -0.00096 0.00024 -0.00071 2.90525 R26 2.11394 0.00525 0.00205 -0.00063 0.00140 2.11535 R27 2.84925 0.00123 -0.00013 -0.00033 -0.00047 2.84879 R28 2.10886 0.00549 0.00039 -0.00070 -0.00031 2.10855 R29 2.64474 0.00007 -0.00039 0.00079 0.00039 2.64514 R30 2.30584 -0.00024 -0.00001 0.00032 0.00031 2.30614 A1 2.00174 -0.00065 0.00114 -0.00026 0.00089 2.00263 A2 2.19457 -0.00027 -0.00094 -0.00008 -0.00101 2.19356 A3 1.75636 0.00102 0.00184 0.00067 0.00253 1.75889 A4 2.08678 0.00093 -0.00021 0.00036 0.00015 2.08693 A5 1.94366 -0.00063 -0.00242 -0.00225 -0.00468 1.93898 A6 1.99935 -0.00098 -0.00099 0.00061 -0.00039 1.99896 A7 2.19780 -0.00024 0.00080 -0.00077 0.00001 2.19782 A8 1.76685 0.00041 -0.00212 -0.00052 -0.00266 1.76419 A9 2.08596 0.00123 0.00022 0.00019 0.00042 2.08638 A10 1.93725 -0.00027 -0.00225 -0.00189 -0.00416 1.93309 A11 1.88683 -0.00063 0.00237 0.00023 0.00260 1.88944 A12 1.97712 -0.00052 0.00060 0.00009 0.00070 1.97782 A13 1.85717 0.00071 -0.00274 -0.00116 -0.00391 1.85326 A14 1.94753 -0.00045 -0.00049 0.00026 -0.00023 1.94730 A15 1.88476 0.00076 0.00014 0.00033 0.00046 1.88523 A16 2.37632 0.00236 -0.00065 0.00043 -0.00025 2.37608 A17 1.90621 0.00024 0.00000 0.00021 0.00020 1.90641 A18 1.60180 -0.00120 0.00213 0.00068 0.00282 1.60462 A19 1.92689 0.00021 0.00104 -0.00021 0.00085 1.92774 A20 1.90039 -0.00076 -0.00013 0.00014 0.00001 1.90040 A21 1.91136 0.00061 0.00139 -0.00129 0.00008 1.91143 A22 1.92200 0.00058 -0.00271 0.00172 -0.00100 1.92100 A23 1.92496 -0.00065 0.00142 -0.00018 0.00124 1.92620 A24 1.87740 -0.00001 -0.00106 -0.00018 -0.00124 1.87617 A25 1.92675 -0.00160 -0.00067 0.00042 -0.00024 1.92652 A26 1.92458 0.00095 -0.00240 0.00118 -0.00124 1.92334 A27 1.92143 0.00010 0.00331 -0.00003 0.00329 1.92473 A28 1.90799 0.00073 -0.00041 0.00001 -0.00040 1.90760 A29 1.89767 0.00136 0.00335 -0.00052 0.00278 1.90044 A30 1.88468 -0.00152 -0.00315 -0.00110 -0.00425 1.88044 A31 1.90303 -0.00089 0.00185 -0.00033 0.00153 1.90456 A32 1.98229 -0.00063 0.00001 0.00038 0.00038 1.98267 A33 1.84982 0.00068 -0.00224 -0.00067 -0.00292 1.84690 A34 1.95381 -0.00092 0.00005 -0.00001 0.00003 1.95384 A35 1.86652 0.00151 -0.00044 0.00085 0.00042 1.86693 A36 2.35739 0.00318 0.00051 0.00150 0.00201 2.35940 A37 1.90199 0.00049 0.00060 -0.00022 0.00039 1.90238 A38 1.60209 -0.00134 -0.00072 -0.00048 -0.00119 1.60090 A39 1.77112 -0.00297 -0.00700 -0.00129 -0.00828 1.76284 A40 1.93635 0.00025 -0.00011 -0.00043 -0.00053 1.93582 A41 2.32714 -0.00011 -0.00010 0.00031 0.00022 2.32736 A42 2.01953 -0.00016 0.00019 0.00013 0.00034 2.01987 A43 1.94909 -0.00080 -0.00048 0.00045 -0.00003 1.94906 A44 1.90805 0.00075 -0.00043 0.00021 -0.00024 1.90782 A45 1.81981 -0.00009 0.00023 0.00018 0.00043 1.82024 A46 1.91207 -0.00211 -0.00075 0.00005 -0.00070 1.91136 A47 1.96386 -0.00091 -0.00228 -0.00055 -0.00284 1.96102 A48 1.90590 0.00053 0.00079 0.00007 0.00088 1.90678 A49 1.93318 0.00045 0.00086 0.00129 0.00214 1.93532 A50 1.82225 -0.00066 -0.00021 0.00041 0.00019 1.82243 A51 1.96746 -0.00032 0.00031 0.00024 0.00056 1.96802 A52 1.93254 -0.00307 0.00103 0.00014 0.00118 1.93371 A53 1.43975 -0.00004 0.00019 -0.00150 -0.00133 1.43842 A54 1.65250 -0.00128 0.00837 0.00364 0.01202 1.66452 A55 1.64120 0.00076 -0.00594 -0.00263 -0.00855 1.63264 A56 1.93620 0.00006 0.00053 -0.00095 -0.00042 1.93578 A57 2.32774 -0.00017 -0.00059 0.00037 -0.00022 2.32752 A58 2.01920 0.00011 0.00003 0.00059 0.00064 2.01984 A59 1.09223 -0.00354 -0.00043 0.00109 0.00066 1.09289 A60 1.10333 -0.00390 0.00143 0.00168 0.00310 1.10644 A61 1.91008 0.00045 -0.00052 0.00077 0.00024 1.91031 D1 0.00150 0.00001 -0.00104 -0.00092 -0.00196 -0.00046 D2 3.12973 0.00095 0.00091 0.00192 0.00282 3.13255 D3 -0.94538 0.00079 -0.00400 -0.00200 -0.00601 -0.95139 D4 -3.12555 -0.00092 -0.00123 -0.00281 -0.00405 -3.12959 D5 0.00269 0.00002 0.00071 0.00003 0.00073 0.00342 D6 2.21076 -0.00013 -0.00420 -0.00389 -0.00810 2.20266 D7 0.95364 -0.00085 0.00106 -0.00018 0.00089 0.95453 D8 -2.20131 0.00009 0.00300 0.00266 0.00567 -2.19564 D9 0.00676 -0.00007 -0.00191 -0.00126 -0.00316 0.00360 D10 -0.97336 -0.00241 0.00206 0.00038 0.00244 -0.97093 D11 3.11796 -0.00003 0.00053 0.00037 0.00091 3.11887 D12 1.03037 -0.00073 0.00128 0.00087 0.00215 1.03252 D13 2.15465 -0.00155 0.00225 0.00214 0.00437 2.15903 D14 -0.03721 0.00082 0.00072 0.00213 0.00285 -0.03436 D15 -2.12480 0.00012 0.00147 0.00263 0.00409 -2.12071 D16 -1.22669 -0.00088 0.00171 0.00140 0.00311 -1.22357 D17 2.69395 -0.00089 0.00311 0.00249 0.00560 2.69955 D18 0.98237 0.00180 -0.00180 0.00004 -0.00177 0.98060 D19 -3.13315 0.00039 -0.00025 0.00060 0.00036 -3.13279 D20 -1.03848 0.00086 -0.00172 0.00013 -0.00158 -1.04006 D21 -2.14679 0.00094 -0.00360 -0.00259 -0.00621 -2.15300 D22 0.02087 -0.00047 -0.00205 -0.00203 -0.00408 0.01679 D23 2.11555 0.00000 -0.00353 -0.00250 -0.00603 2.10952 D24 1.21836 0.00133 0.00377 0.00176 0.00552 1.22388 D25 -2.69461 0.00115 0.00163 -0.00089 0.00075 -2.69386 D26 -0.96042 -0.00160 0.00314 0.00207 0.00521 -0.95520 D27 1.15159 -0.00123 0.00036 0.00415 0.00451 1.15610 D28 -3.08319 -0.00133 -0.00020 0.00327 0.00307 -3.08012 D29 3.13746 -0.00018 0.00100 0.00161 0.00262 3.14008 D30 -1.03372 0.00019 -0.00178 0.00370 0.00191 -1.03181 D31 1.01468 0.00009 -0.00234 0.00282 0.00047 1.01516 D32 1.04233 -0.00070 0.00121 0.00099 0.00220 1.04453 D33 -3.12885 -0.00033 -0.00157 0.00307 0.00150 -3.12735 D34 -1.08044 -0.00043 -0.00213 0.00220 0.00006 -1.08038 D35 1.08865 0.00021 -0.00141 -0.00036 -0.00176 1.08690 D36 -3.08253 0.00058 -0.00419 0.00172 -0.00246 -3.08498 D37 -1.03412 0.00048 -0.00475 0.00085 -0.00390 -1.03802 D38 2.97574 0.00022 0.00399 0.00170 0.00569 2.98142 D39 0.97106 0.00034 0.00424 0.00110 0.00533 0.97639 D40 0.95350 0.00022 0.00255 0.00186 0.00442 0.95792 D41 -1.05118 0.00034 0.00280 0.00126 0.00406 -1.04712 D42 -1.16743 0.00016 0.00306 0.00123 0.00429 -1.16314 D43 3.11108 0.00027 0.00331 0.00063 0.00394 3.11501 D44 0.03540 -0.00080 -0.00233 -0.00244 -0.00477 0.03062 D45 2.14556 -0.00031 -0.00486 -0.00139 -0.00623 2.13932 D46 -2.05984 -0.00154 -0.00817 -0.00204 -0.01020 -2.07004 D47 -2.06369 -0.00036 -0.00109 -0.00359 -0.00468 -2.06837 D48 0.04647 0.00012 -0.00362 -0.00253 -0.00614 0.04033 D49 2.12426 -0.00110 -0.00693 -0.00318 -0.01011 2.11415 D50 2.15011 -0.00032 0.00102 -0.00432 -0.00331 2.14680 D51 -2.02292 0.00017 -0.00151 -0.00326 -0.00477 -2.02769 D52 0.05487 -0.00105 -0.00483 -0.00391 -0.00873 0.04614 D53 0.90897 0.00258 -0.00028 0.00160 0.00133 0.91030 D54 3.11725 0.00041 0.00118 0.00184 0.00301 3.12026 D55 -1.08393 0.00144 0.00167 0.00210 0.00377 -1.08016 D56 -1.12654 -0.00006 0.00053 0.00244 0.00295 -1.12360 D57 -1.21106 0.00195 0.00340 -0.00014 0.00328 -1.20777 D58 0.99722 -0.00022 0.00486 0.00010 0.00497 1.00219 D59 3.07923 0.00081 0.00535 0.00036 0.00572 3.08495 D60 3.03662 -0.00069 0.00421 0.00071 0.00490 3.04152 D61 3.01845 0.00258 0.00550 0.00148 0.00702 3.02547 D62 -1.05646 0.00041 0.00696 0.00172 0.00870 -1.04775 D63 1.02555 0.00144 0.00745 0.00198 0.00946 1.03501 D64 0.98294 -0.00006 0.00631 0.00233 0.00864 0.99157 D65 1.51234 0.00050 -0.00316 -0.00116 -0.00426 1.50809 D66 -0.60041 0.00155 -0.00645 -0.00132 -0.00777 -0.60818 D67 -2.66883 0.00078 -0.00606 -0.00042 -0.00644 -2.67528 D68 -0.97909 -0.00003 0.00152 0.00055 0.00207 -0.97703 D69 -2.97650 0.00021 0.00084 -0.00071 0.00014 -2.97636 D70 1.04948 -0.00001 0.00235 0.00025 0.00261 1.05209 D71 -0.94793 0.00023 0.00168 -0.00100 0.00069 -0.94724 D72 -3.11854 0.00005 0.00250 0.00061 0.00311 -3.11542 D73 1.16724 0.00028 0.00182 -0.00064 0.00119 1.16843 D74 0.08650 0.00058 0.00608 0.00161 0.00765 0.09415 D75 -1.84275 0.00038 0.00645 0.00303 0.00944 -1.83331 D76 2.41199 0.00032 0.00616 0.00233 0.00850 2.42050 D77 -2.05046 -0.00113 -0.00113 -0.00173 -0.00284 -2.05330 D78 0.00790 -0.00070 -0.00175 -0.00115 -0.00289 0.00501 D79 2.11355 -0.00289 -0.00468 -0.00167 -0.00634 2.10721 D80 1.11190 0.00002 -0.00257 -0.00236 -0.00493 1.10698 D81 -3.11292 0.00045 -0.00319 -0.00178 -0.00498 -3.11790 D82 -1.00727 -0.00173 -0.00612 -0.00230 -0.00842 -1.01570 D83 -0.00024 0.00003 0.00470 0.00236 0.00706 0.00681 D84 3.12458 -0.00090 0.00586 0.00288 0.00874 3.13332 D85 0.00651 -0.00001 -0.00350 -0.00143 -0.00494 0.00158 D86 2.07458 0.00042 -0.00224 0.00033 -0.00192 2.07266 D87 -2.10987 -0.00390 -0.00095 0.00089 -0.00007 -2.10994 D88 -2.07983 0.00061 -0.00286 -0.00216 -0.00501 -2.08484 D89 -0.01176 0.00104 -0.00159 -0.00040 -0.00200 -0.01375 D90 2.08697 -0.00328 -0.00031 0.00016 -0.00014 2.08683 D91 2.13272 0.00367 -0.00091 -0.00205 -0.00297 2.12975 D92 -2.08239 0.00409 0.00035 -0.00029 0.00005 -2.08235 D93 0.01634 -0.00022 0.00164 0.00027 0.00190 0.01824 D94 2.71305 0.00150 0.00107 0.00029 0.00132 2.71438 D95 -1.55441 -0.00047 -0.00048 0.00022 -0.00026 -1.55468 D96 0.45339 0.00078 -0.00328 -0.00069 -0.00396 0.44942 D97 2.06190 -0.00062 0.00575 0.00278 0.00853 2.07043 D98 -1.09050 -0.00025 0.00468 0.00443 0.00911 -1.08139 D99 -1.59600 0.00031 -0.00451 -0.00163 -0.00614 -1.60214 D100 0.01252 -0.00109 0.00452 0.00183 0.00635 0.01887 D101 -3.13988 -0.00072 0.00345 0.00348 0.00693 -3.13295 D102 2.56522 0.00273 -0.00532 -0.00225 -0.00756 2.55766 D103 -2.10945 0.00133 0.00370 0.00122 0.00494 -2.10452 D104 1.02133 0.00170 0.00263 0.00287 0.00552 1.02685 D105 1.55206 0.00023 -0.00154 -0.00123 -0.00278 1.54928 D106 -2.69702 -0.00281 -0.00092 -0.00047 -0.00142 -2.69844 D107 1.45356 0.00016 -0.00244 -0.00291 -0.00538 1.44818 D108 -0.00796 0.00068 -0.00581 -0.00264 -0.00845 -0.01641 D109 -3.14084 0.00039 -0.00494 -0.00397 -0.00891 3.13344 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.019269 0.001800 NO RMS Displacement 0.004027 0.001200 NO Predicted change in Energy=-2.677845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803066 0.577501 1.262347 2 6 0 0.530402 0.745455 1.260153 3 6 0 1.232969 0.134991 0.084174 4 6 0 0.617933 0.709625 -1.192508 5 6 0 -0.893382 0.497785 -1.198486 6 6 0 -1.339987 -0.185671 0.092902 7 1 0 2.339030 0.278550 0.107233 8 1 0 1.111140 1.278818 2.017803 9 1 0 -1.492559 0.955139 2.023218 10 1 0 0.852958 1.803729 -1.247645 11 1 0 1.083904 0.219502 -2.086004 12 1 0 -1.420977 1.480005 -1.298795 13 1 0 -1.193098 -0.142124 -2.070707 14 1 0 -2.444259 -0.333579 0.125576 15 6 0 1.367515 -2.125639 -1.121408 16 6 0 0.905531 -1.421002 0.130849 17 6 0 -0.618950 -1.619729 0.137697 18 6 0 -0.901074 -2.402627 -1.119312 19 1 0 1.399120 -1.882493 1.023281 20 1 0 -0.978128 -2.172740 1.037791 21 8 0 0.283815 -2.683236 -1.809664 22 8 0 2.464569 -2.310617 -1.621904 23 8 0 -1.924485 -2.831144 -1.627525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344005 0.000000 3 C 2.393604 1.499731 0.000000 4 C 2.839544 2.454485 1.529180 0.000000 5 C 2.463780 2.851914 2.509623 1.526101 0.000000 6 C 1.496101 2.393288 2.592876 2.507446 1.527826 7 H 3.361016 2.195077 1.115577 2.199393 3.493059 8 H 2.174108 1.093511 2.249911 3.297474 3.869450 9 H 1.094046 2.172235 3.443985 3.854263 3.308710 10 H 3.247478 2.740993 2.168603 1.120420 2.181195 11 H 3.860087 3.432166 2.176933 1.120573 2.185129 12 H 2.784919 3.300858 3.281020 2.182186 1.119453 13 H 3.432089 3.853944 3.256702 2.185530 1.122534 14 H 2.194500 3.361575 3.707192 3.493227 2.202164 15 C 4.207217 3.823058 2.565538 2.933539 3.464095 16 C 2.862447 2.471757 1.590758 2.524591 2.947026 17 C 2.475188 2.859198 2.551767 2.953848 2.518842 18 C 3.816158 4.197785 3.527325 3.463936 2.901502 19 H 3.310339 2.777929 2.231540 3.498436 3.982153 20 H 2.764941 3.292563 3.335260 3.978653 3.484225 21 O 4.609877 4.608742 3.525610 3.464682 3.446480 22 O 5.228534 4.624590 3.226227 3.565993 4.397982 23 O 4.607364 5.211258 4.658045 4.380658 3.511270 6 7 8 9 10 6 C 0.000000 7 H 3.708218 0.000000 8 H 3.443545 2.481638 0.000000 9 H 2.247408 4.337032 2.623747 0.000000 10 H 3.250198 2.523941 3.317430 4.113405 0.000000 11 H 3.284364 2.527671 4.238410 4.905612 1.807196 12 H 2.172062 4.190234 4.177549 3.363982 2.297431 13 H 2.169026 4.170890 4.903520 4.248986 2.941109 14 H 1.114612 4.822333 4.338342 2.483460 4.162386 15 C 3.545221 2.869412 4.637963 5.249751 3.964926 16 C 2.563169 2.223501 3.300287 3.870134 3.507407 17 C 1.605748 3.514831 3.863883 3.308826 3.975645 18 C 2.564566 4.380799 5.238657 4.636803 4.559224 19 H 3.353733 2.528375 3.326543 4.172989 4.363901 20 H 2.229844 4.228274 4.151954 3.319538 4.938462 21 O 3.534731 4.082962 5.570623 5.575326 4.557702 22 O 4.683013 3.116000 5.288031 6.293722 4.434547 23 O 3.209366 5.554920 6.276561 5.277350 5.416691 11 12 13 14 15 11 H 0.000000 12 H 2.912558 0.000000 13 H 2.305590 1.810823 0.000000 14 H 4.200585 2.522900 2.534899 0.000000 15 C 2.551582 4.561559 3.375239 4.392729 0.000000 16 C 2.763604 3.984013 3.299488 3.521875 1.509335 17 C 3.350721 3.509289 2.718457 2.232953 2.405688 18 C 3.427855 3.921396 2.469879 2.865680 2.285437 19 H 3.766351 4.965015 4.395594 4.239879 2.158660 20 H 4.442173 4.358704 3.719190 2.522735 3.188479 21 O 3.023639 4.527679 2.950706 4.087594 1.399648 22 O 2.919440 5.437894 4.275783 5.573056 1.219935 23 O 4.308949 4.352883 2.821730 3.095376 3.404578 16 17 18 19 20 16 C 0.000000 17 C 1.537394 0.000000 18 C 2.406306 1.507512 0.000000 19 H 1.119393 2.219440 3.186243 0.000000 20 H 2.221671 1.115796 2.170687 2.394945 0.000000 21 O 2.396948 2.395464 1.399747 3.148123 3.156123 22 O 2.508816 3.616851 3.404207 2.883657 4.352603 23 O 3.617923 2.507579 1.220359 4.355808 2.903962 21 22 23 21 O 0.000000 22 O 2.220313 0.000000 23 O 2.220729 4.419816 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 2.362640 -0.652293 -0.642771 2 6 0 2.352969 0.691646 -0.633640 3 6 0 1.133589 1.301346 -0.008685 4 6 0 0.999552 0.754374 1.413021 5 6 0 0.987995 -0.771613 1.398387 6 6 0 1.157510 -1.291345 -0.028286 7 1 0 1.142446 2.416832 -0.019859 8 1 0 3.140285 1.341605 -1.025370 9 1 0 3.163344 -1.281988 -1.041887 10 1 0 1.859554 1.126405 2.027294 11 1 0 0.058649 1.146991 1.878037 12 1 0 1.815412 -1.170577 2.038217 13 1 0 0.018714 -1.157332 1.812871 14 1 0 1.174662 -2.405166 -0.066599 15 6 0 -1.419399 1.137238 -0.201830 16 6 0 -0.107234 0.778756 -0.855897 17 6 0 -0.099473 -0.758517 -0.873575 18 6 0 -1.396499 -1.148065 -0.211329 19 1 0 -0.070718 1.216628 -1.885448 20 1 0 -0.040121 -1.178036 -1.905796 21 8 0 -2.133602 -0.014104 0.149371 22 8 0 -1.964947 2.197775 0.054841 23 8 0 -1.912967 -2.221735 0.052809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2908543 0.9032781 0.6751132 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 474.9811798123 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) = -0.155688174462 A.U. after 11 cycles Convg = 0.6752D-08 -V/T = 0.9967 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 -0.000622684 0.000253821 -0.000388267 2 6 0.001183440 -0.001487489 -0.001220335 3 6 -0.005896358 -0.027690321 0.002217908 4 6 -0.000524236 0.000632920 -0.000021048 5 6 0.000333160 0.000387707 0.000153850 6 6 0.015757457 -0.030768128 0.001373979 7 1 -0.000025861 -0.000084665 0.000083586 8 1 -0.000076443 0.000008478 0.000154364 9 1 0.000047564 -0.000186320 0.000086636 10 1 0.000066868 -0.000298967 -0.000095598 11 1 0.000016004 -0.000207752 -0.000087764 12 1 -0.000060158 -0.000143966 -0.000074372 13 1 0.000038005 0.001377609 -0.000242261 14 1 -0.000053076 0.000056125 -0.000043212 15 6 -0.000243572 -0.000265863 0.000109779 16 6 0.005597405 0.027249915 -0.000775697 17 6 -0.015272399 0.031338390 -0.001224438 18 6 -0.000244639 -0.001942491 0.000441691 19 1 -0.000551282 0.001835446 -0.000558417 20 1 0.000016583 -0.000279863 -0.000175063 21 8 -0.000052066 0.000010177 0.000187160 22 8 -0.000106854 0.000151793 -0.000117692 23 8 0.000673142 0.000053442 0.000215211 ------------------------------------------------------------------- Cartesian Forces: Max 0.031338390 RMS 0.007625654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017338614 RMS 0.002312654 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 14 15 16 17 18 19 DE= -4.71D-05 DEPred=-2.68D-05 R= 1.76D+00 SS= 1.41D+00 RLast= 6.37D-02 DXNew= 5.0454D+00 1.9102D-01 Trust test= 1.76D+00 RLast= 6.37D-02 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 --- 0.00261 0.00961 0.01131 0.01935 0.02118 Eigenvalues --- 0.02621 0.02824 0.02987 0.03181 0.03449 Eigenvalues --- 0.03818 0.04118 0.04349 0.04632 0.04775 Eigenvalues --- 0.04966 0.05215 0.05684 0.06193 0.06599 Eigenvalues --- 0.06913 0.07130 0.07566 0.07674 0.07745 Eigenvalues --- 0.08248 0.08910 0.09320 0.10788 0.10923 Eigenvalues --- 0.12018 0.12792 0.13242 0.15907 0.16676 Eigenvalues --- 0.17891 0.20052 0.24935 0.25856 0.26344 Eigenvalues --- 0.26770 0.27921 0.29822 0.30545 0.31159 Eigenvalues --- 0.31317 0.31857 0.32580 0.33633 0.33672 Eigenvalues --- 0.33759 0.33845 0.34204 0.37758 0.40498 Eigenvalues --- 0.43400 0.48982 0.54596 0.65367 0.99854 Eigenvalues --- 1.176471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.79643432D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09570 -1.18257 -0.19873 0.22364 0.06197 Iteration 1 RMS(Cart)= 0.00432001 RMS(Int)= 0.00001832 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000870 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53980 -0.00137 0.00067 -0.00011 0.00056 2.54036 R2 2.82722 0.00113 -0.00163 0.00039 -0.00124 2.82598 R3 2.06745 -0.00003 0.00021 -0.00006 0.00015 2.06760 R4 5.22498 -0.00379 -0.01173 -0.00208 -0.01381 5.21117 R5 2.83408 0.00030 -0.00110 -0.00037 -0.00147 2.83261 R6 2.06644 0.00007 -0.00014 0.00025 0.00011 2.06655 R7 5.24952 -0.00482 -0.01103 -0.00295 -0.01398 5.23554 R8 2.88973 0.00003 -0.00068 0.00050 -0.00019 2.88955 R9 2.10814 -0.00003 0.00016 -0.00015 0.00001 2.10814 R10 3.00610 -0.01682 0.00000 0.00000 0.00000 3.00610 R11 4.21700 -0.00710 0.00305 -0.00164 0.00142 4.21842 R12 2.88391 -0.00202 0.00018 -0.00113 -0.00094 2.88297 R13 2.11729 -0.00027 0.00019 -0.00030 -0.00011 2.11718 R14 2.11758 0.00017 0.00026 0.00014 0.00040 2.11798 R15 2.88717 0.00155 -0.00140 0.00032 -0.00108 2.88609 R16 2.11546 -0.00009 0.00109 -0.00033 0.00076 2.11622 R17 2.12128 -0.00185 -0.00042 0.00000 -0.00043 2.12085 R18 2.10631 0.00004 0.00024 -0.00008 0.00015 2.10646 R19 3.03442 -0.01734 0.00000 0.00000 0.00000 3.03442 R20 4.21379 -0.00700 -0.00523 -0.00111 -0.00634 4.20746 R21 4.66739 -0.00405 0.01561 0.01077 0.02638 4.69377 R22 2.85223 0.00003 -0.00044 0.00034 -0.00009 2.85214 R23 2.64495 0.00010 -0.00011 0.00002 -0.00009 2.64487 R24 2.30534 -0.00007 -0.00027 0.00029 0.00002 2.30536 R25 2.90525 0.00275 -0.00102 0.00034 -0.00068 2.90458 R26 2.11535 0.00500 0.00064 -0.00019 0.00045 2.11579 R27 2.84879 0.00129 -0.00035 0.00003 -0.00033 2.84846 R28 2.10855 0.00550 -0.00033 -0.00003 -0.00037 2.10818 R29 2.64514 -0.00016 0.00031 -0.00043 -0.00013 2.64501 R30 2.30614 -0.00067 0.00006 -0.00037 -0.00031 2.30583 A1 2.00263 -0.00073 0.00077 -0.00044 0.00034 2.00297 A2 2.19356 -0.00022 -0.00117 0.00021 -0.00097 2.19259 A3 1.75889 0.00102 0.00163 0.00042 0.00206 1.76095 A4 2.08693 0.00096 0.00044 0.00023 0.00067 2.08760 A5 1.93898 -0.00058 -0.00472 -0.00108 -0.00581 1.93317 A6 1.99896 -0.00092 -0.00012 0.00037 0.00025 1.99921 A7 2.19782 -0.00025 -0.00078 -0.00049 -0.00129 2.19653 A8 1.76419 0.00045 -0.00190 -0.00004 -0.00194 1.76225 A9 2.08638 0.00118 0.00093 0.00013 0.00106 2.08744 A10 1.93309 -0.00022 -0.00396 -0.00054 -0.00453 1.92856 A11 1.88944 -0.00073 0.00240 0.00040 0.00278 1.89222 A12 1.97782 -0.00051 0.00090 -0.00003 0.00086 1.97868 A13 1.85326 0.00081 -0.00380 -0.00014 -0.00394 1.84932 A14 1.94730 -0.00043 0.00031 -0.00017 0.00013 1.94743 A15 1.88523 0.00073 0.00014 -0.00030 -0.00015 1.88507 A16 2.37608 0.00232 -0.00022 0.00007 -0.00015 2.37593 A17 1.90641 0.00024 -0.00016 0.00023 0.00007 1.90648 A18 1.60462 -0.00120 0.00196 0.00025 0.00221 1.60684 A19 1.92774 0.00025 0.00043 0.00018 0.00061 1.92835 A20 1.90040 -0.00078 0.00065 0.00012 0.00077 1.90117 A21 1.91143 0.00060 -0.00052 -0.00027 -0.00078 1.91065 A22 1.92100 0.00059 -0.00009 0.00036 0.00027 1.92127 A23 1.92620 -0.00072 0.00086 -0.00084 0.00003 1.92622 A24 1.87617 0.00004 -0.00138 0.00046 -0.00092 1.87524 A25 1.92652 -0.00155 0.00024 0.00009 0.00034 1.92686 A26 1.92334 0.00094 -0.00046 0.00014 -0.00032 1.92302 A27 1.92473 0.00006 0.00262 -0.00058 0.00202 1.92675 A28 1.90760 0.00073 0.00022 -0.00016 0.00007 1.90766 A29 1.90044 0.00124 0.00163 -0.00015 0.00149 1.90193 A30 1.88044 -0.00138 -0.00436 0.00067 -0.00368 1.87675 A31 1.90456 -0.00100 0.00170 -0.00068 0.00102 1.90558 A32 1.98267 -0.00061 0.00045 0.00015 0.00060 1.98327 A33 1.84690 0.00077 -0.00259 -0.00023 -0.00283 1.84408 A34 1.95384 -0.00089 -0.00007 -0.00001 -0.00008 1.95376 A35 1.86693 0.00155 -0.00025 0.00114 0.00089 1.86782 A36 2.35940 0.00323 0.00093 0.00144 0.00237 2.36177 A37 1.90238 0.00044 0.00055 -0.00029 0.00027 1.90265 A38 1.60090 -0.00136 -0.00058 -0.00024 -0.00082 1.60008 A39 1.76284 -0.00282 -0.00509 -0.00171 -0.00681 1.75602 A40 1.93582 0.00031 -0.00043 0.00020 -0.00023 1.93559 A41 2.32736 -0.00008 0.00027 -0.00004 0.00025 2.32761 A42 2.01987 -0.00024 0.00020 -0.00019 0.00002 2.01989 A43 1.94906 -0.00073 0.00013 0.00089 0.00103 1.95008 A44 1.90782 0.00072 0.00038 -0.00020 0.00018 1.90799 A45 1.82024 -0.00018 0.00039 -0.00020 0.00019 1.82042 A46 1.91136 -0.00205 -0.00001 0.00008 0.00007 1.91143 A47 1.96102 -0.00080 -0.00284 0.00057 -0.00227 1.95875 A48 1.90678 0.00051 0.00040 -0.00001 0.00039 1.90717 A49 1.93532 0.00048 0.00288 0.00153 0.00441 1.93973 A50 1.82243 -0.00071 0.00022 -0.00022 -0.00002 1.82242 A51 1.96802 -0.00035 0.00071 -0.00026 0.00046 1.96848 A52 1.93371 -0.00301 -0.00045 -0.00021 -0.00065 1.93306 A53 1.43842 -0.00008 -0.00239 -0.00174 -0.00411 1.43431 A54 1.66452 -0.00132 0.00955 0.00266 0.01220 1.67672 A55 1.63264 0.00083 -0.00496 -0.00133 -0.00629 1.62635 A56 1.93578 0.00018 -0.00051 0.00047 -0.00003 1.93575 A57 2.32752 -0.00011 0.00008 0.00034 0.00040 2.32793 A58 2.01984 -0.00007 0.00042 -0.00080 -0.00037 2.01947 A59 1.09289 -0.00345 0.00124 0.00101 0.00226 1.09515 A60 1.10644 -0.00386 0.00232 0.00084 0.00316 1.10959 A61 1.91031 0.00042 0.00022 -0.00027 -0.00009 1.91023 D1 -0.00046 -0.00001 -0.00060 -0.00111 -0.00171 -0.00218 D2 3.13255 0.00094 0.00376 -0.00017 0.00357 3.13613 D3 -0.95139 0.00090 -0.00460 -0.00138 -0.00598 -0.95737 D4 -3.12959 -0.00094 -0.00423 -0.00160 -0.00583 -3.13542 D5 0.00342 0.00002 0.00013 -0.00067 -0.00054 0.00288 D6 2.20266 -0.00003 -0.00822 -0.00187 -0.01010 2.19257 D7 0.95453 -0.00097 0.00180 -0.00063 0.00117 0.95570 D8 -2.19564 -0.00002 0.00616 0.00031 0.00646 -2.18918 D9 0.00360 -0.00006 -0.00219 -0.00090 -0.00309 0.00051 D10 -0.97093 -0.00244 0.00221 0.00006 0.00227 -0.96866 D11 3.11887 -0.00002 0.00062 0.00051 0.00113 3.11999 D12 1.03252 -0.00073 0.00140 0.00093 0.00233 1.03484 D13 2.15903 -0.00158 0.00558 0.00052 0.00610 2.16513 D14 -0.03436 0.00083 0.00400 0.00097 0.00496 -0.02940 D15 -2.12071 0.00013 0.00477 0.00139 0.00616 -2.11455 D16 -1.22357 -0.00087 0.00213 0.00073 0.00286 -1.22071 D17 2.69955 -0.00096 0.00551 0.00087 0.00637 2.70592 D18 0.98060 0.00184 -0.00231 0.00012 -0.00219 0.97841 D19 -3.13279 0.00039 0.00049 0.00018 0.00067 -3.13212 D20 -1.04006 0.00093 -0.00171 0.00036 -0.00135 -1.04141 D21 -2.15300 0.00096 -0.00635 -0.00075 -0.00711 -2.16011 D22 0.01679 -0.00049 -0.00355 -0.00069 -0.00425 0.01254 D23 2.10952 0.00005 -0.00575 -0.00051 -0.00627 2.10325 D24 1.22388 0.00126 0.00429 0.00052 0.00481 1.22869 D25 -2.69386 0.00113 -0.00075 -0.00049 -0.00122 -2.69508 D26 -0.95520 -0.00165 0.00362 0.00262 0.00623 -0.94898 D27 1.15610 -0.00126 0.00419 0.00325 0.00743 1.16353 D28 -3.08012 -0.00132 0.00259 0.00372 0.00632 -3.07380 D29 3.14008 -0.00019 0.00055 0.00248 0.00303 -3.14008 D30 -1.03181 0.00020 0.00112 0.00311 0.00423 -1.02757 D31 1.01516 0.00015 -0.00047 0.00359 0.00312 1.01828 D32 1.04453 -0.00069 0.00047 0.00250 0.00296 1.04749 D33 -3.12735 -0.00031 0.00103 0.00313 0.00416 -3.12318 D34 -1.08038 -0.00036 -0.00056 0.00361 0.00305 -1.07733 D35 1.08690 0.00020 -0.00308 0.00221 -0.00088 1.08601 D36 -3.08498 0.00059 -0.00251 0.00284 0.00032 -3.08466 D37 -1.03802 0.00054 -0.00411 0.00331 -0.00079 -1.03881 D38 2.98142 0.00008 0.00475 0.00074 0.00548 2.98690 D39 0.97639 0.00028 0.00396 0.00060 0.00456 0.98095 D40 0.95792 0.00016 0.00382 0.00050 0.00431 0.96223 D41 -1.04712 0.00036 0.00303 0.00036 0.00339 -1.04373 D42 -1.16314 0.00009 0.00345 0.00076 0.00421 -1.15894 D43 3.11501 0.00029 0.00266 0.00062 0.00328 3.11829 D44 0.03062 -0.00083 -0.00222 -0.00373 -0.00595 0.02467 D45 2.13932 -0.00032 -0.00207 -0.00379 -0.00586 2.13347 D46 -2.07004 -0.00141 -0.00611 -0.00324 -0.00934 -2.07938 D47 -2.06837 -0.00040 -0.00325 -0.00423 -0.00748 -2.07585 D48 0.04033 0.00010 -0.00309 -0.00429 -0.00738 0.03295 D49 2.11415 -0.00099 -0.00713 -0.00373 -0.01087 2.10328 D50 2.14680 -0.00038 -0.00202 -0.00450 -0.00652 2.14028 D51 -2.02769 0.00013 -0.00186 -0.00456 -0.00642 -2.03411 D52 0.04614 -0.00096 -0.00590 -0.00401 -0.00991 0.03623 D53 0.91030 0.00264 -0.00060 0.00280 0.00221 0.91251 D54 3.12026 0.00044 0.00123 0.00247 0.00370 3.12396 D55 -1.08016 0.00144 0.00172 0.00283 0.00454 -1.07562 D56 -1.12360 0.00001 0.00105 0.00342 0.00447 -1.11913 D57 -1.20777 0.00200 -0.00034 0.00268 0.00234 -1.20543 D58 1.00219 -0.00021 0.00149 0.00234 0.00383 1.00602 D59 3.08495 0.00080 0.00197 0.00270 0.00468 3.08963 D60 3.04152 -0.00063 0.00131 0.00330 0.00460 3.04612 D61 3.02547 0.00254 0.00384 0.00205 0.00588 3.03135 D62 -1.04775 0.00033 0.00567 0.00171 0.00737 -1.04038 D63 1.03501 0.00134 0.00615 0.00207 0.00822 1.04323 D64 0.99157 -0.00009 0.00549 0.00266 0.00814 0.99972 D65 1.50809 0.00052 -0.00238 -0.00154 -0.00393 1.50416 D66 -0.60818 0.00161 -0.00538 -0.00120 -0.00658 -0.61476 D67 -2.67528 0.00084 -0.00409 -0.00130 -0.00540 -2.68067 D68 -0.97703 -0.00003 0.00128 0.00016 0.00143 -0.97559 D69 -2.97636 0.00027 -0.00081 -0.00042 -0.00125 -2.97760 D70 1.05209 -0.00009 0.00187 -0.00020 0.00166 1.05375 D71 -0.94724 0.00021 -0.00023 -0.00078 -0.00102 -0.94826 D72 -3.11542 0.00000 0.00196 0.00028 0.00224 -3.11319 D73 1.16843 0.00030 -0.00014 -0.00029 -0.00044 1.16798 D74 0.09415 0.00057 0.00509 0.00173 0.00681 0.10096 D75 -1.83331 0.00025 0.00669 0.00162 0.00838 -1.82494 D76 2.42050 0.00036 0.00590 0.00230 0.00823 2.42872 D77 -2.05330 -0.00107 -0.00541 -0.00091 -0.00632 -2.05963 D78 0.00501 -0.00068 -0.00467 -0.00083 -0.00549 -0.00048 D79 2.10721 -0.00275 -0.00778 -0.00023 -0.00802 2.09919 D80 1.10698 0.00007 -0.01024 0.00097 -0.00927 1.09771 D81 -3.11790 0.00046 -0.00949 0.00106 -0.00843 -3.12633 D82 -1.01570 -0.00161 -0.01261 0.00165 -0.01096 -1.02666 D83 0.00681 -0.00001 0.00816 0.00130 0.00946 0.01627 D84 3.13332 -0.00093 0.01205 -0.00022 0.01184 -3.13803 D85 0.00158 0.00003 -0.00341 -0.00075 -0.00415 -0.00258 D86 2.07266 0.00045 0.00026 0.00090 0.00116 2.07383 D87 -2.10994 -0.00384 0.00024 0.00037 0.00061 -2.10932 D88 -2.08484 0.00062 -0.00397 -0.00158 -0.00554 -2.09039 D89 -0.01375 0.00104 -0.00030 0.00008 -0.00023 -0.01398 D90 2.08683 -0.00325 -0.00032 -0.00046 -0.00078 2.08605 D91 2.12975 0.00360 -0.00273 -0.00185 -0.00458 2.12517 D92 -2.08235 0.00402 0.00093 -0.00019 0.00074 -2.08161 D93 0.01824 -0.00028 0.00091 -0.00072 0.00019 0.01843 D94 2.71438 0.00153 0.00113 0.00025 0.00138 2.71575 D95 -1.55468 -0.00044 -0.00006 0.00039 0.00032 -1.55436 D96 0.44942 0.00078 -0.00226 -0.00085 -0.00310 0.44633 D97 2.07043 -0.00069 0.00718 0.00131 0.00850 2.07893 D98 -1.08139 -0.00031 0.00689 0.00271 0.00961 -1.07177 D99 -1.60214 0.00035 -0.00426 -0.00146 -0.00571 -1.60785 D100 0.01887 -0.00113 0.00518 0.00070 0.00588 0.02475 D101 -3.13295 -0.00074 0.00490 0.00211 0.00700 -3.12595 D102 2.55766 0.00281 -0.00501 -0.00090 -0.00591 2.55176 D103 -2.10452 0.00133 0.00443 0.00125 0.00569 -2.09883 D104 1.02685 0.00172 0.00414 0.00266 0.00680 1.03365 D105 1.54928 0.00020 -0.00228 -0.00064 -0.00293 1.54635 D106 -2.69844 -0.00291 -0.00185 -0.00122 -0.00309 -2.70152 D107 1.44818 0.00015 -0.00737 -0.00210 -0.00947 1.43872 D108 -0.01641 0.00073 -0.00836 -0.00125 -0.00962 -0.02603 D109 3.13344 0.00041 -0.00813 -0.00239 -0.01052 3.12291 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.021311 0.001800 NO RMS Displacement 0.004321 0.001200 NO Predicted change in Energy=-2.556906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802304 0.574595 1.262771 2 6 0 0.531315 0.743688 1.259125 3 6 0 1.232722 0.136960 0.081511 4 6 0 0.616239 0.709245 -1.195411 5 6 0 -0.895186 0.501762 -1.198070 6 6 0 -1.340700 -0.183936 0.091827 7 1 0 2.338827 0.280450 0.103129 8 1 0 1.112024 1.272086 2.020353 9 1 0 -1.489725 0.945945 2.028710 10 1 0 0.854570 1.802296 -1.255812 11 1 0 1.079399 0.214558 -2.088118 12 1 0 -1.420127 1.486268 -1.294284 13 1 0 -1.201484 -0.131536 -2.072536 14 1 0 -2.445016 -0.332044 0.124845 15 6 0 1.370276 -2.128146 -1.117139 16 6 0 0.905069 -1.418894 0.131260 17 6 0 -0.619047 -1.617722 0.135337 18 6 0 -0.898161 -2.405056 -1.119362 19 1 0 1.394589 -1.878669 1.027110 20 1 0 -0.980581 -2.167908 1.035979 21 8 0 0.289010 -2.694513 -1.801962 22 8 0 2.467783 -2.308577 -1.618324 23 8 0 -1.920575 -2.830354 -1.631871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344301 0.000000 3 C 2.393372 1.498955 0.000000 4 C 2.841312 2.456246 1.529082 0.000000 5 C 2.463670 2.851533 2.509661 1.525602 0.000000 6 C 1.495443 2.393222 2.593373 2.506863 1.527252 7 H 3.361248 2.194998 1.115582 2.199404 3.492983 8 H 2.173724 1.093570 2.249931 3.302080 3.870471 9 H 1.094126 2.172043 3.443510 3.858247 3.311025 10 H 3.255110 2.747736 2.169050 1.120362 2.180910 11 H 3.859908 3.432843 2.176424 1.120785 2.184870 12 H 2.784131 3.298401 3.278880 2.181818 1.119854 13 H 3.432526 3.855979 3.261497 2.186407 1.122307 14 H 2.194396 3.361895 3.707776 3.492656 2.201661 15 C 4.205815 3.820722 2.566396 2.936917 3.472071 16 C 2.858223 2.467496 1.590759 2.524372 2.949060 17 C 2.472033 2.857007 2.551638 2.951541 2.519214 18 C 3.816028 4.197046 3.527692 3.463822 2.907885 19 H 3.301572 2.770529 2.232290 3.498960 3.982580 20 H 2.757634 3.288316 3.334987 3.975795 3.482156 21 O 4.612009 4.609794 3.529207 3.472830 3.461673 22 O 5.225597 4.620168 3.224201 3.565715 4.402747 23 O 4.606861 5.209933 4.656599 4.376606 3.513204 6 7 8 9 10 6 C 0.000000 7 H 3.708733 0.000000 8 H 3.443119 2.482768 0.000000 9 H 2.247300 4.336883 2.622124 0.000000 10 H 3.252762 2.523045 3.328764 4.125184 0.000000 11 H 3.281438 2.528253 4.242519 4.907505 1.806708 12 H 2.171910 4.187660 4.176660 3.367355 2.296868 13 H 2.169468 4.175769 4.906548 4.250208 2.938384 14 H 1.114693 4.822942 4.338055 2.484057 4.165200 15 C 3.548371 2.868532 4.633803 5.246523 3.966554 16 C 2.563232 2.223561 3.294371 3.863654 3.507504 17 C 1.605746 3.514698 3.860166 3.303836 3.975344 18 C 2.568306 4.380013 5.236414 4.635679 4.559879 19 H 3.350922 2.531229 3.315665 4.159437 4.364958 20 H 2.226490 4.228845 4.145064 3.307692 4.937875 21 O 3.541947 4.084302 5.569682 5.575920 4.565023 22 O 4.684364 3.111767 5.281970 6.289248 4.430931 23 O 3.211062 5.552461 6.274187 5.276924 5.413344 11 12 13 14 15 11 H 0.000000 12 H 2.914627 0.000000 13 H 2.307043 1.808526 0.000000 14 H 4.197319 2.524001 2.532797 0.000000 15 C 2.552581 4.569651 3.393108 4.396017 0.000000 16 C 2.761195 3.984806 3.309316 3.521982 1.509289 17 C 3.344506 3.510028 2.724460 2.233214 2.405542 18 C 3.422223 3.930070 2.483836 2.870226 2.285277 19 H 3.766376 4.963295 4.404528 4.236590 2.158850 20 H 4.436175 4.356183 3.722697 2.518955 3.188107 21 O 3.028084 4.545087 2.977186 4.094967 1.399603 22 O 2.917967 5.442582 4.290611 5.575027 1.219945 23 O 4.298778 4.358628 2.827525 3.098814 3.404077 16 17 18 19 20 16 C 0.000000 17 C 1.537035 0.000000 18 C 2.405870 1.507339 0.000000 19 H 1.119629 2.217674 3.184514 0.000000 20 H 2.221534 1.115602 2.169914 2.392732 0.000000 21 O 2.396681 2.395240 1.399680 3.145084 3.153265 22 O 2.508915 3.616784 3.404094 2.887021 4.353886 23 O 3.617335 2.507484 1.220194 4.355019 2.905142 21 22 23 21 O 0.000000 22 O 2.220298 0.000000 23 O 2.220282 4.419290 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 2.361011 -0.647475 -0.648676 2 6 0 2.349034 0.696708 -0.635550 3 6 0 1.131843 1.302464 -0.004382 4 6 0 0.998989 0.751230 1.415682 5 6 0 0.995663 -0.774268 1.398130 6 6 0 1.161227 -1.290620 -0.029619 7 1 0 1.137793 2.417999 -0.012600 8 1 0 3.132325 1.348120 -1.033060 9 1 0 3.159490 -1.273747 -1.057732 10 1 0 1.855141 1.126953 2.032972 11 1 0 0.054972 1.137997 1.879794 12 1 0 1.828561 -1.169760 2.033692 13 1 0 0.032797 -1.168144 1.819229 14 1 0 1.180399 -2.404411 -0.070139 15 6 0 -1.421506 1.136428 -0.202435 16 6 0 -0.107482 0.778775 -0.853110 17 6 0 -0.098516 -0.758130 -0.870999 18 6 0 -1.396664 -1.148694 -0.211954 19 1 0 -0.069571 1.214582 -1.883744 20 1 0 -0.036991 -1.177853 -1.902802 21 8 0 -2.138851 -0.015466 0.140266 22 8 0 -1.965242 2.196567 0.059713 23 8 0 -1.910470 -2.222382 0.056505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905285 0.9027840 0.6749959 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 474.9393265143 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) = -0.155733069477 A.U. after 11 cycles Convg = 0.7215D-08 -V/T = 0.9967 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 -0.000274941 0.000720823 0.000140049 2 6 0.000667846 -0.001061997 -0.000743635 3 6 -0.005736782 -0.028037177 0.002075354 4 6 -0.000210174 0.000586926 -0.000123405 5 6 -0.000089265 0.000880512 -0.000111472 6 6 0.015599708 -0.031184320 0.000927244 7 1 -0.000036221 -0.000040548 0.000074557 8 1 -0.000037994 0.000102037 0.000040370 9 1 0.000020204 -0.000080700 -0.000038621 10 1 0.000056235 -0.000255470 -0.000000529 11 1 -0.000020441 -0.000196326 -0.000029963 12 1 0.000032372 -0.000183087 0.000099465 13 1 0.000227078 0.000983985 -0.000192947 14 1 -0.000016624 0.000061428 -0.000031403 15 6 -0.000170486 -0.000137644 0.000065049 16 6 0.005862541 0.026763716 -0.000871319 17 6 -0.015612851 0.031212711 -0.001224253 18 6 -0.000188308 -0.001564196 0.000474481 19 1 -0.000397386 0.001953223 -0.000701220 20 1 0.000084392 -0.000613821 -0.000006201 21 8 0.000022741 0.000214498 0.000023994 22 8 -0.000107031 0.000021893 -0.000009253 23 8 0.000325386 -0.000146467 0.000163658 ------------------------------------------------------------------- Cartesian Forces: Max 0.031212711 RMS 0.007636582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017361877 RMS 0.002307648 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 14 15 16 17 18 19 20 DE= -4.49D-05 DEPred=-2.56D-05 R= 1.76D+00 SS= 1.41D+00 RLast= 7.10D-02 DXNew= 5.0454D+00 2.1308D-01 Trust test= 1.76D+00 RLast= 7.10D-02 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 --- 0.00248 0.00865 0.01100 0.01833 0.02137 Eigenvalues --- 0.02611 0.02829 0.02972 0.03156 0.03485 Eigenvalues --- 0.03767 0.04110 0.04289 0.04595 0.04746 Eigenvalues --- 0.04984 0.05209 0.05623 0.06217 0.06530 Eigenvalues --- 0.06888 0.07173 0.07345 0.07663 0.07769 Eigenvalues --- 0.08216 0.08946 0.09307 0.10774 0.10925 Eigenvalues --- 0.12016 0.12790 0.13158 0.14808 0.16441 Eigenvalues --- 0.17922 0.20150 0.24923 0.25873 0.26382 Eigenvalues --- 0.26705 0.27936 0.29511 0.30380 0.31173 Eigenvalues --- 0.31286 0.31807 0.33269 0.33602 0.33671 Eigenvalues --- 0.33753 0.34117 0.34186 0.37783 0.39733 Eigenvalues --- 0.43485 0.45436 0.53894 0.65176 0.99675 Eigenvalues --- 1.158041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.54464459D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33432 -1.70863 0.00895 0.65493 -0.28957 Iteration 1 RMS(Cart)= 0.00404286 RMS(Int)= 0.00001731 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54036 -0.00151 0.00075 -0.00013 0.00061 2.54097 R2 2.82598 0.00158 -0.00071 0.00030 -0.00042 2.82556 R3 2.06760 -0.00007 0.00002 -0.00014 -0.00012 2.06748 R4 5.21117 -0.00347 -0.00915 0.00059 -0.00855 5.20262 R5 2.83261 0.00069 -0.00203 0.00001 -0.00203 2.83058 R6 2.06655 0.00006 0.00039 -0.00012 0.00027 2.06682 R7 5.23554 -0.00455 -0.01404 -0.00184 -0.01586 5.21968 R8 2.88955 0.00001 0.00081 -0.00043 0.00039 2.88993 R9 2.10814 -0.00004 -0.00016 0.00008 -0.00008 2.10806 R10 3.00610 -0.01674 0.00001 0.00000 0.00001 3.00611 R11 4.21842 -0.00721 -0.00343 -0.00122 -0.00466 4.21376 R12 2.88297 -0.00181 -0.00130 0.00083 -0.00048 2.88249 R13 2.11718 -0.00024 -0.00083 0.00013 -0.00070 2.11648 R14 2.11798 0.00010 0.00084 -0.00025 0.00059 2.11857 R15 2.88609 0.00165 -0.00040 0.00005 -0.00034 2.88574 R16 2.11622 -0.00018 0.00017 -0.00016 0.00001 2.11623 R17 2.12085 -0.00171 0.00004 -0.00048 -0.00046 2.12039 R18 2.10646 0.00001 0.00016 -0.00009 0.00008 2.10654 R19 3.03442 -0.01736 -0.00001 0.00000 -0.00001 3.03441 R20 4.20746 -0.00693 -0.00386 0.00119 -0.00265 4.20480 R21 4.69377 -0.00420 0.02079 0.01099 0.03176 4.72553 R22 2.85214 -0.00001 -0.00020 -0.00040 -0.00059 2.85156 R23 2.64487 0.00018 -0.00027 -0.00007 -0.00033 2.64453 R24 2.30536 -0.00010 0.00012 -0.00024 -0.00012 2.30524 R25 2.90458 0.00301 -0.00019 0.00009 -0.00010 2.90448 R26 2.11579 0.00491 -0.00072 -0.00021 -0.00094 2.11486 R27 2.84846 0.00131 -0.00015 -0.00019 -0.00034 2.84812 R28 2.10818 0.00558 -0.00035 0.00044 0.00008 2.10826 R29 2.64501 0.00000 0.00013 0.00010 0.00022 2.64523 R30 2.30583 -0.00029 -0.00042 0.00022 -0.00020 2.30563 A1 2.00297 -0.00074 -0.00035 0.00000 -0.00035 2.00261 A2 2.19259 -0.00021 -0.00060 0.00049 -0.00013 2.19246 A3 1.76095 0.00105 0.00084 -0.00019 0.00065 1.76159 A4 2.08760 0.00096 0.00099 -0.00048 0.00051 2.08810 A5 1.93317 -0.00055 -0.00486 -0.00033 -0.00519 1.92798 A6 1.99921 -0.00090 0.00086 0.00004 0.00091 2.00012 A7 2.19653 -0.00021 -0.00219 0.00036 -0.00182 2.19470 A8 1.76225 0.00048 -0.00042 -0.00009 -0.00050 1.76175 A9 2.08744 0.00112 0.00133 -0.00040 0.00092 2.08836 A10 1.92856 -0.00019 -0.00338 -0.00003 -0.00341 1.92514 A11 1.89222 -0.00077 0.00202 -0.00030 0.00172 1.89394 A12 1.97868 -0.00050 0.00074 0.00002 0.00076 1.97944 A13 1.84932 0.00085 -0.00265 0.00004 -0.00261 1.84671 A14 1.94743 -0.00046 0.00043 -0.00032 0.00011 1.94754 A15 1.88507 0.00075 -0.00072 0.00044 -0.00028 1.88480 A16 2.37593 0.00233 0.00002 0.00071 0.00075 2.37668 A17 1.90648 0.00025 -0.00005 0.00016 0.00011 1.90659 A18 1.60684 -0.00119 0.00076 0.00029 0.00104 1.60788 A19 1.92835 0.00029 -0.00004 0.00013 0.00008 1.92843 A20 1.90117 -0.00082 0.00105 -0.00048 0.00057 1.90174 A21 1.91065 0.00059 -0.00168 -0.00003 -0.00170 1.90895 A22 1.92127 0.00058 0.00189 -0.00013 0.00177 1.92304 A23 1.92622 -0.00073 -0.00085 0.00029 -0.00056 1.92566 A24 1.87524 0.00008 -0.00037 0.00019 -0.00018 1.87507 A25 1.92686 -0.00160 0.00086 -0.00032 0.00055 1.92741 A26 1.92302 0.00095 0.00105 0.00004 0.00110 1.92413 A27 1.92675 0.00006 0.00009 0.00012 0.00018 1.92693 A28 1.90766 0.00071 0.00047 -0.00085 -0.00040 1.90727 A29 1.90193 0.00120 -0.00053 0.00022 -0.00027 1.90166 A30 1.87675 -0.00130 -0.00205 0.00082 -0.00123 1.87552 A31 1.90558 -0.00105 0.00040 -0.00121 -0.00081 1.90476 A32 1.98327 -0.00061 0.00061 -0.00006 0.00055 1.98381 A33 1.84408 0.00080 -0.00175 -0.00006 -0.00181 1.84226 A34 1.95376 -0.00088 -0.00020 -0.00011 -0.00031 1.95345 A35 1.86782 0.00157 0.00080 0.00146 0.00226 1.87009 A36 2.36177 0.00328 0.00169 0.00136 0.00306 2.36483 A37 1.90265 0.00043 0.00007 0.00012 0.00018 1.90283 A38 1.60008 -0.00137 -0.00018 0.00042 0.00024 1.60032 A39 1.75602 -0.00278 -0.00237 -0.00217 -0.00455 1.75147 A40 1.93559 0.00028 -0.00021 0.00010 -0.00012 1.93548 A41 2.32761 -0.00009 0.00024 -0.00003 0.00020 2.32781 A42 2.01989 -0.00020 0.00000 -0.00006 -0.00006 2.01983 A43 1.95008 -0.00075 0.00147 0.00091 0.00239 1.95247 A44 1.90799 0.00070 0.00066 -0.00007 0.00061 1.90860 A45 1.82042 -0.00016 0.00014 -0.00007 0.00006 1.82049 A46 1.91143 -0.00202 0.00084 -0.00003 0.00082 1.91225 A47 1.95875 -0.00073 -0.00093 0.00005 -0.00087 1.95788 A48 1.90717 0.00052 -0.00028 0.00007 -0.00021 1.90696 A49 1.93973 0.00042 0.00491 0.00074 0.00565 1.94539 A50 1.82242 -0.00071 0.00002 0.00012 0.00014 1.82255 A51 1.96848 -0.00039 0.00046 -0.00106 -0.00059 1.96789 A52 1.93306 -0.00294 -0.00233 -0.00049 -0.00283 1.93023 A53 1.43431 -0.00002 -0.00522 -0.00133 -0.00650 1.42781 A54 1.67672 -0.00139 0.00763 0.00098 0.00858 1.68530 A55 1.62635 0.00084 -0.00162 0.00115 -0.00048 1.62587 A56 1.93575 0.00012 -0.00030 -0.00016 -0.00045 1.93530 A57 2.32793 -0.00013 0.00083 -0.00017 0.00065 2.32858 A58 2.01947 0.00001 -0.00052 0.00033 -0.00021 2.01927 A59 1.09515 -0.00336 0.00310 0.00082 0.00392 1.09907 A60 1.10959 -0.00382 0.00222 -0.00020 0.00203 1.11163 A61 1.91023 0.00050 0.00017 0.00004 0.00019 1.91041 D1 -0.00218 -0.00003 -0.00068 -0.00035 -0.00103 -0.00321 D2 3.13613 0.00092 0.00330 -0.00057 0.00272 3.13884 D3 -0.95737 0.00099 -0.00364 -0.00043 -0.00408 -0.96145 D4 -3.13542 -0.00093 -0.00541 -0.00045 -0.00586 -3.14128 D5 0.00288 0.00002 -0.00143 -0.00067 -0.00211 0.00077 D6 2.19257 0.00009 -0.00838 -0.00054 -0.00891 2.18365 D7 0.95570 -0.00105 0.00119 -0.00015 0.00104 0.95675 D8 -2.18918 -0.00010 0.00518 -0.00037 0.00479 -2.18439 D9 0.00051 -0.00003 -0.00177 -0.00024 -0.00201 -0.00150 D10 -0.96866 -0.00246 0.00139 -0.00093 0.00046 -0.96820 D11 3.11999 -0.00002 0.00089 0.00022 0.00110 3.12110 D12 1.03484 -0.00072 0.00161 0.00015 0.00177 1.03662 D13 2.16513 -0.00163 0.00581 -0.00083 0.00498 2.17011 D14 -0.02940 0.00082 0.00530 0.00032 0.00562 -0.02378 D15 -2.11455 0.00011 0.00603 0.00026 0.00629 -2.10826 D16 -1.22071 -0.00092 0.00166 -0.00071 0.00095 -1.21976 D17 2.70592 -0.00106 0.00499 -0.00097 0.00400 2.70993 D18 0.97841 0.00190 -0.00186 0.00055 -0.00131 0.97711 D19 -3.13212 0.00038 0.00074 -0.00007 0.00067 -3.13145 D20 -1.04141 0.00097 -0.00064 0.00017 -0.00048 -1.04189 D21 -2.16011 0.00102 -0.00556 0.00076 -0.00480 -2.16491 D22 0.01254 -0.00050 -0.00295 0.00014 -0.00282 0.00972 D23 2.10325 0.00009 -0.00434 0.00037 -0.00397 2.09928 D24 1.22869 0.00122 0.00223 0.00027 0.00251 1.23120 D25 -2.69508 0.00119 -0.00296 0.00064 -0.00234 -2.69742 D26 -0.94898 -0.00168 0.00464 0.00112 0.00575 -0.94322 D27 1.16353 -0.00130 0.00763 0.00074 0.00836 1.17189 D28 -3.07380 -0.00134 0.00683 0.00068 0.00751 -3.06629 D29 -3.14008 -0.00017 0.00193 0.00153 0.00345 -3.13663 D30 -1.02757 0.00021 0.00491 0.00115 0.00606 -1.02151 D31 1.01828 0.00016 0.00412 0.00109 0.00521 1.02349 D32 1.04749 -0.00069 0.00219 0.00124 0.00343 1.05092 D33 -3.12318 -0.00031 0.00518 0.00086 0.00604 -3.11714 D34 -1.07733 -0.00036 0.00439 0.00080 0.00519 -1.07214 D35 1.08601 0.00021 -0.00002 0.00075 0.00071 1.08673 D36 -3.08466 0.00059 0.00296 0.00037 0.00332 -3.08134 D37 -1.03881 0.00055 0.00217 0.00031 0.00247 -1.03634 D38 2.98690 0.00003 0.00336 0.00060 0.00397 2.99087 D39 0.98095 0.00023 0.00195 0.00020 0.00215 0.98310 D40 0.96223 0.00014 0.00270 0.00071 0.00342 0.96565 D41 -1.04373 0.00034 0.00129 0.00031 0.00160 -1.04212 D42 -1.15894 0.00009 0.00265 0.00074 0.00339 -1.15555 D43 3.11829 0.00029 0.00124 0.00034 0.00157 3.11987 D44 0.02467 -0.00084 -0.00431 -0.00240 -0.00670 0.01797 D45 2.13347 -0.00037 -0.00247 -0.00365 -0.00612 2.12734 D46 -2.07938 -0.00134 -0.00429 -0.00255 -0.00685 -2.08623 D47 -2.07585 -0.00038 -0.00681 -0.00181 -0.00862 -2.08446 D48 0.03295 0.00009 -0.00497 -0.00306 -0.00804 0.02491 D49 2.10328 -0.00088 -0.00680 -0.00195 -0.00876 2.09453 D50 2.14028 -0.00039 -0.00700 -0.00215 -0.00915 2.13113 D51 -2.03411 0.00007 -0.00517 -0.00340 -0.00857 -2.04268 D52 0.03623 -0.00089 -0.00699 -0.00229 -0.00929 0.02694 D53 0.91251 0.00268 0.00170 0.00234 0.00404 0.91655 D54 3.12396 0.00044 0.00266 0.00125 0.00391 3.12787 D55 -1.07562 0.00145 0.00313 0.00225 0.00539 -1.07023 D56 -1.11913 0.00007 0.00371 0.00313 0.00686 -1.11227 D57 -1.20543 0.00206 -0.00046 0.00304 0.00258 -1.20285 D58 1.00602 -0.00019 0.00050 0.00195 0.00245 1.00847 D59 3.08963 0.00083 0.00097 0.00296 0.00392 3.09355 D60 3.04612 -0.00056 0.00155 0.00384 0.00540 3.05152 D61 3.03135 0.00253 0.00204 0.00242 0.00444 3.03579 D62 -1.04038 0.00028 0.00300 0.00133 0.00431 -1.03607 D63 1.04323 0.00130 0.00348 0.00234 0.00578 1.04901 D64 0.99972 -0.00009 0.00405 0.00322 0.00726 1.00697 D65 1.50416 0.00052 -0.00177 -0.00094 -0.00274 1.50141 D66 -0.61476 0.00168 -0.00261 -0.00076 -0.00337 -0.61812 D67 -2.68067 0.00091 -0.00171 -0.00032 -0.00206 -2.68273 D68 -0.97559 -0.00004 0.00012 0.00023 0.00035 -0.97524 D69 -2.97760 0.00028 -0.00250 -0.00037 -0.00289 -2.98049 D70 1.05375 -0.00012 0.00012 -0.00051 -0.00041 1.05334 D71 -0.94826 0.00020 -0.00251 -0.00111 -0.00364 -0.95190 D72 -3.11319 -0.00001 0.00039 0.00028 0.00066 -3.11253 D73 1.16798 0.00031 -0.00224 -0.00032 -0.00257 1.16541 D74 0.10096 0.00052 0.00297 0.00104 0.00403 0.10499 D75 -1.82494 0.00026 0.00437 0.00139 0.00585 -1.81909 D76 2.42872 0.00028 0.00437 0.00078 0.00513 2.43386 D77 -2.05963 -0.00101 -0.00820 0.00069 -0.00753 -2.06716 D78 -0.00048 -0.00064 -0.00660 0.00103 -0.00558 -0.00606 D79 2.09919 -0.00261 -0.00718 0.00104 -0.00615 2.09304 D80 1.09771 0.00013 -0.00905 -0.00023 -0.00930 1.08841 D81 -3.12633 0.00050 -0.00745 0.00010 -0.00734 -3.13367 D82 -1.02666 -0.00147 -0.00803 0.00011 -0.00791 -1.03457 D83 0.01627 -0.00004 0.00906 -0.00138 0.00769 0.02396 D84 -3.13803 -0.00096 0.00976 -0.00063 0.00912 -3.12891 D85 -0.00258 0.00005 -0.00167 -0.00028 -0.00194 -0.00452 D86 2.07383 0.00041 0.00393 0.00069 0.00462 2.07845 D87 -2.10932 -0.00381 0.00137 -0.00041 0.00096 -2.10836 D88 -2.09039 0.00067 -0.00378 -0.00128 -0.00507 -2.09545 D89 -0.01398 0.00103 0.00181 -0.00031 0.00150 -0.01248 D90 2.08605 -0.00320 -0.00074 -0.00141 -0.00216 2.08389 D91 2.12517 0.00355 -0.00441 -0.00123 -0.00564 2.11953 D92 -2.08161 0.00391 0.00118 -0.00027 0.00093 -2.08068 D93 0.01843 -0.00031 -0.00137 -0.00137 -0.00273 0.01569 D94 2.71575 0.00152 0.00066 0.00041 0.00109 2.71685 D95 -1.55436 -0.00036 0.00083 0.00034 0.00117 -1.55319 D96 0.44633 0.00080 -0.00074 -0.00055 -0.00127 0.44505 D97 2.07893 -0.00072 0.00555 0.00003 0.00559 2.08452 D98 -1.07177 -0.00036 0.00664 -0.00091 0.00573 -1.06604 D99 -1.60785 0.00039 -0.00284 -0.00107 -0.00390 -1.61175 D100 0.02475 -0.00114 0.00345 -0.00049 0.00296 0.02771 D101 -3.12595 -0.00078 0.00454 -0.00143 0.00310 -3.12285 D102 2.55176 0.00285 -0.00216 0.00039 -0.00177 2.54998 D103 -2.09883 0.00133 0.00413 0.00097 0.00509 -2.09374 D104 1.03365 0.00169 0.00522 0.00003 0.00523 1.03889 D105 1.54635 0.00015 -0.00206 -0.00006 -0.00212 1.54423 D106 -2.70152 -0.00292 -0.00327 -0.00091 -0.00418 -2.70570 D107 1.43872 0.00022 -0.01057 0.00010 -0.01046 1.42826 D108 -0.02603 0.00075 -0.00780 0.00116 -0.00664 -0.03267 D109 3.12291 0.00046 -0.00869 0.00193 -0.00676 3.11615 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.021642 0.001800 NO RMS Displacement 0.004043 0.001200 NO Predicted change in Energy=-1.702692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802316 0.572632 1.262702 2 6 0 0.531581 0.742088 1.257970 3 6 0 1.232564 0.138781 0.079713 4 6 0 0.615622 0.710561 -1.197458 5 6 0 -0.896197 0.507859 -1.197283 6 6 0 -1.341372 -0.182396 0.090083 7 1 0 2.338670 0.281975 0.100925 8 1 0 1.111748 1.266691 2.022437 9 1 0 -1.488280 0.937849 2.032796 10 1 0 0.859158 1.801829 -1.262314 11 1 0 1.075637 0.210194 -2.089019 12 1 0 -1.419371 1.493821 -1.288121 13 1 0 -1.206817 -0.120083 -2.073770 14 1 0 -2.445761 -0.330396 0.122549 15 6 0 1.371751 -2.130577 -1.114597 16 6 0 0.904342 -1.416937 0.130098 17 6 0 -0.619669 -1.616185 0.132477 18 6 0 -0.896468 -2.410088 -1.118375 19 1 0 1.391402 -1.872777 1.028677 20 1 0 -0.981640 -2.165076 1.033787 21 8 0 0.292671 -2.705880 -1.795045 22 8 0 2.469331 -2.307139 -1.616838 23 8 0 -1.917668 -2.836248 -1.632330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344626 0.000000 3 C 2.393413 1.497881 0.000000 4 C 2.842878 2.457068 1.529285 0.000000 5 C 2.462627 2.849856 2.509693 1.525348 0.000000 6 C 1.495220 2.393028 2.593918 2.506982 1.527070 7 H 3.361547 2.194545 1.115537 2.199631 3.492954 8 H 2.173144 1.093714 2.249656 3.305018 3.869659 9 H 1.094064 2.172214 3.443259 3.861683 3.311927 10 H 3.262993 2.753577 2.169377 1.119992 2.181710 11 H 3.859028 3.432382 2.175574 1.121099 2.184475 12 H 2.781374 3.294525 3.277173 2.182410 1.119859 13 H 3.431547 3.855627 3.264212 2.186133 1.122063 14 H 2.194611 3.362137 3.708374 3.492574 2.201312 15 C 4.205407 3.819314 2.568216 2.941200 3.480196 16 C 2.855496 2.464231 1.590763 2.524284 2.951054 17 C 2.470159 2.855445 2.552148 2.951003 2.521169 18 C 3.817722 4.197922 3.530570 3.468590 2.919013 19 H 3.293507 2.762134 2.229827 3.497305 3.981888 20 H 2.753107 3.285072 3.334773 3.974793 3.482750 21 O 4.614916 4.611558 3.534150 3.483314 3.478340 22 O 5.223840 4.617054 3.223415 3.566319 4.407609 23 O 4.609304 5.211252 4.658954 4.380243 3.523595 6 7 8 9 10 6 C 0.000000 7 H 3.709241 0.000000 8 H 3.442621 2.483387 0.000000 9 H 2.247368 4.336800 2.620761 0.000000 10 H 3.257063 2.521374 3.337628 4.136988 0.000000 11 H 3.277888 2.529082 4.245181 4.908412 1.806545 12 H 2.171459 4.185796 4.173481 3.367839 2.299398 13 H 2.168928 4.178687 4.906913 4.249979 2.936062 14 H 1.114734 4.823509 4.337756 2.484805 4.169738 15 C 3.550732 2.869291 4.631415 5.244148 3.968423 16 C 2.562992 2.223611 3.290261 3.858745 3.507321 17 C 1.605741 3.515079 3.857554 3.299816 3.976832 18 C 2.573115 4.381781 5.236060 4.635601 4.565433 19 H 3.347596 2.530019 3.304848 4.147341 4.362872 20 H 2.225085 4.228799 4.139652 3.298916 4.939327 21 O 3.548490 4.087553 5.570042 5.576819 4.574292 22 O 4.685037 3.109870 5.278220 6.285894 4.427410 23 O 3.215860 5.553728 6.274455 5.278383 5.418435 11 12 13 14 15 11 H 0.000000 12 H 2.917911 0.000000 13 H 2.306277 1.807515 0.000000 14 H 4.193270 2.524131 2.530421 0.000000 15 C 2.552722 4.577852 3.407508 4.398247 0.000000 16 C 2.757059 3.985411 3.316000 3.521906 1.508979 17 C 3.338379 3.511376 2.729577 2.233375 2.405316 18 C 3.420120 3.942429 2.500643 2.874947 2.285379 19 H 3.762779 4.960038 4.409972 4.233654 2.158812 20 H 4.430148 4.355501 3.726876 2.517947 3.186721 21 O 3.033636 4.563502 3.002083 4.101110 1.399427 22 O 2.915871 5.447693 4.301868 5.575940 1.219878 23 O 4.295259 4.372217 2.842135 3.104477 3.403865 16 17 18 19 20 16 C 0.000000 17 C 1.536983 0.000000 18 C 2.405816 1.507159 0.000000 19 H 1.119135 2.216624 3.183219 0.000000 20 H 2.221102 1.115644 2.167737 2.390981 0.000000 21 O 2.396182 2.394816 1.399795 3.142400 3.149385 22 O 2.508672 3.616552 3.404066 2.889525 4.353756 23 O 3.617228 2.507568 1.220087 4.354214 2.904273 21 22 23 21 O 0.000000 22 O 2.220045 0.000000 23 O 2.220151 4.418819 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 2.358701 -0.648235 -0.653938 2 6 0 2.346287 0.696265 -0.640366 3 6 0 1.133041 1.302204 -0.004348 4 6 0 1.002988 0.751146 1.416263 5 6 0 1.005370 -0.774110 1.399640 6 6 0 1.162532 -1.291434 -0.028513 7 1 0 1.138372 2.417695 -0.012953 8 1 0 3.127193 1.346578 -1.044705 9 1 0 3.153223 -1.273919 -1.071348 10 1 0 1.856039 1.132171 2.033925 11 1 0 0.056189 1.134197 1.878546 12 1 0 1.843646 -1.167189 2.029613 13 1 0 0.047423 -1.171508 1.827935 14 1 0 1.181552 -2.405306 -0.067988 15 6 0 -1.422176 1.136880 -0.202517 16 6 0 -0.107635 0.777401 -0.850416 17 6 0 -0.099793 -0.759480 -0.866346 18 6 0 -1.400112 -1.148377 -0.211016 19 1 0 -0.067094 1.210787 -1.881433 20 1 0 -0.039078 -1.179974 -1.897928 21 8 0 -2.144013 -0.013865 0.133836 22 8 0 -1.962766 2.197644 0.063276 23 8 0 -1.914807 -2.220914 0.059848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2902486 0.9014928 0.6743682 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 474.8431197950 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) = -0.155779067284 A.U. after 11 cycles Convg = 0.5604D-08 -V/T = 0.9967 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 0.000128202 0.000680950 0.000424355 2 6 0.000050498 -0.000541706 0.000059672 3 6 -0.005740356 -0.028238772 0.001407813 4 6 0.000051244 0.000190569 -0.000101582 5 6 -0.000236751 0.000699799 -0.000250394 6 6 0.015524829 -0.031348739 0.000655380 7 1 -0.000011236 -0.000015117 0.000053355 8 1 -0.000000235 0.000152930 -0.000078932 9 1 -0.000016386 0.000087647 -0.000116694 10 1 -0.000035769 -0.000076803 0.000038861 11 1 -0.000072113 -0.000069551 0.000015102 12 1 0.000122712 -0.000095667 0.000156268 13 1 0.000268433 0.000756182 -0.000274571 14 1 0.000012456 0.000053365 -0.000007851 15 6 -0.000169107 0.000010290 0.000065924 16 6 0.005853600 0.026742341 -0.000944231 17 6 -0.015691820 0.031130556 -0.001085983 18 6 -0.000064276 -0.001045417 0.000322433 19 1 -0.000183484 0.001604798 -0.000482585 20 1 0.000083453 -0.000651829 0.000152324 21 8 -0.000146050 0.000294676 -0.000165752 22 8 0.000093534 -0.000093423 -0.000011829 23 8 0.000178621 -0.000227078 0.000168916 ------------------------------------------------------------------- Cartesian Forces: Max 0.031348739 RMS 0.007642981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017473204 RMS 0.002319703 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 14 15 16 17 18 19 20 21 DE= -4.60D-05 DEPred=-1.70D-05 R= 2.70D+00 SS= 1.41D+00 RLast= 6.59D-02 DXNew= 5.0454D+00 1.9771D-01 Trust test= 2.70D+00 RLast= 6.59D-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 0 0 1 ITU= 0 Eigenvalues --- 0.00232 0.00928 0.01090 0.01746 0.02141 Eigenvalues --- 0.02567 0.02835 0.02900 0.03097 0.03498 Eigenvalues --- 0.03789 0.04001 0.04234 0.04539 0.04737 Eigenvalues --- 0.04988 0.05191 0.05440 0.06212 0.06316 Eigenvalues --- 0.06814 0.06927 0.07389 0.07651 0.07765 Eigenvalues --- 0.08153 0.09013 0.09243 0.10416 0.10807 Eigenvalues --- 0.10939 0.12427 0.12836 0.13393 0.16367 Eigenvalues --- 0.17928 0.19685 0.24921 0.25871 0.26196 Eigenvalues --- 0.26605 0.27385 0.28212 0.30578 0.31224 Eigenvalues --- 0.31300 0.31713 0.32580 0.33514 0.33673 Eigenvalues --- 0.33719 0.33797 0.34170 0.37856 0.38245 Eigenvalues --- 0.43294 0.47586 0.54099 0.65417 0.99684 Eigenvalues --- 1.157891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.39362656D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.28174 -3.32324 0.17884 1.43511 -0.57244 Iteration 1 RMS(Cart)= 0.00517909 RMS(Int)= 0.00002683 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00002093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54097 -0.00178 0.00022 -0.00006 0.00015 2.54113 R2 2.82556 0.00188 0.00098 0.00028 0.00126 2.82681 R3 2.06748 -0.00004 -0.00042 0.00015 -0.00026 2.06722 R4 5.20262 -0.00339 -0.00238 0.00015 -0.00221 5.20040 R5 2.83058 0.00125 -0.00184 0.00075 -0.00111 2.82948 R6 2.06682 0.00002 0.00037 -0.00007 0.00030 2.06712 R7 5.21968 -0.00423 -0.01479 -0.00339 -0.01817 5.20151 R8 2.88993 -0.00010 0.00052 0.00006 0.00060 2.89053 R9 2.10806 -0.00001 -0.00015 0.00014 -0.00001 2.10805 R10 3.00611 -0.01685 0.00000 0.00000 -0.00001 3.00610 R11 4.21376 -0.00711 -0.00944 -0.00230 -0.01174 4.20202 R12 2.88249 -0.00178 -0.00032 -0.00029 -0.00058 2.88190 R13 2.11648 -0.00008 -0.00078 0.00007 -0.00071 2.11577 R14 2.11857 -0.00001 0.00023 0.00008 0.00032 2.11888 R15 2.88574 0.00176 0.00071 0.00014 0.00085 2.88659 R16 2.11623 -0.00015 -0.00097 0.00043 -0.00055 2.11568 R17 2.12039 -0.00162 -0.00087 0.00001 -0.00083 2.11956 R18 2.10654 -0.00002 -0.00021 0.00014 -0.00006 2.10648 R19 3.03441 -0.01747 0.00000 0.00000 0.00000 3.03441 R20 4.20480 -0.00694 0.00154 0.00043 0.00198 4.20678 R21 4.72553 -0.00449 0.04314 0.00604 0.04919 4.77472 R22 2.85156 0.00007 -0.00061 -0.00014 -0.00078 2.85078 R23 2.64453 0.00035 -0.00033 0.00016 -0.00021 2.64433 R24 2.30524 0.00010 -0.00009 0.00021 0.00012 2.30536 R25 2.90448 0.00305 0.00070 -0.00031 0.00040 2.90488 R26 2.11486 0.00511 -0.00171 -0.00011 -0.00182 2.11304 R27 2.84812 0.00139 -0.00031 0.00014 -0.00016 2.84795 R28 2.10826 0.00569 0.00089 0.00031 0.00120 2.10946 R29 2.64523 0.00002 -0.00005 -0.00004 -0.00009 2.64514 R30 2.30563 -0.00014 -0.00022 -0.00010 -0.00032 2.30531 A1 2.00261 -0.00071 -0.00104 -0.00002 -0.00107 2.00154 A2 2.19246 -0.00026 0.00115 0.00011 0.00128 2.19375 A3 1.76159 0.00111 -0.00043 -0.00024 -0.00068 1.76091 A4 2.08810 0.00097 -0.00013 -0.00009 -0.00021 2.08789 A5 1.92798 -0.00052 -0.00378 0.00076 -0.00300 1.92498 A6 2.00012 -0.00099 0.00125 -0.00040 0.00085 2.00097 A7 2.19470 -0.00012 -0.00144 0.00038 -0.00103 2.19368 A8 1.76175 0.00050 0.00061 0.00052 0.00113 1.76287 A9 2.08836 0.00111 0.00016 0.00003 0.00018 2.08854 A10 1.92514 -0.00018 -0.00162 0.00023 -0.00133 1.92381 A11 1.89394 -0.00072 0.00050 0.00054 0.00106 1.89500 A12 1.97944 -0.00052 0.00040 -0.00043 -0.00003 1.97941 A13 1.84671 0.00084 -0.00065 -0.00025 -0.00090 1.84581 A14 1.94754 -0.00049 -0.00049 0.00016 -0.00032 1.94722 A15 1.88480 0.00075 -0.00024 0.00018 -0.00007 1.88472 A16 2.37668 0.00238 0.00170 0.00075 0.00243 2.37911 A17 1.90659 0.00028 0.00043 -0.00020 0.00023 1.90682 A18 1.60788 -0.00118 0.00029 -0.00051 -0.00021 1.60766 A19 1.92843 0.00034 0.00005 -0.00027 -0.00024 1.92819 A20 1.90174 -0.00082 -0.00015 0.00084 0.00071 1.90245 A21 1.90895 0.00062 -0.00170 0.00058 -0.00114 1.90782 A22 1.92304 0.00051 0.00196 -0.00088 0.00108 1.92412 A23 1.92566 -0.00075 -0.00118 0.00010 -0.00107 1.92459 A24 1.87507 0.00009 0.00104 -0.00035 0.00069 1.87576 A25 1.92741 -0.00167 0.00018 0.00008 0.00021 1.92761 A26 1.92413 0.00093 0.00152 -0.00101 0.00050 1.92463 A27 1.92693 0.00008 -0.00149 0.00020 -0.00123 1.92570 A28 1.90727 0.00071 -0.00159 0.00017 -0.00140 1.90587 A29 1.90166 0.00129 -0.00101 0.00133 0.00028 1.90194 A30 1.87552 -0.00130 0.00244 -0.00077 0.00166 1.87718 A31 1.90476 -0.00098 -0.00342 0.00006 -0.00335 1.90142 A32 1.98381 -0.00065 0.00031 -0.00027 0.00003 1.98385 A33 1.84226 0.00079 -0.00066 -0.00004 -0.00071 1.84156 A34 1.95345 -0.00089 -0.00045 -0.00028 -0.00075 1.95269 A35 1.87009 0.00154 0.00463 0.00032 0.00494 1.87503 A36 2.36483 0.00329 0.00476 0.00033 0.00505 2.36988 A37 1.90283 0.00045 -0.00006 0.00027 0.00021 1.90304 A38 1.60032 -0.00137 0.00111 0.00028 0.00140 1.60171 A39 1.75147 -0.00285 -0.00503 -0.00202 -0.00703 1.74444 A40 1.93548 0.00023 0.00034 -0.00032 0.00004 1.93552 A41 2.32781 -0.00009 -0.00005 0.00014 0.00009 2.32791 A42 2.01983 -0.00015 -0.00035 0.00022 -0.00014 2.01969 A43 1.95247 -0.00083 0.00388 0.00001 0.00386 1.95633 A44 1.90860 0.00068 0.00040 0.00003 0.00041 1.90902 A45 1.82049 -0.00012 -0.00033 0.00033 0.00002 1.82050 A46 1.91225 -0.00198 0.00124 0.00105 0.00229 1.91454 A47 1.95788 -0.00073 0.00102 0.00024 0.00125 1.95913 A48 1.90696 0.00054 -0.00049 -0.00017 -0.00068 1.90628 A49 1.94539 0.00033 0.00632 0.00030 0.00664 1.95202 A50 1.82255 -0.00072 0.00001 -0.00004 -0.00004 1.82252 A51 1.96789 -0.00040 -0.00231 0.00026 -0.00205 1.96585 A52 1.93023 -0.00286 -0.00398 -0.00051 -0.00450 1.92574 A53 1.42781 0.00010 -0.00826 -0.00035 -0.00868 1.41912 A54 1.68530 -0.00146 0.00602 -0.00184 0.00421 1.68951 A55 1.62587 0.00079 0.00389 0.00254 0.00644 1.63231 A56 1.93530 0.00014 -0.00007 -0.00013 -0.00020 1.93510 A57 2.32858 -0.00016 0.00062 -0.00006 0.00058 2.32916 A58 2.01927 0.00002 -0.00055 0.00019 -0.00039 2.01888 A59 1.09907 -0.00335 0.00513 0.00153 0.00666 1.10574 A60 1.11163 -0.00379 0.00085 0.00000 0.00086 1.11249 A61 1.91041 0.00050 -0.00011 0.00025 0.00019 1.91060 D1 -0.00321 -0.00004 -0.00137 0.00086 -0.00052 -0.00372 D2 3.13884 0.00087 0.00001 -0.00077 -0.00074 3.13810 D3 -0.96145 0.00102 -0.00265 0.00037 -0.00228 -0.96373 D4 -3.14128 -0.00088 -0.00504 0.00182 -0.00324 3.13866 D5 0.00077 0.00004 -0.00366 0.00019 -0.00347 -0.00270 D6 2.18365 0.00018 -0.00632 0.00132 -0.00500 2.17866 D7 0.95675 -0.00106 -0.00006 0.00089 0.00082 0.95756 D8 -2.18439 -0.00015 0.00131 -0.00074 0.00059 -2.18380 D9 -0.00150 0.00000 -0.00135 0.00040 -0.00094 -0.00244 D10 -0.96820 -0.00243 -0.00179 -0.00057 -0.00234 -0.97054 D11 3.12110 0.00000 0.00128 -0.00004 0.00127 3.12236 D12 1.03662 -0.00070 0.00163 -0.00019 0.00145 1.03807 D13 2.17011 -0.00165 0.00167 -0.00146 0.00021 2.17032 D14 -0.02378 0.00078 0.00474 -0.00093 0.00381 -0.01997 D15 -2.10826 0.00008 0.00508 -0.00108 0.00400 -2.10426 D16 -1.21976 -0.00099 -0.00093 -0.00040 -0.00132 -1.22109 D17 2.70993 -0.00113 0.00032 -0.00085 -0.00051 2.70942 D18 0.97711 0.00190 0.00033 -0.00048 -0.00016 0.97695 D19 -3.13145 0.00036 0.00038 -0.00017 0.00021 -3.13124 D20 -1.04189 0.00096 0.00071 -0.00082 -0.00012 -1.04201 D21 -2.16491 0.00105 -0.00099 0.00105 0.00005 -2.16486 D22 0.00972 -0.00050 -0.00094 0.00136 0.00042 0.01014 D23 2.09928 0.00010 -0.00062 0.00070 0.00009 2.09937 D24 1.23120 0.00119 0.00047 -0.00086 -0.00039 1.23081 D25 -2.69742 0.00127 -0.00183 0.00013 -0.00171 -2.69913 D26 -0.94322 -0.00168 0.00650 -0.00007 0.00646 -0.93677 D27 1.17189 -0.00136 0.00887 -0.00078 0.00810 1.17999 D28 -3.06629 -0.00137 0.00908 -0.00040 0.00869 -3.05760 D29 -3.13663 -0.00015 0.00594 -0.00002 0.00594 -3.13069 D30 -1.02151 0.00016 0.00831 -0.00073 0.00759 -1.01392 D31 1.02349 0.00016 0.00852 -0.00034 0.00818 1.03166 D32 1.05092 -0.00068 0.00587 0.00001 0.00590 1.05683 D33 -3.11714 -0.00036 0.00824 -0.00070 0.00755 -3.10960 D34 -1.07214 -0.00037 0.00845 -0.00032 0.00813 -1.06401 D35 1.08673 0.00023 0.00441 -0.00010 0.00432 1.09105 D36 -3.08134 0.00054 0.00678 -0.00081 0.00597 -3.07537 D37 -1.03634 0.00054 0.00698 -0.00043 0.00656 -1.02978 D38 2.99087 0.00005 0.00238 0.00058 0.00298 2.99385 D39 0.98310 0.00026 0.00031 0.00016 0.00048 0.98358 D40 0.96565 0.00010 0.00222 -0.00001 0.00225 0.96789 D41 -1.04212 0.00032 0.00015 -0.00043 -0.00026 -1.04238 D42 -1.15555 0.00008 0.00272 -0.00020 0.00254 -1.15301 D43 3.11987 0.00029 0.00065 -0.00062 0.00004 3.11991 D44 0.01797 -0.00082 -0.01011 0.00003 -0.01009 0.00788 D45 2.12734 -0.00041 -0.01102 -0.00037 -0.01138 2.11597 D46 -2.08623 -0.00139 -0.00797 -0.00182 -0.00977 -2.09600 D47 -2.08446 -0.00034 -0.01124 -0.00028 -0.01152 -2.09598 D48 0.02491 0.00007 -0.01214 -0.00067 -0.01281 0.01211 D49 2.09453 -0.00091 -0.00910 -0.00212 -0.01120 2.08332 D50 2.13113 -0.00031 -0.01301 0.00064 -0.01238 2.11876 D51 -2.04268 0.00010 -0.01392 0.00025 -0.01366 -2.05634 D52 0.02694 -0.00088 -0.01087 -0.00121 -0.01206 0.01488 D53 0.91655 0.00267 0.00834 0.00018 0.00850 0.92505 D54 3.12787 0.00043 0.00580 -0.00034 0.00546 3.13333 D55 -1.07023 0.00144 0.00840 0.00004 0.00843 -1.06180 D56 -1.11227 0.00006 0.01171 0.00009 0.01181 -1.10046 D57 -1.20285 0.00212 0.00739 0.00127 0.00866 -1.19420 D58 1.00847 -0.00013 0.00486 0.00075 0.00562 1.01409 D59 3.09355 0.00088 0.00746 0.00112 0.00859 3.10214 D60 3.05152 -0.00050 0.01076 0.00118 0.01196 3.06348 D61 3.03579 0.00255 0.00592 0.00133 0.00729 3.04308 D62 -1.03607 0.00030 0.00339 0.00082 0.00425 -1.03182 D63 1.04901 0.00132 0.00599 0.00119 0.00722 1.05623 D64 1.00697 -0.00007 0.00929 0.00125 0.01059 1.01757 D65 1.50141 0.00051 -0.00313 0.00093 -0.00216 1.49925 D66 -0.61812 0.00169 -0.00169 -0.00016 -0.00182 -0.61994 D67 -2.68273 0.00088 -0.00065 -0.00065 -0.00125 -2.68398 D68 -0.97524 -0.00008 -0.00032 -0.00061 -0.00092 -0.97616 D69 -2.98049 0.00028 -0.00364 -0.00064 -0.00425 -2.98474 D70 1.05334 -0.00011 -0.00241 -0.00042 -0.00280 1.05054 D71 -0.95190 0.00025 -0.00574 -0.00044 -0.00614 -0.95804 D72 -3.11253 -0.00001 -0.00026 -0.00041 -0.00066 -3.11319 D73 1.16541 0.00035 -0.00359 -0.00043 -0.00399 1.16142 D74 0.10499 0.00050 0.00309 -0.00011 0.00296 0.10796 D75 -1.81909 0.00019 0.00455 -0.00016 0.00426 -1.81483 D76 2.43386 0.00022 0.00369 -0.00053 0.00311 2.43697 D77 -2.06716 -0.00094 -0.00615 0.00085 -0.00530 -2.07246 D78 -0.00606 -0.00062 -0.00392 0.00108 -0.00284 -0.00890 D79 2.09304 -0.00254 -0.00229 0.00207 -0.00021 2.09283 D80 1.08841 0.00021 -0.00239 -0.00278 -0.00517 1.08325 D81 -3.13367 0.00053 -0.00016 -0.00255 -0.00271 -3.13638 D82 -1.03457 -0.00139 0.00147 -0.00156 -0.00009 -1.03466 D83 0.02396 -0.00006 0.00413 -0.00234 0.00179 0.02575 D84 -3.12891 -0.00098 0.00109 0.00059 0.00168 -3.12723 D85 -0.00452 0.00004 -0.00038 0.00044 0.00004 -0.00449 D86 2.07845 0.00030 0.00676 0.00069 0.00744 2.08589 D87 -2.10836 -0.00384 0.00069 0.00019 0.00087 -2.10749 D88 -2.09545 0.00075 -0.00494 0.00024 -0.00470 -2.10015 D89 -0.01248 0.00101 0.00221 0.00049 0.00270 -0.00978 D90 2.08389 -0.00313 -0.00387 -0.00001 -0.00386 2.08003 D91 2.11953 0.00356 -0.00673 -0.00134 -0.00809 2.11144 D92 -2.08068 0.00382 0.00041 -0.00109 -0.00069 -2.08137 D93 0.01569 -0.00032 -0.00566 -0.00158 -0.00725 0.00844 D94 2.71685 0.00153 0.00101 -0.00042 0.00059 2.71744 D95 -1.55319 -0.00028 0.00196 0.00078 0.00277 -1.55042 D96 0.44505 0.00082 -0.00076 0.00010 -0.00067 0.44438 D97 2.08452 -0.00073 0.00266 -0.00199 0.00065 2.08517 D98 -1.06604 -0.00040 0.00191 -0.00311 -0.00120 -1.06724 D99 -1.61175 0.00043 -0.00335 0.00017 -0.00318 -1.61493 D100 0.02771 -0.00112 0.00007 -0.00192 -0.00185 0.02586 D101 -3.12285 -0.00079 -0.00068 -0.00304 -0.00371 -3.12656 D102 2.54998 0.00285 0.00154 0.00015 0.00167 2.55165 D103 -2.09374 0.00131 0.00496 -0.00195 0.00299 -2.09075 D104 1.03889 0.00164 0.00421 -0.00306 0.00114 1.04002 D105 1.54423 0.00014 -0.00122 0.00009 -0.00114 1.54309 D106 -2.70570 -0.00289 -0.00530 -0.00013 -0.00540 -2.71110 D107 1.42826 0.00033 -0.00926 0.00161 -0.00767 1.42059 D108 -0.03267 0.00075 -0.00258 0.00268 0.00010 -0.03256 D109 3.11615 0.00049 -0.00198 0.00358 0.00159 3.11775 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.033661 0.001800 NO RMS Displacement 0.005179 0.001200 NO Predicted change in Energy=-4.316821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803278 0.571176 1.262355 2 6 0 0.530698 0.740630 1.257160 3 6 0 1.231863 0.139801 0.078491 4 6 0 0.615648 0.712505 -1.198998 5 6 0 -0.896810 0.517050 -1.195870 6 6 0 -1.341825 -0.181887 0.087393 7 1 0 2.337921 0.283242 0.100273 8 1 0 1.110408 1.264487 2.022710 9 1 0 -1.489491 0.932132 2.034038 10 1 0 0.865370 1.801756 -1.267638 11 1 0 1.070974 0.205939 -2.089675 12 1 0 -1.415901 1.505799 -1.275589 13 1 0 -1.211605 -0.102270 -2.076428 14 1 0 -2.446279 -0.329430 0.118527 15 6 0 1.372575 -2.134070 -1.113519 16 6 0 0.903642 -1.415956 0.127525 17 6 0 -0.620495 -1.615887 0.129070 18 6 0 -0.895110 -2.418107 -1.116842 19 1 0 1.390375 -1.864213 1.028895 20 1 0 -0.980793 -2.165309 1.031509 21 8 0 0.295041 -2.715615 -1.790880 22 8 0 2.470529 -2.310153 -1.615266 23 8 0 -1.914538 -2.851122 -1.628178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344706 0.000000 3 C 2.393620 1.497294 0.000000 4 C 2.844571 2.457788 1.529604 0.000000 5 C 2.460600 2.846950 2.509494 1.525038 0.000000 6 C 1.495885 2.392851 2.593729 2.507277 1.527520 7 H 3.361618 2.194003 1.115534 2.199681 3.492583 8 H 2.172790 1.093873 2.249369 3.305885 3.866115 9 H 1.093924 2.172872 3.443503 3.864242 3.309966 10 H 3.271021 2.759094 2.169902 1.119617 2.181948 11 H 3.857762 3.432069 2.175133 1.121266 2.183541 12 H 2.773083 3.284745 3.272634 2.182286 1.119569 13 H 3.430413 3.854725 3.266926 2.184627 1.121621 14 H 2.195195 3.362127 3.708167 3.492405 2.201141 15 C 4.206836 3.820049 2.571221 2.946733 3.490749 16 C 2.854840 2.462931 1.590759 2.524470 2.954575 17 C 2.470018 2.854996 2.552690 2.951817 2.526111 18 C 3.821626 4.200766 3.534929 3.477049 2.936221 19 H 3.285991 2.752518 2.223615 3.493306 3.981358 20 H 2.751936 3.283291 3.334309 3.975625 3.487595 21 O 4.618609 4.614294 3.539150 3.493583 3.496379 22 O 5.224995 4.617472 3.225737 3.570759 4.416779 23 O 4.615431 5.215844 4.664566 4.391523 3.545030 6 7 8 9 10 6 C 0.000000 7 H 3.709049 0.000000 8 H 3.442513 2.483022 0.000000 9 H 2.247726 4.337002 2.621080 0.000000 10 H 3.262309 2.519022 3.342917 4.147611 0.000000 11 H 3.272863 2.531206 4.246621 4.907988 1.806834 12 H 2.170597 4.180768 4.161640 3.359783 2.300402 13 H 2.169197 4.181600 4.905375 4.247721 2.931430 14 H 1.114700 4.823305 4.337799 2.485188 4.174976 15 C 3.552629 2.872035 4.631939 5.244056 3.971365 16 C 2.562549 2.223775 3.289264 3.856863 3.507366 17 C 1.605742 3.515643 3.857260 3.297947 3.979808 18 C 2.578840 4.385333 5.238358 4.637395 4.574852 19 H 3.343884 2.524232 3.294665 4.138053 4.357640 20 H 2.226131 4.228056 4.137523 3.295144 4.942873 21 O 3.553451 4.091816 5.572209 5.578585 4.583198 22 O 4.686427 3.112291 5.278527 6.285824 4.427773 23 O 3.224283 5.558344 6.278337 5.282566 5.432049 11 12 13 14 15 11 H 0.000000 12 H 2.921800 0.000000 13 H 2.303332 1.808028 0.000000 14 H 4.187343 2.524540 2.528606 0.000000 15 C 2.553329 4.588083 3.425403 4.399807 0.000000 16 C 2.752185 3.985682 3.325274 3.521731 1.508567 17 C 3.332109 3.514351 2.739465 2.233510 2.405176 18 C 3.420162 3.961497 2.526672 2.880076 2.285406 19 H 3.756731 4.954070 4.417892 4.231340 2.159416 20 H 4.424291 4.357643 3.737468 2.520245 3.184408 21 O 3.037570 4.584013 3.030031 4.105429 1.399318 22 O 2.917968 5.457215 4.318046 5.577122 1.219942 23 O 4.297893 4.399513 2.872495 3.113304 3.403549 16 17 18 19 20 16 C 0.000000 17 C 1.537195 0.000000 18 C 2.405880 1.507072 0.000000 19 H 1.118174 2.216969 3.183461 0.000000 20 H 2.220317 1.116277 2.164870 2.390209 0.000000 21 O 2.395785 2.394539 1.399749 3.142575 3.145865 22 O 2.508394 3.616510 3.404057 2.890879 4.351783 23 O 3.617226 2.507643 1.219918 4.353903 2.901061 21 22 23 21 O 0.000000 22 O 2.219907 0.000000 23 O 2.219701 4.418328 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 2.356378 -0.652208 -0.659838 2 6 0 2.344565 0.692398 -0.648543 3 6 0 1.135736 1.300853 -0.007915 4 6 0 1.010790 0.753570 1.414954 5 6 0 1.019922 -0.771392 1.402741 6 6 0 1.162342 -1.292676 -0.025998 7 1 0 1.142227 2.416311 -0.019135 8 1 0 3.124460 1.340879 -1.058169 9 1 0 3.146360 -1.279998 -1.082305 10 1 0 1.861799 1.141160 2.030664 11 1 0 0.061616 1.132686 1.876014 12 1 0 1.867899 -1.159219 2.022384 13 1 0 0.068788 -1.170403 1.843388 14 1 0 1.180240 -2.406654 -0.061923 15 6 0 -1.422999 1.137640 -0.201336 16 6 0 -0.108923 0.775092 -0.847507 17 6 0 -0.103065 -0.762041 -0.860012 18 6 0 -1.405970 -1.147693 -0.208110 19 1 0 -0.063795 1.207055 -1.877887 20 1 0 -0.046209 -1.183046 -1.892290 21 8 0 -2.148152 -0.011233 0.133830 22 8 0 -1.961404 2.199702 0.063997 23 8 0 -1.924949 -2.218474 0.060754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2900854 0.8989484 0.6730639 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 474.6596355456 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) = -0.155833660705 A.U. after 11 cycles Convg = 0.4922D-08 -V/T = 0.9967 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 0.000176478 0.000109458 0.000237467 2 6 -0.000226269 -0.000107825 0.000529814 3 6 -0.005762607 -0.028143786 0.000529830 4 6 0.000273002 -0.000179575 0.000110150 5 6 -0.000223717 -0.000151291 0.000016625 6 6 0.015559847 -0.031183352 0.000652575 7 1 0.000007680 -0.000039800 0.000034746 8 1 0.000004381 0.000098446 -0.000131172 9 1 0.000000069 0.000229816 -0.000119425 10 1 -0.000033805 0.000082838 0.000039161 11 1 -0.000005678 0.000058250 0.000039193 12 1 0.000027879 0.000033550 0.000052365 13 1 0.000104116 0.000557118 -0.000360350 14 1 0.000022750 -0.000002277 0.000021677 15 6 0.000078222 0.000134714 -0.000023681 16 6 0.005649283 0.027300177 -0.000931529 17 6 -0.015495542 0.031051987 -0.000809020 18 6 0.000031741 -0.000282836 0.000236598 19 1 -0.000025129 0.000765416 -0.000082004 20 1 0.000035451 -0.000271985 0.000073160 21 8 -0.000082899 0.000274588 -0.000237813 22 8 0.000021651 -0.000081540 0.000045654 23 8 -0.000136906 -0.000252090 0.000075982 ------------------------------------------------------------------- Cartesian Forces: Max 0.031183352 RMS 0.007638429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017662399 RMS 0.002346936 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 14 15 16 17 18 19 20 21 22 DE= -5.46D-05 DEPred=-4.32D-06 R= 1.26D+01 SS= 1.41D+00 RLast= 8.20D-02 DXNew= 5.0454D+00 2.4589D-01 Trust test= 1.26D+01 RLast= 8.20D-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 0 0 ITU= 1 0 Eigenvalues --- 0.00220 0.01040 0.01142 0.01609 0.02162 Eigenvalues --- 0.02189 0.02690 0.02850 0.03051 0.03405 Eigenvalues --- 0.03491 0.03934 0.04247 0.04449 0.04704 Eigenvalues --- 0.04909 0.04992 0.05219 0.05907 0.06211 Eigenvalues --- 0.06712 0.06968 0.07345 0.07621 0.07769 Eigenvalues --- 0.08055 0.08493 0.09057 0.09508 0.10928 Eigenvalues --- 0.10996 0.12398 0.12819 0.13303 0.16296 Eigenvalues --- 0.17932 0.19481 0.24915 0.25835 0.26021 Eigenvalues --- 0.26523 0.26919 0.28226 0.30557 0.31190 Eigenvalues --- 0.31308 0.31686 0.32234 0.33590 0.33672 Eigenvalues --- 0.33729 0.33776 0.34235 0.37850 0.38639 Eigenvalues --- 0.43291 0.48078 0.54231 0.65615 0.99725 Eigenvalues --- 1.164631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.90649986D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.18716 -1.98565 0.36777 1.00321 -0.57248 Iteration 1 RMS(Cart)= 0.00360998 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54113 -0.00187 -0.00033 0.00002 -0.00030 2.54082 R2 2.82681 0.00179 0.00167 -0.00032 0.00135 2.82816 R3 2.06722 -0.00001 -0.00013 -0.00003 -0.00016 2.06706 R4 5.20040 -0.00360 0.00225 0.00073 0.00298 5.20339 R5 2.82948 0.00156 0.00083 -0.00013 0.00070 2.83018 R6 2.06712 -0.00004 -0.00002 -0.00006 -0.00009 2.06703 R7 5.20151 -0.00399 -0.00807 -0.00135 -0.00942 5.19209 R8 2.89053 -0.00038 -0.00009 -0.00070 -0.00077 2.88976 R9 2.10805 0.00000 0.00014 -0.00007 0.00007 2.10813 R10 3.00610 -0.01711 -0.00001 0.00000 0.00000 3.00610 R11 4.20202 -0.00682 -0.00765 -0.00120 -0.00883 4.19319 R12 2.88190 -0.00156 0.00037 0.00025 0.00064 2.88254 R13 2.11577 0.00007 0.00013 -0.00006 0.00007 2.11584 R14 2.11888 -0.00006 -0.00028 0.00009 -0.00019 2.11870 R15 2.88659 0.00167 0.00099 -0.00046 0.00052 2.88712 R16 2.11568 0.00001 -0.00027 0.00023 -0.00003 2.11565 R17 2.11956 -0.00156 -0.00069 0.00001 -0.00065 2.11890 R18 2.10648 -0.00002 -0.00013 0.00003 -0.00010 2.10638 R19 3.03441 -0.01766 0.00001 0.00000 0.00001 3.03442 R20 4.20678 -0.00707 0.00328 0.00016 0.00343 4.21021 R21 4.77472 -0.00503 0.03337 0.00222 0.03560 4.81032 R22 2.85078 0.00008 -0.00062 0.00015 -0.00047 2.85031 R23 2.64433 0.00046 0.00015 -0.00001 0.00013 2.64445 R24 2.30536 0.00001 0.00012 -0.00013 -0.00001 2.30534 R25 2.90488 0.00299 0.00044 -0.00057 -0.00015 2.90473 R26 2.11304 0.00543 -0.00080 -0.00006 -0.00087 2.11217 R27 2.84795 0.00142 -0.00005 0.00016 0.00010 2.84805 R28 2.10946 0.00565 0.00134 -0.00024 0.00110 2.11056 R29 2.64514 0.00018 0.00000 -0.00004 -0.00004 2.64510 R30 2.30531 0.00017 0.00009 -0.00006 0.00003 2.30534 A1 2.00154 -0.00063 -0.00062 0.00013 -0.00049 2.00105 A2 2.19375 -0.00035 0.00146 -0.00048 0.00099 2.19474 A3 1.76091 0.00114 -0.00076 -0.00030 -0.00106 1.75986 A4 2.08789 0.00098 -0.00085 0.00035 -0.00050 2.08739 A5 1.92498 -0.00048 0.00040 0.00131 0.00172 1.92670 A6 2.00097 -0.00108 -0.00005 0.00007 0.00001 2.00098 A7 2.19368 -0.00007 0.00080 -0.00019 0.00060 2.19428 A8 1.76287 0.00047 0.00105 0.00035 0.00139 1.76426 A9 2.08854 0.00115 -0.00074 0.00012 -0.00061 2.08793 A10 1.92381 -0.00020 0.00072 0.00039 0.00111 1.92492 A11 1.89500 -0.00066 0.00017 -0.00020 -0.00002 1.89498 A12 1.97941 -0.00052 -0.00061 0.00008 -0.00054 1.97888 A13 1.84581 0.00078 0.00047 -0.00016 0.00030 1.84611 A14 1.94722 -0.00051 -0.00065 0.00057 -0.00007 1.94715 A15 1.88472 0.00075 0.00047 -0.00009 0.00037 1.88510 A16 2.37911 0.00242 0.00220 0.00020 0.00237 2.38147 A17 1.90682 0.00030 0.00027 -0.00025 0.00002 1.90684 A18 1.60766 -0.00119 -0.00043 -0.00060 -0.00102 1.60664 A19 1.92819 0.00036 -0.00013 -0.00008 -0.00020 1.92799 A20 1.90245 -0.00084 0.00006 0.00001 0.00007 1.90252 A21 1.90782 0.00063 0.00039 -0.00041 -0.00003 1.90779 A22 1.92412 0.00049 -0.00082 0.00049 -0.00034 1.92378 A23 1.92459 -0.00071 -0.00013 0.00025 0.00013 1.92472 A24 1.87576 0.00007 0.00065 -0.00027 0.00038 1.87613 A25 1.92761 -0.00174 -0.00048 0.00026 -0.00024 1.92737 A26 1.92463 0.00095 -0.00086 0.00012 -0.00076 1.92387 A27 1.92570 0.00010 -0.00059 0.00022 -0.00033 1.92537 A28 1.90587 0.00070 -0.00159 -0.00026 -0.00184 1.90404 A29 1.90194 0.00145 0.00149 0.00112 0.00259 1.90452 A30 1.87718 -0.00143 0.00212 -0.00149 0.00062 1.87780 A31 1.90142 -0.00089 -0.00288 -0.00038 -0.00326 1.89815 A32 1.98385 -0.00068 -0.00044 0.00016 -0.00028 1.98356 A33 1.84156 0.00075 0.00016 0.00012 0.00028 1.84184 A34 1.95269 -0.00090 -0.00060 0.00023 -0.00038 1.95231 A35 1.87503 0.00147 0.00391 -0.00004 0.00388 1.87890 A36 2.36988 0.00322 0.00369 -0.00016 0.00352 2.37340 A37 1.90304 0.00048 0.00021 -0.00010 0.00012 1.90315 A38 1.60171 -0.00136 0.00114 -0.00009 0.00105 1.60277 A39 1.74444 -0.00299 -0.00651 -0.00135 -0.00784 1.73661 A40 1.93552 0.00016 -0.00006 0.00010 0.00003 1.93555 A41 2.32791 -0.00008 -0.00003 0.00011 0.00009 2.32799 A42 2.01969 -0.00009 0.00007 -0.00021 -0.00013 2.01956 A43 1.95633 -0.00101 0.00222 -0.00097 0.00124 1.95758 A44 1.90902 0.00069 -0.00021 0.00050 0.00028 1.90930 A45 1.82050 -0.00004 0.00013 0.00000 0.00014 1.82065 A46 1.91454 -0.00200 0.00163 0.00134 0.00297 1.91751 A47 1.95913 -0.00081 0.00153 -0.00005 0.00147 1.96060 A48 1.90628 0.00059 -0.00030 -0.00017 -0.00047 1.90581 A49 1.95202 0.00019 0.00269 -0.00028 0.00241 1.95443 A50 1.82252 -0.00070 -0.00004 0.00006 0.00001 1.82252 A51 1.96585 -0.00039 -0.00184 0.00049 -0.00135 1.96449 A52 1.92574 -0.00284 -0.00212 -0.00035 -0.00246 1.92327 A53 1.41912 0.00026 -0.00410 0.00010 -0.00405 1.41508 A54 1.68951 -0.00150 -0.00023 -0.00226 -0.00246 1.68704 A55 1.63231 0.00066 0.00584 0.00187 0.00772 1.64003 A56 1.93510 0.00009 -0.00011 0.00009 -0.00005 1.93506 A57 2.32916 -0.00021 -0.00013 0.00004 -0.00009 2.32907 A58 2.01888 0.00012 0.00022 -0.00013 0.00011 2.01899 A59 1.10574 -0.00350 0.00418 0.00039 0.00457 1.11031 A60 1.11249 -0.00384 -0.00019 -0.00034 -0.00054 1.11195 A61 1.91060 0.00051 0.00025 -0.00019 0.00005 1.91065 D1 -0.00372 -0.00004 -0.00017 0.00083 0.00066 -0.00307 D2 3.13810 0.00087 -0.00298 -0.00006 -0.00304 3.13506 D3 -0.96373 0.00099 -0.00031 0.00072 0.00042 -0.96331 D4 3.13866 -0.00084 0.00103 0.00174 0.00277 3.14143 D5 -0.00270 0.00007 -0.00177 0.00085 -0.00093 -0.00363 D6 2.17866 0.00019 0.00090 0.00162 0.00253 2.18118 D7 0.95756 -0.00104 0.00014 0.00051 0.00064 0.95820 D8 -2.18380 -0.00014 -0.00267 -0.00038 -0.00305 -2.18686 D9 -0.00244 -0.00001 0.00000 0.00040 0.00040 -0.00204 D10 -0.97054 -0.00239 -0.00272 -0.00041 -0.00312 -0.97366 D11 3.12236 -0.00002 0.00066 -0.00053 0.00013 3.12250 D12 1.03807 -0.00073 0.00054 -0.00057 -0.00003 1.03804 D13 2.17032 -0.00165 -0.00385 -0.00126 -0.00510 2.16522 D14 -0.01997 0.00073 -0.00047 -0.00137 -0.00184 -0.02181 D15 -2.10426 0.00002 -0.00058 -0.00142 -0.00200 -2.10626 D16 -1.22109 -0.00105 -0.00178 -0.00021 -0.00198 -1.22307 D17 2.70942 -0.00112 -0.00334 -0.00023 -0.00355 2.70586 D18 0.97695 0.00188 0.00079 -0.00035 0.00042 0.97737 D19 -3.13124 0.00036 -0.00037 0.00030 -0.00007 -3.13131 D20 -1.04201 0.00094 -0.00008 -0.00007 -0.00015 -1.04216 D21 -2.16486 0.00104 0.00340 0.00049 0.00388 -2.16098 D22 0.01014 -0.00049 0.00225 0.00114 0.00338 0.01352 D23 2.09937 0.00009 0.00253 0.00077 0.00330 2.10267 D24 1.23081 0.00122 -0.00137 -0.00067 -0.00205 1.22876 D25 -2.69913 0.00134 0.00079 -0.00040 0.00041 -2.69872 D26 -0.93677 -0.00165 0.00337 -0.00041 0.00298 -0.93379 D27 1.17999 -0.00136 0.00232 0.00015 0.00248 1.18248 D28 -3.05760 -0.00140 0.00336 -0.00040 0.00296 -3.05464 D29 -3.13069 -0.00014 0.00449 -0.00076 0.00373 -3.12695 D30 -1.01392 0.00014 0.00344 -0.00020 0.00324 -1.01069 D31 1.03166 0.00010 0.00448 -0.00076 0.00372 1.03538 D32 1.05683 -0.00069 0.00425 -0.00074 0.00351 1.06034 D33 -3.10960 -0.00040 0.00320 -0.00018 0.00302 -3.10658 D34 -1.06401 -0.00044 0.00423 -0.00074 0.00350 -1.06051 D35 1.09105 0.00023 0.00394 -0.00069 0.00325 1.09430 D36 -3.07537 0.00052 0.00289 -0.00013 0.00276 -3.07261 D37 -1.02978 0.00048 0.00392 -0.00069 0.00324 -1.02655 D38 2.99385 0.00008 0.00127 -0.00089 0.00037 2.99422 D39 0.98358 0.00029 -0.00006 -0.00064 -0.00070 0.98288 D40 0.96789 0.00010 0.00061 -0.00054 0.00007 0.96796 D41 -1.04238 0.00031 -0.00072 -0.00029 -0.00100 -1.04338 D42 -1.15301 0.00008 0.00095 -0.00103 -0.00008 -1.15309 D43 3.11991 0.00029 -0.00037 -0.00078 -0.00115 3.11875 D44 0.00788 -0.00077 -0.00680 0.00066 -0.00614 0.00174 D45 2.11597 -0.00041 -0.00966 0.00058 -0.00909 2.10688 D46 -2.09600 -0.00152 -0.00795 -0.00106 -0.00900 -2.10500 D47 -2.09598 -0.00027 -0.00626 0.00038 -0.00588 -2.10187 D48 0.01211 0.00009 -0.00913 0.00030 -0.00883 0.00328 D49 2.08332 -0.00102 -0.00741 -0.00134 -0.00874 2.07458 D50 2.11876 -0.00022 -0.00647 0.00025 -0.00622 2.11253 D51 -2.05634 0.00014 -0.00934 0.00017 -0.00917 -2.06550 D52 0.01488 -0.00097 -0.00762 -0.00146 -0.00908 0.00580 D53 0.92505 0.00263 0.00668 -0.00038 0.00628 0.93133 D54 3.13333 0.00042 0.00349 -0.00030 0.00318 3.13652 D55 -1.06180 0.00143 0.00591 -0.00032 0.00559 -1.05621 D56 -1.10046 0.00000 0.00830 -0.00031 0.00798 -1.09248 D57 -1.19420 0.00210 0.00909 -0.00052 0.00856 -1.18563 D58 1.01409 -0.00010 0.00591 -0.00044 0.00547 1.01955 D59 3.10214 0.00090 0.00832 -0.00046 0.00787 3.11001 D60 3.06348 -0.00053 0.01071 -0.00045 0.01026 3.07374 D61 3.04308 0.00260 0.00660 0.00078 0.00739 3.05047 D62 -1.03182 0.00039 0.00341 0.00086 0.00429 -1.02753 D63 1.05623 0.00140 0.00583 0.00084 0.00670 1.06293 D64 1.01757 -0.00003 0.00822 0.00085 0.00909 1.02666 D65 1.49925 0.00049 -0.00112 0.00113 0.00004 1.49929 D66 -0.61994 0.00164 -0.00110 -0.00005 -0.00113 -0.62107 D67 -2.68398 0.00083 -0.00120 0.00048 -0.00070 -2.68467 D68 -0.97616 -0.00009 -0.00080 -0.00023 -0.00104 -0.97720 D69 -2.98474 0.00029 -0.00212 -0.00004 -0.00214 -2.98689 D70 1.05054 -0.00007 -0.00222 -0.00063 -0.00285 1.04769 D71 -0.95804 0.00032 -0.00354 -0.00044 -0.00395 -0.96199 D72 -3.11319 0.00001 -0.00049 -0.00043 -0.00092 -3.11411 D73 1.16142 0.00040 -0.00181 -0.00024 -0.00203 1.15939 D74 0.10796 0.00048 0.00174 -0.00050 0.00122 0.10917 D75 -1.81483 0.00020 0.00218 -0.00086 0.00124 -1.81359 D76 2.43697 0.00016 0.00092 -0.00075 0.00018 2.43715 D77 -2.07246 -0.00091 0.00082 -0.00032 0.00053 -2.07192 D78 -0.00890 -0.00062 0.00178 -0.00021 0.00158 -0.00732 D79 2.09283 -0.00261 0.00448 0.00041 0.00491 2.09773 D80 1.08325 0.00026 0.00246 -0.00112 0.00135 1.08460 D81 -3.13638 0.00055 0.00342 -0.00101 0.00241 -3.13398 D82 -1.03466 -0.00144 0.00611 -0.00039 0.00573 -1.02893 D83 0.02575 -0.00004 -0.00406 -0.00091 -0.00497 0.02078 D84 -3.12723 -0.00098 -0.00538 -0.00026 -0.00563 -3.13286 D85 -0.00449 0.00000 0.00056 0.00063 0.00118 -0.00331 D86 2.08589 0.00013 0.00353 0.00025 0.00377 2.08966 D87 -2.10749 -0.00395 -0.00004 0.00012 0.00008 -2.10741 D88 -2.10015 0.00086 -0.00202 0.00151 -0.00050 -2.10065 D89 -0.00978 0.00099 0.00096 0.00113 0.00209 -0.00769 D90 2.08003 -0.00309 -0.00261 0.00101 -0.00160 2.07843 D91 2.11144 0.00370 -0.00483 -0.00007 -0.00490 2.10654 D92 -2.08137 0.00383 -0.00185 -0.00045 -0.00231 -2.08368 D93 0.00844 -0.00025 -0.00542 -0.00057 -0.00600 0.00244 D94 2.71744 0.00150 -0.00001 -0.00072 -0.00075 2.71669 D95 -1.55042 -0.00028 0.00206 0.00009 0.00217 -1.54825 D96 0.44438 0.00082 -0.00072 0.00034 -0.00039 0.44399 D97 2.08517 -0.00071 -0.00246 -0.00207 -0.00455 2.08063 D98 -1.06724 -0.00039 -0.00493 -0.00236 -0.00730 -1.07454 D99 -1.61493 0.00044 -0.00171 0.00065 -0.00106 -1.61599 D100 0.02586 -0.00110 -0.00346 -0.00176 -0.00521 0.02065 D101 -3.12656 -0.00078 -0.00593 -0.00205 -0.00797 -3.13452 D102 2.55165 0.00281 0.00161 0.00022 0.00183 2.55348 D103 -2.09075 0.00127 -0.00013 -0.00219 -0.00232 -2.09307 D104 1.04002 0.00160 -0.00260 -0.00248 -0.00507 1.03495 D105 1.54309 0.00018 0.00001 0.00023 0.00023 1.54332 D106 -2.71110 -0.00278 -0.00255 0.00037 -0.00218 -2.71328 D107 1.42059 0.00045 0.00024 0.00098 0.00118 1.42177 D108 -0.03256 0.00073 0.00473 0.00170 0.00643 -0.02613 D109 3.11775 0.00047 0.00672 0.00193 0.00865 3.12640 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.025054 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-6.745468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804235 0.570666 1.261493 2 6 0 0.529616 0.739846 1.256964 3 6 0 1.231375 0.139240 0.078064 4 6 0 0.616396 0.712931 -1.199089 5 6 0 -0.896958 0.521848 -1.194806 6 6 0 -1.341882 -0.182988 0.085589 7 1 0 2.337433 0.282824 0.100890 8 1 0 1.109252 1.265932 2.020976 9 1 0 -1.491773 0.933083 2.031188 10 1 0 0.868887 1.801545 -1.268273 11 1 0 1.069729 0.204542 -2.089619 12 1 0 -1.412517 1.513126 -1.265247 13 1 0 -1.214722 -0.089012 -2.079756 14 1 0 -2.446334 -0.330307 0.115909 15 6 0 1.372562 -2.135484 -1.114138 16 6 0 0.903291 -1.416578 0.126015 17 6 0 -0.620697 -1.617048 0.127803 18 6 0 -0.894749 -2.423118 -1.115809 19 1 0 1.390973 -1.859208 1.029082 20 1 0 -0.979340 -2.167585 1.030940 21 8 0 0.295070 -2.716416 -1.792230 22 8 0 2.470807 -2.313389 -1.614587 23 8 0 -1.913266 -2.863950 -1.622294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344545 0.000000 3 C 2.393814 1.497664 0.000000 4 C 2.844802 2.457733 1.529196 0.000000 5 C 2.458534 2.844963 2.509261 1.525376 0.000000 6 C 1.496600 2.392958 2.593365 2.507573 1.527797 7 H 3.361537 2.193986 1.115572 2.199297 3.492456 8 H 2.172934 1.093828 2.249279 3.304170 3.862615 9 H 1.093840 2.173196 3.443896 3.863618 3.306049 10 H 3.273243 2.760278 2.169627 1.119652 2.182025 11 H 3.856908 3.431892 2.174682 1.121166 2.183857 12 H 2.764535 3.275881 3.268366 2.182012 1.119552 13 H 3.430397 3.855311 3.269813 2.184417 1.121276 14 H 2.195587 3.362070 3.707755 3.492546 2.201070 15 C 4.207769 3.821021 2.572090 2.948299 3.495517 16 C 2.855538 2.463502 1.590758 2.524484 2.956850 17 C 2.470837 2.855377 2.552880 2.952939 2.529919 18 C 3.823938 4.202762 3.537148 3.482140 2.946026 19 H 3.282871 2.747535 2.218942 3.490074 3.981172 20 H 2.753513 3.283472 3.334168 3.977031 3.491959 21 O 4.619373 4.615012 3.539694 3.495065 3.502027 22 O 5.226425 4.619120 3.227483 3.573526 4.422287 23 O 4.619823 5.219688 4.668955 4.401406 3.560794 6 7 8 9 10 6 C 0.000000 7 H 3.708716 0.000000 8 H 3.442841 2.482269 0.000000 9 H 2.247986 4.337247 2.622256 0.000000 10 H 3.264784 2.517489 3.341230 4.148903 0.000000 11 H 3.270715 2.532100 4.245598 4.906436 1.807033 12 H 2.169459 4.176374 4.149661 3.348017 2.299565 13 H 2.171110 4.184649 4.904358 4.245150 2.928163 14 H 1.114646 4.822922 4.338139 2.485082 4.177493 15 C 3.552434 2.873236 4.633347 5.245340 3.972108 16 C 2.562065 2.223817 3.290769 3.858358 3.507356 17 C 1.605745 3.515789 3.858550 3.299215 3.981793 18 C 2.580981 4.387423 5.240661 4.639409 4.580550 19 H 3.341914 2.519053 3.290854 4.136585 4.353336 20 H 2.227947 4.227349 4.139012 3.298064 4.945333 21 O 3.553037 4.092748 5.573376 5.579442 4.584296 22 O 4.686769 3.114639 5.280407 6.287552 4.429308 23 O 3.229690 5.562373 6.282114 5.286118 5.443579 11 12 13 14 15 11 H 0.000000 12 H 2.924641 0.000000 13 H 2.303256 1.808147 0.000000 14 H 4.184867 2.524800 2.529039 0.000000 15 C 2.553231 4.592586 3.437223 4.399504 0.000000 16 C 2.750412 3.985191 3.333742 3.521373 1.508317 17 C 3.330569 3.516470 2.749741 2.233561 2.405052 18 C 3.422291 3.972962 2.545511 2.881736 2.285483 19 H 3.753472 4.949357 4.425846 4.230407 2.161032 20 H 4.423071 4.359788 3.748640 2.522883 3.183368 21 O 3.036532 4.591578 3.043910 4.104851 1.399385 22 O 2.920385 5.463009 4.329822 5.577231 1.219936 23 O 4.304915 4.420071 2.897847 3.118470 3.403756 16 17 18 19 20 16 C 0.000000 17 C 1.537118 0.000000 18 C 2.405867 1.507124 0.000000 19 H 1.117714 2.217603 3.184819 0.000000 20 H 2.219729 1.116858 2.163558 2.390289 0.000000 21 O 2.395657 2.394528 1.399728 3.145729 3.145731 22 O 2.508201 3.616381 3.404084 2.891593 4.350125 23 O 3.617245 2.507655 1.219934 4.353998 2.897722 21 22 23 21 O 0.000000 22 O 2.219869 0.000000 23 O 2.219774 4.418515 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 2.354944 -0.656566 -0.661664 2 6 0 2.344490 0.687916 -0.653954 3 6 0 1.137487 1.299456 -0.011955 4 6 0 1.015766 0.756716 1.412495 5 6 0 1.027902 -0.768593 1.404927 6 6 0 1.160510 -1.293781 -0.023623 7 1 0 1.145624 2.414905 -0.026413 8 1 0 3.125216 1.335016 -1.064060 9 1 0 3.143849 -1.287114 -1.081811 10 1 0 1.867215 1.147531 2.025616 11 1 0 0.066622 1.135469 1.873673 12 1 0 1.883397 -1.151960 2.016934 13 1 0 0.082434 -1.167670 1.856688 14 1 0 1.177098 -2.407822 -0.056365 15 6 0 -1.422647 1.138482 -0.200225 16 6 0 -0.109955 0.773120 -0.847041 17 6 0 -0.105839 -0.763961 -0.856732 18 6 0 -1.409872 -1.146960 -0.205403 19 1 0 -0.060976 1.204494 -1.876994 20 1 0 -0.052180 -1.185746 -1.889490 21 8 0 -2.148029 -0.008896 0.139811 22 8 0 -1.960454 2.201658 0.061809 23 8 0 -1.933393 -2.216773 0.058539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899966 0.8975155 0.6722717 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 474.5494227915 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) = -0.155857412380 A.U. after 11 cycles Convg = 0.6592D-08 -V/T = 0.9967 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 -0.000061055 -0.000259724 0.000010685 2 6 -0.000027122 -0.000027904 0.000245826 3 6 -0.005782924 -0.028003280 0.000599890 4 6 -0.000016869 -0.000097127 0.000046826 5 6 0.000087820 -0.000445316 0.000150126 6 6 0.015641954 -0.031035572 0.000855152 7 1 0.000007731 -0.000068017 0.000032370 8 1 -0.000003832 0.000022512 -0.000038638 9 1 0.000029960 0.000193473 -0.000039089 10 1 -0.000029870 0.000060767 -0.000004066 11 1 0.000004252 0.000054629 -0.000016723 12 1 -0.000041319 0.000058736 -0.000054405 13 1 0.000032823 0.000324765 -0.000266071 14 1 0.000012885 -0.000056253 0.000033134 15 6 0.000085909 0.000108878 -0.000033347 16 6 0.005665719 0.027858077 -0.000793084 17 6 -0.015468972 0.031017275 -0.000727221 18 6 -0.000038135 0.000000090 0.000159627 19 1 -0.000001271 0.000148881 0.000023381 20 1 -0.000004277 0.000107753 -0.000100686 21 8 -0.000047411 0.000170032 -0.000127392 22 8 0.000033881 -0.000025217 0.000010465 23 8 -0.000079875 -0.000107458 0.000033239 ------------------------------------------------------------------- Cartesian Forces: Max 0.031035572 RMS 0.007650012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017766204 RMS 0.002361243 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 14 15 16 17 18 19 20 21 22 23 DE= -2.38D-05 DEPred=-6.75D-06 R= 3.52D+00 SS= 1.41D+00 RLast= 6.14D-02 DXNew= 5.0454D+00 1.8429D-01 Trust test= 3.52D+00 RLast= 6.14D-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 0 ITU= 0 1 0 Eigenvalues --- 0.00225 0.00981 0.01060 0.01213 0.01931 Eigenvalues --- 0.02214 0.02630 0.02854 0.03032 0.03224 Eigenvalues --- 0.03485 0.03953 0.04188 0.04492 0.04655 Eigenvalues --- 0.04790 0.04979 0.05222 0.05778 0.06197 Eigenvalues --- 0.06621 0.06884 0.07343 0.07658 0.07776 Eigenvalues --- 0.08093 0.08561 0.09000 0.09557 0.10933 Eigenvalues --- 0.11120 0.12427 0.12807 0.13241 0.16214 Eigenvalues --- 0.17955 0.19576 0.24906 0.25745 0.26219 Eigenvalues --- 0.26554 0.26926 0.28263 0.30441 0.31179 Eigenvalues --- 0.31281 0.31681 0.32101 0.33560 0.33671 Eigenvalues --- 0.33713 0.33778 0.34177 0.37849 0.38543 Eigenvalues --- 0.43280 0.46518 0.54149 0.65372 0.99723 Eigenvalues --- 1.164271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.63942207D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75038 -1.06638 0.18587 0.28776 -0.15763 Iteration 1 RMS(Cart)= 0.00148208 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54082 -0.00174 -0.00027 0.00022 -0.00004 2.54079 R2 2.82816 0.00158 0.00047 -0.00002 0.00045 2.82862 R3 2.06706 0.00002 0.00000 0.00003 0.00003 2.06709 R4 5.20339 -0.00384 0.00187 -0.00026 0.00161 5.20499 R5 2.83018 0.00141 0.00091 -0.00015 0.00076 2.83094 R6 2.06703 -0.00002 -0.00018 0.00005 -0.00012 2.06691 R7 5.19209 -0.00393 -0.00146 -0.00128 -0.00274 5.18935 R8 2.88976 -0.00021 -0.00085 0.00055 -0.00030 2.88946 R9 2.10813 0.00000 0.00007 -0.00003 0.00003 2.10816 R10 3.00610 -0.01725 0.00000 0.00000 0.00000 3.00609 R11 4.19319 -0.00662 -0.00209 -0.00087 -0.00295 4.19025 R12 2.88254 -0.00171 0.00058 -0.00065 -0.00007 2.88247 R13 2.11584 0.00005 0.00035 -0.00009 0.00026 2.11609 R14 2.11870 -0.00001 -0.00026 0.00013 -0.00012 2.11857 R15 2.88712 0.00165 0.00000 0.00010 0.00009 2.88721 R16 2.11565 0.00007 0.00027 0.00009 0.00035 2.11600 R17 2.11890 -0.00153 -0.00023 0.00000 -0.00022 2.11868 R18 2.10638 0.00000 -0.00004 0.00001 -0.00003 2.10635 R19 3.03442 -0.01777 0.00000 0.00000 0.00000 3.03442 R20 4.21021 -0.00721 0.00130 0.00000 0.00130 4.21151 R21 4.81032 -0.00537 0.01119 -0.00082 0.01038 4.82070 R22 2.85031 0.00007 -0.00005 -0.00008 -0.00012 2.85018 R23 2.64445 0.00044 0.00019 0.00002 0.00021 2.64467 R24 2.30534 0.00003 -0.00003 0.00005 0.00002 2.30537 R25 2.90473 0.00298 -0.00033 -0.00009 -0.00044 2.90429 R26 2.11217 0.00551 0.00011 -0.00033 -0.00022 2.11195 R27 2.84805 0.00138 0.00012 -0.00019 -0.00008 2.84797 R28 2.11056 0.00555 0.00038 -0.00032 0.00006 2.11062 R29 2.64510 0.00021 -0.00005 0.00007 0.00002 2.64513 R30 2.30534 0.00009 0.00010 -0.00001 0.00009 2.30543 A1 2.00105 -0.00062 0.00007 -0.00005 0.00002 2.00107 A2 2.19474 -0.00038 0.00020 -0.00033 -0.00013 2.19460 A3 1.75986 0.00112 -0.00034 -0.00026 -0.00060 1.75926 A4 2.08739 0.00100 -0.00027 0.00038 0.00010 2.08750 A5 1.92670 -0.00047 0.00200 0.00052 0.00252 1.92922 A6 2.00098 -0.00109 -0.00034 0.00003 -0.00031 2.00066 A7 2.19428 -0.00010 0.00081 -0.00022 0.00059 2.19486 A8 1.76426 0.00044 0.00045 0.00037 0.00081 1.76507 A9 2.08793 0.00120 -0.00047 0.00019 -0.00028 2.08764 A10 1.92492 -0.00022 0.00098 -0.00019 0.00079 1.92571 A11 1.89498 -0.00065 -0.00014 -0.00018 -0.00031 1.89466 A12 1.97888 -0.00051 -0.00036 0.00007 -0.00029 1.97859 A13 1.84611 0.00076 0.00023 -0.00028 -0.00005 1.84606 A14 1.94715 -0.00048 0.00005 0.00040 0.00045 1.94760 A15 1.88510 0.00073 0.00031 0.00022 0.00053 1.88562 A16 2.38147 0.00239 0.00089 0.00032 0.00121 2.38268 A17 1.90684 0.00028 -0.00006 -0.00025 -0.00031 1.90653 A18 1.60664 -0.00120 -0.00049 -0.00047 -0.00095 1.60569 A19 1.92799 0.00034 0.00001 -0.00010 -0.00009 1.92790 A20 1.90252 -0.00081 -0.00012 0.00032 0.00019 1.90272 A21 1.90779 0.00064 0.00044 0.00022 0.00066 1.90845 A22 1.92378 0.00048 -0.00078 0.00006 -0.00072 1.92306 A23 1.92472 -0.00071 0.00051 -0.00037 0.00014 1.92486 A24 1.87613 0.00005 -0.00006 -0.00012 -0.00017 1.87596 A25 1.92737 -0.00170 -0.00026 0.00029 0.00004 1.92741 A26 1.92387 0.00094 -0.00092 0.00009 -0.00084 1.92303 A27 1.92537 0.00009 0.00043 -0.00049 -0.00006 1.92531 A28 1.90404 0.00069 -0.00087 0.00016 -0.00072 1.90332 A29 1.90452 0.00149 0.00212 0.00063 0.00275 1.90727 A30 1.87780 -0.00148 -0.00048 -0.00069 -0.00117 1.87664 A31 1.89815 -0.00085 -0.00113 0.00027 -0.00085 1.89730 A32 1.98356 -0.00067 -0.00020 0.00002 -0.00018 1.98338 A33 1.84184 0.00073 0.00022 -0.00014 0.00008 1.84191 A34 1.95231 -0.00090 -0.00002 0.00016 0.00014 1.95245 A35 1.87890 0.00143 0.00119 -0.00015 0.00104 1.87994 A36 2.37340 0.00317 0.00102 -0.00026 0.00076 2.37416 A37 1.90315 0.00048 0.00004 -0.00020 -0.00015 1.90300 A38 1.60277 -0.00137 0.00019 -0.00014 0.00005 1.60281 A39 1.73661 -0.00300 -0.00414 0.00018 -0.00395 1.73266 A40 1.93555 0.00014 -0.00001 -0.00014 -0.00017 1.93539 A41 2.32799 -0.00008 0.00005 0.00004 0.00009 2.32809 A42 2.01956 -0.00007 -0.00004 0.00011 0.00007 2.01963 A43 1.95758 -0.00106 -0.00044 -0.00040 -0.00083 1.95674 A44 1.90930 0.00068 0.00003 0.00031 0.00033 1.90963 A45 1.82065 -0.00002 0.00012 0.00006 0.00019 1.82083 A46 1.91751 -0.00208 0.00141 0.00049 0.00190 1.91942 A47 1.96060 -0.00086 0.00047 -0.00001 0.00045 1.96105 A48 1.90581 0.00062 -0.00005 -0.00023 -0.00027 1.90554 A49 1.95443 0.00015 -0.00033 -0.00016 -0.00050 1.95393 A50 1.82252 -0.00071 0.00000 0.00010 0.00010 1.82262 A51 1.96449 -0.00038 -0.00022 0.00043 0.00021 1.96471 A52 1.92327 -0.00286 -0.00016 -0.00032 -0.00047 1.92281 A53 1.41508 0.00032 -0.00009 0.00016 0.00005 1.41513 A54 1.68704 -0.00148 -0.00237 -0.00219 -0.00456 1.68248 A55 1.64003 0.00058 0.00283 0.00150 0.00435 1.64438 A56 1.93506 0.00008 0.00008 -0.00013 -0.00005 1.93501 A57 2.32907 -0.00021 -0.00027 0.00011 -0.00018 2.32889 A58 2.01899 0.00012 0.00018 0.00002 0.00021 2.01921 A59 1.11031 -0.00366 0.00117 0.00025 0.00142 1.11173 A60 1.11195 -0.00387 -0.00044 -0.00002 -0.00046 1.11149 A61 1.91065 0.00052 -0.00006 0.00014 0.00006 1.91071 D1 -0.00307 -0.00004 0.00052 0.00070 0.00122 -0.00185 D2 3.13506 0.00089 -0.00183 0.00053 -0.00131 3.13375 D3 -0.96331 0.00094 0.00062 0.00047 0.00109 -0.96223 D4 3.14143 -0.00085 0.00295 0.00092 0.00387 -3.13789 D5 -0.00363 0.00008 0.00059 0.00075 0.00134 -0.00229 D6 2.18118 0.00013 0.00305 0.00069 0.00373 2.18492 D7 0.95820 -0.00104 0.00027 0.00068 0.00095 0.95915 D8 -2.18686 -0.00011 -0.00208 0.00051 -0.00158 -2.18843 D9 -0.00204 -0.00005 0.00037 0.00045 0.00082 -0.00122 D10 -0.97366 -0.00236 -0.00131 -0.00003 -0.00134 -0.97500 D11 3.12250 -0.00004 -0.00027 -0.00047 -0.00074 3.12176 D12 1.03804 -0.00073 -0.00035 -0.00015 -0.00050 1.03754 D13 2.16522 -0.00161 -0.00358 -0.00024 -0.00381 2.16141 D14 -0.02181 0.00071 -0.00253 -0.00068 -0.00321 -0.02502 D15 -2.10626 0.00002 -0.00261 -0.00035 -0.00297 -2.10923 D16 -1.22307 -0.00103 -0.00074 -0.00017 -0.00090 -1.22397 D17 2.70586 -0.00106 -0.00202 0.00010 -0.00192 2.70394 D18 0.97737 0.00184 0.00019 -0.00034 -0.00015 0.97722 D19 -3.13131 0.00036 -0.00010 0.00009 -0.00001 -3.13132 D20 -1.04216 0.00091 -0.00022 -0.00036 -0.00059 -1.04275 D21 -2.16098 0.00097 0.00240 -0.00018 0.00221 -2.15877 D22 0.01352 -0.00050 0.00210 0.00025 0.00235 0.01587 D23 2.10267 0.00005 0.00198 -0.00020 0.00177 2.10444 D24 1.22876 0.00128 -0.00098 -0.00059 -0.00158 1.22718 D25 -2.69872 0.00133 0.00096 -0.00072 0.00024 -2.69848 D26 -0.93379 -0.00162 0.00043 -0.00111 -0.00068 -0.93447 D27 1.18248 -0.00133 -0.00061 -0.00089 -0.00150 1.18098 D28 -3.05464 -0.00137 -0.00050 -0.00072 -0.00123 -3.05586 D29 -3.12695 -0.00015 0.00095 -0.00134 -0.00039 -3.12735 D30 -1.01069 0.00013 -0.00009 -0.00112 -0.00122 -1.01191 D31 1.03538 0.00010 0.00002 -0.00096 -0.00094 1.03444 D32 1.06034 -0.00068 0.00079 -0.00142 -0.00063 1.05971 D33 -3.10658 -0.00039 -0.00025 -0.00120 -0.00145 -3.10803 D34 -1.06051 -0.00043 -0.00014 -0.00103 -0.00117 -1.06169 D35 1.09430 0.00023 0.00084 -0.00140 -0.00055 1.09375 D36 -3.07261 0.00052 -0.00020 -0.00118 -0.00138 -3.07399 D37 -1.02655 0.00048 -0.00009 -0.00101 -0.00110 -1.02765 D38 2.99422 0.00010 -0.00032 -0.00031 -0.00064 2.99358 D39 0.98288 0.00032 -0.00024 -0.00034 -0.00059 0.98229 D40 0.96796 0.00012 -0.00042 -0.00007 -0.00050 0.96746 D41 -1.04338 0.00034 -0.00035 -0.00010 -0.00045 -1.04383 D42 -1.15309 0.00009 -0.00064 -0.00053 -0.00118 -1.15427 D43 3.11875 0.00031 -0.00056 -0.00057 -0.00113 3.11762 D44 0.00174 -0.00074 -0.00148 0.00171 0.00023 0.00196 D45 2.10688 -0.00037 -0.00335 0.00216 -0.00119 2.10569 D46 -2.10500 -0.00155 -0.00425 0.00105 -0.00319 -2.10819 D47 -2.10187 -0.00027 -0.00083 0.00134 0.00051 -2.10136 D48 0.00328 0.00010 -0.00269 0.00179 -0.00091 0.00237 D49 2.07458 -0.00108 -0.00359 0.00068 -0.00291 2.07167 D50 2.11253 -0.00019 -0.00059 0.00168 0.00109 2.11362 D51 -2.06550 0.00018 -0.00246 0.00213 -0.00033 -2.06584 D52 0.00580 -0.00100 -0.00336 0.00102 -0.00234 0.00346 D53 0.93133 0.00259 0.00185 -0.00128 0.00057 0.93190 D54 3.13652 0.00044 0.00074 -0.00094 -0.00020 3.13632 D55 -1.05621 0.00142 0.00155 -0.00118 0.00037 -1.05585 D56 -1.09248 -0.00004 0.00207 -0.00122 0.00084 -1.09165 D57 -1.18563 0.00205 0.00372 -0.00168 0.00205 -1.18359 D58 1.01955 -0.00010 0.00261 -0.00133 0.00128 1.02083 D59 3.11001 0.00088 0.00342 -0.00157 0.00185 3.11186 D60 3.07374 -0.00058 0.00394 -0.00162 0.00232 3.07606 D61 3.05047 0.00258 0.00359 -0.00129 0.00230 3.05277 D62 -1.02753 0.00044 0.00248 -0.00095 0.00153 -1.02600 D63 1.06293 0.00142 0.00329 -0.00119 0.00210 1.06503 D64 1.02666 -0.00005 0.00381 -0.00123 0.00257 1.02922 D65 1.49929 0.00052 0.00045 0.00178 0.00223 1.50152 D66 -0.62107 0.00161 -0.00087 0.00131 0.00045 -0.62062 D67 -2.68467 0.00081 -0.00071 0.00117 0.00046 -2.68422 D68 -0.97720 -0.00009 -0.00031 -0.00058 -0.00089 -0.97808 D69 -2.98689 0.00031 -0.00009 -0.00047 -0.00055 -2.98744 D70 1.04769 -0.00004 -0.00093 -0.00041 -0.00134 1.04635 D71 -0.96199 0.00036 -0.00071 -0.00030 -0.00101 -0.96300 D72 -3.11411 0.00002 -0.00022 -0.00042 -0.00063 -3.11474 D73 1.15939 0.00042 0.00000 -0.00030 -0.00030 1.15909 D74 0.10917 0.00051 0.00053 -0.00163 -0.00111 0.10806 D75 -1.81359 0.00022 0.00015 -0.00178 -0.00163 -1.81522 D76 2.43715 0.00019 -0.00022 -0.00175 -0.00194 2.43521 D77 -2.07192 -0.00090 0.00206 -0.00033 0.00174 -2.07018 D78 -0.00732 -0.00064 0.00195 -0.00013 0.00182 -0.00550 D79 2.09773 -0.00272 0.00329 0.00014 0.00344 2.10117 D80 1.08460 0.00028 0.00240 -0.00068 0.00173 1.08632 D81 -3.13398 0.00054 0.00229 -0.00048 0.00181 -3.13217 D82 -1.02893 -0.00154 0.00363 -0.00021 0.00342 -1.02551 D83 0.02078 0.00000 -0.00381 -0.00057 -0.00438 0.01640 D84 -3.13286 -0.00096 -0.00408 -0.00029 -0.00436 -3.13722 D85 -0.00331 -0.00002 0.00047 0.00068 0.00115 -0.00216 D86 2.08966 0.00008 0.00006 0.00043 0.00049 2.09014 D87 -2.10741 -0.00401 -0.00024 0.00034 0.00010 -2.10731 D88 -2.10065 0.00090 0.00090 0.00096 0.00186 -2.09879 D89 -0.00769 0.00099 0.00049 0.00071 0.00119 -0.00649 D90 2.07843 -0.00310 0.00018 0.00062 0.00081 2.07924 D91 2.10654 0.00385 -0.00111 0.00034 -0.00077 2.10577 D92 -2.08368 0.00394 -0.00152 0.00009 -0.00144 -2.08512 D93 0.00244 -0.00015 -0.00182 0.00000 -0.00183 0.00061 D94 2.71669 0.00151 -0.00067 -0.00030 -0.00098 2.71571 D95 -1.54825 -0.00034 0.00065 0.00008 0.00072 -1.54753 D96 0.44399 0.00081 -0.00041 0.00088 0.00048 0.44447 D97 2.08063 -0.00067 -0.00301 -0.00141 -0.00441 2.07621 D98 -1.07454 -0.00034 -0.00433 -0.00134 -0.00566 -1.08021 D99 -1.61599 0.00042 -0.00019 0.00118 0.00100 -1.61499 D100 0.02065 -0.00107 -0.00279 -0.00111 -0.00389 0.01675 D101 -3.13452 -0.00073 -0.00411 -0.00104 -0.00514 -3.13967 D102 2.55348 0.00277 0.00015 0.00078 0.00093 2.55441 D103 -2.09307 0.00129 -0.00245 -0.00151 -0.00396 -2.09703 D104 1.03495 0.00163 -0.00377 -0.00144 -0.00521 1.02974 D105 1.54332 0.00022 0.00035 0.00007 0.00042 1.54374 D106 -2.71328 -0.00273 0.00013 0.00025 0.00037 -2.71291 D107 1.42177 0.00049 0.00318 0.00041 0.00357 1.42534 D108 -0.02613 0.00069 0.00414 0.00106 0.00521 -0.02092 D109 3.12640 0.00042 0.00521 0.00101 0.00622 3.13262 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010006 0.001800 NO RMS Displacement 0.001482 0.001200 NO Predicted change in Energy=-2.482589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804486 0.570564 1.260933 2 6 0 0.529426 0.739136 1.257335 3 6 0 1.231447 0.138419 0.078135 4 6 0 0.616914 0.713046 -1.198623 5 6 0 -0.896382 0.521789 -1.194882 6 6 0 -1.341654 -0.183866 0.085001 7 1 0 2.337574 0.281484 0.101706 8 1 0 1.109069 1.266386 2.020445 9 1 0 -1.492627 0.935957 2.028703 10 1 0 0.868539 1.802077 -1.266591 11 1 0 1.070555 0.206263 -2.089829 12 1 0 -1.411297 1.513745 -1.263442 13 1 0 -1.214108 -0.085524 -2.082135 14 1 0 -2.446094 -0.331198 0.115121 15 6 0 1.372009 -2.134950 -1.115050 16 6 0 0.903075 -1.417343 0.125903 17 6 0 -0.620657 -1.617985 0.128336 18 6 0 -0.895219 -2.424404 -1.114883 19 1 0 1.391399 -1.858172 1.029357 20 1 0 -0.979066 -2.168672 1.031515 21 8 0 0.293876 -2.713462 -1.794421 22 8 0 2.470230 -2.313547 -1.615336 23 8 0 -1.913605 -2.869245 -1.618235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344526 0.000000 3 C 2.393905 1.498067 0.000000 4 C 2.844309 2.457654 1.529038 0.000000 5 C 2.458018 2.844914 2.509023 1.525339 0.000000 6 C 1.496840 2.393166 2.593215 2.507615 1.527847 7 H 3.361535 2.194157 1.115590 2.199493 3.492471 8 H 2.173181 1.093762 2.249412 3.303150 3.861940 9 H 1.093855 2.173119 3.444032 3.862057 3.304322 10 H 3.271699 2.759537 2.169735 1.119787 2.181565 11 H 3.856955 3.432242 2.174985 1.121101 2.183879 12 H 2.762296 3.274255 3.267330 2.181504 1.119739 13 H 3.431377 3.856428 3.270727 2.184250 1.121159 14 H 2.195663 3.362140 3.707588 3.492619 2.201205 15 C 4.207403 3.820802 2.571314 2.947582 3.494314 16 C 2.855842 2.463768 1.590756 2.524839 2.956813 17 C 2.471097 2.855407 2.552991 2.953999 2.530922 18 C 3.823947 4.202977 3.537522 3.483842 2.947279 19 H 3.282423 2.746084 2.217383 3.489253 3.980627 20 H 2.754365 3.283578 3.334361 3.978061 3.493173 21 O 4.618054 4.614015 3.538182 3.492891 3.499001 22 O 5.226355 4.619289 3.227161 3.573331 4.421537 23 O 4.620827 5.220892 4.670660 4.405952 3.565541 6 7 8 9 10 6 C 0.000000 7 H 3.708578 0.000000 8 H 3.443141 2.482100 0.000000 9 H 2.248282 4.337291 2.622608 0.000000 10 H 3.264310 2.518433 3.339076 4.145386 0.000000 11 H 3.271214 2.532553 4.244962 4.905574 1.806974 12 H 2.169108 4.175659 4.146968 3.343452 2.297998 13 H 2.173113 4.185487 4.904689 4.244995 2.926699 14 H 1.114630 4.822762 4.338400 2.485272 4.176935 15 C 3.551172 2.872623 4.633525 5.245931 3.971981 16 C 2.561630 2.223598 3.291523 3.859800 3.507834 17 C 1.605745 3.515654 3.858967 3.300658 3.982506 18 C 2.580511 4.387809 5.241124 4.640157 4.582249 19 H 3.341361 2.516727 3.290111 4.138049 4.352263 20 H 2.228635 4.227045 4.139795 3.301037 4.945885 21 O 3.550499 4.091662 5.572875 5.579080 4.582460 22 O 4.685846 3.114485 5.280870 6.288285 4.430057 23 O 3.231006 5.563974 6.283310 5.287432 5.448415 11 12 13 14 15 11 H 0.000000 12 H 2.924382 0.000000 13 H 2.303233 1.807430 0.000000 14 H 4.185390 2.524888 2.531024 0.000000 15 C 2.553889 4.591491 3.438518 4.398267 0.000000 16 C 2.752020 3.984704 3.336411 3.520902 1.508252 17 C 3.332917 3.517086 2.754416 2.233431 2.404990 18 C 3.425668 3.974598 2.551006 2.880908 2.285630 19 H 3.754219 4.947914 4.428582 4.230109 2.162282 20 H 4.425387 4.360487 3.753608 2.523540 3.183777 21 O 3.035670 4.588991 3.043494 4.102312 1.399497 22 O 2.921246 5.462439 4.330859 5.576238 1.219948 23 O 4.311190 4.425923 2.907508 3.119254 3.404062 16 17 18 19 20 16 C 0.000000 17 C 1.536887 0.000000 18 C 2.405739 1.507080 0.000000 19 H 1.117596 2.217633 3.185436 0.000000 20 H 2.219703 1.116891 2.163205 2.390714 0.000000 21 O 2.395556 2.394459 1.399741 3.147983 3.146918 22 O 2.508201 3.616321 3.404261 2.892343 4.350225 23 O 3.617142 2.507564 1.219982 4.353741 2.895746 21 22 23 21 O 0.000000 22 O 2.220027 0.000000 23 O 2.219974 4.418916 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 2.354056 -0.659962 -0.660591 2 6 0 2.344932 0.684525 -0.655993 3 6 0 1.138442 1.298480 -0.014396 4 6 0 1.017512 0.758549 1.411019 5 6 0 1.027669 -0.766748 1.406084 6 6 0 1.158434 -1.294648 -0.021690 7 1 0 1.147646 2.413902 -0.031424 8 1 0 3.126701 1.330380 -1.065900 9 1 0 3.143767 -1.292150 -1.076782 10 1 0 1.870612 1.148617 2.022567 11 1 0 0.069838 1.139454 1.873290 12 1 0 1.884437 -1.149333 2.017142 13 1 0 0.083692 -1.163712 1.862508 14 1 0 1.173772 -2.408743 -0.052617 15 6 0 -1.421214 1.139360 -0.200141 16 6 0 -0.109777 0.771883 -0.848152 17 6 0 -0.107046 -0.764980 -0.856212 18 6 0 -1.411316 -1.146245 -0.204441 19 1 0 -0.058998 1.202544 -1.878188 20 1 0 -0.054227 -1.188144 -1.888485 21 8 0 -2.146224 -0.007106 0.144196 22 8 0 -1.958370 2.203355 0.059959 23 8 0 -1.937580 -2.215511 0.056467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898452 0.8974611 0.6722450 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 474.5378298489 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) = -0.155863129683 A.U. after 11 cycles Convg = 0.4207D-08 -V/T = 0.9967 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 -0.000091919 -0.000223350 -0.000077456 2 6 0.000042572 -0.000037734 -0.000111643 3 6 -0.005858776 -0.027890089 0.000873573 4 6 -0.000017961 -0.000003625 0.000024254 5 6 0.000036260 -0.000232282 0.000142554 6 6 0.015648242 -0.031008200 0.000955563 7 1 -0.000010360 -0.000044620 0.000001380 8 1 -0.000011248 -0.000013526 0.000021543 9 1 0.000034490 0.000076890 -0.000003078 10 1 0.000019130 -0.000006573 0.000012071 11 1 0.000030523 0.000000263 -0.000001557 12 1 -0.000058220 0.000015766 -0.000031920 13 1 0.000000638 0.000104445 -0.000107895 14 1 0.000006066 -0.000051428 0.000018972 15 6 0.000026718 0.000020749 -0.000053969 16 6 0.005813702 0.028079273 -0.000769858 17 6 -0.015555250 0.031067403 -0.000830212 18 6 -0.000066334 -0.000040904 0.000062330 19 1 0.000014997 -0.000070848 -0.000006493 20 1 -0.000010449 0.000198544 -0.000086206 21 8 0.000005308 0.000061654 -0.000053129 22 8 -0.000031741 0.000005194 0.000006249 23 8 0.000033613 -0.000007004 0.000014929 ------------------------------------------------------------------- Cartesian Forces: Max 0.031067403 RMS 0.007662429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017767673 RMS 0.002359583 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 14 15 16 17 18 19 20 21 22 23 24 DE= -5.72D-06 DEPred=-2.48D-06 R= 2.30D+00 SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D+00 8.0395D-02 Trust test= 2.30D+00 RLast= 2.68D-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= 0 0 1 0 Eigenvalues --- 0.00222 0.00808 0.00979 0.01179 0.01888 Eigenvalues --- 0.02208 0.02549 0.02849 0.03007 0.03187 Eigenvalues --- 0.03478 0.03878 0.04134 0.04530 0.04609 Eigenvalues --- 0.04745 0.04979 0.05208 0.05606 0.06146 Eigenvalues --- 0.06317 0.06811 0.07162 0.07682 0.07766 Eigenvalues --- 0.08135 0.08810 0.08923 0.09589 0.10401 Eigenvalues --- 0.10936 0.12501 0.12771 0.13198 0.16228 Eigenvalues --- 0.17883 0.19222 0.24919 0.25653 0.26060 Eigenvalues --- 0.26603 0.26966 0.28333 0.30332 0.31167 Eigenvalues --- 0.31265 0.31539 0.32026 0.33586 0.33674 Eigenvalues --- 0.33707 0.33774 0.34181 0.37868 0.38264 Eigenvalues --- 0.43260 0.46407 0.54051 0.65260 0.99721 Eigenvalues --- 1.162671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.55083253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36478 -0.26167 -0.36137 0.44988 -0.19161 Iteration 1 RMS(Cart)= 0.00072081 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54079 -0.00169 0.00003 -0.00003 0.00001 2.54080 R2 2.82862 0.00149 -0.00010 -0.00005 -0.00015 2.82846 R3 2.06709 0.00000 0.00004 -0.00001 0.00003 2.06711 R4 5.20499 -0.00390 -0.00017 -0.00019 -0.00036 5.20464 R5 2.83094 0.00122 0.00025 -0.00027 -0.00002 2.83091 R6 2.06691 0.00000 -0.00008 0.00006 -0.00002 2.06689 R7 5.18935 -0.00391 -0.00032 0.00037 0.00006 5.18941 R8 2.88946 -0.00023 -0.00027 0.00005 -0.00022 2.88925 R9 2.10816 -0.00002 0.00001 -0.00005 -0.00004 2.10811 R10 3.00609 -0.01722 0.00000 0.00000 0.00000 3.00609 R11 4.19025 -0.00656 0.00015 -0.00038 -0.00022 4.19003 R12 2.88247 -0.00165 0.00010 0.00009 0.00019 2.88266 R13 2.11609 0.00000 0.00015 -0.00009 0.00006 2.11615 R14 2.11857 0.00001 -0.00003 0.00006 0.00003 2.11860 R15 2.88721 0.00158 -0.00020 -0.00002 -0.00022 2.88700 R16 2.11600 0.00004 0.00027 0.00001 0.00028 2.11628 R17 2.11868 -0.00149 -0.00002 0.00011 0.00010 2.11878 R18 2.10635 0.00000 0.00001 0.00000 0.00001 2.10635 R19 3.03442 -0.01777 0.00000 0.00000 0.00000 3.03441 R20 4.21151 -0.00724 -0.00019 -0.00014 -0.00033 4.21118 R21 4.82070 -0.00546 0.00084 -0.00052 0.00033 4.82103 R22 2.85018 0.00010 -0.00001 0.00017 0.00017 2.85035 R23 2.64467 0.00038 0.00008 -0.00005 0.00003 2.64470 R24 2.30537 -0.00003 -0.00005 0.00002 -0.00002 2.30534 R25 2.90429 0.00302 -0.00030 0.00001 -0.00028 2.90401 R26 2.11195 0.00550 0.00012 -0.00011 0.00000 2.11195 R27 2.84797 0.00141 -0.00004 0.00011 0.00006 2.84803 R28 2.11062 0.00557 -0.00016 -0.00007 -0.00024 2.11038 R29 2.64513 0.00019 0.00007 -0.00005 0.00001 2.64514 R30 2.30543 -0.00003 0.00008 -0.00010 -0.00002 2.30541 A1 2.00107 -0.00063 0.00017 -0.00003 0.00014 2.00121 A2 2.19460 -0.00035 -0.00030 -0.00019 -0.00050 2.19410 A3 1.75926 0.00112 -0.00003 -0.00016 -0.00018 1.75907 A4 2.08750 0.00098 0.00014 0.00022 0.00036 2.08785 A5 1.92922 -0.00051 0.00088 0.00037 0.00125 1.93046 A6 2.00066 -0.00104 -0.00016 0.00017 0.00001 2.00067 A7 2.19486 -0.00015 0.00019 -0.00029 -0.00010 2.19476 A8 1.76507 0.00045 0.00005 0.00028 0.00033 1.76540 A9 2.08764 0.00119 -0.00004 0.00012 0.00009 2.08773 A10 1.92571 -0.00023 0.00009 0.00009 0.00018 1.92589 A11 1.89466 -0.00068 -0.00006 -0.00008 -0.00014 1.89452 A12 1.97859 -0.00049 -0.00001 0.00020 0.00020 1.97879 A13 1.84606 0.00078 -0.00026 0.00013 -0.00013 1.84593 A14 1.94760 -0.00049 0.00026 0.00005 0.00030 1.94790 A15 1.88562 0.00073 0.00020 -0.00021 -0.00002 1.88560 A16 2.38268 0.00237 0.00020 -0.00017 0.00003 2.38271 A17 1.90653 0.00028 -0.00015 -0.00010 -0.00024 1.90628 A18 1.60569 -0.00120 -0.00020 -0.00028 -0.00048 1.60521 A19 1.92790 0.00033 0.00002 -0.00002 0.00000 1.92791 A20 1.90272 -0.00082 0.00000 -0.00015 -0.00015 1.90257 A21 1.90845 0.00060 0.00020 -0.00022 -0.00001 1.90844 A22 1.92306 0.00051 -0.00024 0.00027 0.00003 1.92310 A23 1.92486 -0.00068 0.00023 0.00002 0.00026 1.92512 A24 1.87596 0.00006 -0.00024 0.00009 -0.00015 1.87581 A25 1.92741 -0.00170 0.00004 0.00006 0.00010 1.92751 A26 1.92303 0.00096 -0.00030 0.00023 -0.00007 1.92296 A27 1.92531 0.00009 0.00029 -0.00015 0.00015 1.92545 A28 1.90332 0.00068 -0.00017 -0.00014 -0.00030 1.90301 A29 1.90727 0.00144 0.00115 0.00004 0.00118 1.90845 A30 1.87664 -0.00144 -0.00103 -0.00004 -0.00107 1.87557 A31 1.89730 -0.00087 0.00006 -0.00005 0.00002 1.89732 A32 1.98338 -0.00064 0.00000 0.00010 0.00010 1.98348 A33 1.84191 0.00073 -0.00011 0.00001 -0.00010 1.84181 A34 1.95245 -0.00090 0.00015 0.00017 0.00032 1.95277 A35 1.87994 0.00144 -0.00006 -0.00006 -0.00013 1.87982 A36 2.37416 0.00318 -0.00008 -0.00005 -0.00013 2.37403 A37 1.90300 0.00047 -0.00006 -0.00019 -0.00025 1.90274 A38 1.60281 -0.00138 -0.00019 -0.00015 -0.00034 1.60247 A39 1.73266 -0.00294 -0.00131 0.00019 -0.00112 1.73154 A40 1.93539 0.00018 -0.00009 0.00010 0.00001 1.93540 A41 2.32809 -0.00008 0.00006 -0.00003 0.00003 2.32811 A42 2.01963 -0.00011 0.00004 -0.00007 -0.00003 2.01960 A43 1.95674 -0.00099 -0.00072 -0.00007 -0.00079 1.95595 A44 1.90963 0.00066 0.00016 0.00009 0.00024 1.90987 A45 1.82083 -0.00005 0.00009 -0.00008 0.00001 1.82084 A46 1.91942 -0.00213 0.00057 0.00011 0.00068 1.92010 A47 1.96105 -0.00085 -0.00017 0.00017 0.00000 1.96105 A48 1.90554 0.00063 -0.00001 -0.00002 -0.00003 1.90551 A49 1.95393 0.00018 -0.00056 -0.00011 -0.00067 1.95326 A50 1.82262 -0.00072 0.00007 -0.00002 0.00005 1.82267 A51 1.96471 -0.00039 0.00036 0.00020 0.00056 1.96526 A52 1.92281 -0.00286 0.00020 0.00000 0.00020 1.92301 A53 1.41513 0.00027 0.00060 0.00002 0.00062 1.41575 A54 1.68248 -0.00140 -0.00136 -0.00099 -0.00236 1.68013 A55 1.64438 0.00056 0.00063 0.00047 0.00110 1.64549 A56 1.93501 0.00010 -0.00006 0.00010 0.00005 1.93505 A57 2.32889 -0.00020 -0.00010 0.00010 0.00000 2.32889 A58 2.01921 0.00010 0.00015 -0.00019 -0.00004 2.01916 A59 1.11173 -0.00372 0.00002 -0.00017 -0.00014 1.11158 A60 1.11149 -0.00387 -0.00006 0.00006 0.00001 1.11150 A61 1.91071 0.00051 0.00001 -0.00008 -0.00008 1.91063 D1 -0.00185 -0.00006 0.00045 0.00023 0.00068 -0.00117 D2 3.13375 0.00090 -0.00008 0.00021 0.00013 3.13388 D3 -0.96223 0.00093 0.00025 0.00040 0.00065 -0.96158 D4 -3.13789 -0.00090 0.00141 0.00041 0.00182 -3.13607 D5 -0.00229 0.00006 0.00088 0.00038 0.00126 -0.00103 D6 2.18492 0.00008 0.00121 0.00058 0.00178 2.18670 D7 0.95915 -0.00104 0.00040 0.00017 0.00058 0.95973 D8 -2.18843 -0.00008 -0.00012 0.00015 0.00002 -2.18841 D9 -0.00122 -0.00006 0.00020 0.00034 0.00054 -0.00068 D10 -0.97500 -0.00236 -0.00012 -0.00009 -0.00022 -0.97522 D11 3.12176 -0.00004 -0.00037 -0.00035 -0.00072 3.12104 D12 1.03754 -0.00074 -0.00022 -0.00018 -0.00040 1.03714 D13 2.16141 -0.00158 -0.00102 -0.00026 -0.00128 2.16013 D14 -0.02502 0.00074 -0.00127 -0.00051 -0.00178 -0.02680 D15 -2.10923 0.00004 -0.00112 -0.00035 -0.00147 -2.11070 D16 -1.22397 -0.00100 -0.00001 -0.00009 -0.00009 -1.22406 D17 2.70394 -0.00104 -0.00017 0.00003 -0.00014 2.70380 D18 0.97722 0.00185 -0.00022 -0.00014 -0.00036 0.97686 D19 -3.13132 0.00035 0.00006 0.00000 0.00007 -3.13125 D20 -1.04275 0.00093 -0.00029 0.00008 -0.00021 -1.04295 D21 -2.15877 0.00095 0.00027 -0.00011 0.00016 -2.15862 D22 0.01587 -0.00054 0.00056 0.00003 0.00058 0.01646 D23 2.10444 0.00004 0.00020 0.00011 0.00031 2.10475 D24 1.22718 0.00131 -0.00021 -0.00044 -0.00065 1.22654 D25 -2.69848 0.00130 0.00013 -0.00054 -0.00042 -2.69890 D26 -0.93447 -0.00161 -0.00051 -0.00012 -0.00062 -0.93509 D27 1.18098 -0.00131 -0.00078 0.00011 -0.00067 1.18031 D28 -3.05586 -0.00137 -0.00095 0.00001 -0.00094 -3.05680 D29 -3.12735 -0.00015 -0.00063 -0.00035 -0.00098 -3.12833 D30 -1.01191 0.00016 -0.00091 -0.00012 -0.00103 -1.01294 D31 1.03444 0.00009 -0.00107 -0.00022 -0.00130 1.03314 D32 1.05971 -0.00067 -0.00073 -0.00012 -0.00085 1.05886 D33 -3.10803 -0.00036 -0.00101 0.00010 -0.00090 -3.10893 D34 -1.06169 -0.00042 -0.00117 0.00000 -0.00117 -1.06285 D35 1.09375 0.00024 -0.00085 0.00026 -0.00059 1.09316 D36 -3.07399 0.00055 -0.00112 0.00048 -0.00064 -3.07464 D37 -1.02765 0.00049 -0.00129 0.00038 -0.00091 -1.02856 D38 2.99358 0.00006 -0.00020 -0.00064 -0.00084 2.99273 D39 0.98229 0.00029 0.00000 -0.00055 -0.00055 0.98174 D40 0.96746 0.00011 -0.00010 -0.00051 -0.00061 0.96685 D41 -1.04383 0.00034 0.00011 -0.00042 -0.00031 -1.04414 D42 -1.15427 0.00009 -0.00045 -0.00037 -0.00082 -1.15509 D43 3.11762 0.00032 -0.00024 -0.00028 -0.00052 3.11710 D44 0.00196 -0.00075 0.00077 0.00028 0.00105 0.00302 D45 2.10569 -0.00037 0.00039 0.00030 0.00069 2.10638 D46 -2.10819 -0.00150 -0.00088 0.00030 -0.00058 -2.10878 D47 -2.10136 -0.00027 0.00090 0.00031 0.00121 -2.10014 D48 0.00237 0.00011 0.00053 0.00032 0.00085 0.00322 D49 2.07167 -0.00102 -0.00075 0.00032 -0.00043 2.07125 D50 2.11362 -0.00023 0.00120 0.00002 0.00121 2.11483 D51 -2.06584 0.00015 0.00082 0.00003 0.00085 -2.06499 D52 0.00346 -0.00098 -0.00045 0.00003 -0.00043 0.00304 D53 0.93190 0.00258 -0.00057 -0.00023 -0.00079 0.93110 D54 3.13632 0.00045 -0.00041 -0.00001 -0.00042 3.13589 D55 -1.05585 0.00143 -0.00044 -0.00019 -0.00062 -1.05647 D56 -1.09165 -0.00003 -0.00061 -0.00010 -0.00071 -1.09236 D57 -1.18359 0.00202 -0.00011 -0.00046 -0.00057 -1.18416 D58 1.02083 -0.00011 0.00005 -0.00025 -0.00020 1.02064 D59 3.11186 0.00086 0.00002 -0.00042 -0.00040 3.11146 D60 3.07606 -0.00059 -0.00015 -0.00033 -0.00049 3.07557 D61 3.05277 0.00254 0.00057 -0.00035 0.00022 3.05299 D62 -1.02600 0.00042 0.00073 -0.00014 0.00059 -1.02541 D63 1.06503 0.00139 0.00070 -0.00031 0.00039 1.06542 D64 1.02922 -0.00007 0.00053 -0.00022 0.00030 1.02953 D65 1.50152 0.00048 0.00085 0.00037 0.00123 1.50275 D66 -0.62062 0.00159 -0.00013 0.00037 0.00025 -0.62038 D67 -2.68422 0.00081 0.00002 0.00054 0.00057 -2.68364 D68 -0.97808 -0.00006 -0.00013 -0.00026 -0.00038 -0.97847 D69 -2.98744 0.00033 0.00012 -0.00016 -0.00004 -2.98748 D70 1.04635 -0.00004 -0.00014 -0.00033 -0.00047 1.04588 D71 -0.96300 0.00036 0.00011 -0.00023 -0.00012 -0.96313 D72 -3.11474 0.00002 -0.00003 -0.00028 -0.00031 -3.11505 D73 1.15909 0.00041 0.00022 -0.00018 0.00004 1.15913 D74 0.10806 0.00054 -0.00027 -0.00051 -0.00079 0.10727 D75 -1.81522 0.00024 -0.00045 -0.00073 -0.00117 -1.81639 D76 2.43521 0.00024 -0.00051 -0.00047 -0.00098 2.43423 D77 -2.07018 -0.00089 0.00061 -0.00021 0.00040 -2.06978 D78 -0.00550 -0.00064 0.00049 -0.00019 0.00030 -0.00520 D79 2.10117 -0.00277 0.00064 0.00001 0.00065 2.10182 D80 1.08632 0.00029 0.00032 -0.00021 0.00011 1.08644 D81 -3.13217 0.00053 0.00020 -0.00019 0.00001 -3.13216 D82 -1.02551 -0.00159 0.00034 0.00001 0.00036 -1.02514 D83 0.01640 0.00001 -0.00110 -0.00022 -0.00131 0.01509 D84 -3.13722 -0.00094 -0.00086 -0.00022 -0.00108 -3.13830 D85 -0.00216 -0.00001 0.00016 0.00055 0.00071 -0.00145 D86 2.09014 0.00011 -0.00047 0.00040 -0.00006 2.09008 D87 -2.10731 -0.00399 0.00000 0.00049 0.00050 -2.10681 D88 -2.09879 0.00085 0.00087 0.00064 0.00151 -2.09729 D89 -0.00649 0.00098 0.00024 0.00049 0.00073 -0.00576 D90 2.07924 -0.00312 0.00071 0.00058 0.00130 2.08054 D91 2.10577 0.00388 0.00022 0.00046 0.00068 2.10645 D92 -2.08512 0.00400 -0.00041 0.00032 -0.00009 -2.08521 D93 0.00061 -0.00010 0.00006 0.00041 0.00047 0.00109 D94 2.71571 0.00156 -0.00038 -0.00004 -0.00042 2.71529 D95 -1.54753 -0.00036 0.00000 0.00003 0.00002 -1.54751 D96 0.44447 0.00079 0.00006 0.00033 0.00040 0.44487 D97 2.07621 -0.00064 -0.00118 -0.00075 -0.00192 2.07429 D98 -1.08021 -0.00029 -0.00141 -0.00032 -0.00172 -1.08193 D99 -1.61499 0.00037 0.00033 0.00042 0.00075 -1.61424 D100 0.01675 -0.00105 -0.00091 -0.00066 -0.00157 0.01518 D101 -3.13967 -0.00071 -0.00115 -0.00023 -0.00138 -3.14104 D102 2.55441 0.00275 -0.00024 0.00019 -0.00005 2.55437 D103 -2.09703 0.00133 -0.00148 -0.00088 -0.00236 -2.09939 D104 1.02974 0.00167 -0.00172 -0.00045 -0.00217 1.02757 D105 1.54374 0.00023 0.00006 0.00010 0.00016 1.54390 D106 -2.71291 -0.00275 0.00050 0.00019 0.00069 -2.71221 D107 1.42534 0.00045 0.00140 0.00022 0.00162 1.42696 D108 -0.02092 0.00067 0.00126 0.00056 0.00183 -0.01910 D109 3.13262 0.00040 0.00145 0.00021 0.00167 3.13429 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003362 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-6.744887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804553 0.570625 1.260591 2 6 0 0.529413 0.738824 1.257472 3 6 0 1.231668 0.138157 0.078403 4 6 0 0.617295 0.712893 -1.198246 5 6 0 -0.896001 0.520821 -1.195077 6 6 0 -1.341600 -0.184153 0.084931 7 1 0 2.337828 0.280744 0.102224 8 1 0 1.108797 1.266194 2.020678 9 1 0 -1.492613 0.937658 2.027671 10 1 0 0.868408 1.802116 -1.265559 11 1 0 1.071748 0.206903 -2.089509 12 1 0 -1.411411 1.512649 -1.264172 13 1 0 -1.213349 -0.085830 -2.082983 14 1 0 -2.446004 -0.331776 0.115055 15 6 0 1.371500 -2.134051 -1.115769 16 6 0 0.902999 -1.417545 0.126092 17 6 0 -0.620573 -1.618236 0.128964 18 6 0 -0.895562 -2.424466 -1.114323 19 1 0 1.391612 -1.858431 1.029365 20 1 0 -0.979290 -2.168489 1.032131 21 8 0 0.293075 -2.711683 -1.795457 22 8 0 2.469505 -2.312163 -1.616670 23 8 0 -1.913971 -2.870264 -1.616747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344532 0.000000 3 C 2.393908 1.498054 0.000000 4 C 2.843900 2.457426 1.528924 0.000000 5 C 2.457875 2.845053 2.509015 1.525440 0.000000 6 C 1.496759 2.393204 2.593382 2.507689 1.527733 7 H 3.361607 2.194264 1.115566 2.199593 3.492603 8 H 2.173121 1.093750 2.249445 3.302906 3.862108 9 H 1.093869 2.172862 3.443915 3.861187 3.303907 10 H 3.270596 2.758838 2.169550 1.119819 2.181702 11 H 3.856938 3.432105 2.174888 1.121117 2.184168 12 H 2.762266 3.274796 3.267660 2.181651 1.119886 13 H 3.431841 3.856930 3.271065 2.184485 1.121210 14 H 2.195665 3.362203 3.707755 3.492834 2.201335 15 C 4.206848 3.820313 2.570706 2.946306 3.492305 16 C 2.855809 2.463638 1.590757 2.524731 2.956205 17 C 2.470940 2.855123 2.553090 2.954313 2.530713 18 C 3.823489 4.202661 3.537617 3.484078 2.946393 19 H 3.282822 2.746116 2.217267 3.489058 3.980221 20 H 2.754175 3.283205 3.334449 3.978194 3.492819 21 O 4.617117 4.613267 3.537499 3.491347 3.496204 22 O 5.225759 4.618785 3.226388 3.571656 4.419296 23 O 4.620563 5.220802 4.671100 4.406979 3.565603 6 7 8 9 10 6 C 0.000000 7 H 3.708721 0.000000 8 H 3.443119 2.482357 0.000000 9 H 2.248444 4.337182 2.622082 0.000000 10 H 3.263927 2.518848 3.338316 4.143315 0.000000 11 H 3.271904 2.532213 4.244656 4.905213 1.806916 12 H 2.168892 4.176292 4.147581 3.342669 2.298122 13 H 2.173929 4.185733 4.905137 4.245349 2.926813 14 H 1.114634 4.822903 4.338377 2.485662 4.176711 15 C 3.550309 2.872026 4.633356 5.245927 3.971013 16 C 2.561479 2.223396 3.291545 3.860303 3.507721 17 C 1.605743 3.515534 3.858658 3.301232 3.982532 18 C 2.579953 4.387819 5.240864 4.640309 4.582407 19 H 3.341498 2.516145 3.290284 4.139261 4.352013 20 H 2.228463 4.226907 4.139370 3.301932 4.945611 21 O 3.549145 4.091067 5.572415 5.578770 4.581068 22 O 4.684911 3.113697 5.280765 6.288158 4.428779 23 O 3.230868 5.564307 6.283174 5.287683 5.449413 11 12 13 14 15 11 H 0.000000 12 H 2.924420 0.000000 13 H 2.303780 1.806880 0.000000 14 H 4.186269 2.524788 2.532053 0.000000 15 C 2.553054 4.589667 3.436882 4.397324 0.000000 16 C 2.752488 3.984390 3.336526 3.520630 1.508341 17 C 3.334172 3.516916 2.755424 2.233242 2.404950 18 C 3.427156 3.973592 2.551178 2.880033 2.285588 19 H 3.754369 4.947872 4.428843 4.230123 2.162862 20 H 4.426498 4.360105 3.754489 2.523053 3.184474 21 O 3.034954 4.586123 3.040903 4.100801 1.399513 22 O 2.919417 5.460307 4.328675 5.575216 1.219935 23 O 4.313581 4.425698 2.908835 3.118673 3.404014 16 17 18 19 20 16 C 0.000000 17 C 1.536736 0.000000 18 C 2.405688 1.507112 0.000000 19 H 1.117598 2.217500 3.185429 0.000000 20 H 2.219873 1.116766 2.163284 2.391092 0.000000 21 O 2.395653 2.394531 1.399748 3.148721 3.147893 22 O 2.508287 3.616263 3.404209 2.892962 4.350975 23 O 3.617071 2.507581 1.219969 4.353458 2.895285 21 22 23 21 O 0.000000 22 O 2.220007 0.000000 23 O 2.219941 4.418862 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 2.353665 -0.661838 -0.659101 2 6 0 2.345275 0.682664 -0.656201 3 6 0 1.139047 1.298098 -0.015559 4 6 0 1.017506 0.759569 1.410211 5 6 0 1.025766 -0.765844 1.406575 6 6 0 1.157313 -1.295215 -0.020460 7 1 0 1.148650 2.413472 -0.033955 8 1 0 3.127732 1.327479 -1.066402 9 1 0 3.144130 -1.294544 -1.073105 10 1 0 1.871222 1.149142 2.021272 11 1 0 0.070471 1.142322 1.872301 12 1 0 1.881790 -1.148954 2.018616 13 1 0 0.081588 -1.161416 1.863918 14 1 0 1.171749 -2.409347 -0.050636 15 6 0 -1.420109 1.139779 -0.200438 16 6 0 -0.109198 0.771283 -0.849140 17 6 0 -0.107208 -0.765435 -0.856361 18 6 0 -1.411727 -1.145790 -0.204482 19 1 0 -0.058032 1.201357 -1.879404 20 1 0 -0.053944 -1.189716 -1.888018 21 8 0 -2.145299 -0.006152 0.145364 22 8 0 -1.956599 2.204151 0.059430 23 8 0 -1.939020 -2.214675 0.055850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898569 0.8977495 0.6724009 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 474.5582256283 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) = -0.155864239653 A.U. after 10 cycles Convg = 0.5711D-08 -V/T = 0.9967 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 -0.000078310 -0.000104677 -0.000028566 2 6 0.000052465 0.000009762 -0.000126622 3 6 -0.005903317 -0.027946004 0.000985880 4 6 -0.000062493 0.000027240 -0.000040396 5 6 0.000024266 0.000005088 0.000015743 6 6 0.015640389 -0.031074811 0.000959915 7 1 -0.000002911 -0.000012798 -0.000003926 8 1 -0.000000325 -0.000013772 0.000026203 9 1 0.000009440 0.000010491 0.000003910 10 1 -0.000002341 -0.000014483 0.000003752 11 1 -0.000005401 -0.000005118 -0.000001851 12 1 -0.000002500 -0.000010437 -0.000004371 13 1 0.000036772 0.000024826 -0.000003515 14 1 0.000002792 -0.000021310 0.000006202 15 6 -0.000010517 -0.000009458 -0.000006923 16 6 0.005914701 0.028038378 -0.000816326 17 6 -0.015628546 0.031052722 -0.000951661 18 6 -0.000031465 -0.000041675 0.000044418 19 1 0.000024730 -0.000101066 -0.000047302 20 1 0.000006334 0.000152280 -0.000028181 21 8 0.000018858 0.000035931 0.000007605 22 8 -0.000003471 0.000008215 0.000001559 23 8 0.000000849 -0.000009324 0.000004453 ------------------------------------------------------------------- Cartesian Forces: Max 0.031074811 RMS 0.007670108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017742100 RMS 0.002355094 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.11D-06 DEPred=-6.74D-07 R= 1.65D+00 SS= 1.41D+00 RLast= 1.02D-02 DXNew= 5.0454D+00 3.0599D-02 Trust test= 1.65D+00 RLast= 1.02D-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 --- 0.00221 0.00856 0.00966 0.01106 0.01806 Eigenvalues --- 0.02160 0.02258 0.02820 0.02980 0.03232 Eigenvalues --- 0.03419 0.03778 0.04012 0.04458 0.04554 Eigenvalues --- 0.04732 0.04822 0.05085 0.05448 0.05916 Eigenvalues --- 0.06228 0.06859 0.07076 0.07661 0.07796 Eigenvalues --- 0.08016 0.08408 0.09075 0.09558 0.10454 Eigenvalues --- 0.10928 0.12514 0.12710 0.13189 0.16268 Eigenvalues --- 0.17746 0.19192 0.25054 0.25499 0.25876 Eigenvalues --- 0.26626 0.27083 0.28225 0.30205 0.31154 Eigenvalues --- 0.31256 0.31680 0.32113 0.33665 0.33705 Eigenvalues --- 0.33723 0.33829 0.34837 0.37832 0.38285 Eigenvalues --- 0.43255 0.45632 0.53988 0.65232 0.99734 Eigenvalues --- 1.159811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.51685284D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30455 -0.18347 -0.26648 0.21527 -0.06986 Iteration 1 RMS(Cart)= 0.00042755 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54080 -0.00167 0.00005 0.00004 0.00009 2.54089 R2 2.82846 0.00153 -0.00010 -0.00003 -0.00013 2.82833 R3 2.06711 0.00000 0.00002 -0.00001 0.00001 2.06712 R4 5.20464 -0.00388 -0.00050 -0.00031 -0.00081 5.20383 R5 2.83091 0.00122 -0.00009 -0.00011 -0.00021 2.83070 R6 2.06689 0.00001 0.00001 0.00002 0.00003 2.06692 R7 5.18941 -0.00387 -0.00021 0.00055 0.00034 5.18974 R8 2.88925 -0.00014 0.00005 0.00006 0.00011 2.88936 R9 2.10811 0.00000 -0.00002 0.00000 -0.00003 2.10809 R10 3.00609 -0.01718 0.00000 0.00000 0.00000 3.00610 R11 4.19003 -0.00656 0.00004 -0.00001 0.00004 4.19007 R12 2.88266 -0.00173 -0.00008 -0.00003 -0.00011 2.88255 R13 2.11615 -0.00001 -0.00001 -0.00003 -0.00004 2.11611 R14 2.11860 0.00000 0.00004 -0.00003 0.00001 2.11862 R15 2.88700 0.00161 -0.00007 -0.00002 -0.00009 2.88691 R16 2.11628 -0.00001 0.00009 -0.00006 0.00003 2.11631 R17 2.11878 -0.00151 0.00004 -0.00003 0.00001 2.11879 R18 2.10635 0.00000 0.00001 0.00000 0.00000 2.10636 R19 3.03441 -0.01774 0.00000 0.00000 0.00000 3.03441 R20 4.21118 -0.00721 -0.00030 -0.00003 -0.00032 4.21086 R21 4.82103 -0.00544 -0.00038 -0.00014 -0.00052 4.82050 R22 2.85035 0.00006 0.00005 -0.00004 0.00001 2.85036 R23 2.64470 0.00037 0.00000 -0.00003 -0.00003 2.64467 R24 2.30534 0.00000 0.00001 -0.00001 -0.00001 2.30534 R25 2.90401 0.00306 -0.00009 0.00003 -0.00006 2.90395 R26 2.11195 0.00546 -0.00003 -0.00007 -0.00010 2.11186 R27 2.84803 0.00138 -0.00002 -0.00004 -0.00006 2.84797 R28 2.11038 0.00560 -0.00014 -0.00004 -0.00018 2.11020 R29 2.64514 0.00019 0.00001 0.00004 0.00005 2.64519 R30 2.30541 0.00000 -0.00002 0.00004 0.00002 2.30543 A1 2.00121 -0.00065 0.00004 -0.00003 0.00001 2.00122 A2 2.19410 -0.00031 -0.00022 0.00000 -0.00022 2.19388 A3 1.75907 0.00112 -0.00002 -0.00016 -0.00018 1.75889 A4 2.08785 0.00096 0.00018 0.00003 0.00021 2.08806 A5 1.93046 -0.00054 0.00023 0.00010 0.00032 1.93079 A6 2.00067 -0.00104 0.00002 0.00005 0.00007 2.00075 A7 2.19476 -0.00014 -0.00012 -0.00007 -0.00018 2.19458 A8 1.76540 0.00045 0.00008 0.00015 0.00023 1.76563 A9 2.08773 0.00119 0.00009 0.00002 0.00011 2.08784 A10 1.92589 -0.00023 -0.00011 -0.00002 -0.00012 1.92576 A11 1.89452 -0.00069 0.00000 -0.00012 -0.00012 1.89440 A12 1.97879 -0.00050 0.00010 0.00008 0.00018 1.97897 A13 1.84593 0.00080 -0.00015 0.00010 -0.00005 1.84588 A14 1.94790 -0.00049 0.00014 -0.00003 0.00010 1.94800 A15 1.88560 0.00073 0.00000 -0.00001 -0.00001 1.88559 A16 2.38271 0.00237 -0.00002 -0.00004 -0.00007 2.38264 A17 1.90628 0.00027 -0.00010 -0.00002 -0.00012 1.90617 A18 1.60521 -0.00119 -0.00013 -0.00010 -0.00022 1.60499 A19 1.92791 0.00033 0.00000 0.00001 0.00001 1.92792 A20 1.90257 -0.00080 0.00002 -0.00005 -0.00003 1.90255 A21 1.90844 0.00060 0.00000 -0.00002 -0.00002 1.90842 A22 1.92310 0.00049 0.00005 0.00002 0.00007 1.92316 A23 1.92512 -0.00069 0.00000 -0.00003 -0.00003 1.92509 A24 1.87581 0.00006 -0.00007 0.00007 0.00000 1.87581 A25 1.92751 -0.00168 0.00008 0.00000 0.00008 1.92759 A26 1.92296 0.00094 0.00002 0.00005 0.00007 1.92303 A27 1.92545 0.00008 0.00000 -0.00012 -0.00012 1.92533 A28 1.90301 0.00069 -0.00001 -0.00001 -0.00002 1.90300 A29 1.90845 0.00139 0.00034 -0.00005 0.00028 1.90873 A30 1.87557 -0.00140 -0.00044 0.00014 -0.00030 1.87526 A31 1.89732 -0.00087 0.00014 -0.00005 0.00009 1.89741 A32 1.98348 -0.00065 0.00005 0.00003 0.00008 1.98357 A33 1.84181 0.00074 -0.00011 -0.00002 -0.00013 1.84169 A34 1.95277 -0.00091 0.00012 0.00006 0.00018 1.95295 A35 1.87982 0.00145 -0.00013 0.00008 -0.00006 1.87976 A36 2.37403 0.00320 -0.00011 0.00008 -0.00003 2.37399 A37 1.90274 0.00047 -0.00010 -0.00010 -0.00020 1.90255 A38 1.60247 -0.00138 -0.00015 0.00000 -0.00016 1.60232 A39 1.73154 -0.00289 -0.00017 0.00018 0.00001 1.73155 A40 1.93540 0.00018 -0.00002 -0.00001 -0.00002 1.93537 A41 2.32811 -0.00009 0.00001 -0.00002 -0.00001 2.32810 A42 2.01960 -0.00010 0.00001 0.00003 0.00003 2.01963 A43 1.95595 -0.00095 -0.00025 0.00004 -0.00021 1.95574 A44 1.90987 0.00063 0.00010 -0.00001 0.00009 1.90996 A45 1.82084 -0.00005 0.00001 -0.00001 -0.00001 1.82083 A46 1.92010 -0.00215 0.00017 -0.00011 0.00006 1.92015 A47 1.96105 -0.00084 -0.00007 0.00006 -0.00001 1.96104 A48 1.90551 0.00063 -0.00002 0.00001 -0.00001 1.90550 A49 1.95326 0.00020 -0.00015 -0.00010 -0.00025 1.95301 A50 1.82267 -0.00073 0.00002 0.00004 0.00006 1.82273 A51 1.96526 -0.00040 0.00025 -0.00003 0.00022 1.96548 A52 1.92301 -0.00285 0.00005 0.00007 0.00012 1.92312 A53 1.41575 0.00025 0.00018 -0.00003 0.00015 1.41589 A54 1.68013 -0.00137 -0.00062 -0.00057 -0.00119 1.67894 A55 1.64549 0.00057 0.00019 0.00040 0.00059 1.64607 A56 1.93505 0.00009 0.00000 -0.00006 -0.00006 1.93500 A57 2.32889 -0.00020 0.00003 0.00000 0.00004 2.32892 A58 2.01916 0.00011 -0.00003 0.00006 0.00002 2.01919 A59 1.11158 -0.00370 -0.00007 -0.00020 -0.00027 1.11132 A60 1.11150 -0.00385 0.00009 0.00010 0.00019 1.11169 A61 1.91063 0.00052 -0.00001 0.00004 0.00004 1.91067 D1 -0.00117 -0.00007 0.00022 0.00014 0.00036 -0.00081 D2 3.13388 0.00090 0.00027 0.00019 0.00045 3.13433 D3 -0.96158 0.00092 0.00011 0.00026 0.00037 -0.96121 D4 -3.13607 -0.00091 0.00039 0.00015 0.00054 -3.13553 D5 -0.00103 0.00005 0.00044 0.00019 0.00063 -0.00039 D6 2.18670 0.00008 0.00028 0.00027 0.00055 2.18725 D7 0.95973 -0.00104 0.00025 0.00017 0.00042 0.96015 D8 -2.18841 -0.00008 0.00030 0.00021 0.00051 -2.18790 D9 -0.00068 -0.00005 0.00014 0.00029 0.00043 -0.00025 D10 -0.97522 -0.00236 0.00006 -0.00013 -0.00007 -0.97528 D11 3.12104 -0.00003 -0.00024 -0.00020 -0.00043 3.12060 D12 1.03714 -0.00073 -0.00008 -0.00008 -0.00015 1.03699 D13 2.16013 -0.00157 -0.00010 -0.00014 -0.00024 2.15989 D14 -0.02680 0.00076 -0.00040 -0.00020 -0.00060 -0.02741 D15 -2.11070 0.00006 -0.00024 -0.00009 -0.00032 -2.11102 D16 -1.22406 -0.00100 0.00006 -0.00021 -0.00015 -1.22422 D17 2.70380 -0.00107 0.00020 -0.00016 0.00004 2.70384 D18 0.97686 0.00185 -0.00020 -0.00003 -0.00023 0.97663 D19 -3.13125 0.00034 0.00004 -0.00010 -0.00006 -3.13131 D20 -1.04295 0.00092 -0.00012 -0.00001 -0.00013 -1.04309 D21 -2.15862 0.00095 -0.00024 -0.00007 -0.00032 -2.15893 D22 0.01646 -0.00055 0.00000 -0.00015 -0.00014 0.01631 D23 2.10475 0.00003 -0.00016 -0.00005 -0.00022 2.10453 D24 1.22654 0.00131 -0.00012 -0.00025 -0.00037 1.22617 D25 -2.69890 0.00131 -0.00028 -0.00023 -0.00051 -2.69941 D26 -0.93509 -0.00162 -0.00025 -0.00018 -0.00043 -0.93552 D27 1.18031 -0.00132 -0.00018 -0.00018 -0.00036 1.17995 D28 -3.05680 -0.00136 -0.00026 -0.00013 -0.00039 -3.05719 D29 -3.12833 -0.00014 -0.00047 -0.00017 -0.00065 -3.12898 D30 -1.01294 0.00016 -0.00040 -0.00017 -0.00057 -1.01351 D31 1.03314 0.00012 -0.00048 -0.00012 -0.00060 1.03254 D32 1.05886 -0.00066 -0.00043 -0.00012 -0.00056 1.05830 D33 -3.10893 -0.00036 -0.00036 -0.00012 -0.00048 -3.10941 D34 -1.06285 -0.00040 -0.00044 -0.00008 -0.00051 -1.06337 D35 1.09316 0.00025 -0.00042 0.00009 -0.00033 1.09282 D36 -3.07464 0.00055 -0.00035 0.00009 -0.00026 -3.07490 D37 -1.02856 0.00051 -0.00042 0.00013 -0.00029 -1.02885 D38 2.99273 0.00007 -0.00018 -0.00031 -0.00049 2.99225 D39 0.98174 0.00030 -0.00010 -0.00030 -0.00041 0.98134 D40 0.96685 0.00012 -0.00010 -0.00022 -0.00031 0.96653 D41 -1.04414 0.00035 -0.00002 -0.00021 -0.00023 -1.04438 D42 -1.15509 0.00010 -0.00020 -0.00016 -0.00036 -1.15546 D43 3.11710 0.00033 -0.00013 -0.00016 -0.00028 3.11682 D44 0.00302 -0.00076 0.00054 0.00021 0.00075 0.00377 D45 2.10638 -0.00037 0.00059 0.00023 0.00083 2.10721 D46 -2.10878 -0.00146 0.00006 0.00036 0.00042 -2.10835 D47 -2.10014 -0.00029 0.00048 0.00025 0.00073 -2.09941 D48 0.00322 0.00010 0.00054 0.00027 0.00081 0.00403 D49 2.07125 -0.00099 0.00001 0.00040 0.00040 2.07165 D50 2.11483 -0.00024 0.00054 0.00017 0.00071 2.11554 D51 -2.06499 0.00015 0.00060 0.00019 0.00079 -2.06420 D52 0.00304 -0.00094 0.00007 0.00032 0.00038 0.00342 D53 0.93110 0.00259 -0.00049 -0.00008 -0.00058 0.93052 D54 3.13589 0.00045 -0.00023 -0.00004 -0.00027 3.13562 D55 -1.05647 0.00142 -0.00037 -0.00008 -0.00045 -1.05692 D56 -1.09236 -0.00002 -0.00045 0.00012 -0.00033 -1.09269 D57 -1.18416 0.00203 -0.00057 -0.00014 -0.00070 -1.18486 D58 1.02064 -0.00010 -0.00031 -0.00009 -0.00040 1.02024 D59 3.11146 0.00087 -0.00044 -0.00013 -0.00057 3.11088 D60 3.07557 -0.00058 -0.00052 0.00006 -0.00046 3.07511 D61 3.05299 0.00253 -0.00022 -0.00027 -0.00049 3.05250 D62 -1.02541 0.00039 0.00004 -0.00022 -0.00019 -1.02559 D63 1.06542 0.00136 -0.00010 -0.00026 -0.00036 1.06506 D64 1.02953 -0.00008 -0.00018 -0.00007 -0.00024 1.02929 D65 1.50275 0.00047 0.00049 0.00028 0.00076 1.50351 D66 -0.62038 0.00160 0.00017 0.00039 0.00055 -0.61982 D67 -2.68364 0.00081 0.00024 0.00035 0.00059 -2.68305 D68 -0.97847 -0.00007 -0.00014 -0.00023 -0.00037 -0.97884 D69 -2.98748 0.00032 -0.00006 -0.00023 -0.00030 -2.98777 D70 1.04588 -0.00004 -0.00009 -0.00027 -0.00035 1.04553 D71 -0.96313 0.00035 -0.00001 -0.00026 -0.00028 -0.96341 D72 -3.11505 0.00001 -0.00008 -0.00020 -0.00029 -3.11534 D73 1.15913 0.00040 -0.00001 -0.00020 -0.00021 1.15891 D74 0.10727 0.00055 -0.00034 -0.00045 -0.00079 0.10648 D75 -1.81639 0.00026 -0.00044 -0.00046 -0.00089 -1.81728 D76 2.43423 0.00025 -0.00034 -0.00050 -0.00085 2.43339 D77 -2.06978 -0.00088 -0.00011 -0.00009 -0.00020 -2.06998 D78 -0.00520 -0.00064 -0.00012 -0.00009 -0.00021 -0.00540 D79 2.10182 -0.00276 -0.00011 -0.00008 -0.00019 2.10163 D80 1.08644 0.00029 -0.00032 0.00000 -0.00031 1.08612 D81 -3.13216 0.00053 -0.00032 0.00000 -0.00032 -3.13249 D82 -1.02514 -0.00159 -0.00031 0.00000 -0.00031 -1.02545 D83 0.01509 0.00001 -0.00008 -0.00012 -0.00020 0.01488 D84 -3.13830 -0.00093 0.00008 -0.00019 -0.00011 -3.13841 D85 -0.00145 -0.00001 0.00019 0.00037 0.00056 -0.00089 D86 2.09008 0.00014 0.00001 0.00028 0.00029 2.09037 D87 -2.10681 -0.00396 0.00021 0.00037 0.00059 -2.10622 D88 -2.09729 0.00082 0.00043 0.00034 0.00077 -2.09652 D89 -0.00576 0.00097 0.00025 0.00025 0.00050 -0.00526 D90 2.08054 -0.00313 0.00046 0.00034 0.00080 2.08133 D91 2.10645 0.00387 0.00026 0.00045 0.00071 2.10716 D92 -2.08521 0.00401 0.00009 0.00036 0.00044 -2.08477 D93 0.00109 -0.00009 0.00029 0.00045 0.00074 0.00183 D94 2.71529 0.00158 -0.00010 0.00006 -0.00004 2.71525 D95 -1.54751 -0.00035 -0.00003 0.00001 -0.00002 -1.54753 D96 0.44487 0.00079 0.00019 0.00027 0.00046 0.44532 D97 2.07429 -0.00061 -0.00041 -0.00035 -0.00076 2.07353 D98 -1.08193 -0.00029 -0.00023 -0.00026 -0.00049 -1.08242 D99 -1.61424 0.00036 0.00028 0.00028 0.00056 -1.61368 D100 0.01518 -0.00104 -0.00032 -0.00034 -0.00066 0.01452 D101 -3.14104 -0.00071 -0.00014 -0.00025 -0.00039 -3.14143 D102 2.55437 0.00275 -0.00005 0.00026 0.00020 2.55457 D103 -2.09939 0.00135 -0.00065 -0.00036 -0.00102 -2.10041 D104 1.02757 0.00168 -0.00047 -0.00027 -0.00075 1.02682 D105 1.54390 0.00022 -0.00001 0.00007 0.00006 1.54396 D106 -2.71221 -0.00276 0.00020 0.00015 0.00035 -2.71187 D107 1.42696 0.00042 0.00022 0.00005 0.00027 1.42723 D108 -0.01910 0.00066 0.00026 0.00029 0.00055 -0.01855 D109 3.13429 0.00040 0.00011 0.00022 0.00033 3.13462 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-2.651000D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3445 -DE/DX = -0.0017 ! ! R2 R(1,6) 1.4968 -DE/DX = 0.0015 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,20) 2.7542 -DE/DX = -0.0039 ! ! R5 R(2,3) 1.4981 -DE/DX = 0.0012 ! ! R6 R(2,8) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,19) 2.7461 -DE/DX = -0.0039 ! ! R8 R(3,4) 1.5289 -DE/DX = -0.0001 ! ! R9 R(3,7) 1.1156 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5908 -DE/DX = -0.0172 ! ! R11 R(3,19) 2.2173 -DE/DX = -0.0066 ! ! R12 R(4,5) 1.5254 -DE/DX = -0.0017 ! ! R13 R(4,10) 1.1198 -DE/DX = 0.0 ! ! R14 R(4,11) 1.1211 -DE/DX = 0.0 ! ! R15 R(5,6) 1.5277 -DE/DX = 0.0016 ! ! R16 R(5,12) 1.1199 -DE/DX = 0.0 ! ! R17 R(5,13) 1.1212 -DE/DX = -0.0015 ! ! R18 R(6,14) 1.1146 -DE/DX = 0.0 ! ! R19 R(6,17) 1.6057 -DE/DX = -0.0177 ! ! R20 R(6,20) 2.2285 -DE/DX = -0.0072 ! ! R21 R(13,18) 2.5512 -DE/DX = -0.0054 ! ! R22 R(15,16) 1.5083 -DE/DX = 0.0001 ! ! R23 R(15,21) 1.3995 -DE/DX = 0.0004 ! ! R24 R(15,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(16,17) 1.5367 -DE/DX = 0.0031 ! ! R26 R(16,19) 1.1176 -DE/DX = 0.0055 ! ! R27 R(17,18) 1.5071 -DE/DX = 0.0014 ! ! R28 R(17,20) 1.1168 -DE/DX = 0.0056 ! ! R29 R(18,21) 1.3997 -DE/DX = 0.0002 ! ! R30 R(18,23) 1.22 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.661 -DE/DX = -0.0006 ! ! A2 A(2,1,9) 125.7129 -DE/DX = -0.0003 ! ! A3 A(2,1,20) 100.7875 -DE/DX = 0.0011 ! ! A4 A(6,1,9) 119.625 -DE/DX = 0.001 ! ! A5 A(9,1,20) 110.6074 -DE/DX = -0.0005 ! ! A6 A(1,2,3) 114.6302 -DE/DX = -0.001 ! ! A7 A(1,2,8) 125.7506 -DE/DX = -0.0001 ! ! A8 A(1,2,19) 101.15 -DE/DX = 0.0005 ! ! A9 A(3,2,8) 119.6181 -DE/DX = 0.0012 ! ! A10 A(8,2,19) 110.3452 -DE/DX = -0.0002 ! ! A11 A(2,3,4) 108.5482 -DE/DX = -0.0007 ! ! A12 A(2,3,7) 113.3763 -DE/DX = -0.0005 ! ! A13 A(2,3,16) 105.7642 -DE/DX = 0.0008 ! ! A14 A(4,3,7) 111.6064 -DE/DX = -0.0005 ! ! A15 A(4,3,16) 108.0372 -DE/DX = 0.0007 ! ! A16 A(4,3,19) 136.5191 -DE/DX = 0.0024 ! ! A17 A(7,3,16) 109.222 -DE/DX = 0.0003 ! ! A18 A(7,3,19) 91.9719 -DE/DX = -0.0012 ! ! A19 A(3,4,5) 110.4609 -DE/DX = 0.0003 ! ! A20 A(3,4,10) 109.0093 -DE/DX = -0.0008 ! ! A21 A(3,4,11) 109.3453 -DE/DX = 0.0006 ! ! A22 A(5,4,10) 110.1853 -DE/DX = 0.0005 ! ! A23 A(5,4,11) 110.3011 -DE/DX = -0.0007 ! ! A24 A(10,4,11) 107.4762 -DE/DX = 0.0001 ! ! A25 A(4,5,6) 110.438 -DE/DX = -0.0017 ! ! A26 A(4,5,12) 110.1773 -DE/DX = 0.0009 ! ! A27 A(4,5,13) 110.3204 -DE/DX = 0.0001 ! ! A28 A(6,5,12) 109.0347 -DE/DX = 0.0007 ! ! A29 A(6,5,13) 109.3462 -DE/DX = 0.0014 ! ! A30 A(12,5,13) 107.462 -DE/DX = -0.0014 ! ! A31 A(1,6,5) 108.7084 -DE/DX = -0.0009 ! ! A32 A(1,6,14) 113.6452 -DE/DX = -0.0006 ! ! A33 A(1,6,17) 105.5282 -DE/DX = 0.0007 ! ! A34 A(5,6,14) 111.8856 -DE/DX = -0.0009 ! ! A35 A(5,6,17) 107.7056 -DE/DX = 0.0014 ! ! A36 A(5,6,20) 136.0217 -DE/DX = 0.0032 ! ! A37 A(14,6,17) 109.0192 -DE/DX = 0.0005 ! ! A38 A(14,6,20) 91.815 -DE/DX = -0.0014 ! ! A39 A(5,13,18) 99.2098 -DE/DX = -0.0029 ! ! A40 A(16,15,21) 110.89 -DE/DX = 0.0002 ! ! A41 A(16,15,22) 133.391 -DE/DX = -0.0001 ! ! A42 A(21,15,22) 115.7143 -DE/DX = -0.0001 ! ! A43 A(3,16,15) 112.0678 -DE/DX = -0.001 ! ! A44 A(3,16,17) 109.4276 -DE/DX = 0.0006 ! ! A45 A(15,16,17) 104.3266 -DE/DX = -0.0001 ! ! A46 A(15,16,19) 110.0136 -DE/DX = -0.0021 ! ! A47 A(17,16,19) 112.36 -DE/DX = -0.0008 ! ! A48 A(6,17,16) 109.1776 -DE/DX = 0.0006 ! ! A49 A(6,17,18) 111.9137 -DE/DX = 0.0002 ! ! A50 A(16,17,18) 104.4312 -DE/DX = -0.0007 ! ! A51 A(16,17,20) 112.6014 -DE/DX = -0.0004 ! ! A52 A(18,17,20) 110.1802 -DE/DX = -0.0028 ! ! A53 A(13,18,17) 81.1163 -DE/DX = 0.0003 ! ! A54 A(13,18,21) 96.2642 -DE/DX = -0.0014 ! ! A55 A(13,18,23) 94.2794 -DE/DX = 0.0006 ! ! A56 A(17,18,21) 110.8704 -DE/DX = 0.0001 ! ! A57 A(17,18,23) 133.4354 -DE/DX = -0.0002 ! ! A58 A(21,18,23) 115.6896 -DE/DX = 0.0001 ! ! A59 A(2,19,16) 63.6891 -DE/DX = -0.0037 ! ! A60 A(1,20,17) 63.6841 -DE/DX = -0.0039 ! ! A61 A(15,21,18) 109.4713 -DE/DX = 0.0005 ! ! D1 D(6,1,2,3) -0.0669 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) 179.5579 -DE/DX = 0.0009 ! ! D3 D(6,1,2,19) -55.0945 -DE/DX = 0.0009 ! ! D4 D(9,1,2,3) -179.6836 -DE/DX = -0.0009 ! ! D5 D(9,1,2,8) -0.0588 -DE/DX = 0.0 ! ! D6 D(9,1,2,19) 125.2888 -DE/DX = 0.0001 ! ! D7 D(20,1,2,3) 54.9885 -DE/DX = -0.001 ! ! D8 D(20,1,2,8) -125.3867 -DE/DX = -0.0001 ! ! D9 D(20,1,2,19) -0.039 -DE/DX = -0.0001 ! ! D10 D(2,1,6,5) -55.8758 -DE/DX = -0.0024 ! ! D11 D(2,1,6,14) 178.8223 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 59.4237 -DE/DX = -0.0007 ! ! D13 D(9,1,6,5) 123.7662 -DE/DX = -0.0016 ! ! D14 D(9,1,6,14) -1.5357 -DE/DX = 0.0008 ! ! D15 D(9,1,6,17) -120.9343 -DE/DX = 0.0001 ! ! D16 D(2,1,20,17) -70.1336 -DE/DX = -0.001 ! ! D17 D(9,1,20,17) 154.9162 -DE/DX = -0.0011 ! ! D18 D(1,2,3,4) 55.97 -DE/DX = 0.0018 ! ! D19 D(1,2,3,7) -179.4074 -DE/DX = 0.0003 ! ! D20 D(1,2,3,16) -59.7569 -DE/DX = 0.0009 ! ! D21 D(8,2,3,4) -123.6797 -DE/DX = 0.001 ! ! D22 D(8,2,3,7) 0.9429 -DE/DX = -0.0006 ! ! D23 D(8,2,3,16) 120.5934 -DE/DX = 0.0 ! ! D24 D(1,2,19,16) 70.2754 -DE/DX = 0.0013 ! ! D25 D(8,2,19,16) -154.6354 -DE/DX = 0.0013 ! ! D26 D(2,3,4,5) -53.5766 -DE/DX = -0.0016 ! ! D27 D(2,3,4,10) 67.6265 -DE/DX = -0.0013 ! ! D28 D(2,3,4,11) -175.1418 -DE/DX = -0.0014 ! ! D29 D(7,3,4,5) -179.2402 -DE/DX = -0.0001 ! ! D30 D(7,3,4,10) -58.0371 -DE/DX = 0.0002 ! ! D31 D(7,3,4,11) 59.1946 -DE/DX = 0.0001 ! ! D32 D(16,3,4,5) 60.6682 -DE/DX = -0.0007 ! ! D33 D(16,3,4,10) -178.1287 -DE/DX = -0.0004 ! ! D34 D(16,3,4,11) -60.897 -DE/DX = -0.0004 ! ! D35 D(19,3,4,5) 62.6332 -DE/DX = 0.0003 ! ! D36 D(19,3,4,10) -176.1636 -DE/DX = 0.0006 ! ! D37 D(19,3,4,11) -58.9319 -DE/DX = 0.0005 ! ! D38 D(2,3,16,15) 171.4711 -DE/DX = 0.0001 ! ! D39 D(2,3,16,17) 56.2498 -DE/DX = 0.0003 ! ! D40 D(4,3,16,15) 55.3963 -DE/DX = 0.0001 ! ! D41 D(4,3,16,17) -59.825 -DE/DX = 0.0003 ! ! D42 D(7,3,16,15) -66.1821 -DE/DX = 0.0001 ! ! D43 D(7,3,16,17) 178.5967 -DE/DX = 0.0003 ! ! D44 D(3,4,5,6) 0.1729 -DE/DX = -0.0008 ! ! D45 D(3,4,5,12) 120.6869 -DE/DX = -0.0004 ! ! D46 D(3,4,5,13) -120.824 -DE/DX = -0.0015 ! ! D47 D(10,4,5,6) -120.3294 -DE/DX = -0.0003 ! ! D48 D(10,4,5,12) 0.1846 -DE/DX = 0.0001 ! ! D49 D(10,4,5,13) 118.6738 -DE/DX = -0.001 ! ! D50 D(11,4,5,6) 121.1709 -DE/DX = -0.0002 ! ! D51 D(11,4,5,12) -118.3151 -DE/DX = 0.0001 ! ! D52 D(11,4,5,13) 0.1741 -DE/DX = -0.0009 ! ! D53 D(4,5,6,1) 53.3481 -DE/DX = 0.0026 ! ! D54 D(4,5,6,14) 179.6734 -DE/DX = 0.0005 ! ! D55 D(4,5,6,17) -60.5313 -DE/DX = 0.0014 ! ! D56 D(4,5,6,20) -62.5874 -DE/DX = 0.0 ! ! D57 D(12,5,6,1) -67.8472 -DE/DX = 0.002 ! ! D58 D(12,5,6,14) 58.4781 -DE/DX = -0.0001 ! ! D59 D(12,5,6,17) 178.2734 -DE/DX = 0.0009 ! ! D60 D(12,5,6,20) 176.2173 -DE/DX = -0.0006 ! ! D61 D(13,5,6,1) 174.9232 -DE/DX = 0.0025 ! ! D62 D(13,5,6,14) -58.7514 -DE/DX = 0.0004 ! ! D63 D(13,5,6,17) 61.0438 -DE/DX = 0.0014 ! ! D64 D(13,5,6,20) 58.9877 -DE/DX = -0.0001 ! ! D65 D(4,5,13,18) 86.1011 -DE/DX = 0.0005 ! ! D66 D(6,5,13,18) -35.545 -DE/DX = 0.0016 ! ! D67 D(12,5,13,18) -153.7614 -DE/DX = 0.0008 ! ! D68 D(1,6,17,16) -56.0621 -DE/DX = -0.0001 ! ! D69 D(1,6,17,18) -171.1698 -DE/DX = 0.0003 ! ! D70 D(5,6,17,16) 59.9245 -DE/DX = 0.0 ! ! D71 D(5,6,17,18) -55.1832 -DE/DX = 0.0004 ! ! D72 D(14,6,17,16) -178.4793 -DE/DX = 0.0 ! ! D73 D(14,6,17,18) 66.413 -DE/DX = 0.0004 ! ! D74 D(5,13,18,17) 6.1464 -DE/DX = 0.0005 ! ! D75 D(5,13,18,21) -104.0714 -DE/DX = 0.0003 ! ! D76 D(5,13,18,23) 139.4712 -DE/DX = 0.0002 ! ! D77 D(21,15,16,3) -118.5897 -DE/DX = -0.0009 ! ! D78 D(21,15,16,17) -0.2977 -DE/DX = -0.0006 ! ! D79 D(21,15,16,19) 120.4257 -DE/DX = -0.0028 ! ! D80 D(22,15,16,3) 62.2482 -DE/DX = 0.0003 ! ! D81 D(22,15,16,17) -179.4598 -DE/DX = 0.0005 ! ! D82 D(22,15,16,19) -58.7364 -DE/DX = -0.0016 ! ! D83 D(16,15,21,18) 0.8644 -DE/DX = 0.0 ! ! D84 D(22,15,21,18) -179.8114 -DE/DX = -0.0009 ! ! D85 D(3,16,17,6) -0.0829 -DE/DX = 0.0 ! ! D86 D(3,16,17,18) 119.7527 -DE/DX = 0.0001 ! ! D87 D(3,16,17,20) -120.7112 -DE/DX = -0.004 ! ! D88 D(15,16,17,6) -120.1656 -DE/DX = 0.0008 ! ! D89 D(15,16,17,18) -0.33 -DE/DX = 0.001 ! ! D90 D(15,16,17,20) 119.2061 -DE/DX = -0.0031 ! ! D91 D(19,16,17,6) 120.6907 -DE/DX = 0.0039 ! ! D92 D(19,16,17,18) -119.4737 -DE/DX = 0.004 ! ! D93 D(19,16,17,20) 0.0624 -DE/DX = -0.0001 ! ! D94 D(15,16,19,2) 155.5746 -DE/DX = 0.0016 ! ! D95 D(17,16,19,2) -88.666 -DE/DX = -0.0003 ! ! D96 D(6,17,18,13) 25.4889 -DE/DX = 0.0008 ! ! D97 D(6,17,18,21) 118.8483 -DE/DX = -0.0006 ! ! D98 D(6,17,18,23) -61.9901 -DE/DX = -0.0003 ! ! D99 D(16,17,18,13) -92.4894 -DE/DX = 0.0004 ! ! D100 D(16,17,18,21) 0.8699 -DE/DX = -0.001 ! ! D101 D(16,17,18,23) -179.9684 -DE/DX = -0.0007 ! ! D102 D(20,17,18,13) 146.3544 -DE/DX = 0.0028 ! ! D103 D(20,17,18,21) -120.2863 -DE/DX = 0.0014 ! ! D104 D(20,17,18,23) 58.8753 -DE/DX = 0.0017 ! ! D105 D(16,17,20,1) 88.4592 -DE/DX = 0.0002 ! ! D106 D(18,17,20,1) -155.3983 -DE/DX = -0.0028 ! ! D107 D(13,18,21,15) 81.7588 -DE/DX = 0.0004 ! ! D108 D(17,18,21,15) -1.0942 -DE/DX = 0.0007 ! ! D109 D(23,18,21,15) 179.5813 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804553 0.570625 1.260591 2 6 0 0.529413 0.738824 1.257472 3 6 0 1.231668 0.138157 0.078403 4 6 0 0.617295 0.712893 -1.198246 5 6 0 -0.896001 0.520821 -1.195077 6 6 0 -1.341600 -0.184153 0.084931 7 1 0 2.337828 0.280744 0.102224 8 1 0 1.108797 1.266194 2.020678 9 1 0 -1.492613 0.937658 2.027671 10 1 0 0.868408 1.802116 -1.265559 11 1 0 1.071748 0.206903 -2.089509 12 1 0 -1.411411 1.512649 -1.264172 13 1 0 -1.213349 -0.085830 -2.082983 14 1 0 -2.446004 -0.331776 0.115055 15 6 0 1.371500 -2.134051 -1.115769 16 6 0 0.902999 -1.417545 0.126092 17 6 0 -0.620573 -1.618236 0.128964 18 6 0 -0.895562 -2.424466 -1.114323 19 1 0 1.391612 -1.858431 1.029365 20 1 0 -0.979290 -2.168489 1.032131 21 8 0 0.293075 -2.711683 -1.795457 22 8 0 2.469505 -2.312163 -1.616670 23 8 0 -1.913971 -2.870264 -1.616747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344532 0.000000 3 C 2.393908 1.498054 0.000000 4 C 2.843900 2.457426 1.528924 0.000000 5 C 2.457875 2.845053 2.509015 1.525440 0.000000 6 C 1.496759 2.393204 2.593382 2.507689 1.527733 7 H 3.361607 2.194264 1.115566 2.199593 3.492603 8 H 2.173121 1.093750 2.249445 3.302906 3.862108 9 H 1.093869 2.172862 3.443915 3.861187 3.303907 10 H 3.270596 2.758838 2.169550 1.119819 2.181702 11 H 3.856938 3.432105 2.174888 1.121117 2.184168 12 H 2.762266 3.274796 3.267660 2.181651 1.119886 13 H 3.431841 3.856930 3.271065 2.184485 1.121210 14 H 2.195665 3.362203 3.707755 3.492834 2.201335 15 C 4.206848 3.820313 2.570706 2.946306 3.492305 16 C 2.855809 2.463638 1.590757 2.524731 2.956205 17 C 2.470940 2.855123 2.553090 2.954313 2.530713 18 C 3.823489 4.202661 3.537617 3.484078 2.946393 19 H 3.282822 2.746116 2.217267 3.489058 3.980221 20 H 2.754175 3.283205 3.334449 3.978194 3.492819 21 O 4.617117 4.613267 3.537499 3.491347 3.496204 22 O 5.225759 4.618785 3.226388 3.571656 4.419296 23 O 4.620563 5.220802 4.671100 4.406979 3.565603 6 7 8 9 10 6 C 0.000000 7 H 3.708721 0.000000 8 H 3.443119 2.482357 0.000000 9 H 2.248444 4.337182 2.622082 0.000000 10 H 3.263927 2.518848 3.338316 4.143315 0.000000 11 H 3.271904 2.532213 4.244656 4.905213 1.806916 12 H 2.168892 4.176292 4.147581 3.342669 2.298122 13 H 2.173929 4.185733 4.905137 4.245349 2.926813 14 H 1.114634 4.822903 4.338377 2.485662 4.176711 15 C 3.550309 2.872026 4.633356 5.245927 3.971013 16 C 2.561479 2.223396 3.291545 3.860303 3.507721 17 C 1.605743 3.515534 3.858658 3.301232 3.982532 18 C 2.579953 4.387819 5.240864 4.640309 4.582407 19 H 3.341498 2.516145 3.290284 4.139261 4.352013 20 H 2.228463 4.226907 4.139370 3.301932 4.945611 21 O 3.549145 4.091067 5.572415 5.578770 4.581068 22 O 4.684911 3.113697 5.280765 6.288158 4.428779 23 O 3.230868 5.564307 6.283174 5.287683 5.449413 11 12 13 14 15 11 H 0.000000 12 H 2.924420 0.000000 13 H 2.303780 1.806880 0.000000 14 H 4.186269 2.524788 2.532053 0.000000 15 C 2.553054 4.589667 3.436882 4.397324 0.000000 16 C 2.752488 3.984390 3.336526 3.520630 1.508341 17 C 3.334172 3.516916 2.755424 2.233242 2.404950 18 C 3.427156 3.973592 2.551178 2.880033 2.285588 19 H 3.754369 4.947872 4.428843 4.230123 2.162862 20 H 4.426498 4.360105 3.754489 2.523053 3.184474 21 O 3.034954 4.586123 3.040903 4.100801 1.399513 22 O 2.919417 5.460307 4.328675 5.575216 1.219935 23 O 4.313581 4.425698 2.908835 3.118673 3.404014 16 17 18 19 20 16 C 0.000000 17 C 1.536736 0.000000 18 C 2.405688 1.507112 0.000000 19 H 1.117598 2.217500 3.185429 0.000000 20 H 2.219873 1.116766 2.163284 2.391092 0.000000 21 O 2.395653 2.394531 1.399748 3.148721 3.147893 22 O 2.508287 3.616263 3.404209 2.892962 4.350975 23 O 3.617071 2.507581 1.219969 4.353458 2.895285 21 22 23 21 O 0.000000 22 O 2.220007 0.000000 23 O 2.219941 4.418862 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 2.353665 -0.661838 -0.659101 2 6 0 2.345275 0.682664 -0.656201 3 6 0 1.139047 1.298098 -0.015559 4 6 0 1.017506 0.759569 1.410211 5 6 0 1.025766 -0.765844 1.406575 6 6 0 1.157313 -1.295215 -0.020460 7 1 0 1.148650 2.413472 -0.033955 8 1 0 3.127732 1.327479 -1.066402 9 1 0 3.144130 -1.294544 -1.073105 10 1 0 1.871222 1.149142 2.021272 11 1 0 0.070471 1.142322 1.872301 12 1 0 1.881790 -1.148954 2.018616 13 1 0 0.081588 -1.161416 1.863918 14 1 0 1.171749 -2.409347 -0.050636 15 6 0 -1.420109 1.139779 -0.200438 16 6 0 -0.109198 0.771283 -0.849140 17 6 0 -0.107208 -0.765435 -0.856361 18 6 0 -1.411727 -1.145790 -0.204482 19 1 0 -0.058032 1.201357 -1.879404 20 1 0 -0.053944 -1.189716 -1.888018 21 8 0 -2.145299 -0.006152 0.145364 22 8 0 -1.956599 2.204151 0.059430 23 8 0 -1.939020 -2.214675 0.055850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898569 0.8977495 0.6724009 ********************************************************************** 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 -- -1.58479 -1.47829 -1.45263 -1.37297 -1.21578 Alpha occ. eigenvalues -- -1.20047 -1.18131 -0.97532 -0.89748 -0.87042 Alpha occ. eigenvalues -- -0.84183 -0.79598 -0.68875 -0.67697 -0.66563 Alpha occ. eigenvalues -- -0.65965 -0.63073 -0.59786 -0.58541 -0.56605 Alpha occ. eigenvalues -- -0.55268 -0.54828 -0.53362 -0.51743 -0.51209 Alpha occ. eigenvalues -- -0.50465 -0.48651 -0.45936 -0.44734 -0.44373 Alpha occ. eigenvalues -- -0.43117 -0.42948 -0.41720 -0.38733 Alpha virt. eigenvalues -- 0.00477 0.02000 0.03409 0.05679 0.08126 Alpha virt. eigenvalues -- 0.08832 0.09460 0.09990 0.11365 0.11557 Alpha virt. eigenvalues -- 0.12394 0.12513 0.12825 0.13173 0.13314 Alpha virt. eigenvalues -- 0.13516 0.14499 0.14997 0.15713 0.16004 Alpha virt. eigenvalues -- 0.16068 0.16582 0.16598 0.17948 0.18848 Alpha virt. eigenvalues -- 0.19305 0.22054 0.22474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.060258 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164693 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877547 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855164 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855222 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901420 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901914 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901366 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901727 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877312 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.693992 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.144280 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.147403 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.693542 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.856465 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856043 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.251203 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255711 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255798 Mulliken atomic charges: 1 1 C -0.163396 2 C -0.162876 3 C -0.060258 4 C -0.164457 5 C -0.164693 6 C -0.058210 7 H 0.122453 8 H 0.144836 9 H 0.144778 10 H 0.098580 11 H 0.098086 12 H 0.098634 13 H 0.098273 14 H 0.122688 15 C 0.306008 16 C -0.144280 17 C -0.147403 18 C 0.306458 19 H 0.143535 20 H 0.143957 21 O -0.251203 22 O -0.255711 23 O -0.255798 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018618 2 C -0.018040 3 C 0.062195 4 C 0.032209 5 C 0.032214 6 C 0.064478 15 C 0.306008 16 C -0.000745 17 C -0.003446 18 C 0.306458 21 O -0.251203 22 O -0.255711 23 O -0.255798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0371 Y= 0.0163 Z= -1.6747 Tot= 5.3083 N-N= 4.745582256283D+02 E-N=-8.508524495324D+02 KE=-4.735736683034D+01 1\1\GINC-CX1-14-33-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\01-Nov-2012\0\ \# opt=modredundant am1 geom=connectivity\\exo freeze\\0,1\C,-0.804552 8503,0.5706253488,1.2605912494\C,0.5294129393,0.7388238384,1.257471594 5\C,1.231667722,0.1381568541,0.0784025926\C,0.6172945573,0.712893464,- 1.1982456937\C,-0.8960013374,0.52082077,-1.1950769442\C,-1.3415995807, -0.1841532204,0.0849311718\H,2.3378276022,0.2807443189,0.1022244225\H, 1.1087966182,1.2661944833,2.0206783261\H,-1.4926126677,0.937658081,2.0 276705618\H,0.8684076042,1.8021157901,-1.2655585653\H,1.0717477103,0.2 069031517,-2.089508671\H,-1.4114108947,1.5126494332,-1.264171978\H,-1. 2133493942,-0.0858298838,-2.0829826063\H,-2.446004064,-0.3317759497,0. 1150546315\C,1.3715004228,-2.1340508124,-1.1157691149\C,0.9029988828,- 1.4175451827,0.126091543\C,-0.6205733366,-1.6182360365,0.1289640584\C, -0.8955615107,-2.424465783,-1.1143225278\H,1.3916123931,-1.8584309634, 1.0293648132\H,-0.9792902072,-2.1684894757,1.0321309732\O,0.2930746848 ,-2.711683107,-1.7954574418\O,2.4695053929,-2.3121629044,-1.6166702777 \O,-1.9139712465,-2.8702640543,-1.6167474271\\Version=EM64L-G09RevC.01 \State=1-A\HF=-0.1558642\RMSD=5.711e-09\RMSF=7.670e-03\Dipole=-0.17069 05,1.3245163,1.6056331\PG=C01 [X(C10H10O3)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 2 minutes 50.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 21:18:45 2012.