Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42514/Gau-32274.inp -scrdir=/home/scan-user-1/run/42514/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 32275. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 25-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5380816.cx1/rwf --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33183 -1.34606 0.06287 C -1.33184 1.34605 0.06285 C -2.36023 0.68535 -0.68718 C -2.36022 -0.68538 -0.68717 H -1.24749 -2.42735 -0.02109 H -1.24752 2.42734 -0.02114 H -2.99304 1.24804 -1.36938 H -2.99302 -1.24809 -1.36936 C -1.03877 -0.77856 1.44387 H -0.0989 -1.18093 1.83275 H -1.82442 -1.14603 2.11586 C -1.03878 0.77858 1.44385 H -1.82444 1.14605 2.11584 H -0.09893 1.18097 1.83273 O 2.05578 0. 0.37356 C 1.48471 1.14342 -0.19668 C 1.48471 -1.14342 -0.19668 C 0.33942 0.72311 -1.04568 O 1.90265 2.24164 0.05295 C 0.33942 -0.72311 -1.04567 O 1.90267 -2.24163 0.05295 H 0.15969 1.3093 -1.93914 H 0.15969 -1.30931 -1.93913 The following ModRedundant input section has been read: B 1 20 D B 2 18 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4341 estimate D2E/DX2 ! ! R2 R(1,5) 1.0878 estimate D2E/DX2 ! ! R3 R(1,9) 1.5215 estimate D2E/DX2 ! ! R4 R(1,20) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,23) 2.4968 estimate D2E/DX2 ! ! R6 R(2,3) 1.4341 estimate D2E/DX2 ! ! R7 R(2,6) 1.0878 estimate D2E/DX2 ! ! R8 R(2,12) 1.5215 estimate D2E/DX2 ! ! R9 R(2,18) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,22) 2.4968 estimate D2E/DX2 ! ! R11 R(3,4) 1.3707 estimate D2E/DX2 ! ! R12 R(3,7) 1.0874 estimate D2E/DX2 ! ! R13 R(3,18) 2.7236 estimate D2E/DX2 ! ! R14 R(4,8) 1.0874 estimate D2E/DX2 ! ! R15 R(4,20) 2.7236 estimate D2E/DX2 ! ! R16 R(5,20) 2.5441 estimate D2E/DX2 ! ! R17 R(6,18) 2.5441 estimate D2E/DX2 ! ! R18 R(9,10) 1.0938 estimate D2E/DX2 ! ! R19 R(9,11) 1.0972 estimate D2E/DX2 ! ! R20 R(9,12) 1.5571 estimate D2E/DX2 ! ! R21 R(10,17) 2.5745 estimate D2E/DX2 ! ! R22 R(12,13) 1.0972 estimate D2E/DX2 ! ! R23 R(12,14) 1.0938 estimate D2E/DX2 ! ! R24 R(14,16) 2.5745 estimate D2E/DX2 ! ! R25 R(15,16) 1.3995 estimate D2E/DX2 ! ! R26 R(15,17) 1.3995 estimate D2E/DX2 ! ! R27 R(16,18) 1.4863 estimate D2E/DX2 ! ! R28 R(16,19) 1.2013 estimate D2E/DX2 ! ! R29 R(17,20) 1.4863 estimate D2E/DX2 ! ! R30 R(17,21) 1.2013 estimate D2E/DX2 ! ! R31 R(18,20) 1.4462 estimate D2E/DX2 ! ! R32 R(18,22) 1.0836 estimate D2E/DX2 ! ! R33 R(20,23) 1.0836 estimate D2E/DX2 ! ! A1 A(4,1,5) 118.239 estimate D2E/DX2 ! ! A2 A(4,1,9) 116.1671 estimate D2E/DX2 ! ! A3 A(4,1,23) 90.1278 estimate D2E/DX2 ! ! A4 A(5,1,9) 115.2052 estimate D2E/DX2 ! ! A5 A(5,1,23) 84.6305 estimate D2E/DX2 ! ! A6 A(9,1,20) 102.4269 estimate D2E/DX2 ! ! A7 A(9,1,23) 127.3885 estimate D2E/DX2 ! ! A8 A(3,2,6) 118.239 estimate D2E/DX2 ! ! A9 A(3,2,12) 116.167 estimate D2E/DX2 ! ! A10 A(3,2,22) 90.1283 estimate D2E/DX2 ! ! A11 A(6,2,12) 115.2054 estimate D2E/DX2 ! ! A12 A(6,2,22) 84.6302 estimate D2E/DX2 ! ! A13 A(12,2,18) 102.4267 estimate D2E/DX2 ! ! A14 A(12,2,22) 127.3882 estimate D2E/DX2 ! ! A15 A(2,3,4) 117.4322 estimate D2E/DX2 ! ! A16 A(2,3,7) 120.4654 estimate D2E/DX2 ! ! A17 A(4,3,7) 121.1625 estimate D2E/DX2 ! ! A18 A(4,3,18) 90.7941 estimate D2E/DX2 ! ! A19 A(7,3,18) 119.1485 estimate D2E/DX2 ! ! A20 A(1,4,3) 117.4322 estimate D2E/DX2 ! ! A21 A(1,4,8) 120.4653 estimate D2E/DX2 ! ! A22 A(3,4,8) 121.1626 estimate D2E/DX2 ! ! A23 A(3,4,20) 90.794 estimate D2E/DX2 ! ! A24 A(8,4,20) 119.1483 estimate D2E/DX2 ! ! A25 A(1,9,10) 110.5476 estimate D2E/DX2 ! ! A26 A(1,9,11) 107.0408 estimate D2E/DX2 ! ! A27 A(1,9,12) 111.8986 estimate D2E/DX2 ! ! A28 A(10,9,11) 105.9214 estimate D2E/DX2 ! ! A29 A(10,9,12) 111.5837 estimate D2E/DX2 ! ! A30 A(11,9,12) 109.567 estimate D2E/DX2 ! ! A31 A(9,10,17) 104.0589 estimate D2E/DX2 ! ! A32 A(2,12,9) 111.8988 estimate D2E/DX2 ! ! A33 A(2,12,13) 107.0409 estimate D2E/DX2 ! ! A34 A(2,12,14) 110.5473 estimate D2E/DX2 ! ! A35 A(9,12,13) 109.5671 estimate D2E/DX2 ! ! A36 A(9,12,14) 111.5836 estimate D2E/DX2 ! ! A37 A(13,12,14) 105.9214 estimate D2E/DX2 ! ! A38 A(12,14,16) 104.0594 estimate D2E/DX2 ! ! A39 A(16,15,17) 109.5713 estimate D2E/DX2 ! ! A40 A(14,16,15) 86.6594 estimate D2E/DX2 ! ! A41 A(14,16,18) 88.8772 estimate D2E/DX2 ! ! A42 A(14,16,19) 92.1132 estimate D2E/DX2 ! ! A43 A(15,16,18) 108.4283 estimate D2E/DX2 ! ! A44 A(15,16,19) 121.3507 estimate D2E/DX2 ! ! A45 A(18,16,19) 130.1891 estimate D2E/DX2 ! ! A46 A(10,17,15) 86.6582 estimate D2E/DX2 ! ! A47 A(10,17,20) 88.8774 estimate D2E/DX2 ! ! A48 A(10,17,21) 92.1139 estimate D2E/DX2 ! ! A49 A(15,17,20) 108.4285 estimate D2E/DX2 ! ! A50 A(15,17,21) 121.3501 estimate D2E/DX2 ! ! A51 A(20,17,21) 130.1894 estimate D2E/DX2 ! ! A52 A(2,18,16) 103.1692 estimate D2E/DX2 ! ! A53 A(2,18,20) 107.256 estimate D2E/DX2 ! ! A54 A(3,18,6) 48.5472 estimate D2E/DX2 ! ! A55 A(3,18,16) 133.8292 estimate D2E/DX2 ! ! A56 A(3,18,20) 89.2058 estimate D2E/DX2 ! ! A57 A(3,18,22) 87.2272 estimate D2E/DX2 ! ! A58 A(6,18,16) 93.5078 estimate D2E/DX2 ! ! A59 A(6,18,20) 132.0575 estimate D2E/DX2 ! ! A60 A(6,18,22) 82.3113 estimate D2E/DX2 ! ! A61 A(16,18,20) 106.4264 estimate D2E/DX2 ! ! A62 A(16,18,22) 116.4749 estimate D2E/DX2 ! ! A63 A(20,18,22) 122.7494 estimate D2E/DX2 ! ! A64 A(1,20,17) 103.1688 estimate D2E/DX2 ! ! A65 A(1,20,18) 107.2559 estimate D2E/DX2 ! ! A66 A(4,20,5) 48.5472 estimate D2E/DX2 ! ! A67 A(4,20,17) 133.829 estimate D2E/DX2 ! ! A68 A(4,20,18) 89.2061 estimate D2E/DX2 ! ! A69 A(4,20,23) 87.2269 estimate D2E/DX2 ! ! A70 A(5,20,17) 93.5072 estimate D2E/DX2 ! ! A71 A(5,20,18) 132.0574 estimate D2E/DX2 ! ! A72 A(5,20,23) 82.3117 estimate D2E/DX2 ! ! A73 A(17,20,18) 106.4265 estimate D2E/DX2 ! ! A74 A(17,20,23) 116.4749 estimate D2E/DX2 ! ! A75 A(18,20,23) 122.7495 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -172.9548 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -3.9201 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 43.6773 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -147.288 estimate D2E/DX2 ! ! D5 D(23,1,4,3) -88.9832 estimate D2E/DX2 ! ! D6 D(23,1,4,8) 80.0515 estimate D2E/DX2 ! ! D7 D(4,1,9,10) -166.3809 estimate D2E/DX2 ! ! D8 D(4,1,9,11) 78.7025 estimate D2E/DX2 ! ! D9 D(4,1,9,12) -41.3461 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 49.1382 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -65.7783 estimate D2E/DX2 ! ! D12 D(5,1,9,12) 174.173 estimate D2E/DX2 ! ! D13 D(20,1,9,10) -59.6141 estimate D2E/DX2 ! ! D14 D(20,1,9,11) -174.5307 estimate D2E/DX2 ! ! D15 D(20,1,9,12) 65.4206 estimate D2E/DX2 ! ! D16 D(23,1,9,10) -54.1316 estimate D2E/DX2 ! ! D17 D(23,1,9,11) -169.0482 estimate D2E/DX2 ! ! D18 D(23,1,9,12) 70.9031 estimate D2E/DX2 ! ! D19 D(9,1,20,17) 50.0632 estimate D2E/DX2 ! ! D20 D(9,1,20,18) -62.0716 estimate D2E/DX2 ! ! D21 D(6,2,3,4) 172.9548 estimate D2E/DX2 ! ! D22 D(6,2,3,7) 3.92 estimate D2E/DX2 ! ! D23 D(12,2,3,4) -43.6771 estimate D2E/DX2 ! ! D24 D(12,2,3,7) 147.2881 estimate D2E/DX2 ! ! D25 D(22,2,3,4) 88.9834 estimate D2E/DX2 ! ! D26 D(22,2,3,7) -80.0515 estimate D2E/DX2 ! ! D27 D(3,2,12,9) 41.3463 estimate D2E/DX2 ! ! D28 D(3,2,12,13) -78.7026 estimate D2E/DX2 ! ! D29 D(3,2,12,14) 166.3809 estimate D2E/DX2 ! ! D30 D(6,2,12,9) -174.1727 estimate D2E/DX2 ! ! D31 D(6,2,12,13) 65.7784 estimate D2E/DX2 ! ! D32 D(6,2,12,14) -49.1381 estimate D2E/DX2 ! ! D33 D(18,2,12,9) -65.4204 estimate D2E/DX2 ! ! D34 D(18,2,12,13) 174.5307 estimate D2E/DX2 ! ! D35 D(18,2,12,14) 59.6142 estimate D2E/DX2 ! ! D36 D(22,2,12,9) -70.9032 estimate D2E/DX2 ! ! D37 D(22,2,12,13) 169.0479 estimate D2E/DX2 ! ! D38 D(22,2,12,14) 54.1314 estimate D2E/DX2 ! ! D39 D(12,2,18,16) -50.0626 estimate D2E/DX2 ! ! D40 D(12,2,18,20) 62.0724 estimate D2E/DX2 ! ! D41 D(2,3,4,1) -0.0001 estimate D2E/DX2 ! ! D42 D(2,3,4,8) -168.954 estimate D2E/DX2 ! ! D43 D(2,3,4,20) -43.6691 estimate D2E/DX2 ! ! D44 D(7,3,4,1) 168.9539 estimate D2E/DX2 ! ! D45 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D46 D(7,3,4,20) 125.2849 estimate D2E/DX2 ! ! D47 D(18,3,4,1) 43.6687 estimate D2E/DX2 ! ! D48 D(18,3,4,8) -125.2851 estimate D2E/DX2 ! ! D49 D(18,3,4,20) -0.0002 estimate D2E/DX2 ! ! D50 D(4,3,18,6) -154.9704 estimate D2E/DX2 ! ! D51 D(4,3,18,16) -112.254 estimate D2E/DX2 ! ! D52 D(4,3,18,20) 0.0005 estimate D2E/DX2 ! ! D53 D(4,3,18,22) 122.8423 estimate D2E/DX2 ! ! D54 D(7,3,18,6) 78.139 estimate D2E/DX2 ! ! D55 D(7,3,18,16) 120.8555 estimate D2E/DX2 ! ! D56 D(7,3,18,20) -126.8901 estimate D2E/DX2 ! ! D57 D(7,3,18,22) -4.0482 estimate D2E/DX2 ! ! D58 D(3,4,20,5) 154.9704 estimate D2E/DX2 ! ! D59 D(3,4,20,17) 112.2552 estimate D2E/DX2 ! ! D60 D(3,4,20,18) 0.0005 estimate D2E/DX2 ! ! D61 D(3,4,20,23) -122.8416 estimate D2E/DX2 ! ! D62 D(8,4,20,5) -78.1391 estimate D2E/DX2 ! ! D63 D(8,4,20,17) -120.8543 estimate D2E/DX2 ! ! D64 D(8,4,20,18) 126.8909 estimate D2E/DX2 ! ! D65 D(8,4,20,23) 4.0489 estimate D2E/DX2 ! ! D66 D(1,9,10,17) 41.8297 estimate D2E/DX2 ! ! D67 D(11,9,10,17) 157.4479 estimate D2E/DX2 ! ! D68 D(12,9,10,17) -83.3836 estimate D2E/DX2 ! ! D69 D(1,9,12,2) -0.0002 estimate D2E/DX2 ! ! D70 D(1,9,12,13) 118.5597 estimate D2E/DX2 ! ! D71 D(1,9,12,14) -124.4593 estimate D2E/DX2 ! ! D72 D(10,9,12,2) 124.4592 estimate D2E/DX2 ! ! D73 D(10,9,12,13) -116.9808 estimate D2E/DX2 ! ! D74 D(10,9,12,14) 0.0001 estimate D2E/DX2 ! ! D75 D(11,9,12,2) -118.5599 estimate D2E/DX2 ! ! D76 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D77 D(11,9,12,14) 116.981 estimate D2E/DX2 ! ! D78 D(9,10,17,15) 102.4689 estimate D2E/DX2 ! ! D79 D(9,10,17,20) -6.0649 estimate D2E/DX2 ! ! D80 D(9,10,17,21) -136.2423 estimate D2E/DX2 ! ! D81 D(2,12,14,16) -41.8304 estimate D2E/DX2 ! ! D82 D(9,12,14,16) 83.3828 estimate D2E/DX2 ! ! D83 D(13,12,14,16) -157.4486 estimate D2E/DX2 ! ! D84 D(12,14,16,15) -102.4676 estimate D2E/DX2 ! ! D85 D(12,14,16,18) 6.066 estimate D2E/DX2 ! ! D86 D(12,14,16,19) 136.243 estimate D2E/DX2 ! ! D87 D(17,15,16,14) 96.2023 estimate D2E/DX2 ! ! D88 D(17,15,16,18) 8.5027 estimate D2E/DX2 ! ! D89 D(17,15,16,19) -173.3571 estimate D2E/DX2 ! ! D90 D(16,15,17,10) -96.2023 estimate D2E/DX2 ! ! D91 D(16,15,17,20) -8.5028 estimate D2E/DX2 ! ! D92 D(16,15,17,21) 173.3569 estimate D2E/DX2 ! ! D93 D(14,16,18,2) 21.5406 estimate D2E/DX2 ! ! D94 D(14,16,18,3) 14.0443 estimate D2E/DX2 ! ! D95 D(14,16,18,6) 44.6678 estimate D2E/DX2 ! ! D96 D(14,16,18,20) -91.2025 estimate D2E/DX2 ! ! D97 D(14,16,18,22) 127.8209 estimate D2E/DX2 ! ! D98 D(15,16,18,2) 107.6435 estimate D2E/DX2 ! ! D99 D(15,16,18,3) 100.1473 estimate D2E/DX2 ! ! D100 D(15,16,18,6) 130.7708 estimate D2E/DX2 ! ! D101 D(15,16,18,20) -5.0995 estimate D2E/DX2 ! ! D102 D(15,16,18,22) -146.0761 estimate D2E/DX2 ! ! D103 D(19,16,18,2) -70.2773 estimate D2E/DX2 ! ! D104 D(19,16,18,3) -77.7735 estimate D2E/DX2 ! ! D105 D(19,16,18,6) -47.1501 estimate D2E/DX2 ! ! D106 D(19,16,18,20) 176.9796 estimate D2E/DX2 ! ! D107 D(19,16,18,22) 36.0031 estimate D2E/DX2 ! ! D108 D(10,17,20,1) -21.5412 estimate D2E/DX2 ! ! D109 D(10,17,20,4) -14.0456 estimate D2E/DX2 ! ! D110 D(10,17,20,5) -44.6682 estimate D2E/DX2 ! ! D111 D(10,17,20,18) 91.2016 estimate D2E/DX2 ! ! D112 D(10,17,20,23) -127.8215 estimate D2E/DX2 ! ! D113 D(15,17,20,1) -107.643 estimate D2E/DX2 ! ! D114 D(15,17,20,4) -100.1474 estimate D2E/DX2 ! ! D115 D(15,17,20,5) -130.7701 estimate D2E/DX2 ! ! D116 D(15,17,20,18) 5.0998 estimate D2E/DX2 ! ! D117 D(15,17,20,23) 146.0766 estimate D2E/DX2 ! ! D118 D(21,17,20,1) 70.2779 estimate D2E/DX2 ! ! D119 D(21,17,20,4) 77.7735 estimate D2E/DX2 ! ! D120 D(21,17,20,5) 47.1508 estimate D2E/DX2 ! ! D121 D(21,17,20,18) -176.9793 estimate D2E/DX2 ! ! D122 D(21,17,20,23) -36.0025 estimate D2E/DX2 ! ! D123 D(2,18,20,1) -0.0006 estimate D2E/DX2 ! ! D124 D(2,18,20,4) 25.9915 estimate D2E/DX2 ! ! D125 D(2,18,20,5) 0.708 estimate D2E/DX2 ! ! D126 D(2,18,20,17) -109.8949 estimate D2E/DX2 ! ! D127 D(2,18,20,23) 112.1817 estimate D2E/DX2 ! ! D128 D(3,18,20,1) -25.9923 estimate D2E/DX2 ! ! D129 D(3,18,20,4) -0.0002 estimate D2E/DX2 ! ! D130 D(3,18,20,5) -25.2837 estimate D2E/DX2 ! ! D131 D(3,18,20,17) -135.8867 estimate D2E/DX2 ! ! D132 D(3,18,20,23) 86.19 estimate D2E/DX2 ! ! D133 D(6,18,20,1) -0.7096 estimate D2E/DX2 ! ! D134 D(6,18,20,4) 25.2824 estimate D2E/DX2 ! ! D135 D(6,18,20,5) -0.0011 estimate D2E/DX2 ! ! D136 D(6,18,20,17) -110.604 estimate D2E/DX2 ! ! D137 D(6,18,20,23) 111.4727 estimate D2E/DX2 ! ! D138 D(16,18,20,1) 109.8942 estimate D2E/DX2 ! ! D139 D(16,18,20,4) 135.8863 estimate D2E/DX2 ! ! D140 D(16,18,20,5) 110.6028 estimate D2E/DX2 ! ! D141 D(16,18,20,17) -0.0001 estimate D2E/DX2 ! ! D142 D(16,18,20,23) -137.9235 estimate D2E/DX2 ! ! D143 D(22,18,20,1) -112.1827 estimate D2E/DX2 ! ! D144 D(22,18,20,4) -86.1906 estimate D2E/DX2 ! ! D145 D(22,18,20,5) -111.4742 estimate D2E/DX2 ! ! D146 D(22,18,20,17) 137.9229 estimate D2E/DX2 ! ! D147 D(22,18,20,23) -0.0004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331828 -1.346059 0.062874 2 6 0 -1.331845 1.346055 0.062851 3 6 0 -2.360229 0.685351 -0.687185 4 6 0 -2.360221 -0.685382 -0.687172 5 1 0 -1.247489 -2.427345 -0.021094 6 1 0 -1.247518 2.427340 -0.021136 7 1 0 -2.993040 1.248041 -1.369382 8 1 0 -2.993025 -1.248092 -1.369358 9 6 0 -1.038765 -0.778565 1.443868 10 1 0 -0.098905 -1.180930 1.832754 11 1 0 -1.824418 -1.146027 2.115855 12 6 0 -1.038778 0.778583 1.443855 13 1 0 -1.824436 1.146045 2.115836 14 1 0 -0.098927 1.180967 1.832731 15 8 0 2.055776 0.000000 0.373562 16 6 0 1.484709 1.143422 -0.196677 17 6 0 1.484715 -1.143418 -0.196678 18 6 0 0.339417 0.723109 -1.045675 19 8 0 1.902653 2.241641 0.052952 20 6 0 0.339421 -0.723114 -1.045673 21 8 0 1.902670 -2.241626 0.052953 22 1 0 0.159688 1.309301 -1.939142 23 1 0 0.159689 -1.309312 -1.939134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692114 0.000000 3 C 2.397253 1.434105 0.000000 4 C 1.434104 2.397254 1.370733 0.000000 5 H 1.087816 3.775276 3.372053 2.171697 0.000000 6 H 3.775276 1.087816 2.171698 3.372054 4.854685 7 H 3.397107 2.195557 1.087411 2.145692 4.286408 8 H 2.195555 3.397108 2.145693 1.087411 2.501070 9 C 1.521539 2.550904 2.903567 2.509235 2.215436 10 H 2.163295 3.322401 3.866094 3.421863 2.511882 11 H 2.120705 3.266179 3.390881 2.890716 2.557572 12 C 2.550900 1.521539 2.509233 2.903563 3.530950 13 H 3.266175 2.120706 2.890715 3.390876 4.203386 14 H 3.322394 2.163288 3.421856 3.866086 4.216133 15 O 3.658451 3.658466 4.593037 4.593030 4.118169 16 C 3.767992 2.835735 3.903073 4.285860 4.499568 17 C 2.835726 3.768002 4.285859 3.903064 3.023943 18 C 2.881562 2.100002 2.723606 3.066010 3.673336 19 O 4.830482 3.356211 4.598043 5.223728 5.632788 20 C 2.100003 2.881564 3.066007 2.723603 2.544101 21 O 3.356206 4.830491 5.223726 4.598034 3.156498 22 H 3.644671 2.496798 2.882133 3.449076 4.429625 23 H 2.496800 3.644666 3.449064 2.882125 2.628503 6 7 8 9 10 6 H 0.000000 7 H 2.501072 0.000000 8 H 4.286409 2.496133 0.000000 9 C 3.530955 3.980037 3.457431 0.000000 10 H 4.216140 4.952736 4.316708 1.093832 0.000000 11 H 4.203392 4.386812 3.677333 1.097199 1.748931 12 C 2.215439 3.457431 3.980033 1.557148 2.207781 13 H 2.557577 3.677333 4.386807 2.184706 2.910740 14 H 2.511879 4.316702 4.952728 2.207776 2.361897 15 O 4.118194 5.485071 5.485061 3.365695 2.857707 16 C 3.023959 4.629948 5.210051 3.571182 3.468290 17 C 4.499581 5.210048 4.629934 3.031907 2.574461 18 C 2.544101 3.389043 3.885303 3.217489 3.478915 19 O 3.156510 5.194044 6.178096 4.439395 4.346023 20 C 3.673338 3.885298 3.389037 2.846100 2.947383 21 O 5.632799 6.178090 5.194026 3.567525 2.880811 22 H 2.628495 3.204383 4.099331 4.152136 4.527176 23 H 4.429618 4.099314 3.204372 3.628042 3.782922 11 12 13 14 15 11 H 0.000000 12 C 2.184706 0.000000 13 H 2.292072 1.097199 0.000000 14 H 2.910735 1.093827 1.748928 0.000000 15 O 4.405096 3.365707 4.405108 2.857727 0.000000 16 C 4.641089 3.031904 4.037098 2.574454 1.399536 17 C 4.037100 3.571197 4.641103 3.468312 1.399532 18 C 4.262761 2.846096 3.854386 2.947373 2.341582 19 O 5.442694 3.567515 4.398524 2.880792 2.269623 20 C 3.854389 3.217495 4.262765 3.478920 2.341579 21 O 4.398532 4.439413 5.442712 4.346049 2.269608 22 H 5.138902 3.628037 4.517327 3.782906 3.264662 23 H 4.517331 4.152137 5.138902 4.527178 3.264660 16 17 18 19 20 16 C 0.000000 17 C 2.286840 0.000000 18 C 1.486323 2.348707 0.000000 19 O 1.201281 3.419885 2.440620 0.000000 20 C 2.348709 1.486319 1.446223 3.527101 0.000000 21 O 3.419877 1.201276 3.527095 4.483267 2.440616 22 H 2.195309 3.287508 1.083608 2.806355 2.227398 23 H 3.287512 2.195306 2.227399 4.428950 1.083608 21 22 23 21 O 0.000000 22 H 4.428941 0.000000 23 H 2.806351 2.618613 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 -1.331828 -1.346059 0.062874 2 6 0 -1.331845 1.346055 0.062851 3 6 0 -2.360229 0.685351 -0.687185 4 6 0 -2.360221 -0.685382 -0.687172 5 1 0 -1.247489 -2.427345 -0.021094 6 1 0 -1.247518 2.427340 -0.021136 7 1 0 -2.993040 1.248041 -1.369382 8 1 0 -2.993025 -1.248092 -1.369358 9 6 0 -1.038765 -0.778565 1.443868 10 1 0 -0.098905 -1.180930 1.832754 11 1 0 -1.824418 -1.146027 2.115855 12 6 0 -1.038778 0.778583 1.443855 13 1 0 -1.824436 1.146045 2.115836 14 1 0 -0.098927 1.180967 1.832731 15 8 0 2.055776 0.000000 0.373562 16 6 0 1.484709 1.143422 -0.196677 17 6 0 1.484715 -1.143418 -0.196678 18 6 0 0.339417 0.723109 -1.045675 19 8 0 1.902653 2.241641 0.052952 20 6 0 0.339421 -0.723114 -1.045673 21 8 0 1.902670 -2.241626 0.052953 22 1 0 0.159688 1.309301 -1.939142 23 1 0 0.159689 -1.309312 -1.939134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148276 0.8616583 0.6594796 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.3957446375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.687615662 A.U. after 15 cycles Convg = 0.3187D-08 -V/T = 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20531 -19.15049 -19.15049 -10.32704 -10.32702 Alpha occ. eigenvalues -- -10.23732 -10.23730 -10.22795 -10.22757 -10.21082 Alpha occ. eigenvalues -- -10.21015 -10.20869 -10.20851 -1.12521 -1.06153 Alpha occ. eigenvalues -- -1.02241 -0.87203 -0.80867 -0.76802 -0.76531 Alpha occ. eigenvalues -- -0.68602 -0.63223 -0.62465 -0.61682 -0.56570 Alpha occ. eigenvalues -- -0.53363 -0.50909 -0.50581 -0.48383 -0.45925 Alpha occ. eigenvalues -- -0.45511 -0.43727 -0.43547 -0.43167 -0.42596 Alpha occ. eigenvalues -- -0.42180 -0.40668 -0.39044 -0.37253 -0.37232 Alpha occ. eigenvalues -- -0.35068 -0.34454 -0.31936 -0.29835 -0.27587 Alpha occ. eigenvalues -- -0.26015 -0.25499 Alpha virt. eigenvalues -- -0.06555 -0.04329 0.02112 0.04852 0.07343 Alpha virt. eigenvalues -- 0.09980 0.10460 0.11221 0.12327 0.12800 Alpha virt. eigenvalues -- 0.14994 0.15128 0.17116 0.17720 0.18269 Alpha virt. eigenvalues -- 0.19110 0.20362 0.21173 0.22788 0.23993 Alpha virt. eigenvalues -- 0.25949 0.27664 0.31894 0.32957 0.36794 Alpha virt. eigenvalues -- 0.39704 0.41832 0.41947 0.45418 0.46649 Alpha virt. eigenvalues -- 0.50036 0.51718 0.52804 0.54308 0.54362 Alpha virt. eigenvalues -- 0.54956 0.57551 0.58596 0.59666 0.60547 Alpha virt. eigenvalues -- 0.61364 0.63558 0.64024 0.65282 0.68224 Alpha virt. eigenvalues -- 0.69370 0.70100 0.74104 0.75370 0.76626 Alpha virt. eigenvalues -- 0.77659 0.79166 0.80599 0.81359 0.82214 Alpha virt. eigenvalues -- 0.82399 0.83790 0.83803 0.85074 0.85759 Alpha virt. eigenvalues -- 0.86011 0.88318 0.89161 0.90431 0.93212 Alpha virt. eigenvalues -- 0.94942 0.97482 0.98166 1.00488 1.00888 Alpha virt. eigenvalues -- 1.04109 1.06949 1.07503 1.09468 1.10831 Alpha virt. eigenvalues -- 1.15076 1.15453 1.19221 1.19552 1.21870 Alpha virt. eigenvalues -- 1.24506 1.30888 1.33766 1.36573 1.39199 Alpha virt. eigenvalues -- 1.41835 1.45972 1.46320 1.47597 1.47966 Alpha virt. eigenvalues -- 1.49191 1.51029 1.55416 1.59936 1.63024 Alpha virt. eigenvalues -- 1.69618 1.70525 1.72579 1.73376 1.75463 Alpha virt. eigenvalues -- 1.77216 1.77909 1.80675 1.82303 1.82487 Alpha virt. eigenvalues -- 1.84849 1.84896 1.85576 1.88546 1.91396 Alpha virt. eigenvalues -- 1.93128 1.96350 1.96895 1.99757 2.00165 Alpha virt. eigenvalues -- 2.01809 2.01846 2.05594 2.10498 2.13418 Alpha virt. eigenvalues -- 2.14799 2.16013 2.21615 2.22434 2.24980 Alpha virt. eigenvalues -- 2.25666 2.27601 2.28971 2.34082 2.35534 Alpha virt. eigenvalues -- 2.37248 2.39985 2.40991 2.44953 2.49840 Alpha virt. eigenvalues -- 2.51517 2.54297 2.56604 2.61363 2.63809 Alpha virt. eigenvalues -- 2.64886 2.66454 2.67553 2.69589 2.71342 Alpha virt. eigenvalues -- 2.71915 2.80724 2.81861 2.85607 2.89124 Alpha virt. eigenvalues -- 2.99620 3.00316 3.04496 3.14129 3.23371 Alpha virt. eigenvalues -- 4.04873 4.09923 4.12125 4.20921 4.25521 Alpha virt. eigenvalues -- 4.29981 4.37482 4.40722 4.49219 4.55493 Alpha virt. eigenvalues -- 4.61416 4.78160 4.96469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983067 -0.021312 -0.040313 0.463174 0.365694 0.000255 2 C -0.021312 4.983067 0.463174 -0.040313 0.000255 0.365694 3 C -0.040313 0.463174 4.905419 0.585539 0.006589 -0.037435 4 C 0.463174 -0.040313 0.585539 4.905420 -0.037435 0.006589 5 H 0.365694 0.000255 0.006589 -0.037435 0.565035 -0.000008 6 H 0.000255 0.365694 -0.037435 0.006589 -0.000008 0.565035 7 H 0.005547 -0.048672 0.370738 -0.046610 -0.000119 -0.006095 8 H -0.048672 0.005547 -0.046610 0.370738 -0.006095 -0.000119 9 C 0.380383 -0.035580 -0.028468 -0.032188 -0.042789 0.004979 10 H -0.032082 0.001390 0.000666 0.004103 -0.000826 -0.000128 11 H -0.037371 0.001605 0.002158 -0.005770 -0.001532 -0.000114 12 C -0.035580 0.380384 -0.032189 -0.028468 0.004979 -0.042788 13 H 0.001605 -0.037371 -0.005770 0.002158 -0.000114 -0.001532 14 H 0.001390 -0.032082 0.004103 0.000666 -0.000128 -0.000826 15 O -0.001498 -0.001498 -0.000033 -0.000033 0.000043 0.000043 16 C 0.000109 -0.006190 0.001306 0.000660 -0.000010 -0.000431 17 C -0.006190 0.000109 0.000660 0.001306 -0.000431 -0.000010 18 C -0.019757 0.185235 -0.019919 -0.028918 0.001835 -0.019420 19 O 0.000004 -0.000700 0.000141 0.000000 0.000000 0.002384 20 C 0.185235 -0.019757 -0.028918 -0.019920 -0.019420 0.001835 21 O -0.000700 0.000004 0.000000 0.000141 0.002384 0.000000 22 H 0.001399 -0.013365 -0.004436 0.000075 -0.000051 -0.000891 23 H -0.013365 0.001399 0.000075 -0.004436 -0.000891 -0.000051 7 8 9 10 11 12 1 C 0.005547 -0.048672 0.380383 -0.032082 -0.037371 -0.035580 2 C -0.048672 0.005547 -0.035580 0.001390 0.001605 0.380384 3 C 0.370738 -0.046610 -0.028468 0.000666 0.002158 -0.032189 4 C -0.046610 0.370738 -0.032188 0.004103 -0.005770 -0.028468 5 H -0.000119 -0.006095 -0.042789 -0.000826 -0.001532 0.004979 6 H -0.006095 -0.000119 0.004979 -0.000128 -0.000114 -0.042788 7 H 0.581261 -0.007054 -0.000158 0.000013 -0.000004 0.004643 8 H -0.007054 0.581261 0.004642 -0.000162 0.000044 -0.000158 9 C -0.000158 0.004642 5.075281 0.363503 0.374949 0.327254 10 H 0.000013 -0.000162 0.363503 0.547175 -0.035644 -0.027172 11 H -0.000004 0.000044 0.374949 -0.035644 0.575363 -0.032770 12 C 0.004643 -0.000158 0.327254 -0.027172 -0.032770 5.075280 13 H 0.000044 -0.000004 -0.032770 0.003827 -0.011330 0.374949 14 H -0.000162 0.000013 -0.027172 -0.008413 0.003827 0.363503 15 O 0.000000 0.000000 0.001605 -0.000184 0.000033 0.001605 16 C -0.000042 0.000006 0.000841 -0.000293 -0.000059 -0.005235 17 C 0.000006 -0.000042 -0.005235 0.008163 0.000178 0.000841 18 C 0.001614 -0.000134 -0.013494 0.001473 0.000160 -0.012935 19 O -0.000001 0.000000 0.000035 -0.000017 -0.000001 -0.003020 20 C -0.000134 0.001614 -0.012935 -0.009072 0.002896 -0.013494 21 O 0.000000 -0.000001 -0.003019 0.003330 -0.000030 0.000035 22 H 0.000549 0.000011 0.000096 -0.000022 0.000007 0.001327 23 H 0.000011 0.000549 0.001327 0.000177 -0.000050 0.000096 13 14 15 16 17 18 1 C 0.001605 0.001390 -0.001498 0.000109 -0.006190 -0.019757 2 C -0.037371 -0.032082 -0.001498 -0.006190 0.000109 0.185235 3 C -0.005770 0.004103 -0.000033 0.001306 0.000660 -0.019919 4 C 0.002158 0.000666 -0.000033 0.000660 0.001306 -0.028918 5 H -0.000114 -0.000128 0.000043 -0.000010 -0.000431 0.001835 6 H -0.001532 -0.000826 0.000043 -0.000431 -0.000010 -0.019420 7 H 0.000044 -0.000162 0.000000 -0.000042 0.000006 0.001614 8 H -0.000004 0.000013 0.000000 0.000006 -0.000042 -0.000134 9 C -0.032770 -0.027172 0.001605 0.000841 -0.005235 -0.013494 10 H 0.003827 -0.008413 -0.000184 -0.000293 0.008163 0.001473 11 H -0.011330 0.003827 0.000033 -0.000059 0.000178 0.000160 12 C 0.374949 0.363503 0.001605 -0.005235 0.000841 -0.012935 13 H 0.575363 -0.035644 0.000033 0.000178 -0.000059 0.002896 14 H -0.035644 0.547174 -0.000184 0.008163 -0.000293 -0.009073 15 O 0.000033 -0.000184 8.369056 0.207881 0.207881 -0.097077 16 C 0.000178 0.008163 0.207881 4.332335 -0.018189 0.315419 17 C -0.000059 -0.000293 0.207881 -0.018189 4.332328 -0.034175 18 C 0.002896 -0.009073 -0.097077 0.315419 -0.034175 5.426906 19 O -0.000030 0.003330 -0.064445 0.595873 0.000030 -0.074678 20 C 0.000160 0.001473 -0.097077 -0.034176 0.315419 0.296381 21 O -0.000001 -0.000017 -0.064447 0.000030 0.595881 0.003635 22 H -0.000050 0.000177 0.002629 -0.028496 0.003766 0.363553 23 H 0.000007 -0.000022 0.002629 0.003766 -0.028497 -0.030839 19 20 21 22 23 1 C 0.000004 0.185235 -0.000700 0.001399 -0.013365 2 C -0.000700 -0.019757 0.000004 -0.013365 0.001399 3 C 0.000141 -0.028918 0.000000 -0.004436 0.000075 4 C 0.000000 -0.019920 0.000141 0.000075 -0.004436 5 H 0.000000 -0.019420 0.002384 -0.000051 -0.000891 6 H 0.002384 0.001835 0.000000 -0.000891 -0.000051 7 H -0.000001 -0.000134 0.000000 0.000549 0.000011 8 H 0.000000 0.001614 -0.000001 0.000011 0.000549 9 C 0.000035 -0.012935 -0.003019 0.000096 0.001327 10 H -0.000017 -0.009072 0.003330 -0.000022 0.000177 11 H -0.000001 0.002896 -0.000030 0.000007 -0.000050 12 C -0.003020 -0.013494 0.000035 0.001327 0.000096 13 H -0.000030 0.000160 -0.000001 -0.000050 0.000007 14 H 0.003330 0.001473 -0.000017 0.000177 -0.000022 15 O -0.064445 -0.097077 -0.064447 0.002629 0.002629 16 C 0.595873 -0.034176 0.000030 -0.028496 0.003766 17 C 0.000030 0.315419 0.595881 0.003766 -0.028497 18 C -0.074678 0.296381 0.003635 0.363553 -0.030839 19 O 7.991972 0.003635 -0.000031 0.000086 -0.000031 20 C 0.003635 5.426907 -0.074678 -0.030839 0.363553 21 O -0.000031 -0.074678 7.991965 -0.000031 0.000086 22 H 0.000086 -0.030839 -0.000031 0.530576 -0.003491 23 H -0.000031 0.363553 0.000086 -0.003491 0.530576 Mulliken atomic charges: 1 1 C -0.131023 2 C -0.131023 3 C -0.096473 4 C -0.096474 5 H 0.163033 6 H 0.163033 7 H 0.144625 8 H 0.144625 9 C -0.301087 10 H 0.180196 11 H 0.163456 12 C -0.301087 13 H 0.163456 14 H 0.180197 15 O -0.466960 16 C 0.626558 17 C 0.626556 18 C -0.238688 19 O -0.454539 20 C -0.238688 21 O -0.454536 22 H 0.177421 23 H 0.177421 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032010 2 C 0.032010 3 C 0.048152 4 C 0.048152 9 C 0.042565 12 C 0.042566 15 O -0.466960 16 C 0.626558 17 C 0.626556 18 C -0.061267 19 O -0.454539 20 C -0.061268 21 O -0.454536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1892.2570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4211 Y= 0.0000 Z= -1.5419 Tot= 5.6361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1092 YY= -82.0791 ZZ= -68.8089 XY= 0.0000 XZ= -1.9189 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7768 YY= -4.7467 ZZ= 8.5235 XY= 0.0000 XZ= -1.9189 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1866 YYY= -0.0003 ZZZ= 0.3926 XYY= -28.1763 XXY= 0.0002 XXZ= -10.7656 XZZ= 2.7185 YZZ= 0.0000 YYZ= -3.4301 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.8202 YYYY= -843.7716 ZZZZ= -398.9031 XXXY= 0.0004 XXXZ= 9.5477 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 1.0143 ZZZY= -0.0001 XXYY= -373.5844 XXZZ= -253.7566 YYZZ= -187.5488 XXYZ= 0.0001 YYXZ= 1.6720 ZZXY= -0.0001 N-N= 8.163957446375D+02 E-N=-3.060017342004D+03 KE= 6.069398561315D+02 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 0.019276668 0.007190860 -0.012774395 2 6 0.019276392 -0.007192067 -0.012774496 3 6 0.000008170 0.000027092 -0.000006119 4 6 0.000008002 -0.000026699 -0.000006402 5 1 -0.000004211 0.000001326 -0.000004340 6 1 -0.000004185 -0.000001674 -0.000003972 7 1 0.000003858 -0.000007241 -0.000013515 8 1 0.000003819 0.000007300 -0.000013512 9 6 -0.000014272 -0.000000811 0.000008352 10 1 -0.000004705 0.000000656 -0.000008822 11 1 -0.000003939 0.000001803 -0.000006080 12 6 -0.000015583 0.000000702 0.000007663 13 1 -0.000004263 -0.000001791 -0.000005869 14 1 -0.000002272 0.000000500 -0.000007391 15 8 -0.000004336 0.000004161 0.000004621 16 6 0.000010494 -0.000004597 -0.000003944 17 6 0.000009275 0.000010285 -0.000004944 18 6 -0.019261524 0.007141319 0.012798788 19 8 0.000001659 0.000030404 0.000006426 20 6 -0.019262505 -0.007140844 0.012798967 21 8 0.000003883 -0.000040604 0.000007540 22 1 -0.000010106 -0.000003204 0.000000886 23 1 -0.000010318 0.000003122 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.019276668 RMS 0.005829269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008154094 RMS 0.001244275 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00010976 RMS(Int)= 0.00026179 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331406 -1.345933 0.062664 2 6 0 -1.331885 1.346081 0.062863 3 6 0 -2.360256 0.685374 -0.687204 4 6 0 -2.360130 -0.685309 -0.687257 5 1 0 -1.247205 -2.427429 -0.021208 6 1 0 -1.247630 2.427370 -0.021103 7 1 0 -2.993116 1.248043 -1.369372 8 1 0 -2.992974 -1.247998 -1.369425 9 6 0 -1.038546 -0.778471 1.443811 10 1 0 -0.098804 -1.180871 1.832779 11 1 0 -1.824224 -1.145961 2.115754 12 6 0 -1.038729 0.778650 1.443843 13 1 0 -1.824439 1.146106 2.115765 14 1 0 -0.098934 1.181010 1.832802 15 8 0 2.055662 -0.000080 0.373643 16 6 0 1.484618 1.143352 -0.196606 17 6 0 1.484563 -1.143497 -0.196571 18 6 0 0.339284 0.723068 -1.045585 19 8 0 1.902615 2.241560 0.052985 20 6 0 0.339183 -0.723229 -1.045505 21 8 0 1.902547 -2.241705 0.053014 22 1 0 0.159618 1.309309 -1.939095 23 1 0 0.159505 -1.309454 -1.939206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692014 0.000000 3 C 2.397298 1.434114 0.000000 4 C 1.434252 2.397189 1.370683 0.000000 5 H 1.088006 3.775396 3.372235 2.171912 0.000000 6 H 3.775162 1.087811 2.171676 3.371971 4.854798 7 H 3.397164 2.195586 1.087411 2.145648 4.286589 8 H 2.195741 3.397045 2.145620 1.087411 2.501291 9 C 1.521627 2.550841 2.903616 2.509326 2.215600 10 H 2.163298 3.322436 3.866180 3.421953 2.511971 11 H 2.120857 3.266042 3.390824 2.890720 2.557678 12 C 2.550915 1.521520 2.509282 2.903595 3.531115 13 H 3.266277 2.120614 2.890677 3.390867 4.203571 14 H 3.322321 2.163354 3.421938 3.866116 4.216243 15 O 3.657903 3.658444 4.592992 4.592850 4.117870 16 C 3.767460 2.835686 3.903010 4.285654 4.499344 17 C 2.835112 3.767982 4.285804 3.902867 3.023539 18 C 2.881004 2.099908 2.723486 3.065740 3.673135 19 O 4.830019 3.356183 4.598006 5.223554 5.632612 20 C 2.099206 2.881491 3.065862 2.723246 2.543641 21 O 3.355734 4.830513 5.223714 4.597911 3.156095 22 H 3.644242 2.496752 2.882063 3.448873 4.429519 23 H 2.496323 3.644776 3.449063 2.881925 2.628196 6 7 8 9 10 6 H 0.000000 7 H 2.501072 0.000000 8 H 4.286319 2.496041 0.000000 9 C 3.530879 3.980089 3.457535 0.000000 10 H 4.216169 4.952821 4.316809 1.093772 0.000000 11 H 4.203250 4.386760 3.677344 1.097199 1.748819 12 C 2.215397 3.457476 3.980057 1.557121 2.207816 13 H 2.557450 3.677279 4.386771 2.184753 2.910794 14 H 2.511947 4.316793 4.952757 2.207657 2.361881 15 O 4.118261 5.485077 5.484917 3.365305 2.857458 16 C 3.024018 4.629951 5.209884 3.570816 3.468089 17 C 4.499639 5.210042 4.629778 3.031530 2.574239 18 C 2.544112 3.389001 3.885089 3.217162 3.478776 19 O 3.156589 5.194069 6.177949 4.439077 4.345846 20 C 3.673370 3.885231 3.388743 2.845678 2.947166 21 O 5.632882 6.178109 5.193930 3.567267 2.880682 22 H 2.628517 3.204383 4.099168 4.151924 4.527119 23 H 4.429785 4.099332 3.204146 3.627957 3.783005 11 12 13 14 15 11 H 0.000000 12 C 2.184627 0.000000 13 H 2.292067 1.097199 0.000000 14 H 2.910581 1.093800 1.748901 0.000000 15 O 4.404715 3.365562 4.404988 2.857692 0.000000 16 C 4.640733 3.031726 4.036945 2.574403 1.399540 17 C 4.036697 3.571079 4.640978 3.468306 1.399535 18 C 4.262405 2.845920 3.854192 2.947348 2.341603 19 O 5.442393 3.567365 4.398410 2.880748 2.269624 20 C 3.853906 3.217318 4.262547 3.478897 2.341629 21 O 4.398223 4.439374 5.442667 4.346095 2.269609 22 H 5.138655 3.627933 4.517190 3.782924 3.264695 23 H 4.517146 4.152223 5.138930 4.527388 3.264834 16 17 18 19 20 16 C 0.000000 17 C 2.286849 0.000000 18 C 1.486336 2.348734 0.000000 19 O 1.201281 3.419891 2.440630 0.000000 20 C 2.348782 1.486341 1.446296 3.527176 0.000000 21 O 3.419881 1.201276 3.527121 4.483264 2.440619 22 H 2.195321 3.287571 1.083659 2.806334 2.227544 23 H 3.287680 2.195472 2.227560 4.429103 1.083810 21 22 23 21 O 0.000000 22 H 4.428995 0.000000 23 H 2.806462 2.618763 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 -1.331185 -1.346124 0.062647 2 6 0 -1.332075 1.345890 0.062847 3 6 0 -2.360345 0.685025 -0.687220 4 6 0 -2.360010 -0.685657 -0.687274 5 1 0 -1.246819 -2.427607 -0.021225 6 1 0 -1.247986 2.427191 -0.021119 7 1 0 -2.993291 1.247599 -1.369389 8 1 0 -2.992768 -1.248443 -1.369441 9 6 0 -1.038412 -0.778617 1.443795 10 1 0 -0.098608 -1.180874 1.832762 11 1 0 -1.824034 -1.146227 2.115737 12 6 0 -1.038832 0.778503 1.443826 13 1 0 -1.824599 1.145840 2.115749 14 1 0 -0.099099 1.181007 1.832785 15 8 0 2.055677 0.000246 0.373626 16 6 0 1.484459 1.143591 -0.196623 17 6 0 1.484753 -1.143258 -0.196587 18 6 0 0.339189 0.723132 -1.045601 19 8 0 1.902288 2.241863 0.052968 20 6 0 0.339309 -0.723164 -1.045522 21 8 0 1.902904 -2.241402 0.052998 22 1 0 0.159433 1.309345 -1.939111 23 1 0 0.159720 -1.309417 -1.939222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148563 0.8617456 0.6595267 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4133230097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.687656393 A.U. after 8 cycles Convg = 0.5515D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019289710 0.007106085 -0.012795838 2 6 0.019352593 -0.007180676 -0.012792854 3 6 -0.000007148 0.000000436 -0.000016259 4 6 0.000027008 -0.000039933 0.000004669 5 1 -0.000012816 0.000126691 0.000005484 6 1 -0.000000900 0.000002614 -0.000005344 7 1 -0.000000969 -0.000003108 -0.000005241 8 1 0.000005719 -0.000002438 -0.000005299 9 6 -0.000084568 -0.000016317 -0.000012391 10 1 0.000036018 0.000001591 -0.000000017 11 1 -0.000009800 -0.000005815 -0.000018091 12 6 -0.000036129 -0.000007504 0.000014634 13 1 -0.000004300 -0.000013434 0.000004835 14 1 0.000011047 0.000022166 -0.000013967 15 8 -0.000012206 -0.000009091 -0.000002090 16 6 0.000005216 -0.000000696 -0.000024610 17 6 0.000040237 -0.000001082 -0.000006142 18 6 -0.019280717 0.007202808 0.012803003 19 8 0.000001493 0.000028449 0.000009518 20 6 -0.019349668 -0.007225303 0.012717039 21 8 -0.000003037 -0.000031489 0.000007722 22 1 0.000001840 -0.000031564 0.000022927 23 1 0.000031377 0.000077612 0.000108311 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352593 RMS 0.005838406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008166205 RMS 0.001243987 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00010976 RMS(Int)= 0.00026179 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331868 -1.346086 0.062886 2 6 0 -1.331423 1.345929 0.062641 3 6 0 -2.360138 0.685279 -0.687270 4 6 0 -2.360248 -0.685404 -0.687191 5 1 0 -1.247601 -2.427374 -0.021061 6 1 0 -1.247234 2.427424 -0.021250 7 1 0 -2.992989 1.247947 -1.369448 8 1 0 -2.993101 -1.248095 -1.369349 9 6 0 -1.038716 -0.778631 1.443856 10 1 0 -0.098912 -1.180973 1.832825 11 1 0 -1.824421 -1.146088 2.115785 12 6 0 -1.038559 0.778489 1.443798 13 1 0 -1.824242 1.145979 2.115734 14 1 0 -0.098826 1.180908 1.832756 15 8 0 2.055662 0.000080 0.373643 16 6 0 1.484557 1.143501 -0.196570 17 6 0 1.484623 -1.143348 -0.196607 18 6 0 0.339179 0.723224 -1.045508 19 8 0 1.902530 2.241719 0.053014 20 6 0 0.339288 -0.723072 -1.045582 21 8 0 1.902631 -2.241545 0.052986 22 1 0 0.159503 1.309443 -1.939214 23 1 0 0.159619 -1.309319 -1.939087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692014 0.000000 3 C 2.397189 1.434253 0.000000 4 C 1.434113 2.397299 1.370683 0.000000 5 H 1.087811 3.775162 3.371970 2.171675 0.000000 6 H 3.775396 1.088006 2.171913 3.372236 4.854798 7 H 3.397044 2.195743 1.087411 2.145619 4.286317 8 H 2.195585 3.397165 2.145648 1.087411 2.501070 9 C 1.521520 2.550919 2.903599 2.509283 2.215393 10 H 2.163360 3.322328 3.866125 3.421945 2.511950 11 H 2.120614 3.266281 3.390872 2.890677 2.557445 12 C 2.550837 1.521628 2.509325 2.903612 3.530874 13 H 3.266038 2.120858 2.890720 3.390819 4.203244 14 H 3.322429 2.163292 3.421946 3.866171 4.216162 15 O 3.658428 3.657919 4.592856 4.592985 4.118236 16 C 3.767972 2.835121 3.902876 4.285805 4.499626 17 C 2.835677 3.767469 4.285653 3.903001 3.024002 18 C 2.881489 2.099206 2.723250 3.065865 3.673368 19 O 4.830504 3.355739 4.597920 5.223717 5.632871 20 C 2.099908 2.881007 3.065737 2.723482 2.544112 21 O 3.356179 4.830028 5.223551 4.597997 3.156577 22 H 3.644781 2.496320 2.881933 3.449076 4.429792 23 H 2.496754 3.644237 3.448861 2.882055 2.628524 6 7 8 9 10 6 H 0.000000 7 H 2.501293 0.000000 8 H 4.286590 2.496041 0.000000 9 C 3.531120 3.980061 3.457476 0.000000 10 H 4.216250 4.952766 4.316799 1.093804 0.000000 11 H 4.203576 4.386776 3.677278 1.097199 1.748904 12 C 2.215603 3.457535 3.980085 1.557121 2.207662 13 H 2.557683 3.677344 4.386755 2.184627 2.910585 14 H 2.511967 4.316803 4.952813 2.207811 2.361881 15 O 4.117895 5.484926 5.485068 3.365550 2.857672 16 C 3.023555 4.629793 5.210044 3.571064 3.468284 17 C 4.499357 5.209882 4.629936 3.031728 2.574411 18 C 2.543641 3.388749 3.885236 3.217312 3.478892 19 O 3.156108 5.193947 6.178116 4.439356 4.346069 20 C 3.673137 3.885084 3.388995 2.845924 2.947358 21 O 5.632623 6.177943 5.194052 3.567375 2.880767 22 H 2.628189 3.204158 4.099349 4.152222 4.527386 23 H 4.429513 4.099151 3.204371 3.627939 3.782939 11 12 13 14 15 11 H 0.000000 12 C 2.184753 0.000000 13 H 2.292067 1.097199 0.000000 14 H 2.910790 1.093767 1.748816 0.000000 15 O 4.404975 3.365317 4.404727 2.857479 0.000000 16 C 4.640964 3.031527 4.036695 2.574231 1.399540 17 C 4.036947 3.570831 4.640747 3.468111 1.399535 18 C 4.262542 2.845674 3.853902 2.947155 2.341632 19 O 5.442649 3.567257 4.398214 2.880664 2.269625 20 C 3.854196 3.217167 4.262410 3.478781 2.341600 21 O 4.398419 4.439095 5.442411 4.345872 2.269609 22 H 5.138930 3.627952 4.517141 3.782989 3.264836 23 H 4.517194 4.151925 5.138654 4.527121 3.264693 16 17 18 19 20 16 C 0.000000 17 C 2.286849 0.000000 18 C 1.486344 2.348780 0.000000 19 O 1.201281 3.419888 2.440623 0.000000 20 C 2.348735 1.486333 1.446296 3.527127 0.000000 21 O 3.419883 1.201276 3.527170 4.483264 2.440626 22 H 2.195475 3.287675 1.083811 2.806465 2.227559 23 H 3.287575 2.195318 2.227545 4.429004 1.083659 21 22 23 21 O 0.000000 22 H 4.429094 0.000000 23 H 2.806330 2.618763 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 1.332058 1.345895 0.062869 2 6 0 1.331202 -1.346119 0.062625 3 6 0 2.360018 -0.685626 -0.687286 4 6 0 2.360337 0.685056 -0.687208 5 1 0 1.247956 2.427196 -0.021077 6 1 0 1.246849 -2.427602 -0.021267 7 1 0 2.992784 -1.248391 -1.369465 8 1 0 2.993276 1.247650 -1.369365 9 6 0 1.038819 0.778485 1.443840 10 1 0 0.099076 1.180970 1.832808 11 1 0 1.824581 1.145822 2.115768 12 6 0 1.038425 -0.778635 1.443782 13 1 0 1.824052 -1.146245 2.115717 14 1 0 0.098631 -1.180911 1.832739 15 8 0 -2.055677 0.000246 0.373626 16 6 0 -1.484747 -1.143262 -0.196587 17 6 0 -1.484464 1.143587 -0.196623 18 6 0 -0.339305 -0.723160 -1.045524 19 8 0 -1.902887 -2.241416 0.052997 20 6 0 -0.339193 0.723136 -1.045599 21 8 0 -1.902305 2.241848 0.052969 22 1 0 -0.159719 -1.309407 -1.939230 23 1 0 -0.159435 1.309356 -1.939103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148563 0.8617456 0.6595267 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4133229269 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.687656393 A.U. after 16 cycles Convg = 0.3870D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019352865 0.007179480 -0.012792757 2 6 0.019289416 -0.007107297 -0.012795916 3 6 0.000027190 0.000040294 0.000004957 4 6 -0.000007305 -0.000000023 -0.000016543 5 1 -0.000000925 -0.000002957 -0.000005711 6 1 -0.000012785 -0.000127038 0.000005850 7 1 0.000005755 0.000002500 -0.000005306 8 1 -0.000001005 0.000003173 -0.000005231 9 6 -0.000034833 0.000007389 0.000015325 10 1 0.000008617 -0.000021009 -0.000015398 11 1 -0.000003965 0.000013450 0.000004617 12 6 -0.000085903 0.000016216 -0.000013095 13 1 -0.000010112 0.000005823 -0.000017888 14 1 0.000038459 -0.000000432 0.000001419 15 8 -0.000012202 0.000017441 -0.000002088 16 6 0.000041436 0.000006687 -0.000005156 17 6 0.000003987 0.000006335 -0.000025625 18 6 -0.019348699 0.007225785 0.012716875 19 8 -0.000005228 0.000021368 0.000006627 20 6 -0.019281695 -0.007202369 0.012803197 21 8 0.000003709 -0.000038622 0.000010629 22 1 0.000031592 -0.000077681 0.000108623 23 1 0.000001631 0.000031488 0.000022598 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352865 RMS 0.005838408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008166328 RMS 0.001243988 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01587 0.00163 0.01181 0.01726 0.01781 Eigenvalues --- 0.02196 0.02267 0.02403 0.02582 0.02591 Eigenvalues --- 0.02831 0.03025 0.03209 0.03248 0.03351 Eigenvalues --- 0.03472 0.03558 0.03717 0.03852 0.04421 Eigenvalues --- 0.04763 0.04906 0.05056 0.05492 0.06005 Eigenvalues --- 0.06214 0.06238 0.07081 0.07285 0.08075 Eigenvalues --- 0.08215 0.09148 0.09197 0.10138 0.10269 Eigenvalues --- 0.12367 0.13423 0.16303 0.17538 0.17587 Eigenvalues --- 0.20469 0.20973 0.24424 0.26580 0.26711 Eigenvalues --- 0.27552 0.27573 0.28663 0.29677 0.30469 Eigenvalues --- 0.30527 0.32112 0.32373 0.33842 0.33994 Eigenvalues --- 0.33994 0.35114 0.35114 0.40933 0.43298 Eigenvalues --- 0.45756 1.04183 1.04186 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R10 R16 1 0.39090 0.38591 0.25312 0.24924 0.24848 R5 R13 R15 D3 D23 1 0.24630 0.19834 0.19228 -0.10366 0.10294 RFO step: Lambda0=1.247481416D-02 Lambda=-6.66574627D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.01164668 RMS(Int)= 0.00027157 Iteration 2 RMS(Cart)= 0.00021714 RMS(Int)= 0.00017227 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71006 0.00143 0.00000 -0.02336 -0.02348 2.68658 R2 2.05567 0.00170 0.00000 -0.00154 -0.00160 2.05408 R3 2.87529 0.00063 0.00000 -0.00473 -0.00475 2.87054 R4 3.96843 -0.00815 0.00000 0.13096 0.13075 4.09918 R5 4.71827 -0.00479 0.00000 0.07623 0.07610 4.79437 R6 2.71007 0.00143 0.00000 -0.02490 -0.02505 2.68502 R7 2.05567 0.00170 0.00000 -0.00153 -0.00161 2.05407 R8 2.87529 0.00063 0.00000 -0.00560 -0.00559 2.86971 R9 3.96843 -0.00815 0.00000 0.14079 0.14051 4.10894 R10 4.71826 -0.00479 0.00000 0.08280 0.08271 4.80098 R11 2.59031 -0.00092 0.00000 0.01393 0.01413 2.60444 R12 2.05491 0.00000 0.00000 0.00039 0.00039 2.05530 R13 5.14687 -0.00437 0.00000 0.06581 0.06615 5.21302 R14 2.05491 0.00000 0.00000 0.00034 0.00034 2.05525 R15 5.14686 -0.00437 0.00000 0.05944 0.05975 5.20662 R16 4.80765 -0.00411 0.00000 0.09282 0.09274 4.90039 R17 4.80765 -0.00411 0.00000 0.10159 0.10152 4.90917 R18 2.06704 -0.00080 0.00000 -0.00182 -0.00178 2.06527 R19 2.07341 0.00000 0.00000 -0.00063 -0.00063 2.07278 R20 2.94258 -0.00050 0.00000 0.00148 0.00148 2.94406 R21 4.86503 -0.00250 0.00000 0.00289 0.00302 4.86805 R22 2.07340 0.00000 0.00000 -0.00045 -0.00045 2.07295 R23 2.06703 -0.00080 0.00000 -0.00193 -0.00188 2.06515 R24 4.86501 -0.00250 0.00000 0.00087 0.00100 4.86601 R25 2.64474 0.00007 0.00000 -0.00002 -0.00007 2.64467 R26 2.64473 0.00007 0.00000 -0.00081 -0.00086 2.64387 R27 2.80874 0.00033 0.00000 -0.00337 -0.00338 2.80536 R28 2.27009 0.00003 0.00000 0.00107 0.00107 2.27116 R29 2.80874 0.00033 0.00000 -0.00199 -0.00200 2.80674 R30 2.27008 0.00004 0.00000 0.00092 0.00092 2.27100 R31 2.73296 0.00133 0.00000 -0.02559 -0.02572 2.70724 R32 2.04772 0.00232 0.00000 0.00138 0.00138 2.04910 R33 2.04772 0.00232 0.00000 0.00148 0.00150 2.04922 A1 2.06366 -0.00075 0.00000 0.00979 0.00934 2.07300 A2 2.02750 -0.00031 0.00000 0.01702 0.01638 2.04388 A3 1.57303 0.00041 0.00000 -0.01427 -0.01416 1.55887 A4 2.01071 -0.00061 0.00000 0.00698 0.00641 2.01712 A5 1.47708 0.00061 0.00000 -0.01081 -0.01075 1.46633 A6 1.78769 0.00051 0.00000 -0.02127 -0.02109 1.76659 A7 2.22335 0.00144 0.00000 -0.02721 -0.02708 2.19627 A8 2.06366 -0.00075 0.00000 0.00976 0.00920 2.07286 A9 2.02750 -0.00031 0.00000 0.01847 0.01776 2.04526 A10 1.57304 0.00041 0.00000 -0.01444 -0.01433 1.55870 A11 2.01071 -0.00061 0.00000 0.00778 0.00714 2.01785 A12 1.47708 0.00062 0.00000 -0.01063 -0.01058 1.46650 A13 1.78768 0.00051 0.00000 -0.02426 -0.02406 1.76363 A14 2.22334 0.00144 0.00000 -0.03083 -0.03068 2.19267 A15 2.04958 -0.00046 0.00000 0.00806 0.00787 2.05745 A16 2.10252 0.00059 0.00000 0.00007 0.00066 2.10318 A17 2.11468 -0.00022 0.00000 -0.00889 -0.00929 2.10540 A18 1.58466 0.00023 0.00000 -0.00533 -0.00533 1.57933 A19 2.07953 0.00077 0.00000 -0.02051 -0.02071 2.05882 A20 2.04958 -0.00046 0.00000 0.00828 0.00809 2.05767 A21 2.10252 0.00059 0.00000 0.00016 0.00072 2.10323 A22 2.11469 -0.00022 0.00000 -0.00908 -0.00944 2.10525 A23 1.58465 0.00023 0.00000 -0.00269 -0.00266 1.58200 A24 2.07953 0.00077 0.00000 -0.02139 -0.02159 2.05794 A25 1.92942 0.00050 0.00000 0.00289 0.00299 1.93241 A26 1.86822 0.00000 0.00000 -0.00378 -0.00372 1.86450 A27 1.95300 -0.00034 0.00000 0.00585 0.00564 1.95863 A28 1.84868 -0.00050 0.00000 -0.00159 -0.00160 1.84708 A29 1.94750 0.00021 0.00000 -0.00121 -0.00118 1.94632 A30 1.91230 0.00011 0.00000 -0.00280 -0.00278 1.90953 A31 1.81617 -0.00133 0.00000 0.01746 0.01746 1.83363 A32 1.95300 -0.00034 0.00000 0.00666 0.00643 1.95944 A33 1.86822 0.00000 0.00000 -0.00439 -0.00431 1.86390 A34 1.92941 0.00050 0.00000 0.00414 0.00426 1.93367 A35 1.91231 0.00011 0.00000 -0.00472 -0.00469 1.90762 A36 1.94750 0.00021 0.00000 0.00009 0.00006 1.94756 A37 1.84868 -0.00050 0.00000 -0.00266 -0.00266 1.84602 A38 1.81618 -0.00134 0.00000 0.01779 0.01779 1.83397 A39 1.91238 0.00004 0.00000 -0.00510 -0.00521 1.90717 A40 1.51249 -0.00018 0.00000 0.00279 0.00288 1.51537 A41 1.55120 -0.00009 0.00000 0.01053 0.01045 1.56165 A42 1.60768 0.00035 0.00000 -0.00205 -0.00207 1.60561 A43 1.89243 0.00020 0.00000 0.00031 0.00033 1.89276 A44 2.11797 -0.00002 0.00000 -0.00095 -0.00096 2.11701 A45 2.27223 -0.00018 0.00000 0.00103 0.00096 2.27318 A46 1.51247 -0.00018 0.00000 0.00253 0.00259 1.51506 A47 1.55120 -0.00009 0.00000 0.00946 0.00939 1.56060 A48 1.60769 0.00035 0.00000 -0.00113 -0.00114 1.60655 A49 1.89243 0.00020 0.00000 0.00030 0.00030 1.89273 A50 2.11796 -0.00001 0.00000 -0.00039 -0.00041 2.11755 A51 2.27223 -0.00018 0.00000 0.00048 0.00042 2.27266 A52 1.80064 0.00036 0.00000 -0.01155 -0.01162 1.78903 A53 1.87197 0.00022 0.00000 -0.00458 -0.00460 1.86737 A54 0.84731 0.00116 0.00000 -0.01729 -0.01722 0.83009 A55 2.33576 0.00110 0.00000 -0.02293 -0.02300 2.31276 A56 1.55694 -0.00023 0.00000 0.00293 0.00291 1.55985 A57 1.52240 0.00042 0.00000 -0.01862 -0.01847 1.50393 A58 1.63202 0.00010 0.00000 -0.00613 -0.00630 1.62572 A59 2.30484 0.00087 0.00000 -0.01331 -0.01321 2.29163 A60 1.43660 0.00025 0.00000 -0.01977 -0.01968 1.41693 A61 1.85749 -0.00025 0.00000 0.00384 0.00381 1.86130 A62 2.03287 -0.00041 0.00000 0.01319 0.01251 2.04538 A63 2.14238 -0.00033 0.00000 0.01458 0.01428 2.15666 A64 1.80064 0.00036 0.00000 -0.01123 -0.01129 1.78935 A65 1.87197 0.00022 0.00000 -0.00176 -0.00177 1.87019 A66 0.84731 0.00116 0.00000 -0.01563 -0.01558 0.83173 A67 2.33576 0.00110 0.00000 -0.02146 -0.02156 2.31420 A68 1.55694 -0.00023 0.00000 0.00509 0.00507 1.56201 A69 1.52240 0.00042 0.00000 -0.01792 -0.01781 1.50459 A70 1.63201 0.00010 0.00000 -0.00663 -0.00677 1.62523 A71 2.30484 0.00087 0.00000 -0.00965 -0.00956 2.29527 A72 1.43661 0.00025 0.00000 -0.01894 -0.01886 1.41775 A73 1.85749 -0.00025 0.00000 0.00308 0.00308 1.86057 A74 2.03287 -0.00041 0.00000 0.01193 0.01135 2.04422 A75 2.14238 -0.00033 0.00000 0.01331 0.01308 2.15547 D1 -3.01863 -0.00128 0.00000 0.01218 0.01219 -3.00644 D2 -0.06842 -0.00186 0.00000 0.00752 0.00753 -0.06089 D3 0.76231 0.00154 0.00000 -0.04291 -0.04325 0.71906 D4 -2.57066 0.00096 0.00000 -0.04757 -0.04791 -2.61857 D5 -1.55305 -0.00032 0.00000 -0.00835 -0.00846 -1.56151 D6 1.39716 -0.00090 0.00000 -0.01301 -0.01311 1.38405 D7 -2.90389 -0.00192 0.00000 0.03408 0.03439 -2.86950 D8 1.37362 -0.00158 0.00000 0.03659 0.03683 1.41044 D9 -0.72163 -0.00152 0.00000 0.03901 0.03933 -0.68230 D10 0.85762 0.00087 0.00000 -0.02021 -0.02020 0.83743 D11 -1.14805 0.00121 0.00000 -0.01771 -0.01777 -1.16581 D12 3.03989 0.00128 0.00000 -0.01528 -0.01526 3.02463 D13 -1.04046 -0.00079 0.00000 0.00693 0.00693 -1.03353 D14 -3.04614 -0.00045 0.00000 0.00944 0.00937 -3.03677 D15 1.14181 -0.00039 0.00000 0.01187 0.01187 1.15367 D16 -0.94478 -0.00041 0.00000 0.00698 0.00698 -0.93779 D17 -2.95045 -0.00007 0.00000 0.00949 0.00941 -2.94104 D18 1.23749 -0.00001 0.00000 0.01191 0.01191 1.24941 D19 0.87377 -0.00009 0.00000 -0.00649 -0.00641 0.86735 D20 -1.08335 -0.00005 0.00000 -0.00442 -0.00436 -1.08771 D21 3.01863 0.00128 0.00000 -0.01515 -0.01517 3.00346 D22 0.06842 0.00186 0.00000 -0.00981 -0.00981 0.05860 D23 -0.76231 -0.00155 0.00000 0.04362 0.04400 -0.71831 D24 2.57066 -0.00096 0.00000 0.04896 0.04935 2.62002 D25 1.55305 0.00032 0.00000 0.00525 0.00535 1.55840 D26 -1.39716 0.00090 0.00000 0.01060 0.01071 -1.38645 D27 0.72163 0.00152 0.00000 -0.04377 -0.04413 0.67750 D28 -1.37362 0.00158 0.00000 -0.03907 -0.03936 -1.41298 D29 2.90389 0.00192 0.00000 -0.03560 -0.03597 2.86792 D30 -3.03989 -0.00128 0.00000 0.01378 0.01378 -3.02611 D31 1.14805 -0.00121 0.00000 0.01847 0.01855 1.16660 D32 -0.85762 -0.00087 0.00000 0.02195 0.02193 -0.83569 D33 -1.14180 0.00039 0.00000 -0.01486 -0.01484 -1.15664 D34 3.04614 0.00045 0.00000 -0.01017 -0.01007 3.03606 D35 1.04046 0.00079 0.00000 -0.00669 -0.00669 1.03378 D36 -1.23749 0.00000 0.00000 -0.01484 -0.01485 -1.25234 D37 2.95044 0.00007 0.00000 -0.01015 -0.01008 2.94036 D38 0.94477 0.00041 0.00000 -0.00667 -0.00670 0.93807 D39 -0.87376 0.00009 0.00000 0.00787 0.00780 -0.86595 D40 1.08337 0.00005 0.00000 0.00544 0.00539 1.08876 D41 0.00000 0.00000 0.00000 0.00051 0.00053 0.00053 D42 -2.94880 0.00049 0.00000 0.00411 0.00401 -2.94479 D43 -0.76217 0.00153 0.00000 -0.02869 -0.02872 -0.79089 D44 2.94880 -0.00049 0.00000 -0.00382 -0.00368 2.94513 D45 0.00000 0.00000 0.00000 -0.00021 -0.00020 -0.00020 D46 2.18663 0.00104 0.00000 -0.03301 -0.03293 2.15371 D47 0.76216 -0.00153 0.00000 0.02979 0.02982 0.79198 D48 -2.18664 -0.00104 0.00000 0.03340 0.03330 -2.15334 D49 0.00000 0.00000 0.00000 0.00059 0.00057 0.00057 D50 -2.70474 -0.00029 0.00000 0.00300 0.00289 -2.70186 D51 -1.95920 0.00018 0.00000 -0.00100 -0.00092 -1.96013 D52 0.00001 0.00000 0.00000 -0.00112 -0.00110 -0.00109 D53 2.14400 -0.00033 0.00000 0.01419 0.01397 2.15798 D54 1.36378 -0.00052 0.00000 0.02661 0.02632 1.39010 D55 2.10933 -0.00005 0.00000 0.02261 0.02251 2.13183 D56 -2.21465 -0.00023 0.00000 0.02249 0.02233 -2.19232 D57 -0.07065 -0.00057 0.00000 0.03780 0.03740 -0.03325 D58 2.70474 0.00029 0.00000 -0.00439 -0.00428 2.70046 D59 1.95922 -0.00018 0.00000 0.00044 0.00036 1.95958 D60 0.00001 0.00000 0.00000 -0.00112 -0.00110 -0.00109 D61 -2.14399 0.00033 0.00000 -0.01497 -0.01475 -2.15874 D62 -1.36378 0.00052 0.00000 -0.02674 -0.02647 -1.39026 D63 -2.10931 0.00005 0.00000 -0.02190 -0.02183 -2.13114 D64 2.21466 0.00023 0.00000 -0.02346 -0.02329 2.19137 D65 0.07067 0.00057 0.00000 -0.03732 -0.03694 0.03373 D66 0.73007 -0.00046 0.00000 0.01705 0.01694 0.74701 D67 2.74798 -0.00049 0.00000 0.01315 0.01316 2.76115 D68 -1.45532 -0.00055 0.00000 0.00814 0.00820 -1.44712 D69 0.00000 0.00000 0.00000 0.00350 0.00350 0.00350 D70 2.06926 -0.00014 0.00000 -0.00088 -0.00093 2.06832 D71 -2.17223 -0.00056 0.00000 -0.00705 -0.00708 -2.17931 D72 2.17222 0.00056 0.00000 0.01081 0.01083 2.18306 D73 -2.04170 0.00042 0.00000 0.00644 0.00640 -2.03530 D74 0.00000 0.00000 0.00000 0.00026 0.00025 0.00025 D75 -2.06926 0.00014 0.00000 0.00638 0.00644 -2.06282 D76 0.00000 0.00000 0.00000 0.00200 0.00200 0.00200 D77 2.04170 -0.00042 0.00000 -0.00417 -0.00415 2.03755 D78 1.78842 -0.00009 0.00000 0.00155 0.00152 1.78994 D79 -0.10585 -0.00030 0.00000 0.00200 0.00192 -0.10393 D80 -2.37788 -0.00012 0.00000 0.00123 0.00118 -2.37669 D81 -0.73008 0.00046 0.00000 -0.01991 -0.01981 -0.74988 D82 1.45531 0.00055 0.00000 -0.00805 -0.00812 1.44719 D83 -2.74800 0.00049 0.00000 -0.01533 -0.01536 -2.76335 D84 -1.78840 0.00008 0.00000 -0.00059 -0.00054 -1.78894 D85 0.10587 0.00030 0.00000 -0.00111 -0.00099 0.10488 D86 2.37789 0.00012 0.00000 0.00024 0.00031 2.37819 D87 1.67905 0.00020 0.00000 -0.00313 -0.00318 1.67587 D88 0.14840 0.00037 0.00000 -0.01518 -0.01516 0.13324 D89 -3.02565 0.00049 0.00000 -0.00379 -0.00380 -3.02946 D90 -1.67905 -0.00020 0.00000 0.00329 0.00332 -1.67572 D91 -0.14840 -0.00037 0.00000 0.01410 0.01410 -0.13431 D92 3.02565 -0.00049 0.00000 0.00304 0.00306 3.02871 D93 0.37595 0.00032 0.00000 -0.00516 -0.00525 0.37071 D94 0.24512 0.00003 0.00000 -0.00119 -0.00131 0.24381 D95 0.77960 0.00094 0.00000 -0.01302 -0.01298 0.76662 D96 -1.59178 0.00002 0.00000 0.00329 0.00327 -1.58851 D97 2.23090 0.00127 0.00000 -0.03810 -0.03831 2.19259 D98 1.87873 0.00009 0.00000 0.00130 0.00127 1.88001 D99 1.74790 -0.00020 0.00000 0.00527 0.00521 1.75311 D100 2.28238 0.00071 0.00000 -0.00655 -0.00646 2.27592 D101 -0.08900 -0.00021 0.00000 0.00975 0.00979 -0.07921 D102 -2.54951 0.00104 0.00000 -0.03164 -0.03179 -2.58130 D103 -1.22657 -0.00005 0.00000 -0.01138 -0.01139 -1.23796 D104 -1.35740 -0.00035 0.00000 -0.00741 -0.00746 -1.36486 D105 -0.82292 0.00057 0.00000 -0.01923 -0.01912 -0.84205 D106 3.08888 -0.00035 0.00000 -0.00293 -0.00287 3.08601 D107 0.62837 0.00089 0.00000 -0.04432 -0.04445 0.58392 D108 -0.37596 -0.00032 0.00000 0.00441 0.00446 -0.37150 D109 -0.24514 -0.00003 0.00000 0.00018 0.00031 -0.24484 D110 -0.77961 -0.00094 0.00000 0.01169 0.01165 -0.76795 D111 1.59177 -0.00002 0.00000 -0.00107 -0.00106 1.59071 D112 -2.23091 -0.00127 0.00000 0.03610 0.03628 -2.19463 D113 -1.87872 -0.00009 0.00000 -0.00142 -0.00141 -1.88013 D114 -1.74790 0.00020 0.00000 -0.00565 -0.00556 -1.75347 D115 -2.28237 -0.00071 0.00000 0.00586 0.00579 -2.27658 D116 0.08901 0.00021 0.00000 -0.00690 -0.00693 0.08208 D117 2.54952 -0.00104 0.00000 0.03027 0.03041 2.57993 D118 1.22658 0.00005 0.00000 0.01093 0.01092 1.23750 D119 1.35740 0.00035 0.00000 0.00669 0.00676 1.36416 D120 0.82294 -0.00057 0.00000 0.01821 0.01811 0.84105 D121 -3.08887 0.00035 0.00000 0.00545 0.00540 -3.08348 D122 -0.62836 -0.00089 0.00000 0.04262 0.04273 -0.58563 D123 -0.00001 0.00000 0.00000 -0.00045 -0.00043 -0.00044 D124 0.45364 0.00063 0.00000 -0.00859 -0.00861 0.44502 D125 0.01236 0.00006 0.00000 -0.00127 -0.00125 0.01111 D126 -1.91803 -0.00039 0.00000 0.01165 0.01173 -1.90629 D127 1.95794 0.00099 0.00000 -0.02740 -0.02738 1.93056 D128 -0.45365 -0.00063 0.00000 0.00870 0.00873 -0.44492 D129 0.00000 0.00000 0.00000 0.00056 0.00055 0.00055 D130 -0.44128 -0.00056 0.00000 0.00788 0.00791 -0.43337 D131 -2.37167 -0.00102 0.00000 0.02080 0.02090 -2.35077 D132 1.50430 0.00036 0.00000 -0.01824 -0.01822 1.48608 D133 -0.01239 -0.00006 0.00000 -0.00002 -0.00002 -0.01241 D134 0.44126 0.00056 0.00000 -0.00816 -0.00820 0.43306 D135 -0.00002 0.00000 0.00000 -0.00084 -0.00084 -0.00086 D136 -1.93040 -0.00045 0.00000 0.01208 0.01215 -1.91826 D137 1.94556 0.00093 0.00000 -0.02697 -0.02697 1.91860 D138 1.91802 0.00039 0.00000 -0.01378 -0.01386 1.90416 D139 2.37166 0.00102 0.00000 -0.02192 -0.02204 2.34963 D140 1.93038 0.00045 0.00000 -0.01460 -0.01467 1.91571 D141 0.00000 0.00000 0.00000 -0.00168 -0.00169 -0.00169 D142 -2.40722 0.00138 0.00000 -0.04073 -0.04080 -2.44802 D143 -1.95796 -0.00099 0.00000 0.02979 0.02981 -1.92815 D144 -1.50431 -0.00036 0.00000 0.02165 0.02163 -1.48268 D145 -1.94559 -0.00093 0.00000 0.02897 0.02899 -1.91660 D146 2.40721 -0.00138 0.00000 0.04189 0.04198 2.44919 D147 -0.00001 0.00000 0.00000 0.00285 0.00286 0.00286 Item Value Threshold Converged? Maximum Force 0.008155 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.070351 0.001800 NO RMS Displacement 0.011615 0.001200 NO Predicted change in Energy= 5.592357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365999 -1.353518 0.079133 2 6 0 -1.369073 1.354329 0.080074 3 6 0 -2.365884 0.689245 -0.683370 4 6 0 -2.364351 -0.688962 -0.684300 5 1 0 -1.270296 -2.432516 -0.010915 6 1 0 -1.273891 2.433310 -0.010655 7 1 0 -2.984193 1.243168 -1.386060 8 1 0 -2.981606 -1.243161 -1.387660 9 6 0 -1.044507 -0.778696 1.447950 10 1 0 -0.099898 -1.179910 1.823656 11 1 0 -1.818408 -1.142479 2.134869 12 6 0 -1.043638 0.779234 1.447354 13 1 0 -1.816341 1.142460 2.136062 14 1 0 -0.099004 1.180921 1.822313 15 8 0 2.067869 -0.000688 0.373768 16 6 0 1.495490 1.140666 -0.199195 17 6 0 1.495174 -1.141560 -0.198807 18 6 0 0.366183 0.716082 -1.064200 19 8 0 1.909920 2.240361 0.052507 20 6 0 0.364564 -0.716528 -1.063140 21 8 0 1.909143 -2.241518 0.052102 22 1 0 0.164344 1.315208 -1.945163 23 1 0 0.163718 -1.315461 -1.944540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.707848 0.000000 3 C 2.398763 1.420850 0.000000 4 C 1.421679 2.397891 1.378208 0.000000 5 H 1.086971 3.789226 3.376078 2.165730 0.000000 6 H 3.789012 1.086965 2.164892 3.375127 4.865828 7 H 3.392362 2.184151 1.087616 2.147044 4.282420 8 H 2.184914 3.391380 2.146936 1.087592 2.497714 9 C 1.519025 2.554647 2.905756 2.509289 2.216842 10 H 2.162524 3.327649 3.861815 3.414472 2.510877 11 H 2.115481 3.264679 3.405498 2.907136 2.563008 12 C 2.554325 1.518584 2.509267 2.905827 3.534581 13 H 3.265527 2.114715 2.908023 3.407178 4.205726 14 H 3.326760 2.162994 3.414519 3.861524 4.217770 15 O 3.702487 3.706063 4.609959 4.608450 4.147906 16 C 3.806118 2.886064 3.917706 4.298981 4.522461 17 C 2.882445 3.809350 4.300514 3.916182 3.057728 18 C 2.931025 2.174359 2.758612 3.094235 3.701506 19 O 4.862953 3.396706 4.607600 5.233852 5.652750 20 C 2.169192 2.932726 3.094475 2.755224 2.593176 21 O 3.393499 4.865963 5.235089 4.606026 3.185795 22 H 3.682639 2.540568 2.895861 3.464214 4.454767 23 H 2.537073 3.684602 3.465298 2.893414 2.653887 6 7 8 9 10 6 H 0.000000 7 H 2.496660 0.000000 8 H 4.281224 2.486331 0.000000 9 C 3.535129 3.985214 3.465367 0.000000 10 H 4.218805 4.949014 4.315181 1.092892 0.000000 11 H 4.205477 4.409910 3.710981 1.096867 1.746863 12 C 2.216930 3.465433 3.985362 1.557931 2.206919 13 H 2.562994 3.712056 4.411989 2.181757 2.904682 14 H 2.511695 4.315304 4.948687 2.207765 2.360832 15 O 4.152047 5.492495 5.490316 3.383202 2.862159 16 C 3.062018 4.635377 5.209555 3.584498 3.467313 17 C 4.525795 5.211643 4.633061 3.048518 2.576059 18 C 2.597821 3.406821 3.892422 3.245814 3.485933 19 O 3.190278 5.197712 6.175438 4.448664 4.344490 20 C 3.703207 3.893438 3.402868 2.880090 2.960411 21 O 5.655941 6.177062 5.195100 3.579426 2.881260 22 H 2.657254 3.198605 4.093051 4.166411 4.527631 23 H 4.456448 4.094854 3.195060 3.641005 3.779837 11 12 13 14 15 11 H 0.000000 12 C 2.183100 0.000000 13 H 2.284940 1.096960 0.000000 14 H 2.907272 1.092832 1.746186 0.000000 15 O 4.416822 3.382653 4.415830 2.861786 0.000000 16 C 4.652153 3.047775 4.052364 2.574981 1.399497 17 C 4.052884 3.583973 4.651289 3.467022 1.399074 18 C 4.296595 2.880883 3.897035 2.960478 2.340352 19 O 5.447960 3.578267 4.408130 2.879305 2.269462 20 C 3.895389 3.243905 4.295006 3.484400 2.340594 21 O 4.409131 4.448661 5.447332 4.345042 2.269357 22 H 5.159283 3.640833 4.539753 3.779056 3.276039 23 H 4.538758 4.165382 5.158810 4.526603 3.275511 16 17 18 19 20 16 C 0.000000 17 C 2.282225 0.000000 18 C 1.484534 2.339735 0.000000 19 O 1.201847 3.416512 2.439997 0.000000 20 C 2.339778 1.485262 1.432611 3.517952 0.000000 21 O 3.416640 1.201763 3.517706 4.481879 2.440304 22 H 2.202458 3.294932 1.084337 2.809560 2.223962 23 H 3.294299 2.202409 2.223321 4.436360 1.084402 21 22 23 21 O 0.000000 22 H 4.436631 0.000000 23 H 2.809034 2.630670 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 -1.366356 -1.354367 0.071814 2 6 0 -1.371388 1.353476 0.072197 3 6 0 -2.363632 0.687523 -0.696421 4 6 0 -2.361100 -0.690683 -0.697067 5 1 0 -1.269396 -2.433314 -0.017508 6 1 0 -1.276502 2.432509 -0.018239 7 1 0 -2.978583 1.240862 -1.402510 8 1 0 -2.974194 -1.245466 -1.403600 9 6 0 -1.052585 -0.779046 1.442211 10 1 0 -0.109705 -1.179503 1.823030 11 1 0 -1.829877 -1.143253 2.125064 12 6 0 -1.052837 0.778885 1.441308 13 1 0 -1.829465 1.141687 2.125812 14 1 0 -0.110506 1.181328 1.821221 15 8 0 2.064915 0.001001 0.384492 16 6 0 1.494777 1.141828 -0.191744 17 6 0 1.496106 -1.140397 -0.190902 18 6 0 0.370407 0.716259 -1.062677 19 8 0 1.907065 2.241872 0.061945 20 6 0 0.369817 -0.716352 -1.061339 21 8 0 1.909524 -2.240007 0.062432 22 1 0 0.172839 1.315067 -1.944824 23 1 0 0.174108 -1.315602 -1.943679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2101535 0.8510964 0.6542460 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9552796350 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682176133 A.U. after 16 cycles Convg = 0.3264D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012502432 0.005730968 -0.009435997 2 6 0.012825201 -0.005410278 -0.009259233 3 6 0.000461555 0.002240191 0.000883792 4 6 0.000548298 -0.002532401 0.001155182 5 1 0.000072090 -0.000367187 -0.000151909 6 1 0.000116403 0.000368367 -0.000082013 7 1 0.000674936 0.000119429 -0.000361943 8 1 0.000670247 -0.000148019 -0.000364763 9 6 0.000264256 0.000565736 -0.000684252 10 1 0.000485225 -0.000380661 0.000090124 11 1 -0.000240142 -0.000175100 0.000217983 12 6 -0.000274233 -0.000569396 -0.000200043 13 1 -0.000230348 0.000273196 0.000215181 14 1 0.000573070 0.000326918 -0.000026937 15 8 -0.001097828 -0.000002789 0.000368119 16 6 -0.000165373 0.000786954 -0.000275977 17 6 -0.000334346 -0.000659922 -0.000310987 18 6 -0.012583822 0.002959976 0.007578145 19 8 -0.000268843 -0.000058261 0.000051230 20 6 -0.012424471 -0.003033510 0.007561360 21 8 -0.000234328 -0.000017686 0.000075394 22 1 -0.000669943 -0.000172789 0.001473959 23 1 -0.000670036 0.000156263 0.001483588 ------------------------------------------------------------------- Cartesian Forces: Max 0.012825201 RMS 0.003862038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005338772 RMS 0.000849988 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01728 0.00158 0.01188 0.01727 0.01775 Eigenvalues --- 0.02220 0.02228 0.02417 0.02605 0.02624 Eigenvalues --- 0.02837 0.02989 0.03123 0.03220 0.03319 Eigenvalues --- 0.03453 0.03517 0.03685 0.03768 0.04402 Eigenvalues --- 0.04784 0.04955 0.05052 0.05580 0.06023 Eigenvalues --- 0.06274 0.06276 0.07131 0.07271 0.08034 Eigenvalues --- 0.08300 0.09256 0.09337 0.10352 0.10402 Eigenvalues --- 0.12538 0.13618 0.16295 0.17581 0.17614 Eigenvalues --- 0.20640 0.21108 0.24576 0.26675 0.26819 Eigenvalues --- 0.27755 0.27792 0.29027 0.29923 0.30781 Eigenvalues --- 0.30797 0.32174 0.32319 0.33822 0.33994 Eigenvalues --- 0.33994 0.35114 0.35114 0.40973 0.43297 Eigenvalues --- 0.45816 1.04183 1.04186 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 0.37784 0.37519 0.25163 0.24812 0.21991 R5 R13 R15 D4 D24 1 0.21869 0.17450 0.16969 -0.11323 0.11297 RFO step: Lambda0=6.002761508D-03 Lambda=-9.36713178D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.01345719 RMS(Int)= 0.00043443 Iteration 2 RMS(Cart)= 0.00034351 RMS(Int)= 0.00027410 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68658 -0.00023 0.00000 -0.03144 -0.03143 2.65515 R2 2.05408 0.00140 0.00000 0.00027 0.00028 2.05436 R3 2.87054 0.00033 0.00000 -0.00669 -0.00668 2.86386 R4 4.09918 -0.00534 0.00000 0.13954 0.13912 4.23830 R5 4.79437 -0.00378 0.00000 0.06050 0.06033 4.85470 R6 2.68502 0.00008 0.00000 -0.02947 -0.02951 2.65550 R7 2.05407 0.00138 0.00000 0.00038 0.00039 2.05446 R8 2.86971 0.00032 0.00000 -0.00598 -0.00605 2.86366 R9 4.10894 -0.00534 0.00000 0.12938 0.12901 4.23796 R10 4.80098 -0.00378 0.00000 0.05222 0.05205 4.85303 R11 2.60444 0.00087 0.00000 0.02102 0.02140 2.62584 R12 2.05530 -0.00009 0.00000 -0.00012 -0.00012 2.05518 R13 5.21302 -0.00360 0.00000 0.04268 0.04307 5.25609 R14 2.05525 -0.00007 0.00000 -0.00002 -0.00002 2.05523 R15 5.20662 -0.00362 0.00000 0.04528 0.04571 5.25233 R16 4.90039 -0.00269 0.00000 0.10519 0.10493 5.00532 R17 4.90917 -0.00268 0.00000 0.09824 0.09798 5.00715 R18 2.06527 -0.00024 0.00000 -0.00028 -0.00020 2.06507 R19 2.07278 0.00036 0.00000 0.00146 0.00146 2.07424 R20 2.94406 -0.00032 0.00000 0.00172 0.00175 2.94582 R21 4.86805 -0.00202 0.00000 -0.02025 -0.01995 4.84809 R22 2.07295 0.00039 0.00000 0.00164 0.00164 2.07459 R23 2.06515 -0.00021 0.00000 -0.00011 -0.00002 2.06513 R24 4.86601 -0.00197 0.00000 -0.02647 -0.02618 4.83982 R25 2.64467 -0.00011 0.00000 -0.00011 -0.00020 2.64446 R26 2.64387 -0.00009 0.00000 -0.00030 -0.00040 2.64347 R27 2.80536 -0.00021 0.00000 -0.00560 -0.00558 2.79978 R28 2.27116 -0.00014 0.00000 0.00074 0.00074 2.27190 R29 2.80674 -0.00028 0.00000 -0.00574 -0.00573 2.80101 R30 2.27100 -0.00005 0.00000 0.00086 0.00086 2.27187 R31 2.70724 0.00025 0.00000 -0.03223 -0.03254 2.67471 R32 2.04910 0.00063 0.00000 -0.00339 -0.00329 2.04581 R33 2.04922 0.00064 0.00000 -0.00345 -0.00335 2.04587 A1 2.07300 -0.00066 0.00000 0.00959 0.00896 2.08196 A2 2.04388 0.00006 0.00000 0.02103 0.01996 2.06383 A3 1.55887 0.00024 0.00000 -0.02116 -0.02093 1.53794 A4 2.01712 -0.00037 0.00000 0.00713 0.00634 2.02346 A5 1.46633 0.00041 0.00000 -0.01077 -0.01060 1.45573 A6 1.76659 0.00036 0.00000 -0.02721 -0.02691 1.73969 A7 2.19627 0.00082 0.00000 -0.03253 -0.03247 2.16380 A8 2.07286 -0.00058 0.00000 0.00881 0.00834 2.08120 A9 2.04526 0.00000 0.00000 0.01986 0.01889 2.06415 A10 1.55870 0.00020 0.00000 -0.01936 -0.01911 1.53959 A11 2.01785 -0.00038 0.00000 0.00563 0.00498 2.02283 A12 1.46650 0.00043 0.00000 -0.00993 -0.00979 1.45672 A13 1.76363 0.00041 0.00000 -0.02512 -0.02484 1.73878 A14 2.19267 0.00087 0.00000 -0.02970 -0.02966 2.16301 A15 2.05745 -0.00045 0.00000 0.00872 0.00844 2.06589 A16 2.10318 0.00030 0.00000 0.00053 0.00147 2.10465 A17 2.10540 0.00005 0.00000 -0.01209 -0.01285 2.09254 A18 1.57933 -0.00004 0.00000 -0.00417 -0.00417 1.57516 A19 2.05882 0.00022 0.00000 -0.03418 -0.03457 2.02425 A20 2.05767 -0.00051 0.00000 0.00898 0.00869 2.06636 A21 2.10323 0.00034 0.00000 0.00019 0.00123 2.10446 A22 2.10525 0.00006 0.00000 -0.01192 -0.01276 2.09249 A23 1.58200 -0.00007 0.00000 -0.00622 -0.00626 1.57573 A24 2.05794 0.00023 0.00000 -0.03419 -0.03460 2.02333 A25 1.93241 0.00025 0.00000 0.00128 0.00136 1.93378 A26 1.86450 -0.00001 0.00000 -0.00546 -0.00539 1.85911 A27 1.95863 -0.00021 0.00000 0.00739 0.00715 1.96579 A28 1.84708 -0.00039 0.00000 -0.00462 -0.00456 1.84252 A29 1.94632 0.00021 0.00000 0.00363 0.00358 1.94990 A30 1.90953 0.00012 0.00000 -0.00348 -0.00345 1.90607 A31 1.83363 -0.00103 0.00000 0.01726 0.01717 1.85080 A32 1.95944 -0.00032 0.00000 0.00677 0.00648 1.96592 A33 1.86390 0.00002 0.00000 -0.00519 -0.00513 1.85877 A34 1.93367 0.00023 0.00000 0.00076 0.00087 1.93454 A35 1.90762 0.00021 0.00000 -0.00182 -0.00178 1.90584 A36 1.94756 0.00022 0.00000 0.00329 0.00330 1.95086 A37 1.84602 -0.00038 0.00000 -0.00501 -0.00498 1.84104 A38 1.83397 -0.00101 0.00000 0.01834 0.01828 1.85225 A39 1.90717 0.00010 0.00000 -0.00383 -0.00397 1.90320 A40 1.51537 -0.00030 0.00000 -0.00525 -0.00517 1.51020 A41 1.56165 0.00021 0.00000 0.01536 0.01529 1.57694 A42 1.60561 0.00004 0.00000 -0.00547 -0.00550 1.60011 A43 1.89276 -0.00009 0.00000 -0.00331 -0.00324 1.88951 A44 2.11701 0.00021 0.00000 0.00213 0.00211 2.11912 A45 2.27318 -0.00012 0.00000 0.00129 0.00123 2.27441 A46 1.51506 -0.00030 0.00000 -0.00493 -0.00483 1.51023 A47 1.56060 0.00021 0.00000 0.01529 0.01523 1.57583 A48 1.60655 0.00005 0.00000 -0.00542 -0.00545 1.60110 A49 1.89273 -0.00003 0.00000 -0.00320 -0.00312 1.88961 A50 2.11755 0.00018 0.00000 0.00217 0.00216 2.11971 A51 2.27266 -0.00015 0.00000 0.00115 0.00107 2.27372 A52 1.78903 0.00005 0.00000 -0.01646 -0.01652 1.77250 A53 1.86737 0.00020 0.00000 -0.00124 -0.00132 1.86605 A54 0.83009 0.00067 0.00000 -0.01494 -0.01493 0.81516 A55 2.31276 0.00046 0.00000 -0.02535 -0.02557 2.28719 A56 1.55985 0.00003 0.00000 0.00516 0.00518 1.56502 A57 1.50393 0.00018 0.00000 -0.02710 -0.02685 1.47709 A58 1.62572 -0.00017 0.00000 -0.01173 -0.01195 1.61378 A59 2.29163 0.00068 0.00000 -0.00923 -0.00914 2.28249 A60 1.41693 0.00005 0.00000 -0.03061 -0.03041 1.38652 A61 1.86130 0.00000 0.00000 0.00544 0.00544 1.86674 A62 2.04538 -0.00031 0.00000 0.01182 0.01059 2.05597 A63 2.15666 -0.00017 0.00000 0.02044 0.02004 2.17670 A64 1.78935 0.00009 0.00000 -0.01666 -0.01672 1.77263 A65 1.87019 0.00016 0.00000 -0.00186 -0.00194 1.86826 A66 0.83173 0.00060 0.00000 -0.01597 -0.01597 0.81576 A67 2.31420 0.00043 0.00000 -0.02604 -0.02627 2.28793 A68 1.56201 0.00008 0.00000 0.00523 0.00526 1.56727 A69 1.50459 0.00016 0.00000 -0.02732 -0.02706 1.47753 A70 1.62523 -0.00013 0.00000 -0.01170 -0.01192 1.61331 A71 2.29527 0.00065 0.00000 -0.01043 -0.01033 2.28494 A72 1.41775 0.00004 0.00000 -0.03083 -0.03062 1.38713 A73 1.86057 -0.00004 0.00000 0.00546 0.00545 1.86602 A74 2.04422 -0.00029 0.00000 0.01169 0.01039 2.05461 A75 2.15547 -0.00015 0.00000 0.02169 0.02127 2.17674 D1 -3.00644 -0.00075 0.00000 0.01452 0.01452 -2.99192 D2 -0.06089 -0.00137 0.00000 -0.00249 -0.00257 -0.06345 D3 0.71906 0.00108 0.00000 -0.05453 -0.05506 0.66400 D4 -2.61857 0.00046 0.00000 -0.07154 -0.07214 -2.69071 D5 -1.56151 -0.00009 0.00000 -0.01032 -0.01034 -1.57184 D6 1.38405 -0.00071 0.00000 -0.02734 -0.02743 1.35663 D7 -2.86950 -0.00144 0.00000 0.04026 0.04083 -2.82867 D8 1.41044 -0.00111 0.00000 0.04811 0.04852 1.45896 D9 -0.68230 -0.00112 0.00000 0.05159 0.05209 -0.63021 D10 0.83743 0.00043 0.00000 -0.02721 -0.02712 0.81031 D11 -1.16581 0.00077 0.00000 -0.01936 -0.01944 -1.18525 D12 3.02463 0.00075 0.00000 -0.01588 -0.01587 3.00876 D13 -1.03353 -0.00059 0.00000 0.00076 0.00087 -1.03266 D14 -3.03677 -0.00025 0.00000 0.00861 0.00855 -3.02822 D15 1.15367 -0.00027 0.00000 0.01209 0.01212 1.16580 D16 -0.93779 -0.00035 0.00000 0.00256 0.00262 -0.93518 D17 -2.94104 -0.00002 0.00000 0.01040 0.01030 -2.93074 D18 1.24941 -0.00004 0.00000 0.01388 0.01387 1.26328 D19 0.86735 0.00000 0.00000 -0.00572 -0.00568 0.86167 D20 -1.08771 -0.00005 0.00000 -0.00404 -0.00403 -1.09174 D21 3.00346 0.00073 0.00000 -0.01086 -0.01084 2.99262 D22 0.05860 0.00134 0.00000 0.00662 0.00671 0.06531 D23 -0.71831 -0.00109 0.00000 0.05211 0.05259 -0.66572 D24 2.62002 -0.00048 0.00000 0.06959 0.07013 2.69015 D25 1.55840 0.00009 0.00000 0.01196 0.01197 1.57037 D26 -1.38645 0.00070 0.00000 0.02944 0.02951 -1.35694 D27 0.67750 0.00112 0.00000 -0.04986 -0.05030 0.62720 D28 -1.41298 0.00103 0.00000 -0.04822 -0.04856 -1.46154 D29 2.86792 0.00135 0.00000 -0.03979 -0.04028 2.82764 D30 -3.02611 -0.00072 0.00000 0.01199 0.01195 -3.01416 D31 1.16660 -0.00081 0.00000 0.01363 0.01368 1.18028 D32 -0.83569 -0.00049 0.00000 0.02206 0.02197 -0.81372 D33 -1.15664 0.00035 0.00000 -0.01381 -0.01385 -1.17049 D34 3.03606 0.00026 0.00000 -0.01217 -0.01211 3.02395 D35 1.03378 0.00058 0.00000 -0.00374 -0.00383 1.02995 D36 -1.25234 0.00011 0.00000 -0.01601 -0.01597 -1.26832 D37 2.94036 0.00002 0.00000 -0.01438 -0.01424 2.92612 D38 0.93807 0.00034 0.00000 -0.00594 -0.00595 0.93212 D39 -0.86595 -0.00003 0.00000 0.00624 0.00618 -0.85977 D40 1.08876 0.00006 0.00000 0.00491 0.00487 1.09363 D41 0.00053 -0.00002 0.00000 0.00145 0.00144 0.00197 D42 -2.94479 0.00058 0.00000 0.01706 0.01679 -2.92800 D43 -0.79089 0.00083 0.00000 -0.03428 -0.03441 -0.82529 D44 2.94513 -0.00059 0.00000 -0.01456 -0.01431 2.93082 D45 -0.00020 0.00000 0.00000 0.00105 0.00104 0.00084 D46 2.15371 0.00025 0.00000 -0.05029 -0.05016 2.10355 D47 0.79198 -0.00086 0.00000 0.03527 0.03539 0.82738 D48 -2.15334 -0.00027 0.00000 0.05088 0.05074 -2.10260 D49 0.00057 -0.00001 0.00000 -0.00046 -0.00045 0.00011 D50 -2.70186 -0.00022 0.00000 0.00473 0.00461 -2.69725 D51 -1.96013 -0.00017 0.00000 -0.00266 -0.00250 -1.96263 D52 -0.00109 0.00002 0.00000 0.00086 0.00087 -0.00022 D53 2.15798 -0.00016 0.00000 0.02250 0.02223 2.18020 D54 1.39010 -0.00033 0.00000 0.03528 0.03481 1.42490 D55 2.13183 -0.00029 0.00000 0.02789 0.02769 2.15953 D56 -2.19232 -0.00010 0.00000 0.03141 0.03107 -2.16125 D57 -0.03325 -0.00028 0.00000 0.05305 0.05243 0.01917 D58 2.70046 0.00024 0.00000 -0.00400 -0.00387 2.69659 D59 1.95958 0.00020 0.00000 0.00413 0.00399 1.96358 D60 -0.00109 0.00002 0.00000 0.00086 0.00087 -0.00022 D61 -2.15874 0.00018 0.00000 -0.02195 -0.02166 -2.18040 D62 -1.39026 0.00035 0.00000 -0.03583 -0.03533 -1.42559 D63 -2.13114 0.00031 0.00000 -0.02771 -0.02747 -2.15860 D64 2.19137 0.00013 0.00000 -0.03098 -0.03059 2.16078 D65 0.03373 0.00030 0.00000 -0.05379 -0.05312 -0.01939 D66 0.74701 -0.00030 0.00000 0.02597 0.02592 0.77293 D67 2.76115 -0.00039 0.00000 0.01762 0.01774 2.77889 D68 -1.44712 -0.00037 0.00000 0.01259 0.01275 -1.43437 D69 0.00350 -0.00005 0.00000 -0.00103 -0.00101 0.00249 D70 2.06832 -0.00008 0.00000 -0.00450 -0.00456 2.06376 D71 -2.17931 -0.00028 0.00000 -0.00983 -0.00983 -2.18914 D72 2.18306 0.00029 0.00000 0.00913 0.00916 2.19221 D73 -2.03530 0.00026 0.00000 0.00566 0.00561 -2.02970 D74 0.00025 0.00006 0.00000 0.00033 0.00034 0.00059 D75 -2.06282 0.00001 0.00000 0.00345 0.00354 -2.05928 D76 0.00200 -0.00002 0.00000 -0.00001 -0.00001 0.00199 D77 2.03755 -0.00022 0.00000 -0.00534 -0.00527 2.03228 D78 1.78994 -0.00019 0.00000 -0.00620 -0.00630 1.78364 D79 -0.10393 -0.00016 0.00000 -0.00218 -0.00233 -0.10626 D80 -2.37669 -0.00002 0.00000 -0.00382 -0.00389 -2.38058 D81 -0.74988 0.00034 0.00000 -0.02197 -0.02189 -0.77178 D82 1.44719 0.00027 0.00000 -0.01000 -0.01016 1.43702 D83 -2.76335 0.00042 0.00000 -0.01346 -0.01355 -2.77690 D84 -1.78894 0.00021 0.00000 0.00469 0.00477 -1.78417 D85 0.10488 0.00011 0.00000 0.00057 0.00069 0.10557 D86 2.37819 0.00000 0.00000 0.00235 0.00240 2.38059 D87 1.67587 0.00052 0.00000 0.01082 0.01073 1.68659 D88 0.13324 0.00039 0.00000 -0.00386 -0.00391 0.12933 D89 -3.02946 0.00038 0.00000 0.00111 0.00101 -3.02844 D90 -1.67572 -0.00051 0.00000 -0.01067 -0.01058 -1.68631 D91 -0.13431 -0.00039 0.00000 0.00404 0.00409 -0.13022 D92 3.02871 -0.00038 0.00000 -0.00121 -0.00113 3.02758 D93 0.37071 0.00024 0.00000 -0.00413 -0.00423 0.36647 D94 0.24381 0.00030 0.00000 0.00119 0.00099 0.24480 D95 0.76662 0.00068 0.00000 -0.01171 -0.01165 0.75497 D96 -1.58851 0.00001 0.00000 0.00209 0.00211 -1.58640 D97 2.19259 0.00065 0.00000 -0.05235 -0.05255 2.14004 D98 1.88001 0.00000 0.00000 -0.00443 -0.00452 1.87548 D99 1.75311 0.00006 0.00000 0.00089 0.00070 1.75381 D100 2.27592 0.00044 0.00000 -0.01201 -0.01194 2.26398 D101 -0.07921 -0.00024 0.00000 0.00179 0.00182 -0.07739 D102 -2.58130 0.00041 0.00000 -0.05265 -0.05284 -2.63414 D103 -1.23796 0.00001 0.00000 -0.00999 -0.01004 -1.24800 D104 -1.36486 0.00007 0.00000 -0.00468 -0.00481 -1.36967 D105 -0.84205 0.00045 0.00000 -0.01757 -0.01745 -0.85950 D106 3.08601 -0.00023 0.00000 -0.00377 -0.00369 3.08232 D107 0.58392 0.00042 0.00000 -0.05822 -0.05835 0.52557 D108 -0.37150 -0.00023 0.00000 0.00474 0.00487 -0.36664 D109 -0.24484 -0.00034 0.00000 -0.00101 -0.00082 -0.24565 D110 -0.76795 -0.00068 0.00000 0.01287 0.01282 -0.75513 D111 1.59071 -0.00003 0.00000 -0.00223 -0.00224 1.58847 D112 -2.19463 -0.00066 0.00000 0.05371 0.05391 -2.14072 D113 -1.88013 0.00002 0.00000 0.00472 0.00482 -1.87531 D114 -1.75347 -0.00009 0.00000 -0.00103 -0.00086 -1.75433 D115 -2.27658 -0.00043 0.00000 0.01285 0.01278 -2.26381 D116 0.08208 0.00022 0.00000 -0.00225 -0.00229 0.07980 D117 2.57993 -0.00041 0.00000 0.05369 0.05386 2.63379 D118 1.23750 0.00001 0.00000 0.01060 0.01066 1.24815 D119 1.36416 -0.00010 0.00000 0.00486 0.00498 1.36914 D120 0.84105 -0.00044 0.00000 0.01874 0.01862 0.85966 D121 -3.08348 0.00021 0.00000 0.00363 0.00355 -3.07992 D122 -0.58563 -0.00042 0.00000 0.05957 0.05970 -0.52593 D123 -0.00044 0.00002 0.00000 -0.00020 -0.00020 -0.00064 D124 0.44502 0.00036 0.00000 -0.00742 -0.00756 0.43747 D125 0.01111 0.00006 0.00000 -0.00118 -0.00120 0.00990 D126 -1.90629 -0.00013 0.00000 0.01704 0.01716 -1.88914 D127 1.93056 0.00061 0.00000 -0.03817 -0.03831 1.89225 D128 -0.44492 -0.00035 0.00000 0.00679 0.00693 -0.43799 D129 0.00055 -0.00001 0.00000 -0.00043 -0.00044 0.00011 D130 -0.43337 -0.00031 0.00000 0.00581 0.00592 -0.42745 D131 -2.35077 -0.00050 0.00000 0.02403 0.02428 -2.32649 D132 1.48608 0.00024 0.00000 -0.03118 -0.03118 1.45490 D133 -0.01241 -0.00003 0.00000 0.00053 0.00055 -0.01186 D134 0.43306 0.00031 0.00000 -0.00669 -0.00681 0.42625 D135 -0.00086 0.00001 0.00000 -0.00045 -0.00045 -0.00131 D136 -1.91826 -0.00017 0.00000 0.01777 0.01790 -1.90035 D137 1.91860 0.00057 0.00000 -0.03744 -0.03756 1.88104 D138 1.90416 0.00016 0.00000 -0.01696 -0.01707 1.88709 D139 2.34963 0.00050 0.00000 -0.02419 -0.02444 2.32519 D140 1.91571 0.00019 0.00000 -0.01795 -0.01808 1.89763 D141 -0.00169 0.00001 0.00000 0.00028 0.00028 -0.00141 D142 -2.44802 0.00075 0.00000 -0.05494 -0.05518 -2.50321 D143 -1.92815 -0.00060 0.00000 0.03734 0.03747 -1.89068 D144 -1.48268 -0.00026 0.00000 0.03012 0.03011 -1.45257 D145 -1.91660 -0.00056 0.00000 0.03636 0.03647 -1.88013 D146 2.44919 -0.00074 0.00000 0.05458 0.05482 2.50401 D147 0.00286 0.00000 0.00000 -0.00063 -0.00064 0.00222 Item Value Threshold Converged? Maximum Force 0.005339 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.071300 0.001800 NO RMS Displacement 0.013393 0.001200 NO Predicted change in Energy= 2.907429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403729 -1.363055 0.098595 2 6 0 -1.403454 1.362264 0.097749 3 6 0 -2.364330 0.694256 -0.680171 4 6 0 -2.363499 -0.695279 -0.680555 5 1 0 -1.296867 -2.440627 0.002433 6 1 0 -1.298729 2.440155 0.002197 7 1 0 -2.955903 1.236136 -1.414461 8 1 0 -2.953838 -1.237423 -1.415685 9 6 0 -1.045012 -0.779423 1.450409 10 1 0 -0.095484 -1.184852 1.808467 11 1 0 -1.804078 -1.139084 2.157003 12 6 0 -1.042958 0.779435 1.449319 13 1 0 -1.799853 1.141905 2.157095 14 1 0 -0.092486 1.183848 1.806123 15 8 0 2.063905 -0.000291 0.380872 16 6 0 1.497735 1.139513 -0.201011 17 6 0 1.497966 -1.139229 -0.201666 18 6 0 0.387787 0.708147 -1.082495 19 8 0 1.905942 2.241407 0.053097 20 6 0 0.386702 -0.707247 -1.082287 21 8 0 1.906274 -2.241515 0.050491 22 1 0 0.156674 1.324739 -1.941809 23 1 0 0.156550 -1.323795 -1.941926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725319 0.000000 3 C 2.400366 1.405232 0.000000 4 C 1.405047 2.400193 1.389535 0.000000 5 H 1.087119 3.805578 3.381259 2.156482 0.000000 6 H 3.805880 1.087173 2.156222 3.380951 4.880782 7 H 3.384431 2.170895 1.087554 2.149401 4.275344 8 H 2.170637 3.384161 2.149392 1.087583 2.490845 9 C 1.515488 2.558318 2.907181 2.507288 2.218032 10 H 2.160306 3.335437 3.856427 3.402764 2.506402 11 H 2.108906 3.264624 3.424117 2.926030 2.567771 12 C 2.558294 1.515384 2.507590 2.907743 3.539314 13 H 3.266367 2.108695 2.927303 3.427127 4.210712 14 H 3.334924 2.160789 3.403327 3.856447 4.223819 15 O 3.736481 3.736213 4.606242 4.605599 4.170521 16 C 3.843320 2.925026 3.917065 4.301809 4.546273 17 C 2.925763 3.842571 4.302088 3.916291 3.089722 18 C 2.982345 2.242630 2.781404 3.114601 3.732279 19 O 4.893683 3.424468 4.600715 5.233593 5.672917 20 C 2.242813 2.979936 3.113532 2.779413 2.648703 21 O 3.424927 4.893235 5.233610 4.599591 3.209683 22 H 3.717841 2.568113 2.888719 3.467349 4.480049 23 H 2.568996 3.716019 3.466899 2.887341 2.672128 6 7 8 9 10 6 H 0.000000 7 H 2.490543 0.000000 8 H 4.274852 2.473560 0.000000 9 C 3.539403 3.990170 3.473885 0.000000 10 H 4.225054 4.942716 4.309073 1.092787 0.000000 11 H 4.208268 4.441140 3.754427 1.097639 1.744381 12 C 2.217560 3.474070 3.990918 1.558859 2.210230 13 H 2.565183 3.755175 4.444956 2.181900 2.905204 14 H 2.507484 4.309762 4.942664 2.210943 2.368702 15 O 4.172107 5.472699 5.471367 3.378805 2.846783 16 C 3.090821 4.617000 5.190546 3.588185 3.461073 17 C 4.546982 5.191355 4.615413 3.053776 2.565501 18 C 2.649668 3.401358 3.881072 3.268239 3.489220 19 O 3.211231 5.177048 6.154432 4.448148 4.338926 20 C 3.731343 3.880732 3.398742 2.910252 2.969354 21 O 5.673835 6.154746 5.174801 3.578767 2.866016 22 H 2.672359 3.158177 4.064083 4.168776 4.519535 23 H 4.479371 4.064336 3.155773 3.639785 3.761419 11 12 13 14 15 11 H 0.000000 12 C 2.181934 0.000000 13 H 2.280993 1.097825 0.000000 14 H 2.906660 1.092820 1.743571 0.000000 15 O 4.405994 3.376707 4.403204 2.843158 0.000000 16 C 4.653409 3.050962 4.053981 2.561125 1.399389 17 C 4.057932 3.586546 4.652196 3.457953 1.398863 18 C 4.325608 2.908986 3.933047 2.966660 2.335101 19 O 5.442277 3.575305 4.400980 2.860987 2.271034 20 C 3.934336 3.265452 4.323653 3.485509 2.335301 21 O 4.406751 4.447564 5.442488 4.337095 2.270921 22 H 5.168678 3.638162 4.545595 3.758846 3.284521 23 H 4.547461 4.166886 5.168090 4.516432 3.284061 16 17 18 19 20 16 C 0.000000 17 C 2.278743 0.000000 18 C 1.481579 2.328337 0.000000 19 O 1.202236 3.414681 2.438288 0.000000 20 C 2.328426 1.482231 1.415394 3.505959 0.000000 21 O 3.414895 1.202220 3.505704 4.482922 2.438496 22 H 2.205251 3.301258 1.082599 2.807110 2.218256 23 H 3.301129 2.204987 2.218306 4.444227 1.082627 21 22 23 21 O 0.000000 22 H 4.443932 0.000000 23 H 2.805971 2.648534 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 1.403983 1.362561 0.085022 2 6 0 1.402938 -1.362757 0.082943 3 6 0 2.356695 -0.694659 -0.703612 4 6 0 2.356250 0.694876 -0.703358 5 1 0 1.296529 2.440206 -0.009650 6 1 0 1.297023 -2.440575 -0.012115 7 1 0 2.941235 -1.236367 -1.443638 8 1 0 2.939851 1.237193 -1.443722 9 6 0 1.057740 0.778412 1.439861 10 1 0 0.111709 1.183939 1.806952 11 1 0 1.823469 1.137542 2.139501 12 6 0 1.055240 -0.780444 1.438084 13 1 0 1.818608 -1.143445 2.138598 14 1 0 0.108027 -1.184758 1.803564 15 8 0 -2.061246 0.000624 0.399044 16 6 0 -1.500852 -1.139071 -0.188616 17 6 0 -1.500451 1.139671 -0.188236 18 6 0 -0.399062 -0.707609 -1.080229 19 8 0 -1.906976 -2.240968 0.068794 20 6 0 -0.397579 0.707785 -1.079389 21 8 0 -1.906079 2.241954 0.068222 22 1 0 -0.176154 -1.323873 -1.941942 23 1 0 -0.175290 1.324661 -1.940861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045566 0.8464167 0.6521684 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6750447018 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679398087 A.U. after 16 cycles Convg = 0.4196D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006011460 0.002854791 -0.005140505 2 6 0.005764726 -0.002657147 -0.005062842 3 6 0.000306675 0.002550885 0.000857947 4 6 0.000064755 -0.002574244 0.000829376 5 1 0.000205625 -0.000158859 -0.000179560 6 1 0.000283850 0.000134789 -0.000209867 7 1 0.000917544 0.000492818 -0.000398194 8 1 0.000888979 -0.000481727 -0.000377893 9 6 -0.000076671 0.000557890 0.000175330 10 1 0.000644108 -0.000097434 0.000072494 11 1 -0.000029452 -0.000046234 0.000148904 12 6 -0.000368293 -0.000468392 0.000425712 13 1 -0.000021288 -0.000026188 0.000066708 14 1 0.000681654 0.000019108 -0.000034192 15 8 -0.000232474 0.000108687 0.000953303 16 6 -0.000444054 0.000696310 0.000444292 17 6 -0.000829621 -0.000715848 0.000247377 18 6 -0.005437088 -0.000071709 0.002217081 19 8 -0.000218784 -0.000347968 0.000042098 20 6 -0.004823606 -0.000103929 0.002313539 21 8 -0.000154928 0.000297485 0.000105515 22 1 -0.001523951 0.000097459 0.001249683 23 1 -0.001609164 -0.000060545 0.001253693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006011460 RMS 0.001827077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002466315 RMS 0.000461086 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01594 0.00159 0.01198 0.01727 0.01758 Eigenvalues --- 0.02138 0.02260 0.02416 0.02639 0.02640 Eigenvalues --- 0.02862 0.02960 0.02996 0.03190 0.03301 Eigenvalues --- 0.03429 0.03448 0.03645 0.03678 0.04385 Eigenvalues --- 0.04792 0.05001 0.05067 0.05654 0.06016 Eigenvalues --- 0.06291 0.06348 0.07262 0.07295 0.07928 Eigenvalues --- 0.08404 0.09398 0.09460 0.10527 0.10608 Eigenvalues --- 0.12744 0.13800 0.16315 0.17629 0.17641 Eigenvalues --- 0.20807 0.21228 0.24748 0.26764 0.26893 Eigenvalues --- 0.27958 0.28022 0.29429 0.30179 0.31077 Eigenvalues --- 0.31130 0.32233 0.32254 0.33785 0.33994 Eigenvalues --- 0.33994 0.35114 0.35114 0.40975 0.43270 Eigenvalues --- 0.45860 1.04183 1.04186 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 0.36415 0.35789 0.24242 0.23672 0.19026 R5 R13 R15 D24 D4 1 0.18625 0.15314 0.14876 0.12980 -0.12932 RFO step: Lambda0=1.228937169D-03 Lambda=-6.04628954D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01080786 RMS(Int)= 0.00025296 Iteration 2 RMS(Cart)= 0.00019588 RMS(Int)= 0.00015717 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65515 -0.00040 0.00000 -0.02026 -0.02020 2.63496 R2 2.05436 0.00066 0.00000 0.00031 0.00036 2.05472 R3 2.86386 0.00071 0.00000 -0.00151 -0.00153 2.86232 R4 4.23830 -0.00247 0.00000 0.07973 0.07954 4.31784 R5 4.85470 -0.00207 0.00000 0.01343 0.01335 4.86805 R6 2.65550 -0.00048 0.00000 -0.01977 -0.01973 2.63578 R7 2.05446 0.00062 0.00000 0.00034 0.00039 2.05485 R8 2.86366 0.00074 0.00000 -0.00071 -0.00076 2.86290 R9 4.23796 -0.00242 0.00000 0.06934 0.06918 4.30714 R10 4.85303 -0.00205 0.00000 0.00569 0.00561 4.85864 R11 2.62584 0.00174 0.00000 0.01823 0.01843 2.64427 R12 2.05518 0.00001 0.00000 0.00013 0.00013 2.05531 R13 5.25609 -0.00212 0.00000 0.00877 0.00893 5.26502 R14 2.05523 0.00001 0.00000 0.00015 0.00015 2.05539 R15 5.25233 -0.00205 0.00000 0.01392 0.01409 5.26642 R16 5.00532 -0.00133 0.00000 0.05982 0.05964 5.06496 R17 5.00715 -0.00131 0.00000 0.05091 0.05075 5.05789 R18 2.06507 0.00004 0.00000 0.00082 0.00085 2.06592 R19 2.07424 0.00013 0.00000 0.00094 0.00094 2.07518 R20 2.94582 -0.00047 0.00000 -0.00170 -0.00170 2.94412 R21 4.84809 -0.00115 0.00000 -0.03263 -0.03247 4.81563 R22 2.07459 0.00005 0.00000 0.00057 0.00057 2.07516 R23 2.06513 0.00004 0.00000 0.00087 0.00090 2.06603 R24 4.83982 -0.00114 0.00000 -0.03650 -0.03634 4.80348 R25 2.64446 -0.00011 0.00000 0.00002 -0.00007 2.64439 R26 2.64347 0.00004 0.00000 0.00058 0.00049 2.64396 R27 2.79978 0.00039 0.00000 -0.00111 -0.00108 2.79870 R28 2.27190 -0.00039 0.00000 -0.00016 -0.00016 2.27174 R29 2.80101 0.00020 0.00000 -0.00236 -0.00231 2.79870 R30 2.27187 -0.00030 0.00000 0.00003 0.00003 2.27190 R31 2.67471 -0.00056 0.00000 -0.02337 -0.02346 2.65125 R32 2.04581 0.00025 0.00000 -0.00255 -0.00245 2.04337 R33 2.04587 0.00025 0.00000 -0.00266 -0.00256 2.04331 A1 2.08196 -0.00046 0.00000 0.00530 0.00503 2.08698 A2 2.06383 0.00029 0.00000 0.01509 0.01460 2.07843 A3 1.53794 -0.00010 0.00000 -0.01841 -0.01824 1.51970 A4 2.02346 -0.00019 0.00000 0.00203 0.00166 2.02512 A5 1.45573 0.00015 0.00000 -0.00731 -0.00718 1.44854 A6 1.73969 0.00023 0.00000 -0.01680 -0.01664 1.72305 A7 2.16380 0.00047 0.00000 -0.01794 -0.01800 2.14580 A8 2.08120 -0.00044 0.00000 0.00498 0.00478 2.08597 A9 2.06415 0.00028 0.00000 0.01401 0.01357 2.07772 A10 1.53959 -0.00011 0.00000 -0.01706 -0.01690 1.52269 A11 2.02283 -0.00018 0.00000 0.00148 0.00118 2.02401 A12 1.45672 0.00014 0.00000 -0.00749 -0.00736 1.44935 A13 1.73878 0.00021 0.00000 -0.01469 -0.01455 1.72424 A14 2.16301 0.00045 0.00000 -0.01515 -0.01521 2.14780 A15 2.06589 -0.00042 0.00000 0.00415 0.00400 2.06990 A16 2.10465 0.00000 0.00000 -0.00204 -0.00156 2.10309 A17 2.09254 0.00032 0.00000 -0.00549 -0.00596 2.08658 A18 1.57516 -0.00021 0.00000 -0.00275 -0.00275 1.57240 A19 2.02425 -0.00016 0.00000 -0.03158 -0.03175 1.99250 A20 2.06636 -0.00046 0.00000 0.00417 0.00402 2.07037 A21 2.10446 0.00003 0.00000 -0.00200 -0.00145 2.10301 A22 2.09249 0.00033 0.00000 -0.00553 -0.00606 2.08643 A23 1.57573 -0.00022 0.00000 -0.00519 -0.00522 1.57051 A24 2.02333 -0.00015 0.00000 -0.03103 -0.03121 1.99212 A25 1.93378 0.00010 0.00000 0.00132 0.00135 1.93513 A26 1.85911 0.00009 0.00000 -0.00150 -0.00146 1.85765 A27 1.96579 -0.00016 0.00000 0.00400 0.00390 1.96969 A28 1.84252 -0.00021 0.00000 -0.00395 -0.00391 1.83861 A29 1.94990 0.00008 0.00000 0.00124 0.00122 1.95112 A30 1.90607 0.00009 0.00000 -0.00187 -0.00187 1.90420 A31 1.85080 -0.00053 0.00000 0.01040 0.01033 1.86113 A32 1.96592 -0.00014 0.00000 0.00402 0.00391 1.96982 A33 1.85877 0.00008 0.00000 -0.00112 -0.00108 1.85770 A34 1.93454 0.00010 0.00000 0.00052 0.00055 1.93510 A35 1.90584 0.00011 0.00000 -0.00141 -0.00141 1.90443 A36 1.95086 0.00002 0.00000 0.00033 0.00034 1.95120 A37 1.84104 -0.00017 0.00000 -0.00296 -0.00293 1.83811 A38 1.85225 -0.00047 0.00000 0.01122 0.01116 1.86341 A39 1.90320 -0.00038 0.00000 -0.00517 -0.00525 1.89794 A40 1.51020 -0.00026 0.00000 -0.00816 -0.00814 1.50206 A41 1.57694 0.00032 0.00000 0.01460 0.01459 1.59154 A42 1.60011 -0.00011 0.00000 -0.00463 -0.00466 1.59545 A43 1.88951 0.00022 0.00000 -0.00054 -0.00047 1.88904 A44 2.11912 -0.00013 0.00000 0.00021 0.00018 2.11930 A45 2.27441 -0.00009 0.00000 0.00037 0.00033 2.27474 A46 1.51023 -0.00028 0.00000 -0.00776 -0.00772 1.50251 A47 1.57583 0.00037 0.00000 0.01522 0.01522 1.59104 A48 1.60110 -0.00013 0.00000 -0.00510 -0.00514 1.59596 A49 1.88961 0.00023 0.00000 -0.00058 -0.00048 1.88913 A50 2.11971 -0.00018 0.00000 -0.00025 -0.00028 2.11943 A51 2.27372 -0.00005 0.00000 0.00087 0.00081 2.27453 A52 1.77250 -0.00018 0.00000 -0.01489 -0.01490 1.75760 A53 1.86605 0.00018 0.00000 0.00075 0.00071 1.86676 A54 0.81516 0.00021 0.00000 -0.00704 -0.00707 0.80809 A55 2.28719 -0.00002 0.00000 -0.01855 -0.01868 2.26852 A56 1.56502 0.00024 0.00000 0.00469 0.00470 1.56972 A57 1.47709 -0.00019 0.00000 -0.02639 -0.02619 1.45089 A58 1.61378 -0.00023 0.00000 -0.01212 -0.01219 1.60158 A59 2.28249 0.00041 0.00000 -0.00309 -0.00308 2.27941 A60 1.38652 -0.00013 0.00000 -0.02783 -0.02765 1.35887 A61 1.86674 -0.00007 0.00000 0.00277 0.00275 1.86949 A62 2.05597 0.00008 0.00000 0.01045 0.00958 2.06555 A63 2.17670 -0.00003 0.00000 0.01623 0.01592 2.19262 A64 1.77263 -0.00019 0.00000 -0.01527 -0.01527 1.75736 A65 1.86826 0.00014 0.00000 -0.00113 -0.00118 1.86707 A66 0.81576 0.00022 0.00000 -0.00822 -0.00825 0.80751 A67 2.28793 -0.00002 0.00000 -0.01953 -0.01965 2.26828 A68 1.56727 0.00019 0.00000 0.00325 0.00328 1.57055 A69 1.47753 -0.00020 0.00000 -0.02711 -0.02688 1.45065 A70 1.61331 -0.00025 0.00000 -0.01204 -0.01213 1.60118 A71 2.28494 0.00037 0.00000 -0.00576 -0.00574 2.27921 A72 1.38713 -0.00011 0.00000 -0.02821 -0.02801 1.35912 A73 1.86602 -0.00003 0.00000 0.00355 0.00349 1.86951 A74 2.05461 0.00010 0.00000 0.01116 0.01020 2.06481 A75 2.17674 -0.00007 0.00000 0.01695 0.01659 2.19333 D1 -2.99192 -0.00024 0.00000 0.00980 0.00983 -2.98209 D2 -0.06345 -0.00070 0.00000 -0.00864 -0.00868 -0.07214 D3 0.66400 0.00055 0.00000 -0.03764 -0.03788 0.62612 D4 -2.69071 0.00008 0.00000 -0.05607 -0.05640 -2.74711 D5 -1.57184 -0.00006 0.00000 -0.00980 -0.00969 -1.58154 D6 1.35663 -0.00053 0.00000 -0.02823 -0.02821 1.32842 D7 -2.82867 -0.00067 0.00000 0.03031 0.03059 -2.79808 D8 1.45896 -0.00053 0.00000 0.03513 0.03533 1.49429 D9 -0.63021 -0.00061 0.00000 0.03608 0.03632 -0.59389 D10 0.81031 0.00017 0.00000 -0.01635 -0.01628 0.79403 D11 -1.18525 0.00032 0.00000 -0.01153 -0.01154 -1.19679 D12 3.00876 0.00024 0.00000 -0.01057 -0.01055 2.99821 D13 -1.03266 -0.00028 0.00000 0.00123 0.00128 -1.03138 D14 -3.02822 -0.00013 0.00000 0.00605 0.00602 -3.02219 D15 1.16580 -0.00021 0.00000 0.00700 0.00701 1.17281 D16 -0.93518 -0.00018 0.00000 0.00298 0.00300 -0.93218 D17 -2.93074 -0.00003 0.00000 0.00780 0.00774 -2.92300 D18 1.26328 -0.00011 0.00000 0.00876 0.00873 1.27200 D19 0.86167 -0.00009 0.00000 -0.00545 -0.00546 0.85621 D20 -1.09174 -0.00003 0.00000 -0.00266 -0.00266 -1.09441 D21 2.99262 0.00022 0.00000 -0.00670 -0.00672 2.98590 D22 0.06531 0.00067 0.00000 0.01173 0.01177 0.07708 D23 -0.66572 -0.00051 0.00000 0.03627 0.03648 -0.62924 D24 2.69015 -0.00006 0.00000 0.05470 0.05497 2.74512 D25 1.57037 0.00007 0.00000 0.01224 0.01215 1.58252 D26 -1.35694 0.00052 0.00000 0.03066 0.03064 -1.32630 D27 0.62720 0.00062 0.00000 -0.03331 -0.03352 0.59368 D28 -1.46154 0.00051 0.00000 -0.03319 -0.03335 -1.49489 D29 2.82764 0.00062 0.00000 -0.02934 -0.02958 2.79807 D30 -3.01416 -0.00017 0.00000 0.00911 0.00907 -3.00509 D31 1.18028 -0.00028 0.00000 0.00923 0.00924 1.18952 D32 -0.81372 -0.00017 0.00000 0.01308 0.01302 -0.80071 D33 -1.17049 0.00027 0.00000 -0.00708 -0.00710 -1.17759 D34 3.02395 0.00016 0.00000 -0.00695 -0.00693 3.01702 D35 1.02995 0.00027 0.00000 -0.00311 -0.00316 1.02679 D36 -1.26832 0.00017 0.00000 -0.00915 -0.00911 -1.27743 D37 2.92612 0.00006 0.00000 -0.00902 -0.00895 2.91718 D38 0.93212 0.00016 0.00000 -0.00518 -0.00517 0.92695 D39 -0.85977 0.00009 0.00000 0.00504 0.00505 -0.85472 D40 1.09363 0.00000 0.00000 0.00224 0.00224 1.09587 D41 0.00197 -0.00003 0.00000 0.00054 0.00053 0.00250 D42 -2.92800 0.00047 0.00000 0.01841 0.01830 -2.90970 D43 -0.82529 0.00026 0.00000 -0.02431 -0.02439 -0.84969 D44 2.93082 -0.00051 0.00000 -0.01733 -0.01724 2.91358 D45 0.00084 -0.00001 0.00000 0.00054 0.00053 0.00138 D46 2.10355 -0.00022 0.00000 -0.04218 -0.04217 2.06139 D47 0.82738 -0.00028 0.00000 0.02440 0.02448 0.85186 D48 -2.10260 0.00022 0.00000 0.04228 0.04226 -2.06034 D49 0.00011 0.00001 0.00000 -0.00045 -0.00044 -0.00033 D50 -2.69725 -0.00005 0.00000 0.00465 0.00462 -2.69263 D51 -1.96263 -0.00014 0.00000 -0.00078 -0.00068 -1.96330 D52 -0.00022 -0.00001 0.00000 0.00087 0.00087 0.00065 D53 2.18020 -0.00005 0.00000 0.01858 0.01842 2.19862 D54 1.42490 -0.00024 0.00000 0.02312 0.02287 1.44778 D55 2.15953 -0.00033 0.00000 0.01768 0.01758 2.17711 D56 -2.16125 -0.00020 0.00000 0.01934 0.01913 -2.14212 D57 0.01917 -0.00024 0.00000 0.03704 0.03667 0.05585 D58 2.69659 0.00002 0.00000 -0.00386 -0.00383 2.69276 D59 1.96358 0.00013 0.00000 0.00183 0.00173 1.96530 D60 -0.00022 -0.00001 0.00000 0.00088 0.00087 0.00065 D61 -2.18040 0.00006 0.00000 -0.01770 -0.01754 -2.19794 D62 -1.42559 0.00023 0.00000 -0.02362 -0.02335 -1.44893 D63 -2.15860 0.00033 0.00000 -0.01793 -0.01779 -2.17639 D64 2.16078 0.00019 0.00000 -0.01888 -0.01864 2.14214 D65 -0.01939 0.00027 0.00000 -0.03746 -0.03706 -0.05645 D66 0.77293 -0.00024 0.00000 0.01466 0.01461 0.78754 D67 2.77889 -0.00020 0.00000 0.01137 0.01141 2.79030 D68 -1.43437 -0.00017 0.00000 0.00740 0.00745 -1.42692 D69 0.00249 -0.00002 0.00000 -0.00177 -0.00176 0.00073 D70 2.06376 0.00007 0.00000 -0.00160 -0.00162 2.06214 D71 -2.18914 -0.00005 0.00000 -0.00591 -0.00588 -2.19502 D72 2.19221 0.00006 0.00000 0.00413 0.00412 2.19633 D73 -2.02970 0.00014 0.00000 0.00429 0.00426 -2.02544 D74 0.00059 0.00002 0.00000 -0.00001 0.00000 0.00059 D75 -2.05928 -0.00009 0.00000 -0.00113 -0.00111 -2.06039 D76 0.00199 -0.00001 0.00000 -0.00097 -0.00097 0.00102 D77 2.03228 -0.00013 0.00000 -0.00527 -0.00523 2.02705 D78 1.78364 0.00016 0.00000 -0.00194 -0.00201 1.78163 D79 -0.10626 -0.00005 0.00000 -0.00053 -0.00062 -0.10688 D80 -2.38058 -0.00002 0.00000 -0.00191 -0.00194 -2.38252 D81 -0.77178 0.00023 0.00000 -0.01114 -0.01108 -0.78286 D82 1.43702 0.00013 0.00000 -0.00516 -0.00520 1.43182 D83 -2.77690 0.00018 0.00000 -0.00846 -0.00848 -2.78538 D84 -1.78417 -0.00015 0.00000 0.00038 0.00044 -1.78373 D85 0.10557 0.00005 0.00000 -0.00096 -0.00091 0.10466 D86 2.38059 -0.00003 0.00000 -0.00010 -0.00008 2.38051 D87 1.68659 0.00040 0.00000 0.01254 0.01250 1.69909 D88 0.12933 0.00016 0.00000 -0.00020 -0.00024 0.12909 D89 -3.02844 0.00012 0.00000 0.00210 0.00204 -3.02641 D90 -1.68631 -0.00044 0.00000 -0.01270 -0.01267 -1.69898 D91 -0.13022 -0.00016 0.00000 0.00083 0.00087 -0.12935 D92 3.02758 -0.00013 0.00000 -0.00198 -0.00192 3.02566 D93 0.36647 0.00014 0.00000 -0.00146 -0.00151 0.36497 D94 0.24480 0.00031 0.00000 0.00216 0.00206 0.24686 D95 0.75497 0.00036 0.00000 -0.00521 -0.00518 0.74979 D96 -1.58640 0.00004 0.00000 0.00288 0.00288 -1.58352 D97 2.14004 0.00008 0.00000 -0.04369 -0.04383 2.09620 D98 1.87548 -0.00003 0.00000 -0.00523 -0.00527 1.87022 D99 1.75381 0.00013 0.00000 -0.00160 -0.00170 1.75211 D100 2.26398 0.00018 0.00000 -0.00898 -0.00894 2.25504 D101 -0.07739 -0.00013 0.00000 -0.00089 -0.00088 -0.07827 D102 -2.63414 -0.00010 0.00000 -0.04746 -0.04759 -2.68173 D103 -1.24800 0.00001 0.00000 -0.00780 -0.00781 -1.25581 D104 -1.36967 0.00018 0.00000 -0.00418 -0.00425 -1.37392 D105 -0.85950 0.00023 0.00000 -0.01155 -0.01149 -0.87099 D106 3.08232 -0.00009 0.00000 -0.00347 -0.00342 3.07889 D107 0.52557 -0.00005 0.00000 -0.05003 -0.05014 0.47543 D108 -0.36664 -0.00013 0.00000 0.00238 0.00244 -0.36420 D109 -0.24565 -0.00031 0.00000 -0.00134 -0.00124 -0.24690 D110 -0.75513 -0.00036 0.00000 0.00679 0.00677 -0.74836 D111 1.58847 -0.00007 0.00000 -0.00392 -0.00393 1.58454 D112 -2.14072 -0.00009 0.00000 0.04566 0.04581 -2.09491 D113 -1.87531 0.00004 0.00000 0.00551 0.00555 -1.86976 D114 -1.75433 -0.00014 0.00000 0.00179 0.00187 -1.75246 D115 -2.26381 -0.00018 0.00000 0.00993 0.00988 -2.25392 D116 0.07980 0.00010 0.00000 -0.00079 -0.00082 0.07898 D117 2.63379 0.00008 0.00000 0.04879 0.04892 2.68271 D118 1.24815 0.00000 0.00000 0.00864 0.00866 1.25681 D119 1.36914 -0.00017 0.00000 0.00492 0.00498 1.37412 D120 0.85966 -0.00022 0.00000 0.01305 0.01299 0.87265 D121 -3.07992 0.00006 0.00000 0.00234 0.00229 -3.07763 D122 -0.52593 0.00005 0.00000 0.05192 0.05203 -0.47390 D123 -0.00064 0.00000 0.00000 0.00009 0.00009 -0.00055 D124 0.43747 0.00021 0.00000 -0.00251 -0.00261 0.43486 D125 0.00990 0.00001 0.00000 -0.00123 -0.00126 0.00865 D126 -1.88914 0.00017 0.00000 0.01629 0.01633 -1.87281 D127 1.89225 0.00012 0.00000 -0.03473 -0.03486 1.85739 D128 -0.43799 -0.00021 0.00000 0.00216 0.00226 -0.43573 D129 0.00011 0.00001 0.00000 -0.00044 -0.00044 -0.00033 D130 -0.42745 -0.00020 0.00000 0.00084 0.00091 -0.42654 D131 -2.32649 -0.00004 0.00000 0.01836 0.01850 -2.30799 D132 1.45490 -0.00009 0.00000 -0.03266 -0.03269 1.42221 D133 -0.01186 0.00001 0.00000 0.00154 0.00157 -0.01029 D134 0.42625 0.00022 0.00000 -0.00106 -0.00113 0.42512 D135 -0.00131 0.00001 0.00000 0.00022 0.00021 -0.00110 D136 -1.90035 0.00017 0.00000 0.01774 0.01780 -1.88255 D137 1.88104 0.00012 0.00000 -0.03328 -0.03339 1.84765 D138 1.88709 -0.00015 0.00000 -0.01520 -0.01524 1.87184 D139 2.32519 0.00006 0.00000 -0.01780 -0.01794 2.30725 D140 1.89763 -0.00014 0.00000 -0.01653 -0.01659 1.88104 D141 -0.00141 0.00002 0.00000 0.00099 0.00100 -0.00042 D142 -2.50321 -0.00003 0.00000 -0.05002 -0.05019 -2.55340 D143 -1.89068 -0.00015 0.00000 0.03251 0.03263 -1.85805 D144 -1.45257 0.00007 0.00000 0.02991 0.02993 -1.42264 D145 -1.88013 -0.00014 0.00000 0.03118 0.03128 -1.84886 D146 2.50401 0.00002 0.00000 0.04870 0.04886 2.55288 D147 0.00222 -0.00003 0.00000 -0.00231 -0.00233 -0.00011 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.059676 0.001800 NO RMS Displacement 0.010777 0.001200 NO Predicted change in Energy= 3.474236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425830 -1.368401 0.110424 2 6 0 -1.422507 1.366454 0.107731 3 6 0 -2.359307 0.698904 -0.681084 4 6 0 -2.359723 -0.700383 -0.680674 5 1 0 -1.310924 -2.445087 0.011502 6 1 0 -1.310094 2.443584 0.009992 7 1 0 -2.924323 1.235284 -1.440013 8 1 0 -2.924084 -1.236748 -1.440161 9 6 0 -1.041504 -0.779354 1.451902 10 1 0 -0.087380 -1.186351 1.797109 11 1 0 -1.788052 -1.136814 2.173565 12 6 0 -1.039025 0.778604 1.450318 13 1 0 -1.783624 1.140140 2.171944 14 1 0 -0.083385 1.183371 1.794142 15 8 0 2.052744 0.000348 0.391220 16 6 0 1.492151 1.138022 -0.200061 17 6 0 1.492815 -1.136626 -0.201503 18 6 0 0.395831 0.702445 -1.095461 19 8 0 1.895846 2.241029 0.056023 20 6 0 0.396015 -0.700536 -1.096065 21 8 0 1.897492 -2.239860 0.052437 22 1 0 0.137893 1.332650 -1.935417 23 1 0 0.138291 -1.330693 -1.936083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734858 0.000000 3 C 2.402419 1.394793 0.000000 4 C 1.394360 2.402451 1.399288 0.000000 5 H 1.087309 3.814388 3.385773 2.150134 0.000000 6 H 3.815063 1.087381 2.149963 3.385745 4.888671 7 H 3.380608 2.160595 1.087621 2.154571 4.272596 8 H 2.160189 3.380439 2.154512 1.087664 2.483887 9 C 1.514676 2.560557 2.910581 2.508349 2.218559 10 H 2.160901 3.339666 3.854514 3.396927 2.503971 11 H 2.107459 3.266135 3.441687 2.943460 2.571720 12 C 2.560188 1.514980 2.508460 2.910802 3.540664 13 H 3.266598 2.107747 2.943785 3.443377 4.212459 14 H 3.338953 2.161192 3.397245 3.854213 4.224970 15 O 3.748706 3.744861 4.593910 4.594545 4.175955 16 C 3.859167 2.939754 3.906141 4.295074 4.554192 17 C 2.944402 3.854885 4.293950 3.906655 3.101354 18 C 3.010151 2.279239 2.786127 3.119784 3.747711 19 O 4.905556 3.432058 4.585608 5.225370 5.678472 20 C 2.284902 3.004762 3.118083 2.786869 2.680262 21 O 3.436171 4.902138 5.224436 4.585992 3.215234 22 H 3.731806 2.571079 2.865483 3.456254 4.490085 23 H 2.576061 3.726644 3.454314 2.865906 2.671177 6 7 8 9 10 6 H 0.000000 7 H 2.483594 0.000000 8 H 4.272324 2.472032 0.000000 9 C 3.540985 3.995866 3.480998 0.000000 10 H 4.226729 4.938777 4.304573 1.093237 0.000000 11 H 4.210550 4.469441 3.789403 1.098138 1.742543 12 C 2.218147 3.480936 3.996243 1.557961 2.210642 13 H 2.568507 3.788995 4.471863 2.180289 2.903499 14 H 2.505223 4.305042 4.938347 2.210749 2.369727 15 O 4.174136 5.445152 5.445474 3.362641 2.822217 16 C 3.098579 4.588266 5.165319 3.581163 3.447654 17 C 4.551805 5.164394 4.588387 3.046993 2.548320 18 C 2.676522 3.380245 3.860198 3.278829 3.488266 19 O 3.212662 5.146230 6.129048 4.438381 4.325679 20 C 3.744283 3.858801 3.380678 2.926569 2.973237 21 O 5.676711 6.128127 5.146036 3.567812 2.844904 22 H 2.667482 3.103559 4.027753 4.162388 4.508643 23 H 4.486668 4.026156 3.103693 3.629647 3.742791 11 12 13 14 15 11 H 0.000000 12 C 2.180126 0.000000 13 H 2.276959 1.098126 0.000000 14 H 2.903982 1.093298 1.742244 0.000000 15 O 4.384245 3.359525 4.380391 2.816165 0.000000 16 C 4.644213 3.042990 4.044393 2.541893 1.399350 17 C 4.050313 3.578663 4.642409 3.442295 1.399125 18 C 4.340362 2.923286 3.951903 2.968290 2.334207 19 O 5.428159 3.563176 4.384926 2.838496 2.271041 20 C 3.956130 3.275860 4.338064 3.483135 2.334096 21 O 4.393077 4.437153 5.428382 4.321565 2.270993 22 H 5.166357 3.627025 4.538690 3.739099 3.294681 23 H 4.542862 4.159678 5.164752 4.503803 3.294410 16 17 18 19 20 16 C 0.000000 17 C 2.274649 0.000000 18 C 1.481009 2.320499 0.000000 19 O 1.202153 3.411350 2.437868 0.000000 20 C 2.320481 1.481008 1.402981 3.497085 0.000000 21 O 3.411473 1.202238 3.497116 4.480891 2.437829 22 H 2.209831 3.307506 1.081303 2.807380 2.214720 23 H 3.307759 2.209336 2.215090 4.451369 1.081273 21 22 23 21 O 0.000000 22 H 4.450908 0.000000 23 H 2.806348 2.663343 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 1.424116 1.366852 0.095492 2 6 0 1.417714 -1.367997 0.092068 3 6 0 2.347888 -0.701263 -0.705233 4 6 0 2.349870 0.698023 -0.704437 5 1 0 1.309498 2.443694 -0.002059 6 1 0 1.303195 -2.444972 -0.004922 7 1 0 2.905228 -1.238053 -1.469530 8 1 0 2.907748 1.233978 -1.468987 9 6 0 1.051616 0.777846 1.440319 10 1 0 0.101195 1.185805 1.794491 11 1 0 1.805236 1.134265 2.155112 12 6 0 1.047382 -0.780108 1.438324 13 1 0 1.798250 -1.142682 2.152899 14 1 0 0.094527 -1.183910 1.790901 15 8 0 -2.053225 0.001898 0.408221 16 6 0 -1.499422 -1.136230 -0.188562 17 6 0 -1.497558 1.138418 -0.189363 18 6 0 -0.410983 -0.701616 -1.093990 19 8 0 -1.901951 -2.238860 0.070956 20 6 0 -0.409607 0.701365 -1.094201 21 8 0 -1.898627 2.242029 0.068634 22 1 0 -0.161566 -1.331864 -1.936482 23 1 0 -0.158997 1.331478 -1.936402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011349 0.8472668 0.6535821 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6555917737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679086900 A.U. after 13 cycles Convg = 0.7351D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002598077 0.000829482 -0.001544228 2 6 0.002188508 -0.000738097 -0.001335393 3 6 -0.000113315 0.000790045 0.000270433 4 6 -0.000305208 -0.000737744 0.000171584 5 1 0.000184785 -0.000048163 -0.000230438 6 1 0.000303492 0.000009161 -0.000291650 7 1 0.000638858 0.000453050 -0.000159203 8 1 0.000617538 -0.000453338 -0.000121643 9 6 -0.000475834 -0.000058994 0.000511539 10 1 0.000386916 0.000043401 -0.000177143 11 1 0.000028275 -0.000054524 -0.000056881 12 6 -0.000449776 0.000141158 0.000526682 13 1 -0.000002739 0.000010806 -0.000091736 14 1 0.000338868 -0.000079684 -0.000177166 15 8 -0.000514850 0.000144136 0.000166441 16 6 -0.000382468 0.000804439 0.000627347 17 6 -0.000612325 -0.000964099 0.000476508 18 6 -0.000748340 -0.000211593 -0.000196781 19 8 -0.000232745 -0.000035497 0.000011177 20 6 -0.000248317 0.000044120 -0.000142188 21 8 -0.000229922 0.000084512 0.000057931 22 1 -0.001424994 0.000144169 0.000850477 23 1 -0.001544484 -0.000116744 0.000854331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598077 RMS 0.000669725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000830229 RMS 0.000202134 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01148 0.00167 0.01202 0.01700 0.01726 Eigenvalues --- 0.01974 0.02280 0.02409 0.02631 0.02644 Eigenvalues --- 0.02876 0.02886 0.02952 0.03167 0.03271 Eigenvalues --- 0.03342 0.03417 0.03616 0.03633 0.04367 Eigenvalues --- 0.04795 0.04995 0.05108 0.05692 0.06012 Eigenvalues --- 0.06293 0.06415 0.07349 0.07411 0.07866 Eigenvalues --- 0.08441 0.09509 0.09519 0.10595 0.10776 Eigenvalues --- 0.12868 0.13894 0.16341 0.17659 0.17663 Eigenvalues --- 0.20904 0.21297 0.24874 0.26817 0.26921 Eigenvalues --- 0.28067 0.28167 0.29679 0.30340 0.31272 Eigenvalues --- 0.31361 0.32202 0.32277 0.33753 0.33994 Eigenvalues --- 0.33994 0.35114 0.35114 0.40968 0.43232 Eigenvalues --- 0.45876 1.04183 1.04186 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.35297 -0.33128 -0.22962 -0.21389 -0.15740 D146 D142 R5 D24 D4 1 -0.15022 0.14925 -0.14126 -0.14035 0.13705 RFO step: Lambda0=5.694393546D-05 Lambda=-2.18173274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512556 RMS(Int)= 0.00003835 Iteration 2 RMS(Cart)= 0.00002752 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 0.00001 0.00000 -0.00300 -0.00299 2.63197 R2 2.05472 0.00024 0.00000 0.00031 0.00032 2.05504 R3 2.86232 0.00026 0.00000 0.00036 0.00035 2.86267 R4 4.31784 -0.00076 0.00000 0.00760 0.00759 4.32543 R5 4.86805 -0.00083 0.00000 -0.01992 -0.01991 4.84814 R6 2.63578 -0.00009 0.00000 -0.00344 -0.00343 2.63235 R7 2.05485 0.00021 0.00000 0.00018 0.00019 2.05504 R8 2.86290 0.00024 0.00000 0.00021 0.00020 2.86310 R9 4.30714 -0.00070 0.00000 0.00822 0.00821 4.31534 R10 4.85864 -0.00079 0.00000 -0.01882 -0.01881 4.83982 R11 2.64427 0.00083 0.00000 0.00500 0.00501 2.64928 R12 2.05531 0.00000 0.00000 0.00001 0.00001 2.05532 R13 5.26502 -0.00082 0.00000 -0.00955 -0.00955 5.25547 R14 2.05539 -0.00001 0.00000 -0.00004 -0.00004 2.05534 R15 5.26642 -0.00076 0.00000 -0.00842 -0.00842 5.25800 R16 5.06496 -0.00053 0.00000 0.00557 0.00555 5.07051 R17 5.05789 -0.00052 0.00000 0.00421 0.00420 5.06209 R18 2.06592 -0.00001 0.00000 0.00036 0.00036 2.06628 R19 2.07518 -0.00004 0.00000 0.00000 0.00000 2.07518 R20 2.94412 0.00013 0.00000 -0.00011 -0.00011 2.94401 R21 4.81563 -0.00042 0.00000 -0.02097 -0.02095 4.79467 R22 2.07516 -0.00006 0.00000 -0.00009 -0.00009 2.07507 R23 2.06603 -0.00004 0.00000 0.00023 0.00023 2.06627 R24 4.80348 -0.00039 0.00000 -0.01989 -0.01987 4.78361 R25 2.64439 0.00003 0.00000 0.00047 0.00045 2.64484 R26 2.64396 0.00021 0.00000 0.00102 0.00100 2.64497 R27 2.79870 0.00007 0.00000 -0.00031 -0.00030 2.79841 R28 2.27174 -0.00011 0.00000 -0.00015 -0.00015 2.27159 R29 2.79870 -0.00005 0.00000 -0.00079 -0.00078 2.79792 R30 2.27190 -0.00014 0.00000 -0.00018 -0.00018 2.27172 R31 2.65125 0.00016 0.00000 -0.00329 -0.00327 2.64798 R32 2.04337 0.00001 0.00000 -0.00090 -0.00088 2.04248 R33 2.04331 0.00003 0.00000 -0.00078 -0.00076 2.04255 A1 2.08698 -0.00021 0.00000 0.00072 0.00070 2.08769 A2 2.07843 0.00009 0.00000 0.00341 0.00339 2.08182 A3 1.51970 -0.00017 0.00000 -0.00695 -0.00693 1.51277 A4 2.02512 0.00002 0.00000 -0.00031 -0.00032 2.02480 A5 1.44854 -0.00003 0.00000 -0.00200 -0.00197 1.44657 A6 1.72305 0.00025 0.00000 -0.00121 -0.00120 1.72184 A7 2.14580 0.00034 0.00000 0.00075 0.00073 2.14653 A8 2.08597 -0.00021 0.00000 0.00119 0.00117 2.08714 A9 2.07772 0.00012 0.00000 0.00360 0.00359 2.08131 A10 1.52269 -0.00018 0.00000 -0.00737 -0.00736 1.51533 A11 2.02401 0.00002 0.00000 -0.00010 -0.00012 2.02389 A12 1.44935 -0.00005 0.00000 -0.00302 -0.00299 1.44636 A13 1.72424 0.00022 0.00000 -0.00127 -0.00127 1.72297 A14 2.14780 0.00031 0.00000 0.00053 0.00050 2.14830 A15 2.06990 -0.00015 0.00000 0.00056 0.00055 2.07044 A16 2.10309 -0.00013 0.00000 -0.00234 -0.00230 2.10079 A17 2.08658 0.00023 0.00000 -0.00009 -0.00015 2.08643 A18 1.57240 -0.00007 0.00000 -0.00075 -0.00075 1.57166 A19 1.99250 -0.00025 0.00000 -0.01308 -0.01310 1.97940 A20 2.07037 -0.00018 0.00000 0.00028 0.00027 2.07064 A21 2.10301 -0.00012 0.00000 -0.00231 -0.00228 2.10073 A22 2.08643 0.00025 0.00000 0.00012 0.00006 2.08649 A23 1.57051 -0.00006 0.00000 -0.00082 -0.00082 1.56969 A24 1.99212 -0.00024 0.00000 -0.01278 -0.01279 1.97933 A25 1.93513 -0.00009 0.00000 -0.00130 -0.00130 1.93383 A26 1.85765 0.00006 0.00000 0.00003 0.00003 1.85768 A27 1.96969 -0.00006 0.00000 0.00076 0.00075 1.97044 A28 1.83861 -0.00002 0.00000 -0.00074 -0.00074 1.83788 A29 1.95112 0.00005 0.00000 -0.00014 -0.00014 1.95097 A30 1.90420 0.00007 0.00000 0.00137 0.00137 1.90557 A31 1.86113 -0.00016 0.00000 0.00249 0.00248 1.86361 A32 1.96982 -0.00005 0.00000 0.00067 0.00066 1.97049 A33 1.85770 0.00004 0.00000 0.00003 0.00003 1.85773 A34 1.93510 -0.00007 0.00000 -0.00133 -0.00134 1.93376 A35 1.90443 0.00008 0.00000 0.00129 0.00129 1.90573 A36 1.95120 0.00001 0.00000 -0.00055 -0.00055 1.95066 A37 1.83811 -0.00001 0.00000 -0.00006 -0.00006 1.83805 A38 1.86341 -0.00014 0.00000 0.00252 0.00251 1.86592 A39 1.89794 0.00020 0.00000 0.00107 0.00105 1.89900 A40 1.50206 -0.00017 0.00000 -0.00493 -0.00492 1.49714 A41 1.59154 0.00026 0.00000 0.00691 0.00691 1.59845 A42 1.59545 -0.00014 0.00000 -0.00228 -0.00229 1.59316 A43 1.88904 -0.00015 0.00000 -0.00177 -0.00175 1.88729 A44 2.11930 0.00019 0.00000 0.00175 0.00174 2.12104 A45 2.27474 -0.00004 0.00000 0.00002 0.00001 2.27475 A46 1.50251 -0.00019 0.00000 -0.00498 -0.00497 1.49753 A47 1.59104 0.00029 0.00000 0.00723 0.00724 1.59828 A48 1.59596 -0.00016 0.00000 -0.00264 -0.00265 1.59331 A49 1.88913 -0.00016 0.00000 -0.00181 -0.00179 1.88734 A50 2.11943 0.00016 0.00000 0.00146 0.00145 2.12088 A51 2.27453 0.00000 0.00000 0.00035 0.00034 2.27487 A52 1.75760 -0.00027 0.00000 -0.00724 -0.00724 1.75036 A53 1.86676 0.00005 0.00000 0.00069 0.00068 1.86744 A54 0.80809 0.00008 0.00000 0.00024 0.00023 0.80833 A55 2.26852 -0.00018 0.00000 -0.00643 -0.00644 2.26208 A56 1.56972 0.00009 0.00000 0.00117 0.00117 1.57089 A57 1.45089 -0.00021 0.00000 -0.01333 -0.01329 1.43760 A58 1.60158 -0.00026 0.00000 -0.00663 -0.00663 1.59495 A59 2.27941 0.00014 0.00000 0.00052 0.00051 2.27993 A60 1.35887 -0.00014 0.00000 -0.01336 -0.01331 1.34556 A61 1.86949 0.00005 0.00000 0.00111 0.00110 1.87059 A62 2.06555 0.00012 0.00000 0.00484 0.00467 2.07022 A63 2.19262 0.00000 0.00000 0.00655 0.00647 2.19909 A64 1.75736 -0.00028 0.00000 -0.00729 -0.00728 1.75008 A65 1.86707 0.00002 0.00000 -0.00008 -0.00008 1.86699 A66 0.80751 0.00010 0.00000 0.00002 0.00002 0.80753 A67 2.26828 -0.00017 0.00000 -0.00660 -0.00660 2.26168 A68 1.57055 0.00004 0.00000 0.00040 0.00040 1.57095 A69 1.45065 -0.00021 0.00000 -0.01377 -0.01372 1.43692 A70 1.60118 -0.00027 0.00000 -0.00645 -0.00645 1.59473 A71 2.27921 0.00011 0.00000 -0.00042 -0.00042 2.27879 A72 1.35912 -0.00013 0.00000 -0.01348 -0.01343 1.34569 A73 1.86951 0.00007 0.00000 0.00131 0.00129 1.87080 A74 2.06481 0.00015 0.00000 0.00561 0.00544 2.07025 A75 2.19333 -0.00003 0.00000 0.00629 0.00620 2.19953 D1 -2.98209 0.00000 0.00000 0.00122 0.00122 -2.98087 D2 -0.07214 -0.00021 0.00000 -0.00807 -0.00808 -0.08021 D3 0.62612 0.00023 0.00000 -0.00773 -0.00773 0.61839 D4 -2.74711 0.00002 0.00000 -0.01702 -0.01703 -2.76414 D5 -1.58154 -0.00010 0.00000 -0.00527 -0.00524 -1.58678 D6 1.32842 -0.00031 0.00000 -0.01456 -0.01454 1.31388 D7 -2.79808 -0.00019 0.00000 0.00823 0.00824 -2.78984 D8 1.49429 -0.00015 0.00000 0.00972 0.00973 1.50402 D9 -0.59389 -0.00025 0.00000 0.00758 0.00759 -0.58630 D10 0.79403 0.00009 0.00000 -0.00063 -0.00062 0.79340 D11 -1.19679 0.00013 0.00000 0.00087 0.00087 -1.19593 D12 2.99821 0.00003 0.00000 -0.00127 -0.00127 2.99694 D13 -1.03138 -0.00007 0.00000 0.00116 0.00117 -1.03021 D14 -3.02219 -0.00003 0.00000 0.00266 0.00266 -3.01953 D15 1.17281 -0.00013 0.00000 0.00052 0.00052 1.17333 D16 -0.93218 -0.00008 0.00000 0.00181 0.00180 -0.93038 D17 -2.92300 -0.00005 0.00000 0.00330 0.00329 -2.91970 D18 1.27200 -0.00014 0.00000 0.00117 0.00116 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0.00399 2.18110 D56 -2.14212 -0.00017 0.00000 0.00433 0.00431 -2.13781 D57 0.05585 -0.00016 0.00000 0.01196 0.01192 0.06777 D58 2.69276 -0.00002 0.00000 -0.00190 -0.00190 2.69086 D59 1.96530 0.00006 0.00000 -0.00014 -0.00015 1.96515 D60 0.00065 -0.00001 0.00000 0.00003 0.00003 0.00068 D61 -2.19794 0.00001 0.00000 -0.00748 -0.00747 -2.20540 D62 -1.44893 0.00016 0.00000 -0.00588 -0.00586 -1.45479 D63 -2.17639 0.00024 0.00000 -0.00411 -0.00411 -2.18050 D64 2.14214 0.00017 0.00000 -0.00395 -0.00393 2.13821 D65 -0.05645 0.00019 0.00000 -0.01146 -0.01142 -0.06787 D66 0.78754 -0.00021 0.00000 0.00015 0.00014 0.78768 D67 2.79030 -0.00020 0.00000 -0.00084 -0.00084 2.78946 D68 -1.42692 -0.00010 0.00000 0.00028 0.00028 -1.42664 D69 0.00073 0.00001 0.00000 -0.00025 -0.00025 0.00047 D70 2.06214 0.00008 0.00000 0.00105 0.00105 2.06319 D71 -2.19502 0.00013 0.00000 0.00145 0.00146 -2.19356 D72 2.19633 -0.00013 0.00000 -0.00151 -0.00152 2.19481 D73 -2.02544 -0.00005 0.00000 -0.00021 -0.00021 -2.02565 D74 0.00059 0.00000 0.00000 0.00019 0.00019 0.00078 D75 -2.06039 -0.00008 0.00000 -0.00166 -0.00166 -2.06206 D76 0.00102 -0.00001 0.00000 -0.00036 -0.00036 0.00066 D77 2.02705 0.00004 0.00000 0.00004 0.00005 2.02710 D78 1.78163 -0.00012 0.00000 -0.00109 -0.00110 1.78053 D79 -0.10688 0.00006 0.00000 0.00118 0.00118 -0.10570 D80 -2.38252 0.00005 0.00000 0.00060 0.00061 -2.38192 D81 -0.78286 0.00019 0.00000 -0.00034 -0.00034 -0.78320 D82 1.43182 0.00008 0.00000 -0.00093 -0.00093 1.43089 D83 -2.78538 0.00018 0.00000 0.00030 0.00030 -2.78508 D84 -1.78373 0.00011 0.00000 0.00095 0.00096 -1.78277 D85 0.10466 -0.00006 0.00000 -0.00127 -0.00127 0.10339 D86 2.38051 -0.00009 0.00000 -0.00102 -0.00102 2.37949 D87 1.69909 0.00022 0.00000 0.00652 0.00653 1.70562 D88 0.12909 -0.00001 0.00000 0.00074 0.00073 0.12982 D89 -3.02641 -0.00006 0.00000 0.00069 0.00068 -3.02573 D90 -1.69898 -0.00024 0.00000 -0.00658 -0.00659 -1.70557 D91 -0.12935 0.00002 0.00000 -0.00047 -0.00047 -0.12982 D92 3.02566 0.00007 0.00000 -0.00032 -0.00031 3.02535 D93 0.36497 0.00006 0.00000 0.00039 0.00039 0.36536 D94 0.24686 0.00017 0.00000 0.00144 0.00143 0.24829 D95 0.74979 0.00015 0.00000 0.00014 0.00015 0.74994 D96 -1.58352 0.00010 0.00000 0.00221 0.00222 -1.58130 D97 2.09620 -0.00017 0.00000 -0.01916 -0.01918 2.07702 D98 1.87022 -0.00003 0.00000 -0.00253 -0.00253 1.86769 D99 1.75211 0.00008 0.00000 -0.00148 -0.00149 1.75062 D100 2.25504 0.00006 0.00000 -0.00278 -0.00277 2.25227 D101 -0.07827 0.00000 0.00000 -0.00071 -0.00070 -0.07897 D102 -2.68173 -0.00026 0.00000 -0.02208 -0.02210 -2.70383 D103 -1.25581 0.00002 0.00000 -0.00249 -0.00249 -1.25830 D104 -1.37392 0.00013 0.00000 -0.00144 -0.00145 -1.37536 D105 -0.87099 0.00011 0.00000 -0.00274 -0.00273 -0.87372 D106 3.07889 0.00005 0.00000 -0.00067 -0.00066 3.07823 D107 0.47543 -0.00021 0.00000 -0.02204 -0.02206 0.45337 D108 -0.36420 -0.00006 0.00000 -0.00028 -0.00028 -0.36448 D109 -0.24690 -0.00016 0.00000 -0.00113 -0.00112 -0.24801 D110 -0.74836 -0.00016 0.00000 0.00006 0.00004 -0.74832 D111 1.58454 -0.00013 0.00000 -0.00290 -0.00290 1.58164 D112 -2.09491 0.00015 0.00000 0.01945 0.01948 -2.07543 D113 -1.86976 0.00004 0.00000 0.00259 0.00259 -1.86717 D114 -1.75246 -0.00006 0.00000 0.00174 0.00175 -1.75071 D115 -2.25392 -0.00006 0.00000 0.00292 0.00291 -2.25101 D116 0.07898 -0.00003 0.00000 -0.00003 -0.00004 0.07895 D117 2.68271 0.00025 0.00000 0.02232 0.02235 2.70506 D118 1.25681 -0.00002 0.00000 0.00243 0.00242 1.25924 D119 1.37412 -0.00012 0.00000 0.00158 0.00158 1.37570 D120 0.87265 -0.00011 0.00000 0.00276 0.00275 0.87540 D121 -3.07763 -0.00009 0.00000 -0.00019 -0.00020 -3.07783 D122 -0.47390 0.00019 0.00000 0.02215 0.02219 -0.45172 D123 -0.00055 0.00000 0.00000 0.00014 0.00014 -0.00041 D124 0.43486 0.00013 0.00000 0.00122 0.00121 0.43607 D125 0.00865 0.00003 0.00000 -0.00044 -0.00045 0.00820 D126 -1.87281 0.00028 0.00000 0.00783 0.00783 -1.86498 D127 1.85739 -0.00011 0.00000 -0.01618 -0.01621 1.84118 D128 -0.43573 -0.00012 0.00000 -0.00110 -0.00109 -0.43682 D129 -0.00033 0.00001 0.00000 -0.00002 -0.00002 -0.00034 D130 -0.42654 -0.00009 0.00000 -0.00168 -0.00168 -0.42821 D131 -2.30799 0.00016 0.00000 0.00660 0.00661 -2.30139 D132 1.42221 -0.00023 0.00000 -0.01741 -0.01743 1.40477 D133 -0.01029 -0.00001 0.00000 0.00091 0.00091 -0.00938 D134 0.42512 0.00011 0.00000 0.00199 0.00199 0.42710 D135 -0.00110 0.00001 0.00000 0.00033 0.00033 -0.00077 D136 -1.88255 0.00026 0.00000 0.00860 0.00861 -1.87394 D137 1.84765 -0.00012 0.00000 -0.01541 -0.01543 1.83222 D138 1.87184 -0.00026 0.00000 -0.00727 -0.00727 1.86458 D139 2.30725 -0.00014 0.00000 -0.00619 -0.00619 2.30106 D140 1.88104 -0.00024 0.00000 -0.00785 -0.00785 1.87318 D141 -0.00042 0.00001 0.00000 0.00043 0.00043 0.00001 D142 -2.55340 -0.00037 0.00000 -0.02359 -0.02361 -2.57701 D143 -1.85805 0.00008 0.00000 0.01523 0.01526 -1.84279 D144 -1.42264 0.00020 0.00000 0.01631 0.01633 -1.40631 D145 -1.84886 0.00010 0.00000 0.01465 0.01467 -1.83418 D146 2.55288 0.00035 0.00000 0.02292 0.02296 2.57583 D147 -0.00011 -0.00003 0.00000 -0.00109 -0.00109 -0.00120 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.030111 0.001800 NO RMS Displacement 0.005128 0.001200 NO Predicted change in Energy=-8.188553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426799 -1.369306 0.112423 2 6 0 -1.423918 1.367575 0.110122 3 6 0 -2.354815 0.700351 -0.682743 4 6 0 -2.355422 -0.701589 -0.682339 5 1 0 -1.310396 -2.446012 0.013606 6 1 0 -1.308757 2.444474 0.011932 7 1 0 -2.908389 1.236663 -1.450113 8 1 0 -2.908704 -1.237925 -1.449924 9 6 0 -1.038201 -0.779266 1.452440 10 1 0 -0.082148 -1.185976 1.793227 11 1 0 -1.780838 -1.138485 2.177254 12 6 0 -1.036173 0.778633 1.451123 13 1 0 -1.777310 1.141155 2.175740 14 1 0 -0.078684 1.183104 1.790518 15 8 0 2.042803 0.000499 0.395530 16 6 0 1.486029 1.138729 -0.198847 17 6 0 1.486689 -1.137405 -0.200247 18 6 0 0.394865 0.701429 -1.099432 19 8 0 1.887559 2.242226 0.058147 20 6 0 0.395439 -0.699821 -1.100169 21 8 0 1.889294 -2.240929 0.055266 22 1 0 0.123506 1.337035 -1.930440 23 1 0 0.123684 -1.335174 -1.931286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.736884 0.000000 3 C 2.403536 1.392979 0.000000 4 C 1.392779 2.403567 1.401940 0.000000 5 H 1.087479 3.816497 3.387523 2.149286 0.000000 6 H 3.816929 1.087481 2.149133 3.387511 4.890487 7 H 3.380488 2.157573 1.087626 2.156866 4.272956 8 H 2.157366 3.380379 2.156913 1.087641 2.481124 9 C 1.514860 2.561157 2.912344 2.509658 2.218643 10 H 2.160278 3.339733 3.854047 3.395708 2.502667 11 H 2.107640 3.268144 3.448239 2.949287 2.571442 12 C 2.560927 1.515085 2.509647 2.912582 3.541185 13 H 3.268417 2.107826 2.949363 3.449425 4.214333 14 H 3.338894 2.160420 3.395709 3.853651 4.224336 15 O 3.740943 3.737448 4.581650 4.582479 4.168361 16 C 3.856384 2.935239 3.895948 4.286873 4.551428 17 C 2.939380 3.852647 4.285709 3.896687 3.095460 18 C 3.012473 2.283581 2.781073 3.115526 3.748754 19 O 4.902150 3.425434 4.574280 5.217016 5.675252 20 C 2.288917 3.008154 3.114261 2.782413 2.683198 21 O 3.429208 4.899152 5.216152 4.575067 3.206526 22 H 3.728407 2.561123 2.846786 3.443665 4.488523 23 H 2.565523 3.723879 3.441683 2.847326 2.659540 6 7 8 9 10 6 H 0.000000 7 H 2.480968 0.000000 8 H 4.272811 2.474588 0.000000 9 C 3.541294 3.998298 3.483226 0.000000 10 H 4.225843 4.937213 4.302342 1.093429 0.000000 11 H 4.212965 4.480010 3.799787 1.098137 1.742206 12 C 2.218242 3.483123 3.998618 1.557901 2.210631 13 H 2.569095 3.799377 4.481686 2.181161 2.904381 14 H 2.503498 4.302532 4.936684 2.210399 2.369084 15 O 4.165708 5.426675 5.427413 3.349280 2.806545 16 C 3.091962 4.570138 5.150471 3.574519 3.439737 17 C 4.548560 5.149279 4.570697 3.038866 2.537232 18 C 2.678743 3.364660 3.846752 3.279967 3.486734 19 O 3.203042 5.127097 6.114725 4.430975 4.317733 20 C 3.745350 3.845479 3.365894 2.928727 2.972571 21 O 5.672954 6.113720 5.127611 3.557917 2.831964 22 H 2.655299 3.071348 4.006945 4.155980 4.502619 23 H 4.484833 4.004915 3.071896 3.620581 3.733179 11 12 13 14 15 11 H 0.000000 12 C 2.181086 0.000000 13 H 2.279643 1.098078 0.000000 14 H 2.904595 1.093422 1.742265 0.000000 15 O 4.369446 3.346620 4.366178 2.800938 0.000000 16 C 4.637238 3.035387 4.035846 2.531376 1.399589 17 C 4.040946 3.572542 4.635821 3.434865 1.399656 18 C 4.342308 2.925604 3.954548 2.967839 2.332791 19 O 5.420051 3.553969 4.373536 2.826474 2.272283 20 C 3.958548 3.277870 4.340692 3.482279 2.332675 21 O 4.380420 4.429958 5.420229 4.313703 2.272299 22 H 5.160220 3.618237 4.529038 3.729625 3.298510 23 H 4.532768 4.153810 5.158841 4.498277 3.298653 16 17 18 19 20 16 C 0.000000 17 C 2.276134 0.000000 18 C 1.480852 2.319897 0.000000 19 O 1.202073 3.413117 2.437659 0.000000 20 C 2.319921 1.480596 1.401250 3.496249 0.000000 21 O 3.413105 1.202141 3.496300 4.483156 2.437549 22 H 2.212286 3.312806 1.080835 2.808155 2.216321 23 H 3.313235 2.212101 2.216590 4.457229 1.080870 21 22 23 21 O 0.000000 22 H 4.456776 0.000000 23 H 2.807874 2.672209 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 1.422821 1.367915 0.098790 2 6 0 1.417095 -1.368961 0.095962 3 6 0 2.342351 -0.702532 -0.704140 4 6 0 2.344410 0.699407 -0.703459 5 1 0 1.306750 2.444761 0.001117 6 1 0 1.300045 -2.445720 -0.001526 7 1 0 2.889256 -1.239254 -1.475992 8 1 0 2.892129 1.235332 -1.475308 9 6 0 1.044273 0.777996 1.441733 10 1 0 0.091378 1.185620 1.790188 11 1 0 1.793016 1.136297 2.160696 12 6 0 1.040625 -0.779900 1.440119 13 1 0 1.787121 -1.143338 2.158752 14 1 0 0.085445 -1.183454 1.787030 15 8 0 -2.045836 0.001631 0.409180 16 6 0 -1.494977 -1.137049 -0.189830 17 6 0 -1.493297 1.139085 -0.190768 18 6 0 -0.410552 -0.700686 -1.098969 19 8 0 -1.895593 -2.240185 0.070125 20 6 0 -0.409684 0.700564 -1.099419 21 8 0 -1.892719 2.242970 0.068158 22 1 0 -0.146462 -1.336398 -1.932235 23 1 0 -0.143885 1.335810 -1.932542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1990350 0.8507834 0.6557420 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1280769538 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986034. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679209897 A.U. after 12 cycles Convg = 0.3866D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001531458 0.000758266 -0.000725467 2 6 0.001354864 -0.000678604 -0.000525330 3 6 -0.000090902 -0.000067002 0.000163073 4 6 -0.000101073 0.000062669 0.000190887 5 1 0.000210723 0.000057467 -0.000277247 6 1 0.000269275 -0.000050234 -0.000319968 7 1 0.000313944 0.000311577 -0.000028149 8 1 0.000294986 -0.000306464 -0.000009179 9 6 -0.000489591 -0.000249962 0.000385659 10 1 0.000212113 0.000123424 -0.000108705 11 1 -0.000038912 0.000056471 -0.000051934 12 6 -0.000444415 0.000232142 0.000362832 13 1 -0.000049608 -0.000070019 -0.000046800 14 1 0.000163101 -0.000100007 -0.000063826 15 8 0.000051812 0.000078045 0.000354582 16 6 -0.000568246 0.000139944 -0.000033759 17 6 -0.000648208 -0.000278394 -0.000065790 18 6 -0.000071960 -0.000482646 -0.000297171 19 8 -0.000101175 -0.000092630 0.000214022 20 6 0.000154429 0.000385614 -0.000323905 21 8 -0.000115513 0.000145631 0.000232524 22 1 -0.000893062 -0.000040536 0.000460336 23 1 -0.000944043 0.000065248 0.000513315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531458 RMS 0.000411063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000514081 RMS 0.000127612 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00493 0.00176 0.01193 0.01251 0.01726 Eigenvalues --- 0.01814 0.02284 0.02392 0.02577 0.02625 Eigenvalues --- 0.02804 0.02887 0.02956 0.03152 0.03161 Eigenvalues --- 0.03313 0.03409 0.03608 0.03617 0.04360 Eigenvalues --- 0.04798 0.04993 0.05123 0.05701 0.06015 Eigenvalues --- 0.06267 0.06447 0.07363 0.07478 0.07816 Eigenvalues --- 0.08387 0.09511 0.09525 0.10600 0.10808 Eigenvalues --- 0.12886 0.13875 0.16340 0.17662 0.17675 Eigenvalues --- 0.20906 0.21301 0.24892 0.26841 0.26913 Eigenvalues --- 0.28076 0.28198 0.29727 0.30374 0.31323 Eigenvalues --- 0.31425 0.32182 0.32290 0.33741 0.33994 Eigenvalues --- 0.33994 0.35114 0.35114 0.40944 0.43224 Eigenvalues --- 0.45881 1.04183 1.04185 Eigenvectors required to have negative eigenvalues: R9 R4 R17 D146 D142 1 0.36203 0.29898 0.21408 0.17668 -0.17228 R16 R10 D102 D97 D117 1 0.16515 0.14750 -0.14357 -0.14300 0.13575 RFO step: Lambda0=3.380127161D-06 Lambda=-1.28478852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00436293 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00001588 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63197 -0.00010 0.00000 -0.00021 -0.00021 2.63176 R2 2.05504 0.00011 0.00000 0.00013 0.00013 2.05517 R3 2.86267 0.00001 0.00000 -0.00008 -0.00008 2.86259 R4 4.32543 -0.00036 0.00000 -0.00645 -0.00646 4.31897 R5 4.84814 -0.00042 0.00000 -0.02667 -0.02665 4.82149 R6 2.63235 -0.00009 0.00000 0.00011 0.00011 2.63246 R7 2.05504 0.00011 0.00000 0.00019 0.00019 2.05523 R8 2.86310 0.00000 0.00000 0.00014 0.00014 2.86324 R9 4.31534 -0.00032 0.00000 -0.01047 -0.01047 4.30487 R10 4.83982 -0.00038 0.00000 -0.02858 -0.02857 4.81125 R11 2.64928 -0.00007 0.00000 -0.00022 -0.00022 2.64907 R12 2.05532 0.00001 0.00000 0.00004 0.00004 2.05535 R13 5.25547 -0.00043 0.00000 -0.01354 -0.01354 5.24192 R14 2.05534 0.00001 0.00000 0.00001 0.00001 2.05535 R15 5.25800 -0.00041 0.00000 -0.01053 -0.01054 5.24746 R16 5.07051 -0.00036 0.00000 -0.00756 -0.00757 5.06294 R17 5.06209 -0.00034 0.00000 -0.01263 -0.01264 5.04946 R18 2.06628 -0.00005 0.00000 0.00008 0.00008 2.06636 R19 2.07518 -0.00003 0.00000 -0.00008 -0.00008 2.07510 R20 2.94401 -0.00015 0.00000 -0.00115 -0.00115 2.94286 R21 4.79467 -0.00015 0.00000 -0.01683 -0.01683 4.77784 R22 2.07507 -0.00002 0.00000 -0.00011 -0.00011 2.07496 R23 2.06627 -0.00006 0.00000 -0.00002 -0.00002 2.06625 R24 4.78361 -0.00011 0.00000 -0.01573 -0.01573 4.76788 R25 2.64484 -0.00006 0.00000 -0.00001 -0.00002 2.64482 R26 2.64497 0.00003 0.00000 0.00059 0.00058 2.64555 R27 2.79841 -0.00010 0.00000 -0.00032 -0.00032 2.79808 R28 2.27159 -0.00007 0.00000 -0.00023 -0.00023 2.27136 R29 2.79792 -0.00013 0.00000 -0.00084 -0.00083 2.79709 R30 2.27172 -0.00012 0.00000 -0.00028 -0.00028 2.27144 R31 2.64798 -0.00051 0.00000 -0.00172 -0.00170 2.64628 R32 2.04248 -0.00006 0.00000 -0.00075 -0.00075 2.04173 R33 2.04255 -0.00009 0.00000 -0.00092 -0.00092 2.04163 A1 2.08769 -0.00016 0.00000 -0.00030 -0.00031 2.08738 A2 2.08182 0.00007 0.00000 0.00124 0.00125 2.08307 A3 1.51277 -0.00011 0.00000 -0.00380 -0.00380 1.50897 A4 2.02480 0.00002 0.00000 -0.00068 -0.00068 2.02412 A5 1.44657 -0.00006 0.00000 -0.00217 -0.00215 1.44442 A6 1.72184 0.00023 0.00000 0.00273 0.00273 1.72457 A7 2.14653 0.00026 0.00000 0.00527 0.00526 2.15178 A8 2.08714 -0.00016 0.00000 -0.00023 -0.00024 2.08690 A9 2.08131 0.00008 0.00000 0.00097 0.00097 2.08228 A10 1.51533 -0.00013 0.00000 -0.00381 -0.00382 1.51151 A11 2.02389 0.00003 0.00000 -0.00058 -0.00058 2.02331 A12 1.44636 -0.00008 0.00000 -0.00306 -0.00305 1.44331 A13 1.72297 0.00022 0.00000 0.00367 0.00367 1.72664 A14 2.14830 0.00025 0.00000 0.00644 0.00643 2.15474 A15 2.07044 -0.00010 0.00000 -0.00104 -0.00105 2.06940 A16 2.10079 -0.00007 0.00000 -0.00142 -0.00143 2.09936 A17 2.08643 0.00014 0.00000 0.00059 0.00057 2.08700 A18 1.57166 -0.00005 0.00000 0.00033 0.00034 1.57199 A19 1.97940 -0.00016 0.00000 -0.00891 -0.00891 1.97049 A20 2.07064 -0.00010 0.00000 -0.00093 -0.00094 2.06970 A21 2.10073 -0.00007 0.00000 -0.00152 -0.00152 2.09921 A22 2.08649 0.00014 0.00000 0.00058 0.00055 2.08704 A23 1.56969 -0.00003 0.00000 -0.00062 -0.00062 1.56907 A24 1.97933 -0.00016 0.00000 -0.00835 -0.00836 1.97097 A25 1.93383 -0.00005 0.00000 -0.00128 -0.00129 1.93254 A26 1.85768 0.00008 0.00000 0.00122 0.00122 1.85890 A27 1.97044 -0.00008 0.00000 -0.00065 -0.00065 1.96979 A28 1.83788 0.00003 0.00000 0.00102 0.00102 1.83890 A29 1.95097 0.00000 0.00000 -0.00122 -0.00123 1.94975 A30 1.90557 0.00005 0.00000 0.00123 0.00123 1.90680 A31 1.86361 -0.00010 0.00000 0.00060 0.00060 1.86420 A32 1.97049 -0.00010 0.00000 -0.00076 -0.00076 1.96972 A33 1.85773 0.00007 0.00000 0.00133 0.00133 1.85905 A34 1.93376 -0.00004 0.00000 -0.00161 -0.00162 1.93215 A35 1.90573 0.00005 0.00000 0.00133 0.00133 1.90706 A36 1.95066 0.00000 0.00000 -0.00124 -0.00125 1.94941 A37 1.83805 0.00002 0.00000 0.00132 0.00132 1.83937 A38 1.86592 -0.00010 0.00000 0.00005 0.00005 1.86598 A39 1.89900 -0.00020 0.00000 -0.00081 -0.00082 1.89818 A40 1.49714 -0.00009 0.00000 -0.00483 -0.00483 1.49231 A41 1.59845 0.00021 0.00000 0.00541 0.00541 1.60385 A42 1.59316 -0.00016 0.00000 -0.00252 -0.00253 1.59064 A43 1.88729 0.00006 0.00000 0.00011 0.00012 1.88742 A44 2.12104 -0.00013 0.00000 -0.00057 -0.00058 2.12046 A45 2.27475 0.00007 0.00000 0.00043 0.00043 2.27518 A46 1.49753 -0.00010 0.00000 -0.00463 -0.00463 1.49290 A47 1.59828 0.00021 0.00000 0.00587 0.00587 1.60415 A48 1.59331 -0.00017 0.00000 -0.00312 -0.00313 1.59018 A49 1.88734 0.00005 0.00000 0.00000 0.00001 1.88735 A50 2.12088 -0.00014 0.00000 -0.00085 -0.00086 2.12002 A51 2.27487 0.00009 0.00000 0.00082 0.00082 2.27569 A52 1.75036 -0.00021 0.00000 -0.00547 -0.00547 1.74490 A53 1.86744 0.00002 0.00000 0.00096 0.00096 1.86840 A54 0.80833 0.00003 0.00000 0.00218 0.00218 0.81051 A55 2.26208 -0.00017 0.00000 -0.00382 -0.00381 2.25827 A56 1.57089 0.00005 0.00000 0.00080 0.00080 1.57169 A57 1.43760 -0.00013 0.00000 -0.01070 -0.01069 1.42691 A58 1.59495 -0.00018 0.00000 -0.00528 -0.00527 1.58968 A59 2.27993 0.00008 0.00000 0.00223 0.00223 2.28216 A60 1.34556 -0.00007 0.00000 -0.01014 -0.01010 1.33545 A61 1.87059 0.00004 0.00000 0.00006 0.00005 1.87064 A62 2.07022 0.00013 0.00000 0.00508 0.00500 2.07522 A63 2.19909 -0.00006 0.00000 0.00351 0.00347 2.20256 A64 1.75008 -0.00021 0.00000 -0.00565 -0.00565 1.74443 A65 1.86699 0.00000 0.00000 -0.00052 -0.00052 1.86647 A66 0.80753 0.00003 0.00000 0.00143 0.00143 0.80896 A67 2.26168 -0.00017 0.00000 -0.00446 -0.00445 2.25722 A68 1.57095 0.00003 0.00000 -0.00052 -0.00052 1.57043 A69 1.43692 -0.00013 0.00000 -0.01130 -0.01128 1.42564 A70 1.59473 -0.00018 0.00000 -0.00504 -0.00503 1.58970 A71 2.27879 0.00006 0.00000 0.00023 0.00023 2.27902 A72 1.34569 -0.00006 0.00000 -0.01070 -0.01066 1.33503 A73 1.87080 0.00005 0.00000 0.00043 0.00041 1.87122 A74 2.07025 0.00014 0.00000 0.00578 0.00568 2.07593 A75 2.19953 -0.00007 0.00000 0.00392 0.00385 2.20337 D1 -2.98087 0.00007 0.00000 0.00170 0.00170 -2.97916 D2 -0.08021 -0.00005 0.00000 -0.00696 -0.00696 -0.08717 D3 0.61839 0.00023 0.00000 0.00124 0.00124 0.61963 D4 -2.76414 0.00011 0.00000 -0.00742 -0.00742 -2.77156 D5 -1.58678 -0.00003 0.00000 -0.00300 -0.00298 -1.58976 D6 1.31388 -0.00016 0.00000 -0.01166 -0.01164 1.30223 D7 -2.78984 -0.00012 0.00000 0.00257 0.00257 -2.78727 D8 1.50402 -0.00016 0.00000 0.00134 0.00133 1.50535 D9 -0.58630 -0.00022 0.00000 -0.00060 -0.00060 -0.58691 D10 0.79340 0.00008 0.00000 0.00205 0.00205 0.79546 D11 -1.19593 0.00003 0.00000 0.00082 0.00082 -1.19511 D12 2.99694 -0.00003 0.00000 -0.00112 -0.00112 2.99582 D13 -1.03021 0.00001 0.00000 0.00190 0.00191 -1.02830 D14 -3.01953 -0.00003 0.00000 0.00067 0.00067 -3.01886 D15 1.17333 -0.00009 0.00000 -0.00127 -0.00127 1.17206 D16 -0.93038 -0.00001 0.00000 0.00231 0.00230 -0.92807 D17 -2.91970 -0.00005 0.00000 0.00108 0.00107 -2.91863 D18 1.27316 -0.00011 0.00000 -0.00086 -0.00087 1.27229 D19 0.85487 -0.00003 0.00000 -0.00159 -0.00160 0.85328 D20 -1.09420 0.00000 0.00000 0.00037 0.00037 -1.09383 D21 2.98350 -0.00010 0.00000 -0.00149 -0.00149 2.98200 D22 0.08373 0.00002 0.00000 0.00714 0.00714 0.09087 D23 -0.62073 -0.00021 0.00000 -0.00128 -0.00129 -0.62202 D24 2.76269 -0.00009 0.00000 0.00735 0.00735 2.77003 D25 1.58806 0.00003 0.00000 0.00426 0.00425 1.59231 D26 -1.31171 0.00015 0.00000 0.01289 0.01288 -1.29882 D27 0.58626 0.00021 0.00000 0.00207 0.00208 0.58833 D28 -1.50431 0.00015 0.00000 0.00001 0.00001 -1.50430 D29 2.78936 0.00011 0.00000 -0.00148 -0.00147 2.78788 D30 -3.00169 0.00005 0.00000 0.00235 0.00235 -2.99935 D31 1.19092 -0.00001 0.00000 0.00028 0.00028 1.19120 D32 -0.79859 -0.00005 0.00000 -0.00120 -0.00120 -0.79980 D33 -1.17718 0.00011 0.00000 0.00209 0.00208 -1.17510 D34 3.01543 0.00005 0.00000 0.00003 0.00002 3.01545 D35 1.02591 0.00001 0.00000 -0.00146 -0.00146 1.02445 D36 -1.27781 0.00012 0.00000 0.00165 0.00166 -1.27615 D37 2.91481 0.00006 0.00000 -0.00041 -0.00040 2.91440 D38 0.92529 0.00002 0.00000 -0.00190 -0.00189 0.92340 D39 -0.85373 0.00003 0.00000 0.00089 0.00089 -0.85284 D40 1.09537 -0.00001 0.00000 -0.00094 -0.00094 1.09443 D41 0.00184 -0.00001 0.00000 -0.00031 -0.00031 0.00153 D42 -2.90082 0.00014 0.00000 0.00857 0.00858 -2.89224 D43 -0.85650 -0.00003 0.00000 -0.00156 -0.00156 -0.85806 D44 2.90364 -0.00016 0.00000 -0.00916 -0.00916 2.89447 D45 0.00097 -0.00001 0.00000 -0.00027 -0.00027 0.00070 D46 2.04529 -0.00018 0.00000 -0.01040 -0.01041 2.03488 D47 0.85800 0.00002 0.00000 0.00102 0.00102 0.85902 D48 -2.04466 0.00017 0.00000 0.00990 0.00991 -2.03475 D49 -0.00034 0.00000 0.00000 -0.00023 -0.00023 -0.00057 D50 -2.69080 -0.00002 0.00000 0.00113 0.00113 -2.68967 D51 -1.96359 -0.00005 0.00000 0.00097 0.00097 -1.96262 D52 0.00068 0.00000 0.00000 0.00045 0.00045 0.00113 D53 2.20626 -0.00005 0.00000 0.00493 0.00492 2.21119 D54 1.45389 -0.00011 0.00000 0.00275 0.00275 1.45664 D55 2.18110 -0.00013 0.00000 0.00259 0.00260 2.18370 D56 -2.13781 -0.00009 0.00000 0.00207 0.00207 -2.13574 D57 0.06777 -0.00014 0.00000 0.00656 0.00655 0.07432 D58 2.69086 0.00002 0.00000 -0.00069 -0.00069 2.69017 D59 1.96515 0.00004 0.00000 -0.00097 -0.00098 1.96417 D60 0.00068 0.00000 0.00000 0.00045 0.00045 0.00113 D61 -2.20540 0.00006 0.00000 -0.00473 -0.00473 -2.21013 D62 -1.45479 0.00011 0.00000 -0.00265 -0.00264 -1.45744 D63 -2.18050 0.00013 0.00000 -0.00293 -0.00293 -2.18344 D64 2.13821 0.00009 0.00000 -0.00151 -0.00150 2.13670 D65 -0.06787 0.00015 0.00000 -0.00669 -0.00668 -0.07455 D66 0.78768 -0.00019 0.00000 -0.00349 -0.00349 0.78419 D67 2.78946 -0.00011 0.00000 -0.00212 -0.00212 2.78734 D68 -1.42664 -0.00004 0.00000 -0.00068 -0.00068 -1.42732 D69 0.00047 0.00001 0.00000 -0.00104 -0.00104 -0.00057 D70 2.06319 0.00007 0.00000 0.00103 0.00103 2.06422 D71 -2.19356 0.00013 0.00000 0.00273 0.00274 -2.19082 D72 2.19481 -0.00013 0.00000 -0.00427 -0.00427 2.19054 D73 -2.02565 -0.00006 0.00000 -0.00221 -0.00220 -2.02786 D74 0.00078 0.00000 0.00000 -0.00050 -0.00050 0.00029 D75 -2.06206 -0.00007 0.00000 -0.00298 -0.00298 -2.06504 D76 0.00066 0.00000 0.00000 -0.00091 -0.00091 -0.00025 D77 2.02710 0.00006 0.00000 0.00079 0.00079 2.02789 D78 1.78053 0.00008 0.00000 0.00104 0.00103 1.78156 D79 -0.10570 0.00005 0.00000 0.00146 0.00146 -0.10424 D80 -2.38192 -0.00004 0.00000 0.00050 0.00051 -2.38141 D81 -0.78320 0.00017 0.00000 0.00422 0.00423 -0.77897 D82 1.43089 0.00001 0.00000 0.00099 0.00099 1.43188 D83 -2.78508 0.00009 0.00000 0.00272 0.00272 -2.78236 D84 -1.78277 -0.00010 0.00000 -0.00146 -0.00146 -1.78422 D85 0.10339 -0.00005 0.00000 -0.00174 -0.00175 0.10165 D86 2.37949 0.00002 0.00000 -0.00117 -0.00117 2.37832 D87 1.70562 0.00014 0.00000 0.00580 0.00580 1.71142 D88 0.12982 -0.00004 0.00000 0.00169 0.00168 0.13151 D89 -3.02573 -0.00009 0.00000 -0.00009 -0.00009 -3.02582 D90 -1.70557 -0.00014 0.00000 -0.00579 -0.00579 -1.71136 D91 -0.12982 0.00004 0.00000 -0.00112 -0.00112 -0.13094 D92 3.02535 0.00010 0.00000 0.00066 0.00066 3.02601 D93 0.36536 -0.00001 0.00000 0.00051 0.00051 0.36586 D94 0.24829 0.00006 0.00000 0.00076 0.00076 0.24905 D95 0.74994 0.00006 0.00000 0.00173 0.00175 0.75168 D96 -1.58130 0.00004 0.00000 0.00164 0.00164 -1.57966 D97 2.07702 -0.00013 0.00000 -0.01337 -0.01339 2.06363 D98 1.86769 -0.00004 0.00000 -0.00281 -0.00281 1.86488 D99 1.75062 0.00003 0.00000 -0.00255 -0.00255 1.74807 D100 2.25227 0.00003 0.00000 -0.00158 -0.00157 2.25070 D101 -0.07897 0.00000 0.00000 -0.00167 -0.00167 -0.08064 D102 -2.70383 -0.00017 0.00000 -0.01668 -0.01671 -2.72054 D103 -1.25830 0.00002 0.00000 -0.00082 -0.00081 -1.25911 D104 -1.37536 0.00009 0.00000 -0.00056 -0.00056 -1.37592 D105 -0.87372 0.00009 0.00000 0.00041 0.00043 -0.87329 D106 3.07823 0.00007 0.00000 0.00032 0.00032 3.07855 D107 0.45337 -0.00010 0.00000 -0.01469 -0.01471 0.43865 D108 -0.36448 0.00001 0.00000 -0.00012 -0.00012 -0.36459 D109 -0.24801 -0.00006 0.00000 -0.00011 -0.00011 -0.24812 D110 -0.74832 -0.00006 0.00000 -0.00096 -0.00097 -0.74929 D111 1.58164 -0.00006 0.00000 -0.00283 -0.00284 1.57881 D112 -2.07543 0.00013 0.00000 0.01473 0.01476 -2.06067 D113 -1.86717 0.00005 0.00000 0.00285 0.00284 -1.86433 D114 -1.75071 -0.00002 0.00000 0.00286 0.00286 -1.74785 D115 -2.25101 -0.00002 0.00000 0.00200 0.00199 -2.24902 D116 0.07895 -0.00002 0.00000 0.00013 0.00013 0.07907 D117 2.70506 0.00016 0.00000 0.01769 0.01772 2.72278 D118 1.25924 -0.00002 0.00000 0.00084 0.00084 1.26008 D119 1.37570 -0.00009 0.00000 0.00085 0.00085 1.37655 D120 0.87540 -0.00009 0.00000 -0.00001 -0.00002 0.87538 D121 -3.07783 -0.00009 0.00000 -0.00188 -0.00188 -3.07971 D122 -0.45172 0.00010 0.00000 0.01569 0.01572 -0.43600 D123 -0.00041 0.00001 0.00000 0.00024 0.00024 -0.00017 D124 0.43607 0.00006 0.00000 0.00172 0.00172 0.43779 D125 0.00820 0.00004 0.00000 -0.00007 -0.00007 0.00813 D126 -1.86498 0.00022 0.00000 0.00664 0.00664 -1.85833 D127 1.84118 -0.00007 0.00000 -0.01318 -0.01319 1.82799 D128 -0.43682 -0.00005 0.00000 -0.00170 -0.00170 -0.43853 D129 -0.00034 0.00000 0.00000 -0.00023 -0.00023 -0.00057 D130 -0.42821 -0.00002 0.00000 -0.00201 -0.00202 -0.43023 D131 -2.30139 0.00016 0.00000 0.00470 0.00469 -2.29669 D132 1.40477 -0.00013 0.00000 -0.01513 -0.01514 1.38963 D133 -0.00938 -0.00003 0.00000 0.00076 0.00076 -0.00861 D134 0.42710 0.00002 0.00000 0.00223 0.00224 0.42934 D135 -0.00077 0.00001 0.00000 0.00045 0.00045 -0.00032 D136 -1.87394 0.00018 0.00000 0.00716 0.00716 -1.86678 D137 1.83222 -0.00011 0.00000 -0.01267 -0.01267 1.81955 D138 1.86458 -0.00020 0.00000 -0.00549 -0.00549 1.85909 D139 2.30106 -0.00015 0.00000 -0.00401 -0.00401 2.29705 D140 1.87318 -0.00017 0.00000 -0.00580 -0.00580 1.86739 D141 0.00001 0.00001 0.00000 0.00091 0.00091 0.00092 D142 -2.57701 -0.00028 0.00000 -0.01891 -0.01892 -2.59594 D143 -1.84279 0.00006 0.00000 0.01142 0.01143 -1.83136 D144 -1.40631 0.00011 0.00000 0.01290 0.01291 -1.39340 D145 -1.83418 0.00010 0.00000 0.01112 0.01112 -1.82306 D146 2.57583 0.00027 0.00000 0.01782 0.01783 2.59366 D147 -0.00120 -0.00002 0.00000 -0.00200 -0.00200 -0.00320 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.027134 0.001800 NO RMS Displacement 0.004364 0.001200 NO Predicted change in Energy=-6.325429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423377 -1.368187 0.112292 2 6 0 -1.419393 1.366126 0.109713 3 6 0 -2.350681 0.700350 -0.684010 4 6 0 -2.351896 -0.701475 -0.683242 5 1 0 -1.305746 -2.444794 0.013071 6 1 0 -1.302038 2.442828 0.010858 7 1 0 -2.896591 1.237243 -1.456476 8 1 0 -2.898182 -1.238306 -1.455484 9 6 0 -1.035365 -0.779176 1.452886 10 1 0 -0.077833 -1.184611 1.791162 11 1 0 -1.776558 -1.139803 2.178416 12 6 0 -1.033476 0.778115 1.451736 13 1 0 -1.773857 1.141851 2.176432 14 1 0 -0.074791 1.181362 1.789169 15 8 0 2.033978 0.000957 0.399717 16 6 0 1.479613 1.138737 -0.197737 17 6 0 1.480543 -1.136971 -0.199221 18 6 0 0.391602 0.701061 -1.101670 19 8 0 1.879750 2.242119 0.061349 20 6 0 0.393045 -0.699287 -1.102903 21 8 0 1.881967 -2.240116 0.059075 22 1 0 0.109148 1.339569 -1.926215 23 1 0 0.109453 -1.337606 -1.927133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734317 0.000000 3 C 2.402673 1.393037 0.000000 4 C 1.392669 2.402772 1.401825 0.000000 5 H 1.087550 3.813839 3.386700 2.149056 0.000000 6 H 3.814295 1.087580 2.149122 3.386830 4.887624 7 H 3.379299 2.156774 1.087647 2.157131 4.271739 8 H 2.156350 3.379309 2.157154 1.087647 2.479540 9 C 1.514820 2.560061 2.912967 2.510445 2.218210 10 H 2.159350 3.336662 3.852972 3.395211 2.501488 11 H 2.108498 3.269064 3.450980 2.951648 2.571650 12 C 2.559834 1.515161 2.510476 2.912996 3.539920 13 H 3.268608 2.108855 2.951233 3.451045 4.214651 14 H 3.336285 2.159320 3.395242 3.852674 4.221230 15 O 3.729674 3.724723 4.570433 4.571882 4.157518 16 C 3.848134 2.924118 3.885846 4.278148 4.543607 17 C 2.929718 3.843249 4.276569 3.887353 3.085267 18 C 3.008262 2.278039 2.773907 3.109497 3.744335 19 O 4.893623 3.413802 4.563898 5.208261 5.667175 20 C 2.285501 3.003548 3.108454 2.776836 2.679195 21 O 3.418828 4.889430 5.207094 4.565528 3.194609 22 H 3.719689 2.546005 2.828857 3.430390 4.481535 23 H 2.551423 3.714334 3.427955 2.830224 2.644437 6 7 8 9 10 6 H 0.000000 7 H 2.479739 0.000000 8 H 4.271836 2.475550 0.000000 9 C 3.540038 3.999312 3.484180 0.000000 10 H 4.222141 4.935375 4.300926 1.093469 0.000000 11 H 4.214110 4.485227 3.804336 1.098095 1.742882 12 C 2.218000 3.484206 3.999377 1.557293 2.209244 13 H 2.569993 3.803636 4.485540 2.181567 2.904713 14 H 2.501964 4.301150 4.934988 2.208958 2.365976 15 O 4.152463 5.411504 5.413294 3.337460 2.793105 16 C 3.079244 4.554700 5.137836 3.567641 3.432099 17 C 4.538926 5.135843 4.556501 3.031050 2.528325 18 C 2.672057 3.350462 3.835233 3.279191 3.484911 19 O 3.188512 5.111458 6.102686 4.422951 4.308928 20 C 3.739874 3.833650 3.353660 2.928958 2.972016 21 O 5.663054 6.101110 5.113447 3.547940 2.820467 22 H 2.638347 3.043944 3.988867 4.149375 4.497259 23 H 4.476583 3.985934 3.046011 3.612060 3.726151 11 12 13 14 15 11 H 0.000000 12 C 2.181432 0.000000 13 H 2.281657 1.098021 0.000000 14 H 2.904364 1.093410 1.743089 0.000000 15 O 4.357211 3.334666 4.354075 2.787623 0.000000 16 C 4.630388 3.027611 4.027624 2.523051 1.399578 17 C 4.032600 3.565601 4.629025 3.427452 1.399964 18 C 4.341504 2.925178 3.953411 2.967350 2.332747 19 O 5.411835 3.544485 4.362684 2.816168 2.271802 20 C 3.958318 3.277783 4.340425 3.481350 2.332567 21 O 4.368878 4.421429 5.411650 4.304491 2.271905 22 H 5.152782 3.609899 4.518463 3.723297 3.302547 23 H 4.522355 4.147207 5.151098 4.493334 3.302995 16 17 18 19 20 16 C 0.000000 17 C 2.275709 0.000000 18 C 1.480683 2.319174 0.000000 19 O 1.201951 3.412552 2.437633 0.000000 20 C 2.319114 1.480155 1.400350 3.495374 0.000000 21 O 3.412403 1.201993 3.495574 4.482236 2.437464 22 H 2.214981 3.316095 1.080438 2.810700 2.217065 23 H 3.316689 2.214909 2.217467 4.461215 1.080384 21 22 23 21 O 0.000000 22 H 4.460763 0.000000 23 H 2.810934 2.677175 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 1.418062 1.366405 0.100456 2 6 0 1.410266 -1.367900 0.097979 3 6 0 2.337649 -0.703433 -0.701395 4 6 0 2.340814 0.698388 -0.700674 5 1 0 1.301327 2.443172 0.001919 6 1 0 1.290820 -2.444440 -0.000132 7 1 0 2.878119 -1.241100 -1.477141 8 1 0 2.883153 1.234445 -1.476230 9 6 0 1.037368 0.777960 1.443395 10 1 0 0.082469 1.184731 1.787459 11 1 0 1.783447 1.137572 2.164407 12 6 0 1.033311 -0.779327 1.442301 13 1 0 1.777566 -1.144076 2.162504 14 1 0 0.076130 -1.181235 1.785552 15 8 0 -2.039384 0.002069 0.408877 16 6 0 -1.490232 -1.136492 -0.191895 17 6 0 -1.488011 1.139215 -0.193438 18 6 0 -0.407115 -0.700345 -1.102420 19 8 0 -1.890322 -2.239312 0.069643 20 6 0 -0.406621 0.700004 -1.103684 21 8 0 -1.886330 2.242922 0.067255 22 1 0 -0.130552 -1.339261 -1.928644 23 1 0 -0.127146 1.337911 -1.929637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1988253 0.8547120 0.6584650 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9241465799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679291725 A.U. after 11 cycles Convg = 0.9561D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068957 0.000409547 -0.000354547 2 6 0.000883024 -0.000378153 -0.000235630 3 6 0.000036263 -0.000001759 0.000075244 4 6 0.000009291 0.000037521 0.000018055 5 1 0.000219051 0.000081461 -0.000289972 6 1 0.000244331 -0.000092968 -0.000311725 7 1 0.000036556 0.000248501 0.000121982 8 1 0.000016648 -0.000243064 0.000124837 9 6 -0.000350753 -0.000381665 0.000268665 10 1 0.000040918 0.000032306 0.000056446 11 1 -0.000045091 0.000051831 -0.000077897 12 6 -0.000315947 0.000369028 0.000152006 13 1 -0.000049014 -0.000058223 -0.000074982 14 1 0.000013024 -0.000006943 0.000144003 15 8 -0.000109761 0.000041396 -0.000139292 16 6 -0.000263948 0.000170440 -0.000229586 17 6 -0.000294856 -0.000248953 -0.000229931 18 6 -0.000336219 0.000080486 0.000188035 19 8 -0.000099327 0.000214093 0.000206864 20 6 -0.000250987 -0.000128551 0.000242314 21 8 -0.000105542 -0.000190173 0.000215861 22 1 -0.000153245 -0.000099291 0.000057658 23 1 -0.000193374 0.000093133 0.000071592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068957 RMS 0.000255067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296438 RMS 0.000083748 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00507 0.00195 0.00930 0.01201 0.01725 Eigenvalues --- 0.01789 0.02282 0.02376 0.02533 0.02620 Eigenvalues --- 0.02782 0.02883 0.02962 0.03065 0.03155 Eigenvalues --- 0.03313 0.03403 0.03608 0.03612 0.04357 Eigenvalues --- 0.04800 0.04989 0.05132 0.05715 0.06019 Eigenvalues --- 0.06243 0.06470 0.07365 0.07522 0.07722 Eigenvalues --- 0.08349 0.09493 0.09517 0.10589 0.10805 Eigenvalues --- 0.12868 0.13834 0.16329 0.17661 0.17678 Eigenvalues --- 0.20880 0.21288 0.24897 0.26849 0.26905 Eigenvalues --- 0.28063 0.28202 0.29716 0.30378 0.31343 Eigenvalues --- 0.31453 0.32165 0.32296 0.33734 0.33994 Eigenvalues --- 0.33994 0.35114 0.35114 0.40927 0.43210 Eigenvalues --- 0.45871 1.04182 1.04185 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R10 R5 1 0.41851 0.32622 0.26460 0.25685 0.19099 R16 R13 R15 D146 D23 1 0.18513 0.18210 0.14237 0.12665 0.11786 RFO step: Lambda0=5.396017518D-05 Lambda=-4.06954725D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430278 RMS(Int)= 0.00004123 Iteration 2 RMS(Cart)= 0.00003036 RMS(Int)= 0.00002850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63176 -0.00003 0.00000 -0.00594 -0.00596 2.62580 R2 2.05517 0.00006 0.00000 0.00013 0.00014 2.05532 R3 2.86259 -0.00003 0.00000 0.00029 0.00027 2.86286 R4 4.31897 -0.00026 0.00000 0.00951 0.00951 4.32848 R5 4.82149 -0.00017 0.00000 -0.00860 -0.00859 4.81290 R6 2.63246 -0.00008 0.00000 -0.00943 -0.00941 2.62305 R7 2.05523 0.00005 0.00000 -0.00039 -0.00037 2.05486 R8 2.86324 -0.00005 0.00000 -0.00231 -0.00230 2.86094 R9 4.30487 -0.00022 0.00000 0.05415 0.05410 4.35897 R10 4.81125 -0.00014 0.00000 0.02489 0.02489 4.83614 R11 2.64907 0.00004 0.00000 0.00639 0.00641 2.65547 R12 2.05535 0.00002 0.00000 0.00018 0.00018 2.05553 R13 5.24192 -0.00022 0.00000 0.01980 0.01983 5.26175 R14 2.05535 0.00002 0.00000 0.00010 0.00010 2.05546 R15 5.24746 -0.00021 0.00000 0.00189 0.00189 5.24935 R16 5.06294 -0.00030 0.00000 -0.00548 -0.00551 5.05744 R17 5.04946 -0.00028 0.00000 0.03068 0.03065 5.08011 R18 2.06636 -0.00003 0.00000 -0.00022 -0.00022 2.06614 R19 2.07510 -0.00004 0.00000 -0.00025 -0.00025 2.07485 R20 2.94286 0.00021 0.00000 0.00074 0.00074 2.94360 R21 4.77784 0.00002 0.00000 -0.00515 -0.00513 4.77272 R22 2.07496 -0.00004 0.00000 0.00005 0.00005 2.07501 R23 2.06625 -0.00002 0.00000 -0.00017 -0.00017 2.06608 R24 4.76788 0.00005 0.00000 0.00777 0.00779 4.77567 R25 2.64482 0.00005 0.00000 0.00139 0.00137 2.64619 R26 2.64555 0.00009 0.00000 0.00039 0.00036 2.64591 R27 2.79808 -0.00020 0.00000 -0.00360 -0.00358 2.79450 R28 2.27136 0.00021 0.00000 0.00053 0.00053 2.27188 R29 2.79709 -0.00021 0.00000 -0.00107 -0.00106 2.79602 R30 2.27144 0.00019 0.00000 0.00018 0.00018 2.27162 R31 2.64628 0.00007 0.00000 -0.00946 -0.00946 2.63682 R32 2.04173 -0.00004 0.00000 -0.00202 -0.00200 2.03973 R33 2.04163 -0.00003 0.00000 -0.00131 -0.00130 2.04033 A1 2.08738 -0.00008 0.00000 0.00022 0.00021 2.08759 A2 2.08307 -0.00003 0.00000 0.00151 0.00150 2.08457 A3 1.50897 -0.00001 0.00000 -0.00325 -0.00325 1.50572 A4 2.02412 0.00006 0.00000 0.00099 0.00099 2.02511 A5 1.44442 -0.00007 0.00000 -0.00729 -0.00726 1.43716 A6 1.72457 0.00017 0.00000 0.00345 0.00346 1.72803 A7 2.15178 0.00019 0.00000 0.00431 0.00430 2.15608 A8 2.08690 -0.00009 0.00000 0.00247 0.00230 2.08921 A9 2.08228 -0.00002 0.00000 0.00529 0.00521 2.08748 A10 1.51151 -0.00002 0.00000 -0.00938 -0.00936 1.50215 A11 2.02331 0.00006 0.00000 0.00395 0.00382 2.02713 A12 1.44331 -0.00007 0.00000 -0.00820 -0.00816 1.43515 A13 1.72664 0.00016 0.00000 -0.00524 -0.00524 1.72141 A14 2.15474 0.00017 0.00000 -0.00780 -0.00782 2.14691 A15 2.06940 -0.00002 0.00000 0.00154 0.00156 2.07095 A16 2.09936 -0.00005 0.00000 -0.00385 -0.00379 2.09557 A17 2.08700 0.00006 0.00000 0.00177 0.00168 2.08868 A18 1.57199 0.00000 0.00000 -0.00612 -0.00613 1.56586 A19 1.97049 -0.00005 0.00000 -0.00967 -0.00966 1.96083 A20 2.06970 -0.00002 0.00000 -0.00012 -0.00012 2.06958 A21 2.09921 -0.00005 0.00000 -0.00317 -0.00317 2.09604 A22 2.08704 0.00006 0.00000 0.00224 0.00224 2.08928 A23 1.56907 0.00001 0.00000 0.00310 0.00311 1.57218 A24 1.97097 -0.00004 0.00000 -0.01135 -0.01136 1.95962 A25 1.93254 -0.00005 0.00000 -0.00065 -0.00067 1.93188 A26 1.85890 0.00004 0.00000 -0.00052 -0.00052 1.85839 A27 1.96979 -0.00006 0.00000 0.00036 0.00035 1.97014 A28 1.83890 0.00002 0.00000 0.00195 0.00195 1.84085 A29 1.94975 0.00003 0.00000 -0.00165 -0.00163 1.94812 A30 1.90680 0.00003 0.00000 0.00071 0.00071 1.90751 A31 1.86420 -0.00010 0.00000 0.00314 0.00313 1.86733 A32 1.96972 -0.00005 0.00000 0.00054 0.00056 1.97028 A33 1.85905 0.00003 0.00000 -0.00032 -0.00031 1.85874 A34 1.93215 -0.00003 0.00000 0.00059 0.00058 1.93272 A35 1.90706 0.00003 0.00000 -0.00080 -0.00081 1.90625 A36 1.94941 0.00001 0.00000 -0.00142 -0.00143 1.94798 A37 1.83937 0.00001 0.00000 0.00150 0.00151 1.84087 A38 1.86598 -0.00012 0.00000 0.00372 0.00371 1.86969 A39 1.89818 0.00013 0.00000 0.00032 0.00031 1.89849 A40 1.49231 -0.00005 0.00000 -0.00121 -0.00119 1.49111 A41 1.60385 0.00014 0.00000 0.00691 0.00692 1.61077 A42 1.59064 -0.00011 0.00000 -0.00710 -0.00711 1.58353 A43 1.88742 -0.00012 0.00000 -0.00222 -0.00220 1.88522 A44 2.12046 0.00008 0.00000 0.00076 0.00075 2.12121 A45 2.27518 0.00004 0.00000 0.00142 0.00141 2.27659 A46 1.49290 -0.00006 0.00000 -0.00345 -0.00345 1.48945 A47 1.60415 0.00014 0.00000 0.00567 0.00567 1.60982 A48 1.59018 -0.00010 0.00000 -0.00521 -0.00521 1.58497 A49 1.88735 -0.00014 0.00000 -0.00228 -0.00229 1.88506 A50 2.12002 0.00008 0.00000 0.00153 0.00151 2.12153 A51 2.27569 0.00005 0.00000 0.00070 0.00071 2.27640 A52 1.74490 -0.00013 0.00000 -0.00812 -0.00811 1.73679 A53 1.86840 0.00000 0.00000 -0.00388 -0.00388 1.86453 A54 0.81051 0.00001 0.00000 -0.00537 -0.00538 0.80513 A55 2.25827 -0.00012 0.00000 -0.01161 -0.01162 2.24665 A56 1.57169 0.00001 0.00000 -0.00064 -0.00064 1.57105 A57 1.42691 0.00001 0.00000 -0.01136 -0.01132 1.41559 A58 1.58968 -0.00011 0.00000 -0.00627 -0.00628 1.58340 A59 2.28216 0.00004 0.00000 -0.00589 -0.00589 2.27626 A60 1.33545 0.00000 0.00000 -0.01060 -0.01056 1.32489 A61 1.87064 0.00006 0.00000 0.00316 0.00313 1.87377 A62 2.07522 0.00002 0.00000 0.00569 0.00548 2.08071 A63 2.20256 -0.00004 0.00000 0.00492 0.00481 2.20737 A64 1.74443 -0.00013 0.00000 -0.00683 -0.00683 1.73760 A65 1.86647 -0.00001 0.00000 0.00224 0.00224 1.86871 A66 0.80896 0.00003 0.00000 -0.00081 -0.00082 0.80815 A67 2.25722 -0.00011 0.00000 -0.00799 -0.00800 2.24922 A68 1.57043 -0.00001 0.00000 0.00367 0.00366 1.57409 A69 1.42564 0.00001 0.00000 -0.00970 -0.00968 1.41596 A70 1.58970 -0.00012 0.00000 -0.00675 -0.00675 1.58295 A71 2.27902 0.00003 0.00000 0.00331 0.00330 2.28232 A72 1.33503 0.00000 0.00000 -0.00840 -0.00836 1.32667 A73 1.87122 0.00007 0.00000 0.00162 0.00164 1.87285 A74 2.07593 0.00002 0.00000 0.00548 0.00539 2.08132 A75 2.20337 -0.00005 0.00000 0.00055 0.00052 2.20389 D1 -2.97916 0.00006 0.00000 0.00318 0.00318 -2.97599 D2 -0.08717 0.00003 0.00000 -0.00115 -0.00115 -0.08832 D3 0.61963 0.00019 0.00000 -0.00369 -0.00369 0.61594 D4 -2.77156 0.00016 0.00000 -0.00802 -0.00802 -2.77957 D5 -1.58976 -0.00001 0.00000 -0.00723 -0.00722 -1.59698 D6 1.30223 -0.00004 0.00000 -0.01157 -0.01155 1.29069 D7 -2.78727 -0.00013 0.00000 0.00482 0.00482 -2.78246 D8 1.50535 -0.00014 0.00000 0.00312 0.00312 1.50848 D9 -0.58691 -0.00017 0.00000 0.00238 0.00239 -0.58452 D10 0.79546 0.00003 0.00000 -0.00161 -0.00161 0.79385 D11 -1.19511 0.00002 0.00000 -0.00330 -0.00330 -1.19841 D12 2.99582 -0.00001 0.00000 -0.00404 -0.00404 2.99178 D13 -1.02830 -0.00002 0.00000 0.00569 0.00569 -1.02261 D14 -3.01886 -0.00003 0.00000 0.00400 0.00400 -3.01486 D15 1.17206 -0.00006 0.00000 0.00325 0.00326 1.17533 D16 -0.92807 -0.00003 0.00000 0.00483 0.00481 -0.92326 D17 -2.91863 -0.00005 0.00000 0.00314 0.00312 -2.91551 D18 1.27229 -0.00007 0.00000 0.00240 0.00239 1.27468 D19 0.85328 0.00004 0.00000 -0.00020 -0.00020 0.85308 D20 -1.09383 0.00001 0.00000 0.00005 0.00005 -1.09379 D21 2.98200 -0.00008 0.00000 -0.01678 -0.01679 2.96522 D22 0.09087 -0.00005 0.00000 -0.01461 -0.01460 0.07627 D23 -0.62202 -0.00018 0.00000 0.01234 0.01238 -0.60964 D24 2.77003 -0.00015 0.00000 0.01451 0.01457 2.78461 D25 1.59231 0.00000 0.00000 -0.00134 -0.00136 1.59095 D26 -1.29882 0.00004 0.00000 0.00084 0.00083 -1.29799 D27 0.58833 0.00017 0.00000 -0.01281 -0.01285 0.57548 D28 -1.50430 0.00014 0.00000 -0.01193 -0.01198 -1.51628 D29 2.78788 0.00013 0.00000 -0.01381 -0.01387 2.77402 D30 -2.99935 0.00003 0.00000 0.01488 0.01490 -2.98444 D31 1.19120 0.00000 0.00000 0.01576 0.01578 1.20698 D32 -0.79980 -0.00001 0.00000 0.01388 0.01389 -0.78591 D33 -1.17510 0.00007 0.00000 0.00077 0.00078 -1.17432 D34 3.01545 0.00004 0.00000 0.00165 0.00166 3.01711 D35 1.02445 0.00003 0.00000 -0.00023 -0.00023 1.02421 D36 -1.27615 0.00008 0.00000 0.00222 0.00221 -1.27393 D37 2.91440 0.00005 0.00000 0.00310 0.00309 2.91749 D38 0.92340 0.00004 0.00000 0.00122 0.00120 0.92460 D39 -0.85284 -0.00003 0.00000 0.00135 0.00134 -0.85150 D40 1.09443 -0.00001 0.00000 0.00035 0.00036 1.09479 D41 0.00153 -0.00001 0.00000 -0.00435 -0.00435 -0.00282 D42 -2.89224 0.00004 0.00000 0.00074 0.00075 -2.89150 D43 -0.85806 0.00001 0.00000 -0.01010 -0.01010 -0.86816 D44 2.89447 -0.00006 0.00000 -0.00733 -0.00733 2.88714 D45 0.00070 -0.00001 0.00000 -0.00224 -0.00223 -0.00153 D46 2.03488 -0.00004 0.00000 -0.01308 -0.01308 2.02180 D47 0.85902 -0.00002 0.00000 0.00751 0.00751 0.86653 D48 -2.03475 0.00003 0.00000 0.01261 0.01260 -2.02215 D49 -0.00057 0.00000 0.00000 0.00177 0.00176 0.00119 D50 -2.68967 -0.00006 0.00000 -0.00131 -0.00131 -2.69098 D51 -1.96262 -0.00006 0.00000 -0.00320 -0.00318 -1.96580 D52 0.00113 -0.00001 0.00000 -0.00350 -0.00349 -0.00237 D53 2.21119 -0.00005 0.00000 0.00283 0.00279 2.21397 D54 1.45664 -0.00011 0.00000 0.00239 0.00236 1.45900 D55 2.18370 -0.00011 0.00000 0.00050 0.00048 2.18418 D56 -2.13574 -0.00006 0.00000 0.00020 0.00017 -2.13557 D57 0.07432 -0.00010 0.00000 0.00653 0.00645 0.08077 D58 2.69017 0.00005 0.00000 -0.00195 -0.00196 2.68822 D59 1.96417 0.00004 0.00000 -0.00078 -0.00081 1.96336 D60 0.00113 -0.00001 0.00000 -0.00349 -0.00350 -0.00237 D61 -2.21013 0.00005 0.00000 -0.00444 -0.00441 -2.21454 D62 -1.45744 0.00011 0.00000 -0.00091 -0.00092 -1.45836 D63 -2.18344 0.00010 0.00000 0.00025 0.00023 -2.18321 D64 2.13670 0.00005 0.00000 -0.00245 -0.00246 2.13424 D65 -0.07455 0.00011 0.00000 -0.00341 -0.00337 -0.07792 D66 0.78419 -0.00014 0.00000 -0.00731 -0.00732 0.77687 D67 2.78734 -0.00011 0.00000 -0.00717 -0.00718 2.78016 D68 -1.42732 -0.00005 0.00000 -0.00601 -0.00602 -1.43334 D69 -0.00057 0.00001 0.00000 0.00577 0.00576 0.00519 D70 2.06422 0.00003 0.00000 0.00518 0.00518 2.06940 D71 -2.19082 0.00007 0.00000 0.00569 0.00569 -2.18513 D72 2.19054 -0.00008 0.00000 0.00386 0.00384 2.19437 D73 -2.02786 -0.00005 0.00000 0.00327 0.00326 -2.02460 D74 0.00029 -0.00002 0.00000 0.00378 0.00377 0.00406 D75 -2.06504 -0.00002 0.00000 0.00573 0.00571 -2.05933 D76 -0.00025 0.00000 0.00000 0.00513 0.00513 0.00488 D77 2.02789 0.00004 0.00000 0.00565 0.00565 2.03354 D78 1.78156 -0.00008 0.00000 0.00397 0.00397 1.78553 D79 -0.10424 0.00007 0.00000 0.00670 0.00672 -0.09751 D80 -2.38141 0.00001 0.00000 0.00600 0.00603 -2.37538 D81 -0.77897 0.00012 0.00000 -0.00632 -0.00632 -0.78530 D82 1.43188 0.00005 0.00000 -0.00623 -0.00624 1.42564 D83 -2.78236 0.00010 0.00000 -0.00704 -0.00706 -2.78942 D84 -1.78422 0.00007 0.00000 0.00199 0.00199 -1.78223 D85 0.10165 -0.00006 0.00000 -0.00075 -0.00072 0.10093 D86 2.37832 -0.00002 0.00000 0.00062 0.00062 2.37894 D87 1.71142 0.00009 0.00000 0.00198 0.00197 1.71339 D88 0.13151 -0.00005 0.00000 -0.00509 -0.00510 0.12641 D89 -3.02582 -0.00007 0.00000 -0.00719 -0.00720 -3.03302 D90 -1.71136 -0.00009 0.00000 -0.00210 -0.00209 -1.71345 D91 -0.13094 0.00005 0.00000 0.00293 0.00294 -0.12799 D92 3.02601 0.00008 0.00000 0.00629 0.00631 3.03232 D93 0.36586 0.00001 0.00000 -0.00213 -0.00212 0.36374 D94 0.24905 0.00005 0.00000 0.00020 0.00019 0.24924 D95 0.75168 0.00005 0.00000 -0.00384 -0.00384 0.74785 D96 -1.57966 0.00004 0.00000 0.00438 0.00440 -1.57526 D97 2.06363 -0.00001 0.00000 -0.02030 -0.02034 2.04329 D98 1.86488 0.00000 0.00000 -0.00117 -0.00116 1.86372 D99 1.74807 0.00004 0.00000 0.00116 0.00115 1.74921 D100 2.25070 0.00004 0.00000 -0.00288 -0.00288 2.24782 D101 -0.08064 0.00003 0.00000 0.00535 0.00536 -0.07528 D102 -2.72054 -0.00002 0.00000 -0.01934 -0.01938 -2.73993 D103 -1.25911 0.00003 0.00000 0.00120 0.00121 -1.25790 D104 -1.37592 0.00007 0.00000 0.00353 0.00351 -1.37241 D105 -0.87329 0.00008 0.00000 -0.00051 -0.00051 -0.87380 D106 3.07855 0.00006 0.00000 0.00771 0.00773 3.08628 D107 0.43865 0.00001 0.00000 -0.01697 -0.01701 0.42164 D108 -0.36459 -0.00002 0.00000 -0.00145 -0.00145 -0.36605 D109 -0.24812 -0.00005 0.00000 -0.00360 -0.00358 -0.25170 D110 -0.74929 -0.00006 0.00000 -0.00238 -0.00239 -0.75168 D111 1.57881 -0.00006 0.00000 -0.00124 -0.00125 1.57755 D112 -2.06067 0.00000 0.00000 0.01180 0.01184 -2.04883 D113 -1.86433 0.00000 0.00000 0.00036 0.00036 -1.86397 D114 -1.74785 -0.00003 0.00000 -0.00179 -0.00176 -1.74962 D115 -2.24902 -0.00005 0.00000 -0.00057 -0.00057 -2.24960 D116 0.07907 -0.00004 0.00000 0.00057 0.00056 0.07964 D117 2.72278 0.00002 0.00000 0.01361 0.01366 2.73644 D118 1.26008 -0.00003 0.00000 -0.00340 -0.00341 1.25666 D119 1.37655 -0.00006 0.00000 -0.00555 -0.00554 1.37101 D120 0.87538 -0.00008 0.00000 -0.00434 -0.00435 0.87103 D121 -3.07971 -0.00007 0.00000 -0.00319 -0.00321 -3.08292 D122 -0.43600 -0.00002 0.00000 0.00984 0.00989 -0.42612 D123 -0.00017 0.00000 0.00000 -0.00017 -0.00017 -0.00034 D124 0.43779 0.00002 0.00000 -0.00077 -0.00078 0.43701 D125 0.00813 0.00005 0.00000 -0.00026 -0.00027 0.00786 D126 -1.85833 0.00012 0.00000 0.00592 0.00591 -1.85242 D127 1.82799 0.00003 0.00000 -0.01020 -0.01021 1.81779 D128 -0.43853 -0.00001 0.00000 0.00236 0.00237 -0.43615 D129 -0.00057 0.00000 0.00000 0.00177 0.00177 0.00120 D130 -0.43023 0.00003 0.00000 0.00227 0.00228 -0.42795 D131 -2.29669 0.00011 0.00000 0.00846 0.00846 -2.28823 D132 1.38963 0.00001 0.00000 -0.00767 -0.00766 1.38198 D133 -0.00861 -0.00004 0.00000 -0.00023 -0.00022 -0.00884 D134 0.42934 -0.00002 0.00000 -0.00083 -0.00083 0.42851 D135 -0.00032 0.00000 0.00000 -0.00033 -0.00032 -0.00064 D136 -1.86678 0.00008 0.00000 0.00586 0.00586 -1.86092 D137 1.81955 -0.00001 0.00000 -0.01026 -0.01026 1.80929 D138 1.85909 -0.00012 0.00000 -0.00960 -0.00961 1.84948 D139 2.29705 -0.00010 0.00000 -0.01020 -0.01022 2.28683 D140 1.86739 -0.00007 0.00000 -0.00969 -0.00970 1.85768 D141 0.00092 0.00000 0.00000 -0.00351 -0.00352 -0.00260 D142 -2.59594 -0.00009 0.00000 -0.01963 -0.01964 -2.61558 D143 -1.83136 -0.00003 0.00000 0.01763 0.01765 -1.81371 D144 -1.39340 -0.00002 0.00000 0.01704 0.01704 -1.37636 D145 -1.82306 0.00001 0.00000 0.01754 0.01756 -1.80550 D146 2.59366 0.00009 0.00000 0.02373 0.02374 2.61740 D147 -0.00320 -0.00001 0.00000 0.00760 0.00762 0.00442 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.025043 0.001800 NO RMS Displacement 0.004310 0.001200 NO Predicted change in Energy= 7.138899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421761 -1.365910 0.112851 2 6 0 -1.431792 1.369634 0.118067 3 6 0 -2.350725 0.703095 -0.680675 4 6 0 -2.347579 -0.702115 -0.682756 5 1 0 -1.298069 -2.441574 0.010003 6 1 0 -1.305345 2.444423 0.012025 7 1 0 -2.889501 1.241523 -1.457205 8 1 0 -2.884930 -1.241196 -1.459761 9 6 0 -1.035167 -0.777482 1.454270 10 1 0 -0.075471 -1.179399 1.790233 11 1 0 -1.775146 -1.141730 2.179029 12 6 0 -1.037085 0.780202 1.455530 13 1 0 -1.774789 1.140180 2.184859 14 1 0 -0.077001 1.183788 1.788260 15 8 0 2.031842 -0.001748 0.398524 16 6 0 1.479937 1.136615 -0.201797 17 6 0 1.478600 -1.140091 -0.200253 18 6 0 0.400186 0.696150 -1.111158 19 8 0 1.875345 2.240903 0.061937 20 6 0 0.397368 -0.699188 -1.108952 21 8 0 1.872826 -2.244497 0.064110 22 1 0 0.105101 1.337083 -1.927973 23 1 0 0.102470 -1.338683 -1.927383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735567 0.000000 3 C 2.402798 1.388056 0.000000 4 C 1.389515 2.402525 1.405215 0.000000 5 H 1.087626 3.815084 3.387339 2.146416 0.000000 6 H 3.813444 1.087385 2.145897 3.386691 4.886003 7 H 3.379059 2.150071 1.087742 2.161291 4.272067 8 H 2.151634 3.378991 2.161624 1.087700 2.473710 9 C 1.514961 2.559855 2.912180 2.508981 2.219060 10 H 2.158910 3.336662 3.850448 3.392042 2.501410 11 H 2.108134 3.266864 3.451460 2.951398 2.573300 12 C 2.560578 1.513946 2.508977 2.913233 3.540833 13 H 3.270831 2.107588 2.955339 3.456205 4.217372 14 H 3.334117 2.158598 3.390653 3.849425 4.218585 15 O 3.724234 3.735787 4.568191 4.564977 4.146325 16 C 3.844670 2.938500 3.884744 4.273422 4.534932 17 C 2.925939 3.856219 4.276899 3.881272 3.073752 18 C 3.011607 2.306668 2.784398 3.112698 3.739837 19 O 4.886982 3.420441 4.558069 5.200866 5.656752 20 C 2.290535 3.021825 3.114777 2.777839 2.676280 21 O 3.410072 4.897484 5.203978 4.555060 3.177474 22 H 3.715164 2.559175 2.826442 3.424111 4.472458 23 H 2.546876 3.724622 3.426559 2.820826 2.632744 6 7 8 9 10 6 H 0.000000 7 H 2.472884 0.000000 8 H 4.271420 2.482724 0.000000 9 C 3.540302 3.998953 3.482561 0.000000 10 H 4.219798 4.932087 4.296434 1.093354 0.000000 11 H 4.216291 4.488193 3.805562 1.097962 1.743982 12 C 2.219302 3.482569 3.999938 1.557686 2.208339 13 H 2.577331 3.810182 4.492952 2.181337 2.902388 14 H 2.500608 4.294943 4.930989 2.208215 2.363188 15 O 4.155713 5.404541 5.400380 3.335102 2.786483 16 C 3.084457 4.547422 5.127234 3.568203 3.428032 17 C 4.543583 5.131502 4.542794 3.031163 2.525612 18 C 2.688277 3.352494 3.829728 3.288351 3.487407 19 O 3.187585 5.100030 6.091042 4.418181 4.300135 20 C 3.746747 3.832903 3.345194 2.937412 2.976484 21 O 5.664755 6.094792 5.095590 3.541341 2.812436 22 H 2.641808 3.032885 3.975806 4.148634 4.493367 23 H 4.478296 3.978746 3.025349 3.611750 3.725279 11 12 13 14 15 11 H 0.000000 12 C 2.182202 0.000000 13 H 2.281917 1.098050 0.000000 14 H 2.905930 1.093322 1.744041 0.000000 15 O 4.354643 3.338715 4.357228 2.789996 0.000000 16 C 4.631927 3.034660 4.036011 2.527174 1.400305 17 C 4.030861 3.571807 4.633890 3.431398 1.400156 18 C 4.351459 2.942906 3.973840 2.978610 2.329915 19 O 5.408361 3.543726 4.363699 2.812354 2.273161 20 C 3.965662 3.289805 4.353244 3.487759 2.330324 21 O 4.358518 4.421813 5.409132 4.304376 2.273113 22 H 5.152407 3.614249 4.526383 3.723848 3.304147 23 H 4.519607 4.151187 5.155522 4.494560 3.304499 16 17 18 19 20 16 C 0.000000 17 C 2.276707 0.000000 18 C 1.478787 2.316141 0.000000 19 O 1.202229 3.414275 2.436905 0.000000 20 C 2.316260 1.479592 1.395343 3.492783 0.000000 21 O 3.414233 1.202087 3.492467 4.485401 2.437423 22 H 2.215862 3.317817 1.079378 2.812542 2.214185 23 H 3.316951 2.217239 2.212556 4.462501 1.079698 21 22 23 21 O 0.000000 22 H 4.463290 0.000000 23 H 2.814374 2.675768 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 -1.409734 -1.369543 0.098947 2 6 0 -1.427646 1.365963 0.102338 3 6 0 -2.338204 0.696299 -0.703349 4 6 0 -2.331015 -0.708898 -0.704509 5 1 0 -1.282136 -2.444910 -0.002216 6 1 0 -1.303429 2.441046 -0.003367 7 1 0 -2.872251 1.232700 -1.484534 8 1 0 -2.860545 -1.249996 -1.485471 9 6 0 -1.035640 -0.779184 1.443059 10 1 0 -0.077533 -1.178137 1.786993 11 1 0 -1.780384 -1.145109 2.162070 12 6 0 -1.042032 0.778488 1.443311 13 1 0 -1.786614 1.136796 2.166449 14 1 0 -0.085819 1.185034 1.783501 15 8 0 2.037534 0.004703 0.411541 16 6 0 1.487220 1.141108 -0.193928 17 6 0 1.492394 -1.135592 -0.190944 18 6 0 0.416092 0.696987 -1.111670 19 8 0 1.877325 2.246688 0.072276 20 6 0 0.417255 -0.698353 -1.108598 21 8 0 1.887643 -2.238698 0.077288 22 1 0 0.125757 1.336568 -1.931242 23 1 0 0.130790 -1.339194 -1.928968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962831 0.8549313 0.6588933 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7871080061 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986027. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679302605 A.U. after 16 cycles Convg = 0.4003D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589937 -0.000671630 0.001124605 2 6 0.000521072 0.000733838 0.000965050 3 6 -0.000632921 -0.000496817 -0.000824908 4 6 -0.000114394 0.000190966 -0.000175848 5 1 0.000157292 0.000090030 -0.000121641 6 1 -0.000076926 0.000076982 0.000041145 7 1 -0.000122050 -0.000173273 -0.000034092 8 1 -0.000097201 0.000185239 -0.000049874 9 6 0.000076936 -0.000255291 -0.000344330 10 1 -0.000027728 -0.000079286 0.000303315 11 1 0.000026530 0.000033282 -0.000051128 12 6 -0.000069674 0.000032268 0.000089199 13 1 0.000076349 0.000065378 -0.000012293 14 1 -0.000030122 0.000179698 0.000233170 15 8 0.000404129 -0.000222782 0.000005042 16 6 -0.000393234 0.000124741 0.000202637 17 6 -0.000167830 0.000094343 0.000469061 18 6 0.001055410 0.000363036 -0.000550827 19 8 0.000027070 -0.000184631 0.000095807 20 6 0.000534998 -0.000201974 -0.001012861 21 8 -0.000020152 0.000157632 0.000018321 22 1 -0.000419286 0.000288055 -0.000263632 23 1 -0.000118331 -0.000329804 -0.000105917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124605 RMS 0.000378538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000889170 RMS 0.000110724 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01067 0.00234 0.00946 0.01200 0.01724 Eigenvalues --- 0.01778 0.02286 0.02350 0.02479 0.02616 Eigenvalues --- 0.02774 0.02873 0.02971 0.02993 0.03153 Eigenvalues --- 0.03306 0.03401 0.03603 0.03612 0.04354 Eigenvalues --- 0.04803 0.04991 0.05153 0.05744 0.06019 Eigenvalues --- 0.06230 0.06498 0.07383 0.07585 0.07650 Eigenvalues --- 0.08343 0.09517 0.09533 0.10608 0.10863 Eigenvalues --- 0.12890 0.13858 0.16335 0.17665 0.17693 Eigenvalues --- 0.20904 0.21312 0.24944 0.26892 0.26921 Eigenvalues --- 0.28120 0.28291 0.29790 0.30462 0.31431 Eigenvalues --- 0.31533 0.32154 0.32329 0.33719 0.33994 Eigenvalues --- 0.33994 0.35114 0.35114 0.40923 0.43212 Eigenvalues --- 0.45878 1.04180 1.04185 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.37285 -0.36039 -0.23908 -0.20993 -0.20809 R5 R13 R15 D146 D142 1 -0.20272 -0.15896 -0.14727 -0.14169 0.13363 RFO step: Lambda0=2.395512438D-05 Lambda=-2.04224355D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236234 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62580 0.00040 0.00000 0.00340 0.00340 2.62920 R2 2.05532 -0.00010 0.00000 -0.00029 -0.00029 2.05502 R3 2.86286 0.00005 0.00000 -0.00042 -0.00043 2.86243 R4 4.32848 0.00025 0.00000 -0.00329 -0.00329 4.32519 R5 4.81290 0.00023 0.00000 -0.00156 -0.00156 4.81134 R6 2.62305 0.00089 0.00000 0.00664 0.00664 2.62968 R7 2.05486 0.00000 0.00000 0.00026 0.00026 2.05512 R8 2.86094 0.00014 0.00000 0.00161 0.00162 2.86256 R9 4.35897 0.00008 0.00000 -0.03385 -0.03387 4.32510 R10 4.83614 0.00018 0.00000 -0.02443 -0.02442 4.81172 R11 2.65547 -0.00005 0.00000 -0.00326 -0.00325 2.65222 R12 2.05553 0.00000 0.00000 -0.00006 -0.00006 2.05548 R13 5.26175 0.00030 0.00000 -0.01491 -0.01490 5.24685 R14 2.05546 -0.00001 0.00000 -0.00001 -0.00001 2.05545 R15 5.24935 0.00020 0.00000 -0.00255 -0.00255 5.24680 R16 5.05744 0.00010 0.00000 -0.00043 -0.00043 5.05701 R17 5.08011 0.00011 0.00000 -0.02376 -0.02377 5.05634 R18 2.06614 0.00009 0.00000 0.00008 0.00008 2.06622 R19 2.07485 -0.00006 0.00000 -0.00007 -0.00007 2.07478 R20 2.94360 0.00039 0.00000 0.00054 0.00054 2.94414 R21 4.77272 0.00010 0.00000 0.00065 0.00066 4.77337 R22 2.07501 -0.00004 0.00000 -0.00023 -0.00023 2.07478 R23 2.06608 0.00008 0.00000 0.00006 0.00006 2.06614 R24 4.77567 0.00012 0.00000 -0.00630 -0.00630 4.76937 R25 2.64619 0.00026 0.00000 -0.00032 -0.00032 2.64588 R26 2.64591 0.00001 0.00000 0.00022 0.00022 2.64613 R27 2.79450 0.00012 0.00000 0.00185 0.00185 2.79635 R28 2.27188 -0.00014 0.00000 -0.00025 -0.00025 2.27163 R29 2.79602 0.00022 0.00000 0.00020 0.00020 2.79622 R30 2.27162 -0.00015 0.00000 -0.00006 -0.00006 2.27156 R31 2.63682 0.00049 0.00000 0.00588 0.00587 2.64269 R32 2.03973 0.00035 0.00000 0.00150 0.00149 2.04122 R33 2.04033 0.00018 0.00000 0.00067 0.00066 2.04100 A1 2.08759 -0.00004 0.00000 0.00021 0.00022 2.08780 A2 2.08457 0.00002 0.00000 -0.00065 -0.00065 2.08391 A3 1.50572 -0.00008 0.00000 -0.00002 -0.00002 1.50570 A4 2.02511 0.00009 0.00000 0.00027 0.00027 2.02539 A5 1.43716 -0.00010 0.00000 0.00077 0.00077 1.43793 A6 1.72803 0.00000 0.00000 -0.00043 -0.00043 1.72760 A7 2.15608 0.00001 0.00000 -0.00023 -0.00023 2.15585 A8 2.08921 -0.00002 0.00000 -0.00139 -0.00144 2.08777 A9 2.08748 -0.00008 0.00000 -0.00334 -0.00338 2.08411 A10 1.50215 -0.00013 0.00000 0.00373 0.00372 1.50587 A11 2.02713 0.00011 0.00000 -0.00151 -0.00156 2.02557 A12 1.43515 -0.00004 0.00000 0.00220 0.00219 1.43735 A13 1.72141 0.00007 0.00000 0.00582 0.00582 1.72723 A14 2.14691 0.00014 0.00000 0.00849 0.00850 2.15542 A15 2.07095 0.00000 0.00000 -0.00135 -0.00135 2.06961 A16 2.09557 0.00003 0.00000 0.00175 0.00176 2.09734 A17 2.08868 -0.00001 0.00000 -0.00060 -0.00061 2.08807 A18 1.56586 0.00006 0.00000 0.00405 0.00405 1.56991 A19 1.96083 0.00004 0.00000 0.00258 0.00259 1.96342 A20 2.06958 0.00006 0.00000 0.00007 0.00007 2.06965 A21 2.09604 0.00003 0.00000 0.00127 0.00126 2.09730 A22 2.08928 -0.00008 0.00000 -0.00125 -0.00124 2.08804 A23 1.57218 0.00005 0.00000 -0.00232 -0.00232 1.56986 A24 1.95962 0.00001 0.00000 0.00376 0.00375 1.96337 A25 1.93188 0.00007 0.00000 0.00056 0.00056 1.93244 A26 1.85839 -0.00006 0.00000 0.00018 0.00018 1.85857 A27 1.97014 0.00011 0.00000 -0.00025 -0.00025 1.96988 A28 1.84085 0.00000 0.00000 -0.00030 -0.00031 1.84055 A29 1.94812 -0.00010 0.00000 0.00002 0.00003 1.94815 A30 1.90751 -0.00001 0.00000 -0.00022 -0.00022 1.90728 A31 1.86733 -0.00007 0.00000 -0.00251 -0.00251 1.86482 A32 1.97028 -0.00002 0.00000 -0.00066 -0.00065 1.96963 A33 1.85874 0.00000 0.00000 0.00032 0.00032 1.85906 A34 1.93272 0.00001 0.00000 -0.00089 -0.00088 1.93184 A35 1.90625 0.00002 0.00000 0.00124 0.00124 1.90749 A36 1.94798 0.00003 0.00000 0.00039 0.00039 1.94837 A37 1.84087 -0.00004 0.00000 -0.00035 -0.00034 1.84053 A38 1.86969 -0.00010 0.00000 -0.00325 -0.00325 1.86644 A39 1.89849 0.00002 0.00000 0.00051 0.00051 1.89900 A40 1.49111 0.00000 0.00000 -0.00026 -0.00026 1.49085 A41 1.61077 0.00013 0.00000 -0.00097 -0.00097 1.60980 A42 1.58353 -0.00010 0.00000 0.00157 0.00157 1.58510 A43 1.88522 0.00004 0.00000 0.00079 0.00079 1.88601 A44 2.12121 -0.00013 0.00000 -0.00048 -0.00048 2.12073 A45 2.27659 0.00010 0.00000 -0.00029 -0.00029 2.27629 A46 1.48945 0.00003 0.00000 0.00114 0.00114 1.49060 A47 1.60982 0.00008 0.00000 0.00005 0.00005 1.60986 A48 1.58497 -0.00008 0.00000 0.00025 0.00025 1.58523 A49 1.88506 0.00009 0.00000 0.00089 0.00088 1.88595 A50 2.12153 -0.00010 0.00000 -0.00088 -0.00088 2.12065 A51 2.27640 0.00000 0.00000 0.00003 0.00003 2.27643 A52 1.73679 -0.00012 0.00000 0.00139 0.00139 1.73818 A53 1.86453 0.00001 0.00000 0.00261 0.00260 1.86713 A54 0.80513 0.00013 0.00000 0.00408 0.00408 0.80921 A55 2.24665 0.00003 0.00000 0.00409 0.00409 2.25074 A56 1.57105 -0.00010 0.00000 0.00061 0.00061 1.57166 A57 1.41559 -0.00006 0.00000 0.00194 0.00194 1.41754 A58 1.58340 -0.00005 0.00000 0.00067 0.00067 1.58407 A59 2.27626 0.00000 0.00000 0.00445 0.00445 2.28071 A60 1.32489 -0.00003 0.00000 0.00183 0.00183 1.32672 A61 1.87377 -0.00004 0.00000 -0.00158 -0.00158 1.87219 A62 2.08071 0.00010 0.00000 -0.00037 -0.00039 2.08032 A63 2.20737 0.00000 0.00000 -0.00176 -0.00177 2.20560 A64 1.73760 -0.00009 0.00000 0.00046 0.00046 1.73806 A65 1.86871 0.00001 0.00000 -0.00173 -0.00173 1.86697 A66 0.80815 0.00002 0.00000 0.00091 0.00091 0.80906 A67 2.24922 -0.00003 0.00000 0.00134 0.00133 2.25055 A68 1.57409 -0.00001 0.00000 -0.00234 -0.00234 1.57175 A69 1.41596 -0.00002 0.00000 0.00114 0.00115 1.41711 A70 1.58295 -0.00002 0.00000 0.00085 0.00085 1.58380 A71 2.28232 -0.00002 0.00000 -0.00186 -0.00186 2.28046 A72 1.32667 -0.00007 0.00000 0.00015 0.00015 1.32682 A73 1.87285 -0.00009 0.00000 -0.00059 -0.00058 1.87227 A74 2.08132 0.00002 0.00000 -0.00075 -0.00075 2.08057 A75 2.20389 0.00013 0.00000 0.00165 0.00165 2.20554 D1 -2.97599 0.00008 0.00000 0.00237 0.00236 -2.97362 D2 -0.08832 0.00014 0.00000 0.00256 0.00256 -0.08576 D3 0.61594 -0.00011 0.00000 0.00271 0.00270 0.61864 D4 -2.77957 -0.00005 0.00000 0.00290 0.00290 -2.77668 D5 -1.59698 -0.00008 0.00000 0.00322 0.00322 -1.59376 D6 1.29069 -0.00002 0.00000 0.00341 0.00341 1.29410 D7 -2.78246 0.00007 0.00000 -0.00167 -0.00167 -2.78413 D8 1.50848 0.00008 0.00000 -0.00169 -0.00169 1.50679 D9 -0.58452 0.00007 0.00000 -0.00138 -0.00138 -0.58590 D10 0.79385 -0.00008 0.00000 -0.00134 -0.00134 0.79251 D11 -1.19841 -0.00007 0.00000 -0.00136 -0.00136 -1.19976 D12 2.99178 -0.00008 0.00000 -0.00106 -0.00105 2.99073 D13 -1.02261 -0.00005 0.00000 -0.00300 -0.00300 -1.02561 D14 -3.01486 -0.00005 0.00000 -0.00301 -0.00301 -3.01788 D15 1.17533 -0.00005 0.00000 -0.00271 -0.00271 1.17262 D16 -0.92326 -0.00002 0.00000 -0.00244 -0.00244 -0.92570 D17 -2.91551 -0.00002 0.00000 -0.00245 -0.00246 -2.91797 D18 1.27468 -0.00002 0.00000 -0.00215 -0.00215 1.27253 D19 0.85308 -0.00006 0.00000 -0.00043 -0.00043 0.85266 D20 -1.09379 0.00007 0.00000 0.00055 0.00055 -1.09323 D21 2.96522 0.00000 0.00000 0.00801 0.00801 2.97323 D22 0.07627 -0.00006 0.00000 0.00897 0.00897 0.08525 D23 -0.60964 0.00006 0.00000 -0.00851 -0.00849 -0.61813 D24 2.78461 0.00000 0.00000 -0.00755 -0.00753 2.77708 D25 1.59095 0.00012 0.00000 0.00298 0.00299 1.59394 D26 -1.29799 0.00006 0.00000 0.00394 0.00395 -1.29404 D27 0.57548 -0.00008 0.00000 0.00927 0.00925 0.58474 D28 -1.51628 -0.00010 0.00000 0.00791 0.00790 -1.50838 D29 2.77402 -0.00006 0.00000 0.00858 0.00856 2.78258 D30 -2.98444 -0.00005 0.00000 -0.00663 -0.00663 -2.99107 D31 1.20698 -0.00007 0.00000 -0.00799 -0.00799 1.19900 D32 -0.78591 -0.00003 0.00000 -0.00732 -0.00732 -0.79323 D33 -1.17432 0.00004 0.00000 0.00078 0.00079 -1.17353 D34 3.01711 0.00002 0.00000 -0.00057 -0.00057 3.01654 D35 1.02421 0.00007 0.00000 0.00010 0.00010 1.02431 D36 -1.27393 0.00005 0.00000 0.00017 0.00017 -1.27377 D37 2.91749 0.00004 0.00000 -0.00118 -0.00119 2.91630 D38 0.92460 0.00008 0.00000 -0.00052 -0.00052 0.92407 D39 -0.85150 0.00002 0.00000 -0.00065 -0.00065 -0.85215 D40 1.09479 -0.00007 0.00000 -0.00104 -0.00104 1.09375 D41 -0.00282 0.00003 0.00000 0.00268 0.00268 -0.00013 D42 -2.89150 -0.00005 0.00000 0.00212 0.00212 -2.88938 D43 -0.86816 -0.00002 0.00000 0.00474 0.00475 -0.86341 D44 2.88714 0.00010 0.00000 0.00207 0.00208 2.88922 D45 -0.00153 0.00003 0.00000 0.00151 0.00151 -0.00002 D46 2.02180 0.00005 0.00000 0.00414 0.00414 2.02594 D47 0.86653 0.00002 0.00000 -0.00337 -0.00338 0.86315 D48 -2.02215 -0.00005 0.00000 -0.00393 -0.00394 -2.02609 D49 0.00119 -0.00003 0.00000 -0.00131 -0.00131 -0.00012 D50 -2.69098 0.00010 0.00000 0.00128 0.00128 -2.68970 D51 -1.96580 0.00019 0.00000 0.00281 0.00281 -1.96300 D52 -0.00237 0.00006 0.00000 0.00261 0.00261 0.00025 D53 2.21397 0.00009 0.00000 0.00047 0.00047 2.21444 D54 1.45900 0.00007 0.00000 -0.00066 -0.00068 1.45833 D55 2.18418 0.00016 0.00000 0.00086 0.00085 2.18503 D56 -2.13557 0.00004 0.00000 0.00066 0.00066 -2.13491 D57 0.08077 0.00007 0.00000 -0.00147 -0.00148 0.07929 D58 2.68822 0.00000 0.00000 0.00147 0.00147 2.68969 D59 1.96336 -0.00007 0.00000 0.00025 0.00024 1.96361 D60 -0.00237 0.00006 0.00000 0.00262 0.00262 0.00025 D61 -2.21454 -0.00007 0.00000 0.00062 0.00062 -2.21392 D62 -1.45836 -0.00006 0.00000 -0.00006 -0.00006 -1.45841 D63 -2.18321 -0.00013 0.00000 -0.00128 -0.00129 -2.18450 D64 2.13424 0.00000 0.00000 0.00109 0.00109 2.13533 D65 -0.07792 -0.00013 0.00000 -0.00091 -0.00091 -0.07883 D66 0.77687 0.00004 0.00000 0.00268 0.00267 0.77955 D67 2.78016 0.00000 0.00000 0.00299 0.00299 2.78315 D68 -1.43334 -0.00007 0.00000 0.00255 0.00255 -1.43078 D69 0.00519 -0.00003 0.00000 -0.00452 -0.00452 0.00066 D70 2.06940 -0.00003 0.00000 -0.00370 -0.00370 2.06570 D71 -2.18513 -0.00005 0.00000 -0.00313 -0.00314 -2.18827 D72 2.19437 0.00006 0.00000 -0.00395 -0.00395 2.19042 D73 -2.02460 0.00006 0.00000 -0.00313 -0.00313 -2.02773 D74 0.00406 0.00005 0.00000 -0.00256 -0.00256 0.00149 D75 -2.05933 -0.00001 0.00000 -0.00444 -0.00445 -2.06377 D76 0.00488 -0.00001 0.00000 -0.00362 -0.00362 0.00126 D77 2.03354 -0.00003 0.00000 -0.00306 -0.00306 2.03048 D78 1.78553 0.00006 0.00000 -0.00166 -0.00165 1.78388 D79 -0.09751 -0.00002 0.00000 -0.00256 -0.00255 -0.10007 D80 -2.37538 -0.00003 0.00000 -0.00260 -0.00260 -2.37798 D81 -0.78530 0.00002 0.00000 0.00603 0.00603 -0.77927 D82 1.42564 0.00002 0.00000 0.00478 0.00478 1.43042 D83 -2.78942 0.00004 0.00000 0.00627 0.00626 -2.78316 D84 -1.78223 -0.00002 0.00000 -0.00161 -0.00161 -1.78384 D85 0.10093 0.00001 0.00000 -0.00076 -0.00075 0.10017 D86 2.37894 0.00010 0.00000 -0.00100 -0.00100 2.37794 D87 1.71339 0.00001 0.00000 -0.00037 -0.00037 1.71302 D88 0.12641 -0.00012 0.00000 0.00079 0.00080 0.12720 D89 -3.03302 -0.00010 0.00000 0.00136 0.00136 -3.03166 D90 -1.71345 0.00003 0.00000 0.00045 0.00045 -1.71299 D91 -0.12799 0.00012 0.00000 0.00081 0.00081 -0.12719 D92 3.03232 0.00010 0.00000 -0.00064 -0.00064 3.03168 D93 0.36374 -0.00001 0.00000 0.00136 0.00135 0.36510 D94 0.24924 -0.00012 0.00000 0.00002 0.00002 0.24926 D95 0.74785 0.00000 0.00000 0.00310 0.00310 0.75094 D96 -1.57526 0.00004 0.00000 -0.00157 -0.00157 -1.57682 D97 2.04329 -0.00008 0.00000 0.00565 0.00565 2.04893 D98 1.86372 0.00003 0.00000 0.00078 0.00078 1.86450 D99 1.74921 -0.00007 0.00000 -0.00055 -0.00056 1.74866 D100 2.24782 0.00005 0.00000 0.00252 0.00252 2.25034 D101 -0.07528 0.00008 0.00000 -0.00214 -0.00214 -0.07742 D102 -2.73993 -0.00004 0.00000 0.00507 0.00507 -2.73485 D103 -1.25790 0.00001 0.00000 0.00015 0.00014 -1.25776 D104 -1.37241 -0.00010 0.00000 -0.00119 -0.00119 -1.37360 D105 -0.87380 0.00002 0.00000 0.00189 0.00189 -0.87191 D106 3.08628 0.00005 0.00000 -0.00278 -0.00277 3.08351 D107 0.42164 -0.00007 0.00000 0.00444 0.00444 0.42608 D108 -0.36605 0.00004 0.00000 0.00086 0.00086 -0.36519 D109 -0.25170 0.00010 0.00000 0.00206 0.00206 -0.24964 D110 -0.75168 0.00004 0.00000 0.00082 0.00082 -0.75086 D111 1.57755 -0.00001 0.00000 -0.00102 -0.00102 1.57653 D112 -2.04883 0.00013 0.00000 0.00005 0.00005 -2.04878 D113 -1.86397 -0.00003 0.00000 -0.00037 -0.00037 -1.86434 D114 -1.74962 0.00003 0.00000 0.00082 0.00083 -1.74879 D115 -2.24960 -0.00002 0.00000 -0.00041 -0.00041 -2.25001 D116 0.07964 -0.00008 0.00000 -0.00225 -0.00225 0.07738 D117 2.73644 0.00007 0.00000 -0.00118 -0.00118 2.73526 D118 1.25666 0.00000 0.00000 0.00124 0.00124 1.25790 D119 1.37101 0.00006 0.00000 0.00243 0.00244 1.37345 D120 0.87103 0.00001 0.00000 0.00120 0.00120 0.87223 D121 -3.08292 -0.00005 0.00000 -0.00064 -0.00065 -3.08356 D122 -0.42612 0.00010 0.00000 0.00043 0.00043 -0.42569 D123 -0.00034 0.00002 0.00000 0.00018 0.00018 -0.00016 D124 0.43701 0.00010 0.00000 0.00093 0.00093 0.43794 D125 0.00786 0.00003 0.00000 0.00018 0.00018 0.00804 D126 -1.85242 0.00015 0.00000 0.00062 0.00062 -1.85180 D127 1.81779 0.00004 0.00000 0.00039 0.00039 1.81817 D128 -0.43615 -0.00011 0.00000 -0.00207 -0.00207 -0.43822 D129 0.00120 -0.00003 0.00000 -0.00132 -0.00132 -0.00012 D130 -0.42795 -0.00010 0.00000 -0.00207 -0.00207 -0.43002 D131 -2.28823 0.00002 0.00000 -0.00163 -0.00163 -2.28986 D132 1.38198 -0.00009 0.00000 -0.00187 -0.00187 1.38011 D133 -0.00884 -0.00002 0.00000 0.00019 0.00020 -0.00864 D134 0.42851 0.00006 0.00000 0.00094 0.00095 0.42946 D135 -0.00064 -0.00001 0.00000 0.00020 0.00020 -0.00044 D136 -1.86092 0.00011 0.00000 0.00064 0.00064 -1.86028 D137 1.80929 0.00000 0.00000 0.00040 0.00040 1.80969 D138 1.84948 -0.00013 0.00000 0.00218 0.00218 1.85166 D139 2.28683 -0.00005 0.00000 0.00293 0.00293 2.28976 D140 1.85768 -0.00012 0.00000 0.00218 0.00218 1.85986 D141 -0.00260 0.00000 0.00000 0.00262 0.00262 0.00002 D142 -2.61558 -0.00011 0.00000 0.00239 0.00238 -2.61320 D143 -1.81371 0.00003 0.00000 -0.00522 -0.00521 -1.81892 D144 -1.37636 0.00011 0.00000 -0.00447 -0.00446 -1.38082 D145 -1.80550 0.00004 0.00000 -0.00521 -0.00521 -1.81071 D146 2.61740 0.00017 0.00000 -0.00477 -0.00477 2.61263 D147 0.00442 0.00005 0.00000 -0.00501 -0.00501 -0.00059 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.018627 0.001800 NO RMS Displacement 0.002362 0.001200 NO Predicted change in Energy= 1.763045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421699 -1.367438 0.113234 2 6 0 -1.421935 1.367386 0.113283 3 6 0 -2.348855 0.701508 -0.682888 4 6 0 -2.348691 -0.701988 -0.682765 5 1 0 -1.298806 -2.443042 0.010434 6 1 0 -1.299002 2.442994 0.010048 7 1 0 -2.889659 1.239265 -1.458430 8 1 0 -2.889387 -1.239968 -1.458204 9 6 0 -1.034753 -0.778947 1.454266 10 1 0 -0.075955 -1.182069 1.791477 11 1 0 -1.775640 -1.141260 2.179011 12 6 0 -1.034347 0.779026 1.454267 13 1 0 -1.774079 1.141937 2.179893 14 1 0 -0.074953 1.181854 1.790005 15 8 0 2.030689 -0.000021 0.398887 16 6 0 1.477446 1.138528 -0.199456 17 6 0 1.477493 -1.138552 -0.199849 18 6 0 0.394958 0.699332 -1.107767 19 8 0 1.873972 2.242310 0.064109 20 6 0 0.395043 -0.699117 -1.107982 21 8 0 1.874145 -2.242308 0.063462 22 1 0 0.101815 1.340001 -1.926530 23 1 0 0.101516 -1.339444 -1.926719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734824 0.000000 3 C 2.402908 1.391568 0.000000 4 C 1.391313 2.403098 1.403496 0.000000 5 H 1.087472 3.813805 3.386960 2.148035 0.000000 6 H 3.813803 1.087521 2.148285 3.387145 4.886036 7 H 3.379339 2.154277 1.087711 2.159344 4.271740 8 H 2.154013 3.379539 2.159310 1.087695 2.476738 9 C 1.514734 2.560253 2.913081 2.509832 2.218916 10 H 2.159141 3.335824 3.851808 3.393771 2.501506 11 H 2.108048 3.268891 3.451787 2.951458 2.573855 12 C 2.560414 1.514804 2.510254 2.913384 3.540666 13 H 3.269895 2.108485 2.952941 3.453266 4.217169 14 H 3.335293 2.158745 3.393606 3.851407 4.219545 15 O 3.724300 3.724512 4.565391 4.565271 4.147866 16 C 3.844826 2.925166 3.881402 4.273220 4.536439 17 C 2.925017 3.845057 4.273183 3.881170 3.074695 18 C 3.010419 2.288746 2.776515 3.109973 3.740819 19 O 4.888163 3.410412 4.556791 5.201691 5.658792 20 C 2.288793 3.010537 3.109893 2.776490 2.676052 21 O 3.410347 4.888407 5.201618 4.556510 3.179737 22 H 3.716444 2.546252 2.821365 3.423689 4.474929 23 H 2.546051 3.716106 3.422999 2.820866 2.632754 6 7 8 9 10 6 H 0.000000 7 H 2.477011 0.000000 8 H 4.271920 2.479233 0.000000 9 C 3.540692 3.999707 3.483488 0.000000 10 H 4.220238 4.933729 4.298741 1.093395 0.000000 11 H 4.216451 4.487640 3.805195 1.097924 1.743782 12 C 2.219144 3.483935 4.000000 1.557973 2.208646 13 H 2.574232 3.806754 4.489224 2.182415 2.904393 14 H 2.501402 4.298627 4.933267 2.208773 2.363924 15 O 4.148055 5.403266 5.403093 3.334290 2.788278 16 C 3.074766 4.546072 5.129418 3.566883 3.429583 17 C 4.536568 5.129333 4.545700 3.029322 2.525959 18 C 2.675699 3.347118 3.830224 3.285331 3.488129 19 O 3.179773 5.100628 6.093709 4.418281 4.302602 20 C 3.740674 3.830066 3.347037 2.935269 2.976901 21 O 5.658955 6.093549 5.100137 3.540826 2.813011 22 H 2.632340 3.029552 3.977796 4.148675 4.496222 23 H 4.474299 3.976954 3.029010 3.610585 3.725754 11 12 13 14 15 11 H 0.000000 12 C 2.182262 0.000000 13 H 2.283198 1.097926 0.000000 14 H 2.905258 1.093356 1.743742 0.000000 15 O 4.354240 3.333944 4.353426 2.786712 0.000000 16 C 4.630022 3.028720 4.029111 2.523841 1.400137 17 C 4.030118 3.566867 4.629959 3.428395 1.400273 18 C 4.347664 2.934839 3.963500 2.975017 2.331248 19 O 5.407497 3.540064 4.358398 2.810977 2.272594 20 C 3.963795 3.285297 4.347953 3.486728 2.331250 21 O 4.359906 4.418384 5.407582 4.301723 2.272635 22 H 5.151403 3.610449 4.518950 3.724095 3.305113 23 H 4.518850 4.148393 5.151638 4.494677 3.305179 16 17 18 19 20 16 C 0.000000 17 C 2.277080 0.000000 18 C 1.479765 2.318192 0.000000 19 O 1.202096 3.414249 2.437531 0.000000 20 C 2.318179 1.479698 1.398449 3.494714 0.000000 21 O 3.414168 1.202058 3.494713 4.484618 2.437511 22 H 2.217146 3.319208 1.080167 2.813778 2.216756 23 H 3.319182 2.217150 2.216619 4.464747 1.080050 21 22 23 21 O 0.000000 22 H 4.464768 0.000000 23 H 2.813930 2.679445 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 1.413591 1.367312 0.100654 2 6 0 1.413649 -1.367512 0.100206 3 6 0 2.335336 -0.701549 -0.701947 4 6 0 2.335264 0.701947 -0.701568 5 1 0 1.290093 2.442943 -0.001137 6 1 0 1.289966 -2.443093 -0.002409 7 1 0 2.870972 -1.239200 -1.481139 8 1 0 2.870864 1.240033 -1.480463 9 6 0 1.035469 0.778602 1.444106 10 1 0 0.078945 1.181725 1.787712 11 1 0 1.781149 1.140736 2.164008 12 6 0 1.034961 -0.779371 1.443826 13 1 0 1.779445 -1.142461 2.164487 14 1 0 0.077779 -1.182198 1.785819 15 8 0 -2.036925 0.000064 0.408848 16 6 0 -1.487719 -1.138411 -0.193341 17 6 0 -1.487619 1.138669 -0.193321 18 6 0 -0.411223 -0.699120 -1.108700 19 8 0 -1.882568 -2.242216 0.072637 20 6 0 -0.411218 0.699330 -1.108661 21 8 0 -1.882452 2.242402 0.072803 22 1 0 -0.123534 -1.339659 -1.929496 23 1 0 -0.123061 1.339786 -1.929202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968185 0.8562246 0.6595568 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0210122445 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679301213 A.U. after 17 cycles Convg = 0.3898D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192004 0.000068359 0.000210257 2 6 0.000074616 -0.000157236 0.000073064 3 6 0.000121772 -0.000073718 0.000074959 4 6 0.000008653 0.000185825 -0.000079595 5 1 0.000093879 0.000004105 -0.000114360 6 1 0.000073534 -0.000037458 -0.000092432 7 1 -0.000071721 0.000022557 0.000081724 8 1 -0.000081702 -0.000022546 0.000067541 9 6 -0.000083247 -0.000064643 -0.000072783 10 1 -0.000034221 -0.000092183 0.000199791 11 1 -0.000018388 0.000036865 0.000008349 12 6 -0.000092095 0.000100634 -0.000176565 13 1 -0.000029868 -0.000042622 -0.000014558 14 1 -0.000023981 0.000077063 0.000252697 15 8 0.000089502 -0.000024159 -0.000055467 16 6 -0.000129747 -0.000049993 -0.000167882 17 6 -0.000124633 0.000104827 -0.000135130 18 6 -0.000001439 -0.000117405 -0.000117798 19 8 -0.000079672 -0.000012803 0.000125369 20 6 -0.000025186 0.000178136 -0.000064906 21 8 -0.000067251 -0.000026084 0.000129437 22 1 0.000104570 -0.000070760 -0.000036294 23 1 0.000104620 0.000013239 -0.000095419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252697 RMS 0.000100018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172621 RMS 0.000037946 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01099 0.00217 0.00975 0.01204 0.01726 Eigenvalues --- 0.01768 0.02281 0.02300 0.02421 0.02614 Eigenvalues --- 0.02771 0.02871 0.02949 0.02968 0.03156 Eigenvalues --- 0.03310 0.03400 0.03594 0.03607 0.04351 Eigenvalues --- 0.04803 0.04989 0.05148 0.05712 0.06020 Eigenvalues --- 0.06222 0.06492 0.07365 0.07515 0.07576 Eigenvalues --- 0.08264 0.09451 0.09507 0.10595 0.10824 Eigenvalues --- 0.12869 0.13820 0.16325 0.17663 0.17687 Eigenvalues --- 0.20887 0.21295 0.24921 0.26881 0.26910 Eigenvalues --- 0.28094 0.28252 0.29754 0.30408 0.31404 Eigenvalues --- 0.31501 0.32158 0.32323 0.33720 0.33993 Eigenvalues --- 0.33994 0.35114 0.35114 0.40920 0.43214 Eigenvalues --- 0.45874 1.04179 1.04185 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 0.37708 0.35759 0.25370 0.22230 0.21471 R5 R13 R15 D146 D23 1 0.20319 0.15995 0.14632 0.12991 0.12374 RFO step: Lambda0=2.892153387D-07 Lambda=-4.67669034D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062367 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00005 0.00000 -0.00038 -0.00038 2.62882 R2 2.05502 0.00002 0.00000 -0.00002 -0.00002 2.05500 R3 2.86243 -0.00006 0.00000 -0.00032 -0.00032 2.86211 R4 4.32519 -0.00001 0.00000 0.00395 0.00395 4.32915 R5 4.81134 0.00006 0.00000 0.00202 0.00202 4.81336 R6 2.62968 -0.00010 0.00000 -0.00068 -0.00068 2.62901 R7 2.05512 -0.00001 0.00000 -0.00008 -0.00008 2.05504 R8 2.86256 -0.00007 0.00000 -0.00025 -0.00025 2.86231 R9 4.32510 0.00001 0.00000 0.00050 0.00050 4.32560 R10 4.81172 0.00004 0.00000 -0.00073 -0.00073 4.81099 R11 2.65222 -0.00017 0.00000 0.00004 0.00004 2.65227 R12 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 R13 5.24685 -0.00003 0.00000 0.00072 0.00072 5.24757 R14 2.05545 0.00000 0.00000 0.00002 0.00002 2.05546 R15 5.24680 -0.00001 0.00000 0.00212 0.00212 5.24893 R16 5.05701 -0.00004 0.00000 0.00050 0.00049 5.05750 R17 5.05634 -0.00004 0.00000 -0.00210 -0.00210 5.05424 R18 2.06622 0.00004 0.00000 -0.00001 -0.00001 2.06621 R19 2.07478 0.00001 0.00000 0.00001 0.00001 2.07479 R20 2.94414 0.00002 0.00000 0.00008 0.00008 2.94423 R21 4.77337 0.00009 0.00000 0.00266 0.00266 4.77603 R22 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 R23 2.06614 0.00006 0.00000 0.00002 0.00002 2.06616 R24 4.76937 0.00009 0.00000 0.00262 0.00262 4.77199 R25 2.64588 -0.00002 0.00000 -0.00002 -0.00002 2.64586 R26 2.64613 -0.00005 0.00000 0.00000 0.00000 2.64613 R27 2.79635 -0.00010 0.00000 -0.00020 -0.00020 2.79615 R28 2.27163 -0.00001 0.00000 -0.00001 -0.00001 2.27162 R29 2.79622 -0.00009 0.00000 -0.00037 -0.00037 2.79585 R30 2.27156 0.00003 0.00000 0.00005 0.00005 2.27161 R31 2.64269 -0.00017 0.00000 -0.00105 -0.00105 2.64163 R32 2.04122 -0.00006 0.00000 -0.00026 -0.00026 2.04096 R33 2.04100 0.00000 0.00000 -0.00011 -0.00011 2.04089 A1 2.08780 -0.00003 0.00000 0.00021 0.00021 2.08802 A2 2.08391 -0.00002 0.00000 -0.00003 -0.00003 2.08388 A3 1.50570 0.00000 0.00000 -0.00042 -0.00042 1.50528 A4 2.02539 0.00004 0.00000 0.00062 0.00062 2.02601 A5 1.43793 -0.00004 0.00000 -0.00160 -0.00160 1.43633 A6 1.72760 0.00007 0.00000 0.00043 0.00043 1.72803 A7 2.15585 0.00006 0.00000 0.00023 0.00023 2.15608 A8 2.08777 -0.00004 0.00000 -0.00001 -0.00001 2.08776 A9 2.08411 0.00000 0.00000 -0.00031 -0.00031 2.08380 A10 1.50587 0.00001 0.00000 0.00011 0.00011 1.50598 A11 2.02557 0.00002 0.00000 0.00031 0.00031 2.02588 A12 1.43735 -0.00002 0.00000 -0.00131 -0.00131 1.43604 A13 1.72723 0.00006 0.00000 0.00116 0.00116 1.72839 A14 2.15542 0.00004 0.00000 0.00122 0.00122 2.15663 A15 2.06961 0.00001 0.00000 -0.00011 -0.00011 2.06950 A16 2.09734 0.00001 0.00000 -0.00006 -0.00006 2.09728 A17 2.08807 -0.00001 0.00000 0.00015 0.00015 2.08822 A18 1.56991 0.00000 0.00000 0.00022 0.00022 1.57013 A19 1.96342 0.00001 0.00000 -0.00034 -0.00034 1.96309 A20 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 A21 2.09730 0.00000 0.00000 -0.00002 -0.00002 2.09728 A22 2.08804 0.00000 0.00000 0.00008 0.00008 2.08812 A23 1.56986 0.00000 0.00000 -0.00043 -0.00043 1.56944 A24 1.96337 0.00001 0.00000 -0.00016 -0.00016 1.96321 A25 1.93244 0.00001 0.00000 0.00028 0.00028 1.93272 A26 1.85857 0.00002 0.00000 0.00010 0.00010 1.85866 A27 1.96988 -0.00005 0.00000 -0.00020 -0.00020 1.96968 A28 1.84055 -0.00002 0.00000 0.00016 0.00016 1.84071 A29 1.94815 0.00003 0.00000 0.00004 0.00004 1.94819 A30 1.90728 0.00001 0.00000 -0.00036 -0.00036 1.90693 A31 1.86482 -0.00009 0.00000 -0.00065 -0.00065 1.86417 A32 1.96963 -0.00001 0.00000 -0.00002 -0.00002 1.96960 A33 1.85906 0.00000 0.00000 -0.00017 -0.00017 1.85890 A34 1.93184 0.00003 0.00000 0.00034 0.00034 1.93218 A35 1.90749 0.00000 0.00000 -0.00030 -0.00030 1.90719 A36 1.94837 -0.00001 0.00000 -0.00016 -0.00016 1.94821 A37 1.84053 -0.00002 0.00000 0.00032 0.00032 1.84085 A38 1.86644 -0.00010 0.00000 -0.00104 -0.00104 1.86539 A39 1.89900 -0.00005 0.00000 -0.00018 -0.00018 1.89882 A40 1.49085 0.00000 0.00000 0.00005 0.00005 1.49090 A41 1.60980 0.00008 0.00000 0.00090 0.00090 1.61069 A42 1.58510 -0.00008 0.00000 -0.00158 -0.00158 1.58351 A43 1.88601 0.00001 0.00000 0.00000 0.00000 1.88601 A44 2.12073 -0.00003 0.00000 -0.00011 -0.00011 2.12061 A45 2.27629 0.00002 0.00000 0.00010 0.00010 2.27639 A46 1.49060 -0.00001 0.00000 0.00022 0.00022 1.49082 A47 1.60986 0.00008 0.00000 0.00107 0.00107 1.61093 A48 1.58523 -0.00008 0.00000 -0.00173 -0.00174 1.58349 A49 1.88595 0.00001 0.00000 0.00002 0.00002 1.88597 A50 2.12065 -0.00003 0.00000 -0.00015 -0.00015 2.12049 A51 2.27643 0.00002 0.00000 0.00012 0.00012 2.27655 A52 1.73818 -0.00005 0.00000 -0.00100 -0.00100 1.73719 A53 1.86713 -0.00001 0.00000 0.00011 0.00011 1.86724 A54 0.80921 -0.00002 0.00000 -0.00005 -0.00005 0.80915 A55 2.25074 -0.00007 0.00000 -0.00123 -0.00123 2.24950 A56 1.57166 0.00001 0.00000 0.00031 0.00031 1.57197 A57 1.41754 0.00003 0.00000 -0.00064 -0.00064 1.41689 A58 1.58407 -0.00003 0.00000 -0.00093 -0.00093 1.58315 A59 2.28071 0.00000 0.00000 0.00037 0.00037 2.28108 A60 1.32672 0.00002 0.00000 -0.00064 -0.00064 1.32607 A61 1.87219 0.00001 0.00000 0.00012 0.00012 1.87231 A62 2.08032 0.00000 0.00000 0.00070 0.00070 2.08102 A63 2.20560 -0.00001 0.00000 -0.00004 -0.00004 2.20556 A64 1.73806 -0.00007 0.00000 -0.00118 -0.00118 1.73687 A65 1.86697 0.00000 0.00000 -0.00034 -0.00034 1.86663 A66 0.80906 0.00001 0.00000 -0.00026 -0.00026 0.80880 A67 2.25055 -0.00006 0.00000 -0.00148 -0.00148 2.24907 A68 1.57175 -0.00001 0.00000 -0.00010 -0.00010 1.57164 A69 1.41711 0.00004 0.00000 -0.00068 -0.00068 1.41643 A70 1.58380 -0.00005 0.00000 -0.00095 -0.00095 1.58285 A71 2.28046 0.00001 0.00000 -0.00027 -0.00027 2.28018 A72 1.32682 0.00001 0.00000 -0.00087 -0.00087 1.32595 A73 1.87227 0.00003 0.00000 0.00023 0.00023 1.87250 A74 2.08057 -0.00001 0.00000 0.00062 0.00061 2.08119 A75 2.20554 -0.00001 0.00000 0.00039 0.00039 2.20592 D1 -2.97362 0.00004 0.00000 0.00229 0.00229 -2.97133 D2 -0.08576 0.00006 0.00000 0.00255 0.00255 -0.08321 D3 0.61864 0.00007 0.00000 0.00014 0.00014 0.61878 D4 -2.77668 0.00008 0.00000 0.00039 0.00039 -2.77629 D5 -1.59376 0.00000 0.00000 0.00015 0.00015 -1.59362 D6 1.29410 0.00002 0.00000 0.00040 0.00040 1.29450 D7 -2.78413 -0.00006 0.00000 -0.00006 -0.00006 -2.78419 D8 1.50679 -0.00005 0.00000 -0.00043 -0.00043 1.50635 D9 -0.58590 -0.00004 0.00000 0.00006 0.00006 -0.58584 D10 0.79251 -0.00002 0.00000 -0.00204 -0.00204 0.79046 D11 -1.19976 -0.00001 0.00000 -0.00242 -0.00242 -1.20218 D12 2.99073 0.00000 0.00000 -0.00193 -0.00193 2.98881 D13 -1.02561 -0.00004 0.00000 -0.00040 -0.00040 -1.02600 D14 -3.01788 -0.00003 0.00000 -0.00078 -0.00078 -3.01865 D15 1.17262 -0.00002 0.00000 -0.00028 -0.00028 1.17234 D16 -0.92570 -0.00003 0.00000 -0.00051 -0.00051 -0.92621 D17 -2.91797 -0.00002 0.00000 -0.00088 -0.00088 -2.91885 D18 1.27253 -0.00002 0.00000 -0.00039 -0.00039 1.27214 D19 0.85266 0.00000 0.00000 -0.00017 -0.00017 0.85249 D20 -1.09323 0.00000 0.00000 0.00015 0.00015 -1.09308 D21 2.97323 -0.00003 0.00000 -0.00114 -0.00114 2.97209 D22 0.08525 -0.00004 0.00000 -0.00107 -0.00107 0.08418 D23 -0.61813 -0.00007 0.00000 -0.00110 -0.00110 -0.61923 D24 2.77708 -0.00008 0.00000 -0.00104 -0.00104 2.77604 D25 1.59394 -0.00001 0.00000 0.00032 0.00032 1.59426 D26 -1.29404 -0.00003 0.00000 0.00038 0.00038 -1.29365 D27 0.58474 0.00007 0.00000 0.00120 0.00120 0.58593 D28 -1.50838 0.00007 0.00000 0.00169 0.00169 -1.50669 D29 2.78258 0.00007 0.00000 0.00124 0.00124 2.78381 D30 -2.99107 0.00001 0.00000 0.00115 0.00115 -2.98992 D31 1.19900 0.00002 0.00000 0.00165 0.00165 1.20065 D32 -0.79323 0.00002 0.00000 0.00120 0.00120 -0.79204 D33 -1.17353 0.00002 0.00000 0.00021 0.00021 -1.17332 D34 3.01654 0.00002 0.00000 0.00071 0.00071 3.01725 D35 1.02431 0.00003 0.00000 0.00025 0.00025 1.02456 D36 -1.27377 0.00002 0.00000 0.00035 0.00035 -1.27341 D37 2.91630 0.00002 0.00000 0.00085 0.00085 2.91715 D38 0.92407 0.00002 0.00000 0.00039 0.00039 0.92447 D39 -0.85215 0.00002 0.00000 0.00003 0.00003 -0.85212 D40 1.09375 0.00001 0.00000 -0.00020 -0.00020 1.09355 D41 -0.00013 0.00000 0.00000 0.00046 0.00046 0.00033 D42 -2.88938 -0.00002 0.00000 0.00023 0.00023 -2.88915 D43 -0.86341 0.00000 0.00000 -0.00021 -0.00021 -0.86363 D44 2.88922 0.00001 0.00000 0.00036 0.00036 2.88958 D45 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00011 D46 2.02594 0.00001 0.00000 -0.00031 -0.00031 2.02563 D47 0.86315 0.00001 0.00000 0.00058 0.00058 0.86373 D48 -2.02609 -0.00001 0.00000 0.00035 0.00035 -2.02574 D49 -0.00012 0.00001 0.00000 -0.00009 -0.00009 -0.00022 D50 -2.68970 -0.00003 0.00000 -0.00013 -0.00013 -2.68983 D51 -1.96300 -0.00001 0.00000 0.00017 0.00017 -1.96283 D52 0.00025 -0.00001 0.00000 0.00018 0.00018 0.00043 D53 2.21444 -0.00002 0.00000 0.00016 0.00016 2.21460 D54 1.45833 -0.00002 0.00000 -0.00031 -0.00031 1.45802 D55 2.18503 0.00000 0.00000 -0.00002 -0.00002 2.18502 D56 -2.13491 0.00000 0.00000 0.00000 0.00000 -2.13491 D57 0.07929 -0.00001 0.00000 -0.00003 -0.00003 0.07926 D58 2.68969 0.00002 0.00000 0.00026 0.00026 2.68995 D59 1.96361 -0.00001 0.00000 -0.00010 -0.00010 1.96350 D60 0.00025 -0.00001 0.00000 0.00018 0.00018 0.00043 D61 -2.21392 0.00000 0.00000 -0.00031 -0.00031 -2.21423 D62 -1.45841 0.00002 0.00000 0.00010 0.00010 -1.45832 D63 -2.18450 -0.00001 0.00000 -0.00026 -0.00026 -2.18476 D64 2.13533 -0.00001 0.00000 0.00002 0.00002 2.13535 D65 -0.07883 0.00000 0.00000 -0.00047 -0.00047 -0.07930 D66 0.77955 -0.00003 0.00000 0.00012 0.00012 0.77967 D67 2.78315 -0.00001 0.00000 0.00046 0.00046 2.78360 D68 -1.43078 0.00000 0.00000 0.00014 0.00014 -1.43064 D69 0.00066 0.00000 0.00000 -0.00063 -0.00063 0.00003 D70 2.06570 0.00000 0.00000 -0.00106 -0.00106 2.06464 D71 -2.18827 -0.00002 0.00000 -0.00094 -0.00094 -2.18921 D72 2.19042 0.00001 0.00000 -0.00039 -0.00039 2.19004 D73 -2.02773 0.00001 0.00000 -0.00081 -0.00081 -2.02854 D74 0.00149 -0.00002 0.00000 -0.00069 -0.00070 0.00080 D75 -2.06377 0.00000 0.00000 -0.00039 -0.00039 -2.06416 D76 0.00126 0.00000 0.00000 -0.00082 -0.00082 0.00044 D77 2.03048 -0.00002 0.00000 -0.00070 -0.00070 2.02978 D78 1.78388 0.00002 0.00000 0.00010 0.00010 1.78398 D79 -0.10007 0.00002 0.00000 0.00015 0.00015 -0.09991 D80 -2.37798 0.00000 0.00000 0.00009 0.00009 -2.37789 D81 -0.77927 0.00002 0.00000 0.00081 0.00081 -0.77846 D82 1.43042 0.00003 0.00000 0.00092 0.00092 1.43134 D83 -2.78316 0.00002 0.00000 0.00067 0.00067 -2.78249 D84 -1.78384 -0.00002 0.00000 -0.00049 -0.00049 -1.78433 D85 0.10017 -0.00001 0.00000 -0.00055 -0.00055 0.09962 D86 2.37794 0.00001 0.00000 -0.00051 -0.00051 2.37743 D87 1.71302 0.00004 0.00000 -0.00023 -0.00023 1.71279 D88 0.12720 -0.00005 0.00000 -0.00119 -0.00119 0.12601 D89 -3.03166 -0.00006 0.00000 -0.00205 -0.00205 -3.03371 D90 -1.71299 -0.00004 0.00000 0.00019 0.00019 -1.71281 D91 -0.12719 0.00005 0.00000 0.00139 0.00139 -0.12580 D92 3.03168 0.00006 0.00000 0.00208 0.00208 3.03376 D93 0.36510 -0.00002 0.00000 -0.00009 -0.00009 0.36501 D94 0.24926 -0.00001 0.00000 0.00004 0.00004 0.24930 D95 0.75094 -0.00001 0.00000 0.00019 0.00019 0.75113 D96 -1.57682 0.00000 0.00000 0.00016 0.00016 -1.57667 D97 2.04893 -0.00001 0.00000 -0.00119 -0.00119 2.04775 D98 1.86450 0.00000 0.00000 0.00025 0.00025 1.86475 D99 1.74866 0.00001 0.00000 0.00039 0.00039 1.74904 D100 2.25034 0.00001 0.00000 0.00053 0.00053 2.25087 D101 -0.07742 0.00003 0.00000 0.00050 0.00050 -0.07692 D102 -2.73485 0.00001 0.00000 -0.00084 -0.00085 -2.73570 D103 -1.25776 0.00002 0.00000 0.00122 0.00122 -1.25654 D104 -1.37360 0.00003 0.00000 0.00135 0.00135 -1.37224 D105 -0.87191 0.00003 0.00000 0.00150 0.00150 -0.87041 D106 3.08351 0.00004 0.00000 0.00147 0.00147 3.08497 D107 0.42608 0.00002 0.00000 0.00012 0.00012 0.42620 D108 -0.36519 0.00001 0.00000 0.00032 0.00032 -0.36487 D109 -0.24964 0.00002 0.00000 0.00027 0.00027 -0.24937 D110 -0.75086 0.00000 0.00000 0.00019 0.00019 -0.75067 D111 1.57653 0.00000 0.00000 -0.00045 -0.00045 1.57608 D112 -2.04878 0.00001 0.00000 0.00183 0.00183 -2.04695 D113 -1.86434 -0.00001 0.00000 -0.00026 -0.00026 -1.86460 D114 -1.74879 0.00000 0.00000 -0.00031 -0.00031 -1.74910 D115 -2.25001 -0.00002 0.00000 -0.00039 -0.00039 -2.25040 D116 0.07738 -0.00002 0.00000 -0.00104 -0.00104 0.07635 D117 2.73526 -0.00001 0.00000 0.00124 0.00125 2.73650 D118 1.25790 -0.00002 0.00000 -0.00104 -0.00104 1.25686 D119 1.37345 -0.00001 0.00000 -0.00109 -0.00109 1.37236 D120 0.87223 -0.00004 0.00000 -0.00117 -0.00117 0.87106 D121 -3.08356 -0.00004 0.00000 -0.00181 -0.00181 -3.08538 D122 -0.42569 -0.00002 0.00000 0.00047 0.00047 -0.42522 D123 -0.00016 -0.00001 0.00000 -0.00002 -0.00002 -0.00018 D124 0.43794 -0.00001 0.00000 -0.00024 -0.00024 0.43770 D125 0.00804 0.00002 0.00000 0.00005 0.00005 0.00810 D126 -1.85180 0.00006 0.00000 0.00135 0.00135 -1.85045 D127 1.81817 0.00004 0.00000 -0.00122 -0.00122 1.81695 D128 -0.43822 0.00000 0.00000 0.00012 0.00012 -0.43810 D129 -0.00012 0.00001 0.00000 -0.00009 -0.00009 -0.00022 D130 -0.43002 0.00003 0.00000 0.00020 0.00020 -0.42982 D131 -2.28986 0.00007 0.00000 0.00149 0.00149 -2.28837 D132 1.38011 0.00005 0.00000 -0.00107 -0.00107 1.37903 D133 -0.00864 -0.00003 0.00000 -0.00005 -0.00005 -0.00869 D134 0.42946 -0.00002 0.00000 -0.00026 -0.00026 0.42919 D135 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D136 -1.86028 0.00004 0.00000 0.00132 0.00132 -1.85896 D137 1.80969 0.00002 0.00000 -0.00125 -0.00125 1.80844 D138 1.85166 -0.00007 0.00000 -0.00105 -0.00105 1.85061 D139 2.28976 -0.00006 0.00000 -0.00127 -0.00127 2.28849 D140 1.85986 -0.00004 0.00000 -0.00098 -0.00098 1.85888 D141 0.00002 0.00000 0.00000 0.00032 0.00032 0.00034 D142 -2.61320 -0.00002 0.00000 -0.00225 -0.00225 -2.61544 D143 -1.81892 -0.00005 0.00000 0.00069 0.00069 -1.81823 D144 -1.38082 -0.00004 0.00000 0.00047 0.00047 -1.38035 D145 -1.81071 -0.00002 0.00000 0.00076 0.00076 -1.80995 D146 2.61263 0.00002 0.00000 0.00206 0.00206 2.61469 D147 -0.00059 0.00000 0.00000 -0.00051 -0.00051 -0.00110 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003588 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-2.193768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421907 -1.367500 0.113820 2 6 0 -1.421104 1.366943 0.113169 3 6 0 -2.348371 0.701546 -0.682374 4 6 0 -2.348577 -0.701972 -0.682133 5 1 0 -1.297609 -2.442811 0.009772 6 1 0 -1.297103 2.442307 0.009110 7 1 0 -2.889248 1.239511 -1.457694 8 1 0 -2.889566 -1.239956 -1.457377 9 6 0 -1.035030 -0.779119 1.454731 10 1 0 -0.076383 -1.182273 1.792318 11 1 0 -1.776265 -1.140878 2.179407 12 6 0 -1.034528 0.778898 1.454433 13 1 0 -1.775124 1.141673 2.179216 14 1 0 -0.075382 1.181574 1.791090 15 8 0 2.030976 0.000164 0.398137 16 6 0 1.477294 1.138634 -0.199924 17 6 0 1.477472 -1.138287 -0.200462 18 6 0 0.395577 0.699215 -1.108870 19 8 0 1.872499 2.242541 0.065076 20 6 0 0.395984 -0.698677 -1.109334 21 8 0 1.872964 -2.242166 0.064203 22 1 0 0.101388 1.339845 -1.927104 23 1 0 0.101361 -1.339227 -1.927424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734442 0.000000 3 C 2.402751 1.391210 0.000000 4 C 1.391109 2.402732 1.403519 0.000000 5 H 1.087461 3.813157 3.386761 2.147973 0.000000 6 H 3.813288 1.087480 2.147921 3.386725 4.885118 7 H 3.379238 2.153903 1.087693 2.159439 4.271565 8 H 2.153823 3.379190 2.159388 1.087704 2.476634 9 C 1.514566 2.560161 2.912808 2.509491 2.219173 10 H 2.159190 3.335613 3.851598 3.393592 2.501563 11 H 2.107980 3.268737 3.451322 2.951032 2.575162 12 C 2.560142 1.514670 2.509604 2.912836 3.540574 13 H 3.269032 2.108228 2.951444 3.451839 4.216994 14 H 3.335287 2.158876 3.393365 3.851233 4.219372 15 O 3.724747 3.723727 4.564879 4.565136 4.147099 16 C 3.845063 2.924185 3.880659 4.272897 4.535505 17 C 2.925357 3.843993 4.272506 3.880855 3.073606 18 C 3.011565 2.289010 2.776896 3.110596 3.740396 19 O 4.887523 3.408344 4.555117 5.200573 5.657311 20 C 2.290885 3.010499 3.110370 2.777612 2.676314 21 O 3.409352 4.886609 5.200239 4.555285 3.177382 22 H 3.716922 2.545865 2.821009 3.423638 4.474055 23 H 2.547120 3.715545 3.422878 2.821177 2.632060 6 7 8 9 10 6 H 0.000000 7 H 2.476522 0.000000 8 H 4.271486 2.479467 0.000000 9 C 3.540634 3.999401 3.483110 0.000000 10 H 4.219902 4.933541 4.298587 1.093390 0.000000 11 H 4.216515 4.487035 3.804663 1.097931 1.743889 12 C 2.219197 3.483193 3.999447 1.558017 2.208710 13 H 2.574784 3.804991 4.487644 2.182214 2.904503 14 H 2.501500 4.298348 4.933151 2.208705 2.363848 15 O 4.146265 5.402656 5.403015 3.335276 2.789778 16 C 3.072545 4.545200 5.129167 3.567553 3.430678 17 C 4.534627 5.128626 4.545459 3.030072 2.527365 18 C 2.674587 3.347188 3.830667 3.286968 3.489933 19 O 3.176384 5.098934 6.092858 4.417612 4.302425 20 C 3.739417 3.830232 3.347978 2.937466 2.979359 21 O 5.656558 6.092364 5.099150 3.539846 2.812421 22 H 2.630612 3.028913 3.977666 4.149490 4.497420 23 H 4.472792 3.976717 3.029265 3.611659 3.727293 11 12 13 14 15 11 H 0.000000 12 C 2.182041 0.000000 13 H 2.282552 1.097907 0.000000 14 H 2.904751 1.093364 1.743948 0.000000 15 O 4.355454 3.334591 4.354501 2.787973 0.000000 16 C 4.630663 3.029117 4.029707 2.525229 1.400127 17 C 4.031202 3.567130 4.630385 3.429197 1.400271 18 C 4.349207 2.936335 3.964746 2.977287 2.331153 19 O 5.406607 3.538837 4.357367 2.810519 2.272509 20 C 3.966109 3.286714 4.349156 3.488551 2.331104 21 O 4.359334 4.417360 5.406680 4.301184 2.272558 22 H 5.151990 3.611060 4.519118 3.725756 3.305269 23 H 4.520053 4.148934 5.151752 4.495890 3.305392 16 17 18 19 20 16 C 0.000000 17 C 2.276922 0.000000 18 C 1.479656 2.317783 0.000000 19 O 1.202090 3.414170 2.437479 0.000000 20 C 2.317751 1.479501 1.397892 3.494295 0.000000 21 O 3.414107 1.202085 3.494351 4.484706 2.437420 22 H 2.217375 3.319043 1.080029 2.814334 2.216102 23 H 3.319223 2.217309 2.216267 4.464980 1.079990 21 22 23 21 O 0.000000 22 H 4.464817 0.000000 23 H 2.814330 2.679072 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 1.414131 1.367050 0.100679 2 6 0 1.412424 -1.367392 0.099826 3 6 0 2.334403 -0.702237 -0.702041 4 6 0 2.335072 0.701281 -0.701694 5 1 0 1.289472 2.442410 -0.002427 6 1 0 1.287355 -2.442707 -0.003458 7 1 0 2.869744 -1.240319 -1.481113 8 1 0 2.870880 1.239148 -1.480609 9 6 0 1.036315 0.778691 1.444182 10 1 0 0.080151 1.182134 1.788401 11 1 0 1.782648 1.140150 2.163757 12 6 0 1.035298 -0.779325 1.443768 13 1 0 1.780755 -1.142401 2.163400 14 1 0 0.078365 -1.181713 1.787000 15 8 0 -2.037159 0.000498 0.408693 16 6 0 -1.487988 -1.138108 -0.193258 17 6 0 -1.487422 1.138814 -0.193621 18 6 0 -0.412419 -0.698972 -1.109607 19 8 0 -1.881720 -2.241905 0.074376 20 6 0 -0.412370 0.698921 -1.109962 21 8 0 -1.880716 2.242801 0.073848 22 1 0 -0.124089 -1.339635 -1.929899 23 1 0 -0.123184 1.339438 -1.930015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966810 0.8563731 0.6597303 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0463117326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679304811 A.U. after 9 cycles Convg = 0.5031D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097511 -0.000050637 0.000186988 2 6 0.000022289 0.000065051 0.000204714 3 6 0.000016031 -0.000038213 -0.000039279 4 6 -0.000015881 0.000040166 -0.000094202 5 1 0.000036548 -0.000007697 -0.000050951 6 1 0.000054024 -0.000002670 -0.000046603 7 1 -0.000063750 0.000003712 0.000038541 8 1 -0.000058941 -0.000008105 0.000044323 9 6 -0.000034004 -0.000032811 -0.000076964 10 1 -0.000024522 -0.000102815 0.000186768 11 1 0.000001136 0.000000463 -0.000004711 12 6 0.000006584 0.000062647 -0.000162275 13 1 -0.000006421 -0.000010785 -0.000008764 14 1 -0.000030370 0.000095716 0.000245091 15 8 0.000041911 -0.000000274 -0.000100272 16 6 -0.000093949 -0.000008830 -0.000032584 17 6 -0.000093175 0.000016634 -0.000030221 18 6 0.000020427 -0.000014525 -0.000142694 19 8 -0.000048993 0.000022647 0.000075010 20 6 0.000023278 0.000007046 -0.000085624 21 8 -0.000044611 -0.000034075 0.000083427 22 1 0.000102778 0.000015345 -0.000086624 23 1 0.000092099 -0.000017991 -0.000103094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245091 RMS 0.000076110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122808 RMS 0.000027163 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01090 0.00322 0.00869 0.01218 0.01585 Eigenvalues --- 0.01727 0.01831 0.02283 0.02412 0.02616 Eigenvalues --- 0.02774 0.02869 0.02887 0.02970 0.03159 Eigenvalues --- 0.03332 0.03400 0.03574 0.03607 0.04342 Eigenvalues --- 0.04803 0.04988 0.05152 0.05617 0.06020 Eigenvalues --- 0.06207 0.06495 0.07121 0.07399 0.07582 Eigenvalues --- 0.08114 0.09309 0.09508 0.10595 0.10820 Eigenvalues --- 0.12866 0.13776 0.16323 0.17663 0.17687 Eigenvalues --- 0.20886 0.21267 0.24911 0.26885 0.26910 Eigenvalues --- 0.28104 0.28259 0.29756 0.30394 0.31423 Eigenvalues --- 0.31507 0.32160 0.32310 0.33717 0.33993 Eigenvalues --- 0.33994 0.35114 0.35114 0.40925 0.43214 Eigenvalues --- 0.45872 1.04178 1.04184 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R10 R16 1 0.39057 0.35232 0.26300 0.24076 0.22115 R5 R13 R15 D23 D146 1 0.21552 0.16726 0.14705 0.12306 0.12235 RFO step: Lambda0=7.550670610D-08 Lambda=-7.12444175D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138061 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 0.00008 0.00000 0.00062 0.00062 2.62944 R2 2.05500 0.00001 0.00000 -0.00002 -0.00002 2.05498 R3 2.86211 0.00001 0.00000 -0.00021 -0.00021 2.86191 R4 4.32915 0.00000 0.00000 0.00340 0.00340 4.33254 R5 4.81336 0.00006 0.00000 0.00208 0.00208 4.81544 R6 2.62901 0.00006 0.00000 0.00088 0.00088 2.62989 R7 2.05504 0.00000 0.00000 -0.00006 -0.00006 2.05498 R8 2.86231 0.00000 0.00000 0.00002 0.00003 2.86234 R9 4.32560 0.00002 0.00000 -0.00460 -0.00461 4.32100 R10 4.81099 0.00007 0.00000 -0.00381 -0.00381 4.80718 R11 2.65227 -0.00001 0.00000 -0.00018 -0.00018 2.65209 R12 2.05544 0.00000 0.00000 0.00003 0.00003 2.05547 R13 5.24757 0.00001 0.00000 -0.00145 -0.00145 5.24613 R14 2.05546 0.00000 0.00000 0.00002 0.00002 2.05548 R15 5.24893 0.00001 0.00000 0.00201 0.00201 5.25094 R16 5.05750 0.00000 0.00000 -0.00093 -0.00093 5.05657 R17 5.05424 0.00000 0.00000 -0.00797 -0.00797 5.04627 R18 2.06621 0.00005 0.00000 0.00008 0.00008 2.06629 R19 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07475 R20 2.94423 0.00012 0.00000 0.00088 0.00088 2.94510 R21 4.77603 0.00006 0.00000 0.00532 0.00532 4.78135 R22 2.07474 -0.00001 0.00000 -0.00011 -0.00011 2.07464 R23 2.06616 0.00006 0.00000 0.00004 0.00004 2.06620 R24 4.77199 0.00007 0.00000 0.00592 0.00593 4.77792 R25 2.64586 0.00001 0.00000 -0.00002 -0.00003 2.64583 R26 2.64613 0.00000 0.00000 0.00020 0.00020 2.64632 R27 2.79615 -0.00004 0.00000 0.00009 0.00009 2.79623 R28 2.27162 0.00002 0.00000 0.00004 0.00004 2.27166 R29 2.79585 -0.00004 0.00000 -0.00041 -0.00041 2.79544 R30 2.27161 0.00003 0.00000 0.00014 0.00014 2.27175 R31 2.64163 0.00005 0.00000 0.00057 0.00057 2.64221 R32 2.04096 0.00002 0.00000 0.00011 0.00011 2.04106 R33 2.04089 0.00003 0.00000 0.00019 0.00019 2.04108 A1 2.08802 -0.00002 0.00000 0.00026 0.00026 2.08828 A2 2.08388 -0.00001 0.00000 -0.00063 -0.00063 2.08325 A3 1.50528 -0.00001 0.00000 -0.00034 -0.00034 1.50494 A4 2.02601 0.00003 0.00000 0.00110 0.00110 2.02711 A5 1.43633 -0.00002 0.00000 -0.00231 -0.00231 1.43403 A6 1.72803 0.00004 0.00000 0.00119 0.00119 1.72922 A7 2.15608 0.00004 0.00000 0.00105 0.00105 2.15713 A8 2.08776 -0.00002 0.00000 0.00017 0.00017 2.08793 A9 2.08380 -0.00001 0.00000 -0.00143 -0.00143 2.08236 A10 1.50598 0.00000 0.00000 0.00077 0.00077 1.50676 A11 2.02588 0.00002 0.00000 0.00050 0.00050 2.02638 A12 1.43604 -0.00002 0.00000 -0.00231 -0.00231 1.43373 A13 1.72839 0.00003 0.00000 0.00290 0.00290 1.73129 A14 2.15663 0.00003 0.00000 0.00333 0.00333 2.15996 A15 2.06950 0.00001 0.00000 -0.00020 -0.00020 2.06930 A16 2.09728 0.00000 0.00000 0.00028 0.00028 2.09756 A17 2.08822 -0.00001 0.00000 0.00001 0.00001 2.08823 A18 1.57013 0.00001 0.00000 0.00087 0.00087 1.57100 A19 1.96309 0.00001 0.00000 0.00059 0.00059 1.96368 A20 2.06965 0.00000 0.00000 -0.00004 -0.00004 2.06961 A21 2.09728 0.00000 0.00000 0.00014 0.00014 2.09742 A22 2.08812 0.00000 0.00000 0.00014 0.00014 2.08826 A23 1.56944 0.00001 0.00000 -0.00073 -0.00073 1.56871 A24 1.96321 0.00001 0.00000 0.00102 0.00102 1.96423 A25 1.93272 0.00002 0.00000 0.00060 0.00060 1.93332 A26 1.85866 -0.00001 0.00000 -0.00024 -0.00024 1.85842 A27 1.96968 -0.00001 0.00000 -0.00025 -0.00025 1.96944 A28 1.84071 -0.00002 0.00000 -0.00025 -0.00025 1.84045 A29 1.94819 0.00001 0.00000 0.00055 0.00055 1.94874 A30 1.90693 0.00001 0.00000 -0.00048 -0.00048 1.90645 A31 1.86417 -0.00008 0.00000 -0.00257 -0.00257 1.86160 A32 1.96960 0.00000 0.00000 -0.00006 -0.00006 1.96954 A33 1.85890 -0.00001 0.00000 -0.00078 -0.00078 1.85812 A34 1.93218 0.00003 0.00000 0.00103 0.00103 1.93321 A35 1.90719 0.00000 0.00000 -0.00061 -0.00061 1.90657 A36 1.94821 0.00000 0.00000 0.00022 0.00021 1.94842 A37 1.84085 -0.00003 0.00000 0.00014 0.00014 1.84099 A38 1.86539 -0.00009 0.00000 -0.00390 -0.00390 1.86149 A39 1.89882 0.00003 0.00000 0.00067 0.00066 1.89948 A40 1.49090 0.00000 0.00000 0.00066 0.00066 1.49156 A41 1.61069 0.00007 0.00000 0.00168 0.00168 1.61237 A42 1.58351 -0.00006 0.00000 -0.00300 -0.00300 1.58051 A43 1.88601 -0.00002 0.00000 -0.00023 -0.00023 1.88578 A44 2.12061 0.00001 0.00000 0.00017 0.00017 2.12078 A45 2.27639 0.00001 0.00000 0.00004 0.00004 2.27643 A46 1.49082 -0.00001 0.00000 0.00112 0.00112 1.49194 A47 1.61093 0.00007 0.00000 0.00197 0.00197 1.61290 A48 1.58349 -0.00006 0.00000 -0.00349 -0.00349 1.58000 A49 1.88597 -0.00002 0.00000 -0.00022 -0.00022 1.88574 A50 2.12049 0.00001 0.00000 -0.00003 -0.00003 2.12046 A51 2.27655 0.00001 0.00000 0.00024 0.00024 2.27679 A52 1.73719 -0.00005 0.00000 -0.00174 -0.00174 1.73544 A53 1.86724 0.00000 0.00000 0.00061 0.00061 1.86785 A54 0.80915 0.00001 0.00000 0.00093 0.00093 0.81008 A55 2.24950 -0.00004 0.00000 -0.00147 -0.00148 2.24803 A56 1.57197 -0.00001 0.00000 0.00044 0.00044 1.57241 A57 1.41689 0.00003 0.00000 0.00011 0.00011 1.41700 A58 1.58315 -0.00003 0.00000 -0.00178 -0.00178 1.58136 A59 2.28108 0.00000 0.00000 0.00143 0.00143 2.28251 A60 1.32607 0.00001 0.00000 -0.00037 -0.00037 1.32570 A61 1.87231 0.00001 0.00000 -0.00003 -0.00002 1.87228 A62 2.08102 -0.00001 0.00000 0.00043 0.00043 2.08145 A63 2.20556 0.00001 0.00000 0.00002 0.00002 2.20558 A64 1.73687 -0.00005 0.00000 -0.00201 -0.00201 1.73486 A65 1.86663 0.00000 0.00000 -0.00067 -0.00067 1.86597 A66 0.80880 0.00001 0.00000 0.00006 0.00006 0.80887 A67 2.24907 -0.00004 0.00000 -0.00214 -0.00214 2.24693 A68 1.57164 -0.00001 0.00000 -0.00058 -0.00058 1.57106 A69 1.41643 0.00003 0.00000 -0.00032 -0.00031 1.41611 A70 1.58285 -0.00003 0.00000 -0.00158 -0.00158 1.58127 A71 2.28018 0.00001 0.00000 -0.00044 -0.00044 2.27974 A72 1.32595 0.00001 0.00000 -0.00091 -0.00091 1.32504 A73 1.87250 0.00001 0.00000 0.00028 0.00028 1.87278 A74 2.08119 -0.00001 0.00000 0.00065 0.00065 2.08184 A75 2.20592 0.00001 0.00000 0.00072 0.00072 2.20664 D1 -2.97133 0.00001 0.00000 0.00349 0.00349 -2.96784 D2 -0.08321 0.00004 0.00000 0.00457 0.00457 -0.07864 D3 0.61878 0.00002 0.00000 0.00138 0.00138 0.62016 D4 -2.77629 0.00004 0.00000 0.00246 0.00246 -2.77383 D5 -1.59362 -0.00001 0.00000 0.00056 0.00056 -1.59306 D6 1.29450 0.00001 0.00000 0.00164 0.00164 1.29614 D7 -2.78419 -0.00004 0.00000 -0.00190 -0.00190 -2.78609 D8 1.50635 -0.00002 0.00000 -0.00177 -0.00177 1.50459 D9 -0.58584 -0.00002 0.00000 -0.00087 -0.00087 -0.58672 D10 0.79046 -0.00002 0.00000 -0.00375 -0.00375 0.78671 D11 -1.20218 0.00000 0.00000 -0.00361 -0.00361 -1.20580 D12 2.98881 0.00000 0.00000 -0.00272 -0.00272 2.98608 D13 -1.02600 -0.00004 0.00000 -0.00205 -0.00205 -1.02806 D14 -3.01865 -0.00002 0.00000 -0.00192 -0.00192 -3.02057 D15 1.17234 -0.00002 0.00000 -0.00103 -0.00103 1.17131 D16 -0.92621 -0.00003 0.00000 -0.00210 -0.00210 -0.92831 D17 -2.91885 -0.00001 0.00000 -0.00197 -0.00197 -2.92082 D18 1.27214 -0.00001 0.00000 -0.00108 -0.00108 1.27106 D19 0.85249 0.00000 0.00000 -0.00014 -0.00014 0.85234 D20 -1.09308 0.00001 0.00000 0.00054 0.00054 -1.09254 D21 2.97209 -0.00002 0.00000 -0.00149 -0.00149 2.97060 D22 0.08418 -0.00004 0.00000 -0.00189 -0.00189 0.08229 D23 -0.61923 -0.00002 0.00000 -0.00324 -0.00323 -0.62247 D24 2.77604 -0.00004 0.00000 -0.00363 -0.00363 2.77241 D25 1.59426 0.00000 0.00000 0.00077 0.00077 1.59503 D26 -1.29365 -0.00002 0.00000 0.00037 0.00037 -1.29328 D27 0.58593 0.00001 0.00000 0.00342 0.00342 0.58936 D28 -1.50669 0.00002 0.00000 0.00473 0.00472 -1.50196 D29 2.78381 0.00004 0.00000 0.00449 0.00448 2.78830 D30 -2.98992 0.00000 0.00000 0.00168 0.00168 -2.98824 D31 1.20065 0.00001 0.00000 0.00298 0.00298 1.20363 D32 -0.79204 0.00003 0.00000 0.00274 0.00274 -0.78930 D33 -1.17332 0.00002 0.00000 0.00094 0.00095 -1.17237 D34 3.01725 0.00002 0.00000 0.00225 0.00225 3.01949 D35 1.02456 0.00004 0.00000 0.00201 0.00200 1.02657 D36 -1.27341 0.00001 0.00000 0.00093 0.00093 -1.27248 D37 2.91715 0.00001 0.00000 0.00223 0.00223 2.91939 D38 0.92447 0.00003 0.00000 0.00199 0.00199 0.92646 D39 -0.85212 0.00001 0.00000 -0.00031 -0.00031 -0.85243 D40 1.09355 -0.00001 0.00000 -0.00084 -0.00084 1.09270 D41 0.00033 0.00000 0.00000 0.00086 0.00086 0.00119 D42 -2.88915 -0.00002 0.00000 -0.00022 -0.00022 -2.88937 D43 -0.86363 0.00000 0.00000 0.00056 0.00056 -0.86306 D44 2.88958 0.00002 0.00000 0.00129 0.00129 2.89088 D45 0.00011 0.00000 0.00000 0.00022 0.00022 0.00032 D46 2.02563 0.00002 0.00000 0.00100 0.00100 2.02663 D47 0.86373 0.00000 0.00000 0.00004 0.00004 0.86377 D48 -2.02574 -0.00002 0.00000 -0.00104 -0.00104 -2.02678 D49 -0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00048 D50 -2.68983 -0.00001 0.00000 -0.00015 -0.00015 -2.68998 D51 -1.96283 0.00001 0.00000 0.00066 0.00066 -1.96217 D52 0.00043 0.00000 0.00000 0.00051 0.00051 0.00094 D53 2.21460 0.00001 0.00000 0.00044 0.00044 2.21504 D54 1.45802 -0.00001 0.00000 -0.00075 -0.00075 1.45727 D55 2.18502 0.00001 0.00000 0.00007 0.00006 2.18508 D56 -2.13491 0.00000 0.00000 -0.00008 -0.00008 -2.13499 D57 0.07926 0.00001 0.00000 -0.00015 -0.00015 0.07911 D58 2.68995 0.00001 0.00000 0.00059 0.00059 2.69053 D59 1.96350 -0.00001 0.00000 -0.00033 -0.00033 1.96317 D60 0.00043 0.00000 0.00000 0.00051 0.00051 0.00094 D61 -2.21423 -0.00001 0.00000 -0.00037 -0.00037 -2.21460 D62 -1.45832 0.00001 0.00000 0.00065 0.00065 -1.45767 D63 -2.18476 -0.00001 0.00000 -0.00027 -0.00027 -2.18503 D64 2.13535 0.00000 0.00000 0.00057 0.00057 2.13593 D65 -0.07930 0.00000 0.00000 -0.00031 -0.00031 -0.07961 D66 0.77967 -0.00001 0.00000 0.00064 0.00064 0.78031 D67 2.78360 -0.00002 0.00000 0.00051 0.00051 2.78411 D68 -1.43064 -0.00002 0.00000 0.00008 0.00008 -1.43056 D69 0.00003 0.00000 0.00000 -0.00143 -0.00143 -0.00140 D70 2.06464 -0.00001 0.00000 -0.00285 -0.00285 2.06178 D71 -2.18921 -0.00004 0.00000 -0.00293 -0.00294 -2.19215 D72 2.19004 0.00003 0.00000 -0.00037 -0.00037 2.18966 D73 -2.02854 0.00002 0.00000 -0.00179 -0.00180 -2.03034 D74 0.00080 -0.00001 0.00000 -0.00188 -0.00188 -0.00108 D75 -2.06416 0.00001 0.00000 -0.00065 -0.00065 -2.06482 D76 0.00044 0.00000 0.00000 -0.00207 -0.00207 -0.00163 D77 2.02978 -0.00003 0.00000 -0.00216 -0.00216 2.02762 D78 1.78398 -0.00002 0.00000 -0.00077 -0.00076 1.78322 D79 -0.09991 0.00001 0.00000 -0.00042 -0.00042 -0.10033 D80 -2.37789 -0.00001 0.00000 -0.00053 -0.00053 -2.37842 D81 -0.77846 0.00001 0.00000 0.00154 0.00153 -0.77693 D82 1.43134 0.00003 0.00000 0.00242 0.00242 1.43376 D83 -2.78249 0.00002 0.00000 0.00188 0.00188 -2.78061 D84 -1.78433 0.00001 0.00000 -0.00037 -0.00037 -1.78470 D85 0.09962 -0.00001 0.00000 -0.00071 -0.00071 0.09891 D86 2.37743 0.00000 0.00000 -0.00078 -0.00078 2.37665 D87 1.71279 0.00003 0.00000 -0.00097 -0.00097 1.71182 D88 0.12601 -0.00004 0.00000 -0.00297 -0.00297 0.12304 D89 -3.03371 -0.00004 0.00000 -0.00411 -0.00412 -3.03783 D90 -1.71281 -0.00003 0.00000 0.00099 0.00100 -1.71181 D91 -0.12580 0.00004 0.00000 0.00346 0.00346 -0.12235 D92 3.03376 0.00004 0.00000 0.00441 0.00441 3.03817 D93 0.36501 -0.00001 0.00000 0.00005 0.00005 0.36506 D94 0.24930 -0.00002 0.00000 -0.00011 -0.00011 0.24919 D95 0.75113 0.00000 0.00000 0.00086 0.00086 0.75199 D96 -1.57667 0.00001 0.00000 0.00009 0.00009 -1.57658 D97 2.04775 -0.00001 0.00000 -0.00066 -0.00066 2.04708 D98 1.86475 0.00001 0.00000 0.00128 0.00128 1.86603 D99 1.74904 0.00000 0.00000 0.00112 0.00112 1.75016 D100 2.25087 0.00002 0.00000 0.00209 0.00209 2.25296 D101 -0.07692 0.00003 0.00000 0.00132 0.00132 -0.07561 D102 -2.73570 0.00001 0.00000 0.00057 0.00057 -2.73513 D103 -1.25654 0.00001 0.00000 0.00256 0.00256 -1.25398 D104 -1.37224 0.00000 0.00000 0.00240 0.00240 -1.36984 D105 -0.87041 0.00002 0.00000 0.00337 0.00337 -0.86704 D106 3.08497 0.00003 0.00000 0.00260 0.00260 3.08757 D107 0.42620 0.00001 0.00000 0.00185 0.00185 0.42805 D108 -0.36487 0.00000 0.00000 0.00062 0.00062 -0.36425 D109 -0.24937 0.00001 0.00000 0.00085 0.00085 -0.24852 D110 -0.75067 0.00000 0.00000 0.00026 0.00026 -0.75041 D111 1.57608 -0.00001 0.00000 -0.00083 -0.00083 1.57525 D112 -2.04695 0.00001 0.00000 0.00232 0.00232 -2.04463 D113 -1.86460 -0.00001 0.00000 -0.00120 -0.00120 -1.86580 D114 -1.74910 0.00000 0.00000 -0.00096 -0.00096 -1.75006 D115 -2.25040 -0.00002 0.00000 -0.00155 -0.00155 -2.25196 D116 0.07635 -0.00003 0.00000 -0.00265 -0.00265 0.07370 D117 2.73650 -0.00001 0.00000 0.00051 0.00051 2.73701 D118 1.25686 -0.00001 0.00000 -0.00227 -0.00227 1.25459 D119 1.37236 0.00000 0.00000 -0.00203 -0.00203 1.37033 D120 0.87106 -0.00002 0.00000 -0.00262 -0.00262 0.86844 D121 -3.08538 -0.00003 0.00000 -0.00372 -0.00372 -3.08909 D122 -0.42522 -0.00001 0.00000 -0.00056 -0.00056 -0.42578 D123 -0.00018 0.00000 0.00000 0.00008 0.00009 -0.00010 D124 0.43770 0.00001 0.00000 0.00003 0.00003 0.43774 D125 0.00810 0.00002 0.00000 0.00025 0.00025 0.00835 D126 -1.85045 0.00006 0.00000 0.00251 0.00251 -1.84794 D127 1.81695 0.00004 0.00000 -0.00090 -0.00090 1.81606 D128 -0.43810 -0.00001 0.00000 -0.00021 -0.00021 -0.43831 D129 -0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00048 D130 -0.42982 0.00001 0.00000 -0.00004 -0.00004 -0.42987 D131 -2.28837 0.00004 0.00000 0.00221 0.00221 -2.28615 D132 1.37903 0.00003 0.00000 -0.00119 -0.00119 1.37784 D133 -0.00869 -0.00001 0.00000 0.00013 0.00013 -0.00856 D134 0.42919 0.00000 0.00000 0.00008 0.00008 0.42927 D135 -0.00042 0.00000 0.00000 0.00030 0.00030 -0.00012 D136 -1.85896 0.00004 0.00000 0.00255 0.00256 -1.85640 D137 1.80844 0.00003 0.00000 -0.00085 -0.00085 1.80759 D138 1.85061 -0.00006 0.00000 -0.00163 -0.00163 1.84898 D139 2.28849 -0.00004 0.00000 -0.00168 -0.00168 2.28681 D140 1.85888 -0.00004 0.00000 -0.00147 -0.00147 1.85742 D141 0.00034 0.00000 0.00000 0.00079 0.00079 0.00113 D142 -2.61544 -0.00001 0.00000 -0.00261 -0.00261 -2.61806 D143 -1.81823 -0.00004 0.00000 -0.00067 -0.00067 -1.81890 D144 -1.38035 -0.00003 0.00000 -0.00072 -0.00072 -1.38107 D145 -1.80995 -0.00003 0.00000 -0.00050 -0.00050 -1.81046 D146 2.61469 0.00001 0.00000 0.00175 0.00175 2.61644 D147 -0.00110 0.00000 0.00000 -0.00165 -0.00165 -0.00275 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009369 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy=-3.525702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421255 -1.367962 0.114434 2 6 0 -1.417922 1.366473 0.112379 3 6 0 -2.347269 0.701448 -0.681864 4 6 0 -2.348333 -0.701977 -0.681235 5 1 0 -1.295138 -2.442871 0.008533 6 1 0 -1.292145 2.441484 0.007124 7 1 0 -2.889385 1.239549 -1.456244 8 1 0 -2.891013 -1.239977 -1.455301 9 6 0 -1.035030 -0.779640 1.455436 10 1 0 -0.077205 -1.183482 1.794669 11 1 0 -1.777448 -1.140507 2.179313 12 6 0 -1.034178 0.778840 1.454653 13 1 0 -1.777307 1.141354 2.176885 14 1 0 -0.076198 1.181635 1.794546 15 8 0 2.031381 0.000669 0.395987 16 6 0 1.476492 1.139388 -0.200447 17 6 0 1.477021 -1.138148 -0.201365 18 6 0 0.395597 0.699735 -1.110333 19 8 0 1.869364 2.243527 0.067138 20 6 0 0.396843 -0.698459 -1.111403 21 8 0 1.870540 -2.242172 0.065948 22 1 0 0.100766 1.340597 -1.928229 23 1 0 0.101137 -1.339521 -1.928836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734438 0.000000 3 C 2.402926 1.391677 0.000000 4 C 1.391438 2.402909 1.403426 0.000000 5 H 1.087450 3.812736 3.386793 2.148420 0.000000 6 H 3.813143 1.087450 2.148421 3.386845 4.884355 7 H 3.379579 2.154505 1.087707 2.159375 4.271699 8 H 2.154214 3.379526 2.159396 1.087715 2.477212 9 C 1.514457 2.560509 2.912669 2.509215 2.219802 10 H 2.159558 3.336148 3.852189 3.394108 2.501940 11 H 2.107685 3.269009 3.450192 2.949738 2.577025 12 C 2.560230 1.514685 2.508964 2.912360 3.541015 13 H 3.267590 2.107609 2.948019 3.448592 4.216741 14 H 3.336525 2.159646 3.394252 3.852283 4.220509 15 O 3.724663 3.720691 4.563489 4.564649 4.145689 16 C 3.844852 2.920112 3.878750 4.272127 4.534113 17 C 2.924473 3.840866 4.270853 3.879930 3.071029 18 C 3.012703 2.286573 2.776131 3.110961 3.739842 19 O 4.886028 3.402576 4.551814 5.198561 5.655071 20 C 2.292682 3.009146 3.110369 2.778678 2.675823 21 O 3.406245 4.882464 5.197503 4.552952 3.172553 22 H 3.718241 2.543849 2.820428 3.424207 4.473726 23 H 2.548223 3.714365 3.422746 2.821857 2.630658 6 7 8 9 10 6 H 0.000000 7 H 2.477351 0.000000 8 H 4.271793 2.479527 0.000000 9 C 3.541095 3.999205 3.482667 0.000000 10 H 4.220399 4.934356 4.299187 1.093433 0.000000 11 H 4.217177 4.485348 3.802675 1.097910 1.743738 12 C 2.219520 3.482437 3.998911 1.558481 2.209551 13 H 2.575574 3.800787 4.483731 2.182128 2.905391 14 H 2.502123 4.299419 4.934459 2.209288 2.365117 15 O 4.141813 5.401808 5.403372 3.336794 2.793682 16 C 3.066575 4.544000 5.129438 3.568243 3.433684 17 C 4.530508 5.127735 4.545596 3.030498 2.530183 18 C 2.670369 3.346963 3.831878 3.289136 3.494150 19 O 3.168269 5.096505 6.092111 4.416154 4.303241 20 C 3.736713 3.830677 3.349851 2.940326 2.984162 21 O 5.651784 6.090676 5.098135 3.537233 2.811230 22 H 2.626356 3.028859 3.979166 4.151461 4.501402 23 H 4.470478 3.977207 3.031024 3.613536 3.731038 11 12 13 14 15 11 H 0.000000 12 C 2.182081 0.000000 13 H 2.281863 1.097851 0.000000 14 H 2.904245 1.093387 1.744012 0.000000 15 O 4.357719 3.335263 4.356474 2.791512 0.000000 16 C 4.631339 3.028665 4.029754 2.528365 1.400114 17 C 4.032270 3.566982 4.630643 3.431842 1.400375 18 C 4.350906 2.937630 3.965141 2.982137 2.330984 19 O 5.404832 3.535685 4.354771 2.810119 2.272621 20 C 3.968849 3.288598 4.350251 3.493288 2.330820 21 O 4.357498 4.415020 5.404729 4.301197 2.272692 22 H 5.153200 3.612141 4.518719 3.730367 3.305248 23 H 4.521679 4.150228 5.151722 4.500139 3.305564 16 17 18 19 20 16 C 0.000000 17 C 2.277536 0.000000 18 C 1.479703 2.318084 0.000000 19 O 1.202112 3.414931 2.437565 0.000000 20 C 2.318009 1.479284 1.398195 3.494648 0.000000 21 O 3.414848 1.202158 3.494841 4.485699 2.437414 22 H 2.217732 3.319686 1.080085 2.815086 2.216442 23 H 3.320229 2.217603 2.217030 4.466405 1.080092 21 22 23 21 O 0.000000 22 H 4.465991 0.000000 23 H 2.815089 2.680119 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 1.414367 1.366644 0.100683 2 6 0 1.408181 -1.367786 0.099068 3 6 0 2.332533 -0.703842 -0.701880 4 6 0 2.335059 0.699581 -0.701472 5 1 0 1.288615 2.441668 -0.004479 6 1 0 1.280540 -2.442681 -0.005125 7 1 0 2.868557 -1.242619 -1.480022 8 1 0 2.872765 1.236904 -1.479468 9 6 0 1.037100 0.778918 1.444494 10 1 0 0.082137 1.183804 1.790483 11 1 0 1.785033 1.139118 2.163006 12 6 0 1.034624 -0.779561 1.443954 13 1 0 1.782506 -1.142742 2.160925 14 1 0 0.078674 -1.181310 1.790727 15 8 0 -2.037593 0.001643 0.407047 16 6 0 -1.488152 -1.137739 -0.193155 17 6 0 -1.486323 1.139797 -0.194415 18 6 0 -0.413314 -0.699341 -1.110788 19 8 0 -1.880254 -2.241430 0.077392 20 6 0 -0.413116 0.698854 -1.112062 21 8 0 -1.876780 2.244268 0.075528 22 1 0 -0.124986 -1.340627 -1.930668 23 1 0 -0.122579 1.339490 -1.931679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961153 0.8570311 0.6601197 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0797649206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679308639 A.U. after 9 cycles Convg = 0.7121D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079303 0.000093007 -0.000083733 2 6 -0.000065819 -0.000061059 0.000031571 3 6 0.000059843 -0.000008346 0.000045006 4 6 0.000039854 0.000003161 0.000042575 5 1 -0.000053360 -0.000012285 0.000058653 6 1 -0.000013925 0.000016899 0.000021146 7 1 -0.000003588 -0.000000203 0.000009082 8 1 -0.000006314 0.000004406 0.000010138 9 6 0.000004557 0.000062542 -0.000096802 10 1 0.000008659 -0.000054802 0.000101478 11 1 -0.000003774 -0.000008637 0.000006782 12 6 0.000027555 -0.000084902 -0.000158903 13 1 0.000010027 0.000006695 0.000032245 14 1 -0.000002724 0.000078350 0.000156446 15 8 0.000049845 0.000041416 0.000034056 16 6 -0.000069863 -0.000126323 -0.000033568 17 6 -0.000080066 0.000058918 -0.000068544 18 6 -0.000150870 -0.000169099 -0.000058040 19 8 -0.000004761 -0.000022255 0.000025934 20 6 -0.000114072 0.000092205 0.000028947 21 8 -0.000008387 0.000046288 0.000034788 22 1 0.000166031 -0.000016468 -0.000080556 23 1 0.000131851 0.000060494 -0.000058702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169099 RMS 0.000068310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171993 RMS 0.000022677 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01151 0.00228 0.00894 0.01046 0.01246 Eigenvalues --- 0.01729 0.01791 0.02283 0.02413 0.02617 Eigenvalues --- 0.02779 0.02870 0.02876 0.02971 0.03161 Eigenvalues --- 0.03344 0.03401 0.03566 0.03606 0.04337 Eigenvalues --- 0.04803 0.04986 0.05157 0.05557 0.06017 Eigenvalues --- 0.06202 0.06497 0.06952 0.07394 0.07588 Eigenvalues --- 0.08073 0.09264 0.09504 0.10593 0.10813 Eigenvalues --- 0.12859 0.13757 0.16318 0.17663 0.17688 Eigenvalues --- 0.20883 0.21245 0.24907 0.26892 0.26909 Eigenvalues --- 0.28113 0.28265 0.29752 0.30382 0.31432 Eigenvalues --- 0.31508 0.32168 0.32303 0.33718 0.33993 Eigenvalues --- 0.33994 0.35114 0.35114 0.40930 0.43223 Eigenvalues --- 0.45864 1.04176 1.04184 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R5 1 0.36920 0.36726 0.24703 0.23569 0.21214 R10 R13 R15 D146 D23 1 0.21047 0.15731 0.15250 0.12473 0.12222 RFO step: Lambda0=7.136816081D-08 Lambda=-1.37121471D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033927 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62944 -0.00005 0.00000 -0.00028 -0.00028 2.62915 R2 2.05498 0.00000 0.00000 -0.00001 -0.00001 2.05498 R3 2.86191 -0.00001 0.00000 -0.00006 -0.00006 2.86184 R4 4.33254 -0.00002 0.00000 0.00116 0.00116 4.33370 R5 4.81544 0.00002 0.00000 0.00224 0.00224 4.81768 R6 2.62989 -0.00005 0.00000 -0.00031 -0.00031 2.62958 R7 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R8 2.86234 0.00000 0.00000 -0.00007 -0.00007 2.86227 R9 4.32100 0.00000 0.00000 0.00187 0.00187 4.32287 R10 4.80718 0.00005 0.00000 0.00301 0.00301 4.81019 R11 2.65209 -0.00006 0.00000 0.00011 0.00011 2.65220 R12 2.05547 -0.00001 0.00000 -0.00001 -0.00001 2.05546 R13 5.24613 -0.00004 0.00000 0.00111 0.00111 5.24724 R14 2.05548 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R15 5.25094 -0.00003 0.00000 0.00097 0.00097 5.25191 R16 5.05657 0.00001 0.00000 0.00100 0.00100 5.05758 R17 5.04627 0.00002 0.00000 0.00113 0.00113 5.04740 R18 2.06629 0.00003 0.00000 0.00005 0.00005 2.06634 R19 2.07475 0.00001 0.00000 0.00003 0.00003 2.07478 R20 2.94510 -0.00005 0.00000 -0.00011 -0.00011 2.94499 R21 4.78135 0.00000 0.00000 0.00148 0.00148 4.78283 R22 2.07464 0.00002 0.00000 0.00005 0.00005 2.07469 R23 2.06620 0.00005 0.00000 0.00006 0.00006 2.06626 R24 4.77792 0.00002 0.00000 0.00249 0.00249 4.78041 R25 2.64583 -0.00007 0.00000 -0.00016 -0.00016 2.64567 R26 2.64632 -0.00002 0.00000 -0.00008 -0.00008 2.64624 R27 2.79623 -0.00003 0.00000 -0.00001 -0.00001 2.79623 R28 2.27166 -0.00002 0.00000 -0.00001 -0.00001 2.27166 R29 2.79544 -0.00004 0.00000 0.00000 0.00000 2.79544 R30 2.27175 -0.00004 0.00000 -0.00003 -0.00003 2.27172 R31 2.64221 -0.00017 0.00000 -0.00062 -0.00062 2.64159 R32 2.04106 -0.00001 0.00000 0.00001 0.00001 2.04108 R33 2.04108 -0.00003 0.00000 -0.00004 -0.00004 2.04104 A1 2.08828 -0.00001 0.00000 0.00000 0.00000 2.08828 A2 2.08325 0.00001 0.00000 -0.00001 -0.00001 2.08324 A3 1.50494 0.00001 0.00000 0.00017 0.00017 1.50511 A4 2.02711 -0.00002 0.00000 0.00000 0.00000 2.02711 A5 1.43403 0.00002 0.00000 0.00009 0.00009 1.43412 A6 1.72922 0.00001 0.00000 -0.00001 -0.00001 1.72921 A7 2.15713 0.00000 0.00000 -0.00025 -0.00025 2.15688 A8 2.08793 -0.00002 0.00000 0.00008 0.00008 2.08801 A9 2.08236 0.00002 0.00000 0.00002 0.00002 2.08238 A10 1.50676 0.00000 0.00000 0.00005 0.00005 1.50681 A11 2.02638 -0.00001 0.00000 0.00015 0.00015 2.02654 A12 1.43373 0.00001 0.00000 -0.00021 -0.00021 1.43352 A13 1.73129 0.00000 0.00000 -0.00008 -0.00008 1.73122 A14 2.15996 -0.00001 0.00000 -0.00038 -0.00038 2.15958 A15 2.06930 0.00000 0.00000 0.00005 0.00005 2.06934 A16 2.09756 0.00000 0.00000 0.00006 0.00006 2.09762 A17 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A18 1.57100 -0.00001 0.00000 -0.00013 -0.00013 1.57086 A19 1.96368 0.00000 0.00000 0.00031 0.00031 1.96399 A20 2.06961 -0.00001 0.00000 0.00003 0.00003 2.06964 A21 2.09742 0.00001 0.00000 0.00006 0.00006 2.09749 A22 2.08826 0.00000 0.00000 0.00002 0.00002 2.08827 A23 1.56871 -0.00001 0.00000 0.00000 0.00000 1.56871 A24 1.96423 0.00001 0.00000 0.00033 0.00033 1.96455 A25 1.93332 0.00002 0.00000 0.00032 0.00032 1.93364 A26 1.85842 0.00000 0.00000 -0.00019 -0.00019 1.85822 A27 1.96944 -0.00001 0.00000 0.00003 0.00003 1.96947 A28 1.84045 -0.00002 0.00000 -0.00020 -0.00020 1.84025 A29 1.94874 0.00000 0.00000 0.00026 0.00026 1.94900 A30 1.90645 0.00000 0.00000 -0.00027 -0.00027 1.90618 A31 1.86160 -0.00005 0.00000 -0.00054 -0.00054 1.86106 A32 1.96954 -0.00002 0.00000 0.00003 0.00003 1.96957 A33 1.85812 0.00000 0.00000 -0.00016 -0.00016 1.85796 A34 1.93321 0.00003 0.00000 0.00046 0.00046 1.93367 A35 1.90657 0.00001 0.00000 -0.00034 -0.00034 1.90623 A36 1.94842 0.00001 0.00000 0.00027 0.00027 1.94869 A37 1.84099 -0.00003 0.00000 -0.00033 -0.00033 1.84066 A38 1.86149 -0.00007 0.00000 -0.00090 -0.00090 1.86059 A39 1.89948 -0.00008 0.00000 -0.00033 -0.00033 1.89915 A40 1.49156 0.00000 0.00000 0.00041 0.00041 1.49197 A41 1.61237 0.00004 0.00000 0.00027 0.00027 1.61264 A42 1.58051 -0.00003 0.00000 -0.00064 -0.00064 1.57988 A43 1.88578 0.00004 0.00000 0.00025 0.00025 1.88602 A44 2.12078 -0.00004 0.00000 -0.00020 -0.00020 2.12058 A45 2.27643 0.00000 0.00000 -0.00005 -0.00005 2.27639 A46 1.49194 0.00000 0.00000 0.00039 0.00039 1.49234 A47 1.61290 0.00004 0.00000 0.00020 0.00020 1.61311 A48 1.58000 -0.00003 0.00000 -0.00065 -0.00065 1.57935 A49 1.88574 0.00003 0.00000 0.00022 0.00022 1.88596 A50 2.12046 -0.00004 0.00000 -0.00023 -0.00023 2.12024 A51 2.27679 0.00001 0.00000 0.00000 0.00000 2.27679 A52 1.73544 -0.00002 0.00000 -0.00023 -0.00023 1.73521 A53 1.86785 0.00001 0.00000 -0.00005 -0.00005 1.86780 A54 0.81008 -0.00001 0.00000 -0.00023 -0.00023 0.80985 A55 2.24803 -0.00003 0.00000 -0.00041 -0.00041 2.24762 A56 1.57241 0.00001 0.00000 0.00008 0.00008 1.57249 A57 1.41700 0.00003 0.00000 0.00080 0.00080 1.41780 A58 1.58136 -0.00001 0.00000 -0.00015 -0.00015 1.58122 A59 2.28251 0.00000 0.00000 -0.00012 -0.00012 2.28239 A60 1.32570 0.00002 0.00000 0.00064 0.00064 1.32634 A61 1.87228 0.00000 0.00000 -0.00002 -0.00002 1.87227 A62 2.08145 -0.00001 0.00000 -0.00027 -0.00027 2.08117 A63 2.20558 0.00001 0.00000 0.00001 0.00001 2.20559 A64 1.73486 -0.00001 0.00000 -0.00014 -0.00014 1.73472 A65 1.86597 0.00000 0.00000 -0.00002 -0.00002 1.86595 A66 0.80887 -0.00001 0.00000 -0.00022 -0.00022 0.80865 A67 2.24693 -0.00002 0.00000 -0.00032 -0.00032 2.24661 A68 1.57106 0.00001 0.00000 0.00006 0.00006 1.57112 A69 1.41611 0.00003 0.00000 0.00067 0.00067 1.41679 A70 1.58127 -0.00001 0.00000 -0.00004 -0.00004 1.58123 A71 2.27974 0.00000 0.00000 -0.00010 -0.00010 2.27964 A72 1.32504 0.00003 0.00000 0.00064 0.00064 1.32569 A73 1.87278 0.00000 0.00000 -0.00002 -0.00002 1.87276 A74 2.08184 0.00000 0.00000 -0.00007 -0.00007 2.08177 A75 2.20664 -0.00001 0.00000 -0.00021 -0.00021 2.20643 D1 -2.96784 -0.00002 0.00000 -0.00006 -0.00006 -2.96790 D2 -0.07864 -0.00002 0.00000 0.00045 0.00045 -0.07819 D3 0.62016 0.00002 0.00000 -0.00005 -0.00005 0.62011 D4 -2.77383 0.00002 0.00000 0.00046 0.00046 -2.77336 D5 -1.59306 0.00001 0.00000 0.00014 0.00014 -1.59292 D6 1.29614 0.00001 0.00000 0.00065 0.00065 1.29679 D7 -2.78609 -0.00003 0.00000 -0.00049 -0.00049 -2.78658 D8 1.50459 -0.00002 0.00000 -0.00031 -0.00031 1.50428 D9 -0.58672 -0.00002 0.00000 0.00014 0.00014 -0.58658 D10 0.78671 0.00001 0.00000 -0.00048 -0.00048 0.78623 D11 -1.20580 0.00002 0.00000 -0.00029 -0.00029 -1.20609 D12 2.98608 0.00002 0.00000 0.00015 0.00015 2.98623 D13 -1.02806 -0.00002 0.00000 -0.00044 -0.00044 -1.02849 D14 -3.02057 0.00000 0.00000 -0.00025 -0.00025 -3.02082 D15 1.17131 0.00000 0.00000 0.00020 0.00020 1.17151 D16 -0.92831 -0.00001 0.00000 -0.00045 -0.00045 -0.92876 D17 -2.92082 0.00000 0.00000 -0.00027 -0.00027 -2.92108 D18 1.27106 0.00000 0.00000 0.00018 0.00018 1.27124 D19 0.85234 -0.00002 0.00000 -0.00015 -0.00015 0.85220 D20 -1.09254 -0.00001 0.00000 -0.00007 -0.00007 -1.09261 D21 2.97060 0.00000 0.00000 -0.00042 -0.00042 2.97018 D22 0.08229 0.00000 0.00000 -0.00100 -0.00100 0.08129 D23 -0.62247 -0.00001 0.00000 0.00023 0.00023 -0.62224 D24 2.77241 -0.00001 0.00000 -0.00035 -0.00035 2.77206 D25 1.59503 -0.00001 0.00000 -0.00019 -0.00019 1.59484 D26 -1.29328 -0.00001 0.00000 -0.00077 -0.00077 -1.29405 D27 0.58936 0.00001 0.00000 -0.00013 -0.00013 0.58923 D28 -1.50196 0.00001 0.00000 0.00038 0.00038 -1.50159 D29 2.78830 0.00003 0.00000 0.00062 0.00062 2.78892 D30 -2.98824 -0.00001 0.00000 0.00048 0.00048 -2.98776 D31 1.20363 0.00000 0.00000 0.00099 0.00099 1.20461 D32 -0.78930 0.00002 0.00000 0.00123 0.00123 -0.78807 D33 -1.17237 0.00001 0.00000 0.00010 0.00010 -1.17228 D34 3.01949 0.00001 0.00000 0.00060 0.00060 3.02010 D35 1.02657 0.00003 0.00000 0.00085 0.00085 1.02742 D36 -1.27248 -0.00001 0.00000 0.00008 0.00008 -1.27240 D37 2.91939 0.00000 0.00000 0.00059 0.00059 2.91997 D38 0.92646 0.00002 0.00000 0.00083 0.00083 0.92729 D39 -0.85243 0.00002 0.00000 0.00004 0.00004 -0.85239 D40 1.09270 0.00001 0.00000 -0.00008 -0.00008 1.09263 D41 0.00119 -0.00001 0.00000 -0.00014 -0.00014 0.00104 D42 -2.88937 -0.00001 0.00000 -0.00065 -0.00065 -2.89003 D43 -0.86306 0.00000 0.00000 -0.00027 -0.00027 -0.86333 D44 2.89088 0.00000 0.00000 0.00044 0.00044 2.89132 D45 0.00032 0.00000 0.00000 -0.00007 -0.00007 0.00025 D46 2.02663 0.00000 0.00000 0.00032 0.00032 2.02695 D47 0.86377 0.00000 0.00000 0.00016 0.00016 0.86393 D48 -2.02678 0.00000 0.00000 -0.00036 -0.00036 -2.02714 D49 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00044 D50 -2.68998 -0.00001 0.00000 -0.00003 -0.00003 -2.69001 D51 -1.96217 0.00000 0.00000 0.00002 0.00002 -1.96215 D52 0.00094 0.00000 0.00000 -0.00007 -0.00007 0.00088 D53 2.21504 0.00000 0.00000 -0.00016 -0.00016 2.21488 D54 1.45727 0.00000 0.00000 -0.00007 -0.00007 1.45720 D55 2.18508 0.00000 0.00000 -0.00002 -0.00002 2.18507 D56 -2.13499 0.00000 0.00000 -0.00011 -0.00011 -2.13510 D57 0.07911 0.00000 0.00000 -0.00020 -0.00020 0.07891 D58 2.69053 0.00000 0.00000 -0.00001 -0.00001 2.69052 D59 1.96317 0.00000 0.00000 -0.00014 -0.00014 1.96303 D60 0.00094 0.00000 0.00000 -0.00007 -0.00007 0.00088 D61 -2.21460 0.00001 0.00000 0.00024 0.00024 -2.21436 D62 -1.45767 0.00000 0.00000 0.00009 0.00009 -1.45758 D63 -2.18503 0.00000 0.00000 -0.00004 -0.00004 -2.18507 D64 2.13593 -0.00001 0.00000 0.00004 0.00004 2.13596 D65 -0.07961 0.00001 0.00000 0.00034 0.00034 -0.07927 D66 0.78031 0.00000 0.00000 0.00037 0.00037 0.78068 D67 2.78411 0.00000 0.00000 0.00018 0.00018 2.78429 D68 -1.43056 -0.00001 0.00000 -0.00013 -0.00013 -1.43069 D69 -0.00140 0.00001 0.00000 -0.00004 -0.00004 -0.00144 D70 2.06178 0.00000 0.00000 -0.00045 -0.00045 2.06133 D71 -2.19215 -0.00003 0.00000 -0.00090 -0.00090 -2.19305 D72 2.18966 0.00003 0.00000 0.00062 0.00062 2.19029 D73 -2.03034 0.00003 0.00000 0.00021 0.00021 -2.03012 D74 -0.00108 -0.00001 0.00000 -0.00024 -0.00024 -0.00132 D75 -2.06482 0.00001 0.00000 0.00036 0.00036 -2.06445 D76 -0.00163 0.00001 0.00000 -0.00005 -0.00005 -0.00168 D77 2.02762 -0.00002 0.00000 -0.00050 -0.00050 2.02713 D78 1.78322 0.00002 0.00000 0.00000 0.00000 1.78321 D79 -0.10033 -0.00001 0.00000 -0.00022 -0.00022 -0.10055 D80 -2.37842 -0.00002 0.00000 -0.00019 -0.00019 -2.37861 D81 -0.77693 -0.00001 0.00000 -0.00067 -0.00067 -0.77759 D82 1.43376 0.00000 0.00000 -0.00006 -0.00006 1.43370 D83 -2.78061 -0.00001 0.00000 -0.00052 -0.00052 -2.78113 D84 -1.78470 -0.00004 0.00000 0.00006 0.00006 -1.78464 D85 0.09891 0.00001 0.00000 0.00030 0.00030 0.09921 D86 2.37665 0.00000 0.00000 0.00022 0.00022 2.37688 D87 1.71182 0.00003 0.00000 -0.00031 -0.00031 1.71151 D88 0.12304 -0.00001 0.00000 -0.00071 -0.00071 0.12233 D89 -3.03783 0.00000 0.00000 -0.00078 -0.00078 -3.03861 D90 -1.71181 -0.00002 0.00000 0.00035 0.00035 -1.71146 D91 -0.12235 0.00001 0.00000 0.00067 0.00067 -0.12167 D92 3.03817 0.00001 0.00000 0.00085 0.00085 3.03902 D93 0.36506 -0.00001 0.00000 -0.00023 -0.00023 0.36483 D94 0.24919 -0.00001 0.00000 -0.00020 -0.00020 0.24899 D95 0.75199 -0.00001 0.00000 -0.00029 -0.00029 0.75171 D96 -1.57658 -0.00001 0.00000 -0.00008 -0.00008 -1.57666 D97 2.04708 0.00001 0.00000 0.00041 0.00041 2.04749 D98 1.86603 0.00000 0.00000 0.00030 0.00030 1.86633 D99 1.75016 0.00001 0.00000 0.00032 0.00032 1.75049 D100 2.25296 0.00000 0.00000 0.00024 0.00024 2.25321 D101 -0.07561 0.00000 0.00000 0.00045 0.00045 -0.07516 D102 -2.73513 0.00002 0.00000 0.00094 0.00094 -2.73420 D103 -1.25398 0.00000 0.00000 0.00038 0.00039 -1.25359 D104 -1.36984 0.00000 0.00000 0.00041 0.00041 -1.36943 D105 -0.86704 0.00000 0.00000 0.00033 0.00033 -0.86671 D106 3.08757 0.00000 0.00000 0.00053 0.00053 3.08811 D107 0.42805 0.00001 0.00000 0.00102 0.00102 0.42907 D108 -0.36425 0.00001 0.00000 0.00020 0.00020 -0.36405 D109 -0.24852 0.00001 0.00000 0.00023 0.00023 -0.24828 D110 -0.75041 0.00001 0.00000 0.00026 0.00026 -0.75015 D111 1.57525 0.00001 0.00000 0.00013 0.00013 1.57537 D112 -2.04463 -0.00001 0.00000 -0.00046 -0.00046 -2.04509 D113 -1.86580 0.00000 0.00000 -0.00028 -0.00028 -1.86608 D114 -1.75006 0.00000 0.00000 -0.00025 -0.00025 -1.75031 D115 -2.25196 0.00000 0.00000 -0.00022 -0.00022 -2.25218 D116 0.07370 0.00000 0.00000 -0.00036 -0.00036 0.07334 D117 2.73701 -0.00002 0.00000 -0.00095 -0.00095 2.73606 D118 1.25459 0.00000 0.00000 -0.00048 -0.00048 1.25411 D119 1.37033 0.00000 0.00000 -0.00045 -0.00045 1.36988 D120 0.86844 0.00000 0.00000 -0.00042 -0.00042 0.86802 D121 -3.08909 0.00000 0.00000 -0.00056 -0.00056 -3.08965 D122 -0.42578 -0.00002 0.00000 -0.00115 -0.00115 -0.42693 D123 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D124 0.43774 0.00000 0.00000 -0.00010 -0.00010 0.43764 D125 0.00835 0.00001 0.00000 0.00009 0.00009 0.00843 D126 -1.84794 0.00002 0.00000 0.00023 0.00023 -1.84771 D127 1.81606 0.00004 0.00000 0.00082 0.00082 1.81687 D128 -0.43831 0.00001 0.00000 0.00019 0.00019 -0.43812 D129 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00044 D130 -0.42987 0.00001 0.00000 0.00022 0.00022 -0.42965 D131 -2.28615 0.00002 0.00000 0.00036 0.00036 -2.28579 D132 1.37784 0.00004 0.00000 0.00095 0.00095 1.37879 D133 -0.00856 0.00000 0.00000 0.00008 0.00008 -0.00848 D134 0.42927 -0.00001 0.00000 -0.00008 -0.00008 0.42919 D135 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D136 -1.85640 0.00001 0.00000 0.00024 0.00024 -1.85616 D137 1.80759 0.00003 0.00000 0.00083 0.00083 1.80842 D138 1.84898 -0.00001 0.00000 -0.00022 -0.00022 1.84875 D139 2.28681 -0.00002 0.00000 -0.00038 -0.00038 2.28643 D140 1.85742 -0.00001 0.00000 -0.00020 -0.00020 1.85722 D141 0.00113 0.00000 0.00000 -0.00006 -0.00006 0.00108 D142 -2.61806 0.00002 0.00000 0.00053 0.00053 -2.61753 D143 -1.81890 -0.00004 0.00000 -0.00086 -0.00086 -1.81976 D144 -1.38107 -0.00005 0.00000 -0.00102 -0.00102 -1.38209 D145 -1.81046 -0.00004 0.00000 -0.00083 -0.00083 -1.81129 D146 2.61644 -0.00003 0.00000 -0.00069 -0.00069 2.61575 D147 -0.00275 -0.00001 0.00000 -0.00010 -0.00010 -0.00285 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-6.500093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421375 -1.367905 0.114483 2 6 0 -1.418232 1.366531 0.112579 3 6 0 -2.347377 0.701517 -0.681625 4 6 0 -2.348410 -0.701966 -0.681013 5 1 0 -1.295305 -2.442815 0.008581 6 1 0 -1.292173 2.441488 0.007096 7 1 0 -2.889896 1.239633 -1.455706 8 1 0 -2.891518 -1.239980 -1.454752 9 6 0 -1.035027 -0.779597 1.455417 10 1 0 -0.077418 -1.183652 1.795099 11 1 0 -1.777681 -1.140296 2.179156 12 6 0 -1.034315 0.778825 1.454730 13 1 0 -1.777808 1.140885 2.176858 14 1 0 -0.076705 1.181975 1.795347 15 8 0 2.032023 0.000677 0.395543 16 6 0 1.476704 1.139161 -0.200747 17 6 0 1.477242 -1.138001 -0.201582 18 6 0 0.395970 0.699499 -1.110813 19 8 0 1.869203 2.243344 0.067189 20 6 0 0.397188 -0.698369 -1.111796 21 8 0 1.870382 -2.242019 0.066247 22 1 0 0.101827 1.340329 -1.928990 23 1 0 0.102018 -1.339279 -1.929515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734439 0.000000 3 C 2.402869 1.391515 0.000000 4 C 1.391288 2.402852 1.403483 0.000000 5 H 1.087446 3.812747 3.386748 2.148284 0.000000 6 H 3.813096 1.087451 2.148323 3.386803 4.884304 7 H 3.379541 2.154394 1.087702 2.159435 4.271683 8 H 2.154108 3.379496 2.159449 1.087702 2.477105 9 C 1.514423 2.560455 2.912544 2.509051 2.219769 10 H 2.159778 3.336479 3.852368 3.394195 2.502076 11 H 2.107519 3.268659 3.449768 2.949310 2.576943 12 C 2.560181 1.514648 2.508809 2.912213 3.540964 13 H 3.267180 2.107478 2.947606 3.448060 4.216295 14 H 3.336964 2.159970 3.394435 3.852563 4.220974 15 O 3.725315 3.721544 4.564057 4.565181 4.146264 16 C 3.844947 2.920707 3.878966 4.272225 4.534138 17 C 2.924848 3.841244 4.271064 3.880154 3.071437 18 C 3.013014 2.287564 2.776717 3.111342 3.739998 19 O 4.885823 3.402660 4.551649 5.198358 5.654877 20 C 2.293297 3.009761 3.110847 2.779190 2.676354 21 O 3.406180 4.882495 5.197423 4.552841 3.172572 22 H 3.718933 2.545441 2.821808 3.425212 4.474186 23 H 2.549406 3.715201 3.423684 2.823034 2.631828 6 7 8 9 10 6 H 0.000000 7 H 2.477289 0.000000 8 H 4.271780 2.479613 0.000000 9 C 3.541066 3.999058 3.482469 0.000000 10 H 4.220690 4.934579 4.299286 1.093462 0.000000 11 H 4.216959 4.484786 3.802085 1.097924 1.743639 12 C 2.219590 3.482263 3.998732 1.558422 2.209710 13 H 2.575903 3.800265 4.483019 2.181846 2.905261 14 H 2.502315 4.299618 4.934792 2.209456 2.365626 15 O 4.142309 5.402538 5.404079 3.337507 2.794840 16 C 3.066909 4.544470 5.129737 3.568376 3.434262 17 C 4.530557 5.128144 4.546086 3.030775 2.530965 18 C 2.670968 3.347776 3.832420 3.289530 3.494949 19 O 3.168149 5.096633 6.092152 4.415869 4.303406 20 C 3.736919 3.831324 3.350604 2.940820 2.985094 21 O 5.651591 6.090852 5.098353 3.536929 2.811226 22 H 2.627587 3.030600 3.980327 4.152196 4.502382 23 H 4.470842 3.978295 3.032575 3.614399 3.732180 11 12 13 14 15 11 H 0.000000 12 C 2.181837 0.000000 13 H 2.281183 1.097880 0.000000 14 H 2.904061 1.093420 1.743844 0.000000 15 O 4.358548 3.336138 4.357519 2.793143 0.000000 16 C 4.631510 3.029136 4.030491 2.529685 1.400031 17 C 4.032672 3.567284 4.630945 3.432895 1.400332 18 C 4.351264 2.938369 3.965969 2.983617 2.331122 19 O 5.404553 3.535605 4.355091 2.810622 2.272417 20 C 3.969348 3.289127 4.350714 3.494531 2.330970 21 O 4.357355 4.414821 5.404444 4.301705 2.272499 22 H 5.153922 3.613262 4.520044 3.731975 3.305114 23 H 4.522614 4.150992 5.152404 4.501474 3.305496 16 17 18 19 20 16 C 0.000000 17 C 2.277163 0.000000 18 C 1.479699 2.317813 0.000000 19 O 1.202109 3.414582 2.437532 0.000000 20 C 2.317732 1.479284 1.397869 3.494354 0.000000 21 O 3.414476 1.202142 3.494551 4.485363 2.437404 22 H 2.217562 3.319312 1.080092 2.814922 2.216154 23 H 3.319800 2.217546 2.216596 4.465978 1.080072 21 22 23 21 O 0.000000 22 H 4.465644 0.000000 23 H 2.815158 2.679609 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 1.414455 1.366688 0.100484 2 6 0 1.408652 -1.367744 0.099102 3 6 0 2.332616 -0.703771 -0.701987 4 6 0 2.335012 0.699711 -0.701638 5 1 0 1.288655 2.441700 -0.004691 6 1 0 1.280785 -2.442597 -0.005262 7 1 0 2.868947 -1.242548 -1.479909 8 1 0 2.872976 1.237062 -1.479420 9 6 0 1.037339 0.778990 1.444311 10 1 0 0.082627 1.184032 1.790901 11 1 0 1.785607 1.139096 2.162542 12 6 0 1.035114 -0.779431 1.443913 13 1 0 1.783509 -1.142085 2.160660 14 1 0 0.079626 -1.181592 1.791587 15 8 0 -2.038122 0.001502 0.407002 16 6 0 -1.488274 -1.137624 -0.193120 17 6 0 -1.486614 1.139538 -0.194366 18 6 0 -0.413788 -0.699169 -1.111132 19 8 0 -1.879875 -2.241379 0.077877 20 6 0 -0.413661 0.698700 -1.112362 21 8 0 -1.876719 2.243983 0.076124 22 1 0 -0.126248 -1.340428 -1.931319 23 1 0 -0.123849 1.339180 -1.932332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961727 0.8568803 0.6600845 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0599220968 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679309602 A.U. after 8 cycles Convg = 0.8340D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073060 0.000016977 -0.000043847 2 6 -0.000034308 0.000009804 0.000052205 3 6 0.000022819 -0.000000125 0.000027707 4 6 0.000003046 -0.000001663 0.000027661 5 1 -0.000047610 -0.000015328 0.000057044 6 1 -0.000025176 0.000016307 0.000034849 7 1 0.000015323 -0.000001270 -0.000009612 8 1 0.000009896 0.000003768 -0.000011596 9 6 0.000002832 0.000030394 -0.000059965 10 1 0.000014655 -0.000037792 0.000059354 11 1 0.000003161 -0.000020027 0.000000928 12 6 0.000008795 -0.000049418 -0.000101383 13 1 0.000014851 0.000020035 0.000016138 14 1 0.000009997 0.000060943 0.000093845 15 8 -0.000045161 0.000025425 -0.000017278 16 6 -0.000054984 -0.000033134 0.000032353 17 6 -0.000058578 -0.000012472 0.000013682 18 6 -0.000043765 -0.000032888 -0.000081139 19 8 0.000002005 0.000027348 0.000002112 20 6 -0.000040087 -0.000013356 -0.000011771 21 8 -0.000000300 -0.000011268 0.000005148 22 1 0.000093959 -0.000000821 -0.000049105 23 1 0.000075570 0.000018562 -0.000037332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101383 RMS 0.000038353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044021 RMS 0.000011959 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01138 0.00207 0.00770 0.00946 0.01267 Eigenvalues --- 0.01731 0.01778 0.02283 0.02408 0.02611 Eigenvalues --- 0.02756 0.02866 0.02879 0.02970 0.03156 Eigenvalues --- 0.03355 0.03399 0.03565 0.03605 0.04337 Eigenvalues --- 0.04796 0.04985 0.05159 0.05513 0.06014 Eigenvalues --- 0.06182 0.06496 0.06773 0.07389 0.07577 Eigenvalues --- 0.07926 0.09253 0.09498 0.10593 0.10820 Eigenvalues --- 0.12859 0.13770 0.16316 0.17663 0.17701 Eigenvalues --- 0.20886 0.21229 0.24934 0.26893 0.26911 Eigenvalues --- 0.28104 0.28267 0.29754 0.30400 0.31427 Eigenvalues --- 0.31507 0.32170 0.32282 0.33719 0.33992 Eigenvalues --- 0.33994 0.35114 0.35114 0.40934 0.43219 Eigenvalues --- 0.45861 1.04176 1.04184 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 0.37040 0.35594 0.25897 0.24304 0.21846 R5 R13 R15 D23 D24 1 0.20761 0.14701 0.14117 0.12746 0.12715 RFO step: Lambda0=4.006439979D-09 Lambda=-1.10723444D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051115 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62915 -0.00001 0.00000 0.00034 0.00034 2.62950 R2 2.05498 0.00000 0.00000 0.00003 0.00003 2.05500 R3 2.86184 0.00000 0.00000 0.00014 0.00014 2.86199 R4 4.33370 -0.00002 0.00000 -0.00282 -0.00282 4.33088 R5 4.81768 0.00001 0.00000 -0.00019 -0.00019 4.81749 R6 2.62958 -0.00001 0.00000 0.00001 0.00001 2.62959 R7 2.05498 0.00000 0.00000 -0.00001 -0.00001 2.05498 R8 2.86227 0.00000 0.00000 -0.00016 -0.00016 2.86211 R9 4.32287 0.00001 0.00000 0.00333 0.00333 4.32620 R10 4.81019 0.00004 0.00000 0.00466 0.00466 4.81485 R11 2.65220 -0.00001 0.00000 -0.00002 -0.00002 2.65218 R12 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R13 5.24724 -0.00002 0.00000 0.00136 0.00136 5.24860 R14 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R15 5.25191 -0.00002 0.00000 -0.00096 -0.00096 5.25095 R16 5.05758 0.00001 0.00000 -0.00184 -0.00184 5.05574 R17 5.04740 0.00003 0.00000 0.00288 0.00288 5.05027 R18 2.06634 0.00002 0.00000 0.00004 0.00004 2.06638 R19 2.07478 0.00000 0.00000 -0.00001 -0.00001 2.07476 R20 2.94499 0.00002 0.00000 0.00013 0.00013 2.94512 R21 4.78283 -0.00001 0.00000 0.00046 0.00046 4.78329 R22 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 R23 2.06626 0.00004 0.00000 0.00008 0.00008 2.06634 R24 4.78041 0.00000 0.00000 0.00349 0.00349 4.78390 R25 2.64567 -0.00002 0.00000 0.00004 0.00004 2.64571 R26 2.64624 0.00001 0.00000 -0.00006 -0.00006 2.64618 R27 2.79623 -0.00002 0.00000 -0.00016 -0.00016 2.79606 R28 2.27166 0.00003 0.00000 0.00007 0.00007 2.27172 R29 2.79544 -0.00003 0.00000 0.00018 0.00018 2.79563 R30 2.27172 0.00001 0.00000 0.00000 0.00000 2.27172 R31 2.64159 0.00000 0.00000 0.00030 0.00030 2.64189 R32 2.04108 0.00000 0.00000 0.00009 0.00009 2.04116 R33 2.04104 -0.00001 0.00000 0.00011 0.00011 2.04115 A1 2.08828 0.00000 0.00000 -0.00013 -0.00013 2.08815 A2 2.08324 0.00000 0.00000 -0.00041 -0.00041 2.08283 A3 1.50511 0.00000 0.00000 0.00059 0.00059 1.50570 A4 2.02711 -0.00001 0.00000 -0.00022 -0.00022 2.02689 A5 1.43412 0.00002 0.00000 0.00035 0.00035 1.43447 A6 1.72921 0.00001 0.00000 0.00074 0.00074 1.72995 A7 2.15688 0.00000 0.00000 0.00077 0.00077 2.15765 A8 2.08801 -0.00001 0.00000 0.00014 0.00014 2.08815 A9 2.08238 0.00000 0.00000 0.00002 0.00002 2.08240 A10 1.50681 0.00000 0.00000 -0.00037 -0.00037 1.50644 A11 2.02654 0.00000 0.00000 0.00031 0.00031 2.02684 A12 1.43352 0.00001 0.00000 0.00007 0.00007 1.43358 A13 1.73122 0.00000 0.00000 -0.00027 -0.00027 1.73095 A14 2.15958 0.00000 0.00000 -0.00071 -0.00071 2.15887 A15 2.06934 0.00001 0.00000 0.00014 0.00014 2.06948 A16 2.09762 0.00000 0.00000 -0.00003 -0.00003 2.09759 A17 2.08825 0.00000 0.00000 0.00009 0.00009 2.08834 A18 1.57086 0.00000 0.00000 -0.00058 -0.00058 1.57028 A19 1.96399 -0.00001 0.00000 0.00055 0.00055 1.96454 A20 2.06964 0.00000 0.00000 -0.00005 -0.00005 2.06959 A21 2.09749 0.00000 0.00000 0.00006 0.00006 2.09755 A22 2.08827 0.00000 0.00000 0.00008 0.00008 2.08835 A23 1.56871 0.00000 0.00000 0.00064 0.00064 1.56935 A24 1.96455 0.00000 0.00000 0.00036 0.00036 1.96491 A25 1.93364 0.00001 0.00000 0.00025 0.00025 1.93389 A26 1.85822 -0.00001 0.00000 -0.00033 -0.00033 1.85790 A27 1.96947 0.00000 0.00000 0.00005 0.00005 1.96952 A28 1.84025 -0.00001 0.00000 -0.00023 -0.00023 1.84002 A29 1.94900 0.00001 0.00000 0.00031 0.00031 1.94931 A30 1.90618 0.00000 0.00000 -0.00012 -0.00012 1.90606 A31 1.86106 -0.00003 0.00000 -0.00084 -0.00084 1.86022 A32 1.96957 -0.00001 0.00000 0.00003 0.00003 1.96961 A33 1.85796 0.00000 0.00000 -0.00024 -0.00024 1.85772 A34 1.93367 0.00002 0.00000 0.00034 0.00034 1.93401 A35 1.90623 0.00001 0.00000 -0.00025 -0.00025 1.90599 A36 1.94869 0.00001 0.00000 0.00046 0.00046 1.94915 A37 1.84066 -0.00002 0.00000 -0.00042 -0.00042 1.84024 A38 1.86059 -0.00004 0.00000 -0.00120 -0.00120 1.85939 A39 1.89915 0.00002 0.00000 0.00026 0.00026 1.89940 A40 1.49197 -0.00001 0.00000 0.00058 0.00058 1.49256 A41 1.61264 0.00004 0.00000 0.00041 0.00041 1.61305 A42 1.57988 -0.00002 0.00000 -0.00085 -0.00085 1.57903 A43 1.88602 -0.00001 0.00000 -0.00008 -0.00008 1.88594 A44 2.12058 0.00002 0.00000 0.00005 0.00005 2.12063 A45 2.27639 0.00000 0.00000 0.00002 0.00002 2.27641 A46 1.49234 -0.00001 0.00000 0.00022 0.00022 1.49256 A47 1.61311 0.00003 0.00000 0.00020 0.00020 1.61331 A48 1.57935 -0.00002 0.00000 -0.00056 -0.00056 1.57879 A49 1.88596 -0.00002 0.00000 -0.00009 -0.00009 1.88587 A50 2.12024 0.00001 0.00000 0.00015 0.00015 2.12039 A51 2.27679 0.00000 0.00000 -0.00006 -0.00006 2.27673 A52 1.73521 -0.00002 0.00000 -0.00042 -0.00042 1.73480 A53 1.86780 0.00000 0.00000 -0.00042 -0.00042 1.86739 A54 0.80985 0.00000 0.00000 -0.00030 -0.00030 0.80955 A55 2.24762 -0.00002 0.00000 -0.00054 -0.00054 2.24708 A56 1.57249 0.00000 0.00000 -0.00030 -0.00030 1.57220 A57 1.41780 0.00002 0.00000 0.00096 0.00096 1.41876 A58 1.58122 -0.00002 0.00000 -0.00023 -0.00023 1.58098 A59 2.28239 0.00000 0.00000 -0.00066 -0.00066 2.28173 A60 1.32634 0.00001 0.00000 0.00086 0.00086 1.32720 A61 1.87227 0.00001 0.00000 0.00012 0.00012 1.87239 A62 2.08117 -0.00001 0.00000 -0.00034 -0.00033 2.08084 A63 2.20559 0.00001 0.00000 0.00011 0.00011 2.20571 A64 1.73472 -0.00002 0.00000 -0.00014 -0.00014 1.73458 A65 1.86595 0.00000 0.00000 0.00039 0.00039 1.86634 A66 0.80865 0.00000 0.00000 0.00026 0.00026 0.80891 A67 2.24661 -0.00002 0.00000 -0.00001 -0.00001 2.24661 A68 1.57112 0.00000 0.00000 0.00024 0.00024 1.57136 A69 1.41679 0.00002 0.00000 0.00113 0.00113 1.41792 A70 1.58123 -0.00001 0.00000 -0.00017 -0.00017 1.58106 A71 2.27964 0.00000 0.00000 0.00053 0.00053 2.28017 A72 1.32569 0.00002 0.00000 0.00109 0.00109 1.32678 A73 1.87276 0.00001 0.00000 -0.00010 -0.00010 1.87266 A74 2.08177 -0.00001 0.00000 -0.00026 -0.00026 2.08151 A75 2.20643 0.00000 0.00000 -0.00050 -0.00050 2.20593 D1 -2.96790 -0.00002 0.00000 -0.00117 -0.00117 -2.96907 D2 -0.07819 -0.00002 0.00000 -0.00076 -0.00076 -0.07895 D3 0.62011 0.00000 0.00000 0.00078 0.00078 0.62089 D4 -2.77336 0.00000 0.00000 0.00120 0.00120 -2.77217 D5 -1.59292 0.00000 0.00000 -0.00039 -0.00039 -1.59331 D6 1.29679 0.00000 0.00000 0.00003 0.00003 1.29682 D7 -2.78658 -0.00002 0.00000 -0.00129 -0.00129 -2.78787 D8 1.50428 0.00000 0.00000 -0.00097 -0.00097 1.50331 D9 -0.58658 0.00000 0.00000 -0.00064 -0.00064 -0.58721 D10 0.78623 0.00001 0.00000 0.00057 0.00057 0.78680 D11 -1.20609 0.00002 0.00000 0.00089 0.00089 -1.20520 D12 2.98623 0.00002 0.00000 0.00122 0.00122 2.98746 D13 -1.02849 -0.00001 0.00000 -0.00025 -0.00025 -1.02875 D14 -3.02082 0.00000 0.00000 0.00007 0.00007 -3.02075 D15 1.17151 0.00000 0.00000 0.00040 0.00040 1.17191 D16 -0.92876 -0.00001 0.00000 -0.00019 -0.00019 -0.92896 D17 -2.92108 0.00000 0.00000 0.00013 0.00013 -2.92096 D18 1.27124 0.00000 0.00000 0.00046 0.00046 1.27170 D19 0.85220 0.00000 0.00000 0.00002 0.00002 0.85222 D20 -1.09261 0.00000 0.00000 0.00007 0.00007 -1.09254 D21 2.97018 0.00001 0.00000 -0.00080 -0.00080 2.96938 D22 0.08129 0.00001 0.00000 -0.00166 -0.00166 0.07963 D23 -0.62224 0.00000 0.00000 0.00044 0.00044 -0.62180 D24 2.77206 0.00000 0.00000 -0.00041 -0.00041 2.77164 D25 1.59484 0.00000 0.00000 -0.00064 -0.00063 1.59420 D26 -1.29405 0.00000 0.00000 -0.00149 -0.00149 -1.29554 D27 0.58923 -0.00001 0.00000 -0.00033 -0.00033 0.58889 D28 -1.50159 -0.00001 0.00000 0.00011 0.00011 -1.50148 D29 2.78892 0.00001 0.00000 0.00057 0.00057 2.78949 D30 -2.98776 -0.00001 0.00000 0.00083 0.00083 -2.98693 D31 1.20461 -0.00001 0.00000 0.00127 0.00127 1.20588 D32 -0.78807 0.00001 0.00000 0.00173 0.00173 -0.78634 D33 -1.17228 0.00000 0.00000 0.00066 0.00066 -1.17162 D34 3.02010 0.00000 0.00000 0.00110 0.00110 3.02119 D35 1.02742 0.00002 0.00000 0.00156 0.00156 1.02898 D36 -1.27240 0.00000 0.00000 0.00073 0.00073 -1.27167 D37 2.91997 0.00000 0.00000 0.00117 0.00117 2.92114 D38 0.92729 0.00002 0.00000 0.00163 0.00163 0.92893 D39 -0.85239 0.00000 0.00000 -0.00007 -0.00007 -0.85246 D40 1.09263 0.00000 0.00000 -0.00023 -0.00023 1.09240 D41 0.00104 -0.00001 0.00000 -0.00073 -0.00073 0.00031 D42 -2.89003 0.00000 0.00000 -0.00115 -0.00115 -2.89117 D43 -0.86333 -0.00001 0.00000 -0.00030 -0.00030 -0.86362 D44 2.89132 0.00000 0.00000 0.00010 0.00010 2.89143 D45 0.00025 0.00000 0.00000 -0.00031 -0.00031 -0.00006 D46 2.02695 -0.00001 0.00000 0.00054 0.00054 2.02749 D47 0.86393 0.00000 0.00000 -0.00020 -0.00020 0.86373 D48 -2.02714 0.00000 0.00000 -0.00061 -0.00061 -2.02775 D49 -0.00044 0.00000 0.00000 0.00024 0.00024 -0.00021 D50 -2.69001 0.00000 0.00000 -0.00013 -0.00013 -2.69014 D51 -1.96215 0.00000 0.00000 -0.00019 -0.00019 -1.96234 D52 0.00088 0.00000 0.00000 -0.00047 -0.00047 0.00041 D53 2.21488 0.00000 0.00000 -0.00041 -0.00041 2.21447 D54 1.45720 0.00000 0.00000 -0.00009 -0.00009 1.45711 D55 2.18507 0.00000 0.00000 -0.00015 -0.00015 2.18492 D56 -2.13510 0.00000 0.00000 -0.00043 -0.00042 -2.13552 D57 0.07891 0.00000 0.00000 -0.00036 -0.00036 0.07855 D58 2.69052 0.00000 0.00000 -0.00023 -0.00023 2.69030 D59 1.96303 0.00000 0.00000 -0.00039 -0.00039 1.96263 D60 0.00088 0.00000 0.00000 -0.00047 -0.00047 0.00041 D61 -2.21436 0.00000 0.00000 0.00022 0.00022 -2.21414 D62 -1.45758 0.00000 0.00000 0.00027 0.00027 -1.45731 D63 -2.18507 0.00000 0.00000 0.00010 0.00010 -2.18497 D64 2.13596 0.00000 0.00000 0.00002 0.00002 2.13599 D65 -0.07927 0.00000 0.00000 0.00071 0.00071 -0.07856 D66 0.78068 0.00000 0.00000 -0.00066 -0.00066 0.78002 D67 2.78429 -0.00001 0.00000 -0.00104 -0.00104 2.78325 D68 -1.43069 -0.00001 0.00000 -0.00116 -0.00116 -1.43186 D69 -0.00144 0.00000 0.00000 0.00045 0.00045 -0.00099 D70 2.06133 0.00000 0.00000 0.00001 0.00001 2.06135 D71 -2.19305 -0.00002 0.00000 -0.00039 -0.00039 -2.19344 D72 2.19029 0.00002 0.00000 0.00108 0.00108 2.19137 D73 -2.03012 0.00002 0.00000 0.00064 0.00064 -2.02948 D74 -0.00132 0.00000 0.00000 0.00024 0.00024 -0.00108 D75 -2.06445 0.00001 0.00000 0.00091 0.00091 -2.06355 D76 -0.00168 0.00001 0.00000 0.00047 0.00047 -0.00121 D77 2.02713 -0.00001 0.00000 0.00006 0.00006 2.02719 D78 1.78321 -0.00002 0.00000 0.00013 0.00013 1.78334 D79 -0.10055 0.00000 0.00000 0.00023 0.00023 -0.10031 D80 -2.37861 0.00000 0.00000 0.00032 0.00032 -2.37829 D81 -0.77759 -0.00001 0.00000 -0.00147 -0.00147 -0.77907 D82 1.43370 0.00000 0.00000 -0.00081 -0.00081 1.43288 D83 -2.78113 0.00000 0.00000 -0.00112 -0.00112 -2.78226 D84 -1.78464 0.00001 0.00000 0.00091 0.00091 -1.78373 D85 0.09921 0.00000 0.00000 0.00081 0.00081 0.10002 D86 2.37688 0.00000 0.00000 0.00080 0.00080 2.37768 D87 1.71151 0.00003 0.00000 -0.00030 -0.00030 1.71121 D88 0.12233 -0.00001 0.00000 -0.00093 -0.00093 0.12140 D89 -3.03861 0.00000 0.00000 -0.00095 -0.00095 -3.03956 D90 -1.71146 -0.00002 0.00000 0.00033 0.00033 -1.71113 D91 -0.12167 0.00001 0.00000 0.00062 0.00062 -0.12105 D92 3.03902 0.00000 0.00000 0.00087 0.00087 3.03989 D93 0.36483 0.00000 0.00000 -0.00042 -0.00042 0.36441 D94 0.24899 0.00000 0.00000 -0.00043 -0.00043 0.24856 D95 0.75171 0.00000 0.00000 -0.00063 -0.00063 0.75108 D96 -1.57666 0.00000 0.00000 0.00016 0.00016 -1.57650 D97 2.04749 0.00000 0.00000 0.00028 0.00028 2.04777 D98 1.86633 0.00000 0.00000 0.00032 0.00032 1.86665 D99 1.75049 0.00000 0.00000 0.00032 0.00032 1.75080 D100 2.25321 0.00000 0.00000 0.00012 0.00012 2.25332 D101 -0.07516 0.00001 0.00000 0.00090 0.00090 -0.07426 D102 -2.73420 0.00001 0.00000 0.00103 0.00103 -2.73317 D103 -1.25359 -0.00001 0.00000 0.00034 0.00034 -1.25325 D104 -1.36943 0.00000 0.00000 0.00034 0.00034 -1.36910 D105 -0.86671 -0.00001 0.00000 0.00014 0.00014 -0.86658 D106 3.08811 0.00000 0.00000 0.00092 0.00092 3.08903 D107 0.42907 0.00000 0.00000 0.00105 0.00105 0.43012 D108 -0.36405 0.00000 0.00000 -0.00011 -0.00011 -0.36416 D109 -0.24828 0.00000 0.00000 -0.00001 -0.00001 -0.24829 D110 -0.75015 0.00000 0.00000 -0.00025 -0.00025 -0.75039 D111 1.57537 -0.00001 0.00000 0.00023 0.00023 1.57560 D112 -2.04509 -0.00001 0.00000 -0.00145 -0.00145 -2.04654 D113 -1.86608 0.00000 0.00000 -0.00041 -0.00041 -1.86649 D114 -1.75031 0.00000 0.00000 -0.00030 -0.00030 -1.75062 D115 -2.25218 0.00000 0.00000 -0.00054 -0.00054 -2.25272 D116 0.07334 0.00000 0.00000 -0.00007 -0.00007 0.07328 D117 2.73606 -0.00001 0.00000 -0.00174 -0.00174 2.73432 D118 1.25411 0.00000 0.00000 -0.00068 -0.00068 1.25343 D119 1.36988 0.00001 0.00000 -0.00058 -0.00058 1.36930 D120 0.86802 0.00001 0.00000 -0.00082 -0.00082 0.86720 D121 -3.08965 0.00000 0.00000 -0.00034 -0.00034 -3.08999 D122 -0.42693 0.00000 0.00000 -0.00202 -0.00202 -0.42895 D123 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D124 0.43764 0.00000 0.00000 0.00015 0.00015 0.43779 D125 0.00843 0.00000 0.00000 0.00006 0.00006 0.00849 D126 -1.84771 0.00002 0.00000 0.00009 0.00009 -1.84762 D127 1.81687 0.00002 0.00000 0.00182 0.00182 1.81869 D128 -0.43812 0.00000 0.00000 0.00014 0.00014 -0.43798 D129 -0.00044 0.00000 0.00000 0.00024 0.00024 -0.00021 D130 -0.42965 0.00000 0.00000 0.00014 0.00014 -0.42950 D131 -2.28579 0.00002 0.00000 0.00017 0.00017 -2.28562 D132 1.37879 0.00002 0.00000 0.00190 0.00190 1.38070 D133 -0.00848 0.00000 0.00000 0.00006 0.00006 -0.00842 D134 0.42919 0.00000 0.00000 0.00016 0.00016 0.42935 D135 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D136 -1.85616 0.00002 0.00000 0.00010 0.00010 -1.85606 D137 1.80842 0.00002 0.00000 0.00183 0.00183 1.81026 D138 1.84875 -0.00002 0.00000 -0.00054 -0.00054 1.84821 D139 2.28643 -0.00002 0.00000 -0.00043 -0.00043 2.28599 D140 1.85722 -0.00002 0.00000 -0.00053 -0.00053 1.85669 D141 0.00108 0.00000 0.00000 -0.00050 -0.00050 0.00058 D142 -2.61753 0.00000 0.00000 0.00123 0.00123 -2.61629 D143 -1.81976 -0.00002 0.00000 -0.00083 -0.00083 -1.82059 D144 -1.38209 -0.00002 0.00000 -0.00073 -0.00073 -1.38281 D145 -1.81129 -0.00002 0.00000 -0.00082 -0.00082 -1.81211 D146 2.61575 -0.00001 0.00000 -0.00079 -0.00079 2.61496 D147 -0.00285 0.00000 0.00000 0.00094 0.00094 -0.00191 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002322 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-5.517071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420239 -1.367585 0.113972 2 6 0 -1.418924 1.367043 0.113199 3 6 0 -2.347563 0.701691 -0.681323 4 6 0 -2.348064 -0.701781 -0.681035 5 1 0 -1.294653 -2.442603 0.008460 6 1 0 -1.292721 2.441956 0.007483 7 1 0 -2.890720 1.239861 -1.454913 8 1 0 -2.891647 -1.239890 -1.454369 9 6 0 -1.034602 -0.779400 1.455250 10 1 0 -0.077233 -1.183437 1.795697 11 1 0 -1.777690 -1.140532 2.178318 12 6 0 -1.034607 0.779090 1.455035 13 1 0 -1.778583 1.140342 2.177112 14 1 0 -0.077566 1.183056 1.796422 15 8 0 2.032298 0.000332 0.394855 16 6 0 1.476841 1.138893 -0.201205 17 6 0 1.477093 -1.138468 -0.201566 18 6 0 0.396370 0.699198 -1.111428 19 8 0 1.869074 2.243132 0.067048 20 6 0 0.397007 -0.698828 -1.111897 21 8 0 1.869630 -2.242549 0.066876 22 1 0 0.103056 1.339976 -1.930004 23 1 0 0.102760 -1.339513 -1.930202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734628 0.000000 3 C 2.402983 1.391520 0.000000 4 C 1.391470 2.402944 1.403472 0.000000 5 H 1.087460 3.813111 3.386888 2.148381 0.000000 6 H 3.813162 1.087448 2.148411 3.386870 4.884560 7 H 3.379717 2.154376 1.087698 2.159476 4.271936 8 H 2.154307 3.379687 2.159483 1.087699 2.477252 9 C 1.514498 2.560472 2.912463 2.508968 2.219701 10 H 2.160041 3.337046 3.852757 3.394535 2.502364 11 H 2.107332 3.268235 3.449070 2.948513 2.576237 12 C 2.560347 1.514566 2.508758 2.912206 3.541117 13 H 3.267209 2.107246 2.947338 3.447714 4.216009 14 H 3.337541 2.160169 3.394675 3.852995 4.221790 15 O 3.724258 3.722655 4.564345 4.564874 4.145580 16 C 3.843805 2.921704 3.879139 4.271793 4.533458 17 C 2.923455 3.842339 4.271340 3.879744 3.070415 18 C 3.012186 2.289328 2.777439 3.111254 3.739602 19 O 4.884573 3.403027 4.551497 5.197730 5.654088 20 C 2.291805 3.011028 3.111192 2.778681 2.675381 21 O 3.404558 4.883225 5.197410 4.552173 3.171138 22 H 3.718757 2.547908 2.823499 3.425885 4.474275 23 H 2.549306 3.717050 3.424953 2.823768 2.632106 6 7 8 9 10 6 H 0.000000 7 H 2.477344 0.000000 8 H 4.271952 2.479752 0.000000 9 C 3.541156 3.998954 3.482319 0.000000 10 H 4.221208 4.935033 4.299656 1.093483 0.000000 11 H 4.216864 4.483913 3.800945 1.097918 1.743500 12 C 2.219719 3.482135 3.998689 1.558490 2.210006 13 H 2.576345 3.799784 4.482418 2.181743 2.905170 14 H 2.502345 4.299795 4.935318 2.209875 2.366493 15 O 4.143348 5.403163 5.403981 3.337408 2.795315 16 C 3.067898 4.545059 5.129591 3.568057 3.434528 17 C 4.531557 5.128851 4.545952 3.030277 2.531208 18 C 2.672489 3.348919 3.832587 3.289646 3.495711 19 O 3.168600 5.096916 6.091848 4.415216 4.303221 20 C 3.738010 3.832143 3.350414 2.940449 2.985608 21 O 5.652307 6.091301 5.097967 3.535951 2.810839 22 H 2.629907 3.032890 3.981229 4.152826 4.503440 23 H 4.472304 3.979949 3.033614 3.615053 3.733509 11 12 13 14 15 11 H 0.000000 12 C 2.181802 0.000000 13 H 2.280874 1.097907 0.000000 14 H 2.904364 1.093463 1.743619 0.000000 15 O 4.358706 3.337117 4.358770 2.795488 0.000000 16 C 4.631401 3.029844 4.031647 2.531531 1.400051 17 C 4.032054 3.567911 4.631469 3.434879 1.400298 18 C 4.351273 2.939526 3.967308 2.985688 2.331000 19 O 5.404214 3.535716 4.355906 2.811388 2.272499 20 C 3.968617 3.289818 4.351244 3.496431 2.330945 21 O 4.356095 4.414961 5.404304 4.303217 2.272564 22 H 5.154458 3.614880 4.522038 3.734100 3.304783 23 H 4.522789 4.152338 5.153559 4.503732 3.305176 16 17 18 19 20 16 C 0.000000 17 C 2.277361 0.000000 18 C 1.479613 2.317936 0.000000 19 O 1.202144 3.414824 2.437497 0.000000 20 C 2.317891 1.479382 1.398027 3.494570 0.000000 21 O 3.414718 1.202141 3.494678 4.485681 2.437458 22 H 2.217310 3.319362 1.080137 2.814734 2.216401 23 H 3.319642 2.217519 2.216515 4.465895 1.080130 21 22 23 21 O 0.000000 22 H 4.465737 0.000000 23 H 2.815249 2.679490 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 1.412515 1.367136 0.099915 2 6 0 1.410186 -1.367491 0.099483 3 6 0 2.333132 -0.702577 -0.702009 4 6 0 2.334153 0.700895 -0.701894 5 1 0 1.286544 2.442188 -0.004790 6 1 0 1.282803 -2.442370 -0.005161 7 1 0 2.870317 -1.241039 -1.479555 8 1 0 2.872163 1.238712 -1.479318 9 6 0 1.036654 0.779252 1.444097 10 1 0 0.081995 1.183684 1.791611 11 1 0 1.785236 1.140196 2.161571 12 6 0 1.036083 -0.779238 1.444070 13 1 0 1.785279 -1.140679 2.160635 14 1 0 0.081461 -1.182809 1.792620 15 8 0 -2.038340 0.000529 0.406651 16 6 0 -1.487754 -1.138307 -0.193389 17 6 0 -1.487169 1.139053 -0.194024 18 6 0 -0.413926 -0.699120 -1.111682 19 8 0 -1.878387 -2.242370 0.077909 20 6 0 -0.414050 0.698907 -1.112315 21 8 0 -1.877290 2.243311 0.077199 22 1 0 -0.126948 -1.340103 -1.932340 23 1 0 -0.125666 1.339386 -1.932865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959998 0.8569264 0.6600939 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0374752458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679310198 A.U. after 8 cycles Convg = 0.8091D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023416 0.000061242 -0.000069450 2 6 0.000052673 -0.000051692 -0.000054292 3 6 0.000011831 -0.000015766 0.000043567 4 6 0.000021804 -0.000000518 0.000080128 5 1 -0.000022739 -0.000002143 0.000036457 6 1 -0.000041717 0.000013829 0.000051254 7 1 0.000028130 -0.000006847 -0.000025015 8 1 0.000028734 0.000006831 -0.000024102 9 6 -0.000007637 0.000028603 -0.000050038 10 1 0.000027170 -0.000007542 0.000023294 11 1 -0.000000120 -0.000010118 0.000006796 12 6 -0.000015877 -0.000041210 -0.000039376 13 1 0.000011992 0.000017591 0.000014146 14 1 0.000030482 0.000019862 0.000028920 15 8 -0.000011936 -0.000016746 0.000066247 16 6 -0.000092452 -0.000035557 0.000005114 17 6 -0.000069194 0.000046955 0.000019253 18 6 -0.000000109 -0.000069891 -0.000056877 19 8 0.000016323 -0.000020452 0.000000915 20 6 -0.000074567 0.000074250 -0.000045919 21 8 0.000016172 0.000014843 -0.000005550 22 1 0.000018595 -0.000021438 -0.000007722 23 1 0.000049026 0.000015914 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092452 RMS 0.000037153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101329 RMS 0.000013035 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01138 0.00209 0.00771 0.00963 0.01273 Eigenvalues --- 0.01724 0.01772 0.02283 0.02402 0.02608 Eigenvalues --- 0.02729 0.02852 0.02884 0.02968 0.03153 Eigenvalues --- 0.03321 0.03398 0.03559 0.03604 0.04340 Eigenvalues --- 0.04792 0.04985 0.05160 0.05487 0.06012 Eigenvalues --- 0.06158 0.06496 0.06702 0.07381 0.07569 Eigenvalues --- 0.07796 0.09254 0.09494 0.10593 0.10820 Eigenvalues --- 0.12857 0.13772 0.16314 0.17663 0.17702 Eigenvalues --- 0.20887 0.21215 0.24937 0.26895 0.26911 Eigenvalues --- 0.28100 0.28268 0.29754 0.30410 0.31427 Eigenvalues --- 0.31504 0.32173 0.32272 0.33719 0.33991 Eigenvalues --- 0.33994 0.35114 0.35114 0.40935 0.43220 Eigenvalues --- 0.45859 1.04175 1.04184 Eigenvectors required to have negative eigenvalues: R4 R9 R17 R16 R5 1 -0.36181 -0.35951 -0.24949 -0.24906 -0.20673 R10 R15 R13 D24 D4 1 -0.20554 -0.14263 -0.14083 -0.12819 0.12812 RFO step: Lambda0=2.380992795D-09 Lambda=-3.65674760D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018889 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62950 -0.00005 0.00000 -0.00011 -0.00011 2.62939 R2 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R3 2.86199 -0.00001 0.00000 0.00000 0.00000 2.86199 R4 4.33088 -0.00001 0.00000 -0.00112 -0.00112 4.32976 R5 4.81749 0.00000 0.00000 -0.00037 -0.00037 4.81712 R6 2.62959 -0.00002 0.00000 -0.00013 -0.00013 2.62947 R7 2.05498 0.00000 0.00000 0.00001 0.00001 2.05499 R8 2.86211 0.00000 0.00000 -0.00006 -0.00006 2.86205 R9 4.32620 -0.00001 0.00000 0.00118 0.00118 4.32738 R10 4.81485 0.00000 0.00000 0.00125 0.00125 4.81610 R11 2.65218 -0.00004 0.00000 -0.00006 -0.00006 2.65212 R12 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R13 5.24860 -0.00003 0.00000 0.00021 0.00021 5.24881 R14 2.05545 0.00000 0.00000 -0.00001 -0.00001 2.05545 R15 5.25095 -0.00004 0.00000 -0.00074 -0.00074 5.25021 R16 5.05574 0.00000 0.00000 -0.00065 -0.00065 5.05508 R17 5.05027 0.00001 0.00000 0.00160 0.00160 5.05188 R18 2.06638 0.00001 0.00000 0.00003 0.00003 2.06641 R19 2.07476 0.00001 0.00000 0.00001 0.00001 2.07478 R20 2.94512 -0.00004 0.00000 -0.00014 -0.00014 2.94498 R21 4.78329 -0.00003 0.00000 -0.00082 -0.00082 4.78247 R22 2.07474 0.00001 0.00000 0.00003 0.00003 2.07477 R23 2.06634 0.00002 0.00000 0.00004 0.00004 2.06638 R24 4.78390 -0.00002 0.00000 0.00019 0.00019 4.78409 R25 2.64571 -0.00001 0.00000 0.00001 0.00001 2.64572 R26 2.64618 -0.00003 0.00000 -0.00013 -0.00013 2.64606 R27 2.79606 -0.00002 0.00000 -0.00010 -0.00010 2.79597 R28 2.27172 -0.00001 0.00000 -0.00001 -0.00001 2.27171 R29 2.79563 -0.00001 0.00000 0.00006 0.00006 2.79569 R30 2.27172 -0.00001 0.00000 -0.00002 -0.00002 2.27169 R31 2.64189 -0.00010 0.00000 -0.00027 -0.00027 2.64162 R32 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R33 2.04115 -0.00002 0.00000 -0.00005 -0.00005 2.04110 A1 2.08815 0.00000 0.00000 -0.00006 -0.00006 2.08809 A2 2.08283 0.00001 0.00000 0.00000 0.00000 2.08283 A3 1.50570 0.00000 0.00000 0.00014 0.00014 1.50584 A4 2.02689 -0.00001 0.00000 -0.00018 -0.00018 2.02672 A5 1.43447 0.00001 0.00000 0.00018 0.00018 1.43464 A6 1.72995 0.00000 0.00000 0.00020 0.00020 1.73015 A7 2.15765 0.00000 0.00000 0.00021 0.00021 2.15786 A8 2.08815 0.00000 0.00000 -0.00001 -0.00001 2.08814 A9 2.08240 0.00001 0.00000 0.00014 0.00014 2.08255 A10 1.50644 0.00000 0.00000 -0.00028 -0.00028 1.50617 A11 2.02684 -0.00001 0.00000 -0.00004 -0.00004 2.02680 A12 1.43358 0.00002 0.00000 0.00036 0.00036 1.43394 A13 1.73095 0.00001 0.00000 -0.00016 -0.00016 1.73079 A14 2.15887 0.00000 0.00000 -0.00029 -0.00029 2.15858 A15 2.06948 0.00000 0.00000 0.00001 0.00001 2.06949 A16 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09758 A17 2.08834 0.00000 0.00000 -0.00002 -0.00002 2.08832 A18 1.57028 -0.00001 0.00000 -0.00023 -0.00023 1.57005 A19 1.96454 -0.00001 0.00000 -0.00017 -0.00017 1.96437 A20 2.06959 0.00000 0.00000 -0.00003 -0.00003 2.06956 A21 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A22 2.08835 0.00000 0.00000 -0.00004 -0.00004 2.08831 A23 1.56935 -0.00001 0.00000 0.00019 0.00019 1.56954 A24 1.96491 -0.00001 0.00000 -0.00027 -0.00027 1.96464 A25 1.93389 0.00001 0.00000 0.00007 0.00007 1.93396 A26 1.85790 0.00000 0.00000 -0.00004 -0.00004 1.85786 A27 1.96952 0.00000 0.00000 0.00001 0.00001 1.96954 A28 1.84002 -0.00001 0.00000 -0.00006 -0.00006 1.83996 A29 1.94931 0.00000 0.00000 0.00003 0.00003 1.94934 A30 1.90606 0.00000 0.00000 -0.00002 -0.00002 1.90603 A31 1.86022 -0.00002 0.00000 -0.00013 -0.00013 1.86008 A32 1.96961 -0.00001 0.00000 -0.00003 -0.00003 1.96957 A33 1.85772 0.00000 0.00000 0.00003 0.00003 1.85775 A34 1.93401 0.00001 0.00000 0.00000 0.00000 1.93401 A35 1.90599 0.00001 0.00000 0.00000 0.00000 1.90598 A36 1.94915 0.00001 0.00000 0.00014 0.00014 1.94929 A37 1.84024 -0.00001 0.00000 -0.00016 -0.00016 1.84009 A38 1.85939 -0.00003 0.00000 -0.00018 -0.00018 1.85921 A39 1.89940 -0.00004 0.00000 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1.58098 -0.00001 0.00000 -0.00012 -0.00012 1.58086 A59 2.28173 0.00000 0.00000 -0.00033 -0.00033 2.28139 A60 1.32720 0.00001 0.00000 0.00019 0.00019 1.32739 A61 1.87239 0.00000 0.00000 0.00002 0.00002 1.87241 A62 2.08084 0.00001 0.00000 0.00011 0.00011 2.08095 A63 2.20571 -0.00001 0.00000 0.00003 0.00003 2.20574 A64 1.73458 -0.00001 0.00000 -0.00015 -0.00015 1.73443 A65 1.86634 0.00000 0.00000 0.00019 0.00019 1.86653 A66 0.80891 -0.00001 0.00000 0.00008 0.00008 0.80900 A67 2.24661 -0.00002 0.00000 -0.00010 -0.00010 2.24650 A68 1.57136 0.00001 0.00000 0.00016 0.00016 1.57152 A69 1.41792 0.00001 0.00000 0.00032 0.00032 1.41825 A70 1.58106 -0.00001 0.00000 -0.00015 -0.00015 1.58090 A71 2.28017 0.00000 0.00000 0.00023 0.00023 2.28040 A72 1.32678 0.00001 0.00000 0.00031 0.00031 1.32709 A73 1.87266 0.00000 0.00000 -0.00007 -0.00007 1.87259 A74 2.08151 0.00000 0.00000 -0.00007 -0.00007 2.08144 A75 2.20593 0.00000 0.00000 -0.00009 -0.00009 2.20584 D1 -2.96907 -0.00001 0.00000 -0.00048 -0.00048 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0.00000 -0.00001 -0.00001 -1.09255 D21 2.96938 0.00001 0.00000 0.00010 0.00010 2.96948 D22 0.07963 0.00002 0.00000 0.00017 0.00017 0.07980 D23 -0.62180 -0.00001 0.00000 0.00033 0.00033 -0.62147 D24 2.77164 0.00000 0.00000 0.00039 0.00039 2.77203 D25 1.59420 0.00000 0.00000 -0.00015 -0.00015 1.59405 D26 -1.29554 0.00000 0.00000 -0.00009 -0.00009 -1.29563 D27 0.58889 0.00000 0.00000 -0.00025 -0.00025 0.58864 D28 -1.50148 0.00000 0.00000 -0.00025 -0.00025 -1.50173 D29 2.78949 0.00001 0.00000 -0.00009 -0.00009 2.78940 D30 -2.98693 -0.00001 0.00000 -0.00003 -0.00003 -2.98697 D31 1.20588 -0.00002 0.00000 -0.00003 -0.00003 1.20585 D32 -0.78634 -0.00001 0.00000 0.00013 0.00013 -0.78621 D33 -1.17162 0.00000 0.00000 0.00021 0.00021 -1.17141 D34 3.02119 0.00000 0.00000 0.00021 0.00021 3.02140 D35 1.02898 0.00001 0.00000 0.00037 0.00037 1.02935 D36 -1.27167 0.00000 0.00000 0.00024 0.00024 -1.27143 D37 2.92114 0.00000 0.00000 0.00024 0.00024 2.92139 D38 0.92893 0.00000 0.00000 0.00041 0.00040 0.92933 D39 -0.85246 0.00001 0.00000 0.00013 0.00013 -0.85234 D40 1.09240 0.00001 0.00000 0.00000 0.00000 1.09239 D41 0.00031 0.00000 0.00000 -0.00030 -0.00030 0.00002 D42 -2.89117 0.00001 0.00000 -0.00001 -0.00001 -2.89118 D43 -0.86362 0.00000 0.00000 -0.00022 -0.00022 -0.86384 D44 2.89143 -0.00001 0.00000 -0.00036 -0.00036 2.89107 D45 -0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00013 D46 2.02749 -0.00001 0.00000 -0.00028 -0.00028 2.02721 D47 0.86373 0.00000 0.00000 -0.00001 -0.00001 0.86372 D48 -2.02775 0.00001 0.00000 0.00028 0.00028 -2.02747 D49 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00013 D50 -2.69014 0.00000 0.00000 0.00007 0.00007 -2.69007 D51 -1.96234 0.00000 0.00000 0.00004 0.00004 -1.96230 D52 0.00041 0.00000 0.00000 -0.00014 -0.00014 0.00027 D53 2.21447 -0.00001 0.00000 -0.00010 -0.00010 2.21438 D54 1.45711 0.00001 0.00000 0.00025 0.00025 1.45736 D55 2.18492 0.00000 0.00000 0.00022 0.00022 2.18514 D56 -2.13552 0.00001 0.00000 0.00004 0.00004 -2.13548 D57 0.07855 0.00000 0.00000 0.00008 0.00008 0.07863 D58 2.69030 0.00000 0.00000 -0.00010 -0.00010 2.69019 D59 1.96263 0.00000 0.00000 -0.00013 -0.00013 1.96251 D60 0.00041 0.00000 0.00000 -0.00014 -0.00014 0.00027 D61 -2.21414 0.00001 0.00000 0.00002 0.00002 -2.21412 D62 -1.45731 0.00000 0.00000 -0.00012 -0.00012 -1.45743 D63 -2.18497 0.00000 0.00000 -0.00014 -0.00014 -2.18512 D64 2.13599 0.00000 0.00000 -0.00016 -0.00016 2.13583 D65 -0.07856 0.00000 0.00000 0.00000 0.00000 -0.07856 D66 0.78002 0.00000 0.00000 -0.00030 -0.00030 0.77972 D67 2.78325 0.00000 0.00000 -0.00034 -0.00034 2.78290 D68 -1.43186 0.00000 0.00000 -0.00039 -0.00039 -1.43225 D69 -0.00099 0.00000 0.00000 0.00015 0.00015 -0.00084 D70 2.06135 0.00000 0.00000 0.00017 0.00017 2.06151 D71 -2.19344 -0.00001 0.00000 0.00006 0.00006 -2.19338 D72 2.19137 0.00001 0.00000 0.00027 0.00027 2.19164 D73 -2.02948 0.00001 0.00000 0.00029 0.00029 -2.02919 D74 -0.00108 0.00000 0.00000 0.00018 0.00018 -0.00090 D75 -2.06355 0.00000 0.00000 0.00020 0.00020 -2.06335 D76 -0.00121 0.00000 0.00000 0.00022 0.00022 -0.00099 D77 2.02719 -0.00001 0.00000 0.00011 0.00011 2.02730 D78 1.78334 0.00002 0.00000 0.00025 0.00025 1.78359 D79 -0.10031 0.00000 0.00000 0.00013 0.00013 -0.10018 D80 -2.37829 0.00000 0.00000 0.00017 0.00017 -2.37812 D81 -0.77907 0.00000 0.00000 -0.00053 -0.00053 -0.77960 D82 1.43288 0.00000 0.00000 -0.00046 -0.00046 1.43242 D83 -2.78226 0.00000 0.00000 -0.00049 -0.00049 -2.78275 D84 -1.78373 -0.00002 0.00000 0.00027 0.00027 -1.78346 D85 0.10002 0.00000 0.00000 0.00037 0.00037 0.10039 D86 2.37768 0.00001 0.00000 0.00042 0.00042 2.37810 D87 1.71121 0.00003 0.00000 0.00031 0.00031 1.71152 D88 0.12140 0.00000 0.00000 0.00004 0.00004 0.12144 D89 -3.03956 0.00001 0.00000 0.00005 0.00005 -3.03950 D90 -1.71113 -0.00002 0.00000 -0.00030 -0.00030 -1.71142 D91 -0.12105 0.00000 0.00000 -0.00017 -0.00017 -0.12122 D92 3.03989 0.00000 0.00000 -0.00013 -0.00013 3.03976 D93 0.36441 0.00000 0.00000 -0.00021 -0.00021 0.36420 D94 0.24856 0.00000 0.00000 -0.00023 -0.00023 0.24833 D95 0.75108 -0.00001 0.00000 -0.00034 -0.00034 0.75074 D96 -1.57650 0.00000 0.00000 0.00008 0.00008 -1.57642 D97 2.04777 0.00000 0.00000 -0.00020 -0.00020 2.04757 D98 1.86665 0.00000 0.00000 -0.00017 -0.00017 1.86648 D99 1.75080 0.00000 0.00000 -0.00020 -0.00020 1.75061 D100 2.25332 -0.00001 0.00000 -0.00030 -0.00030 2.25302 D101 -0.07426 0.00000 0.00000 0.00011 0.00011 -0.07414 D102 -2.73317 0.00000 0.00000 -0.00017 -0.00017 -2.73334 D103 -1.25325 -0.00001 0.00000 -0.00019 -0.00019 -1.25344 D104 -1.36910 -0.00001 0.00000 -0.00021 -0.00021 -1.36931 D105 -0.86658 -0.00001 0.00000 -0.00032 -0.00032 -0.86689 D106 3.08903 -0.00001 0.00000 0.00010 0.00010 3.08913 D107 0.43012 0.00000 0.00000 -0.00018 -0.00018 0.42993 D108 -0.36416 0.00000 0.00000 -0.00005 -0.00005 -0.36421 D109 -0.24829 0.00000 0.00000 -0.00004 -0.00004 -0.24833 D110 -0.75039 0.00000 0.00000 -0.00009 -0.00009 -0.75049 D111 1.57560 0.00000 0.00000 0.00007 0.00007 1.57567 D112 -2.04654 0.00000 0.00000 -0.00037 -0.00037 -2.04691 D113 -1.86649 0.00001 0.00000 0.00014 0.00014 -1.86635 D114 -1.75062 0.00000 0.00000 0.00015 0.00015 -1.75046 D115 -2.25272 0.00001 0.00000 0.00010 0.00010 -2.25262 D116 0.07328 0.00001 0.00000 0.00026 0.00026 0.07354 D117 2.73432 0.00000 0.00000 -0.00018 -0.00018 2.73414 D118 1.25343 0.00001 0.00000 0.00009 0.00009 1.25352 D119 1.36930 0.00000 0.00000 0.00010 0.00010 1.36940 D120 0.86720 0.00001 0.00000 0.00005 0.00005 0.86724 D121 -3.08999 0.00001 0.00000 0.00021 0.00021 -3.08978 D122 -0.42895 0.00000 0.00000 -0.00023 -0.00023 -0.42918 D123 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D124 0.43779 0.00000 0.00000 0.00005 0.00005 0.43785 D125 0.00849 0.00000 0.00000 -0.00004 -0.00004 0.00846 D126 -1.84762 0.00001 0.00000 0.00012 0.00012 -1.84750 D127 1.81869 0.00002 0.00000 0.00060 0.00060 1.81929 D128 -0.43798 0.00000 0.00000 0.00001 0.00001 -0.43797 D129 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D130 -0.42950 0.00000 0.00000 -0.00002 -0.00002 -0.42952 D131 -2.28562 0.00001 0.00000 0.00014 0.00014 -2.28548 D132 1.38070 0.00002 0.00000 0.00061 0.00061 1.38131 D133 -0.00842 0.00000 0.00000 0.00001 0.00001 -0.00841 D134 0.42935 0.00000 0.00000 0.00007 0.00007 0.42942 D135 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D136 -1.85606 0.00001 0.00000 0.00013 0.00013 -1.85593 D137 1.81026 0.00002 0.00000 0.00061 0.00061 1.81086 D138 1.84821 -0.00001 0.00000 -0.00034 -0.00034 1.84787 D139 2.28599 -0.00002 0.00000 -0.00029 -0.00029 2.28570 D140 1.85669 -0.00001 0.00000 -0.00038 -0.00038 1.85632 D141 0.00058 0.00000 0.00000 -0.00022 -0.00022 0.00035 D142 -2.61629 0.00000 0.00000 0.00025 0.00025 -2.61604 D143 -1.82059 -0.00001 0.00000 -0.00001 -0.00001 -1.82060 D144 -1.38281 -0.00001 0.00000 0.00005 0.00005 -1.38277 D145 -1.81211 -0.00001 0.00000 -0.00005 -0.00005 -1.81216 D146 2.61496 0.00000 0.00000 0.00011 0.00011 2.61507 D147 -0.00191 0.00001 0.00000 0.00059 0.00059 -0.00132 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.816326D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5145 -DE/DX = 0.0 ! ! R4 R(1,20) 2.2918 -DE/DX = 0.0 ! ! R5 R(1,23) 2.5493 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3915 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0874 -DE/DX = 0.0 ! ! R8 R(2,12) 1.5146 -DE/DX = 0.0 ! ! R9 R(2,18) 2.2893 -DE/DX = 0.0 ! ! R10 R(2,22) 2.5479 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(3,18) 2.7774 -DE/DX = 0.0 ! ! R14 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R15 R(4,20) 2.7787 -DE/DX = 0.0 ! ! R16 R(5,20) 2.6754 -DE/DX = 0.0 ! ! R17 R(6,18) 2.6725 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R20 R(9,12) 1.5585 -DE/DX = 0.0 ! ! R21 R(10,17) 2.5312 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0979 -DE/DX = 0.0 ! ! R23 R(12,14) 1.0935 -DE/DX = 0.0 ! ! R24 R(14,16) 2.5315 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R26 R(15,17) 1.4003 -DE/DX = 0.0 ! ! R27 R(16,18) 1.4796 -DE/DX = 0.0 ! ! R28 R(16,19) 1.2021 -DE/DX = 0.0 ! ! R29 R(17,20) 1.4794 -DE/DX = 0.0 ! ! R30 R(17,21) 1.2021 -DE/DX = 0.0 ! ! R31 R(18,20) 1.398 -DE/DX = -0.0001 ! ! R32 R(18,22) 1.0801 -DE/DX = 0.0 ! ! R33 R(20,23) 1.0801 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6424 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.3374 -DE/DX = 0.0 ! ! A3 A(4,1,23) 86.2704 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.1325 -DE/DX = 0.0 ! ! A5 A(5,1,23) 82.1888 -DE/DX = 0.0 ! ! A6 A(9,1,20) 99.1188 -DE/DX = 0.0 ! ! A7 A(9,1,23) 123.6244 -DE/DX = 0.0 ! ! A8 A(3,2,6) 119.6419 -DE/DX = 0.0 ! ! A9 A(3,2,12) 119.313 -DE/DX = 0.0 ! ! A10 A(3,2,22) 86.3128 -DE/DX = 0.0 ! ! A11 A(6,2,12) 116.1296 -DE/DX = 0.0 ! ! A12 A(6,2,22) 82.1383 -DE/DX = 0.0 ! ! A13 A(12,2,18) 99.1762 -DE/DX = 0.0 ! ! A14 A(12,2,22) 123.6942 -DE/DX = 0.0 ! ! A15 A(2,3,4) 118.5724 -DE/DX = 0.0 ! ! A16 A(2,3,7) 120.1829 -DE/DX = 0.0 ! ! A17 A(4,3,7) 119.653 -DE/DX = 0.0 ! ! A18 A(4,3,18) 89.9706 -DE/DX = 0.0 ! ! A19 A(7,3,18) 112.5597 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.5789 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.1807 -DE/DX = 0.0 ! ! A22 A(3,4,8) 119.6536 -DE/DX = 0.0 ! ! A23 A(3,4,20) 89.9171 -DE/DX = 0.0 ! ! A24 A(8,4,20) 112.5811 -DE/DX = 0.0 ! ! A25 A(1,9,10) 110.8036 -DE/DX = 0.0 ! ! A26 A(1,9,11) 106.4497 -DE/DX = 0.0 ! ! A27 A(1,9,12) 112.8454 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.4256 -DE/DX = 0.0 ! ! A29 A(10,9,12) 111.6873 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.2089 -DE/DX = 0.0 ! ! A31 A(9,10,17) 106.5826 -DE/DX = 0.0 ! ! A32 A(2,12,9) 112.8501 -DE/DX = 0.0 ! ! A33 A(2,12,13) 106.4394 -DE/DX = 0.0 ! ! A34 A(2,12,14) 110.8104 -DE/DX = 0.0 ! ! A35 A(9,12,13) 109.2049 -DE/DX = 0.0 ! ! A36 A(9,12,14) 111.6781 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.438 -DE/DX = 0.0 ! ! A38 A(12,14,16) 106.5352 -DE/DX = 0.0 ! ! A39 A(16,15,17) 108.8278 -DE/DX = 0.0 ! ! A40 A(14,16,15) 85.5172 -DE/DX = 0.0 ! ! A41 A(14,16,18) 92.4208 -DE/DX = 0.0 ! ! A42 A(14,16,19) 90.4717 -DE/DX = 0.0 ! ! A43 A(15,16,18) 108.0566 -DE/DX = 0.0 ! ! A44 A(15,16,19) 121.5033 -DE/DX = 0.0 ! ! A45 A(18,16,19) 130.4287 -DE/DX = 0.0 ! ! A46 A(10,17,15) 85.5173 -DE/DX = 0.0 ! ! A47 A(10,17,20) 92.4356 -DE/DX = 0.0 ! ! A48 A(10,17,21) 90.4582 -DE/DX = 0.0 ! ! A49 A(15,17,20) 108.0522 -DE/DX = 0.0 ! ! A50 A(15,17,21) 121.4893 -DE/DX = 0.0 ! ! A51 A(20,17,21) 130.447 -DE/DX = 0.0 ! ! A52 A(2,18,16) 99.3966 -DE/DX = 0.0 ! ! A53 A(2,18,20) 106.9934 -DE/DX = 0.0 ! ! A54 A(3,18,6) 46.3837 -DE/DX = 0.0 ! ! A55 A(3,18,16) 128.7481 -DE/DX = 0.0 ! ! A56 A(3,18,20) 90.0802 -DE/DX = 0.0 ! ! A57 A(3,18,22) 81.2889 -DE/DX = 0.0 ! ! A58 A(6,18,16) 90.5835 -DE/DX = 0.0 ! ! A59 A(6,18,20) 130.7333 -DE/DX = 0.0 ! ! A60 A(6,18,22) 76.043 -DE/DX = 0.0 ! ! A61 A(16,18,20) 107.2801 -DE/DX = 0.0 ! ! A62 A(16,18,22) 119.2233 -DE/DX = 0.0 ! ! A63 A(20,18,22) 126.3778 -DE/DX = 0.0 ! ! A64 A(1,20,17) 99.3841 -DE/DX = 0.0 ! ! A65 A(1,20,18) 106.9336 -DE/DX = 0.0 ! ! A66 A(4,20,5) 46.3474 -DE/DX = 0.0 ! ! A67 A(4,20,17) 128.7211 -DE/DX = 0.0 ! ! A68 A(4,20,18) 90.0321 -DE/DX = 0.0 ! ! A69 A(4,20,23) 81.241 -DE/DX = 0.0 ! ! A70 A(5,20,17) 90.5879 -DE/DX = 0.0 ! ! A71 A(5,20,18) 130.644 -DE/DX = 0.0 ! ! A72 A(5,20,23) 76.0187 -DE/DX = 0.0 ! ! A73 A(17,20,18) 107.2957 -DE/DX = 0.0 ! ! A74 A(17,20,23) 119.2619 -DE/DX = 0.0 ! ! A75 A(18,20,23) 126.3905 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.1154 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -4.5233 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 35.5744 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -158.8335 -DE/DX = 0.0 ! ! D5 D(23,1,4,3) -91.29 -DE/DX = 0.0 ! ! D6 D(23,1,4,8) 74.3021 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -159.7331 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 86.1336 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -33.6449 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 45.0804 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -69.0529 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 171.1686 -DE/DX = 0.0 ! ! D13 D(20,1,9,10) -58.9429 -DE/DX = 0.0 ! ! D14 D(20,1,9,11) -173.0762 -DE/DX = 0.0 ! ! D15 D(20,1,9,12) 67.1453 -DE/DX = 0.0 ! ! D16 D(23,1,9,10) -53.2252 -DE/DX = 0.0 ! ! D17 D(23,1,9,11) -167.3585 -DE/DX = 0.0 ! ! D18 D(23,1,9,12) 72.863 -DE/DX = 0.0 ! ! D19 D(9,1,20,17) 48.8286 -DE/DX = 0.0 ! ! D20 D(9,1,20,18) -62.5981 -DE/DX = 0.0 ! ! D21 D(6,2,3,4) 170.1329 -DE/DX = 0.0 ! ! D22 D(6,2,3,7) 4.5626 -DE/DX = 0.0 ! ! D23 D(12,2,3,4) -35.6263 -DE/DX = 0.0 ! ! D24 D(12,2,3,7) 158.8034 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) 91.3411 -DE/DX = 0.0 ! ! D26 D(22,2,3,7) -74.2292 -DE/DX = 0.0 ! ! D27 D(3,2,12,9) 33.7411 -DE/DX = 0.0 ! ! D28 D(3,2,12,13) -86.0285 -DE/DX = 0.0 ! ! D29 D(3,2,12,14) 159.8259 -DE/DX = 0.0 ! ! D30 D(6,2,12,9) -171.1386 -DE/DX = 0.0 ! ! D31 D(6,2,12,13) 69.0919 -DE/DX = 0.0 ! ! D32 D(6,2,12,14) -45.0537 -DE/DX = 0.0 ! ! D33 D(18,2,12,9) -67.1289 -DE/DX = 0.0 ! ! D34 D(18,2,12,13) 173.1016 -DE/DX = 0.0 ! ! D35 D(18,2,12,14) 58.956 -DE/DX = 0.0 ! ! D36 D(22,2,12,9) -72.8614 -DE/DX = 0.0 ! ! D37 D(22,2,12,13) 167.3691 -DE/DX = 0.0 ! ! D38 D(22,2,12,14) 53.2235 -DE/DX = 0.0 ! ! D39 D(12,2,18,16) -48.8426 -DE/DX = 0.0 ! ! D40 D(12,2,18,20) 62.5898 -DE/DX = 0.0 ! ! D41 D(2,3,4,1) 0.0179 -DE/DX = 0.0 ! ! D42 D(2,3,4,8) -165.6519 -DE/DX = 0.0 ! ! D43 D(2,3,4,20) -49.4819 -DE/DX = 0.0 ! ! D44 D(7,3,4,1) 165.6665 -DE/DX = 0.0 ! ! D45 D(7,3,4,8) -0.0033 -DE/DX = 0.0 ! ! D46 D(7,3,4,20) 116.1667 -DE/DX = 0.0 ! ! D47 D(18,3,4,1) 49.488 -DE/DX = 0.0 ! ! D48 D(18,3,4,8) -116.1818 -DE/DX = 0.0 ! ! D49 D(18,3,4,20) -0.0118 -DE/DX = 0.0 ! ! D50 D(4,3,18,6) -154.1339 -DE/DX = 0.0 ! ! D51 D(4,3,18,16) -112.4339 -DE/DX = 0.0 ! ! D52 D(4,3,18,20) 0.0234 -DE/DX = 0.0 ! ! D53 D(4,3,18,22) 126.88 -DE/DX = 0.0 ! ! D54 D(7,3,18,6) 83.4864 -DE/DX = 0.0 ! ! D55 D(7,3,18,16) 125.1864 -DE/DX = 0.0 ! ! D56 D(7,3,18,20) -122.3563 -DE/DX = 0.0 ! ! D57 D(7,3,18,22) 4.5003 -DE/DX = 0.0 ! ! D58 D(3,4,20,5) 154.1426 -DE/DX = 0.0 ! ! D59 D(3,4,20,17) 112.4507 -DE/DX = 0.0 ! ! D60 D(3,4,20,18) 0.0234 -DE/DX = 0.0 ! ! D61 D(3,4,20,23) -126.8608 -DE/DX = 0.0 ! ! D62 D(8,4,20,5) -83.4977 -DE/DX = 0.0 ! ! D63 D(8,4,20,17) -125.1896 -DE/DX = 0.0 ! ! D64 D(8,4,20,18) 122.3831 -DE/DX = 0.0 ! ! D65 D(8,4,20,23) -4.5011 -DE/DX = 0.0 ! ! D66 D(1,9,10,17) 44.6919 -DE/DX = 0.0 ! ! D67 D(11,9,10,17) 159.4683 -DE/DX = 0.0 ! ! D68 D(12,9,10,17) -82.0393 -DE/DX = 0.0 ! ! D69 D(1,9,12,2) -0.0567 -DE/DX = 0.0 ! ! D70 D(1,9,12,13) 118.1064 -DE/DX = 0.0 ! ! D71 D(1,9,12,14) -125.6747 -DE/DX = 0.0 ! ! D72 D(10,9,12,2) 125.556 -DE/DX = 0.0 ! ! D73 D(10,9,12,13) -116.2809 -DE/DX = 0.0 ! ! D74 D(10,9,12,14) -0.062 -DE/DX = 0.0 ! ! D75 D(11,9,12,2) -118.2325 -DE/DX = 0.0 ! ! D76 D(11,9,12,13) -0.0694 -DE/DX = 0.0 ! ! D77 D(11,9,12,14) 116.1495 -DE/DX = 0.0 ! ! D78 D(9,10,17,15) 102.178 -DE/DX = 0.0 ! ! D79 D(9,10,17,20) -5.7476 -DE/DX = 0.0 ! ! D80 D(9,10,17,21) -136.266 -DE/DX = 0.0 ! ! D81 D(2,12,14,16) -44.6372 -DE/DX = 0.0 ! ! D82 D(9,12,14,16) 82.0982 -DE/DX = 0.0 ! ! D83 D(13,12,14,16) -159.4115 -DE/DX = 0.0 ! ! D84 D(12,14,16,15) -102.2003 -DE/DX = 0.0 ! ! D85 D(12,14,16,18) 5.7307 -DE/DX = 0.0 ! ! D86 D(12,14,16,19) 136.2309 -DE/DX = 0.0 ! ! D87 D(17,15,16,14) 98.0449 -DE/DX = 0.0 ! ! D88 D(17,15,16,18) 6.9559 -DE/DX = 0.0 ! ! D89 D(17,15,16,19) -174.1538 -DE/DX = 0.0 ! ! D90 D(16,15,17,10) -98.0403 -DE/DX = 0.0 ! ! D91 D(16,15,17,20) -6.9355 -DE/DX = 0.0 ! ! D92 D(16,15,17,21) 174.1728 -DE/DX = 0.0 ! ! D93 D(14,16,18,2) 20.879 -DE/DX = 0.0 ! ! D94 D(14,16,18,3) 14.2414 -DE/DX = 0.0 ! ! D95 D(14,16,18,6) 43.0337 -DE/DX = 0.0 ! ! D96 D(14,16,18,20) -90.3269 -DE/DX = 0.0 ! ! D97 D(14,16,18,22) 117.3286 -DE/DX = 0.0 ! ! D98 D(15,16,18,2) 106.9512 -DE/DX = 0.0 ! ! D99 D(15,16,18,3) 100.3136 -DE/DX = 0.0 ! ! D100 D(15,16,18,6) 129.1059 -DE/DX = 0.0 ! ! D101 D(15,16,18,20) -4.2546 -DE/DX = 0.0 ! ! D102 D(15,16,18,22) -156.5991 -DE/DX = 0.0 ! ! D103 D(19,16,18,2) -71.8058 -DE/DX = 0.0 ! ! D104 D(19,16,18,3) -78.4434 -DE/DX = 0.0 ! ! D105 D(19,16,18,6) -49.6511 -DE/DX = 0.0 ! ! D106 D(19,16,18,20) 176.9883 -DE/DX = 0.0 ! ! D107 D(19,16,18,22) 24.6438 -DE/DX = 0.0 ! ! D108 D(10,17,20,1) -20.8649 -DE/DX = 0.0 ! ! D109 D(10,17,20,4) -14.2261 -DE/DX = 0.0 ! ! D110 D(10,17,20,5) -42.9944 -DE/DX = 0.0 ! ! D111 D(10,17,20,18) 90.2755 -DE/DX = 0.0 ! ! D112 D(10,17,20,23) -117.2581 -DE/DX = 0.0 ! ! D113 D(15,17,20,1) -106.9419 -DE/DX = 0.0 ! ! D114 D(15,17,20,4) -100.3031 -DE/DX = 0.0 ! ! D115 D(15,17,20,5) -129.0713 -DE/DX = 0.0 ! ! D116 D(15,17,20,18) 4.1985 -DE/DX = 0.0 ! ! D117 D(15,17,20,23) 156.665 -DE/DX = 0.0 ! ! D118 D(21,17,20,1) 71.8162 -DE/DX = 0.0 ! ! D119 D(21,17,20,4) 78.4551 -DE/DX = 0.0 ! ! D120 D(21,17,20,5) 49.6868 -DE/DX = 0.0 ! ! D121 D(21,17,20,18) -177.0433 -DE/DX = 0.0 ! ! D122 D(21,17,20,23) -24.5769 -DE/DX = 0.0 ! ! D123 D(2,18,20,1) 0.0008 -DE/DX = 0.0 ! ! D124 D(2,18,20,4) 25.0836 -DE/DX = 0.0 ! ! D125 D(2,18,20,5) 0.4866 -DE/DX = 0.0 ! ! D126 D(2,18,20,17) -105.8611 -DE/DX = 0.0 ! ! D127 D(2,18,20,23) 104.2034 -DE/DX = 0.0 ! ! D128 D(3,18,20,1) -25.0945 -DE/DX = 0.0 ! ! D129 D(3,18,20,4) -0.0118 -DE/DX = 0.0 ! ! D130 D(3,18,20,5) -24.6087 -DE/DX = 0.0 ! ! D131 D(3,18,20,17) -130.9564 -DE/DX = 0.0 ! ! D132 D(3,18,20,23) 79.108 -DE/DX = 0.0 ! ! D133 D(6,18,20,1) -0.4826 -DE/DX = 0.0 ! ! D134 D(6,18,20,4) 24.6002 -DE/DX = 0.0 ! ! D135 D(6,18,20,5) 0.0033 -DE/DX = 0.0 ! ! D136 D(6,18,20,17) -106.3444 -DE/DX = 0.0 ! ! D137 D(6,18,20,23) 103.72 -DE/DX = 0.0 ! ! D138 D(16,18,20,1) 105.8949 -DE/DX = 0.0 ! ! D139 D(16,18,20,4) 130.9776 -DE/DX = 0.0 ! ! D140 D(16,18,20,5) 106.3807 -DE/DX = 0.0 ! ! D141 D(16,18,20,17) 0.033 -DE/DX = 0.0 ! ! D142 D(16,18,20,23) -149.9025 -DE/DX = 0.0 ! ! D143 D(22,18,20,1) -104.3121 -DE/DX = 0.0 ! ! D144 D(22,18,20,4) -79.2294 -DE/DX = 0.0 ! ! D145 D(22,18,20,5) -103.8263 -DE/DX = 0.0 ! ! D146 D(22,18,20,17) 149.826 -DE/DX = 0.0 ! ! D147 D(22,18,20,23) -0.1096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420239 -1.367585 0.113972 2 6 0 -1.418924 1.367043 0.113199 3 6 0 -2.347563 0.701691 -0.681323 4 6 0 -2.348064 -0.701781 -0.681035 5 1 0 -1.294653 -2.442603 0.008460 6 1 0 -1.292721 2.441956 0.007483 7 1 0 -2.890720 1.239861 -1.454913 8 1 0 -2.891647 -1.239890 -1.454369 9 6 0 -1.034602 -0.779400 1.455250 10 1 0 -0.077233 -1.183437 1.795697 11 1 0 -1.777690 -1.140532 2.178318 12 6 0 -1.034607 0.779090 1.455035 13 1 0 -1.778583 1.140342 2.177112 14 1 0 -0.077566 1.183056 1.796422 15 8 0 2.032298 0.000332 0.394855 16 6 0 1.476841 1.138893 -0.201205 17 6 0 1.477093 -1.138468 -0.201566 18 6 0 0.396370 0.699198 -1.111428 19 8 0 1.869074 2.243132 0.067048 20 6 0 0.397007 -0.698828 -1.111897 21 8 0 1.869630 -2.242549 0.066876 22 1 0 0.103056 1.339976 -1.930004 23 1 0 0.102760 -1.339513 -1.930202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734628 0.000000 3 C 2.402983 1.391520 0.000000 4 C 1.391470 2.402944 1.403472 0.000000 5 H 1.087460 3.813111 3.386888 2.148381 0.000000 6 H 3.813162 1.087448 2.148411 3.386870 4.884560 7 H 3.379717 2.154376 1.087698 2.159476 4.271936 8 H 2.154307 3.379687 2.159483 1.087699 2.477252 9 C 1.514498 2.560472 2.912463 2.508968 2.219701 10 H 2.160041 3.337046 3.852757 3.394535 2.502364 11 H 2.107332 3.268235 3.449070 2.948513 2.576237 12 C 2.560347 1.514566 2.508758 2.912206 3.541117 13 H 3.267209 2.107246 2.947338 3.447714 4.216009 14 H 3.337541 2.160169 3.394675 3.852995 4.221790 15 O 3.724258 3.722655 4.564345 4.564874 4.145580 16 C 3.843805 2.921704 3.879139 4.271793 4.533458 17 C 2.923455 3.842339 4.271340 3.879744 3.070415 18 C 3.012186 2.289328 2.777439 3.111254 3.739602 19 O 4.884573 3.403027 4.551497 5.197730 5.654088 20 C 2.291805 3.011028 3.111192 2.778681 2.675381 21 O 3.404558 4.883225 5.197410 4.552173 3.171138 22 H 3.718757 2.547908 2.823499 3.425885 4.474275 23 H 2.549306 3.717050 3.424953 2.823768 2.632106 6 7 8 9 10 6 H 0.000000 7 H 2.477344 0.000000 8 H 4.271952 2.479752 0.000000 9 C 3.541156 3.998954 3.482319 0.000000 10 H 4.221208 4.935033 4.299656 1.093483 0.000000 11 H 4.216864 4.483913 3.800945 1.097918 1.743500 12 C 2.219719 3.482135 3.998689 1.558490 2.210006 13 H 2.576345 3.799784 4.482418 2.181743 2.905170 14 H 2.502345 4.299795 4.935318 2.209875 2.366493 15 O 4.143348 5.403163 5.403981 3.337408 2.795315 16 C 3.067898 4.545059 5.129591 3.568057 3.434528 17 C 4.531557 5.128851 4.545952 3.030277 2.531208 18 C 2.672489 3.348919 3.832587 3.289646 3.495711 19 O 3.168600 5.096916 6.091848 4.415216 4.303221 20 C 3.738010 3.832143 3.350414 2.940449 2.985608 21 O 5.652307 6.091301 5.097967 3.535951 2.810839 22 H 2.629907 3.032890 3.981229 4.152826 4.503440 23 H 4.472304 3.979949 3.033614 3.615053 3.733509 11 12 13 14 15 11 H 0.000000 12 C 2.181802 0.000000 13 H 2.280874 1.097907 0.000000 14 H 2.904364 1.093463 1.743619 0.000000 15 O 4.358706 3.337117 4.358770 2.795488 0.000000 16 C 4.631401 3.029844 4.031647 2.531531 1.400051 17 C 4.032054 3.567911 4.631469 3.434879 1.400298 18 C 4.351273 2.939526 3.967308 2.985688 2.331000 19 O 5.404214 3.535716 4.355906 2.811388 2.272499 20 C 3.968617 3.289818 4.351244 3.496431 2.330945 21 O 4.356095 4.414961 5.404304 4.303217 2.272564 22 H 5.154458 3.614880 4.522038 3.734100 3.304783 23 H 4.522789 4.152338 5.153559 4.503732 3.305176 16 17 18 19 20 16 C 0.000000 17 C 2.277361 0.000000 18 C 1.479613 2.317936 0.000000 19 O 1.202144 3.414824 2.437497 0.000000 20 C 2.317891 1.479382 1.398027 3.494570 0.000000 21 O 3.414718 1.202141 3.494678 4.485681 2.437458 22 H 2.217310 3.319362 1.080137 2.814734 2.216401 23 H 3.319642 2.217519 2.216515 4.465895 1.080130 21 22 23 21 O 0.000000 22 H 4.465737 0.000000 23 H 2.815249 2.679490 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 1.412515 1.367136 0.099915 2 6 0 1.410186 -1.367491 0.099483 3 6 0 2.333132 -0.702577 -0.702009 4 6 0 2.334153 0.700895 -0.701894 5 1 0 1.286544 2.442188 -0.004790 6 1 0 1.282803 -2.442370 -0.005161 7 1 0 2.870317 -1.241039 -1.479555 8 1 0 2.872163 1.238712 -1.479318 9 6 0 1.036654 0.779252 1.444097 10 1 0 0.081995 1.183684 1.791611 11 1 0 1.785236 1.140196 2.161571 12 6 0 1.036083 -0.779238 1.444070 13 1 0 1.785279 -1.140679 2.160635 14 1 0 0.081461 -1.182809 1.792620 15 8 0 -2.038340 0.000529 0.406651 16 6 0 -1.487754 -1.138307 -0.193389 17 6 0 -1.487169 1.139053 -0.194024 18 6 0 -0.413926 -0.699120 -1.111682 19 8 0 -1.878387 -2.242370 0.077909 20 6 0 -0.414050 0.698907 -1.112315 21 8 0 -1.877290 2.243311 0.077199 22 1 0 -0.126948 -1.340103 -1.932340 23 1 0 -0.125666 1.339386 -1.932865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959998 0.8569264 0.6600939 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20309 -19.15159 -19.15157 -10.32740 -10.32738 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21124 Alpha occ. eigenvalues -- -10.21072 -10.20927 -10.20910 -1.12479 -1.06179 Alpha occ. eigenvalues -- -1.02264 -0.87010 -0.81600 -0.76800 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62134 -0.61583 -0.57092 Alpha occ. eigenvalues -- -0.53390 -0.50641 -0.50302 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45488 -0.44229 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40826 -0.39232 -0.37158 -0.36850 Alpha occ. eigenvalues -- -0.35458 -0.34486 -0.31898 -0.29989 -0.27461 Alpha occ. eigenvalues -- -0.26314 -0.24210 Alpha virt. eigenvalues -- -0.07845 -0.05189 0.03427 0.04520 0.07075 Alpha virt. eigenvalues -- 0.09416 0.09946 0.11363 0.12200 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15046 0.17171 0.17414 0.18641 Alpha virt. eigenvalues -- 0.19725 0.21328 0.21429 0.22499 0.24406 Alpha virt. eigenvalues -- 0.27113 0.27925 0.32356 0.32748 0.39002 Alpha virt. eigenvalues -- 0.40193 0.42379 0.44866 0.45746 0.46690 Alpha virt. eigenvalues -- 0.49415 0.51158 0.52319 0.53599 0.54190 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58953 0.60041 0.60811 Alpha virt. eigenvalues -- 0.61599 0.63698 0.64176 0.64839 0.67733 Alpha virt. eigenvalues -- 0.69906 0.69956 0.73255 0.76272 0.76481 Alpha virt. eigenvalues -- 0.77479 0.79634 0.80067 0.80873 0.82090 Alpha virt. eigenvalues -- 0.82576 0.83833 0.84030 0.85374 0.86171 Alpha virt. eigenvalues -- 0.86515 0.88683 0.89327 0.91085 0.93359 Alpha virt. eigenvalues -- 0.94490 0.97548 0.98499 0.99950 1.00621 Alpha virt. eigenvalues -- 1.03212 1.07030 1.07671 1.10046 1.10325 Alpha virt. eigenvalues -- 1.13299 1.16419 1.17520 1.21539 1.22885 Alpha virt. eigenvalues -- 1.24055 1.27555 1.33222 1.35521 1.38809 Alpha virt. eigenvalues -- 1.38880 1.39759 1.43744 1.47148 1.47352 Alpha virt. eigenvalues -- 1.48107 1.50615 1.51625 1.60105 1.62393 Alpha virt. eigenvalues -- 1.68561 1.70737 1.71610 1.73475 1.76192 Alpha virt. eigenvalues -- 1.77175 1.78496 1.80423 1.80939 1.83282 Alpha virt. eigenvalues -- 1.84619 1.85148 1.85174 1.87082 1.89810 Alpha virt. eigenvalues -- 1.94842 1.95130 1.95986 1.98218 1.98744 Alpha virt. eigenvalues -- 2.04117 2.04606 2.06690 2.09129 2.09826 Alpha virt. eigenvalues -- 2.14577 2.15925 2.22475 2.22914 2.25714 Alpha virt. eigenvalues -- 2.25846 2.28470 2.29238 2.30816 2.36265 Alpha virt. eigenvalues -- 2.36524 2.40350 2.42322 2.44827 2.50049 Alpha virt. eigenvalues -- 2.52768 2.55782 2.58293 2.62655 2.64353 Alpha virt. eigenvalues -- 2.65698 2.65988 2.67472 2.69465 2.70044 Alpha virt. eigenvalues -- 2.72295 2.81540 2.82330 2.90348 2.91235 Alpha virt. eigenvalues -- 2.99693 3.02460 3.09357 3.14507 3.23545 Alpha virt. eigenvalues -- 4.04668 4.11110 4.12054 4.20152 4.29004 Alpha virt. eigenvalues -- 4.29759 4.37603 4.39929 4.48809 4.55199 Alpha virt. eigenvalues -- 4.58699 4.73775 4.97350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979667 -0.022543 -0.039102 0.538908 0.364989 0.000206 2 C -0.022543 4.980102 0.538687 -0.039106 0.000205 0.364979 3 C -0.039102 0.538687 4.899183 0.514848 0.006557 -0.039220 4 C 0.538908 -0.039106 0.514848 4.898857 -0.039230 0.006560 5 H 0.364989 0.000205 0.006557 -0.039230 0.562657 -0.000003 6 H 0.000206 0.364979 -0.039220 0.006560 -0.000003 0.562655 7 H 0.005576 -0.048896 0.370489 -0.047976 -0.000125 -0.006817 8 H -0.048888 0.005576 -0.047986 0.370486 -0.006817 -0.000125 9 C 0.381320 -0.033508 -0.029369 -0.031815 -0.045504 0.004804 10 H -0.031108 0.001454 0.000809 0.003526 -0.000899 -0.000129 11 H -0.038415 0.001986 0.001710 -0.006105 -0.000804 -0.000103 12 C -0.033524 0.381298 -0.031822 -0.029357 0.004804 -0.045492 13 H 0.001978 -0.038424 -0.006122 0.001717 -0.000103 -0.000806 14 H 0.001461 -0.031112 0.003532 0.000808 -0.000128 -0.000901 15 O -0.001325 -0.001335 -0.000003 -0.000003 0.000042 0.000042 16 C -0.000145 -0.001983 0.000641 0.000412 -0.000007 -0.000332 17 C -0.001950 -0.000148 0.000410 0.000630 -0.000327 -0.000007 18 C -0.016512 0.099156 -0.010303 -0.028492 0.001318 -0.011860 19 O 0.000013 -0.000618 0.000156 0.000003 0.000000 0.002167 20 C 0.098913 -0.016570 -0.028525 -0.010180 -0.011775 0.001330 21 O -0.000622 0.000013 0.000003 0.000155 0.002147 0.000000 22 H 0.000918 -0.010283 -0.004778 -0.000012 -0.000033 -0.000689 23 H -0.010187 0.000916 -0.000011 -0.004737 -0.000681 -0.000033 7 8 9 10 11 12 1 C 0.005576 -0.048888 0.381320 -0.031108 -0.038415 -0.033524 2 C -0.048896 0.005576 -0.033508 0.001454 0.001986 0.381298 3 C 0.370489 -0.047986 -0.029369 0.000809 0.001710 -0.031822 4 C -0.047976 0.370486 -0.031815 0.003526 -0.006105 -0.029357 5 H -0.000125 -0.006817 -0.045504 -0.000899 -0.000804 0.004804 6 H -0.006817 -0.000125 0.004804 -0.000129 -0.000103 -0.045492 7 H 0.585924 -0.006810 -0.000144 0.000013 -0.000004 0.005150 8 H -0.006810 0.585933 0.005150 -0.000168 -0.000046 -0.000145 9 C -0.000144 0.005150 5.081095 0.360089 0.376848 0.321482 10 H 0.000013 -0.000168 0.360089 0.544592 -0.035957 -0.026265 11 H -0.000004 -0.000046 0.376848 -0.035957 0.572296 -0.032837 12 C 0.005150 -0.000145 0.321482 -0.026265 -0.032837 5.081039 13 H -0.000045 -0.000004 -0.032836 0.003831 -0.012211 0.376853 14 H -0.000168 0.000013 -0.026275 -0.008528 0.003825 0.360135 15 O 0.000000 0.000000 0.001200 0.000005 0.000039 0.001216 16 C -0.000021 0.000006 0.000600 -0.000189 -0.000058 -0.004086 17 C 0.000006 -0.000021 -0.004077 0.007934 0.000186 0.000607 18 C 0.000789 -0.000160 -0.009491 0.000912 0.000119 -0.004639 19 O -0.000001 0.000000 0.000025 -0.000013 -0.000001 -0.003687 20 C -0.000162 0.000788 -0.004570 -0.008236 0.001863 -0.009522 21 O 0.000000 -0.000001 -0.003685 0.004244 -0.000021 0.000024 22 H 0.000776 -0.000002 0.000097 -0.000022 0.000005 0.000910 23 H -0.000002 0.000774 0.000901 0.000150 -0.000035 0.000097 13 14 15 16 17 18 1 C 0.001978 0.001461 -0.001325 -0.000145 -0.001950 -0.016512 2 C -0.038424 -0.031112 -0.001335 -0.001983 -0.000148 0.099156 3 C -0.006122 0.003532 -0.000003 0.000641 0.000410 -0.010303 4 C 0.001717 0.000808 -0.000003 0.000412 0.000630 -0.028492 5 H -0.000103 -0.000128 0.000042 -0.000007 -0.000327 0.001318 6 H -0.000806 -0.000901 0.000042 -0.000332 -0.000007 -0.011860 7 H -0.000045 -0.000168 0.000000 -0.000021 0.000006 0.000789 8 H -0.000004 0.000013 0.000000 0.000006 -0.000021 -0.000160 9 C -0.032836 -0.026275 0.001200 0.000600 -0.004077 -0.009491 10 H 0.003831 -0.008528 0.000005 -0.000189 0.007934 0.000912 11 H -0.012211 0.003825 0.000039 -0.000058 0.000186 0.000119 12 C 0.376853 0.360135 0.001216 -0.004086 0.000607 -0.004639 13 H 0.572283 -0.035929 0.000039 0.000185 -0.000058 0.001870 14 H -0.035929 0.544548 0.000000 0.007941 -0.000189 -0.008214 15 O 0.000039 0.000000 8.375839 0.209313 0.209174 -0.098240 16 C 0.000185 0.007941 0.209313 4.324036 -0.024571 0.327177 17 C -0.000058 -0.000189 0.209174 -0.024571 4.323872 -0.029140 18 C 0.001870 -0.008214 -0.098240 0.327177 -0.029140 5.385685 19 O -0.000021 0.004227 -0.063830 0.590950 -0.000008 -0.074068 20 C 0.000119 0.000912 -0.098235 -0.029134 0.327512 0.356924 21 O -0.000001 -0.000013 -0.063833 -0.000008 0.590982 0.003830 22 H -0.000036 0.000150 0.002656 -0.029710 0.004088 0.365865 23 H 0.000005 -0.000021 0.002655 0.004090 -0.029698 -0.031284 19 20 21 22 23 1 C 0.000013 0.098913 -0.000622 0.000918 -0.010187 2 C -0.000618 -0.016570 0.000013 -0.010283 0.000916 3 C 0.000156 -0.028525 0.000003 -0.004778 -0.000011 4 C 0.000003 -0.010180 0.000155 -0.000012 -0.004737 5 H 0.000000 -0.011775 0.002147 -0.000033 -0.000681 6 H 0.002167 0.001330 0.000000 -0.000689 -0.000033 7 H -0.000001 -0.000162 0.000000 0.000776 -0.000002 8 H 0.000000 0.000788 -0.000001 -0.000002 0.000774 9 C 0.000025 -0.004570 -0.003685 0.000097 0.000901 10 H -0.000013 -0.008236 0.004244 -0.000022 0.000150 11 H -0.000001 0.001863 -0.000021 0.000005 -0.000035 12 C -0.003687 -0.009522 0.000024 0.000910 0.000097 13 H -0.000021 0.000119 -0.000001 -0.000036 0.000005 14 H 0.004227 0.000912 -0.000013 0.000150 -0.000021 15 O -0.063830 -0.098235 -0.063833 0.002656 0.002655 16 C 0.590950 -0.029134 -0.000008 -0.029710 0.004090 17 C -0.000008 0.327512 0.590982 0.004088 -0.029698 18 C -0.074068 0.356924 0.003830 0.365865 -0.031284 19 O 7.998373 0.003831 -0.000030 0.000195 -0.000034 20 C 0.003831 5.385224 -0.074048 -0.031276 0.365858 21 O -0.000030 -0.074048 7.998357 -0.000034 0.000188 22 H 0.000195 -0.031276 -0.000034 0.528306 -0.002776 23 H -0.000034 0.365858 0.000188 -0.002776 0.528241 Mulliken atomic charges: 1 1 C -0.129628 2 C -0.129847 3 C -0.099785 4 C -0.099895 5 H 0.163718 6 H 0.163774 7 H 0.142448 8 H 0.142446 9 C -0.312336 10 H 0.183955 11 H 0.167721 12 C -0.312240 13 H 0.167716 14 H 0.183926 15 O -0.475414 16 C 0.624894 17 C 0.624795 18 C -0.221243 19 O -0.457627 20 C -0.221042 21 O -0.457645 22 H 0.175685 23 H 0.175625 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034090 2 C 0.033927 3 C 0.042662 4 C 0.042550 9 C 0.039340 12 C 0.039403 15 O -0.475414 16 C 0.624894 17 C 0.624795 18 C -0.045558 19 O -0.457627 20 C -0.045417 21 O -0.457645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1898.9306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3076 Y= -0.0020 Z= -1.6309 Tot= 5.5525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4289 YY= -81.7957 ZZ= -68.4258 XY= 0.0038 XZ= 1.7990 YZ= 0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5789 ZZ= 8.7910 XY= 0.0038 XZ= 1.7990 YZ= 0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6569 YYY= -0.0158 ZZZ= 0.8749 XYY= 26.9272 XXY= 0.0189 XXZ= -10.7947 XZZ= -0.2165 YZZ= -0.0004 YYZ= -4.1026 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1251.3224 YYYY= -845.0361 ZZZZ= -410.7456 XXXY= -0.0052 XXXZ= -8.1968 YYYX= 0.0443 YYYZ= 0.0247 ZZZX= -4.2236 ZZZY= 0.0029 XXYY= -374.9858 XXZZ= -253.7596 YYZZ= -189.1782 XXYZ= 0.0084 YYXZ= -0.9358 ZZXY= 0.0021 N-N= 8.140374752458D+02 E-N=-3.055426428148D+03 KE= 6.071030108478D+02 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Mar-20 11\0\\# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connect ivity\\Title Card Required\\0,1\C,-1.4202389854,-1.3675846978,0.113971 6552\C,-1.4189236716,1.3670426778,0.1131994643\C,-2.3475633925,0.70169 13381,-0.6813225054\C,-2.348064484,-0.701780866,-0.6810347113\H,-1.294 6526755,-2.442602947,0.0084598724\H,-1.2927209851,2.4419562393,0.00748 34966\H,-2.8907196211,1.2398614709,-1.4549129747\H,-2.8916465625,-1.23 98904164,-1.4543689932\C,-1.034601787,-0.7793997366,1.4552498186\H,-0. 0772331934,-1.1834367178,1.7956974355\H,-1.7776898808,-1.140532229,2.1 783177864\C,-1.0346067232,0.779090312,1.4550347878\H,-1.7785827537,1.1 403416771,2.1771124772\H,-0.0775662544,1.1830562863,1.7964223319\O,2.0 322977504,0.0003318545,0.3948550054\C,1.4768405198,1.1388926467,-0.201 2054969\C,1.4770925303,-1.138467933,-0.2015659958\C,0.3963701365,0.699 1980585,-1.1114284825\O,1.869073767,2.2431318537,0.0670477629\C,0.3970 066568,-0.698828311,-1.1118971935\O,1.8696298942,-2.2425489656,0.06687 64673\H,0.1030555819,1.3399764852,-1.9300043103\H,0.1027603234,-1.3395 131994,-1.9302022277\\Version=EM64L-G09RevB.01\State=1-A\HF=-612.67931 02\RMSD=8.091e-09\RMSF=3.715e-05\Dipole=-2.0928716,-0.0000722,-0.62610 42\Quadrupole=-3.150977,-3.4042922,6.5552692,0.0027276,-1.2653936,-0.0 027085\PG=C01 [X(C10H10O3)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 59 minutes 56.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 10:29:18 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.4202389854,-1.3675846978,0.1139716552 C,0,-1.4189236716,1.3670426778,0.1131994643 C,0,-2.3475633925,0.7016913381,-0.6813225054 C,0,-2.348064484,-0.701780866,-0.6810347113 H,0,-1.2946526755,-2.442602947,0.0084598724 H,0,-1.2927209851,2.4419562393,0.0074834966 H,0,-2.8907196211,1.2398614709,-1.4549129747 H,0,-2.8916465625,-1.2398904164,-1.4543689932 C,0,-1.034601787,-0.7793997366,1.4552498186 H,0,-0.0772331934,-1.1834367178,1.7956974355 H,0,-1.7776898808,-1.140532229,2.1783177864 C,0,-1.0346067232,0.779090312,1.4550347878 H,0,-1.7785827537,1.1403416771,2.1771124772 H,0,-0.0775662544,1.1830562863,1.7964223319 O,0,2.0322977504,0.0003318545,0.3948550054 C,0,1.4768405198,1.1388926467,-0.2012054969 C,0,1.4770925303,-1.138467933,-0.2015659958 C,0,0.3963701365,0.6991980585,-1.1114284825 O,0,1.869073767,2.2431318537,0.0670477629 C,0,0.3970066568,-0.698828311,-1.1118971935 O,0,1.8696298942,-2.2425489656,0.0668764673 H,0,0.1030555819,1.3399764852,-1.9300043103 H,0,0.1027603234,-1.3395131994,-1.9302022277 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5145 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.2918 calculate D2E/DX2 analytically ! ! R5 R(1,23) 2.5493 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3915 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.2893 calculate D2E/DX2 analytically ! ! R10 R(2,22) 2.5479 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(3,18) 2.7774 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(4,20) 2.7787 calculate D2E/DX2 analytically ! ! R16 R(5,20) 2.6754 calculate D2E/DX2 analytically ! ! R17 R(6,18) 2.6725 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.5585 calculate D2E/DX2 analytically ! ! R21 R(10,17) 2.5312 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.0935 calculate D2E/DX2 analytically ! ! R24 R(14,16) 2.5315 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4001 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.4003 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.4796 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.2021 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.4794 calculate D2E/DX2 analytically ! ! R30 R(17,21) 1.2021 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.398 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.0801 calculate D2E/DX2 analytically ! ! R33 R(20,23) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.6424 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.3374 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 86.2704 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.1325 calculate D2E/DX2 analytically ! ! A5 A(5,1,23) 82.1888 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 99.1188 calculate D2E/DX2 analytically ! ! A7 A(9,1,23) 123.6244 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 119.6419 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 119.313 calculate D2E/DX2 analytically ! ! A10 A(3,2,22) 86.3128 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 116.1296 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 82.1383 calculate D2E/DX2 analytically ! ! A13 A(12,2,18) 99.1762 calculate D2E/DX2 analytically ! ! A14 A(12,2,22) 123.6942 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.5724 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 119.653 calculate D2E/DX2 analytically ! ! A18 A(4,3,18) 89.9706 calculate D2E/DX2 analytically ! ! A19 A(7,3,18) 112.5597 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.5789 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.1807 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 119.6536 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 89.9171 calculate D2E/DX2 analytically ! ! A24 A(8,4,20) 112.5811 calculate D2E/DX2 analytically ! ! A25 A(1,9,10) 110.8036 calculate D2E/DX2 analytically ! ! A26 A(1,9,11) 106.4497 calculate D2E/DX2 analytically ! ! A27 A(1,9,12) 112.8454 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.4256 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 111.6873 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.2089 calculate D2E/DX2 analytically ! ! A31 A(9,10,17) 106.5826 calculate D2E/DX2 analytically ! ! A32 A(2,12,9) 112.8501 calculate D2E/DX2 analytically ! ! A33 A(2,12,13) 106.4394 calculate D2E/DX2 analytically ! ! A34 A(2,12,14) 110.8104 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 109.2049 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 111.6781 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.438 calculate D2E/DX2 analytically ! ! A38 A(12,14,16) 106.5352 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 108.8278 calculate D2E/DX2 analytically ! ! A40 A(14,16,15) 85.5172 calculate D2E/DX2 analytically ! ! A41 A(14,16,18) 92.4208 calculate D2E/DX2 analytically ! ! A42 A(14,16,19) 90.4717 calculate D2E/DX2 analytically ! ! A43 A(15,16,18) 108.0566 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 121.5033 calculate D2E/DX2 analytically ! ! A45 A(18,16,19) 130.4287 calculate D2E/DX2 analytically ! ! A46 A(10,17,15) 85.5173 calculate D2E/DX2 analytically ! ! A47 A(10,17,20) 92.4356 calculate D2E/DX2 analytically ! ! A48 A(10,17,21) 90.4582 calculate D2E/DX2 analytically ! ! A49 A(15,17,20) 108.0522 calculate D2E/DX2 analytically ! ! A50 A(15,17,21) 121.4893 calculate D2E/DX2 analytically ! ! A51 A(20,17,21) 130.447 calculate D2E/DX2 analytically ! ! A52 A(2,18,16) 99.3966 calculate D2E/DX2 analytically ! ! A53 A(2,18,20) 106.9934 calculate D2E/DX2 analytically ! ! A54 A(3,18,6) 46.3837 calculate D2E/DX2 analytically ! ! A55 A(3,18,16) 128.7481 calculate D2E/DX2 analytically ! ! A56 A(3,18,20) 90.0802 calculate D2E/DX2 analytically ! ! A57 A(3,18,22) 81.2889 calculate D2E/DX2 analytically ! ! A58 A(6,18,16) 90.5835 calculate D2E/DX2 analytically ! ! A59 A(6,18,20) 130.7333 calculate D2E/DX2 analytically ! ! A60 A(6,18,22) 76.043 calculate D2E/DX2 analytically ! ! A61 A(16,18,20) 107.2801 calculate D2E/DX2 analytically ! ! A62 A(16,18,22) 119.2233 calculate D2E/DX2 analytically ! ! A63 A(20,18,22) 126.3778 calculate D2E/DX2 analytically ! ! A64 A(1,20,17) 99.3841 calculate D2E/DX2 analytically ! ! A65 A(1,20,18) 106.9336 calculate D2E/DX2 analytically ! ! A66 A(4,20,5) 46.3474 calculate D2E/DX2 analytically ! ! A67 A(4,20,17) 128.7211 calculate D2E/DX2 analytically ! ! A68 A(4,20,18) 90.0321 calculate D2E/DX2 analytically ! ! A69 A(4,20,23) 81.241 calculate D2E/DX2 analytically ! ! A70 A(5,20,17) 90.5879 calculate D2E/DX2 analytically ! ! A71 A(5,20,18) 130.644 calculate D2E/DX2 analytically ! ! A72 A(5,20,23) 76.0187 calculate D2E/DX2 analytically ! ! A73 A(17,20,18) 107.2957 calculate D2E/DX2 analytically ! ! A74 A(17,20,23) 119.2619 calculate D2E/DX2 analytically ! ! A75 A(18,20,23) 126.3905 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.1154 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -4.5233 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 35.5744 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -158.8335 calculate D2E/DX2 analytically ! ! D5 D(23,1,4,3) -91.29 calculate D2E/DX2 analytically ! ! D6 D(23,1,4,8) 74.3021 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -159.7331 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 86.1336 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -33.6449 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 45.0804 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -69.0529 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 171.1686 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,10) -58.9429 calculate D2E/DX2 analytically ! ! D14 D(20,1,9,11) -173.0762 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,12) 67.1453 calculate D2E/DX2 analytically ! ! D16 D(23,1,9,10) -53.2252 calculate D2E/DX2 analytically ! ! D17 D(23,1,9,11) -167.3585 calculate D2E/DX2 analytically ! ! D18 D(23,1,9,12) 72.863 calculate D2E/DX2 analytically ! ! D19 D(9,1,20,17) 48.8286 calculate D2E/DX2 analytically ! ! D20 D(9,1,20,18) -62.5981 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,4) 170.1329 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,7) 4.5626 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,4) -35.6263 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,7) 158.8034 calculate D2E/DX2 analytically ! ! D25 D(22,2,3,4) 91.3411 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,7) -74.2292 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,9) 33.7411 calculate D2E/DX2 analytically ! ! D28 D(3,2,12,13) -86.0285 calculate D2E/DX2 analytically ! ! D29 D(3,2,12,14) 159.8259 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,9) -171.1386 calculate D2E/DX2 analytically ! ! D31 D(6,2,12,13) 69.0919 calculate D2E/DX2 analytically ! ! D32 D(6,2,12,14) -45.0537 calculate D2E/DX2 analytically ! ! D33 D(18,2,12,9) -67.1289 calculate D2E/DX2 analytically ! ! D34 D(18,2,12,13) 173.1016 calculate D2E/DX2 analytically ! ! D35 D(18,2,12,14) 58.956 calculate D2E/DX2 analytically ! ! D36 D(22,2,12,9) -72.8614 calculate D2E/DX2 analytically ! ! D37 D(22,2,12,13) 167.3691 calculate D2E/DX2 analytically ! ! D38 D(22,2,12,14) 53.2235 calculate D2E/DX2 analytically ! ! D39 D(12,2,18,16) -48.8426 calculate D2E/DX2 analytically ! ! D40 D(12,2,18,20) 62.5898 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,1) 0.0179 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,8) -165.6519 calculate D2E/DX2 analytically ! ! D43 D(2,3,4,20) -49.4819 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,1) 165.6665 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,8) -0.0033 calculate D2E/DX2 analytically ! ! D46 D(7,3,4,20) 116.1667 calculate D2E/DX2 analytically ! ! D47 D(18,3,4,1) 49.488 calculate D2E/DX2 analytically ! ! D48 D(18,3,4,8) -116.1818 calculate D2E/DX2 analytically ! ! D49 D(18,3,4,20) -0.0118 calculate D2E/DX2 analytically ! ! D50 D(4,3,18,6) -154.1339 calculate D2E/DX2 analytically ! ! D51 D(4,3,18,16) -112.4339 calculate D2E/DX2 analytically ! ! D52 D(4,3,18,20) 0.0234 calculate D2E/DX2 analytically ! ! D53 D(4,3,18,22) 126.88 calculate D2E/DX2 analytically ! ! D54 D(7,3,18,6) 83.4864 calculate D2E/DX2 analytically ! ! D55 D(7,3,18,16) 125.1864 calculate D2E/DX2 analytically ! ! D56 D(7,3,18,20) -122.3563 calculate D2E/DX2 analytically ! ! D57 D(7,3,18,22) 4.5003 calculate D2E/DX2 analytically ! ! D58 D(3,4,20,5) 154.1426 calculate D2E/DX2 analytically ! ! D59 D(3,4,20,17) 112.4507 calculate D2E/DX2 analytically ! ! D60 D(3,4,20,18) 0.0234 calculate D2E/DX2 analytically ! ! D61 D(3,4,20,23) -126.8608 calculate D2E/DX2 analytically ! ! D62 D(8,4,20,5) -83.4977 calculate D2E/DX2 analytically ! ! D63 D(8,4,20,17) -125.1896 calculate D2E/DX2 analytically ! ! D64 D(8,4,20,18) 122.3831 calculate D2E/DX2 analytically ! ! D65 D(8,4,20,23) -4.5011 calculate D2E/DX2 analytically ! ! D66 D(1,9,10,17) 44.6919 calculate D2E/DX2 analytically ! ! D67 D(11,9,10,17) 159.4683 calculate D2E/DX2 analytically ! ! D68 D(12,9,10,17) -82.0393 calculate D2E/DX2 analytically ! ! D69 D(1,9,12,2) -0.0567 calculate D2E/DX2 analytically ! ! D70 D(1,9,12,13) 118.1064 calculate D2E/DX2 analytically ! ! D71 D(1,9,12,14) -125.6747 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,2) 125.556 calculate D2E/DX2 analytically ! ! D73 D(10,9,12,13) -116.2809 calculate D2E/DX2 analytically ! ! D74 D(10,9,12,14) -0.062 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,2) -118.2325 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,13) -0.0694 calculate D2E/DX2 analytically ! ! D77 D(11,9,12,14) 116.1495 calculate D2E/DX2 analytically ! ! D78 D(9,10,17,15) 102.178 calculate D2E/DX2 analytically ! ! D79 D(9,10,17,20) -5.7476 calculate D2E/DX2 analytically ! ! D80 D(9,10,17,21) -136.266 calculate D2E/DX2 analytically ! ! D81 D(2,12,14,16) -44.6372 calculate D2E/DX2 analytically ! ! D82 D(9,12,14,16) 82.0982 calculate D2E/DX2 analytically ! ! D83 D(13,12,14,16) -159.4115 calculate D2E/DX2 analytically ! ! D84 D(12,14,16,15) -102.2003 calculate D2E/DX2 analytically ! ! D85 D(12,14,16,18) 5.7307 calculate D2E/DX2 analytically ! ! D86 D(12,14,16,19) 136.2309 calculate D2E/DX2 analytically ! ! D87 D(17,15,16,14) 98.0449 calculate D2E/DX2 analytically ! ! D88 D(17,15,16,18) 6.9559 calculate D2E/DX2 analytically ! ! D89 D(17,15,16,19) -174.1538 calculate D2E/DX2 analytically ! ! D90 D(16,15,17,10) -98.0403 calculate D2E/DX2 analytically ! ! D91 D(16,15,17,20) -6.9355 calculate D2E/DX2 analytically ! ! D92 D(16,15,17,21) 174.1728 calculate D2E/DX2 analytically ! ! D93 D(14,16,18,2) 20.879 calculate D2E/DX2 analytically ! ! D94 D(14,16,18,3) 14.2414 calculate D2E/DX2 analytically ! ! D95 D(14,16,18,6) 43.0337 calculate D2E/DX2 analytically ! ! D96 D(14,16,18,20) -90.3269 calculate D2E/DX2 analytically ! ! D97 D(14,16,18,22) 117.3286 calculate D2E/DX2 analytically ! ! D98 D(15,16,18,2) 106.9512 calculate D2E/DX2 analytically ! ! D99 D(15,16,18,3) 100.3136 calculate D2E/DX2 analytically ! ! D100 D(15,16,18,6) 129.1059 calculate D2E/DX2 analytically ! ! D101 D(15,16,18,20) -4.2546 calculate D2E/DX2 analytically ! ! D102 D(15,16,18,22) -156.5991 calculate D2E/DX2 analytically ! ! D103 D(19,16,18,2) -71.8058 calculate D2E/DX2 analytically ! ! D104 D(19,16,18,3) -78.4434 calculate D2E/DX2 analytically ! ! D105 D(19,16,18,6) -49.6511 calculate D2E/DX2 analytically ! ! D106 D(19,16,18,20) 176.9883 calculate D2E/DX2 analytically ! ! D107 D(19,16,18,22) 24.6438 calculate D2E/DX2 analytically ! ! D108 D(10,17,20,1) -20.8649 calculate D2E/DX2 analytically ! ! D109 D(10,17,20,4) -14.2261 calculate D2E/DX2 analytically ! ! D110 D(10,17,20,5) -42.9944 calculate D2E/DX2 analytically ! ! D111 D(10,17,20,18) 90.2755 calculate D2E/DX2 analytically ! ! D112 D(10,17,20,23) -117.2581 calculate D2E/DX2 analytically ! ! D113 D(15,17,20,1) -106.9419 calculate D2E/DX2 analytically ! ! D114 D(15,17,20,4) -100.3031 calculate D2E/DX2 analytically ! ! D115 D(15,17,20,5) -129.0713 calculate D2E/DX2 analytically ! ! D116 D(15,17,20,18) 4.1985 calculate D2E/DX2 analytically ! ! D117 D(15,17,20,23) 156.665 calculate D2E/DX2 analytically ! ! D118 D(21,17,20,1) 71.8162 calculate D2E/DX2 analytically ! ! D119 D(21,17,20,4) 78.4551 calculate D2E/DX2 analytically ! ! D120 D(21,17,20,5) 49.6868 calculate D2E/DX2 analytically ! ! D121 D(21,17,20,18) -177.0433 calculate D2E/DX2 analytically ! ! D122 D(21,17,20,23) -24.5769 calculate D2E/DX2 analytically ! ! D123 D(2,18,20,1) 0.0008 calculate D2E/DX2 analytically ! ! D124 D(2,18,20,4) 25.0836 calculate D2E/DX2 analytically ! ! D125 D(2,18,20,5) 0.4866 calculate D2E/DX2 analytically ! ! D126 D(2,18,20,17) -105.8611 calculate D2E/DX2 analytically ! ! D127 D(2,18,20,23) 104.2034 calculate D2E/DX2 analytically ! ! D128 D(3,18,20,1) -25.0945 calculate D2E/DX2 analytically ! ! D129 D(3,18,20,4) -0.0118 calculate D2E/DX2 analytically ! ! D130 D(3,18,20,5) -24.6087 calculate D2E/DX2 analytically ! ! D131 D(3,18,20,17) -130.9564 calculate D2E/DX2 analytically ! ! D132 D(3,18,20,23) 79.108 calculate D2E/DX2 analytically ! ! D133 D(6,18,20,1) -0.4826 calculate D2E/DX2 analytically ! ! D134 D(6,18,20,4) 24.6002 calculate D2E/DX2 analytically ! ! D135 D(6,18,20,5) 0.0033 calculate D2E/DX2 analytically ! ! D136 D(6,18,20,17) -106.3444 calculate D2E/DX2 analytically ! ! D137 D(6,18,20,23) 103.72 calculate D2E/DX2 analytically ! ! D138 D(16,18,20,1) 105.8949 calculate D2E/DX2 analytically ! ! D139 D(16,18,20,4) 130.9776 calculate D2E/DX2 analytically ! ! D140 D(16,18,20,5) 106.3807 calculate D2E/DX2 analytically ! ! D141 D(16,18,20,17) 0.033 calculate D2E/DX2 analytically ! ! D142 D(16,18,20,23) -149.9025 calculate D2E/DX2 analytically ! ! D143 D(22,18,20,1) -104.3121 calculate D2E/DX2 analytically ! ! D144 D(22,18,20,4) -79.2294 calculate D2E/DX2 analytically ! ! D145 D(22,18,20,5) -103.8263 calculate D2E/DX2 analytically ! ! D146 D(22,18,20,17) 149.826 calculate D2E/DX2 analytically ! ! D147 D(22,18,20,23) -0.1096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420239 -1.367585 0.113972 2 6 0 -1.418924 1.367043 0.113199 3 6 0 -2.347563 0.701691 -0.681323 4 6 0 -2.348064 -0.701781 -0.681035 5 1 0 -1.294653 -2.442603 0.008460 6 1 0 -1.292721 2.441956 0.007483 7 1 0 -2.890720 1.239861 -1.454913 8 1 0 -2.891647 -1.239890 -1.454369 9 6 0 -1.034602 -0.779400 1.455250 10 1 0 -0.077233 -1.183437 1.795697 11 1 0 -1.777690 -1.140532 2.178318 12 6 0 -1.034607 0.779090 1.455035 13 1 0 -1.778583 1.140342 2.177112 14 1 0 -0.077566 1.183056 1.796422 15 8 0 2.032298 0.000332 0.394855 16 6 0 1.476841 1.138893 -0.201205 17 6 0 1.477093 -1.138468 -0.201566 18 6 0 0.396370 0.699198 -1.111428 19 8 0 1.869074 2.243132 0.067048 20 6 0 0.397007 -0.698828 -1.111897 21 8 0 1.869630 -2.242549 0.066876 22 1 0 0.103056 1.339976 -1.930004 23 1 0 0.102760 -1.339513 -1.930202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734628 0.000000 3 C 2.402983 1.391520 0.000000 4 C 1.391470 2.402944 1.403472 0.000000 5 H 1.087460 3.813111 3.386888 2.148381 0.000000 6 H 3.813162 1.087448 2.148411 3.386870 4.884560 7 H 3.379717 2.154376 1.087698 2.159476 4.271936 8 H 2.154307 3.379687 2.159483 1.087699 2.477252 9 C 1.514498 2.560472 2.912463 2.508968 2.219701 10 H 2.160041 3.337046 3.852757 3.394535 2.502364 11 H 2.107332 3.268235 3.449070 2.948513 2.576237 12 C 2.560347 1.514566 2.508758 2.912206 3.541117 13 H 3.267209 2.107246 2.947338 3.447714 4.216009 14 H 3.337541 2.160169 3.394675 3.852995 4.221790 15 O 3.724258 3.722655 4.564345 4.564874 4.145580 16 C 3.843805 2.921704 3.879139 4.271793 4.533458 17 C 2.923455 3.842339 4.271340 3.879744 3.070415 18 C 3.012186 2.289328 2.777439 3.111254 3.739602 19 O 4.884573 3.403027 4.551497 5.197730 5.654088 20 C 2.291805 3.011028 3.111192 2.778681 2.675381 21 O 3.404558 4.883225 5.197410 4.552173 3.171138 22 H 3.718757 2.547908 2.823499 3.425885 4.474275 23 H 2.549306 3.717050 3.424953 2.823768 2.632106 6 7 8 9 10 6 H 0.000000 7 H 2.477344 0.000000 8 H 4.271952 2.479752 0.000000 9 C 3.541156 3.998954 3.482319 0.000000 10 H 4.221208 4.935033 4.299656 1.093483 0.000000 11 H 4.216864 4.483913 3.800945 1.097918 1.743500 12 C 2.219719 3.482135 3.998689 1.558490 2.210006 13 H 2.576345 3.799784 4.482418 2.181743 2.905170 14 H 2.502345 4.299795 4.935318 2.209875 2.366493 15 O 4.143348 5.403163 5.403981 3.337408 2.795315 16 C 3.067898 4.545059 5.129591 3.568057 3.434528 17 C 4.531557 5.128851 4.545952 3.030277 2.531208 18 C 2.672489 3.348919 3.832587 3.289646 3.495711 19 O 3.168600 5.096916 6.091848 4.415216 4.303221 20 C 3.738010 3.832143 3.350414 2.940449 2.985608 21 O 5.652307 6.091301 5.097967 3.535951 2.810839 22 H 2.629907 3.032890 3.981229 4.152826 4.503440 23 H 4.472304 3.979949 3.033614 3.615053 3.733509 11 12 13 14 15 11 H 0.000000 12 C 2.181802 0.000000 13 H 2.280874 1.097907 0.000000 14 H 2.904364 1.093463 1.743619 0.000000 15 O 4.358706 3.337117 4.358770 2.795488 0.000000 16 C 4.631401 3.029844 4.031647 2.531531 1.400051 17 C 4.032054 3.567911 4.631469 3.434879 1.400298 18 C 4.351273 2.939526 3.967308 2.985688 2.331000 19 O 5.404214 3.535716 4.355906 2.811388 2.272499 20 C 3.968617 3.289818 4.351244 3.496431 2.330945 21 O 4.356095 4.414961 5.404304 4.303217 2.272564 22 H 5.154458 3.614880 4.522038 3.734100 3.304783 23 H 4.522789 4.152338 5.153559 4.503732 3.305176 16 17 18 19 20 16 C 0.000000 17 C 2.277361 0.000000 18 C 1.479613 2.317936 0.000000 19 O 1.202144 3.414824 2.437497 0.000000 20 C 2.317891 1.479382 1.398027 3.494570 0.000000 21 O 3.414718 1.202141 3.494678 4.485681 2.437458 22 H 2.217310 3.319362 1.080137 2.814734 2.216401 23 H 3.319642 2.217519 2.216515 4.465895 1.080130 21 22 23 21 O 0.000000 22 H 4.465737 0.000000 23 H 2.815249 2.679490 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 1.412515 1.367136 0.099915 2 6 0 1.410186 -1.367491 0.099483 3 6 0 2.333132 -0.702577 -0.702009 4 6 0 2.334153 0.700895 -0.701894 5 1 0 1.286544 2.442188 -0.004790 6 1 0 1.282803 -2.442370 -0.005161 7 1 0 2.870317 -1.241039 -1.479555 8 1 0 2.872163 1.238712 -1.479318 9 6 0 1.036654 0.779252 1.444097 10 1 0 0.081995 1.183684 1.791611 11 1 0 1.785236 1.140196 2.161571 12 6 0 1.036083 -0.779238 1.444070 13 1 0 1.785279 -1.140679 2.160635 14 1 0 0.081461 -1.182809 1.792620 15 8 0 -2.038340 0.000529 0.406651 16 6 0 -1.487754 -1.138307 -0.193389 17 6 0 -1.487169 1.139053 -0.194024 18 6 0 -0.413926 -0.699120 -1.111682 19 8 0 -1.878387 -2.242370 0.077909 20 6 0 -0.414050 0.698907 -1.112315 21 8 0 -1.877290 2.243311 0.077199 22 1 0 -0.126948 -1.340103 -1.932340 23 1 0 -0.125666 1.339386 -1.932865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959998 0.8569264 0.6600939 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0374752458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274986027. SCF Done: E(RB3LYP) = -612.679310198 A.U. after 1 cycles Convg = 0.4945D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.27D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.69D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-03 1.93D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-05 5.22D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.10D-12 4.02D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.27D-15 1.12D-08. Inverted reduced A of dimension 413 with in-core refinement. Isotropic polarizability for W= 0.000000 111.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20309 -19.15159 -19.15157 -10.32740 -10.32738 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21124 Alpha occ. eigenvalues -- -10.21072 -10.20927 -10.20910 -1.12479 -1.06179 Alpha occ. eigenvalues -- -1.02264 -0.87010 -0.81600 -0.76800 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62134 -0.61583 -0.57092 Alpha occ. eigenvalues -- -0.53390 -0.50641 -0.50302 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45488 -0.44229 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40826 -0.39232 -0.37158 -0.36850 Alpha occ. eigenvalues -- -0.35458 -0.34486 -0.31898 -0.29989 -0.27461 Alpha occ. eigenvalues -- -0.26314 -0.24210 Alpha virt. eigenvalues -- -0.07845 -0.05189 0.03427 0.04520 0.07075 Alpha virt. eigenvalues -- 0.09416 0.09946 0.11363 0.12200 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15046 0.17171 0.17414 0.18641 Alpha virt. eigenvalues -- 0.19725 0.21328 0.21429 0.22499 0.24406 Alpha virt. eigenvalues -- 0.27113 0.27925 0.32356 0.32748 0.39002 Alpha virt. eigenvalues -- 0.40193 0.42379 0.44866 0.45746 0.46690 Alpha virt. eigenvalues -- 0.49415 0.51158 0.52319 0.53599 0.54190 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58953 0.60041 0.60811 Alpha virt. eigenvalues -- 0.61599 0.63698 0.64176 0.64839 0.67733 Alpha virt. eigenvalues -- 0.69906 0.69956 0.73255 0.76272 0.76481 Alpha virt. eigenvalues -- 0.77479 0.79634 0.80067 0.80873 0.82090 Alpha virt. eigenvalues -- 0.82576 0.83833 0.84030 0.85374 0.86171 Alpha virt. eigenvalues -- 0.86515 0.88683 0.89327 0.91085 0.93359 Alpha virt. eigenvalues -- 0.94490 0.97548 0.98499 0.99950 1.00621 Alpha virt. eigenvalues -- 1.03212 1.07030 1.07671 1.10046 1.10325 Alpha virt. eigenvalues -- 1.13299 1.16419 1.17520 1.21539 1.22885 Alpha virt. eigenvalues -- 1.24055 1.27555 1.33222 1.35521 1.38809 Alpha virt. eigenvalues -- 1.38880 1.39759 1.43744 1.47148 1.47352 Alpha virt. eigenvalues -- 1.48107 1.50615 1.51625 1.60105 1.62393 Alpha virt. eigenvalues -- 1.68561 1.70737 1.71610 1.73475 1.76192 Alpha virt. eigenvalues -- 1.77175 1.78496 1.80423 1.80939 1.83282 Alpha virt. eigenvalues -- 1.84619 1.85148 1.85174 1.87082 1.89810 Alpha virt. eigenvalues -- 1.94842 1.95130 1.95986 1.98218 1.98744 Alpha virt. eigenvalues -- 2.04117 2.04606 2.06690 2.09129 2.09826 Alpha virt. eigenvalues -- 2.14577 2.15925 2.22475 2.22914 2.25714 Alpha virt. eigenvalues -- 2.25846 2.28470 2.29238 2.30816 2.36265 Alpha virt. eigenvalues -- 2.36524 2.40350 2.42322 2.44827 2.50049 Alpha virt. eigenvalues -- 2.52768 2.55782 2.58293 2.62655 2.64353 Alpha virt. eigenvalues -- 2.65698 2.65988 2.67472 2.69465 2.70044 Alpha virt. eigenvalues -- 2.72295 2.81540 2.82330 2.90348 2.91235 Alpha virt. eigenvalues -- 2.99693 3.02460 3.09357 3.14507 3.23545 Alpha virt. eigenvalues -- 4.04668 4.11110 4.12054 4.20152 4.29004 Alpha virt. eigenvalues -- 4.29759 4.37603 4.39929 4.48809 4.55199 Alpha virt. eigenvalues -- 4.58699 4.73775 4.97350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979666 -0.022543 -0.039102 0.538908 0.364989 0.000206 2 C -0.022543 4.980102 0.538687 -0.039106 0.000205 0.364979 3 C -0.039102 0.538687 4.899184 0.514848 0.006557 -0.039220 4 C 0.538908 -0.039106 0.514848 4.898858 -0.039230 0.006560 5 H 0.364989 0.000205 0.006557 -0.039230 0.562657 -0.000003 6 H 0.000206 0.364979 -0.039220 0.006560 -0.000003 0.562655 7 H 0.005576 -0.048896 0.370489 -0.047976 -0.000125 -0.006817 8 H -0.048888 0.005576 -0.047986 0.370486 -0.006817 -0.000125 9 C 0.381320 -0.033508 -0.029369 -0.031815 -0.045504 0.004804 10 H -0.031108 0.001454 0.000809 0.003526 -0.000899 -0.000129 11 H -0.038415 0.001986 0.001710 -0.006105 -0.000804 -0.000103 12 C -0.033524 0.381298 -0.031822 -0.029357 0.004804 -0.045492 13 H 0.001978 -0.038424 -0.006122 0.001717 -0.000103 -0.000806 14 H 0.001461 -0.031112 0.003532 0.000808 -0.000128 -0.000901 15 O -0.001325 -0.001335 -0.000003 -0.000003 0.000042 0.000042 16 C -0.000145 -0.001983 0.000641 0.000412 -0.000007 -0.000332 17 C -0.001950 -0.000148 0.000410 0.000630 -0.000327 -0.000007 18 C -0.016512 0.099156 -0.010303 -0.028492 0.001318 -0.011860 19 O 0.000013 -0.000618 0.000156 0.000003 0.000000 0.002167 20 C 0.098913 -0.016570 -0.028525 -0.010180 -0.011775 0.001330 21 O -0.000622 0.000013 0.000003 0.000155 0.002147 0.000000 22 H 0.000918 -0.010283 -0.004778 -0.000012 -0.000033 -0.000689 23 H -0.010187 0.000916 -0.000011 -0.004737 -0.000681 -0.000033 7 8 9 10 11 12 1 C 0.005576 -0.048888 0.381320 -0.031108 -0.038415 -0.033524 2 C -0.048896 0.005576 -0.033508 0.001454 0.001986 0.381298 3 C 0.370489 -0.047986 -0.029369 0.000809 0.001710 -0.031822 4 C -0.047976 0.370486 -0.031815 0.003526 -0.006105 -0.029357 5 H -0.000125 -0.006817 -0.045504 -0.000899 -0.000804 0.004804 6 H -0.006817 -0.000125 0.004804 -0.000129 -0.000103 -0.045492 7 H 0.585924 -0.006810 -0.000144 0.000013 -0.000004 0.005150 8 H -0.006810 0.585933 0.005150 -0.000168 -0.000046 -0.000145 9 C -0.000144 0.005150 5.081095 0.360089 0.376848 0.321482 10 H 0.000013 -0.000168 0.360089 0.544592 -0.035957 -0.026265 11 H -0.000004 -0.000046 0.376848 -0.035957 0.572296 -0.032837 12 C 0.005150 -0.000145 0.321482 -0.026265 -0.032837 5.081038 13 H -0.000045 -0.000004 -0.032836 0.003831 -0.012211 0.376853 14 H -0.000168 0.000013 -0.026275 -0.008528 0.003825 0.360135 15 O 0.000000 0.000000 0.001200 0.000005 0.000039 0.001216 16 C -0.000021 0.000006 0.000600 -0.000189 -0.000058 -0.004086 17 C 0.000006 -0.000021 -0.004077 0.007934 0.000186 0.000607 18 C 0.000789 -0.000160 -0.009491 0.000912 0.000119 -0.004639 19 O -0.000001 0.000000 0.000025 -0.000013 -0.000001 -0.003687 20 C -0.000162 0.000788 -0.004570 -0.008236 0.001863 -0.009522 21 O 0.000000 -0.000001 -0.003685 0.004244 -0.000021 0.000024 22 H 0.000776 -0.000002 0.000097 -0.000022 0.000005 0.000910 23 H -0.000002 0.000774 0.000901 0.000150 -0.000035 0.000097 13 14 15 16 17 18 1 C 0.001978 0.001461 -0.001325 -0.000145 -0.001950 -0.016512 2 C -0.038424 -0.031112 -0.001335 -0.001983 -0.000148 0.099156 3 C -0.006122 0.003532 -0.000003 0.000641 0.000410 -0.010303 4 C 0.001717 0.000808 -0.000003 0.000412 0.000630 -0.028492 5 H -0.000103 -0.000128 0.000042 -0.000007 -0.000327 0.001318 6 H -0.000806 -0.000901 0.000042 -0.000332 -0.000007 -0.011860 7 H -0.000045 -0.000168 0.000000 -0.000021 0.000006 0.000789 8 H -0.000004 0.000013 0.000000 0.000006 -0.000021 -0.000160 9 C -0.032836 -0.026275 0.001200 0.000600 -0.004077 -0.009491 10 H 0.003831 -0.008528 0.000005 -0.000189 0.007934 0.000912 11 H -0.012211 0.003825 0.000039 -0.000058 0.000186 0.000119 12 C 0.376853 0.360135 0.001216 -0.004086 0.000607 -0.004639 13 H 0.572284 -0.035929 0.000039 0.000185 -0.000058 0.001870 14 H -0.035929 0.544548 0.000000 0.007941 -0.000189 -0.008214 15 O 0.000039 0.000000 8.375839 0.209313 0.209174 -0.098239 16 C 0.000185 0.007941 0.209313 4.324035 -0.024571 0.327178 17 C -0.000058 -0.000189 0.209174 -0.024571 4.323872 -0.029140 18 C 0.001870 -0.008214 -0.098239 0.327178 -0.029140 5.385687 19 O -0.000021 0.004227 -0.063830 0.590949 -0.000008 -0.074068 20 C 0.000119 0.000912 -0.098235 -0.029134 0.327512 0.356923 21 O -0.000001 -0.000013 -0.063833 -0.000008 0.590982 0.003830 22 H -0.000036 0.000150 0.002656 -0.029710 0.004088 0.365865 23 H 0.000005 -0.000021 0.002655 0.004090 -0.029697 -0.031285 19 20 21 22 23 1 C 0.000013 0.098913 -0.000622 0.000918 -0.010187 2 C -0.000618 -0.016570 0.000013 -0.010283 0.000916 3 C 0.000156 -0.028525 0.000003 -0.004778 -0.000011 4 C 0.000003 -0.010180 0.000155 -0.000012 -0.004737 5 H 0.000000 -0.011775 0.002147 -0.000033 -0.000681 6 H 0.002167 0.001330 0.000000 -0.000689 -0.000033 7 H -0.000001 -0.000162 0.000000 0.000776 -0.000002 8 H 0.000000 0.000788 -0.000001 -0.000002 0.000774 9 C 0.000025 -0.004570 -0.003685 0.000097 0.000901 10 H -0.000013 -0.008236 0.004244 -0.000022 0.000150 11 H -0.000001 0.001863 -0.000021 0.000005 -0.000035 12 C -0.003687 -0.009522 0.000024 0.000910 0.000097 13 H -0.000021 0.000119 -0.000001 -0.000036 0.000005 14 H 0.004227 0.000912 -0.000013 0.000150 -0.000021 15 O -0.063830 -0.098235 -0.063833 0.002656 0.002655 16 C 0.590949 -0.029134 -0.000008 -0.029710 0.004090 17 C -0.000008 0.327512 0.590982 0.004088 -0.029697 18 C -0.074068 0.356923 0.003830 0.365865 -0.031285 19 O 7.998374 0.003831 -0.000030 0.000195 -0.000034 20 C 0.003831 5.385224 -0.074048 -0.031276 0.365858 21 O -0.000030 -0.074048 7.998356 -0.000034 0.000188 22 H 0.000195 -0.031276 -0.000034 0.528306 -0.002776 23 H -0.000034 0.365858 0.000188 -0.002776 0.528241 Mulliken atomic charges: 1 1 C -0.129627 2 C -0.129846 3 C -0.099786 4 C -0.099895 5 H 0.163718 6 H 0.163774 7 H 0.142448 8 H 0.142446 9 C -0.312337 10 H 0.183955 11 H 0.167721 12 C -0.312239 13 H 0.167716 14 H 0.183926 15 O -0.475415 16 C 0.624895 17 C 0.624795 18 C -0.221244 19 O -0.457628 20 C -0.221042 21 O -0.457645 22 H 0.175686 23 H 0.175625 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034090 2 C 0.033927 3 C 0.042662 4 C 0.042550 9 C 0.039340 12 C 0.039403 15 O -0.475415 16 C 0.624895 17 C 0.624795 18 C -0.045559 19 O -0.457628 20 C -0.045417 21 O -0.457645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.073492 2 C 0.072511 3 C -0.068306 4 C -0.068535 5 H 0.003886 6 H 0.004030 7 H 0.031985 8 H 0.031946 9 C 0.047725 10 H 0.012456 11 H -0.011317 12 C 0.048010 13 H -0.011352 14 H 0.012397 15 O -0.751586 16 C 1.096832 17 C 1.097565 18 C -0.129039 19 O -0.700527 20 C -0.130765 21 O -0.700749 22 H 0.019518 23 H 0.019823 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077378 2 C 0.076541 3 C -0.036321 4 C -0.036589 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.048864 10 H 0.000000 11 H 0.000000 12 C 0.049055 13 H 0.000000 14 H 0.000000 15 O -0.751586 16 C 1.096832 17 C 1.097565 18 C -0.109521 19 O -0.700527 20 C -0.110942 21 O -0.700749 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1898.9306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3076 Y= -0.0020 Z= -1.6309 Tot= 5.5525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4289 YY= -81.7957 ZZ= -68.4258 XY= 0.0038 XZ= 1.7990 YZ= 0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5789 ZZ= 8.7910 XY= 0.0038 XZ= 1.7990 YZ= 0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6569 YYY= -0.0158 ZZZ= 0.8749 XYY= 26.9272 XXY= 0.0189 XXZ= -10.7947 XZZ= -0.2165 YZZ= -0.0004 YYZ= -4.1026 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1251.3225 YYYY= -845.0361 ZZZZ= -410.7456 XXXY= -0.0053 XXXZ= -8.1968 YYYX= 0.0442 YYYZ= 0.0247 ZZZX= -4.2236 ZZZY= 0.0029 XXYY= -374.9858 XXZZ= -253.7596 YYZZ= -189.1782 XXYZ= 0.0084 YYXZ= -0.9358 ZZXY= 0.0021 N-N= 8.140374752458D+02 E-N=-3.055426435400D+03 KE= 6.071030157300D+02 Exact polarizability: 125.267 -0.009 122.762 -4.420 0.010 86.842 Approx polarizability: 224.975 -0.069 242.601 -7.555 0.028 134.514 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.8114 -13.4360 -11.3255 0.0005 0.0008 0.0010 Low frequencies --- 5.2264 52.9911 108.8685 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.8113 52.8722 108.8641 Red. masses -- 7.7801 4.6130 5.9166 Frc consts -- 0.9233 0.0076 0.0413 IR Inten -- 5.5578 0.4087 0.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.17 0.11 0.04 -0.11 0.26 0.02 0.11 2 6 0.33 -0.09 0.17 -0.11 0.04 0.11 -0.26 0.02 -0.11 3 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 4 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 0.12 -0.09 0.05 5 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 6 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 7 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 8 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 9 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 10 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.04 11 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 12 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 13 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 14 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.04 15 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 16 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 17 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 18 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 19 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 20 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 21 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 22 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.02 0.13 -0.05 23 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.02 0.13 0.05 4 5 6 A A A Frequencies -- 135.4227 161.7760 181.3493 Red. masses -- 8.0028 6.4265 13.9345 Frc consts -- 0.0865 0.0991 0.2700 IR Inten -- 5.6962 0.2086 1.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 2 6 0.16 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 3 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 6 1 0.17 -0.01 0.05 -0.16 0.14 -0.17 -0.05 -0.01 0.01 7 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 8 1 0.02 0.00 -0.10 0.12 0.16 0.13 -0.04 0.00 0.04 9 6 0.25 0.00 0.05 -0.01 0.06 0.06 -0.11 0.00 0.00 10 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 11 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 12 6 0.25 0.00 0.05 0.01 0.06 -0.06 -0.11 0.00 0.00 13 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 14 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 15 8 -0.14 0.00 0.00 0.00 -0.05 0.00 0.58 0.00 0.52 16 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.11 0.01 0.05 17 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.11 -0.01 0.05 18 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 19 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 20 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 21 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 22 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 23 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 7 8 9 A A A Frequencies -- 222.8767 237.7938 364.1229 Red. masses -- 1.8676 3.7403 3.1235 Frc consts -- 0.0547 0.1246 0.2440 IR Inten -- 0.0023 2.1464 3.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 2 6 0.02 0.02 -0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 0.04 0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 4 6 -0.04 0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 1 -0.07 0.01 0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 6 1 0.07 0.01 -0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 7 1 0.09 0.06 0.06 0.40 0.00 0.20 0.22 0.01 0.22 8 1 -0.09 0.06 -0.06 0.40 0.00 0.20 0.22 -0.01 0.22 9 6 0.16 -0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 10 1 0.32 0.14 0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 11 1 0.41 -0.22 -0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 12 6 -0.16 -0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 13 1 -0.41 -0.22 0.10 -0.22 0.01 -0.03 0.32 0.00 -0.15 14 1 -0.32 0.14 -0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 15 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 16 6 -0.01 -0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 17 6 0.01 -0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 18 6 -0.02 -0.02 -0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 19 8 0.00 -0.01 0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 20 6 0.02 -0.02 0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 21 8 0.00 -0.01 -0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 22 1 -0.02 -0.02 -0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 23 1 0.02 -0.02 0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8398 414.4327 528.0214 Red. masses -- 9.8408 5.9076 3.6683 Frc consts -- 0.9597 0.5978 0.6026 IR Inten -- 7.9809 0.1932 0.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.05 0.02 -0.02 -0.03 0.01 -0.01 0.14 2 6 0.06 0.00 0.05 -0.02 -0.02 0.03 -0.01 -0.01 -0.14 3 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 -0.13 0.03 4 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 -0.13 -0.03 5 1 0.12 0.01 0.10 -0.07 -0.03 0.01 0.03 -0.03 -0.07 6 1 0.12 -0.01 0.10 0.07 -0.03 -0.01 -0.03 -0.03 0.07 7 1 -0.18 -0.01 -0.15 0.14 -0.04 0.18 0.48 -0.07 0.18 8 1 -0.18 0.01 -0.15 -0.15 -0.04 -0.18 -0.48 -0.07 -0.18 9 6 -0.04 0.00 0.03 0.03 -0.10 -0.04 -0.03 0.12 0.14 10 1 -0.08 0.00 -0.08 0.06 -0.06 0.00 -0.09 0.06 0.06 11 1 -0.12 0.01 0.11 0.08 -0.12 -0.08 -0.12 0.08 0.26 12 6 -0.04 0.00 0.03 -0.03 -0.10 0.04 0.03 0.12 -0.14 13 1 -0.12 -0.01 0.11 -0.08 -0.12 0.08 0.12 0.08 -0.26 14 1 -0.08 0.00 -0.08 -0.07 -0.06 0.00 0.09 0.06 -0.06 15 8 0.21 0.00 -0.23 0.00 0.05 0.00 0.00 0.01 0.00 16 6 0.07 0.02 -0.10 0.13 0.07 0.11 0.01 0.01 -0.02 17 6 0.07 -0.02 -0.10 -0.13 0.07 -0.11 -0.01 0.01 0.02 18 6 0.17 -0.03 -0.09 0.26 -0.02 0.26 0.02 -0.01 -0.01 19 8 -0.26 0.23 0.26 0.03 0.05 -0.13 0.01 0.01 0.00 20 6 0.18 0.03 -0.09 -0.26 -0.02 -0.26 -0.02 -0.01 0.01 21 8 -0.26 -0.23 0.26 -0.03 0.05 0.13 -0.01 0.01 0.00 22 1 0.24 0.01 -0.11 0.22 -0.15 0.34 -0.03 0.02 -0.06 23 1 0.24 -0.01 -0.10 -0.22 -0.15 -0.35 0.03 0.02 0.06 13 14 15 A A A Frequencies -- 559.1236 592.3572 601.4459 Red. masses -- 3.5208 6.2071 4.8697 Frc consts -- 0.6485 1.2832 1.0379 IR Inten -- 0.1455 0.1977 10.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.02 -0.01 0.33 -0.02 0.05 0.02 0.01 2 6 -0.13 0.06 0.02 -0.01 -0.33 -0.02 -0.05 0.02 -0.01 3 6 0.07 0.08 0.21 -0.15 -0.03 0.18 0.02 0.04 0.07 4 6 -0.07 0.08 -0.21 -0.15 0.03 0.18 -0.02 0.04 -0.07 5 1 0.00 0.05 0.07 -0.04 0.32 -0.09 -0.04 0.01 0.00 6 1 0.00 0.05 -0.07 -0.04 -0.32 -0.09 0.05 0.01 0.00 7 1 0.21 -0.04 0.39 -0.04 0.22 0.08 0.10 0.00 0.16 8 1 -0.21 -0.04 -0.39 -0.04 -0.22 0.08 -0.10 0.00 -0.16 9 6 0.01 -0.11 -0.08 0.06 0.06 -0.20 0.01 -0.03 -0.01 10 1 -0.06 -0.12 -0.27 0.10 -0.04 0.03 -0.03 -0.03 -0.10 11 1 -0.18 -0.06 0.09 0.14 -0.12 -0.20 -0.07 -0.01 0.07 12 6 -0.01 -0.11 0.08 0.06 -0.06 -0.20 -0.01 -0.02 0.01 13 1 0.17 -0.07 -0.09 0.14 0.12 -0.20 0.07 -0.01 -0.06 14 1 0.06 -0.12 0.27 0.10 0.04 0.03 0.03 -0.03 0.10 15 8 0.00 -0.05 0.00 -0.04 0.00 -0.02 0.00 0.13 0.00 16 6 -0.03 -0.04 -0.06 0.06 0.07 0.05 -0.15 0.11 0.10 17 6 0.03 -0.04 0.06 0.06 -0.07 0.05 0.15 0.11 -0.10 18 6 0.00 0.06 -0.06 0.05 0.02 0.04 -0.21 -0.12 0.04 19 8 -0.04 0.00 0.06 0.00 0.09 -0.02 0.14 -0.06 -0.12 20 6 0.00 0.06 0.06 0.05 -0.02 0.04 0.21 -0.12 -0.04 21 8 0.04 0.00 -0.06 0.00 -0.09 -0.02 -0.14 -0.06 0.12 22 1 0.04 0.16 -0.13 0.07 -0.02 0.09 -0.40 -0.32 0.13 23 1 -0.04 0.16 0.13 0.08 0.02 0.09 0.40 -0.33 -0.13 16 17 18 A A A Frequencies -- 627.5595 708.5479 732.5391 Red. masses -- 9.7057 7.9230 5.8533 Frc consts -- 2.2521 2.3436 1.8506 IR Inten -- 3.0408 26.6367 5.2700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.01 0.03 -0.01 -0.01 0.00 -0.04 -0.01 2 6 -0.02 0.13 -0.01 -0.03 -0.01 0.01 0.00 0.04 -0.01 3 6 0.06 0.00 -0.03 -0.05 0.04 0.01 0.04 -0.01 0.02 4 6 0.06 0.00 -0.04 0.05 0.04 -0.01 0.04 0.01 0.02 5 1 -0.13 -0.14 -0.05 -0.15 -0.04 -0.08 -0.23 -0.08 -0.15 6 1 -0.13 0.14 -0.05 0.16 -0.04 0.08 -0.23 0.08 -0.15 7 1 -0.04 -0.07 -0.05 -0.07 0.01 0.01 -0.23 0.01 -0.18 8 1 -0.04 0.07 -0.05 0.07 0.01 -0.01 -0.23 -0.01 -0.18 9 6 -0.02 -0.02 0.06 0.01 0.00 -0.01 -0.03 0.01 0.02 10 1 -0.01 0.05 0.03 -0.02 0.00 -0.09 0.01 0.06 0.06 11 1 -0.01 0.03 0.03 -0.06 0.01 0.05 0.02 -0.03 -0.02 12 6 -0.02 0.02 0.07 -0.01 0.00 0.01 -0.03 -0.01 0.02 13 1 0.00 -0.03 0.03 0.06 0.01 -0.05 0.02 0.03 -0.02 14 1 -0.01 -0.05 0.03 0.02 0.00 0.09 0.01 -0.06 0.06 15 8 -0.21 0.00 0.12 0.00 0.11 0.00 -0.07 0.00 -0.19 16 6 0.03 0.35 0.07 0.09 0.04 -0.28 0.28 -0.07 0.28 17 6 0.03 -0.35 0.07 -0.09 0.04 0.28 0.28 0.07 0.28 18 6 0.00 0.05 -0.06 0.13 -0.35 -0.15 -0.06 0.02 -0.07 19 8 0.10 0.36 -0.08 0.10 0.17 -0.01 -0.09 -0.03 -0.05 20 6 0.00 -0.05 -0.06 -0.13 -0.35 0.15 -0.06 -0.02 -0.07 21 8 0.10 -0.36 -0.08 -0.10 0.17 0.01 -0.09 0.03 -0.05 22 1 -0.25 -0.22 0.07 -0.01 -0.28 -0.26 -0.30 0.01 -0.15 23 1 -0.25 0.22 0.07 0.01 -0.28 0.26 -0.30 -0.01 -0.15 19 20 21 A A A Frequencies -- 744.2828 765.0988 827.1104 Red. masses -- 1.2008 7.0279 1.3142 Frc consts -- 0.3919 2.4239 0.5297 IR Inten -- 54.4170 5.7424 9.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.06 -0.03 2 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.06 -0.03 3 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.01 0.00 0.00 4 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.01 0.00 0.00 5 1 0.38 0.09 0.24 -0.14 -0.05 -0.05 -0.02 0.06 -0.08 6 1 0.37 -0.09 0.23 0.15 -0.05 0.05 -0.02 -0.06 -0.08 7 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.07 -0.07 8 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.07 -0.07 9 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.04 0.06 10 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.22 -0.21 11 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 -0.24 0.28 0.25 12 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.04 0.06 13 1 0.04 0.01 -0.03 0.06 0.00 -0.12 -0.24 -0.28 0.25 14 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.22 -0.21 15 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.03 0.00 0.03 0.36 -0.04 0.27 -0.01 0.00 -0.01 17 6 0.03 0.00 0.03 -0.36 -0.04 -0.26 -0.01 0.00 -0.01 18 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.19 0.02 -0.02 -0.01 19 8 0.00 0.00 -0.01 -0.07 0.05 -0.08 0.00 0.00 0.00 20 6 -0.01 0.01 -0.02 0.12 -0.03 0.19 0.02 0.02 -0.01 21 8 0.00 0.00 -0.01 0.07 0.05 0.07 0.00 0.00 0.00 22 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.32 0.08 -0.22 23 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.32 -0.08 -0.22 22 23 24 A A A Frequencies -- 838.0695 838.6898 873.7388 Red. masses -- 2.4949 1.6060 1.4949 Frc consts -- 1.0324 0.6656 0.6724 IR Inten -- 0.5415 0.6178 8.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.06 -0.02 0.08 -0.01 0.01 -0.02 0.04 2 6 0.03 -0.10 -0.06 0.02 0.08 0.01 0.01 0.02 0.04 3 6 0.04 0.00 -0.05 0.10 -0.04 0.01 0.02 0.01 0.04 4 6 0.06 0.01 -0.05 -0.09 -0.04 -0.02 0.02 -0.01 0.04 5 1 -0.02 0.07 -0.28 0.50 0.17 0.25 0.17 0.01 0.15 6 1 0.04 -0.09 -0.25 -0.50 0.17 -0.27 0.17 -0.01 0.16 7 1 0.03 0.04 -0.09 -0.16 0.01 -0.20 -0.28 0.04 -0.19 8 1 0.01 -0.04 -0.12 0.16 0.01 0.19 -0.28 -0.04 -0.19 9 6 -0.10 0.16 0.12 -0.03 -0.02 -0.04 -0.02 -0.03 -0.04 10 1 0.08 0.43 0.31 0.02 -0.01 0.11 0.08 0.10 0.08 11 1 0.18 -0.12 -0.03 0.08 -0.04 -0.15 0.11 -0.18 -0.12 12 6 -0.10 -0.16 0.12 0.03 -0.03 0.05 -0.02 0.03 -0.05 13 1 0.19 0.13 -0.04 -0.06 -0.03 0.14 0.11 0.18 -0.12 14 1 0.08 -0.42 0.32 -0.02 -0.04 -0.09 0.08 -0.10 0.08 15 8 0.00 0.00 0.01 0.00 0.04 0.00 -0.05 0.00 0.06 16 6 -0.02 0.00 -0.02 0.04 -0.02 0.00 -0.03 -0.01 -0.02 17 6 -0.02 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.01 -0.02 18 6 0.01 0.00 0.01 -0.04 -0.03 -0.03 0.08 -0.02 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 20 6 0.01 0.00 0.00 0.04 -0.03 0.03 0.08 0.02 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 22 1 -0.05 0.04 -0.05 0.10 -0.08 0.06 -0.35 0.10 -0.30 23 1 -0.04 -0.03 -0.04 -0.11 -0.09 -0.07 -0.35 -0.10 -0.31 25 26 27 A A A Frequencies -- 893.1957 897.8023 910.4845 Red. masses -- 3.6417 3.8592 2.7030 Frc consts -- 1.7118 1.8328 1.3202 IR Inten -- 2.9590 102.0854 17.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.04 -0.04 0.02 -0.10 0.08 2 6 0.01 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 6 1 0.04 0.01 0.06 0.09 0.02 0.13 0.01 -0.10 -0.19 7 1 -0.12 0.01 -0.08 -0.07 -0.13 0.10 0.14 0.21 -0.10 8 1 -0.12 -0.02 -0.09 0.08 -0.12 -0.10 -0.15 0.21 0.10 9 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 10 1 0.04 0.06 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 11 1 0.05 -0.11 -0.04 -0.08 -0.09 0.24 0.06 0.16 -0.24 12 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 13 1 0.05 0.10 -0.05 0.08 -0.10 -0.24 -0.06 0.16 0.24 14 1 0.05 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 15 8 0.20 0.01 -0.18 -0.01 0.34 0.01 0.00 0.18 0.00 16 6 -0.02 0.04 -0.05 0.04 -0.12 -0.03 -0.01 -0.05 0.01 17 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 18 6 -0.15 0.01 0.19 0.00 0.03 -0.03 0.06 0.01 -0.02 19 8 0.04 0.04 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 20 6 -0.15 -0.01 0.19 0.01 0.03 0.01 -0.06 0.01 0.02 21 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 22 1 -0.52 0.22 -0.10 0.48 -0.01 0.19 -0.16 0.18 -0.23 23 1 -0.55 -0.22 -0.11 -0.44 0.00 -0.18 0.16 0.18 0.23 28 29 30 A A A Frequencies -- 957.0350 981.0592 985.5454 Red. masses -- 1.5008 1.7818 1.3187 Frc consts -- 0.8099 1.0104 0.7547 IR Inten -- 2.8777 8.9061 1.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 2 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 4 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 5 1 -0.05 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 6 1 0.06 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 7 1 -0.12 -0.11 -0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 8 1 0.12 -0.11 0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 9 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 10 1 -0.01 -0.11 0.19 0.03 -0.04 0.05 -0.02 0.00 -0.02 11 1 0.04 -0.10 -0.03 0.04 -0.07 -0.12 -0.01 0.18 -0.03 12 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 13 1 -0.04 -0.10 0.03 -0.04 -0.06 0.11 -0.01 -0.18 -0.03 14 1 0.01 -0.11 -0.19 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 15 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 16 6 -0.03 0.00 0.04 0.01 0.00 -0.01 0.00 0.01 0.01 17 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 18 6 0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 19 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.08 -0.01 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.42 0.22 -0.38 0.05 -0.04 0.04 0.13 -0.17 0.18 23 1 0.41 0.22 0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 31 32 33 A A A Frequencies -- 1023.5415 1026.5455 1054.1578 Red. masses -- 1.6774 2.5307 1.8298 Frc consts -- 1.0354 1.5712 1.1980 IR Inten -- 3.3375 5.1188 5.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.04 0.06 -0.13 0.03 -0.08 0.02 -0.06 2 6 -0.04 0.08 -0.04 0.06 0.12 0.03 0.08 0.02 0.06 3 6 0.08 -0.05 -0.04 -0.11 0.09 0.05 0.02 -0.01 -0.05 4 6 -0.09 -0.06 0.04 -0.11 -0.09 0.05 -0.02 -0.01 0.05 5 1 -0.46 -0.02 -0.30 0.04 -0.17 -0.32 0.21 0.07 0.11 6 1 0.47 -0.01 0.28 0.02 0.17 -0.33 -0.21 0.07 -0.11 7 1 -0.19 0.03 -0.29 0.08 0.04 0.25 0.05 0.00 -0.03 8 1 0.19 0.03 0.30 0.07 -0.04 0.23 -0.05 0.00 0.03 9 6 0.05 -0.03 -0.07 0.03 0.14 -0.06 0.15 -0.01 0.01 10 1 0.03 -0.01 -0.15 0.04 0.31 -0.24 -0.04 -0.12 -0.39 11 1 -0.04 -0.03 0.02 0.01 0.14 -0.03 -0.22 0.06 0.36 12 6 -0.05 -0.03 0.07 0.04 -0.14 -0.06 -0.15 -0.01 -0.01 13 1 0.04 -0.03 -0.03 0.00 -0.14 -0.02 0.22 0.06 -0.36 14 1 -0.03 -0.02 0.14 0.04 -0.30 -0.25 0.04 -0.12 0.39 15 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 18 6 -0.03 0.01 0.00 0.02 0.02 0.01 0.02 0.00 0.03 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.03 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.08 -0.06 0.10 -0.05 0.18 -0.14 -0.20 0.03 -0.07 23 1 -0.08 -0.06 -0.10 -0.04 -0.17 -0.13 0.20 0.03 0.07 34 35 36 A A A Frequencies -- 1068.8275 1074.9679 1114.2580 Red. masses -- 1.2659 2.3360 1.7274 Frc consts -- 0.8521 1.5904 1.2636 IR Inten -- 8.9960 17.9453 0.9118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.05 -0.01 -0.06 2 6 -0.01 0.00 -0.03 0.01 0.00 0.01 0.05 0.01 -0.06 3 6 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.05 0.10 0.03 4 6 0.01 0.01 0.01 -0.01 0.00 0.02 -0.05 -0.10 0.03 5 1 0.13 0.02 0.03 0.03 0.01 -0.02 0.08 -0.04 -0.35 6 1 0.13 -0.03 0.03 -0.03 0.01 0.02 0.08 0.04 -0.35 7 1 -0.04 -0.02 -0.03 0.01 0.02 -0.04 0.14 0.44 -0.07 8 1 -0.04 0.02 -0.03 -0.01 0.02 0.04 0.14 -0.44 -0.07 9 6 -0.01 -0.02 0.02 0.03 0.00 0.00 -0.02 -0.11 0.05 10 1 -0.02 -0.09 0.06 -0.01 -0.04 -0.08 -0.01 -0.15 0.12 11 1 0.01 0.06 -0.03 -0.05 0.02 0.07 -0.01 -0.27 0.11 12 6 -0.01 0.02 0.02 -0.03 0.00 0.00 -0.02 0.11 0.05 13 1 0.01 -0.06 -0.03 0.05 0.02 -0.07 -0.01 0.27 0.11 14 1 -0.02 0.09 0.06 0.01 -0.04 0.08 -0.01 0.15 0.12 15 8 -0.03 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.03 -0.01 -0.01 -0.10 0.08 0.13 0.00 0.00 0.00 17 6 0.03 0.01 -0.01 0.10 0.08 -0.13 0.00 0.00 0.00 18 6 -0.02 0.08 0.02 0.07 -0.06 -0.13 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 20 6 -0.02 -0.08 0.02 -0.07 -0.06 0.13 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 22 1 0.30 0.56 -0.23 0.60 0.20 -0.13 -0.01 -0.02 0.01 23 1 0.29 -0.56 -0.23 -0.60 0.20 0.14 -0.01 0.02 0.01 37 38 39 A A A Frequencies -- 1181.3395 1186.5452 1233.3385 Red. masses -- 1.1875 1.0487 1.1278 Frc consts -- 0.9764 0.8699 1.0108 IR Inten -- 0.6805 2.1362 7.9337 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.05 -0.02 0.00 0.01 0.04 -0.01 0.02 2 6 -0.05 -0.03 0.05 -0.02 0.00 0.01 0.04 0.01 0.02 3 6 0.02 0.03 -0.02 0.01 0.02 -0.01 0.00 0.02 -0.01 4 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.01 5 1 0.28 -0.05 -0.46 -0.17 0.02 0.36 -0.12 -0.03 0.05 6 1 -0.28 -0.05 0.47 -0.16 -0.02 0.36 -0.12 0.03 0.05 7 1 0.17 0.36 -0.15 0.18 0.40 -0.16 0.08 0.19 -0.06 8 1 -0.16 0.35 0.15 0.18 -0.40 -0.16 0.08 -0.19 -0.07 9 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.04 0.01 0.00 10 1 -0.01 -0.05 0.04 0.05 0.27 -0.19 -0.06 -0.22 0.21 11 1 0.00 -0.11 0.04 -0.02 0.00 0.04 0.11 0.43 -0.36 12 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.04 -0.01 0.00 13 1 0.00 -0.11 -0.04 -0.02 0.00 0.04 0.11 -0.43 -0.36 14 1 0.01 -0.05 -0.04 0.05 -0.27 -0.19 -0.06 0.22 0.21 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.01 0.07 0.06 -0.02 -0.07 -0.04 0.02 23 1 0.02 -0.02 -0.01 0.07 -0.06 -0.02 -0.07 0.04 0.02 40 41 42 A A A Frequencies -- 1267.5428 1288.9422 1316.8625 Red. masses -- 7.3506 1.0896 2.0468 Frc consts -- 6.9582 1.0666 2.0913 IR Inten -- 296.9136 1.8923 7.0064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.02 0.00 0.01 -0.05 -0.02 0.10 2 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.05 0.02 0.10 3 6 0.03 0.02 -0.01 0.00 0.00 0.01 0.05 0.06 -0.05 4 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 0.05 -0.06 -0.05 5 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 0.04 -0.01 0.01 6 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 0.04 0.01 0.01 7 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 0.09 0.14 -0.09 8 1 -0.03 0.03 -0.02 -0.02 0.04 0.00 0.09 -0.14 -0.09 9 6 0.02 0.03 -0.02 0.05 0.00 0.01 0.01 0.12 -0.08 10 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 -0.08 -0.42 0.30 11 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 -0.05 -0.27 0.19 12 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 0.01 -0.12 -0.08 13 1 -0.02 0.26 0.16 -0.04 0.48 0.21 -0.05 0.28 0.19 14 1 -0.01 0.04 -0.03 0.07 -0.43 -0.16 -0.08 0.42 0.30 15 8 -0.18 0.00 0.18 0.00 0.00 0.00 0.01 0.00 -0.02 16 6 0.29 -0.17 -0.28 0.00 0.00 0.00 -0.02 0.02 0.04 17 6 0.29 0.17 -0.28 0.00 0.00 0.00 -0.02 -0.02 0.04 18 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 -0.01 -0.03 -0.02 19 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 20 6 -0.13 0.08 0.10 0.00 0.00 0.01 -0.01 0.03 -0.02 21 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.15 -0.21 0.20 -0.01 -0.03 0.02 0.12 0.08 -0.06 23 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 0.12 -0.08 -0.06 43 44 45 A A A Frequencies -- 1342.3241 1369.8535 1405.8829 Red. masses -- 1.7258 1.3205 1.5944 Frc consts -- 1.8321 1.4600 1.8567 IR Inten -- 1.3281 1.0302 2.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.04 0.04 -0.09 2 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 0.04 0.09 3 6 0.01 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.06 0.00 4 6 -0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.06 0.00 5 1 0.00 0.00 0.02 0.16 0.01 -0.29 -0.20 0.05 0.30 6 1 0.00 0.00 -0.02 -0.16 0.01 0.29 0.20 0.05 -0.30 7 1 -0.02 -0.03 0.00 -0.11 -0.24 0.09 0.20 0.38 -0.15 8 1 0.02 -0.03 0.00 0.11 -0.24 -0.09 -0.20 0.38 0.15 9 6 0.00 0.00 0.00 -0.01 -0.08 0.06 -0.03 -0.05 0.09 10 1 0.01 0.04 -0.01 0.06 0.34 -0.23 0.01 0.24 -0.14 11 1 -0.01 -0.03 0.02 0.04 0.30 -0.18 0.05 0.19 -0.11 12 6 0.00 0.00 0.00 0.01 -0.08 -0.06 0.03 -0.05 -0.09 13 1 0.01 -0.03 -0.02 -0.04 0.30 0.18 -0.05 0.19 0.11 14 1 -0.01 0.04 0.01 -0.06 0.34 0.23 -0.01 0.24 0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.10 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.10 0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 -0.58 0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 23 1 0.23 -0.58 -0.26 0.00 0.01 0.00 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1429.9969 1479.1716 1523.8546 Red. masses -- 2.9846 1.9509 1.1304 Frc consts -- 3.5958 2.5149 1.5466 IR Inten -- 19.6753 3.0615 8.9145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 2 6 0.01 0.06 -0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 -0.03 -0.07 0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 4 6 -0.03 0.07 0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 5 1 -0.03 -0.03 0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 6 1 -0.03 0.03 0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 7 1 0.07 0.10 -0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 8 1 0.07 -0.10 -0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 9 6 0.01 0.07 -0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 10 1 -0.06 -0.20 0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 11 1 -0.02 -0.23 0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 12 6 0.01 -0.07 -0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 13 1 -0.02 0.24 0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 14 1 -0.06 0.20 0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.05 0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 19 8 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.05 -0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 21 8 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.32 -0.17 0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 23 1 -0.32 0.17 0.22 -0.07 0.03 0.06 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5022 1557.3843 1589.1436 Red. masses -- 1.8676 1.6711 3.1780 Frc consts -- 2.5944 2.3880 4.7285 IR Inten -- 8.5562 0.7966 10.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 -0.02 0.05 0.03 -0.13 0.08 0.15 2 6 -0.02 -0.05 0.02 -0.02 -0.05 0.03 0.13 0.07 -0.15 3 6 0.04 0.15 -0.03 0.04 0.13 -0.03 -0.14 -0.11 0.14 4 6 0.04 -0.15 -0.03 0.04 -0.13 -0.03 0.14 -0.11 -0.14 5 1 -0.06 0.05 0.03 -0.04 0.06 0.02 0.13 0.09 -0.24 6 1 -0.06 -0.05 0.03 -0.04 -0.06 0.02 -0.13 0.09 0.23 7 1 -0.12 -0.15 0.08 -0.10 -0.13 0.06 0.09 0.42 -0.04 8 1 -0.12 0.15 0.08 -0.10 0.13 0.06 -0.09 0.42 0.04 9 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 10 1 0.23 0.24 0.31 -0.21 -0.13 -0.42 -0.09 -0.04 -0.28 11 1 -0.31 0.26 0.18 0.32 -0.15 -0.25 0.15 -0.10 -0.11 12 6 0.01 0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 13 1 -0.31 -0.26 0.18 0.32 0.15 -0.25 -0.15 -0.10 0.11 14 1 0.23 -0.24 0.31 -0.21 0.13 -0.42 0.09 -0.04 0.28 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.04 -0.03 0.08 -0.02 -0.02 0.06 -0.02 -0.01 0.00 23 1 -0.04 0.03 0.08 -0.02 0.02 0.06 0.02 -0.01 0.00 52 53 54 A A A Frequencies -- 1846.8648 1905.1956 3035.4241 Red. masses -- 12.7134 12.5300 1.0748 Frc consts -- 25.5494 26.7966 5.8345 IR Inten -- 555.1072 253.5864 11.6423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 6 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 7 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 10 1 -0.01 0.02 -0.03 -0.01 -0.03 0.02 0.11 -0.04 -0.02 11 1 0.02 0.00 -0.02 -0.01 -0.02 0.01 -0.48 -0.22 -0.45 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 13 1 -0.02 0.00 0.02 -0.01 0.02 0.01 0.48 -0.21 0.45 14 1 0.01 0.02 0.03 -0.01 0.03 0.02 -0.11 -0.04 0.02 15 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 16 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 17 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 18 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 19 8 -0.13 -0.34 0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 20 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 21 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 22 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 23 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.5952 3102.6557 3115.9696 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8788 6.1841 6.2523 IR Inten -- 28.7765 3.3958 9.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 6 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 10 1 -0.17 0.06 0.04 0.62 -0.25 -0.21 0.60 -0.24 -0.21 11 1 0.47 0.21 0.44 0.06 0.04 0.08 0.11 0.06 0.12 12 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 13 1 0.48 -0.21 0.44 -0.06 0.04 -0.07 0.11 -0.06 0.12 14 1 -0.17 -0.06 0.04 -0.61 -0.25 0.21 0.61 0.25 -0.21 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7475 3184.8407 3195.3147 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4399 6.5049 6.5731 IR Inten -- 1.0239 7.2473 15.7430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 2 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 5 1 0.03 -0.29 0.03 -0.06 0.50 -0.05 -0.08 0.63 -0.06 6 1 -0.03 -0.29 -0.03 -0.06 -0.50 -0.05 0.08 0.63 0.06 7 1 -0.32 0.32 0.46 -0.24 0.24 0.35 -0.14 0.14 0.20 8 1 0.32 0.32 -0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 61 62 63 A A A Frequencies -- 3201.8114 3266.0188 3279.1321 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8484 6.9610 IR Inten -- 13.3405 1.4651 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.02 0.04 -0.05 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.20 -0.42 -0.54 -0.20 0.42 0.53 23 1 0.00 0.00 0.00 -0.20 -0.41 0.53 -0.20 -0.42 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1508.981252106.063292734.06748 X 1.00000 0.00004 0.00016 Y -0.00004 1.00000 0.00003 Z -0.00016 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04113 0.03168 Rotational constants (GHZ): 1.19600 0.85693 0.66009 1 imaginary frequencies ignored. Zero-point vibrational energy 475979.8 (Joules/Mol) 113.76190 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.07 156.63 194.84 232.76 260.92 (Kelvin) 320.67 342.13 523.89 585.35 596.28 759.70 804.45 852.27 865.35 902.92 1019.44 1053.96 1070.86 1100.81 1190.03 1205.79 1206.69 1257.11 1285.11 1291.74 1309.98 1376.96 1411.52 1417.98 1472.65 1476.97 1516.70 1537.80 1546.64 1603.17 1699.68 1707.17 1774.50 1823.71 1854.50 1894.67 1931.30 1970.91 2022.75 2057.44 2128.20 2192.48 2209.24 2240.73 2286.42 2657.22 2741.15 4367.29 4392.00 4464.02 4483.18 4566.31 4582.27 4597.34 4606.69 4699.07 4717.93 Zero-point correction= 0.181291 (Hartree/Particle) Thermal correction to Energy= 0.191645 Thermal correction to Enthalpy= 0.192589 Thermal correction to Gibbs Free Energy= 0.145028 Sum of electronic and zero-point Energies= -612.498019 Sum of electronic and thermal Energies= -612.487665 Sum of electronic and thermal Enthalpies= -612.486721 Sum of electronic and thermal Free Energies= -612.534282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.259 40.808 100.101 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.542 Vibrational 118.482 34.847 28.121 Vibration 1 0.596 1.976 4.707 Vibration 2 0.606 1.942 3.289 Vibration 3 0.613 1.918 2.868 Vibration 4 0.622 1.889 2.529 Vibration 5 0.630 1.865 2.314 Vibration 6 0.649 1.806 1.936 Vibration 7 0.656 1.783 1.819 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.911 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.526 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.195769D-66 -66.708257 -153.601438 Total V=0 0.478297D+17 16.679698 38.406424 Vib (Bot) 0.198655D-80 -80.701901 -185.822995 Vib (Bot) 1 0.390874D+01 0.592037 1.363215 Vib (Bot) 2 0.188180D+01 0.274574 0.632231 Vib (Bot) 3 0.150331D+01 0.177050 0.407672 Vib (Bot) 4 0.124898D+01 0.096555 0.222326 Vib (Bot) 5 0.110702D+01 0.044155 0.101670 Vib (Bot) 6 0.886427D+00 -0.052357 -0.120557 Vib (Bot) 7 0.825409D+00 -0.083331 -0.191876 Vib (Bot) 8 0.501989D+00 -0.299306 -0.689178 Vib (Bot) 9 0.435895D+00 -0.360618 -0.830353 Vib (Bot) 10 0.425482D+00 -0.371119 -0.854532 Vib (Bot) 11 0.303441D+00 -0.517925 -1.192567 Vib (Bot) 12 0.278212D+00 -0.555624 -1.279371 Vib (Bot) 13 0.254057D+00 -0.595069 -1.370198 Vib (Bot) 14 0.247899D+00 -0.605726 -1.394735 Vib (V=0) 0.485348D+03 2.686053 6.184867 Vib (V=0) 1 0.444059D+01 0.647441 1.490788 Vib (V=0) 2 0.244710D+01 0.388651 0.894902 Vib (V=0) 3 0.208428D+01 0.318957 0.734425 Vib (V=0) 4 0.184534D+01 0.266077 0.612665 Vib (V=0) 5 0.171470D+01 0.234187 0.539236 Vib (V=0) 6 0.151772D+01 0.181191 0.417209 Vib (V=0) 7 0.146504D+01 0.165849 0.381882 Vib (V=0) 8 0.120851D+01 0.082252 0.189392 Vib (V=0) 9 0.116333D+01 0.065702 0.151285 Vib (V=0) 10 0.115653D+01 0.063158 0.145426 Vib (V=0) 11 0.108487D+01 0.035379 0.081463 Vib (V=0) 12 0.107219D+01 0.030272 0.069704 Vib (V=0) 13 0.106084D+01 0.025651 0.059064 Vib (V=0) 14 0.105808D+01 0.024519 0.056456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105519D+07 6.023329 13.869227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023467 0.000061206 -0.000069439 2 6 0.000052738 -0.000051659 -0.000054220 3 6 0.000011780 -0.000015743 0.000043532 4 6 0.000021859 -0.000000598 0.000080137 5 1 -0.000022755 -0.000002083 0.000036460 6 1 -0.000041722 0.000013831 0.000051244 7 1 0.000028119 -0.000006841 -0.000025025 8 1 0.000028725 0.000006851 -0.000024100 9 6 -0.000007627 0.000028573 -0.000050085 10 1 0.000027141 -0.000007528 0.000023292 11 1 -0.000000116 -0.000010110 0.000006796 12 6 -0.000015854 -0.000041207 -0.000039377 13 1 0.000011985 0.000017597 0.000014146 14 1 0.000030461 0.000019859 0.000028914 15 8 -0.000011973 -0.000016598 0.000066208 16 6 -0.000092510 -0.000035786 0.000005072 17 6 -0.000069150 0.000046621 0.000019263 18 6 -0.000000070 -0.000069811 -0.000056791 19 8 0.000016382 -0.000020313 0.000000955 20 6 -0.000074587 0.000074114 -0.000045883 21 8 0.000016080 0.000015085 -0.000005603 22 1 0.000018587 -0.000021414 -0.000007759 23 1 0.000049040 0.000015955 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092510 RMS 0.000037140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101250 RMS 0.000013031 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01251 0.00062 0.00124 0.00231 0.00590 Eigenvalues --- 0.00620 0.00702 0.00752 0.00849 0.00906 Eigenvalues --- 0.01020 0.01089 0.01230 0.01383 0.01628 Eigenvalues --- 0.01654 0.01677 0.01935 0.02266 0.02422 Eigenvalues --- 0.02516 0.02758 0.03003 0.03337 0.03448 Eigenvalues --- 0.03566 0.03838 0.04128 0.04379 0.05257 Eigenvalues --- 0.05820 0.05868 0.06329 0.07086 0.08547 Eigenvalues --- 0.10122 0.10780 0.11744 0.11844 0.17098 Eigenvalues --- 0.17476 0.19343 0.20921 0.21663 0.23273 Eigenvalues --- 0.24536 0.27537 0.27685 0.27768 0.29345 Eigenvalues --- 0.29816 0.31538 0.31956 0.32673 0.32887 Eigenvalues --- 0.33419 0.33629 0.34055 0.35830 0.35977 Eigenvalues --- 0.43092 0.90470 0.91428 Eigenvectors required to have negative eigenvalues: R9 R4 R17 R16 R10 1 -0.37166 -0.37101 -0.25717 -0.25709 -0.20440 R5 R13 R15 D146 D142 1 -0.20412 -0.16526 -0.16506 -0.12720 0.12705 Angle between quadratic step and forces= 60.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076129 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62950 -0.00005 0.00000 -0.00012 -0.00012 2.62938 R2 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R3 2.86199 -0.00001 0.00000 0.00006 0.00006 2.86204 R4 4.33088 -0.00001 0.00000 -0.00233 -0.00233 4.32855 R5 4.81749 0.00000 0.00000 0.00086 0.00086 4.81835 R6 2.62959 -0.00002 0.00000 -0.00021 -0.00021 2.62938 R7 2.05498 0.00000 0.00000 0.00003 0.00003 2.05500 R8 2.86211 0.00000 0.00000 -0.00007 -0.00007 2.86204 R9 4.32620 -0.00001 0.00000 0.00235 0.00235 4.32855 R10 4.81485 0.00000 0.00000 0.00348 0.00348 4.81833 R11 2.65218 -0.00004 0.00000 -0.00005 -0.00005 2.65213 R12 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R13 5.24860 -0.00003 0.00000 0.00023 0.00023 5.24883 R14 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R15 5.25095 -0.00004 0.00000 -0.00211 -0.00211 5.24884 R16 5.05574 0.00000 0.00000 -0.00144 -0.00144 5.05429 R17 5.05027 0.00001 0.00000 0.00401 0.00401 5.05428 R18 2.06638 0.00001 0.00000 0.00007 0.00007 2.06646 R19 2.07476 0.00001 0.00000 0.00002 0.00002 2.07479 R20 2.94512 -0.00004 0.00000 -0.00020 -0.00020 2.94492 R21 4.78329 -0.00003 0.00000 -0.00315 -0.00315 4.78014 R22 2.07474 0.00001 0.00000 0.00004 0.00004 2.07479 R23 2.06634 0.00002 0.00000 0.00012 0.00012 2.06646 R24 4.78390 -0.00002 0.00000 -0.00368 -0.00368 4.78022 R25 2.64571 -0.00001 0.00000 0.00023 0.00023 2.64595 R26 2.64618 -0.00003 0.00000 -0.00023 -0.00023 2.64595 R27 2.79606 -0.00002 0.00000 -0.00036 -0.00036 2.79570 R28 2.27172 -0.00001 0.00000 0.00000 0.00000 2.27172 R29 2.79563 -0.00001 0.00000 0.00008 0.00008 2.79571 R30 2.27172 -0.00001 0.00000 0.00000 0.00000 2.27172 R31 2.64189 -0.00010 0.00000 -0.00024 -0.00024 2.64165 R32 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R33 2.04115 -0.00002 0.00000 -0.00002 -0.00002 2.04113 A1 2.08815 0.00000 0.00000 0.00001 0.00001 2.08817 A2 2.08283 0.00001 0.00000 -0.00013 -0.00013 2.08270 A3 1.50570 0.00000 0.00000 0.00022 0.00022 1.50592 A4 2.02689 -0.00001 0.00000 -0.00038 -0.00038 2.02652 A5 1.43447 0.00001 0.00000 0.00031 0.00031 1.43477 A6 1.72995 0.00000 0.00000 0.00076 0.00076 1.73071 A7 2.15765 0.00000 0.00000 0.00061 0.00061 2.15826 A8 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A9 2.08240 0.00001 0.00000 0.00029 0.00029 2.08269 A10 1.50644 0.00000 0.00000 -0.00052 -0.00052 1.50592 A11 2.02684 -0.00001 0.00000 -0.00032 -0.00032 2.02652 A12 1.43358 0.00002 0.00000 0.00118 0.00118 1.43476 A13 1.73095 0.00001 0.00000 -0.00023 -0.00023 1.73072 A14 2.15887 0.00000 0.00000 -0.00060 -0.00060 2.15827 A15 2.06948 0.00000 0.00000 0.00006 0.00006 2.06954 A16 2.09759 0.00000 0.00000 -0.00010 -0.00010 2.09749 A17 2.08834 0.00000 0.00000 -0.00009 -0.00009 2.08825 A18 1.57028 -0.00001 0.00000 -0.00048 -0.00048 1.56980 A19 1.96454 -0.00001 0.00000 -0.00074 -0.00074 1.96380 A20 2.06959 0.00000 0.00000 -0.00005 -0.00005 2.06954 A21 2.09755 0.00000 0.00000 -0.00006 -0.00006 2.09749 A22 2.08835 0.00000 0.00000 -0.00010 -0.00010 2.08825 A23 1.56935 -0.00001 0.00000 0.00045 0.00045 1.56980 A24 1.96491 -0.00001 0.00000 -0.00111 -0.00111 1.96380 A25 1.93389 0.00001 0.00000 0.00019 0.00019 1.93408 A26 1.85790 0.00000 0.00000 -0.00016 -0.00016 1.85773 A27 1.96952 0.00000 0.00000 0.00004 0.00004 1.96957 A28 1.84002 -0.00001 0.00000 -0.00015 -0.00015 1.83987 A29 1.94931 0.00000 0.00000 -0.00006 -0.00006 1.94925 A30 1.90606 0.00000 0.00000 0.00012 0.00012 1.90618 A31 1.86022 -0.00002 0.00000 -0.00092 -0.00092 1.85929 A32 1.96961 -0.00001 0.00000 -0.00004 -0.00004 1.96957 A33 1.85772 0.00000 0.00000 0.00001 0.00001 1.85773 A34 1.93401 0.00001 0.00000 0.00008 0.00008 1.93408 A35 1.90599 0.00001 0.00000 0.00020 0.00020 1.90618 A36 1.94915 0.00001 0.00000 0.00010 0.00010 1.94925 A37 1.84024 -0.00001 0.00000 -0.00037 -0.00037 1.83987 A38 1.85939 -0.00003 0.00000 -0.00014 -0.00014 1.85925 A39 1.89940 -0.00004 0.00000 -0.00022 -0.00022 1.89918 A40 1.49256 -0.00001 0.00000 -0.00170 -0.00170 1.49086 A41 1.61305 0.00003 0.00000 0.00198 0.00198 1.61503 A42 1.57903 -0.00002 0.00000 -0.00033 -0.00033 1.57870 A43 1.88594 0.00002 0.00000 0.00000 0.00000 1.88594 A44 2.12063 -0.00003 0.00000 -0.00022 -0.00022 2.12041 A45 2.27641 0.00001 0.00000 0.00023 0.00023 2.27664 A46 1.49256 -0.00001 0.00000 -0.00174 -0.00174 1.49082 A47 1.61331 0.00002 0.00000 0.00171 0.00171 1.61502 A48 1.57879 -0.00001 0.00000 -0.00006 -0.00006 1.57873 A49 1.88587 0.00002 0.00000 0.00007 0.00007 1.88594 A50 2.12039 -0.00002 0.00000 0.00002 0.00002 2.12041 A51 2.27673 0.00000 0.00000 -0.00009 -0.00009 2.27664 A52 1.73480 -0.00002 0.00000 -0.00178 -0.00178 1.73302 A53 1.86739 0.00000 0.00000 -0.00051 -0.00051 1.86687 A54 0.80955 0.00000 0.00000 -0.00035 -0.00035 0.80920 A55 2.24708 -0.00002 0.00000 -0.00187 -0.00187 2.24521 A56 1.57220 0.00000 0.00000 -0.00040 -0.00040 1.57179 A57 1.41876 0.00001 0.00000 0.00076 0.00076 1.41952 A58 1.58098 -0.00001 0.00000 -0.00129 -0.00129 1.57969 A59 2.28173 0.00000 0.00000 -0.00092 -0.00092 2.28080 A60 1.32720 0.00001 0.00000 0.00091 0.00091 1.32811 A61 1.87239 0.00000 0.00000 0.00014 0.00013 1.87252 A62 2.08084 0.00001 0.00000 0.00045 0.00045 2.08129 A63 2.20571 -0.00001 0.00000 0.00012 0.00012 2.20583 A64 1.73458 -0.00001 0.00000 -0.00156 -0.00156 1.73302 A65 1.86634 0.00000 0.00000 0.00052 0.00052 1.86687 A66 0.80891 -0.00001 0.00000 0.00028 0.00028 0.80920 A67 2.24661 -0.00002 0.00000 -0.00140 -0.00140 2.24521 A68 1.57136 0.00001 0.00000 0.00044 0.00044 1.57179 A69 1.41792 0.00001 0.00000 0.00160 0.00160 1.41952 A70 1.58106 -0.00001 0.00000 -0.00137 -0.00137 1.57969 A71 2.28017 0.00000 0.00000 0.00063 0.00063 2.28079 A72 1.32678 0.00001 0.00000 0.00135 0.00135 1.32813 A73 1.87266 0.00000 0.00000 -0.00014 -0.00014 1.87252 A74 2.08151 0.00000 0.00000 -0.00022 -0.00022 2.08129 A75 2.20593 0.00000 0.00000 -0.00010 -0.00010 2.20583 D1 -2.96907 -0.00001 0.00000 -0.00101 -0.00101 -2.97008 D2 -0.07895 -0.00002 0.00000 -0.00197 -0.00197 -0.08092 D3 0.62089 0.00001 0.00000 0.00030 0.00030 0.62120 D4 -2.77217 0.00000 0.00000 -0.00066 -0.00066 -2.77282 D5 -1.59331 0.00001 0.00000 -0.00052 -0.00052 -1.59384 D6 1.29682 0.00000 0.00000 -0.00149 -0.00149 1.29533 D7 -2.78787 -0.00001 0.00000 -0.00078 -0.00078 -2.78865 D8 1.50331 0.00000 0.00000 -0.00061 -0.00061 1.50271 D9 -0.58721 -0.00001 0.00000 -0.00068 -0.00068 -0.58789 D10 0.78680 0.00000 0.00000 0.00039 0.00039 0.78719 D11 -1.20520 0.00001 0.00000 0.00056 0.00056 -1.20464 D12 2.98746 0.00001 0.00000 0.00049 0.00049 2.98795 D13 -1.02875 -0.00001 0.00000 -0.00037 -0.00037 -1.02912 D14 -3.02075 0.00000 0.00000 -0.00020 -0.00020 -3.02095 D15 1.17191 0.00000 0.00000 -0.00027 -0.00027 1.17164 D16 -0.92896 0.00000 0.00000 -0.00010 -0.00010 -0.92906 D17 -2.92096 0.00000 0.00000 0.00007 0.00007 -2.92089 D18 1.27170 0.00000 0.00000 0.00000 0.00000 1.27170 D19 0.85222 -0.00001 0.00000 -0.00041 -0.00041 0.85181 D20 -1.09254 -0.00001 0.00000 0.00020 0.00020 -1.09235 D21 2.96938 0.00001 0.00000 0.00070 0.00070 2.97008 D22 0.07963 0.00002 0.00000 0.00128 0.00128 0.08091 D23 -0.62180 -0.00001 0.00000 0.00060 0.00060 -0.62120 D24 2.77164 0.00000 0.00000 0.00118 0.00118 2.77282 D25 1.59420 0.00000 0.00000 -0.00036 -0.00036 1.59385 D26 -1.29554 0.00000 0.00000 0.00022 0.00022 -1.29532 D27 0.58889 0.00000 0.00000 -0.00096 -0.00096 0.58793 D28 -1.50148 0.00000 0.00000 -0.00118 -0.00118 -1.50266 D29 2.78949 0.00001 0.00000 -0.00080 -0.00080 2.78869 D30 -2.98693 -0.00001 0.00000 -0.00098 -0.00098 -2.98791 D31 1.20588 -0.00002 0.00000 -0.00120 -0.00120 1.20468 D32 -0.78634 -0.00001 0.00000 -0.00082 -0.00082 -0.78715 D33 -1.17162 0.00000 0.00000 0.00002 0.00002 -1.17160 D34 3.02119 0.00000 0.00000 -0.00020 -0.00020 3.02099 D35 1.02898 0.00001 0.00000 0.00018 0.00018 1.02916 D36 -1.27167 0.00000 0.00000 0.00001 0.00001 -1.27166 D37 2.92114 0.00000 0.00000 -0.00022 -0.00022 2.92092 D38 0.92893 0.00000 0.00000 0.00017 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1608,-0.00001509,0.00000560,-0.00001859,0.00002141,0.00000776,-0.00004 904,-0.00001595,-0.00000226\\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 28 minutes 34.3 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 10:36:28 2011.