Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42463/Gau-6181.inp -scrdir=/home/scan-user-1/run/42463/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 6182. 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 24-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5378703.cx1/rwf ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30615 1.33777 0.0784 C 1.30575 -1.33831 0.07927 C 2.36211 -0.67901 -0.6633 C 2.36227 0.67757 -0.66376 H 1.21362 2.4334 -0.00717 H 1.21252 -2.43393 -0.00572 H 3.07211 -1.28035 -1.24591 H 3.07313 1.27834 -1.24591 C 1.00636 0.76229 1.42854 H 0.01174 1.14366 1.78661 H 1.77863 1.13857 2.15319 C 1.0071 -0.7618 1.42928 H 1.78099 -1.1366 2.15304 H 0.01355 -1.14373 1.7895 O -2.11926 0.00065 0.23735 C -1.44516 -1.14148 -0.23043 C -1.44415 1.14198 -0.23093 C -0.2508 -0.73627 -1.02286 O -1.93004 -2.21358 0.09621 C -0.2504 0.7354 -1.02356 O -1.92742 2.21464 0.09624 H -0.04913 -1.29011 -1.9493 H -0.04876 1.28833 -1.95054 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) 1.4498 estimate D2E/DX2 ! ! R2 R(1,5) 1.1029 estimate D2E/DX2 ! ! R3 R(1,9) 1.498 estimate D2E/DX2 ! ! R4 R(1,20) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,23) 2.4403 estimate D2E/DX2 ! ! R6 R(2,3) 1.4498 estimate D2E/DX2 ! ! R7 R(2,6) 1.1029 estimate D2E/DX2 ! ! R8 R(2,12) 1.498 estimate D2E/DX2 ! ! R9 R(2,18) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,22) 2.4399 estimate D2E/DX2 ! ! R11 R(3,4) 1.3566 estimate D2E/DX2 ! ! R12 R(3,7) 1.0978 estimate D2E/DX2 ! ! R13 R(4,8) 1.0978 estimate D2E/DX2 ! ! R14 R(5,20) 2.4616 estimate D2E/DX2 ! ! R15 R(6,18) 2.4613 estimate D2E/DX2 ! ! R16 R(9,10) 1.1238 estimate D2E/DX2 ! ! R17 R(9,11) 1.1239 estimate D2E/DX2 ! ! R18 R(9,12) 1.5241 estimate D2E/DX2 ! ! R19 R(10,17) 2.488 estimate D2E/DX2 ! ! R20 R(12,13) 1.1239 estimate D2E/DX2 ! ! R21 R(12,14) 1.1237 estimate D2E/DX2 ! ! R22 R(14,16) 2.4916 estimate D2E/DX2 ! ! R23 R(15,16) 1.4063 estimate D2E/DX2 ! ! R24 R(15,17) 1.4063 estimate D2E/DX2 ! ! R25 R(16,18) 1.4895 estimate D2E/DX2 ! ! R26 R(16,19) 1.2211 estimate D2E/DX2 ! ! R27 R(17,20) 1.4895 estimate D2E/DX2 ! ! R28 R(17,21) 1.2211 estimate D2E/DX2 ! ! R29 R(18,20) 1.4717 estimate D2E/DX2 ! ! R30 R(18,22) 1.098 estimate D2E/DX2 ! ! R31 R(20,23) 1.098 estimate D2E/DX2 ! ! A1 A(4,1,5) 118.2797 estimate D2E/DX2 ! ! A2 A(4,1,9) 115.6084 estimate D2E/DX2 ! ! A3 A(4,1,20) 98.4959 estimate D2E/DX2 ! ! A4 A(4,1,23) 88.2592 estimate D2E/DX2 ! ! A5 A(5,1,9) 115.7719 estimate D2E/DX2 ! ! A6 A(5,1,23) 84.7808 estimate D2E/DX2 ! ! A7 A(9,1,20) 103.0113 estimate D2E/DX2 ! ! A8 A(9,1,23) 129.0862 estimate D2E/DX2 ! ! A9 A(3,2,6) 118.2863 estimate D2E/DX2 ! ! A10 A(3,2,12) 115.5836 estimate D2E/DX2 ! ! A11 A(3,2,18) 98.507 estimate D2E/DX2 ! ! A12 A(3,2,22) 88.2682 estimate D2E/DX2 ! ! A13 A(6,2,12) 115.7801 estimate D2E/DX2 ! ! A14 A(6,2,22) 84.7564 estimate D2E/DX2 ! ! A15 A(12,2,18) 103.0392 estimate D2E/DX2 ! ! A16 A(12,2,22) 129.121 estimate D2E/DX2 ! ! A17 A(2,3,4) 117.0649 estimate D2E/DX2 ! ! A18 A(2,3,7) 119.6008 estimate D2E/DX2 ! ! A19 A(4,3,7) 123.1974 estimate D2E/DX2 ! ! A20 A(1,4,3) 117.0716 estimate D2E/DX2 ! ! A21 A(1,4,8) 119.5999 estimate D2E/DX2 ! ! A22 A(3,4,8) 123.1962 estimate D2E/DX2 ! ! A23 A(1,9,10) 109.508 estimate D2E/DX2 ! ! A24 A(1,9,11) 108.3611 estimate D2E/DX2 ! ! A25 A(1,9,12) 112.6132 estimate D2E/DX2 ! ! A26 A(10,9,11) 106.8042 estimate D2E/DX2 ! ! A27 A(10,9,12) 109.8543 estimate D2E/DX2 ! ! A28 A(11,9,12) 109.5212 estimate D2E/DX2 ! ! A29 A(9,10,17) 105.0285 estimate D2E/DX2 ! ! A30 A(2,12,9) 112.6129 estimate D2E/DX2 ! ! A31 A(2,12,13) 108.3444 estimate D2E/DX2 ! ! A32 A(2,12,14) 109.5332 estimate D2E/DX2 ! ! A33 A(9,12,13) 109.5189 estimate D2E/DX2 ! ! A34 A(9,12,14) 109.8524 estimate D2E/DX2 ! ! A35 A(13,12,14) 106.7996 estimate D2E/DX2 ! ! A36 A(12,14,16) 104.9187 estimate D2E/DX2 ! ! A37 A(16,15,17) 108.5574 estimate D2E/DX2 ! ! A38 A(14,16,15) 90.6704 estimate D2E/DX2 ! ! A39 A(14,16,18) 87.8278 estimate D2E/DX2 ! ! A40 A(14,16,19) 90.849 estimate D2E/DX2 ! ! A41 A(15,16,18) 109.9001 estimate D2E/DX2 ! ! A42 A(15,16,19) 115.7039 estimate D2E/DX2 ! ! A43 A(18,16,19) 134.3894 estimate D2E/DX2 ! ! A44 A(10,17,15) 90.6557 estimate D2E/DX2 ! ! A45 A(10,17,20) 87.864 estimate D2E/DX2 ! ! A46 A(10,17,21) 90.7864 estimate D2E/DX2 ! ! A47 A(15,17,20) 109.9019 estimate D2E/DX2 ! ! A48 A(15,17,21) 115.7027 estimate D2E/DX2 ! ! A49 A(20,17,21) 134.3879 estimate D2E/DX2 ! ! A50 A(2,18,16) 104.4183 estimate D2E/DX2 ! ! A51 A(2,18,20) 107.5215 estimate D2E/DX2 ! ! A52 A(6,18,16) 93.97 estimate D2E/DX2 ! ! A53 A(6,18,20) 133.6124 estimate D2E/DX2 ! ! A54 A(6,18,22) 83.7757 estimate D2E/DX2 ! ! A55 A(16,18,20) 105.814 estimate D2E/DX2 ! ! A56 A(16,18,22) 117.3178 estimate D2E/DX2 ! ! A57 A(20,18,22) 120.2605 estimate D2E/DX2 ! ! A58 A(1,20,17) 104.3789 estimate D2E/DX2 ! ! A59 A(1,20,18) 107.5257 estimate D2E/DX2 ! ! A60 A(5,20,17) 93.9363 estimate D2E/DX2 ! ! A61 A(5,20,18) 133.6106 estimate D2E/DX2 ! ! A62 A(5,20,23) 83.8006 estimate D2E/DX2 ! ! A63 A(17,20,18) 105.8121 estimate D2E/DX2 ! ! A64 A(17,20,23) 117.3207 estimate D2E/DX2 ! ! A65 A(18,20,23) 120.2657 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -172.7253 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 3.2271 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 43.63 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -140.4176 estimate D2E/DX2 ! ! D5 D(20,1,4,3) -65.2771 estimate D2E/DX2 ! ! D6 D(20,1,4,8) 110.6753 estimate D2E/DX2 ! ! D7 D(23,1,4,3) -89.5997 estimate D2E/DX2 ! ! D8 D(23,1,4,8) 86.3527 estimate D2E/DX2 ! ! D9 D(4,1,9,10) -164.227 estimate D2E/DX2 ! ! D10 D(4,1,9,11) 79.6215 estimate D2E/DX2 ! ! D11 D(4,1,9,12) -41.6871 estimate D2E/DX2 ! ! D12 D(5,1,9,10) 51.2024 estimate D2E/DX2 ! ! D13 D(5,1,9,11) -64.949 estimate D2E/DX2 ! ! D14 D(5,1,9,12) 173.7424 estimate D2E/DX2 ! ! D15 D(20,1,9,10) -58.0323 estimate D2E/DX2 ! ! D16 D(20,1,9,11) -174.1837 estimate D2E/DX2 ! ! D17 D(20,1,9,12) 64.5077 estimate D2E/DX2 ! ! D18 D(23,1,9,10) -53.9888 estimate D2E/DX2 ! ! D19 D(23,1,9,11) -170.1402 estimate D2E/DX2 ! ! D20 D(23,1,9,12) 68.5511 estimate D2E/DX2 ! ! D21 D(4,1,20,17) 170.1094 estimate D2E/DX2 ! ! D22 D(4,1,20,18) 58.0266 estimate D2E/DX2 ! ! D23 D(9,1,20,17) 51.2248 estimate D2E/DX2 ! ! D24 D(9,1,20,18) -60.858 estimate D2E/DX2 ! ! D25 D(6,2,3,4) 172.7018 estimate D2E/DX2 ! ! D26 D(6,2,3,7) -3.1805 estimate D2E/DX2 ! ! D27 D(12,2,3,4) -43.6666 estimate D2E/DX2 ! ! D28 D(12,2,3,7) 140.4512 estimate D2E/DX2 ! ! D29 D(18,2,3,4) 65.2709 estimate D2E/DX2 ! ! D30 D(18,2,3,7) -110.6113 estimate D2E/DX2 ! ! D31 D(22,2,3,4) 89.5997 estimate D2E/DX2 ! ! D32 D(22,2,3,7) -86.2825 estimate D2E/DX2 ! ! D33 D(3,2,12,9) 41.8021 estimate D2E/DX2 ! ! D34 D(3,2,12,13) -79.492 estimate D2E/DX2 ! ! D35 D(3,2,12,14) 164.3576 estimate D2E/DX2 ! ! D36 D(6,2,12,9) -173.6402 estimate D2E/DX2 ! ! D37 D(6,2,12,13) 65.0657 estimate D2E/DX2 ! ! D38 D(6,2,12,14) -51.0847 estimate D2E/DX2 ! ! D39 D(18,2,12,9) -64.412 estimate D2E/DX2 ! ! D40 D(18,2,12,13) 174.2939 estimate D2E/DX2 ! ! D41 D(18,2,12,14) 58.1435 estimate D2E/DX2 ! ! D42 D(22,2,12,9) -68.452 estimate D2E/DX2 ! ! D43 D(22,2,12,13) 170.2538 estimate D2E/DX2 ! ! D44 D(22,2,12,14) 54.1034 estimate D2E/DX2 ! ! D45 D(3,2,18,16) -170.1043 estimate D2E/DX2 ! ! D46 D(3,2,18,20) -58.0036 estimate D2E/DX2 ! ! D47 D(12,2,18,16) -51.2341 estimate D2E/DX2 ! ! D48 D(12,2,18,20) 60.8666 estimate D2E/DX2 ! ! D49 D(2,3,4,1) 0.0032 estimate D2E/DX2 ! ! D50 D(2,3,4,8) -175.7908 estimate D2E/DX2 ! ! D51 D(7,3,4,1) 175.7242 estimate D2E/DX2 ! ! D52 D(7,3,4,8) -0.0697 estimate D2E/DX2 ! ! D53 D(1,9,10,17) 39.7319 estimate D2E/DX2 ! ! D54 D(11,9,10,17) 156.8667 estimate D2E/DX2 ! ! D55 D(12,9,10,17) -84.4369 estimate D2E/DX2 ! ! D56 D(1,9,12,2) -0.0729 estimate D2E/DX2 ! ! D57 D(1,9,12,13) 120.5497 estimate D2E/DX2 ! ! D58 D(1,9,12,14) -122.4488 estimate D2E/DX2 ! ! D59 D(10,9,12,2) 122.2721 estimate D2E/DX2 ! ! D60 D(10,9,12,13) -117.1053 estimate D2E/DX2 ! ! D61 D(10,9,12,14) -0.1038 estimate D2E/DX2 ! ! D62 D(11,9,12,2) -120.7184 estimate D2E/DX2 ! ! D63 D(11,9,12,13) -0.0958 estimate D2E/DX2 ! ! D64 D(11,9,12,14) 116.9057 estimate D2E/DX2 ! ! D65 D(9,10,17,15) 105.1626 estimate D2E/DX2 ! ! D66 D(9,10,17,20) -4.7291 estimate D2E/DX2 ! ! D67 D(9,10,17,21) -139.1203 estimate D2E/DX2 ! ! D68 D(2,12,14,16) -39.8045 estimate D2E/DX2 ! ! D69 D(9,12,14,16) 84.3796 estimate D2E/DX2 ! ! D70 D(13,12,14,16) -156.9303 estimate D2E/DX2 ! ! D71 D(12,14,16,15) -105.0809 estimate D2E/DX2 ! ! D72 D(12,14,16,18) 4.8084 estimate D2E/DX2 ! ! D73 D(12,14,16,19) 139.1993 estimate D2E/DX2 ! ! D74 D(17,15,16,14) 89.1481 estimate D2E/DX2 ! ! D75 D(17,15,16,18) 1.2155 estimate D2E/DX2 ! ! D76 D(17,15,16,19) -179.5869 estimate D2E/DX2 ! ! D77 D(16,15,17,10) -89.1627 estimate D2E/DX2 ! ! D78 D(16,15,17,20) -1.197 estimate D2E/DX2 ! ! D79 D(16,15,17,21) 179.6488 estimate D2E/DX2 ! ! D80 D(14,16,18,2) 22.6395 estimate D2E/DX2 ! ! D81 D(14,16,18,6) 46.9034 estimate D2E/DX2 ! ! D82 D(14,16,18,20) -90.6827 estimate D2E/DX2 ! ! D83 D(14,16,18,22) 131.9424 estimate D2E/DX2 ! ! D84 D(15,16,18,2) 112.5663 estimate D2E/DX2 ! ! D85 D(15,16,18,6) 136.8301 estimate D2E/DX2 ! ! D86 D(15,16,18,20) -0.7559 estimate D2E/DX2 ! ! D87 D(15,16,18,22) -138.1308 estimate D2E/DX2 ! ! D88 D(19,16,18,2) -66.4219 estimate D2E/DX2 ! ! D89 D(19,16,18,6) -42.158 estimate D2E/DX2 ! ! D90 D(19,16,18,20) -179.7441 estimate D2E/DX2 ! ! D91 D(19,16,18,22) 42.881 estimate D2E/DX2 ! ! D92 D(10,17,20,1) -22.6774 estimate D2E/DX2 ! ! D93 D(10,17,20,5) -46.9344 estimate D2E/DX2 ! ! D94 D(10,17,20,18) 90.6321 estimate D2E/DX2 ! ! D95 D(10,17,20,23) -131.9843 estimate D2E/DX2 ! ! D96 D(15,17,20,1) -112.6016 estimate D2E/DX2 ! ! D97 D(15,17,20,5) -136.8586 estimate D2E/DX2 ! ! D98 D(15,17,20,18) 0.708 estimate D2E/DX2 ! ! D99 D(15,17,20,23) 138.0915 estimate D2E/DX2 ! ! D100 D(21,17,20,1) 66.3319 estimate D2E/DX2 ! ! D101 D(21,17,20,5) 42.075 estimate D2E/DX2 ! ! D102 D(21,17,20,18) 179.6415 estimate D2E/DX2 ! ! D103 D(21,17,20,23) -42.975 estimate D2E/DX2 ! ! D104 D(2,18,20,1) -0.0155 estimate D2E/DX2 ! ! D105 D(2,18,20,5) 0.4909 estimate D2E/DX2 ! ! D106 D(2,18,20,17) -111.1215 estimate D2E/DX2 ! ! D107 D(2,18,20,23) 113.0248 estimate D2E/DX2 ! ! D108 D(6,18,20,1) -0.5336 estimate D2E/DX2 ! ! D109 D(6,18,20,5) -0.0272 estimate D2E/DX2 ! ! D110 D(6,18,20,17) -111.6396 estimate D2E/DX2 ! ! D111 D(6,18,20,23) 112.5067 estimate D2E/DX2 ! ! D112 D(16,18,20,1) 111.1342 estimate D2E/DX2 ! ! D113 D(16,18,20,5) 111.6405 estimate D2E/DX2 ! ! D114 D(16,18,20,17) 0.0281 estimate D2E/DX2 ! ! D115 D(16,18,20,23) -135.8255 estimate D2E/DX2 ! ! D116 D(22,18,20,1) -113.0198 estimate D2E/DX2 ! ! D117 D(22,18,20,5) -112.5134 estimate D2E/DX2 ! ! D118 D(22,18,20,17) 135.8742 estimate D2E/DX2 ! ! D119 D(22,18,20,23) 0.0205 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 1.306151 1.337766 0.078397 2 6 0 1.305749 -1.338307 0.079274 3 6 0 2.362114 -0.679008 -0.663304 4 6 0 2.362271 0.677565 -0.663759 5 1 0 1.213623 2.433398 -0.007169 6 1 0 1.212522 -2.433934 -0.005720 7 1 0 3.072111 -1.280351 -1.245909 8 1 0 3.073128 1.278338 -1.245914 9 6 0 1.006360 0.762293 1.428537 10 1 0 0.011737 1.143657 1.786607 11 1 0 1.778628 1.138572 2.153188 12 6 0 1.007104 -0.761803 1.429278 13 1 0 1.780991 -1.136596 2.153040 14 1 0 0.013553 -1.143730 1.789502 15 8 0 -2.119261 0.000653 0.237347 16 6 0 -1.445164 -1.141482 -0.230435 17 6 0 -1.444154 1.141976 -0.230928 18 6 0 -0.250805 -0.736274 -1.022863 19 8 0 -1.930040 -2.213584 0.096212 20 6 0 -0.250399 0.735404 -1.023563 21 8 0 -1.927420 2.214637 0.096242 22 1 0 -0.049129 -1.290108 -1.949301 23 1 0 -0.048763 1.288328 -1.950542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.676073 0.000000 3 C 2.394275 1.449829 0.000000 4 C 1.449845 2.394176 1.356573 0.000000 5 H 1.102857 3.773820 3.381806 2.198511 0.000000 6 H 3.773799 1.102866 2.198578 3.381769 4.867332 7 H 3.424461 2.208959 1.097788 2.162454 4.333634 8 H 2.208968 3.424410 2.162447 1.097793 2.515236 9 C 1.497972 2.514491 2.879447 2.494670 2.212872 10 H 2.152015 3.278659 3.853368 3.427324 2.515074 11 H 2.137210 3.264914 3.402452 2.913479 2.581269 12 C 2.514458 1.498018 2.494355 2.879073 3.509322 13 H 3.263753 2.137065 2.911853 3.400504 4.211089 14 H 3.279712 2.152327 3.427530 3.853840 4.179000 15 O 3.680569 3.680829 4.621237 4.621075 4.133540 16 C 3.716421 2.775281 3.859614 4.241846 4.460803 17 C 2.774562 3.716181 4.241533 3.859001 2.963379 18 C 2.817539 2.000003 2.638163 2.992667 3.636345 19 O 4.804720 3.352123 4.621079 5.230700 5.611394 20 C 2.000001 2.817468 2.992586 2.637963 2.461625 21 O 3.350404 4.803862 5.229741 4.619701 3.150349 22 H 3.585257 2.439905 2.800237 3.367373 4.385307 23 H 2.440252 3.585258 3.367450 2.800343 2.584860 6 7 8 9 10 6 H 0.000000 7 H 2.515331 0.000000 8 H 4.333693 2.558689 0.000000 9 C 3.509339 3.948719 3.419141 0.000000 10 H 4.177736 4.943466 4.311199 1.123801 0.000000 11 H 4.212381 4.367854 3.639940 1.123878 1.804525 12 C 2.213015 3.419030 3.948073 1.524096 2.179270 13 H 2.581954 3.638751 4.365136 2.175025 2.909310 14 H 2.514950 4.311283 4.943801 2.179194 2.287390 15 O 4.133651 5.548996 5.549184 3.430530 2.871902 16 C 2.963819 4.632088 5.225101 3.519448 3.378295 17 C 4.460468 5.224414 4.631914 2.983790 2.487985 18 C 2.461291 3.374542 3.893191 3.136165 3.390604 19 O 3.151926 5.262483 6.247120 4.387867 4.230721 20 C 3.636048 3.892529 3.374915 2.755533 2.851743 21 O 5.610601 6.245929 5.261513 3.534315 2.786514 22 H 2.584107 3.199530 4.103676 4.090990 4.459140 23 H 4.385021 4.102984 3.200438 3.578851 3.740438 11 12 13 14 15 11 H 0.000000 12 C 2.175021 0.000000 13 H 2.275169 1.123922 0.000000 14 H 2.908034 1.123732 1.804452 0.000000 15 O 4.489861 3.431647 4.491679 2.875361 0.000000 16 C 4.612281 2.985368 4.011116 2.491587 1.406306 17 C 4.008783 3.519848 4.612673 3.381051 1.406296 18 C 4.209625 2.756081 3.791413 2.853998 2.371143 19 O 5.405767 3.537167 4.377464 2.790945 2.226784 20 C 3.790942 3.136778 4.209719 3.393251 2.371160 21 O 4.373069 4.387211 5.404951 4.232392 2.226756 22 H 5.105840 3.579041 4.494676 3.742193 3.276117 23 H 4.494706 4.091586 5.105648 4.461695 3.275962 16 17 18 19 20 16 C 0.000000 17 C 2.283458 0.000000 18 C 1.489507 2.362005 0.000000 19 O 1.221149 3.406301 2.500920 0.000000 20 C 2.362037 1.489503 1.471679 3.573740 0.000000 21 O 3.406292 1.221143 3.573698 4.428222 2.500898 22 H 2.219348 3.288455 1.098041 2.928269 2.236113 23 H 3.288264 2.219371 2.236163 4.471218 1.098031 21 22 23 21 O 0.000000 22 H 4.471629 0.000000 23 H 2.928605 2.578437 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 1.306151 1.337766 0.078397 2 6 0 1.305749 -1.338307 0.079274 3 6 0 2.362114 -0.679008 -0.663304 4 6 0 2.362271 0.677565 -0.663759 5 1 0 1.213623 2.433398 -0.007169 6 1 0 1.212522 -2.433934 -0.005720 7 1 0 3.072111 -1.280351 -1.245909 8 1 0 3.073128 1.278338 -1.245914 9 6 0 1.006360 0.762293 1.428537 10 1 0 0.011737 1.143657 1.786607 11 1 0 1.778628 1.138572 2.153188 12 6 0 1.007104 -0.761803 1.429278 13 1 0 1.780991 -1.136596 2.153040 14 1 0 0.013553 -1.143730 1.789502 15 8 0 -2.119261 0.000653 0.237347 16 6 0 -1.445164 -1.141482 -0.230435 17 6 0 -1.444154 1.141976 -0.230928 18 6 0 -0.250805 -0.736274 -1.022863 19 8 0 -1.930040 -2.213584 0.096212 20 6 0 -0.250399 0.735404 -1.023563 21 8 0 -1.927420 2.214637 0.096242 22 1 0 -0.049129 -1.290108 -1.949301 23 1 0 -0.048763 1.288328 -1.950542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424134 0.8667304 0.6631569 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9167650716 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.694803873412E-01 A.U. after 15 cycles Convg = 0.9254D-08 -V/T = 0.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55207 -1.45667 -1.44225 -1.36515 -1.21739 Alpha occ. eigenvalues -- -1.19257 -1.17208 -0.97230 -0.88011 -0.87845 Alpha occ. eigenvalues -- -0.83386 -0.79909 -0.67598 -0.66171 -0.65695 Alpha occ. eigenvalues -- -0.65482 -0.62940 -0.58882 -0.58295 -0.56119 Alpha occ. eigenvalues -- -0.55617 -0.54176 -0.53875 -0.52545 -0.52303 Alpha occ. eigenvalues -- -0.48426 -0.47407 -0.45332 -0.45166 -0.44588 Alpha occ. eigenvalues -- -0.42942 -0.42349 -0.37356 -0.36817 Alpha virt. eigenvalues -- -0.02167 -0.00185 0.02700 0.05754 0.06891 Alpha virt. eigenvalues -- 0.06896 0.09899 0.11011 0.11587 0.11832 Alpha virt. eigenvalues -- 0.11984 0.12493 0.12796 0.12851 0.14209 Alpha virt. eigenvalues -- 0.14621 0.14710 0.15186 0.15448 0.15487 Alpha virt. eigenvalues -- 0.15850 0.16132 0.16819 0.17804 0.18913 Alpha virt. eigenvalues -- 0.19679 0.22835 0.23240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.035130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.035103 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153588 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867820 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867835 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857150 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159906 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892141 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899076 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159890 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.899116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892148 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.262684 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.684843 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684861 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206561 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.267299 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206536 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.267334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.845099 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.845079 Mulliken atomic charges: 1 1 C -0.035130 2 C -0.035103 3 C -0.153651 4 C -0.153588 5 H 0.132180 6 H 0.132165 7 H 0.142852 8 H 0.142850 9 C -0.159906 10 H 0.107859 11 H 0.100924 12 C -0.159890 13 H 0.100884 14 H 0.107852 15 O -0.262684 16 C 0.315157 17 C 0.315139 18 C -0.206561 19 O -0.267299 20 C -0.206536 21 O -0.267334 22 H 0.154901 23 H 0.154921 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097049 2 C 0.097063 3 C -0.010799 4 C -0.010739 9 C 0.048877 12 C 0.048846 15 O -0.262684 16 C 0.315157 17 C 0.315139 18 C -0.051660 19 O -0.267299 20 C -0.051616 21 O -0.267334 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7137 Y= -0.0019 Z= -1.6384 Tot= 5.9440 N-N= 4.699167650716D+02 E-N=-8.421227435867D+02 KE=-4.712420500693D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038030401 -0.014735018 -0.026946091 2 6 -0.038076672 0.014707719 -0.026883243 3 6 -0.000041576 0.000001401 -0.000072459 4 6 0.000041427 0.000015444 0.000044772 5 1 -0.000003803 0.000028244 -0.000005571 6 1 0.000014005 -0.000020541 0.000010466 7 1 0.000032062 -0.000009483 0.000017621 8 1 -0.000002865 0.000009169 -0.000020866 9 6 -0.000018230 -0.000044184 -0.000006797 10 1 0.000040491 -0.000018976 0.000037947 11 1 -0.000002765 -0.000006413 -0.000003568 12 6 0.000006836 0.000025598 -0.000001930 13 1 -0.000015033 0.000011773 -0.000007945 14 1 0.000000824 0.000005208 -0.000007277 15 8 0.000004506 -0.000009663 -0.000011331 16 6 -0.000026970 0.000024906 0.000034177 17 6 -0.000023680 -0.000034614 0.000045117 18 6 0.038078904 -0.014699987 0.026913524 19 8 -0.000017282 -0.000085199 0.000015968 20 6 0.038049960 0.014723040 0.026931982 21 8 -0.000054196 0.000113335 -0.000007409 22 1 0.000014624 -0.000027800 -0.000041174 23 1 0.000029835 0.000026040 -0.000035912 ------------------------------------------------------------------- Cartesian Forces: Max 0.038078904 RMS 0.011769999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021701871 RMS 0.003141647 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016129 RMS(Int)= 0.00027104 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305708 1.337629 0.078196 2 6 0 1.305771 -1.338333 0.079308 3 6 0 2.361964 -0.679062 -0.663378 4 6 0 2.361920 0.677441 -0.663877 5 1 0 1.213368 2.433529 -0.007260 6 1 0 1.212638 -2.433990 -0.005634 7 1 0 3.072000 -1.280353 -1.245990 8 1 0 3.072760 1.278277 -1.245987 9 6 0 1.006133 0.762221 1.428513 10 1 0 0.011649 1.143638 1.786683 11 1 0 1.778447 1.138515 2.153107 12 6 0 1.007046 -0.761874 1.429299 13 1 0 1.781001 -1.136657 2.152992 14 1 0 0.013560 -1.143791 1.789610 15 8 0 -2.119066 0.000733 0.237390 16 6 0 -1.444993 -1.141404 -0.230385 17 6 0 -1.443897 1.142038 -0.230829 18 6 0 -0.250555 -0.736229 -1.022749 19 8 0 -1.929942 -2.213497 0.096180 20 6 0 -0.249988 0.735529 -1.023345 21 8 0 -1.927227 2.214703 0.096237 22 1 0 -0.048958 -1.290133 -1.949247 23 1 0 -0.048430 1.288479 -1.950613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.675963 0.000000 3 C 2.394296 1.449747 0.000000 4 C 1.449863 2.393976 1.356503 0.000000 5 H 1.103098 3.773987 3.382009 2.198673 0.000000 6 H 3.773698 1.102883 2.198488 3.381588 4.867519 7 H 3.424483 2.208923 1.097788 2.162413 4.333807 8 H 2.208949 3.424224 2.162369 1.097793 2.515232 9 C 1.498064 2.514451 2.879511 2.494683 2.213066 10 H 2.152011 3.278729 3.853442 3.427296 2.515189 11 H 2.137378 3.264789 3.402450 2.913491 2.581387 12 C 2.514476 1.498004 2.494385 2.879010 3.509540 13 H 3.263859 2.136980 2.911847 3.400466 4.211309 14 H 3.279638 2.152391 3.427554 3.853735 4.179174 15 O 3.679907 3.680706 4.620946 4.620547 4.133215 16 C 3.715802 2.775138 3.859296 4.241309 4.460584 17 C 2.773820 3.716060 4.241236 3.858448 2.962935 18 C 2.816900 1.999802 2.637741 2.992036 3.636160 19 O 4.804191 3.352020 4.620810 5.230229 5.611234 20 C 1.999027 2.817292 2.992146 2.637168 2.461106 21 O 3.349843 4.803814 5.229536 4.619277 3.149909 22 H 3.584799 2.439805 2.799896 3.366877 4.385253 23 H 2.439707 3.585329 3.367223 2.799793 2.584549 6 7 8 9 10 6 H 0.000000 7 H 2.515270 0.000000 8 H 4.333527 2.558631 0.000000 9 C 3.509300 3.948782 3.419096 0.000000 10 H 4.177822 4.943540 4.311104 1.123727 0.000000 11 H 4.212255 4.367844 3.639865 1.123878 1.804402 12 C 2.212978 3.419068 3.947980 1.524095 2.179338 13 H 2.581816 3.638736 4.365044 2.175092 2.909387 14 H 2.515016 4.311330 4.943679 2.179098 2.287431 15 O 4.133665 5.548763 5.548656 3.430089 2.871670 16 C 2.963831 4.631844 5.224595 3.519055 3.378134 17 C 4.460478 5.224161 4.631338 2.983341 2.487764 18 C 2.461269 3.374208 3.892621 3.135810 3.390511 19 O 3.151951 5.262281 6.246674 4.387544 4.230595 20 C 3.636050 3.892166 3.374137 2.755025 2.851538 21 O 5.610657 6.245739 5.261019 3.534015 2.786401 22 H 2.584117 3.199226 4.103222 4.090799 4.459158 23 H 4.385203 4.102740 3.199754 3.578763 3.740584 11 12 13 14 15 11 H 0.000000 12 C 2.174957 0.000000 13 H 2.275174 1.123922 0.000000 14 H 2.907899 1.123698 1.804423 0.000000 15 O 4.489447 3.431442 4.491516 2.875312 0.000000 16 C 4.611901 2.985145 4.010929 2.491539 1.406295 17 C 4.008324 3.519663 4.612485 3.381031 1.406293 18 C 4.209226 2.755859 3.791160 2.853985 2.371160 19 O 5.405468 3.536992 4.377346 2.790910 2.226774 20 C 3.790356 3.136529 4.209408 3.393231 2.371251 21 O 4.372747 4.387143 5.404888 4.232452 2.226744 22 H 5.105590 3.578935 4.494516 3.742242 3.276136 23 H 4.494495 4.091672 5.105652 4.461956 3.276153 16 17 18 19 20 16 C 0.000000 17 C 2.283443 0.000000 18 C 1.489526 2.362010 0.000000 19 O 1.221149 3.406287 2.500933 0.000000 20 C 2.362138 1.489547 1.471758 3.573841 0.000000 21 O 3.406272 1.221143 3.573704 4.428201 2.500910 22 H 2.219351 3.288507 1.098112 2.928221 2.236295 23 H 3.288450 2.219556 2.236343 4.471386 1.098274 21 22 23 21 O 0.000000 22 H 4.471664 0.000000 23 H 2.928713 2.578613 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 1.305474 1.337820 0.078189 2 6 0 1.305945 -1.338143 0.079301 3 6 0 2.362038 -0.678710 -0.663385 4 6 0 2.361787 0.677793 -0.663884 5 1 0 1.212967 2.433706 -0.007266 6 1 0 1.212979 -2.433813 -0.005641 7 1 0 3.072165 -1.279893 -1.245997 8 1 0 3.072535 1.278737 -1.245994 9 6 0 1.005987 0.762366 1.428507 10 1 0 0.011445 1.143632 1.786677 11 1 0 1.778244 1.138778 2.153100 12 6 0 1.007132 -0.761729 1.429292 13 1 0 1.781144 -1.136394 2.152985 14 1 0 0.013705 -1.143797 1.789604 15 8 0 -2.119096 0.000402 0.237383 16 6 0 -1.444849 -1.141632 -0.230392 17 6 0 -1.444100 1.141810 -0.230835 18 6 0 -0.250473 -0.736276 -1.022756 19 8 0 -1.929635 -2.213799 0.096174 20 6 0 -0.250130 0.735482 -1.023352 21 8 0 -1.927594 2.214402 0.096230 22 1 0 -0.048791 -1.290149 -1.949254 23 1 0 -0.048656 1.288464 -1.950620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424421 0.8668898 0.6632487 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9306404592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.695888221981E-01 A.U. after 9 cycles Convg = 0.6713D-08 -V/T = 0.9985 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 -0.038144471 -0.014625110 -0.026943185 2 6 -0.038208481 0.014632954 -0.026877641 3 6 0.000042554 0.000007148 -0.000103397 4 6 0.000129083 0.000080066 0.000012510 5 1 0.000016921 -0.000120094 0.000012637 6 1 0.000010780 -0.000016983 0.000011887 7 1 0.000036285 -0.000011523 0.000021057 8 1 0.000000235 0.000013777 -0.000022692 9 6 0.000051628 -0.000027962 -0.000037188 10 1 -0.000001560 -0.000018386 0.000048041 11 1 0.000003430 0.000000301 -0.000015116 12 6 0.000027752 0.000044230 0.000009974 13 1 -0.000015215 0.000021008 0.000000553 14 1 -0.000015551 -0.000012717 -0.000009451 15 8 0.000012609 0.000004175 -0.000018654 16 6 -0.000017625 0.000028663 0.000010662 17 6 -0.000040981 -0.000024514 0.000031593 18 6 0.038094256 -0.014765552 0.026915056 19 8 -0.000015873 -0.000084987 0.000016909 20 6 0.038103778 0.014809517 0.026873495 21 8 -0.000051564 0.000110876 -0.000007173 22 1 -0.000000036 0.000009906 -0.000010763 23 1 -0.000017953 -0.000054793 0.000080887 ------------------------------------------------------------------- Cartesian Forces: Max 0.038208481 RMS 0.011782061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021703405 RMS 0.003139902 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016127 RMS(Int)= 0.00027104 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306172 1.337792 0.078431 2 6 0 1.305306 -1.338171 0.079072 3 6 0 2.361763 -0.678884 -0.663421 4 6 0 2.362121 0.677619 -0.663834 5 1 0 1.213739 2.433454 -0.007084 6 1 0 1.212267 -2.434065 -0.005810 7 1 0 3.071743 -1.280291 -1.245982 8 1 0 3.073017 1.278339 -1.245996 9 6 0 1.006301 0.762364 1.428557 10 1 0 0.011744 1.143717 1.786715 11 1 0 1.778638 1.138634 2.153140 12 6 0 1.006878 -0.761731 1.429254 13 1 0 1.780810 -1.136539 2.152959 14 1 0 0.013466 -1.143711 1.789578 15 8 0 -2.119066 0.000572 0.237390 16 6 0 -1.444907 -1.141545 -0.230335 17 6 0 -1.443983 1.141898 -0.230879 18 6 0 -0.250394 -0.736398 -1.022646 19 8 0 -1.929846 -2.213649 0.096207 20 6 0 -0.250150 0.735360 -1.023449 21 8 0 -1.927323 2.214551 0.096210 22 1 0 -0.048796 -1.290260 -1.949372 23 1 0 -0.048592 1.288353 -1.950488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.675963 0.000000 3 C 2.394076 1.449848 0.000000 4 C 1.449763 2.394197 1.356503 0.000000 5 H 1.102874 3.773720 3.381625 2.198421 0.000000 6 H 3.773966 1.103107 2.198739 3.381972 4.867519 7 H 3.424276 2.208940 1.097788 2.162377 4.333468 8 H 2.208932 3.424432 2.162405 1.097793 2.515175 9 C 1.497959 2.514510 2.879383 2.494700 2.212835 10 H 2.152079 3.278584 3.853263 3.427347 2.515140 11 H 2.137125 3.265020 3.402414 2.913473 2.581131 12 C 2.514418 1.498110 2.494368 2.879137 3.509283 13 H 3.263627 2.137233 2.911864 3.400502 4.210962 14 H 3.279783 2.152324 3.427503 3.853914 4.179086 15 O 3.680447 3.680166 4.620710 4.620783 4.133554 16 C 3.716300 2.774539 3.859061 4.241549 4.460813 17 C 2.774420 3.715562 4.240996 3.858683 2.963391 18 C 2.817363 1.999028 2.637369 2.992227 3.636346 19 O 4.804672 3.351562 4.620655 5.230495 5.611449 20 C 1.999801 2.816829 2.991955 2.637540 2.461603 21 O 3.350301 4.803334 5.229270 4.619432 3.150374 22 H 3.585328 2.439360 2.799687 3.367147 4.385489 23 H 2.440153 3.584799 3.366954 2.800002 2.584870 6 7 8 9 10 6 H 0.000000 7 H 2.515327 0.000000 8 H 4.333866 2.558631 0.000000 9 C 3.509556 3.948626 3.419178 0.000000 10 H 4.177909 4.943345 4.311247 1.123767 0.000000 11 H 4.212602 4.367762 3.639925 1.123878 1.804497 12 C 2.213209 3.418985 3.948136 1.524095 2.179175 13 H 2.582072 3.638677 4.365126 2.174961 2.909175 14 H 2.515066 4.311188 4.943874 2.179261 2.287431 15 O 4.133326 5.548468 5.548950 3.430325 2.871854 16 C 2.963375 4.631513 5.224848 3.519263 3.378275 17 C 4.460250 5.223908 4.631670 2.983567 2.487937 18 C 2.460772 3.373765 3.892828 3.135916 3.390584 19 O 3.151486 5.261988 6.246930 4.387799 4.230780 20 C 3.635863 3.891959 3.374580 2.755310 2.851731 21 O 5.610442 6.245483 5.261312 3.534140 2.786480 22 H 2.583796 3.198847 4.103432 4.091076 4.459401 23 H 4.384967 4.102530 3.200133 3.578745 3.740488 11 12 13 14 15 11 H 0.000000 12 C 2.175088 0.000000 13 H 2.275174 1.123922 0.000000 14 H 2.908111 1.123659 1.804329 0.000000 15 O 4.489697 3.431206 4.491265 2.875129 0.000000 16 C 4.612093 2.984919 4.010657 2.491366 1.406303 17 C 4.008596 3.519455 4.612294 3.380890 1.406285 18 C 4.209314 2.755574 3.790827 2.853792 2.371234 19 O 5.405704 3.536867 4.377142 2.790831 2.226772 20 C 3.790689 3.136424 4.209320 3.393158 2.371176 21 O 4.372951 4.386889 5.404653 4.232266 2.226747 22 H 5.105844 3.578953 4.494464 3.742339 3.276308 23 H 4.494546 4.091396 5.105399 4.461713 3.275981 16 17 18 19 20 16 C 0.000000 17 C 2.283443 0.000000 18 C 1.489550 2.362107 0.000000 19 O 1.221149 3.406280 2.500932 0.000000 20 C 2.362042 1.489523 1.471758 3.573746 0.000000 21 O 3.406279 1.221143 3.573798 4.428201 2.500910 22 H 2.219533 3.288640 1.098283 2.928377 2.236294 23 H 3.288316 2.219374 2.236344 4.471253 1.098102 21 22 23 21 O 0.000000 22 H 4.471797 0.000000 23 H 2.928557 2.578613 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 1.306346 1.337601 0.078424 2 6 0 1.305072 -1.338361 0.079066 3 6 0 2.361630 -0.679235 -0.663428 4 6 0 2.362194 0.677268 -0.663840 5 1 0 1.214079 2.433277 -0.007091 6 1 0 1.211866 -2.434241 -0.005817 7 1 0 3.071518 -1.280751 -1.245988 8 1 0 3.073182 1.277879 -1.246002 9 6 0 1.006388 0.762219 1.428551 10 1 0 0.011888 1.143724 1.786708 11 1 0 1.778782 1.138371 2.153133 12 6 0 1.006732 -0.761876 1.429248 13 1 0 1.780608 -1.136802 2.152952 14 1 0 0.013262 -1.143705 1.789572 15 8 0 -2.119096 0.000903 0.237383 16 6 0 -1.445110 -1.141317 -0.230342 17 6 0 -1.443839 1.142126 -0.230886 18 6 0 -0.250536 -0.736352 -1.022652 19 8 0 -1.930213 -2.213347 0.096200 20 6 0 -0.250068 0.735406 -1.023456 21 8 0 -1.927015 2.214853 0.096204 22 1 0 -0.049022 -1.290244 -1.949379 23 1 0 -0.048426 1.288369 -1.950495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424422 0.8668898 0.6632487 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9306370905 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.695888397027E-01 A.U. after 9 cycles Convg = 0.5956D-08 -V/T = 0.9985 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 -0.038162155 -0.014660233 -0.026940516 2 6 -0.038190898 0.014597971 -0.026880103 3 6 0.000046018 -0.000063271 -0.000104684 4 6 0.000125556 0.000009611 0.000013842 5 1 -0.000007030 0.000024666 -0.000004141 6 1 0.000034843 0.000127701 0.000028589 7 1 0.000035172 -0.000014074 0.000015804 8 1 0.000001362 0.000011193 -0.000017435 9 6 0.000002765 -0.000062691 0.000005129 10 1 0.000024025 -0.000001010 0.000035762 11 1 -0.000002944 -0.000015622 0.000004935 12 6 0.000076426 0.000009168 -0.000032448 13 1 -0.000008867 0.000005036 -0.000019512 14 1 -0.000040974 0.000004648 0.000002725 15 8 0.000012649 -0.000023531 -0.000018655 16 6 -0.000044152 0.000014832 0.000020651 17 6 -0.000014330 -0.000038395 0.000021582 18 6 0.038132639 -0.014786549 0.026855327 19 8 -0.000014621 -0.000082731 0.000016210 20 6 0.038065288 0.014788678 0.026933446 21 8 -0.000052789 0.000113109 -0.000006486 22 1 -0.000033148 0.000053118 0.000075430 23 1 0.000015165 -0.000011623 -0.000005449 ------------------------------------------------------------------- Cartesian Forces: Max 0.038190898 RMS 0.011782072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021699939 RMS 0.003139909 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 --- -0.02052 -0.00279 0.01337 0.01702 0.01807 Eigenvalues --- 0.01843 0.01982 0.02221 0.02283 0.02457 Eigenvalues --- 0.02589 0.02896 0.03101 0.03118 0.03302 Eigenvalues --- 0.03342 0.03646 0.03842 0.04404 0.04503 Eigenvalues --- 0.05113 0.05698 0.05888 0.06585 0.06623 Eigenvalues --- 0.07543 0.07769 0.08098 0.08840 0.09941 Eigenvalues --- 0.10562 0.10796 0.11974 0.13317 0.15917 Eigenvalues --- 0.15960 0.16506 0.17196 0.17790 0.17810 Eigenvalues --- 0.23080 0.23391 0.24221 0.25873 0.26923 Eigenvalues --- 0.27162 0.27630 0.28474 0.29038 0.29826 Eigenvalues --- 0.30513 0.31170 0.31174 0.32806 0.33928 Eigenvalues --- 0.33929 0.34122 0.37776 0.40398 0.42423 Eigenvalues --- 0.48385 0.94876 0.94879 Eigenvectors required to have negative eigenvalues: R9 R4 R10 R5 R15 1 0.44153 0.42957 0.26209 0.25467 0.25001 R14 D118 D115 D83 D95 1 0.24321 0.12457 -0.12430 -0.10451 0.10335 RFO step: Lambda0=3.353805909D-02 Lambda=-3.26107375D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.01486165 RMS(Int)= 0.00044823 Iteration 2 RMS(Cart)= 0.00039598 RMS(Int)= 0.00026105 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73981 -0.00116 0.00000 -0.02132 -0.02138 2.71843 R2 2.08410 0.00480 0.00000 -0.00069 -0.00066 2.08344 R3 2.83076 0.00147 0.00000 -0.00276 -0.00310 2.82766 R4 3.77945 -0.02170 0.00000 0.01293 0.01300 3.79246 R5 4.61141 -0.01191 0.00000 -0.00929 -0.00933 4.60207 R6 2.73978 -0.00114 0.00000 -0.02132 -0.02119 2.71859 R7 2.08411 0.00479 0.00000 -0.00127 -0.00136 2.08275 R8 2.83084 0.00145 0.00000 -0.00607 -0.00564 2.82521 R9 3.77946 -0.02170 0.00000 0.20370 0.20313 3.98258 R10 4.61075 -0.01191 0.00000 0.11840 0.11875 4.72950 R11 2.56355 -0.00255 0.00000 -0.00118 -0.00110 2.56245 R12 2.07452 0.00002 0.00000 -0.00180 -0.00180 2.07272 R13 2.07453 0.00001 0.00000 -0.00051 -0.00051 2.07402 R14 4.65180 -0.00997 0.00000 -0.00073 -0.00078 4.65102 R15 4.65117 -0.00997 0.00000 0.13812 0.13828 4.78944 R16 2.12368 -0.00200 0.00000 -0.00300 -0.00294 2.12074 R17 2.12382 -0.00001 0.00000 -0.00089 -0.00089 2.12293 R18 2.88012 -0.00006 0.00000 -0.00329 -0.00331 2.87682 R19 4.70161 -0.00494 0.00000 -0.02816 -0.02808 4.67353 R20 2.12391 -0.00002 0.00000 0.00041 0.00041 2.12431 R21 2.12355 -0.00198 0.00000 -0.00179 -0.00179 2.12176 R22 4.70842 -0.00498 0.00000 0.01182 0.01174 4.72016 R23 2.65753 -0.00025 0.00000 0.00363 0.00351 2.66104 R24 2.65752 -0.00024 0.00000 -0.00096 -0.00107 2.65644 R25 2.81476 0.00123 0.00000 -0.00572 -0.00573 2.80903 R26 2.30764 0.00009 0.00000 0.00040 0.00040 2.30804 R27 2.81475 0.00124 0.00000 0.00535 0.00536 2.82011 R28 2.30763 0.00012 0.00000 0.00006 0.00006 2.30768 R29 2.78107 0.00298 0.00000 -0.01113 -0.01105 2.77002 R30 2.07500 0.00583 0.00000 -0.00234 -0.00249 2.07251 R31 2.07498 0.00583 0.00000 0.00443 0.00447 2.07945 A1 2.06437 -0.00125 0.00000 -0.00317 -0.00302 2.06135 A2 2.01775 0.00037 0.00000 0.00304 0.00274 2.02049 A3 1.71908 -0.00170 0.00000 0.00613 0.00626 1.72534 A4 1.54041 -0.00238 0.00000 0.00401 0.00412 1.54453 A5 2.02060 -0.00173 0.00000 -0.00102 -0.00096 2.01964 A6 1.47970 0.00184 0.00000 -0.00969 -0.00967 1.47004 A7 1.79789 0.00194 0.00000 0.00300 0.00303 1.80092 A8 2.25298 0.00431 0.00000 0.00583 0.00584 2.25882 A9 2.06448 -0.00126 0.00000 0.02031 0.01865 2.08313 A10 2.01731 0.00037 0.00000 0.01651 0.01512 2.03244 A11 1.71927 -0.00171 0.00000 -0.02699 -0.02685 1.69242 A12 1.54057 -0.00239 0.00000 -0.01633 -0.01622 1.52435 A13 2.02074 -0.00173 0.00000 0.01903 0.01754 2.03829 A14 1.47928 0.00184 0.00000 -0.02040 -0.02013 1.45915 A15 1.79837 0.00194 0.00000 -0.03670 -0.03643 1.76195 A16 2.25359 0.00432 0.00000 -0.04709 -0.04703 2.20655 A17 2.04317 -0.00009 0.00000 0.00871 0.00884 2.05201 A18 2.08743 0.00003 0.00000 -0.00121 -0.00130 2.08613 A19 2.15020 0.00012 0.00000 -0.00787 -0.00793 2.14227 A20 2.04328 -0.00010 0.00000 0.00800 0.00795 2.05123 A21 2.08741 0.00003 0.00000 -0.00514 -0.00512 2.08229 A22 2.15018 0.00012 0.00000 -0.00330 -0.00329 2.14689 A23 1.91127 0.00098 0.00000 -0.00390 -0.00390 1.90737 A24 1.89126 0.00018 0.00000 0.00103 0.00105 1.89231 A25 1.96547 -0.00098 0.00000 0.00421 0.00400 1.96947 A26 1.86408 -0.00095 0.00000 -0.00306 -0.00310 1.86099 A27 1.91732 0.00072 0.00000 0.00380 0.00397 1.92129 A28 1.91150 0.00005 0.00000 -0.00252 -0.00247 1.90904 A29 1.83309 -0.00386 0.00000 0.01328 0.01328 1.84638 A30 1.96547 -0.00098 0.00000 0.00609 0.00614 1.97160 A31 1.89097 0.00018 0.00000 -0.00546 -0.00545 1.88551 A32 1.91171 0.00097 0.00000 0.00666 0.00688 1.91859 A33 1.91147 0.00004 0.00000 -0.00188 -0.00187 1.90959 A34 1.91729 0.00072 0.00000 -0.00339 -0.00371 1.91357 A35 1.86401 -0.00095 0.00000 -0.00251 -0.00249 1.86152 A36 1.83118 -0.00386 0.00000 0.02156 0.02153 1.85271 A37 1.89468 -0.00005 0.00000 -0.00211 -0.00225 1.89244 A38 1.58250 -0.00031 0.00000 0.00191 0.00203 1.58453 A39 1.53288 -0.00016 0.00000 0.01366 0.01354 1.54642 A40 1.58561 0.00085 0.00000 -0.00832 -0.00834 1.57727 A41 1.91812 0.00078 0.00000 -0.00075 -0.00058 1.91753 A42 2.01941 -0.00010 0.00000 -0.00218 -0.00220 2.01721 A43 2.34554 -0.00067 0.00000 0.00305 0.00287 2.34841 A44 1.58224 -0.00031 0.00000 -0.00125 -0.00127 1.58097 A45 1.53352 -0.00017 0.00000 0.00543 0.00536 1.53887 A46 1.58452 0.00087 0.00000 0.00116 0.00121 1.58574 A47 1.91815 0.00077 0.00000 -0.00060 -0.00063 1.91752 A48 2.01939 -0.00009 0.00000 -0.00033 -0.00036 2.01903 A49 2.34551 -0.00067 0.00000 0.00104 0.00108 2.34659 A50 1.82244 0.00068 0.00000 -0.01369 -0.01380 1.80864 A51 1.87660 0.00084 0.00000 -0.02144 -0.02150 1.85510 A52 1.64009 -0.00001 0.00000 -0.00299 -0.00323 1.63685 A53 2.33198 0.00263 0.00000 -0.03377 -0.03369 2.29829 A54 1.46216 0.00083 0.00000 -0.02935 -0.02896 1.43320 A55 1.84680 -0.00076 0.00000 0.00497 0.00463 1.85143 A56 2.04758 -0.00180 0.00000 0.02340 0.02192 2.06950 A57 2.09894 -0.00062 0.00000 0.02881 0.02769 2.12663 A58 1.82176 0.00069 0.00000 -0.00842 -0.00842 1.81333 A59 1.87668 0.00084 0.00000 0.01203 0.01200 1.88868 A60 1.63950 0.00000 0.00000 -0.00694 -0.00694 1.63255 A61 2.33194 0.00263 0.00000 0.01261 0.01258 2.34453 A62 1.46260 0.00082 0.00000 -0.01445 -0.01439 1.44821 A63 1.84677 -0.00076 0.00000 -0.00123 -0.00118 1.84559 A64 2.04763 -0.00179 0.00000 0.00775 0.00773 2.05536 A65 2.09903 -0.00063 0.00000 0.00215 0.00211 2.10115 D1 -3.01462 -0.00337 0.00000 -0.01736 -0.01744 -3.03207 D2 0.05632 -0.00246 0.00000 -0.02421 -0.02423 0.03209 D3 0.76149 0.00130 0.00000 -0.01526 -0.01523 0.74625 D4 -2.45075 0.00220 0.00000 -0.02211 -0.02202 -2.47277 D5 -1.13930 -0.00011 0.00000 -0.02313 -0.02316 -1.16246 D6 1.93165 0.00080 0.00000 -0.02998 -0.02995 1.90170 D7 -1.56381 -0.00245 0.00000 -0.02591 -0.02592 -1.58973 D8 1.50714 -0.00154 0.00000 -0.03277 -0.03271 1.47443 D9 -2.86630 -0.00184 0.00000 0.00280 0.00270 -2.86360 D10 1.38966 -0.00134 0.00000 0.00799 0.00792 1.39758 D11 -0.72758 -0.00089 0.00000 0.00775 0.00773 -0.71985 D12 0.89365 0.00255 0.00000 0.00569 0.00566 0.89931 D13 -1.13357 0.00306 0.00000 0.01088 0.01088 -1.12270 D14 3.03238 0.00350 0.00000 0.01065 0.01069 3.04306 D15 -1.01285 -0.00260 0.00000 0.01285 0.01284 -1.00001 D16 -3.04008 -0.00209 0.00000 0.01803 0.01806 -3.02202 D17 1.12587 -0.00165 0.00000 0.01780 0.01787 1.14374 D18 -0.94228 -0.00159 0.00000 0.01680 0.01670 -0.92559 D19 -2.96951 -0.00109 0.00000 0.02198 0.02191 -2.94759 D20 1.19644 -0.00064 0.00000 0.02175 0.02172 1.21816 D21 2.96897 0.00037 0.00000 0.00102 0.00087 2.96983 D22 1.01276 0.00059 0.00000 0.00127 0.00115 1.01391 D23 0.89404 -0.00001 0.00000 -0.00525 -0.00519 0.88885 D24 -1.06217 0.00020 0.00000 -0.00499 -0.00491 -1.06708 D25 3.01421 0.00338 0.00000 -0.04659 -0.04694 2.96727 D26 -0.05551 0.00245 0.00000 -0.04068 -0.04097 -0.09648 D27 -0.76213 -0.00129 0.00000 0.04667 0.04698 -0.71514 D28 2.45134 -0.00222 0.00000 0.05257 0.05296 2.50429 D29 1.13919 0.00012 0.00000 -0.00542 -0.00537 1.13382 D30 -1.93053 -0.00081 0.00000 0.00048 0.00060 -1.92993 D31 1.56381 0.00246 0.00000 -0.01249 -0.01261 1.55120 D32 -1.50591 0.00153 0.00000 -0.00659 -0.00664 -1.51255 D33 0.72959 0.00088 0.00000 -0.05398 -0.05425 0.67533 D34 -1.38740 0.00133 0.00000 -0.05176 -0.05205 -1.43945 D35 2.86858 0.00184 0.00000 -0.04934 -0.04975 2.81883 D36 -3.03059 -0.00352 0.00000 0.03740 0.03765 -2.99294 D37 1.13561 -0.00307 0.00000 0.03961 0.03985 1.17546 D38 -0.89160 -0.00256 0.00000 0.04203 0.04215 -0.84945 D39 -1.12420 0.00165 0.00000 -0.00786 -0.00776 -1.13196 D40 3.04200 0.00210 0.00000 -0.00564 -0.00556 3.03644 D41 1.01480 0.00260 0.00000 -0.00322 -0.00326 1.01154 D42 -1.19471 0.00064 0.00000 -0.00818 -0.00826 -1.20297 D43 2.97149 0.00109 0.00000 -0.00596 -0.00606 2.96543 D44 0.94428 0.00159 0.00000 -0.00354 -0.00376 0.94052 D45 -2.96888 -0.00038 0.00000 0.01585 0.01556 -2.95332 D46 -1.01235 -0.00059 0.00000 0.00665 0.00643 -1.00593 D47 -0.89420 0.00001 0.00000 0.01318 0.01315 -0.88106 D48 1.06232 -0.00021 0.00000 0.00398 0.00401 1.06633 D49 0.00006 -0.00001 0.00000 -0.01339 -0.01322 -0.01317 D50 -3.06813 -0.00095 0.00000 -0.00621 -0.00611 -3.07424 D51 3.06697 0.00096 0.00000 -0.01919 -0.01907 3.04789 D52 -0.00122 0.00002 0.00000 -0.01201 -0.01196 -0.01318 D53 0.69345 -0.00114 0.00000 -0.00848 -0.00854 0.68491 D54 2.73784 -0.00095 0.00000 -0.01098 -0.01102 2.72682 D55 -1.47370 -0.00105 0.00000 -0.01370 -0.01360 -1.48730 D56 -0.00127 0.00000 0.00000 0.02696 0.02689 0.02562 D57 2.10399 -0.00039 0.00000 0.02275 0.02271 2.12670 D58 -2.13714 -0.00109 0.00000 0.01663 0.01647 -2.12067 D59 2.13405 0.00110 0.00000 0.02760 0.02753 2.16158 D60 -2.04387 0.00071 0.00000 0.02339 0.02335 -2.02052 D61 -0.00181 0.00001 0.00000 0.01727 0.01711 0.01530 D62 -2.10693 0.00039 0.00000 0.02463 0.02464 -2.08229 D63 -0.00167 0.00000 0.00000 0.02042 0.02046 0.01878 D64 2.04039 -0.00070 0.00000 0.01430 0.01422 2.05461 D65 1.83543 -0.00038 0.00000 0.00537 0.00547 1.84090 D66 -0.08254 -0.00117 0.00000 0.00594 0.00607 -0.07647 D67 -2.42811 -0.00047 0.00000 0.00504 0.00510 -2.42300 D68 -0.69472 0.00114 0.00000 -0.03655 -0.03649 -0.73121 D69 1.47270 0.00105 0.00000 -0.02665 -0.02659 1.44611 D70 -2.73895 0.00095 0.00000 -0.03218 -0.03224 -2.77119 D71 -1.83401 0.00038 0.00000 0.00702 0.00716 -1.82684 D72 0.08392 0.00117 0.00000 0.00619 0.00655 0.09048 D73 2.42949 0.00047 0.00000 0.00933 0.00949 2.43898 D74 1.55593 0.00079 0.00000 -0.00243 -0.00250 1.55342 D75 0.02122 0.00108 0.00000 -0.01766 -0.01763 0.00358 D76 -3.13438 0.00158 0.00000 -0.01080 -0.01083 3.13797 D77 -1.55618 -0.00078 0.00000 -0.00047 -0.00038 -1.55657 D78 -0.02089 -0.00108 0.00000 0.00486 0.00485 -0.01604 D79 3.13546 -0.00159 0.00000 -0.00114 -0.00111 3.13435 D80 0.39513 0.00068 0.00000 -0.01128 -0.01142 0.38372 D81 0.81862 0.00239 0.00000 -0.02085 -0.02090 0.79772 D82 -1.58271 -0.00024 0.00000 0.01635 0.01636 -1.56635 D83 2.30283 0.00327 0.00000 -0.05484 -0.05511 2.24772 D84 1.96465 0.00026 0.00000 -0.00427 -0.00434 1.96031 D85 2.38814 0.00197 0.00000 -0.01384 -0.01382 2.37431 D86 -0.01319 -0.00065 0.00000 0.02336 0.02343 0.01024 D87 -2.41084 0.00286 0.00000 -0.04784 -0.04803 -2.45887 D88 -1.15928 -0.00038 0.00000 -0.01285 -0.01288 -1.17216 D89 -0.73580 0.00133 0.00000 -0.02242 -0.02237 -0.75816 D90 -3.13713 -0.00130 0.00000 0.01478 0.01489 -3.12223 D91 0.74842 0.00221 0.00000 -0.05641 -0.05657 0.69184 D92 -0.39580 -0.00068 0.00000 0.00103 0.00100 -0.39479 D93 -0.81916 -0.00240 0.00000 0.00025 0.00022 -0.81894 D94 1.58183 0.00023 0.00000 0.01041 0.01037 1.59220 D95 -2.30356 -0.00328 0.00000 0.01989 0.01992 -2.28364 D96 -1.96527 -0.00026 0.00000 0.00037 0.00039 -1.96488 D97 -2.38863 -0.00197 0.00000 -0.00041 -0.00039 -2.38903 D98 0.01236 0.00065 0.00000 0.00975 0.00975 0.02211 D99 2.41015 -0.00286 0.00000 0.01923 0.01931 2.42946 D100 1.15771 0.00040 0.00000 0.00791 0.00790 1.16561 D101 0.73435 -0.00132 0.00000 0.00714 0.00712 0.74146 D102 3.13534 0.00131 0.00000 0.01730 0.01727 -3.13058 D103 -0.75005 -0.00220 0.00000 0.02678 0.02682 -0.72323 D104 -0.00027 0.00001 0.00000 -0.00197 -0.00189 -0.00216 D105 0.00857 0.00013 0.00000 -0.00050 -0.00042 0.00814 D106 -1.93944 -0.00079 0.00000 0.00299 0.00308 -1.93636 D107 1.97265 0.00346 0.00000 -0.00968 -0.00965 1.96301 D108 -0.00931 -0.00012 0.00000 -0.00233 -0.00238 -0.01170 D109 -0.00048 0.00000 0.00000 -0.00085 -0.00091 -0.00139 D110 -1.94848 -0.00092 0.00000 0.00263 0.00259 -1.94589 D111 1.96361 0.00333 0.00000 -0.01004 -0.01014 1.95347 D112 1.93966 0.00079 0.00000 -0.02437 -0.02444 1.91522 D113 1.94850 0.00092 0.00000 -0.02289 -0.02297 1.92553 D114 0.00049 0.00000 0.00000 -0.01941 -0.01947 -0.01898 D115 -2.37060 0.00424 0.00000 -0.03208 -0.03219 -2.40280 D116 -1.97257 -0.00346 0.00000 0.04615 0.04647 -1.92610 D117 -1.96373 -0.00333 0.00000 0.04762 0.04794 -1.91579 D118 2.37145 -0.00425 0.00000 0.05111 0.05144 2.42289 D119 0.00036 -0.00001 0.00000 0.03843 0.03871 0.03907 Item Value Threshold Converged? Maximum Force 0.021703 0.000450 NO RMS Force 0.003142 0.000300 NO Maximum Displacement 0.103691 0.001800 NO RMS Displacement 0.014926 0.001200 NO Predicted change in Energy= 9.869467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305456 1.326918 0.074924 2 6 0 1.360620 -1.359093 0.105955 3 6 0 2.377738 -0.681082 -0.652593 4 6 0 2.355042 0.674691 -0.661517 5 1 0 1.214100 2.422286 -0.010791 6 1 0 1.247246 -2.450550 0.003042 7 1 0 3.085258 -1.266525 -1.252355 8 1 0 3.048854 1.280352 -1.258473 9 6 0 1.004446 0.753857 1.423997 10 1 0 0.008313 1.133937 1.774274 11 1 0 1.769144 1.138285 2.151663 12 6 0 1.016585 -0.768397 1.435558 13 1 0 1.773720 -1.130312 2.183523 14 1 0 0.017978 -1.151159 1.777502 15 8 0 -2.127080 0.014156 0.241502 16 6 0 -1.460461 -1.130773 -0.235657 17 6 0 -1.446298 1.151819 -0.225763 18 6 0 -0.284299 -0.727715 -1.050387 19 8 0 -1.944685 -2.200843 0.099306 20 6 0 -0.261076 0.737825 -1.032564 21 8 0 -1.921301 2.226561 0.106753 22 1 0 -0.054058 -1.299131 -1.957733 23 1 0 -0.044335 1.302302 -1.951948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.686757 0.000000 3 C 2.389798 1.438618 0.000000 4 C 1.438533 2.390432 1.355992 0.000000 5 H 1.102508 3.786017 3.375923 2.186157 0.000000 6 H 3.778601 1.102145 2.199747 3.381713 4.872969 7 H 3.413988 2.197260 1.096834 2.156531 4.318570 8 H 2.195348 3.417378 2.159794 1.097523 2.495405 9 C 1.496331 2.515682 2.873536 2.485910 2.210481 10 H 2.146535 3.290475 3.846837 3.413374 2.510024 11 H 2.136220 3.254030 3.397696 2.910701 2.575449 12 C 2.514979 1.495034 2.494141 2.876055 3.508760 13 H 3.271612 2.130559 2.934315 3.419097 4.212973 14 H 3.270663 2.154065 3.419766 3.839845 4.171116 15 O 3.678776 3.750765 4.645013 4.619650 4.126284 16 C 3.713085 2.850847 3.886879 4.242538 4.452872 17 C 2.773666 3.780676 4.262037 3.855869 2.956014 18 C 2.831106 2.107492 2.691998 3.013981 3.639844 19 O 4.796781 3.410811 4.643099 5.228308 5.600300 20 C 2.006883 2.884994 3.020101 2.643054 2.461214 21 O 3.349975 4.860857 5.245258 4.613638 3.143702 22 H 3.588329 2.502742 2.828251 3.373413 4.387226 23 H 2.435313 3.645804 3.389479 2.795732 2.570236 6 7 8 9 10 6 H 0.000000 7 H 2.521155 0.000000 8 H 4.330917 2.547145 0.000000 9 C 3.513729 3.946465 3.413568 0.000000 10 H 4.185782 4.938654 4.296962 1.122246 0.000000 11 H 4.215292 4.370654 3.645116 1.123408 1.800824 12 C 2.221475 3.428181 3.947822 1.522346 2.179499 13 H 2.602826 3.680211 4.391424 2.172270 2.900167 14 H 2.519569 4.312952 4.931085 2.174206 2.285119 15 O 4.185417 5.571375 5.535654 3.428105 2.857132 16 C 3.021666 4.660007 5.214749 3.518814 3.365418 17 C 4.503843 5.238061 4.614045 2.980978 2.473128 18 C 2.534463 3.418336 3.896863 3.158876 3.395598 19 O 3.203131 5.291528 6.236804 4.379775 4.211945 20 C 3.676037 3.906876 3.361697 2.763421 2.847423 21 O 5.650294 6.254156 5.240382 3.530437 2.774503 22 H 2.619885 3.217751 4.095212 4.095277 4.455513 23 H 4.424259 4.108851 3.170049 3.577393 3.730395 11 12 13 14 15 11 H 0.000000 12 C 2.171310 0.000000 13 H 2.268825 1.124139 0.000000 14 H 2.906567 1.122786 1.802198 0.000000 15 O 4.482515 3.452649 4.505273 2.884186 0.000000 16 C 4.612837 3.009989 4.038856 2.497801 1.408164 17 C 3.998925 3.537373 4.623992 3.385393 1.405730 18 C 4.236946 2.806043 3.854310 2.875350 2.369640 19 O 5.399487 3.550576 4.395058 2.787512 2.227040 20 C 3.797560 3.161131 4.239522 3.397441 2.372533 21 O 4.357222 4.400758 5.406917 4.238066 2.226037 22 H 5.113922 3.597552 4.529821 3.738859 3.295266 23 H 4.489458 4.109567 5.130795 4.464544 3.287608 16 17 18 19 20 16 C 0.000000 17 C 2.282658 0.000000 18 C 1.486472 2.358580 0.000000 19 O 1.221361 3.405055 2.499757 0.000000 20 C 2.359077 1.492338 1.465832 3.570915 0.000000 21 O 3.406070 1.221174 3.570224 4.427472 2.504142 22 H 2.229767 3.308355 1.096724 2.935808 2.246772 23 H 3.297108 2.228870 2.234136 4.482298 1.100399 21 22 23 21 O 0.000000 22 H 4.492128 0.000000 23 H 2.935218 2.601458 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 -1.286810 -1.343915 0.075074 2 6 0 -1.381498 1.341093 0.095879 3 6 0 -2.386512 0.645394 -0.662787 4 6 0 -2.343884 -0.709923 -0.666562 5 1 0 -1.179148 -2.438133 -0.006288 6 1 0 -1.283890 2.433708 -0.010832 7 1 0 -3.100944 1.218145 -1.266598 8 1 0 -3.027124 -1.327928 -1.263060 9 6 0 -0.997866 -0.761485 1.422773 10 1 0 0.002799 -1.125581 1.777088 11 1 0 -1.758783 -1.154404 2.149867 12 6 0 -1.032390 0.760459 1.428589 13 1 0 -1.796761 1.113983 2.173200 14 1 0 -0.040433 1.159122 1.771714 15 8 0 2.125617 0.019760 0.245736 16 6 0 1.443537 1.152989 -0.237466 17 6 0 1.462872 -1.129513 -0.219041 18 6 0 0.275609 0.729666 -1.053763 19 8 0 1.911095 2.231295 0.094749 20 6 0 0.273864 -0.735981 -1.030500 21 8 0 1.952715 -2.195916 0.118752 22 1 0 0.039434 1.294262 -1.963848 23 1 0 0.067902 -1.306993 -1.948324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389931 0.8588585 0.6593257 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1511938588 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.595948066783E-01 A.U. after 18 cycles Convg = 0.7168D-08 -V/T = 0.9987 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 -0.035133533 -0.010294697 -0.021428630 2 6 -0.033151303 0.013453127 -0.021932178 3 6 -0.001127445 -0.008032292 0.000429331 4 6 0.002337694 0.005287007 -0.002260875 5 1 -0.000768065 0.000713081 0.000124083 6 1 -0.000034953 0.001045499 0.000239653 7 1 0.000749308 -0.000770413 -0.001009915 8 1 0.000533668 -0.000007664 -0.001204087 9 6 -0.000637485 0.000578897 0.000138175 10 1 -0.001130940 -0.000123107 0.000775312 11 1 0.000574354 0.000331235 0.000092507 12 6 0.000055775 -0.001444873 -0.000762909 13 1 0.000286895 -0.000235060 0.000329757 14 1 -0.000691095 -0.000815756 -0.000259868 15 8 0.001283968 -0.000068979 0.000119333 16 6 0.001237142 -0.000077612 -0.001661757 17 6 0.000596267 -0.000299379 -0.000558814 18 6 0.031771483 -0.007664366 0.023624778 19 8 0.000105544 -0.000318464 0.000263754 20 6 0.032601940 0.008172672 0.021472162 21 8 0.000410835 0.000281988 -0.000136453 22 1 0.000423527 0.000644341 0.001748040 23 1 -0.000293582 -0.000355188 0.001858600 ------------------------------------------------------------------- Cartesian Forces: Max 0.035133533 RMS 0.010007230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018512388 RMS 0.002745156 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 --- -0.02213 -0.00161 0.01340 0.01683 0.01804 Eigenvalues --- 0.01828 0.01981 0.02207 0.02265 0.02422 Eigenvalues --- 0.02567 0.02871 0.03039 0.03077 0.03242 Eigenvalues --- 0.03322 0.03579 0.03824 0.04388 0.04511 Eigenvalues --- 0.05107 0.05722 0.05916 0.06587 0.06689 Eigenvalues --- 0.07551 0.08059 0.08192 0.08845 0.10073 Eigenvalues --- 0.10663 0.11027 0.12167 0.13506 0.15906 Eigenvalues --- 0.15955 0.16495 0.17225 0.17809 0.17856 Eigenvalues --- 0.23284 0.23470 0.24349 0.25960 0.27041 Eigenvalues --- 0.27404 0.27888 0.28737 0.29072 0.29804 Eigenvalues --- 0.30541 0.31170 0.31175 0.32813 0.33928 Eigenvalues --- 0.33935 0.34231 0.37750 0.40409 0.42415 Eigenvalues --- 0.48454 0.94876 0.94879 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 0.43019 0.41534 0.24852 0.23713 0.23205 R5 D118 D115 D83 D87 1 0.22684 0.13862 -0.12543 -0.12245 -0.11460 RFO step: Lambda0=2.577766617D-02 Lambda=-6.57794600D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.01863923 RMS(Int)= 0.00064613 Iteration 2 RMS(Cart)= 0.00059861 RMS(Int)= 0.00040651 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00040651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71843 0.00268 0.00000 -0.00250 -0.00247 2.71596 R2 2.08344 0.00436 0.00000 0.00534 0.00543 2.08887 R3 2.82766 0.00243 0.00000 0.00387 0.00334 2.83100 R4 3.79246 -0.01851 0.00000 -0.00371 -0.00356 3.78890 R5 4.60207 -0.01117 0.00000 -0.03955 -0.03954 4.56253 R6 2.71859 -0.00209 0.00000 -0.02583 -0.02547 2.69313 R7 2.08275 0.00270 0.00000 -0.00495 -0.00476 2.07799 R8 2.82521 0.00066 0.00000 -0.01201 -0.01167 2.81353 R9 3.98258 -0.01800 0.00000 0.19766 0.19674 4.17932 R10 4.72950 -0.01122 0.00000 0.08330 0.08355 4.81305 R11 2.56245 0.00348 0.00000 0.01770 0.01811 2.58056 R12 2.07272 0.00145 0.00000 0.00450 0.00450 2.07721 R13 2.07402 0.00099 0.00000 0.00385 0.00385 2.07786 R14 4.65102 -0.00820 0.00000 -0.01245 -0.01257 4.63845 R15 4.78944 -0.00852 0.00000 0.13654 0.13618 4.92562 R16 2.12074 -0.00100 0.00000 -0.00027 -0.00023 2.12051 R17 2.12293 0.00056 0.00000 0.00181 0.00181 2.12474 R18 2.87682 0.00174 0.00000 0.00300 0.00294 2.87976 R19 4.67353 -0.00430 0.00000 -0.05598 -0.05581 4.61773 R20 2.12431 0.00049 0.00000 0.00287 0.00287 2.12718 R21 2.12176 -0.00153 0.00000 0.00007 0.00014 2.12190 R22 4.72016 -0.00493 0.00000 -0.01778 -0.01738 4.70278 R23 2.66104 -0.00103 0.00000 0.00202 0.00194 2.66298 R24 2.65644 -0.00102 0.00000 -0.00268 -0.00274 2.65370 R25 2.80903 -0.00066 0.00000 -0.01507 -0.01505 2.79397 R26 2.30804 0.00031 0.00000 0.00079 0.00079 2.30882 R27 2.82011 -0.00010 0.00000 0.00025 0.00030 2.82041 R28 2.30768 0.00005 0.00000 -0.00002 -0.00002 2.30767 R29 2.77002 -0.00007 0.00000 -0.02643 -0.02667 2.74335 R30 2.07251 0.00362 0.00000 -0.00721 -0.00709 2.06542 R31 2.07945 0.00368 0.00000 0.00058 0.00060 2.08005 A1 2.06135 -0.00110 0.00000 0.00473 0.00500 2.06636 A2 2.02049 0.00094 0.00000 0.01085 0.01020 2.03069 A3 1.72534 -0.00205 0.00000 -0.00734 -0.00706 1.71828 A4 1.54453 -0.00261 0.00000 -0.00757 -0.00719 1.53735 A5 2.01964 -0.00166 0.00000 -0.00544 -0.00535 2.01429 A6 1.47004 0.00175 0.00000 -0.01181 -0.01183 1.45820 A7 1.80092 0.00150 0.00000 -0.00137 -0.00123 1.79969 A8 2.25882 0.00335 0.00000 0.00380 0.00385 2.26267 A9 2.08313 -0.00226 0.00000 0.01210 0.00989 2.09302 A10 2.03244 0.00224 0.00000 0.03207 0.03015 2.06258 A11 1.69242 -0.00177 0.00000 -0.03986 -0.03917 1.65325 A12 1.52435 -0.00290 0.00000 -0.03497 -0.03430 1.49005 A13 2.03829 -0.00176 0.00000 0.01079 0.00885 2.04713 A14 1.45915 0.00207 0.00000 -0.01776 -0.01740 1.44175 A15 1.76195 0.00150 0.00000 -0.04088 -0.04042 1.72153 A16 2.20655 0.00328 0.00000 -0.04810 -0.04823 2.15832 A17 2.05201 -0.00055 0.00000 0.00546 0.00550 2.05751 A18 2.08613 0.00026 0.00000 -0.00006 -0.00022 2.08591 A19 2.14227 0.00034 0.00000 -0.00701 -0.00714 2.13513 A20 2.05123 -0.00172 0.00000 0.00458 0.00431 2.05554 A21 2.08229 0.00146 0.00000 0.00210 0.00214 2.08443 A22 2.14689 0.00030 0.00000 -0.00826 -0.00824 2.13866 A23 1.90737 0.00078 0.00000 0.00071 0.00071 1.90809 A24 1.89231 0.00014 0.00000 -0.00306 -0.00303 1.88928 A25 1.96947 -0.00101 0.00000 0.00463 0.00432 1.97379 A26 1.86099 -0.00079 0.00000 -0.00328 -0.00331 1.85768 A27 1.92129 0.00052 0.00000 0.00070 0.00096 1.92226 A28 1.90904 0.00037 0.00000 -0.00022 -0.00017 1.90887 A29 1.84638 -0.00383 0.00000 0.00805 0.00797 1.85434 A30 1.97160 -0.00078 0.00000 0.00617 0.00634 1.97794 A31 1.88551 0.00005 0.00000 -0.00546 -0.00549 1.88003 A32 1.91859 0.00057 0.00000 -0.00028 -0.00016 1.91843 A33 1.90959 0.00040 0.00000 0.00043 0.00037 1.90997 A34 1.91357 0.00059 0.00000 0.00454 0.00406 1.91764 A35 1.86152 -0.00084 0.00000 -0.00627 -0.00606 1.85545 A36 1.85271 -0.00359 0.00000 0.02208 0.02177 1.87448 A37 1.89244 -0.00027 0.00000 -0.00337 -0.00357 1.88886 A38 1.58453 -0.00018 0.00000 -0.00331 -0.00311 1.58142 A39 1.54642 0.00031 0.00000 0.01692 0.01686 1.56329 A40 1.57727 0.00021 0.00000 -0.01214 -0.01222 1.56505 A41 1.91753 0.00041 0.00000 -0.00378 -0.00355 1.91399 A42 2.01721 0.00001 0.00000 -0.00019 -0.00019 2.01703 A43 2.34841 -0.00042 0.00000 0.00398 0.00375 2.35216 A44 1.58097 -0.00047 0.00000 -0.00740 -0.00753 1.57345 A45 1.53887 0.00048 0.00000 0.01289 0.01290 1.55177 A46 1.58574 0.00038 0.00000 0.00078 0.00084 1.58658 A47 1.91752 0.00051 0.00000 -0.00211 -0.00216 1.91536 A48 2.01903 0.00029 0.00000 0.00378 0.00377 2.02280 A49 2.34659 -0.00080 0.00000 -0.00158 -0.00156 2.34503 A50 1.80864 0.00026 0.00000 -0.01843 -0.01858 1.79006 A51 1.85510 0.00136 0.00000 -0.01569 -0.01592 1.83918 A52 1.63685 -0.00057 0.00000 -0.01244 -0.01280 1.62405 A53 2.29829 0.00254 0.00000 -0.02849 -0.02839 2.26990 A54 1.43320 0.00074 0.00000 -0.04189 -0.04119 1.39201 A55 1.85143 -0.00005 0.00000 0.01016 0.00993 1.86137 A56 2.06950 -0.00192 0.00000 0.02030 0.01790 2.08740 A57 2.12663 -0.00049 0.00000 0.03231 0.03065 2.15728 A58 1.81333 0.00038 0.00000 -0.01159 -0.01166 1.80167 A59 1.88868 0.00110 0.00000 0.01421 0.01410 1.90278 A60 1.63255 -0.00044 0.00000 -0.01318 -0.01320 1.61936 A61 2.34453 0.00268 0.00000 0.01750 0.01743 2.36195 A62 1.44821 0.00054 0.00000 -0.02332 -0.02321 1.42500 A63 1.84559 -0.00061 0.00000 -0.00118 -0.00105 1.84454 A64 2.05536 -0.00189 0.00000 0.00550 0.00541 2.06077 A65 2.10115 -0.00022 0.00000 0.01086 0.01071 2.11186 D1 -3.03207 -0.00268 0.00000 -0.02092 -0.02101 -3.05308 D2 0.03209 -0.00215 0.00000 -0.04335 -0.04337 -0.01128 D3 0.74625 0.00072 0.00000 -0.03463 -0.03464 0.71161 D4 -2.47277 0.00124 0.00000 -0.05706 -0.05700 -2.52977 D5 -1.16246 -0.00018 0.00000 -0.03252 -0.03257 -1.19503 D6 1.90170 0.00035 0.00000 -0.05496 -0.05493 1.84677 D7 -1.58973 -0.00200 0.00000 -0.03890 -0.03895 -1.62868 D8 1.47443 -0.00147 0.00000 -0.06134 -0.06131 1.41312 D9 -2.86360 -0.00123 0.00000 0.01752 0.01740 -2.84620 D10 1.39758 -0.00079 0.00000 0.02272 0.02261 1.42019 D11 -0.71985 -0.00069 0.00000 0.02213 0.02216 -0.69769 D12 0.89931 0.00191 0.00000 0.00056 0.00057 0.89988 D13 -1.12270 0.00235 0.00000 0.00576 0.00578 -1.11692 D14 3.04306 0.00245 0.00000 0.00517 0.00532 3.04838 D15 -1.00001 -0.00241 0.00000 0.01234 0.01234 -0.98767 D16 -3.02202 -0.00197 0.00000 0.01753 0.01755 -3.00447 D17 1.14374 -0.00187 0.00000 0.01695 0.01709 1.16083 D18 -0.92559 -0.00144 0.00000 0.02060 0.02049 -0.90510 D19 -2.94759 -0.00100 0.00000 0.02580 0.02570 -2.92189 D20 1.21816 -0.00090 0.00000 0.02522 0.02524 1.24341 D21 2.96983 0.00109 0.00000 0.00257 0.00201 2.97184 D22 1.01391 0.00116 0.00000 0.00349 0.00298 1.01688 D23 0.88885 0.00034 0.00000 -0.00603 -0.00604 0.88281 D24 -1.06708 0.00042 0.00000 -0.00512 -0.00508 -1.07215 D25 2.96727 0.00276 0.00000 -0.05285 -0.05316 2.91411 D26 -0.09648 0.00212 0.00000 -0.02998 -0.03013 -0.12661 D27 -0.71514 -0.00115 0.00000 0.05575 0.05646 -0.65868 D28 2.50429 -0.00179 0.00000 0.07863 0.07949 2.58378 D29 1.13382 0.00020 0.00000 -0.00461 -0.00480 1.12901 D30 -1.92993 -0.00045 0.00000 0.01827 0.01822 -1.91171 D31 1.55120 0.00173 0.00000 -0.01055 -0.01108 1.54012 D32 -1.51255 0.00109 0.00000 0.01233 0.01195 -1.50060 D33 0.67533 0.00141 0.00000 -0.06288 -0.06364 0.61170 D34 -1.43945 0.00137 0.00000 -0.06357 -0.06432 -1.50377 D35 2.81883 0.00204 0.00000 -0.05287 -0.05397 2.76486 D36 -2.99294 -0.00259 0.00000 0.04306 0.04319 -2.94975 D37 1.17546 -0.00263 0.00000 0.04237 0.04251 1.21797 D38 -0.84945 -0.00196 0.00000 0.05308 0.05286 -0.79659 D39 -1.13196 0.00192 0.00000 -0.00397 -0.00393 -1.13589 D40 3.03644 0.00188 0.00000 -0.00467 -0.00461 3.03183 D41 1.01154 0.00255 0.00000 0.00604 0.00574 1.01728 D42 -1.20297 0.00105 0.00000 -0.00552 -0.00553 -1.20850 D43 2.96543 0.00102 0.00000 -0.00621 -0.00621 2.95922 D44 0.94052 0.00168 0.00000 0.00449 0.00414 0.94466 D45 -2.95332 -0.00277 0.00000 -0.00599 -0.00645 -2.95977 D46 -1.00593 -0.00221 0.00000 -0.00819 -0.00865 -1.01457 D47 -0.88106 -0.00056 0.00000 0.00611 0.00624 -0.87482 D48 1.06633 0.00000 0.00000 0.00391 0.00405 1.07038 D49 -0.01317 -0.00015 0.00000 -0.00940 -0.00910 -0.02227 D50 -3.07424 -0.00075 0.00000 0.01340 0.01348 -3.06075 D51 3.04789 0.00051 0.00000 -0.03272 -0.03246 3.01543 D52 -0.01318 -0.00009 0.00000 -0.00991 -0.00988 -0.02306 D53 0.68491 -0.00110 0.00000 -0.01068 -0.01081 0.67410 D54 2.72682 -0.00097 0.00000 -0.01570 -0.01581 2.71101 D55 -1.48730 -0.00071 0.00000 -0.01749 -0.01741 -1.50472 D56 0.02562 0.00009 0.00000 0.02878 0.02860 0.05422 D57 2.12670 -0.00008 0.00000 0.02620 0.02606 2.15276 D58 -2.12067 -0.00054 0.00000 0.02148 0.02128 -2.09938 D59 2.16158 0.00076 0.00000 0.03346 0.03328 2.19486 D60 -2.02052 0.00059 0.00000 0.03088 0.03074 -1.98979 D61 0.01530 0.00014 0.00000 0.02616 0.02596 0.04126 D62 -2.08229 0.00033 0.00000 0.02976 0.02972 -2.05257 D63 0.01878 0.00015 0.00000 0.02718 0.02718 0.04596 D64 2.05461 -0.00030 0.00000 0.02246 0.02240 2.07701 D65 1.84090 -0.00019 0.00000 0.00804 0.00806 1.84897 D66 -0.07647 -0.00071 0.00000 0.00993 0.01007 -0.06640 D67 -2.42300 0.00010 0.00000 0.01167 0.01170 -2.41130 D68 -0.73121 0.00081 0.00000 -0.04646 -0.04666 -0.77788 D69 1.44611 0.00062 0.00000 -0.03573 -0.03590 1.41021 D70 -2.77119 0.00093 0.00000 -0.03636 -0.03675 -2.80793 D71 -1.82684 0.00020 0.00000 0.01501 0.01533 -1.81152 D72 0.09048 0.00062 0.00000 0.01140 0.01194 0.10241 D73 2.43898 0.00019 0.00000 0.01547 0.01570 2.45468 D74 1.55342 0.00142 0.00000 0.00922 0.00916 1.56259 D75 0.00358 0.00115 0.00000 -0.00755 -0.00761 -0.00403 D76 3.13797 0.00156 0.00000 -0.00582 -0.00588 3.13209 D77 -1.55657 -0.00138 0.00000 -0.01265 -0.01259 -1.56916 D78 -0.01604 -0.00104 0.00000 -0.00161 -0.00158 -0.01762 D79 3.13435 -0.00158 0.00000 -0.01004 -0.00995 3.12440 D80 0.38372 0.00086 0.00000 -0.00984 -0.01020 0.37352 D81 0.79772 0.00180 0.00000 -0.02245 -0.02246 0.77526 D82 -1.56635 -0.00073 0.00000 0.01120 0.01128 -1.55507 D83 2.24772 0.00233 0.00000 -0.07686 -0.07711 2.17062 D84 1.96031 0.00078 0.00000 -0.00716 -0.00740 1.95291 D85 2.37431 0.00171 0.00000 -0.01977 -0.01966 2.35466 D86 0.01024 -0.00082 0.00000 0.01387 0.01409 0.02433 D87 -2.45887 0.00225 0.00000 -0.07418 -0.07430 -2.53317 D88 -1.17216 0.00025 0.00000 -0.00932 -0.00957 -1.18173 D89 -0.75816 0.00119 0.00000 -0.02192 -0.02183 -0.77999 D90 -3.12223 -0.00134 0.00000 0.01172 0.01191 -3.11032 D91 0.69184 0.00173 0.00000 -0.07634 -0.07647 0.61537 D92 -0.39479 -0.00098 0.00000 -0.00348 -0.00345 -0.39824 D93 -0.81894 -0.00236 0.00000 -0.00555 -0.00563 -0.82457 D94 1.59220 0.00016 0.00000 0.00702 0.00693 1.59913 D95 -2.28364 -0.00273 0.00000 0.02766 0.02765 -2.25599 D96 -1.96488 -0.00063 0.00000 -0.00033 -0.00015 -1.96503 D97 -2.38903 -0.00201 0.00000 -0.00241 -0.00233 -2.39135 D98 0.02211 0.00051 0.00000 0.01016 0.01023 0.03234 D99 2.42946 -0.00239 0.00000 0.03080 0.03095 2.46041 D100 1.16561 0.00007 0.00000 0.01034 0.01041 1.17602 D101 0.74146 -0.00131 0.00000 0.00827 0.00823 0.74970 D102 -3.13058 0.00121 0.00000 0.02083 0.02079 -3.10979 D103 -0.72323 -0.00169 0.00000 0.04148 0.04151 -0.68172 D104 -0.00216 -0.00002 0.00000 0.00111 0.00120 -0.00097 D105 0.00814 -0.00019 0.00000 -0.00114 -0.00104 0.00711 D106 -1.93636 -0.00064 0.00000 0.00875 0.00894 -1.92742 D107 1.96301 0.00322 0.00000 -0.00961 -0.00960 1.95341 D108 -0.01170 0.00009 0.00000 0.00412 0.00408 -0.00762 D109 -0.00139 -0.00008 0.00000 0.00188 0.00184 0.00045 D110 -1.94589 -0.00053 0.00000 0.01176 0.01182 -1.93408 D111 1.95347 0.00332 0.00000 -0.00660 -0.00672 1.94676 D112 1.91522 0.00081 0.00000 -0.02179 -0.02209 1.89313 D113 1.92553 0.00064 0.00000 -0.02403 -0.02432 1.90120 D114 -0.01898 0.00019 0.00000 -0.01415 -0.01435 -0.03332 D115 -2.40280 0.00404 0.00000 -0.03251 -0.03288 -2.43568 D116 -1.92610 -0.00305 0.00000 0.06372 0.06420 -1.86190 D117 -1.91579 -0.00323 0.00000 0.06147 0.06197 -1.85383 D118 2.42289 -0.00367 0.00000 0.07136 0.07194 2.49483 D119 0.03907 0.00018 0.00000 0.05300 0.05341 0.09248 Item Value Threshold Converged? Maximum Force 0.018512 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.106269 0.001800 NO RMS Displacement 0.018606 0.001200 NO Predicted change in Energy= 6.833368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302192 1.322018 0.073988 2 6 0 1.416856 -1.376734 0.142044 3 6 0 2.388022 -0.693455 -0.645986 4 6 0 2.343518 0.671132 -0.672739 5 1 0 1.203972 2.419946 -0.008304 6 1 0 1.280054 -2.461502 0.024838 7 1 0 3.076128 -1.271763 -1.278711 8 1 0 3.006537 1.272030 -1.311767 9 6 0 0.993154 0.748286 1.422925 10 1 0 -0.007757 1.122653 1.765253 11 1 0 1.748553 1.144443 2.155473 12 6 0 1.018877 -0.775248 1.444552 13 1 0 1.752732 -1.126415 2.222522 14 1 0 0.015083 -1.169542 1.757187 15 8 0 -2.119411 0.024443 0.249930 16 6 0 -1.461122 -1.118740 -0.245659 17 6 0 -1.437678 1.160320 -0.215925 18 6 0 -0.306251 -0.708471 -1.072661 19 8 0 -1.941499 -2.190817 0.089939 20 6 0 -0.263235 0.742158 -1.036515 21 8 0 -1.905494 2.237629 0.118436 22 1 0 -0.033421 -1.300032 -1.950276 23 1 0 -0.028903 1.325072 -1.940324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.702044 0.000000 3 C 2.399900 1.425141 0.000000 4 C 1.437224 2.390885 1.365575 0.000000 5 H 1.105380 3.805614 3.391441 2.190522 0.000000 6 H 3.783904 1.099625 2.191709 3.380971 4.882153 7 H 3.421161 2.186950 1.099214 2.163044 4.329851 8 H 2.197182 3.414177 2.165399 1.099559 2.503191 9 C 1.498100 2.517119 2.881782 2.494242 2.210726 10 H 2.148508 3.303220 3.853839 3.417041 2.509335 11 H 2.136200 3.243494 3.411007 2.928616 2.570099 12 C 2.521356 1.488858 2.500319 2.886106 3.514870 13 H 3.288466 2.122231 2.969746 3.458720 4.225447 14 H 3.270731 2.148623 3.410680 3.835914 4.173109 15 O 3.663608 3.805275 4.651343 4.602962 4.104875 16 C 3.700727 2.915413 3.893204 4.226266 4.436368 17 C 2.759906 3.835771 4.272869 3.839977 2.933953 18 C 2.832804 2.211601 2.727889 3.014053 3.633266 19 O 4.781401 3.456008 4.639874 5.209011 5.582363 20 C 2.004998 2.949814 3.040174 2.632971 2.454564 21 O 3.336101 4.909397 5.254510 4.597170 3.117384 22 H 3.571646 2.546957 2.816468 3.341770 4.375001 23 H 2.414390 3.704892 3.404598 2.768174 2.539966 6 7 8 9 10 6 H 0.000000 7 H 2.518055 0.000000 8 H 4.325103 2.544959 0.000000 9 C 3.512791 3.964621 3.436068 0.000000 10 H 4.187322 4.950686 4.310027 1.122123 0.000000 11 H 4.214492 4.403877 3.690604 1.124364 1.799270 12 C 2.219742 3.448908 3.967295 1.523905 2.181480 13 H 2.614517 3.745816 4.451491 2.175045 2.892529 14 H 2.504066 4.312438 4.932398 2.178628 2.292323 15 O 4.217458 5.568709 5.501883 3.404104 2.821587 16 C 3.064348 4.655884 5.178064 3.506198 3.343632 17 C 4.534493 5.236314 4.578689 2.960497 2.443595 18 C 2.606527 3.435148 3.867056 3.168366 3.390556 19 O 3.233561 5.281519 6.199931 4.362037 4.186301 20 C 3.711017 3.907158 3.323844 2.761774 2.839004 21 O 5.677879 6.251753 5.206334 3.510270 2.748924 22 H 2.641080 3.181367 4.032932 4.077738 4.435675 23 H 4.462440 4.101524 3.100289 3.562124 3.711162 11 12 13 14 15 11 H 0.000000 12 C 2.173258 0.000000 13 H 2.271852 1.125655 0.000000 14 H 2.918575 1.122859 1.799394 0.000000 15 O 4.454957 3.451881 4.495452 2.872889 0.000000 16 C 4.603200 3.020794 4.052263 2.488605 1.409191 17 C 3.971882 3.540941 4.621028 3.381115 1.404278 18 C 4.251631 2.845485 3.907982 2.885114 2.360924 19 O 5.385803 3.550020 4.396385 2.766032 2.228144 20 C 3.794458 3.178368 4.263450 3.396590 2.369692 21 O 4.323961 4.403176 5.396906 4.240629 2.227385 22 H 5.099811 3.592713 4.542327 3.710076 3.308549 23 H 4.468505 4.119050 5.149107 4.460563 3.295311 16 17 18 19 20 16 C 0.000000 17 C 2.279374 0.000000 18 C 1.478507 2.346594 0.000000 19 O 1.221776 3.402574 2.494599 0.000000 20 C 2.350176 1.492495 1.451717 3.561995 0.000000 21 O 3.405178 1.221165 3.557499 4.428684 2.503470 22 H 2.230901 3.321633 1.092972 2.932019 2.249070 23 H 3.300812 2.232788 2.228241 4.487925 1.100715 21 22 23 21 O 0.000000 22 H 4.505472 0.000000 23 H 2.931356 2.625127 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 -1.255500 -1.360062 0.075438 2 6 0 -1.459454 1.333777 0.127145 3 6 0 -2.405210 0.614175 -0.659459 4 6 0 -2.315572 -0.748329 -0.677982 5 1 0 -1.120822 -2.454606 -0.000061 6 1 0 -1.358222 2.421770 0.003869 7 1 0 -3.110193 1.165713 -1.297484 8 1 0 -2.956507 -1.374539 -1.315235 9 6 0 -0.969529 -0.768550 1.421781 10 1 0 0.042198 -1.107622 1.769057 11 1 0 -1.713567 -1.185168 2.154606 12 6 0 -1.045633 0.753401 1.434284 13 1 0 -1.792959 1.084665 2.208150 14 1 0 -0.056330 1.182480 1.747310 15 8 0 2.120840 0.050903 0.253003 16 6 0 1.426597 1.168785 -0.251163 17 6 0 1.478369 -1.109591 -0.207953 18 6 0 0.288332 0.715740 -1.078862 19 8 0 1.870311 2.258099 0.079368 20 6 0 0.293157 -0.735282 -1.034214 21 8 0 1.980540 -2.168875 0.134078 22 1 0 -0.001325 1.292817 -1.960717 23 1 0 0.080853 -1.330899 -1.935180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337199 0.8574617 0.6594514 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9106727867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.527776100943E-01 A.U. after 14 cycles Convg = 0.7558D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022526724 -0.011286507 -0.018538093 2 6 -0.025538013 0.013045262 -0.019893493 3 6 -0.002667544 -0.005882759 0.001303825 4 6 -0.002334207 0.006676251 0.001669006 5 1 -0.000300081 -0.001241706 0.000010010 6 1 -0.000085376 -0.000221500 0.000413707 7 1 0.000052709 0.000397166 -0.000426429 8 1 -0.000555683 -0.000815188 -0.000344442 9 6 0.000558297 0.000001482 -0.001441868 10 1 -0.001151570 -0.000359083 0.000809937 11 1 0.000423723 -0.000106313 -0.000359803 12 6 0.000657004 -0.000029338 0.000272153 13 1 0.000184750 0.000302664 0.000229228 14 1 -0.001083394 -0.000404060 -0.000164210 15 8 0.000047214 0.000530382 0.001373972 16 6 0.000185939 -0.002312318 -0.000784759 17 6 -0.000755505 0.001482702 -0.000020159 18 6 0.027112101 -0.004866426 0.017853004 19 8 -0.000142516 -0.000386332 0.000459385 20 6 0.026411955 0.005023469 0.014108630 21 8 0.000398870 0.000393095 0.000134323 22 1 0.001347214 0.000303642 0.001345834 23 1 -0.000239163 -0.000244585 0.001990240 ------------------------------------------------------------------- Cartesian Forces: Max 0.027112101 RMS 0.007914230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014859134 RMS 0.002193433 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 --- -0.02736 0.00401 0.01343 0.01649 0.01791 Eigenvalues --- 0.01819 0.01980 0.02171 0.02258 0.02388 Eigenvalues --- 0.02543 0.02827 0.02943 0.03026 0.03197 Eigenvalues --- 0.03284 0.03544 0.03796 0.04378 0.04514 Eigenvalues --- 0.05098 0.05703 0.05934 0.06560 0.06707 Eigenvalues --- 0.07574 0.08206 0.08491 0.08869 0.10214 Eigenvalues --- 0.10864 0.11303 0.12529 0.13751 0.15848 Eigenvalues --- 0.15925 0.16470 0.17236 0.17819 0.17915 Eigenvalues --- 0.23490 0.23516 0.24502 0.26023 0.27108 Eigenvalues --- 0.27629 0.28131 0.29005 0.29146 0.29778 Eigenvalues --- 0.30584 0.31170 0.31175 0.32818 0.33928 Eigenvalues --- 0.33939 0.34370 0.37775 0.40396 0.42390 Eigenvalues --- 0.48476 0.94876 0.94879 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R14 R5 1 0.40912 0.40740 0.24161 0.22988 0.21352 R10 D118 D83 D115 D87 1 0.20324 0.15313 -0.13217 -0.13202 -0.12815 RFO step: Lambda0=1.550408063D-02 Lambda=-5.57632390D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.02375289 RMS(Int)= 0.00099948 Iteration 2 RMS(Cart)= 0.00093365 RMS(Int)= 0.00052580 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00052580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71596 -0.00500 0.00000 -0.04331 -0.04309 2.67287 R2 2.08887 0.00216 0.00000 -0.00203 -0.00178 2.08708 R3 2.83100 0.00044 0.00000 -0.00880 -0.00916 2.82184 R4 3.78890 -0.01414 0.00000 0.07769 0.07771 3.86661 R5 4.56253 -0.00853 0.00000 -0.00753 -0.00740 4.55514 R6 2.69313 -0.00422 0.00000 -0.04575 -0.04544 2.64769 R7 2.07799 0.00307 0.00000 -0.00025 0.00021 2.07820 R8 2.81353 0.00030 0.00000 -0.01290 -0.01285 2.80068 R9 4.17932 -0.01486 0.00000 0.16255 0.16176 4.34108 R10 4.81305 -0.00929 0.00000 0.01763 0.01774 4.83080 R11 2.58056 0.00120 0.00000 0.01390 0.01445 2.59501 R12 2.07721 0.00007 0.00000 0.00040 0.00040 2.07761 R13 2.07786 -0.00058 0.00000 -0.00289 -0.00289 2.07498 R14 4.63845 -0.00694 0.00000 0.03957 0.03925 4.67771 R15 4.92562 -0.00699 0.00000 0.11813 0.11728 5.04290 R16 2.12051 -0.00046 0.00000 -0.00018 -0.00017 2.12034 R17 2.12474 0.00001 0.00000 0.00028 0.00028 2.12502 R18 2.87976 -0.00055 0.00000 -0.00947 -0.00957 2.87019 R19 4.61773 -0.00341 0.00000 -0.06518 -0.06493 4.55280 R20 2.12718 0.00018 0.00000 0.00191 0.00191 2.12909 R21 2.12190 -0.00068 0.00000 0.00068 0.00080 2.12270 R22 4.70278 -0.00364 0.00000 -0.06464 -0.06400 4.63878 R23 2.66298 0.00085 0.00000 0.00815 0.00792 2.67091 R24 2.65370 0.00019 0.00000 0.00224 0.00203 2.65573 R25 2.79397 0.00175 0.00000 -0.00086 -0.00075 2.79322 R26 2.30882 0.00052 0.00000 0.00138 0.00138 2.31021 R27 2.82041 0.00187 0.00000 0.00707 0.00722 2.82763 R28 2.30767 0.00023 0.00000 0.00051 0.00051 2.30818 R29 2.74335 -0.00125 0.00000 -0.03509 -0.03524 2.70811 R30 2.06542 0.00282 0.00000 -0.00387 -0.00342 2.06200 R31 2.08005 0.00215 0.00000 -0.00347 -0.00333 2.07672 A1 2.06636 -0.00121 0.00000 0.01061 0.01015 2.07650 A2 2.03069 0.00094 0.00000 0.02462 0.02346 2.05415 A3 1.71828 -0.00166 0.00000 -0.02666 -0.02613 1.69215 A4 1.53735 -0.00207 0.00000 -0.02171 -0.02090 1.51645 A5 2.01429 -0.00123 0.00000 0.00152 0.00096 2.01525 A6 1.45820 0.00129 0.00000 -0.02159 -0.02141 1.43679 A7 1.79969 0.00150 0.00000 -0.01667 -0.01628 1.78341 A8 2.26267 0.00276 0.00000 -0.01531 -0.01550 2.24717 A9 2.09302 -0.00103 0.00000 0.00818 0.00634 2.09936 A10 2.06258 0.00105 0.00000 0.03236 0.03001 2.09260 A11 1.65325 -0.00177 0.00000 -0.04624 -0.04537 1.60788 A12 1.49005 -0.00240 0.00000 -0.04580 -0.04480 1.44526 A13 2.04713 -0.00116 0.00000 0.00141 -0.00003 2.04710 A14 1.44175 0.00157 0.00000 -0.01475 -0.01418 1.42756 A15 1.72153 0.00171 0.00000 -0.03566 -0.03509 1.68645 A16 2.15832 0.00315 0.00000 -0.03597 -0.03649 2.12183 A17 2.05751 -0.00028 0.00000 0.01118 0.01076 2.06827 A18 2.08591 0.00063 0.00000 0.00161 0.00158 2.08749 A19 2.13513 -0.00029 0.00000 -0.01558 -0.01555 2.11958 A20 2.05554 -0.00045 0.00000 0.00666 0.00600 2.06154 A21 2.08443 0.00073 0.00000 0.00346 0.00331 2.08774 A22 2.13866 -0.00024 0.00000 -0.01427 -0.01437 2.12429 A23 1.90809 0.00076 0.00000 0.00945 0.00955 1.91764 A24 1.88928 -0.00003 0.00000 -0.00944 -0.00927 1.88000 A25 1.97379 -0.00056 0.00000 0.00760 0.00704 1.98083 A26 1.85768 -0.00053 0.00000 -0.00010 -0.00012 1.85756 A27 1.92226 0.00030 0.00000 -0.00627 -0.00606 1.91619 A28 1.90887 0.00004 0.00000 -0.00176 -0.00165 1.90721 A29 1.85434 -0.00276 0.00000 0.01335 0.01324 1.86759 A30 1.97794 -0.00122 0.00000 0.00466 0.00431 1.98225 A31 1.88003 0.00046 0.00000 0.00000 0.00008 1.88011 A32 1.91843 0.00041 0.00000 -0.00297 -0.00268 1.91576 A33 1.90997 0.00000 0.00000 -0.00724 -0.00714 1.90283 A34 1.91764 0.00099 0.00000 0.01193 0.01159 1.92923 A35 1.85545 -0.00063 0.00000 -0.00752 -0.00733 1.84812 A36 1.87448 -0.00275 0.00000 0.02701 0.02671 1.90119 A37 1.88886 -0.00044 0.00000 -0.00402 -0.00427 1.88459 A38 1.58142 -0.00038 0.00000 -0.01212 -0.01199 1.56943 A39 1.56329 0.00013 0.00000 0.02177 0.02179 1.58508 A40 1.56505 0.00032 0.00000 -0.01225 -0.01243 1.55261 A41 1.91399 0.00001 0.00000 -0.00495 -0.00458 1.90941 A42 2.01703 -0.00003 0.00000 -0.00153 -0.00162 2.01540 A43 2.35216 0.00002 0.00000 0.00647 0.00620 2.35835 A44 1.57345 -0.00044 0.00000 -0.01334 -0.01336 1.56009 A45 1.55177 0.00009 0.00000 0.02239 0.02247 1.57425 A46 1.58658 0.00037 0.00000 -0.00487 -0.00493 1.58165 A47 1.91536 0.00028 0.00000 -0.00423 -0.00408 1.91127 A48 2.02280 0.00026 0.00000 0.00474 0.00465 2.02746 A49 2.34503 -0.00054 0.00000 -0.00051 -0.00060 2.34443 A50 1.79006 -0.00007 0.00000 -0.02618 -0.02632 1.76374 A51 1.83918 0.00081 0.00000 -0.00686 -0.00719 1.83199 A52 1.62405 -0.00070 0.00000 -0.02134 -0.02168 1.60237 A53 2.26990 0.00196 0.00000 -0.01678 -0.01674 2.25316 A54 1.39201 0.00063 0.00000 -0.05997 -0.05873 1.33328 A55 1.86137 0.00020 0.00000 0.00874 0.00846 1.86983 A56 2.08740 -0.00120 0.00000 0.02735 0.02381 2.11121 A57 2.15728 -0.00050 0.00000 0.03110 0.02842 2.18570 A58 1.80167 0.00001 0.00000 -0.02291 -0.02304 1.77863 A59 1.90278 0.00049 0.00000 0.00041 0.00027 1.90305 A60 1.61936 -0.00045 0.00000 -0.01828 -0.01841 1.60095 A61 2.36195 0.00151 0.00000 -0.00275 -0.00282 2.35913 A62 1.42500 0.00060 0.00000 -0.04263 -0.04209 1.38291 A63 1.84454 -0.00005 0.00000 0.00443 0.00444 1.84899 A64 2.06077 -0.00155 0.00000 0.01430 0.01270 2.07347 A65 2.11186 -0.00016 0.00000 0.03149 0.03071 2.14257 D1 -3.05308 -0.00216 0.00000 0.00240 0.00248 -3.05060 D2 -0.01128 -0.00170 0.00000 -0.04375 -0.04370 -0.05498 D3 0.71161 0.00066 0.00000 -0.05737 -0.05772 0.65390 D4 -2.52977 0.00112 0.00000 -0.10351 -0.10390 -2.63367 D5 -1.19503 -0.00043 0.00000 -0.03073 -0.03085 -1.22588 D6 1.84677 0.00003 0.00000 -0.07688 -0.07702 1.76974 D7 -1.62868 -0.00169 0.00000 -0.03544 -0.03523 -1.66391 D8 1.41312 -0.00123 0.00000 -0.08159 -0.08141 1.33171 D9 -2.84620 -0.00116 0.00000 0.04322 0.04339 -2.80281 D10 1.42019 -0.00093 0.00000 0.04346 0.04357 1.46376 D11 -0.69769 -0.00060 0.00000 0.04739 0.04764 -0.65005 D12 0.89988 0.00160 0.00000 -0.01769 -0.01765 0.88223 D13 -1.11692 0.00184 0.00000 -0.01745 -0.01747 -1.13439 D14 3.04838 0.00217 0.00000 -0.01352 -0.01340 3.03498 D15 -0.98767 -0.00188 0.00000 0.01154 0.01162 -0.97606 D16 -3.00447 -0.00165 0.00000 0.01178 0.01180 -2.99267 D17 1.16083 -0.00132 0.00000 0.01570 0.01587 1.17670 D18 -0.90510 -0.00100 0.00000 0.02305 0.02281 -0.88228 D19 -2.92189 -0.00076 0.00000 0.02328 0.02300 -2.89890 D20 1.24341 -0.00043 0.00000 0.02721 0.02706 1.27047 D21 2.97184 0.00112 0.00000 -0.00150 -0.00201 2.96983 D22 1.01688 0.00098 0.00000 0.00403 0.00351 1.02040 D23 0.88281 0.00024 0.00000 -0.01339 -0.01350 0.86930 D24 -1.07215 0.00010 0.00000 -0.00786 -0.00798 -1.08013 D25 2.91411 0.00240 0.00000 -0.02988 -0.03010 2.88401 D26 -0.12661 0.00176 0.00000 0.00134 0.00126 -0.12535 D27 -0.65868 -0.00075 0.00000 0.07700 0.07790 -0.58079 D28 2.58378 -0.00139 0.00000 0.10822 0.10926 2.69304 D29 1.12901 0.00043 0.00000 0.01626 0.01615 1.14516 D30 -1.91171 -0.00021 0.00000 0.04747 0.04751 -1.86420 D31 1.54012 0.00180 0.00000 0.01662 0.01578 1.55590 D32 -1.50060 0.00116 0.00000 0.04783 0.04715 -1.45346 D33 0.61170 0.00046 0.00000 -0.08176 -0.08252 0.52918 D34 -1.50377 0.00091 0.00000 -0.07559 -0.07630 -1.58007 D35 2.76486 0.00119 0.00000 -0.06510 -0.06627 2.69859 D36 -2.94975 -0.00259 0.00000 0.02372 0.02361 -2.92615 D37 1.21797 -0.00214 0.00000 0.02989 0.02982 1.24779 D38 -0.79659 -0.00186 0.00000 0.04038 0.03986 -0.75673 D39 -1.13589 0.00128 0.00000 -0.01576 -0.01580 -1.15169 D40 3.03183 0.00173 0.00000 -0.00958 -0.00958 3.02225 D41 1.01728 0.00201 0.00000 0.00090 0.00045 1.01773 D42 -1.20850 0.00068 0.00000 -0.01822 -0.01797 -1.22647 D43 2.95922 0.00113 0.00000 -0.01205 -0.01176 2.94746 D44 0.94466 0.00141 0.00000 -0.00156 -0.00172 0.94294 D45 -2.95977 -0.00138 0.00000 -0.00815 -0.00825 -2.96802 D46 -1.01457 -0.00090 0.00000 -0.01101 -0.01124 -1.02581 D47 -0.87482 -0.00038 0.00000 0.00842 0.00865 -0.86616 D48 1.07038 0.00010 0.00000 0.00557 0.00567 1.07604 D49 -0.02227 -0.00007 0.00000 -0.00724 -0.00701 -0.02927 D50 -3.06075 -0.00060 0.00000 0.03931 0.03908 -3.02167 D51 3.01543 0.00065 0.00000 -0.03828 -0.03789 2.97754 D52 -0.02306 0.00011 0.00000 0.00827 0.00820 -0.01486 D53 0.67410 -0.00089 0.00000 0.00426 0.00391 0.67802 D54 2.71101 -0.00082 0.00000 -0.00209 -0.00221 2.70880 D55 -1.50472 -0.00092 0.00000 -0.00760 -0.00746 -1.51218 D56 0.05422 -0.00006 0.00000 0.01920 0.01913 0.07335 D57 2.15276 -0.00028 0.00000 0.01716 0.01703 2.16979 D58 -2.09938 -0.00047 0.00000 0.01072 0.01062 -2.08876 D59 2.19486 0.00075 0.00000 0.03219 0.03204 2.22690 D60 -1.98979 0.00054 0.00000 0.03016 0.02994 -1.95985 D61 0.04126 0.00034 0.00000 0.02372 0.02353 0.06479 D62 -2.05257 0.00031 0.00000 0.02742 0.02746 -2.02512 D63 0.04596 0.00010 0.00000 0.02539 0.02535 0.07132 D64 2.07701 -0.00010 0.00000 0.01895 0.01895 2.09596 D65 1.84897 -0.00012 0.00000 0.00597 0.00593 1.85490 D66 -0.06640 -0.00040 0.00000 0.01004 0.01005 -0.05635 D67 -2.41130 0.00014 0.00000 0.01041 0.01041 -2.40090 D68 -0.77788 0.00103 0.00000 -0.03908 -0.03912 -0.81700 D69 1.41021 0.00047 0.00000 -0.02687 -0.02730 1.38291 D70 -2.80793 0.00063 0.00000 -0.03345 -0.03390 -2.84183 D71 -1.81152 0.00027 0.00000 0.01392 0.01425 -1.79727 D72 0.10241 0.00027 0.00000 0.00921 0.00974 0.11215 D73 2.45468 0.00029 0.00000 0.01554 0.01573 2.47041 D74 1.56259 0.00094 0.00000 0.01754 0.01744 1.58003 D75 -0.00403 0.00093 0.00000 -0.00121 -0.00140 -0.00543 D76 3.13209 0.00111 0.00000 -0.00185 -0.00206 3.13004 D77 -1.56916 -0.00075 0.00000 -0.01805 -0.01807 -1.58722 D78 -0.01762 -0.00082 0.00000 0.00097 0.00106 -0.01656 D79 3.12440 -0.00095 0.00000 -0.00622 -0.00607 3.11833 D80 0.37352 0.00063 0.00000 -0.00856 -0.00894 0.36458 D81 0.77526 0.00160 0.00000 -0.01879 -0.01870 0.75656 D82 -1.55507 -0.00031 0.00000 0.00648 0.00665 -1.54842 D83 2.17062 0.00198 0.00000 -0.10120 -0.10171 2.06891 D84 1.95291 0.00027 0.00000 -0.01363 -0.01395 1.93896 D85 2.35466 0.00124 0.00000 -0.02386 -0.02371 2.33094 D86 0.02433 -0.00066 0.00000 0.00140 0.00164 0.02597 D87 -2.53317 0.00163 0.00000 -0.10627 -0.10672 -2.63989 D88 -1.18173 0.00005 0.00000 -0.01276 -0.01306 -1.19479 D89 -0.77999 0.00102 0.00000 -0.02299 -0.02282 -0.80281 D90 -3.11032 -0.00089 0.00000 0.00227 0.00253 -3.10779 D91 0.61537 0.00140 0.00000 -0.10540 -0.10583 0.50954 D92 -0.39824 -0.00057 0.00000 0.00134 0.00148 -0.39676 D93 -0.82457 -0.00147 0.00000 0.00411 0.00410 -0.82047 D94 1.59913 -0.00003 0.00000 -0.00601 -0.00603 1.59309 D95 -2.25599 -0.00196 0.00000 0.06253 0.06267 -2.19331 D96 -1.96503 -0.00013 0.00000 0.00738 0.00761 -1.95742 D97 -2.39135 -0.00103 0.00000 0.01015 0.01023 -2.38113 D98 0.03234 0.00041 0.00000 0.00003 0.00009 0.03243 D99 2.46041 -0.00152 0.00000 0.06858 0.06880 2.52921 D100 1.17602 0.00005 0.00000 0.01643 0.01655 1.19258 D101 0.74970 -0.00086 0.00000 0.01921 0.01917 0.76887 D102 -3.10979 0.00058 0.00000 0.00908 0.00904 -3.10075 D103 -0.68172 -0.00134 0.00000 0.07763 0.07775 -0.60397 D104 -0.00097 0.00004 0.00000 0.00376 0.00382 0.00285 D105 0.00711 0.00010 0.00000 0.00216 0.00230 0.00941 D106 -1.92742 -0.00016 0.00000 0.02764 0.02788 -1.89954 D107 1.95341 0.00253 0.00000 -0.03425 -0.03454 1.91887 D108 -0.00762 -0.00001 0.00000 0.00739 0.00737 -0.00025 D109 0.00045 0.00006 0.00000 0.00578 0.00586 0.00631 D110 -1.93408 -0.00021 0.00000 0.03126 0.03144 -1.90264 D111 1.94676 0.00249 0.00000 -0.03063 -0.03098 1.91577 D112 1.89313 0.00037 0.00000 -0.02480 -0.02515 1.86798 D113 1.90120 0.00043 0.00000 -0.02640 -0.02667 1.87454 D114 -0.03332 0.00017 0.00000 -0.00092 -0.00109 -0.03441 D115 -2.43568 0.00286 0.00000 -0.06281 -0.06351 -2.49918 D116 -1.86190 -0.00232 0.00000 0.08628 0.08673 -1.77517 D117 -1.85383 -0.00226 0.00000 0.08467 0.08522 -1.76861 D118 2.49483 -0.00252 0.00000 0.11015 0.11079 2.60562 D119 0.09248 0.00017 0.00000 0.04826 0.04837 0.14085 Item Value Threshold Converged? Maximum Force 0.014859 0.000450 NO RMS Force 0.002193 0.000300 NO Maximum Displacement 0.127572 0.001800 NO RMS Displacement 0.023654 0.001200 NO Predicted change in Energy= 5.559570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325758 1.320605 0.086256 2 6 0 1.464338 -1.383103 0.175124 3 6 0 2.378030 -0.700385 -0.638591 4 6 0 2.325789 0.671367 -0.674681 5 1 0 1.214798 2.416083 0.000250 6 1 0 1.311450 -2.465022 0.050622 7 1 0 3.027419 -1.267729 -1.320607 8 1 0 2.939029 1.254116 -1.374689 9 6 0 0.984939 0.743559 1.420670 10 1 0 -0.022384 1.112358 1.749686 11 1 0 1.727963 1.141074 2.165268 12 6 0 1.010835 -0.774809 1.448234 13 1 0 1.713378 -1.115449 2.260500 14 1 0 0.000821 -1.181189 1.724810 15 8 0 -2.103461 0.027282 0.266893 16 6 0 -1.452802 -1.115041 -0.252139 17 6 0 -1.427197 1.164474 -0.206896 18 6 0 -0.317708 -0.691311 -1.098793 19 8 0 -1.926287 -2.189694 0.087650 20 6 0 -0.270010 0.740307 -1.055403 21 8 0 -1.884878 2.244341 0.134157 22 1 0 0.020859 -1.307407 -1.933322 23 1 0 0.000229 1.352981 -1.926780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708716 0.000000 3 C 2.391042 1.401096 0.000000 4 C 1.414424 2.384348 1.373221 0.000000 5 H 1.104437 3.811387 3.387270 2.175744 0.000000 6 H 3.785822 1.099738 2.174063 3.375187 4.882321 7 H 3.402115 2.166506 1.099423 2.160926 4.312856 8 H 2.177481 3.395816 2.162553 1.098031 2.492709 9 C 1.493252 2.510757 2.875105 2.488691 2.206301 10 H 2.151245 3.304075 3.840819 3.403813 2.508156 11 H 2.125157 3.225158 3.416897 2.939954 2.564427 12 C 2.518912 1.482058 2.495916 2.885705 3.509992 13 H 3.288152 2.117180 3.003126 3.490422 4.222443 14 H 3.270978 2.141070 3.386438 3.820340 4.169918 15 O 3.669449 3.837551 4.629597 4.573802 4.097355 16 C 3.710428 2.960425 3.872539 4.200898 4.432677 17 C 2.772918 3.872604 4.259555 3.814037 2.930797 18 C 2.855368 2.297201 2.734753 3.004137 3.634882 19 O 4.785185 3.486342 4.612225 5.181406 5.575593 20 C 2.046120 3.005167 3.043261 2.624476 2.475336 21 O 3.341222 4.937336 5.238410 4.567076 3.107317 22 H 3.562008 2.556347 2.757002 3.288225 4.362175 23 H 2.410474 3.748036 3.395538 2.727742 2.513724 6 7 8 9 10 6 H 0.000000 7 H 2.501666 0.000000 8 H 4.302617 2.523973 0.000000 9 C 3.504087 3.966308 3.448648 0.000000 10 H 4.178944 4.938908 4.307178 1.122036 0.000000 11 H 4.201088 4.431957 3.743094 1.124513 1.799236 12 C 2.213709 3.460644 3.975344 1.518838 2.172513 13 H 2.620391 3.817619 4.509064 2.166067 2.870004 14 H 2.483723 4.294456 4.916369 2.183036 2.293799 15 O 4.233198 5.524776 5.443035 3.373792 2.776139 16 C 3.091149 4.608397 5.114802 3.492172 3.318840 17 C 4.554091 5.196111 4.520587 2.940160 2.409238 18 C 2.668588 3.401667 3.803570 3.178590 3.384416 19 O 3.249634 5.231866 6.137554 4.342367 4.158215 20 C 3.741449 3.869829 3.265559 2.775941 2.840469 21 O 5.692240 6.211412 5.150460 3.484726 2.712970 22 H 2.634717 3.068615 3.922906 4.047860 4.407003 23 H 4.495171 4.049623 2.991843 3.542099 3.684401 11 12 13 14 15 11 H 0.000000 12 C 2.167722 0.000000 13 H 2.258579 1.126667 0.000000 14 H 2.927444 1.123285 1.795588 0.000000 15 O 4.418616 3.426041 4.455172 2.830888 0.000000 16 C 4.588156 3.012728 4.042035 2.454735 1.413383 17 C 3.947498 3.527643 4.598836 3.357508 1.405353 18 C 4.265735 2.873907 3.948424 2.883432 2.360168 19 O 5.363213 3.532672 4.372921 2.722337 2.231255 20 C 3.811198 3.194423 4.286358 3.390440 2.370320 21 O 4.288966 4.384885 5.362553 4.221410 2.231760 22 H 5.070276 3.563514 4.526545 3.660364 3.336927 23 H 4.446889 4.115766 5.153769 4.444787 3.315900 16 17 18 19 20 16 C 0.000000 17 C 2.280107 0.000000 18 C 1.478110 2.338885 0.000000 19 O 1.222508 3.403864 2.498065 0.000000 20 C 2.342337 1.496317 1.433069 3.554536 0.000000 21 O 3.409012 1.221434 3.548837 4.434472 2.506985 22 H 2.243894 3.344789 1.091165 2.941792 2.246882 23 H 3.317658 2.243007 2.228402 4.507765 1.098952 21 22 23 21 O 0.000000 22 H 4.530035 0.000000 23 H 2.931827 2.660476 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 -1.262274 -1.368818 0.086541 2 6 0 -1.513020 1.327320 0.158040 3 6 0 -2.395909 0.602224 -0.653017 4 6 0 -2.286763 -0.766380 -0.680328 5 1 0 -1.105810 -2.459267 0.007675 6 1 0 -1.404859 2.413849 0.026974 7 1 0 -3.066829 1.137876 -1.339803 8 1 0 -2.873843 -1.378422 -1.377761 9 6 0 -0.948477 -0.769808 1.417901 10 1 0 0.072578 -1.094449 1.751097 11 1 0 -1.675943 -1.193137 2.163632 12 6 0 -1.037361 0.746322 1.435806 13 1 0 -1.755128 1.062600 2.244606 14 1 0 -0.045648 1.195962 1.711663 15 8 0 2.109987 0.066717 0.265297 16 6 0 1.413617 1.177807 -0.262151 17 6 0 1.482449 -1.100482 -0.202528 18 6 0 0.298848 0.702084 -1.108193 19 8 0 1.841424 2.273274 0.071700 20 6 0 0.310456 -0.729981 -1.055831 21 8 0 1.983792 -2.158286 0.146193 22 1 0 -0.063219 1.298383 -1.947226 23 1 0 0.067682 -1.358768 -1.923808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2280722 0.8607756 0.6626815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1578891286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.479213725732E-01 A.U. after 14 cycles Convg = 0.8468D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006974454 -0.002558103 -0.006941355 2 6 -0.013976657 0.005087454 -0.013269799 3 6 -0.000499492 -0.015926127 0.000023919 4 6 -0.002653428 0.015705517 0.000386266 5 1 -0.001167642 -0.000572614 -0.000177155 6 1 0.000043334 -0.000709274 0.000885442 7 1 0.000599890 0.000233546 -0.001115863 8 1 0.000952934 0.000035764 -0.001275689 9 6 -0.001234880 0.001766759 0.000386085 10 1 -0.001130296 0.000577443 0.000888883 11 1 0.000608643 0.000247095 0.000253221 12 6 0.000317666 -0.002486565 0.002958759 13 1 0.000438895 -0.000316249 0.000058146 14 1 -0.001449126 0.000377015 0.000249619 15 8 0.001924641 0.000181729 -0.000399277 16 6 -0.000000961 -0.002275955 0.000845443 17 6 0.000007042 0.001010553 -0.000088361 18 6 0.013266117 0.005236106 0.009382422 19 8 0.000800131 0.001794093 -0.000694499 20 6 0.006967563 -0.006131828 0.003265061 21 8 0.000898053 -0.001112547 -0.000326157 22 1 0.001485131 -0.000063341 0.002209829 23 1 0.000776895 -0.000100472 0.002495057 ------------------------------------------------------------------- Cartesian Forces: Max 0.015926127 RMS 0.004600657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011480037 RMS 0.001474408 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 --- -0.03689 0.00740 0.01347 0.01681 0.01772 Eigenvalues --- 0.01810 0.01977 0.02108 0.02239 0.02348 Eigenvalues --- 0.02510 0.02738 0.02811 0.02986 0.03141 Eigenvalues --- 0.03247 0.03524 0.03765 0.04365 0.04522 Eigenvalues --- 0.05079 0.05673 0.05922 0.06485 0.06748 Eigenvalues --- 0.07780 0.08251 0.08786 0.09085 0.10496 Eigenvalues --- 0.11227 0.11711 0.12962 0.14114 0.15717 Eigenvalues --- 0.15859 0.16427 0.17248 0.17840 0.17984 Eigenvalues --- 0.23513 0.23774 0.24627 0.26120 0.27251 Eigenvalues --- 0.27862 0.28467 0.29055 0.29436 0.29779 Eigenvalues --- 0.30670 0.31170 0.31175 0.32803 0.33928 Eigenvalues --- 0.33938 0.34520 0.37742 0.40362 0.42354 Eigenvalues --- 0.48321 0.94870 0.94878 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 0.42069 0.36812 0.23604 0.22565 0.20209 D118 R10 D115 D83 D4 1 0.15946 0.15260 -0.14202 -0.14024 -0.13863 RFO step: Lambda0=1.995400632D-03 Lambda=-3.40484059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02106487 RMS(Int)= 0.00057644 Iteration 2 RMS(Cart)= 0.00050707 RMS(Int)= 0.00028234 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67287 -0.00238 0.00000 -0.01808 -0.01782 2.65506 R2 2.08708 0.00013 0.00000 -0.00297 -0.00278 2.08431 R3 2.82184 0.00221 0.00000 0.00253 0.00265 2.82449 R4 3.86661 -0.00493 0.00000 0.09057 0.09025 3.95685 R5 4.55514 -0.00424 0.00000 -0.00732 -0.00726 4.54788 R6 2.64769 -0.00165 0.00000 -0.01307 -0.01312 2.63457 R7 2.07820 0.00100 0.00000 0.00340 0.00358 2.08179 R8 2.80068 0.00313 0.00000 0.01081 0.01047 2.81116 R9 4.34108 -0.00691 0.00000 -0.02344 -0.02340 4.31768 R10 4.83080 -0.00595 0.00000 -0.11766 -0.11781 4.71298 R11 2.59501 0.01148 0.00000 0.04100 0.04123 2.63624 R12 2.07761 0.00093 0.00000 0.00388 0.00388 2.08149 R13 2.07498 0.00136 0.00000 0.00496 0.00496 2.07994 R14 4.67771 -0.00201 0.00000 0.05251 0.05232 4.73002 R15 5.04290 -0.00253 0.00000 0.00305 0.00286 5.04576 R16 2.12034 0.00016 0.00000 0.00312 0.00311 2.12345 R17 2.12502 0.00066 0.00000 0.00341 0.00341 2.12843 R18 2.87019 0.00310 0.00000 0.01085 0.01079 2.88097 R19 4.55280 -0.00133 0.00000 -0.03558 -0.03543 4.51737 R20 2.12909 0.00041 0.00000 0.00173 0.00173 2.13082 R21 2.12270 -0.00016 0.00000 0.00241 0.00242 2.12512 R22 4.63878 -0.00188 0.00000 -0.08207 -0.08191 4.55687 R23 2.67091 -0.00163 0.00000 -0.00323 -0.00338 2.66753 R24 2.65573 -0.00192 0.00000 -0.00307 -0.00315 2.65258 R25 2.79322 0.00015 0.00000 0.00052 0.00057 2.79379 R26 2.31021 -0.00208 0.00000 -0.00332 -0.00332 2.30689 R27 2.82763 -0.00049 0.00000 -0.00770 -0.00755 2.82008 R28 2.30818 -0.00141 0.00000 -0.00210 -0.00210 2.30608 R29 2.70811 -0.00417 0.00000 -0.03819 -0.03821 2.66990 R30 2.06200 0.00118 0.00000 0.00084 0.00107 2.06307 R31 2.07672 0.00033 0.00000 -0.00738 -0.00715 2.06957 A1 2.07650 -0.00113 0.00000 0.01603 0.01486 2.09137 A2 2.05415 0.00203 0.00000 0.02488 0.02397 2.07811 A3 1.69215 -0.00145 0.00000 -0.03438 -0.03398 1.65816 A4 1.51645 -0.00193 0.00000 -0.03040 -0.02987 1.48658 A5 2.01525 -0.00094 0.00000 0.00046 -0.00070 2.01455 A6 1.43679 0.00084 0.00000 -0.01525 -0.01489 1.42191 A7 1.78341 0.00015 0.00000 -0.02512 -0.02483 1.75858 A8 2.24717 0.00063 0.00000 -0.02480 -0.02512 2.22205 A9 2.09936 -0.00090 0.00000 0.00207 0.00217 2.10152 A10 2.09260 0.00172 0.00000 0.01615 0.01581 2.10840 A11 1.60788 -0.00105 0.00000 -0.01922 -0.01902 1.58886 A12 1.44526 -0.00176 0.00000 -0.02713 -0.02707 1.41819 A13 2.04710 -0.00118 0.00000 -0.01416 -0.01401 2.03309 A14 1.42756 0.00134 0.00000 0.00935 0.00960 1.43716 A15 1.68645 0.00042 0.00000 -0.00542 -0.00524 1.68121 A16 2.12183 0.00123 0.00000 0.00646 0.00643 2.12826 A17 2.06827 -0.00165 0.00000 0.00020 -0.00003 2.06824 A18 2.08749 0.00162 0.00000 0.00651 0.00643 2.09392 A19 2.11958 0.00002 0.00000 -0.01025 -0.01034 2.10925 A20 2.06154 -0.00130 0.00000 -0.00042 -0.00052 2.06101 A21 2.08774 0.00147 0.00000 0.00803 0.00755 2.09529 A22 2.12429 -0.00019 0.00000 -0.01367 -0.01405 2.11024 A23 1.91764 0.00029 0.00000 0.00713 0.00710 1.92474 A24 1.88000 -0.00015 0.00000 -0.01062 -0.01055 1.86945 A25 1.98083 -0.00039 0.00000 0.00279 0.00285 1.98368 A26 1.85756 -0.00024 0.00000 -0.00001 0.00010 1.85765 A27 1.91619 -0.00011 0.00000 -0.00377 -0.00390 1.91230 A28 1.90721 0.00062 0.00000 0.00421 0.00415 1.91136 A29 1.86759 -0.00176 0.00000 0.00317 0.00303 1.87062 A30 1.98225 -0.00059 0.00000 0.00129 0.00107 1.98332 A31 1.88011 0.00019 0.00000 0.00350 0.00351 1.88362 A32 1.91576 0.00006 0.00000 -0.00698 -0.00693 1.90882 A33 1.90283 0.00061 0.00000 0.00104 0.00107 1.90390 A34 1.92923 -0.00001 0.00000 0.00634 0.00646 1.93568 A35 1.84812 -0.00022 0.00000 -0.00570 -0.00569 1.84243 A36 1.90119 -0.00164 0.00000 0.00723 0.00716 1.90835 A37 1.88459 -0.00035 0.00000 -0.00332 -0.00346 1.88113 A38 1.56943 -0.00007 0.00000 -0.01027 -0.01038 1.55905 A39 1.58508 0.00080 0.00000 0.01469 0.01478 1.59986 A40 1.55261 -0.00032 0.00000 0.00368 0.00360 1.55622 A41 1.90941 -0.00004 0.00000 -0.00317 -0.00315 1.90626 A42 2.01540 -0.00001 0.00000 0.00107 0.00106 2.01646 A43 2.35835 0.00005 0.00000 0.00219 0.00210 2.36045 A44 1.56009 -0.00022 0.00000 -0.00938 -0.00923 1.55086 A45 1.57425 0.00097 0.00000 0.02041 0.02044 1.59469 A46 1.58165 -0.00052 0.00000 -0.00406 -0.00414 1.57751 A47 1.91127 0.00008 0.00000 -0.00435 -0.00415 1.90712 A48 2.02746 0.00014 0.00000 0.00353 0.00345 2.03091 A49 2.34443 -0.00022 0.00000 0.00075 0.00058 2.34501 A50 1.76374 -0.00030 0.00000 -0.01438 -0.01443 1.74931 A51 1.83199 0.00168 0.00000 0.01964 0.01950 1.85148 A52 1.60237 -0.00089 0.00000 -0.01919 -0.01909 1.58328 A53 2.25316 0.00202 0.00000 0.01942 0.01926 2.27242 A54 1.33328 -0.00018 0.00000 -0.04457 -0.04403 1.28925 A55 1.86983 -0.00002 0.00000 0.00201 0.00203 1.87186 A56 2.11121 -0.00078 0.00000 0.01158 0.01058 2.12179 A57 2.18570 0.00015 0.00000 0.01240 0.01195 2.19765 A58 1.77863 -0.00046 0.00000 -0.01748 -0.01746 1.76117 A59 1.90305 0.00096 0.00000 -0.00744 -0.00753 1.89552 A60 1.60095 -0.00088 0.00000 -0.01742 -0.01748 1.58347 A61 2.35913 0.00109 0.00000 -0.01233 -0.01239 2.34675 A62 1.38291 -0.00018 0.00000 -0.04147 -0.04094 1.34197 A63 1.84899 0.00034 0.00000 0.00937 0.00914 1.85813 A64 2.07347 -0.00112 0.00000 0.01037 0.00837 2.08184 A65 2.14257 0.00036 0.00000 0.03103 0.03016 2.17272 D1 -3.05060 -0.00005 0.00000 0.03613 0.03676 -3.01384 D2 -0.05498 -0.00025 0.00000 -0.01077 -0.01047 -0.06544 D3 0.65390 0.00030 0.00000 -0.04122 -0.04158 0.61232 D4 -2.63367 0.00011 0.00000 -0.08812 -0.08880 -2.72246 D5 -1.22588 0.00038 0.00000 0.00102 0.00119 -1.22469 D6 1.76974 0.00019 0.00000 -0.04587 -0.04604 1.72371 D7 -1.66391 0.00000 0.00000 -0.00144 -0.00095 -1.66486 D8 1.33171 -0.00020 0.00000 -0.04834 -0.04817 1.28354 D9 -2.80281 -0.00036 0.00000 0.04028 0.04071 -2.76210 D10 1.46376 -0.00014 0.00000 0.04241 0.04273 1.50650 D11 -0.65005 -0.00057 0.00000 0.04277 0.04309 -0.60697 D12 0.88223 0.00009 0.00000 -0.03900 -0.03881 0.84341 D13 -1.13439 0.00031 0.00000 -0.03687 -0.03678 -1.17117 D14 3.03498 -0.00012 0.00000 -0.03652 -0.03643 2.99855 D15 -0.97606 -0.00126 0.00000 -0.00655 -0.00650 -0.98256 D16 -2.99267 -0.00104 0.00000 -0.00442 -0.00447 -2.99714 D17 1.17670 -0.00147 0.00000 -0.00406 -0.00412 1.17258 D18 -0.88228 -0.00067 0.00000 -0.00161 -0.00154 -0.88383 D19 -2.89890 -0.00045 0.00000 0.00053 0.00048 -2.89841 D20 1.27047 -0.00088 0.00000 0.00088 0.00084 1.27131 D21 2.96983 0.00223 0.00000 0.00481 0.00508 2.97491 D22 1.02040 0.00172 0.00000 0.00500 0.00536 1.02575 D23 0.86930 0.00052 0.00000 -0.00372 -0.00394 0.86536 D24 -1.08013 0.00000 0.00000 -0.00353 -0.00366 -1.08380 D25 2.88401 0.00109 0.00000 0.02315 0.02296 2.90697 D26 -0.12535 0.00117 0.00000 0.05365 0.05361 -0.07174 D27 -0.58079 -0.00039 0.00000 0.03500 0.03498 -0.54581 D28 2.69304 -0.00031 0.00000 0.06549 0.06562 2.75867 D29 1.14516 -0.00030 0.00000 0.01948 0.01936 1.16452 D30 -1.86420 -0.00022 0.00000 0.04997 0.05001 -1.81419 D31 1.55590 0.00037 0.00000 0.02976 0.02942 1.58532 D32 -1.45346 0.00044 0.00000 0.06026 0.06007 -1.39339 D33 0.52918 0.00086 0.00000 -0.02783 -0.02794 0.50124 D34 -1.58007 0.00033 0.00000 -0.03241 -0.03245 -1.61253 D35 2.69859 0.00046 0.00000 -0.02396 -0.02404 2.67455 D36 -2.92615 -0.00054 0.00000 -0.01360 -0.01371 -2.93986 D37 1.24779 -0.00107 0.00000 -0.01817 -0.01822 1.22957 D38 -0.75673 -0.00095 0.00000 -0.00972 -0.00981 -0.76654 D39 -1.15169 0.00152 0.00000 -0.00511 -0.00524 -1.15693 D40 3.02225 0.00099 0.00000 -0.00968 -0.00975 3.01250 D41 1.01773 0.00112 0.00000 -0.00123 -0.00134 1.01639 D42 -1.22647 0.00115 0.00000 -0.00712 -0.00694 -1.23341 D43 2.94746 0.00062 0.00000 -0.01169 -0.01145 2.93601 D44 0.94294 0.00074 0.00000 -0.00324 -0.00304 0.93991 D45 -2.96802 -0.00214 0.00000 -0.01565 -0.01528 -2.98330 D46 -1.02581 -0.00174 0.00000 -0.01253 -0.01239 -1.03820 D47 -0.86616 -0.00051 0.00000 -0.00291 -0.00264 -0.86880 D48 1.07604 -0.00011 0.00000 0.00022 0.00025 1.07630 D49 -0.02927 0.00009 0.00000 0.00296 0.00293 -0.02635 D50 -3.02167 0.00015 0.00000 0.04895 0.04866 -2.97302 D51 2.97754 0.00014 0.00000 -0.02677 -0.02667 2.95088 D52 -0.01486 0.00020 0.00000 0.01922 0.01906 0.00420 D53 0.67802 -0.00023 0.00000 0.02157 0.02159 0.69961 D54 2.70880 -0.00040 0.00000 0.01268 0.01281 2.72160 D55 -1.51218 0.00014 0.00000 0.01568 0.01573 -1.49645 D56 0.07335 -0.00035 0.00000 -0.01127 -0.01111 0.06224 D57 2.16979 -0.00006 0.00000 -0.00525 -0.00517 2.16461 D58 -2.08876 0.00003 0.00000 -0.00794 -0.00777 -2.09653 D59 2.22690 -0.00033 0.00000 -0.00282 -0.00275 2.22415 D60 -1.95985 -0.00004 0.00000 0.00320 0.00319 -1.95667 D61 0.06479 0.00004 0.00000 0.00051 0.00059 0.06538 D62 -2.02512 -0.00033 0.00000 -0.00256 -0.00247 -2.02759 D63 0.07132 -0.00004 0.00000 0.00346 0.00346 0.07478 D64 2.09596 0.00004 0.00000 0.00077 0.00087 2.09683 D65 1.85490 0.00018 0.00000 -0.00458 -0.00466 1.85024 D66 -0.05635 0.00011 0.00000 -0.00002 -0.00019 -0.05654 D67 -2.40090 0.00032 0.00000 -0.00109 -0.00118 -2.40208 D68 -0.81700 0.00077 0.00000 0.00185 0.00201 -0.81499 D69 1.38291 0.00005 0.00000 0.00300 0.00297 1.38588 D70 -2.84183 0.00064 0.00000 0.00426 0.00431 -2.83752 D71 -1.79727 -0.00024 0.00000 -0.00148 -0.00142 -1.79869 D72 0.11215 -0.00028 0.00000 -0.00475 -0.00477 0.10738 D73 2.47041 -0.00024 0.00000 -0.00272 -0.00264 2.46777 D74 1.58003 0.00138 0.00000 0.02043 0.02038 1.60041 D75 -0.00543 0.00056 0.00000 0.00848 0.00836 0.00293 D76 3.13004 0.00100 0.00000 0.01960 0.01940 -3.13375 D77 -1.58722 -0.00132 0.00000 -0.01749 -0.01755 -1.60477 D78 -0.01656 -0.00037 0.00000 0.00089 0.00093 -0.01563 D79 3.11833 -0.00063 0.00000 -0.00833 -0.00833 3.11001 D80 0.36458 0.00100 0.00000 0.00765 0.00758 0.37216 D81 0.75656 0.00110 0.00000 0.00462 0.00468 0.76124 D82 -1.54842 -0.00071 0.00000 -0.00877 -0.00861 -1.55703 D83 2.06891 0.00045 0.00000 -0.06087 -0.06098 2.00793 D84 1.93896 0.00121 0.00000 0.00188 0.00169 1.94065 D85 2.33094 0.00131 0.00000 -0.00114 -0.00122 2.32972 D86 0.02597 -0.00050 0.00000 -0.01453 -0.01451 0.01146 D87 -2.63989 0.00066 0.00000 -0.06663 -0.06687 -2.70677 D88 -1.19479 0.00064 0.00000 -0.01232 -0.01244 -1.20724 D89 -0.80281 0.00074 0.00000 -0.01535 -0.01535 -0.81816 D90 -3.10779 -0.00107 0.00000 -0.02874 -0.02864 -3.13643 D91 0.50954 0.00009 0.00000 -0.08084 -0.08101 0.42853 D92 -0.39676 -0.00080 0.00000 -0.00035 -0.00014 -0.39691 D93 -0.82047 -0.00073 0.00000 0.00594 0.00605 -0.81442 D94 1.59309 0.00019 0.00000 -0.01229 -0.01232 1.58078 D95 -2.19331 -0.00012 0.00000 0.06387 0.06385 -2.12946 D96 -1.95742 -0.00091 0.00000 0.00236 0.00249 -1.95493 D97 -2.38113 -0.00084 0.00000 0.00866 0.00868 -2.37245 D98 0.03243 0.00008 0.00000 -0.00957 -0.00968 0.02275 D99 2.52921 -0.00023 0.00000 0.06658 0.06648 2.59570 D100 1.19258 -0.00058 0.00000 0.01392 0.01408 1.20665 D101 0.76887 -0.00051 0.00000 0.02022 0.02027 0.78914 D102 -3.10075 0.00041 0.00000 0.00199 0.00190 -3.09885 D103 -0.60397 0.00010 0.00000 0.07814 0.07807 -0.52590 D104 0.00285 -0.00004 0.00000 0.00277 0.00278 0.00563 D105 0.00941 -0.00033 0.00000 -0.00293 -0.00292 0.00649 D106 -1.89954 -0.00007 0.00000 0.02147 0.02162 -1.87792 D107 1.91887 0.00094 0.00000 -0.04843 -0.04888 1.86999 D108 -0.00025 0.00041 0.00000 0.00952 0.00954 0.00930 D109 0.00631 0.00012 0.00000 0.00381 0.00384 0.01015 D110 -1.90264 0.00038 0.00000 0.02821 0.02839 -1.87425 D111 1.91577 0.00139 0.00000 -0.04169 -0.04212 1.87365 D112 1.86798 0.00030 0.00000 -0.00453 -0.00460 1.86337 D113 1.87454 0.00000 0.00000 -0.01023 -0.01031 1.86423 D114 -0.03441 0.00027 0.00000 0.01416 0.01424 -0.02018 D115 -2.49918 0.00128 0.00000 -0.05573 -0.05627 -2.55545 D116 -1.77517 -0.00125 0.00000 0.04993 0.05002 -1.72515 D117 -1.76861 -0.00155 0.00000 0.04423 0.04432 -1.72429 D118 2.60562 -0.00128 0.00000 0.06862 0.06886 2.67448 D119 0.14085 -0.00027 0.00000 -0.00127 -0.00164 0.13921 Item Value Threshold Converged? Maximum Force 0.011480 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.117822 0.001800 NO RMS Displacement 0.021019 0.001200 NO Predicted change in Energy=-8.393555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354618 1.335674 0.105462 2 6 0 1.460797 -1.383365 0.176161 3 6 0 2.358717 -0.710140 -0.650984 4 6 0 2.320731 0.684092 -0.679447 5 1 0 1.217917 2.426294 0.013821 6 1 0 1.306908 -2.468586 0.065663 7 1 0 2.968910 -1.273456 -1.374576 8 1 0 2.896265 1.250189 -1.427605 9 6 0 0.979242 0.750849 1.428740 10 1 0 -0.033190 1.121576 1.745288 11 1 0 1.714047 1.145212 2.185796 12 6 0 0.994508 -0.773468 1.450348 13 1 0 1.680278 -1.123675 2.274066 14 1 0 -0.020985 -1.181320 1.709346 15 8 0 -2.079784 0.020161 0.279227 16 6 0 -1.429918 -1.117297 -0.246572 17 6 0 -1.413959 1.156722 -0.205783 18 6 0 -0.301858 -0.683259 -1.097921 19 8 0 -1.904233 -2.193129 0.081827 20 6 0 -0.271687 0.728898 -1.065550 21 8 0 -1.872571 2.237148 0.128201 22 1 0 0.083208 -1.313778 -1.901688 23 1 0 0.032948 1.362068 -1.905600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722029 0.000000 3 C 2.401204 1.394152 0.000000 4 C 1.404997 2.397066 1.395040 0.000000 5 H 1.102967 3.820843 3.403029 2.175336 0.000000 6 H 3.804767 1.101634 2.170718 3.394467 4.895963 7 H 3.406466 2.165934 1.101475 2.176083 4.322242 8 H 2.175839 3.401211 2.176002 1.100657 2.505551 9 C 1.494655 2.521055 2.891832 2.499700 2.205919 10 H 2.158907 3.311931 3.849483 3.407591 2.503105 11 H 2.119729 3.239825 3.450398 2.964846 2.569979 12 C 2.527227 1.487600 2.506127 2.901616 3.514540 13 H 3.295041 2.125281 3.031042 3.521568 4.233765 14 H 3.286333 2.141765 3.384693 3.830108 4.174273 15 O 3.681832 3.810016 4.593356 4.552405 4.090812 16 C 3.727551 2.933552 3.831850 4.183270 4.431237 17 C 2.791759 3.855145 4.232784 3.794160 2.930326 18 C 2.875436 2.284817 2.697987 2.987096 3.635244 19 O 4.803449 3.462376 4.572637 5.168003 5.575976 20 C 2.093876 3.000833 3.026833 2.621396 2.503021 21 O 3.350809 4.921560 5.215116 4.544014 3.098383 22 H 3.558755 2.494002 2.665817 3.239116 4.352571 23 H 2.406633 3.729595 3.358170 2.682733 2.494174 6 7 8 9 10 6 H 0.000000 7 H 2.502973 0.000000 8 H 4.311054 2.525247 0.000000 9 C 3.511425 3.989382 3.476064 0.000000 10 H 4.184049 4.947963 4.320358 1.123682 0.000000 11 H 4.209544 4.483401 3.803330 1.126318 1.802066 12 C 2.210966 3.482592 3.999310 1.524546 2.175854 13 H 2.612516 3.872415 4.562480 2.172525 2.873452 14 H 2.474276 4.296339 4.925753 2.193734 2.303209 15 O 4.208224 5.467890 5.402528 3.348571 2.747907 16 C 3.068173 4.543838 5.071063 3.478605 3.306192 17 C 4.540887 5.146007 4.481029 2.926399 2.390489 18 C 2.670103 3.335086 3.751653 3.175201 3.378379 19 O 3.222974 5.168600 6.097508 4.335390 4.153934 20 C 3.741057 3.821830 3.230905 2.790482 2.848138 21 O 5.679518 6.166249 5.112379 3.468909 2.691244 22 H 2.588724 2.933726 3.835619 4.019616 4.386904 23 H 4.492523 3.980935 2.905096 3.519501 3.659398 11 12 13 14 15 11 H 0.000000 12 C 2.177142 0.000000 13 H 2.270854 1.127580 0.000000 14 H 2.941103 1.124566 1.793468 0.000000 15 O 4.392482 3.384175 4.407472 2.779829 0.000000 16 C 4.573824 2.979194 4.003370 2.411391 1.411595 17 C 3.937538 3.502730 4.574294 3.327842 1.403683 18 C 4.264970 2.860486 3.936131 2.864909 2.356344 19 O 5.353798 3.505850 4.335708 2.686856 2.228999 20 C 3.832454 3.192193 4.288966 3.378140 2.362191 21 O 4.276663 4.362570 5.340656 4.196941 2.231766 22 H 5.041209 3.515473 4.474784 3.614964 3.348778 23 H 4.428616 4.092371 5.134416 4.420358 3.322322 16 17 18 19 20 16 C 0.000000 17 C 2.274440 0.000000 18 C 1.478412 2.327704 0.000000 19 O 1.220752 3.397732 2.497823 0.000000 20 C 2.328231 1.492320 1.412849 3.538350 0.000000 21 O 3.404218 1.220324 3.535433 4.430633 2.502537 22 H 2.251124 3.349772 1.091729 2.942365 2.235532 23 H 3.322590 2.241671 2.224365 4.510207 1.095167 21 22 23 21 O 0.000000 22 H 4.533718 0.000000 23 H 2.921150 2.676321 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 -1.292168 -1.378162 0.107071 2 6 0 -1.495307 1.335609 0.167254 3 6 0 -2.370075 0.627427 -0.655497 4 6 0 -2.282347 -0.764661 -0.678535 5 1 0 -1.116748 -2.463561 0.019466 6 1 0 -1.380490 2.425184 0.052182 7 1 0 -3.001299 1.165680 -1.380125 8 1 0 -2.838622 -1.353951 -1.423344 9 6 0 -0.935564 -0.775000 1.427306 10 1 0 0.090033 -1.108051 1.743359 11 1 0 -1.654454 -1.192323 2.187327 12 6 0 -1.005247 0.747872 1.442934 13 1 0 -1.701619 1.076656 2.266587 14 1 0 -0.004514 1.192776 1.698362 15 8 0 2.093341 0.059887 0.269022 16 6 0 1.402309 1.171286 -0.260002 17 6 0 1.467687 -1.101669 -0.210218 18 6 0 0.288959 0.693817 -1.107456 19 8 0 1.838467 2.264683 0.063237 20 6 0 0.309322 -0.718375 -1.069460 21 8 0 1.965207 -2.163675 0.127138 22 1 0 -0.119826 1.306951 -1.912958 23 1 0 0.026005 -1.365386 -1.906418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234384 0.8692676 0.6682936 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7548417366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.490649482039E-01 A.U. after 14 cycles Convg = 0.7826D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006441532 -0.004372573 -0.000485444 2 6 -0.001528354 0.006014717 -0.005776438 3 6 -0.004250393 -0.005366542 0.002930923 4 6 -0.007143890 0.005541226 0.002770074 5 1 -0.000674772 -0.000184207 -0.000366668 6 1 0.000014468 0.000417682 0.000446336 7 1 -0.000098582 0.001504758 0.000508691 8 1 0.000533621 -0.001051964 0.001046665 9 6 0.000201958 -0.001544161 -0.001572953 10 1 0.000291796 0.000414353 0.000268647 11 1 -0.000265449 -0.000896531 -0.000099956 12 6 0.001966849 -0.000186397 -0.000450181 13 1 0.000360856 0.000388077 -0.001157757 14 1 -0.000606471 0.001707982 0.000415095 15 8 -0.000680665 -0.000271178 0.001305631 16 6 -0.000992076 -0.003364819 0.000967987 17 6 -0.000497978 0.002988064 -0.000283261 18 6 0.006307642 0.002237417 0.000273472 19 8 -0.000042488 -0.001186758 0.000108398 20 6 -0.001154070 -0.004108298 -0.004412075 21 8 -0.000104567 0.001003152 0.000623968 22 1 0.000238363 -0.000373364 0.001869732 23 1 0.001682668 0.000689366 0.001069115 ------------------------------------------------------------------- Cartesian Forces: Max 0.007143890 RMS 0.002458842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008347508 RMS 0.000935906 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03961 0.00378 0.01354 0.01752 0.01769 Eigenvalues --- 0.01911 0.01980 0.02050 0.02209 0.02336 Eigenvalues --- 0.02456 0.02603 0.02753 0.02994 0.03121 Eigenvalues --- 0.03246 0.03562 0.03744 0.04362 0.04514 Eigenvalues --- 0.05070 0.05650 0.05930 0.06434 0.06793 Eigenvalues --- 0.07960 0.08265 0.08835 0.09141 0.10757 Eigenvalues --- 0.11429 0.12046 0.13009 0.14266 0.15545 Eigenvalues --- 0.15769 0.16391 0.17234 0.17862 0.17994 Eigenvalues --- 0.23608 0.23976 0.24720 0.26148 0.27396 Eigenvalues --- 0.27839 0.28680 0.29047 0.29498 0.29866 Eigenvalues --- 0.30744 0.31171 0.31178 0.32781 0.33928 Eigenvalues --- 0.33947 0.34627 0.37751 0.40356 0.42317 Eigenvalues --- 0.48247 0.94874 0.94879 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R5 R15 1 0.43811 0.32325 0.24602 0.20502 0.19357 D118 D115 D95 D99 D87 1 0.16254 -0.15727 0.14825 0.14739 -0.14176 RFO step: Lambda0=6.336010854D-05 Lambda=-2.39462159D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.01645541 RMS(Int)= 0.00030984 Iteration 2 RMS(Cart)= 0.00027032 RMS(Int)= 0.00020741 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65506 -0.00835 0.00000 -0.01527 -0.01523 2.63983 R2 2.08431 0.00009 0.00000 -0.00208 -0.00206 2.08225 R3 2.82449 -0.00176 0.00000 -0.00952 -0.00970 2.81479 R4 3.95685 0.00004 0.00000 0.07194 0.07167 4.02852 R5 4.54788 -0.00004 0.00000 0.02619 0.02629 4.57416 R6 2.63457 -0.00654 0.00000 -0.00441 -0.00420 2.63036 R7 2.08179 0.00019 0.00000 -0.00001 -0.00004 2.08174 R8 2.81116 -0.00185 0.00000 -0.00436 -0.00419 2.80697 R9 4.31768 -0.00203 0.00000 -0.17627 -0.17655 4.14112 R10 4.71298 -0.00170 0.00000 -0.14750 -0.14713 4.56585 R11 2.63624 0.00061 0.00000 -0.01394 -0.01367 2.62257 R12 2.08149 -0.00116 0.00000 -0.00503 -0.00503 2.07646 R13 2.07994 -0.00097 0.00000 -0.00466 -0.00466 2.07528 R14 4.73002 -0.00016 0.00000 0.05650 0.05649 4.78652 R15 5.04576 -0.00134 0.00000 -0.11740 -0.11740 4.92837 R16 2.12345 0.00017 0.00000 -0.00102 -0.00101 2.12244 R17 2.12843 -0.00055 0.00000 -0.00237 -0.00237 2.12607 R18 2.88097 -0.00241 0.00000 -0.01321 -0.01317 2.86781 R19 4.51737 0.00028 0.00000 0.01920 0.01921 4.53658 R20 2.13082 -0.00075 0.00000 -0.00473 -0.00473 2.12609 R21 2.12512 0.00021 0.00000 -0.00137 -0.00134 2.12378 R22 4.55687 -0.00025 0.00000 -0.04703 -0.04696 4.50991 R23 2.66753 0.00163 0.00000 0.00161 0.00151 2.66904 R24 2.65258 0.00200 0.00000 0.00932 0.00932 2.66190 R25 2.79379 0.00257 0.00000 0.01725 0.01717 2.81097 R26 2.30689 0.00109 0.00000 0.00115 0.00115 2.30803 R27 2.82008 0.00189 0.00000 0.00090 0.00099 2.82106 R28 2.30608 0.00110 0.00000 0.00173 0.00173 2.30781 R29 2.66990 -0.00168 0.00000 0.01620 0.01595 2.68585 R30 2.06307 -0.00075 0.00000 0.00421 0.00382 2.06688 R31 2.06957 -0.00012 0.00000 -0.00064 -0.00067 2.06890 A1 2.09137 -0.00007 0.00000 0.00824 0.00814 2.09951 A2 2.07811 0.00005 0.00000 0.00371 0.00314 2.08125 A3 1.65816 -0.00055 0.00000 -0.01646 -0.01640 1.64176 A4 1.48658 -0.00044 0.00000 -0.01377 -0.01354 1.47304 A5 2.01455 0.00012 0.00000 0.00567 0.00550 2.02005 A6 1.42191 -0.00024 0.00000 -0.00093 -0.00089 1.42101 A7 1.75858 0.00049 0.00000 -0.01691 -0.01688 1.74170 A8 2.22205 0.00045 0.00000 -0.01901 -0.01913 2.20292 A9 2.10152 0.00039 0.00000 -0.00196 -0.00330 2.09822 A10 2.10840 -0.00037 0.00000 -0.01152 -0.01271 2.09570 A11 1.58886 -0.00041 0.00000 0.02525 0.02550 1.61436 A12 1.41819 -0.00010 0.00000 0.01788 0.01779 1.43598 A13 2.03309 -0.00022 0.00000 -0.01079 -0.01204 2.02105 A14 1.43716 0.00010 0.00000 0.01450 0.01437 1.45153 A15 1.68121 0.00086 0.00000 0.03053 0.03062 1.71183 A16 2.12826 0.00084 0.00000 0.04678 0.04732 2.17558 A17 2.06824 0.00015 0.00000 -0.00150 -0.00117 2.06707 A18 2.09392 0.00103 0.00000 0.00270 0.00249 2.09641 A19 2.10925 -0.00111 0.00000 -0.00218 -0.00232 2.10692 A20 2.06101 0.00061 0.00000 0.00054 0.00072 2.06173 A21 2.09529 0.00060 0.00000 0.00418 0.00412 2.09941 A22 2.11024 -0.00109 0.00000 -0.00544 -0.00555 2.10469 A23 1.92474 0.00006 0.00000 0.00334 0.00324 1.92797 A24 1.86945 0.00011 0.00000 -0.00115 -0.00118 1.86827 A25 1.98368 -0.00016 0.00000 -0.00026 -0.00017 1.98351 A26 1.85765 -0.00006 0.00000 0.00129 0.00133 1.85899 A27 1.91230 0.00042 0.00000 0.00099 0.00102 1.91331 A28 1.91136 -0.00039 0.00000 -0.00424 -0.00429 1.90707 A29 1.87062 0.00001 0.00000 -0.00122 -0.00140 1.86922 A30 1.98332 -0.00015 0.00000 -0.00153 -0.00123 1.98209 A31 1.88362 0.00000 0.00000 0.00067 0.00057 1.88419 A32 1.90882 0.00008 0.00000 -0.00037 -0.00038 1.90844 A33 1.90390 -0.00023 0.00000 -0.00198 -0.00208 1.90182 A34 1.93568 0.00016 0.00000 0.00057 0.00035 1.93603 A35 1.84243 0.00016 0.00000 0.00297 0.00309 1.84552 A36 1.90835 0.00007 0.00000 -0.01083 -0.01108 1.89726 A37 1.88113 0.00005 0.00000 0.00574 0.00559 1.88671 A38 1.55905 -0.00023 0.00000 -0.00859 -0.00860 1.55046 A39 1.59986 -0.00046 0.00000 -0.00623 -0.00636 1.59350 A40 1.55622 0.00038 0.00000 0.01709 0.01722 1.57343 A41 1.90626 -0.00071 0.00000 -0.00210 -0.00210 1.90416 A42 2.01646 0.00062 0.00000 0.00504 0.00512 2.02158 A43 2.36045 0.00010 0.00000 -0.00298 -0.00307 2.35738 A44 1.55086 -0.00026 0.00000 0.00012 0.00008 1.55094 A45 1.59469 -0.00027 0.00000 0.00079 0.00072 1.59540 A46 1.57751 0.00009 0.00000 -0.00038 -0.00031 1.57720 A47 1.90712 -0.00060 0.00000 -0.00209 -0.00206 1.90506 A48 2.03091 0.00034 0.00000 -0.00079 -0.00082 2.03009 A49 2.34501 0.00027 0.00000 0.00287 0.00287 2.34788 A50 1.74931 -0.00043 0.00000 0.00511 0.00505 1.75436 A51 1.85148 -0.00011 0.00000 0.02051 0.02048 1.87196 A52 1.58328 -0.00061 0.00000 -0.00063 -0.00078 1.58250 A53 2.27242 0.00003 0.00000 0.02938 0.02941 2.30183 A54 1.28925 0.00002 0.00000 0.00090 0.00093 1.29018 A55 1.87186 0.00056 0.00000 -0.00476 -0.00475 1.86711 A56 2.12179 -0.00075 0.00000 -0.00258 -0.00276 2.11903 A57 2.19765 0.00027 0.00000 -0.00644 -0.00677 2.19087 A58 1.76117 -0.00055 0.00000 -0.00223 -0.00225 1.75893 A59 1.89552 -0.00049 0.00000 -0.02107 -0.02117 1.87435 A60 1.58347 -0.00061 0.00000 0.00077 0.00073 1.58420 A61 2.34675 -0.00044 0.00000 -0.02705 -0.02708 2.31967 A62 1.34197 -0.00016 0.00000 -0.01476 -0.01466 1.32731 A63 1.85813 0.00070 0.00000 0.00366 0.00348 1.86161 A64 2.08184 -0.00044 0.00000 0.00981 0.00934 2.09118 A65 2.17272 0.00031 0.00000 0.01447 0.01395 2.18667 D1 -3.01384 0.00006 0.00000 0.03515 0.03513 -2.97872 D2 -0.06544 0.00061 0.00000 0.03034 0.03041 -0.03503 D3 0.61232 -0.00020 0.00000 -0.00661 -0.00668 0.60564 D4 -2.72246 0.00035 0.00000 -0.01142 -0.01140 -2.73386 D5 -1.22469 -0.00046 0.00000 0.02214 0.02210 -1.20260 D6 1.72371 0.00010 0.00000 0.01734 0.01738 1.74109 D7 -1.66486 -0.00047 0.00000 0.02393 0.02389 -1.64096 D8 1.28354 0.00008 0.00000 0.01912 0.01918 1.30272 D9 -2.76210 -0.00009 0.00000 0.01196 0.01192 -2.75018 D10 1.50650 -0.00012 0.00000 0.00934 0.00932 1.51582 D11 -0.60697 0.00039 0.00000 0.01564 0.01563 -0.59133 D12 0.84341 -0.00029 0.00000 -0.02876 -0.02879 0.81462 D13 -1.17117 -0.00031 0.00000 -0.03137 -0.03139 -1.20256 D14 2.99855 0.00020 0.00000 -0.02508 -0.02508 2.97347 D15 -0.98256 -0.00043 0.00000 -0.01670 -0.01675 -0.99931 D16 -2.99714 -0.00045 0.00000 -0.01932 -0.01935 -3.01649 D17 1.17258 0.00006 0.00000 -0.01302 -0.01304 1.15954 D18 -0.88383 -0.00032 0.00000 -0.02082 -0.02066 -0.90449 D19 -2.89841 -0.00035 0.00000 -0.02344 -0.02326 -2.92167 D20 1.27131 0.00016 0.00000 -0.01714 -0.01694 1.25437 D21 2.97491 0.00042 0.00000 -0.00496 -0.00507 2.96984 D22 1.02575 0.00005 0.00000 -0.00085 -0.00088 1.02488 D23 0.86536 0.00042 0.00000 -0.00067 -0.00070 0.86466 D24 -1.08380 0.00005 0.00000 0.00344 0.00349 -1.08031 D25 2.90697 0.00068 0.00000 0.06129 0.06141 2.96839 D26 -0.07174 0.00029 0.00000 0.06828 0.06841 -0.00333 D27 -0.54581 -0.00011 0.00000 -0.03208 -0.03194 -0.57775 D28 2.75867 -0.00050 0.00000 -0.02509 -0.02494 2.73372 D29 1.16452 0.00061 0.00000 0.01768 0.01748 1.18200 D30 -1.81419 0.00022 0.00000 0.02467 0.02447 -1.78972 D31 1.58532 0.00074 0.00000 0.03176 0.03200 1.61732 D32 -1.39339 0.00035 0.00000 0.03876 0.03899 -1.35440 D33 0.50124 -0.00003 0.00000 0.03928 0.03904 0.54027 D34 -1.61253 0.00036 0.00000 0.04230 0.04205 -1.57047 D35 2.67455 0.00012 0.00000 0.03863 0.03830 2.71286 D36 -2.93986 -0.00069 0.00000 -0.04906 -0.04884 -2.98869 D37 1.22957 -0.00030 0.00000 -0.04604 -0.04582 1.18375 D38 -0.76654 -0.00053 0.00000 -0.04971 -0.04957 -0.81611 D39 -1.15693 -0.00001 0.00000 -0.00708 -0.00703 -1.16396 D40 3.01250 0.00038 0.00000 -0.00406 -0.00402 3.00848 D41 1.01639 0.00015 0.00000 -0.00773 -0.00777 1.00863 D42 -1.23341 -0.00022 0.00000 -0.00998 -0.01016 -1.24357 D43 2.93601 0.00017 0.00000 -0.00695 -0.00715 2.92887 D44 0.93991 -0.00006 0.00000 -0.01062 -0.01089 0.92901 D45 -2.98330 -0.00007 0.00000 0.00030 0.00008 -2.98322 D46 -1.03820 0.00034 0.00000 0.00337 0.00334 -1.03487 D47 -0.86880 -0.00042 0.00000 -0.00510 -0.00516 -0.87396 D48 1.07630 -0.00001 0.00000 -0.00203 -0.00190 1.07440 D49 -0.02635 0.00013 0.00000 0.01605 0.01626 -0.01008 D50 -2.97302 -0.00062 0.00000 0.01978 0.01987 -2.95315 D51 2.95088 0.00074 0.00000 0.00947 0.00969 2.96057 D52 0.00420 -0.00002 0.00000 0.01320 0.01330 0.01751 D53 0.69961 -0.00002 0.00000 0.03073 0.03085 0.73045 D54 2.72160 0.00011 0.00000 0.03179 0.03184 2.75344 D55 -1.49645 -0.00017 0.00000 0.02801 0.02804 -1.46841 D56 0.06224 -0.00035 0.00000 -0.03158 -0.03156 0.03068 D57 2.16461 -0.00062 0.00000 -0.03315 -0.03312 2.13150 D58 -2.09653 -0.00047 0.00000 -0.03039 -0.03040 -2.12693 D59 2.22415 -0.00007 0.00000 -0.02664 -0.02666 2.19748 D60 -1.95667 -0.00033 0.00000 -0.02821 -0.02822 -1.98488 D61 0.06538 -0.00018 0.00000 -0.02546 -0.02551 0.03987 D62 -2.02759 -0.00012 0.00000 -0.02695 -0.02693 -2.05452 D63 0.07478 -0.00038 0.00000 -0.02851 -0.02849 0.04629 D64 2.09683 -0.00023 0.00000 -0.02576 -0.02577 2.07105 D65 1.85024 -0.00027 0.00000 -0.01710 -0.01705 1.83319 D66 -0.05654 0.00034 0.00000 -0.01500 -0.01498 -0.07152 D67 -2.40208 0.00007 0.00000 -0.01789 -0.01787 -2.41994 D68 -0.81499 0.00066 0.00000 0.04301 0.04290 -0.77209 D69 1.38588 0.00064 0.00000 0.04118 0.04128 1.42716 D70 -2.83752 0.00054 0.00000 0.04084 0.04079 -2.79673 D71 -1.79869 0.00005 0.00000 -0.01606 -0.01589 -1.81458 D72 0.10738 -0.00067 0.00000 -0.01837 -0.01813 0.08925 D73 2.46777 -0.00056 0.00000 -0.02095 -0.02078 2.44698 D74 1.60041 -0.00048 0.00000 0.00222 0.00214 1.60256 D75 0.00293 0.00009 0.00000 0.01181 0.01185 0.01478 D76 -3.13375 -0.00018 0.00000 0.01695 0.01700 -3.11675 D77 -1.60477 0.00040 0.00000 0.00105 0.00114 -1.60363 D78 -0.01563 0.00004 0.00000 0.00196 0.00195 -0.01368 D79 3.11001 0.00043 0.00000 0.00140 0.00143 3.11143 D80 0.37216 0.00014 0.00000 0.01259 0.01261 0.38478 D81 0.76124 0.00021 0.00000 0.01995 0.01999 0.78123 D82 -1.55703 0.00026 0.00000 -0.01037 -0.01029 -1.56732 D83 2.00793 -0.00002 0.00000 0.02112 0.02113 2.02906 D84 1.94065 -0.00028 0.00000 0.00126 0.00125 1.94191 D85 2.32972 -0.00022 0.00000 0.00862 0.00863 2.33836 D86 0.01146 -0.00016 0.00000 -0.02170 -0.02165 -0.01019 D87 -2.70677 -0.00045 0.00000 0.00979 0.00977 -2.69699 D88 -1.20724 0.00006 0.00000 -0.00529 -0.00528 -1.21251 D89 -0.81816 0.00012 0.00000 0.00206 0.00210 -0.81606 D90 -3.13643 0.00018 0.00000 -0.02825 -0.02818 3.11857 D91 0.42853 -0.00010 0.00000 0.00323 0.00324 0.43177 D92 -0.39691 0.00002 0.00000 0.00768 0.00773 -0.38918 D93 -0.81442 0.00001 0.00000 0.01299 0.01297 -0.80145 D94 1.58078 -0.00050 0.00000 -0.01508 -0.01520 1.56558 D95 -2.12946 0.00049 0.00000 0.03089 0.03083 -2.09864 D96 -1.95493 0.00040 0.00000 0.00732 0.00744 -1.94750 D97 -2.37245 0.00039 0.00000 0.01263 0.01267 -2.35977 D98 0.02275 -0.00012 0.00000 -0.01544 -0.01549 0.00726 D99 2.59570 0.00087 0.00000 0.03053 0.03054 2.62623 D100 1.20665 -0.00010 0.00000 0.00809 0.00816 1.21482 D101 0.78914 -0.00010 0.00000 0.01339 0.01340 0.80254 D102 -3.09885 -0.00062 0.00000 -0.01467 -0.01476 -3.11361 D103 -0.52590 0.00037 0.00000 0.03129 0.03126 -0.49464 D104 0.00563 -0.00005 0.00000 -0.00006 -0.00007 0.00556 D105 0.00649 0.00005 0.00000 -0.00203 -0.00200 0.00449 D106 -1.87792 0.00047 0.00000 0.00967 0.00975 -1.86817 D107 1.86999 -0.00029 0.00000 -0.03713 -0.03731 1.83268 D108 0.00930 -0.00005 0.00000 0.00096 0.00092 0.01022 D109 0.01015 0.00005 0.00000 -0.00102 -0.00100 0.00915 D110 -1.87425 0.00047 0.00000 0.01069 0.01074 -1.86351 D111 1.87365 -0.00029 0.00000 -0.03611 -0.03631 1.83734 D112 1.86337 -0.00036 0.00000 0.01217 0.01210 1.87548 D113 1.86423 -0.00025 0.00000 0.01020 0.01018 1.87441 D114 -0.02018 0.00016 0.00000 0.02190 0.02192 0.00175 D115 -2.55545 -0.00060 0.00000 -0.02490 -0.02513 -2.58058 D116 -1.72515 -0.00037 0.00000 -0.01984 -0.01970 -1.74485 D117 -1.72429 -0.00026 0.00000 -0.02182 -0.02162 -1.74591 D118 2.67448 0.00015 0.00000 -0.01011 -0.00988 2.66461 D119 0.13921 -0.00061 0.00000 -0.05691 -0.05693 0.08228 Item Value Threshold Converged? Maximum Force 0.008348 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.093370 0.001800 NO RMS Displacement 0.016463 0.001200 NO Predicted change in Energy=-1.296309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379091 1.346985 0.120030 2 6 0 1.411388 -1.361884 0.146982 3 6 0 2.334403 -0.699604 -0.657315 4 6 0 2.325068 0.688119 -0.668933 5 1 0 1.235927 2.435266 0.023668 6 1 0 1.280522 -2.452118 0.058610 7 1 0 2.938678 -1.262920 -1.381828 8 1 0 2.909393 1.244705 -1.413781 9 6 0 0.984736 0.756059 1.429215 10 1 0 -0.023754 1.137102 1.744203 11 1 0 1.720630 1.128742 2.194292 12 6 0 0.981002 -0.761500 1.435651 13 1 0 1.680096 -1.125487 2.238511 14 1 0 -0.033327 -1.159245 1.711317 15 8 0 -2.073229 0.005113 0.284301 16 6 0 -1.418822 -1.135206 -0.231721 17 6 0 -1.416324 1.148403 -0.211241 18 6 0 -0.278200 -0.699133 -1.081121 19 8 0 -1.894607 -2.213019 0.090251 20 6 0 -0.273847 0.722124 -1.072410 21 8 0 -1.884164 2.227191 0.118562 22 1 0 0.106964 -1.330963 -1.886555 23 1 0 0.049285 1.358679 -1.902470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709196 0.000000 3 C 2.388601 1.391929 0.000000 4 C 1.396940 2.388104 1.387803 0.000000 5 H 1.101878 3.803201 3.390840 2.172198 0.000000 6 H 3.800878 1.101611 2.166684 3.388434 4.887712 7 H 3.391091 2.163254 1.098814 2.165939 4.307129 8 H 2.169070 3.387374 2.164068 1.098190 2.506828 9 C 1.489522 2.512337 2.879960 2.490649 2.204176 10 H 2.156378 3.294795 3.834278 3.397319 2.496451 11 H 2.113491 3.238877 3.442562 2.959317 2.579448 12 C 2.516951 1.485383 2.493198 2.887419 3.503997 13 H 3.269814 2.121928 2.999217 3.486888 4.216844 14 H 3.287600 2.139020 3.380508 3.826274 4.168894 15 O 3.707576 3.745677 4.561852 4.551941 4.113889 16 C 3.756769 2.864417 3.802312 4.187169 4.456588 17 C 2.821971 3.798134 4.205006 3.797283 2.957302 18 C 2.894128 2.191389 2.646755 2.978485 3.652067 19 O 4.836488 3.414272 4.553439 5.176738 5.604571 20 C 2.131800 2.944490 2.999431 2.630268 2.532915 21 O 3.379882 4.872672 5.192729 4.550443 3.128461 22 H 3.579958 2.416144 2.621284 3.237172 4.371268 23 H 2.420543 3.668384 3.317937 2.674033 2.505427 6 7 8 9 10 6 H 0.000000 7 H 2.497706 0.000000 8 H 4.299727 2.507999 0.000000 9 C 3.501207 3.974435 3.467811 0.000000 10 H 4.174310 4.930333 4.311357 1.123149 0.000000 11 H 4.192540 4.471278 3.800632 1.125066 1.801534 12 C 2.200942 3.467291 3.982815 1.517578 2.170121 13 H 2.582940 3.835332 4.524182 2.163031 2.875196 14 H 2.475714 4.290817 4.919839 2.187333 2.296603 15 O 4.163721 5.431677 5.408012 3.350508 2.759178 16 C 3.017450 4.508532 5.078847 3.480328 3.318716 17 C 4.506612 5.113786 4.490792 2.934301 2.400654 18 C 2.607980 3.279724 3.748323 3.164550 3.379195 19 O 3.184276 5.141046 6.107077 4.347283 4.178391 20 C 3.710941 3.788992 3.243863 2.800592 2.857983 21 O 5.649316 6.139370 5.127529 3.480321 2.700395 22 H 2.533356 2.877149 3.835517 4.015032 4.392133 23 H 4.459142 3.936044 2.903795 3.512598 3.654129 11 12 13 14 15 11 H 0.000000 12 C 2.166933 0.000000 13 H 2.255027 1.125079 0.000000 14 H 2.923100 1.123857 1.793011 0.000000 15 O 4.393629 3.352854 4.380027 2.748329 0.000000 16 C 4.568058 2.946004 3.963007 2.386540 1.412394 17 C 3.953158 3.479534 4.556279 3.306683 1.408615 18 C 4.250268 2.814892 3.877712 2.840665 2.362724 19 O 5.353904 3.490864 4.310016 2.683777 2.233757 20 C 3.848977 3.172721 4.265414 3.368463 2.364856 21 O 4.302301 4.344672 5.332784 4.174976 2.236257 22 H 5.030644 3.482138 4.419630 3.604699 3.354244 23 H 4.430545 4.062796 5.096896 4.405250 3.334542 16 17 18 19 20 16 C 0.000000 17 C 2.283702 0.000000 18 C 1.487500 2.337821 0.000000 19 O 1.221359 3.408637 2.505341 0.000000 20 C 2.338247 1.492843 1.421290 3.548761 0.000000 21 O 3.412471 1.221240 3.547074 4.440313 2.505347 22 H 2.259384 3.357728 1.093748 2.948232 2.241208 23 H 3.341587 2.247773 2.239743 4.528430 1.094813 21 22 23 21 O 0.000000 22 H 4.543737 0.000000 23 H 2.928670 2.690307 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 -1.348259 -1.362642 0.120770 2 6 0 -1.414936 1.345596 0.148006 3 6 0 -2.333564 0.671589 -0.651559 4 6 0 -2.306604 -0.715903 -0.663285 5 1 0 -1.191735 -2.449012 0.023625 6 1 0 -1.298431 2.437407 0.059009 7 1 0 -2.948690 1.227143 -1.372927 8 1 0 -2.887615 -1.279906 -1.405140 9 6 0 -0.954734 -0.766710 1.427934 10 1 0 0.060138 -1.134863 1.737711 11 1 0 -1.681871 -1.148724 2.196772 12 6 0 -0.970306 0.750774 1.434417 13 1 0 -1.669840 1.105840 2.240880 14 1 0 0.040276 1.161419 1.704876 15 8 0 2.087480 0.023120 0.267329 16 6 0 1.415946 1.154996 -0.245268 17 6 0 1.442656 -1.128459 -0.224875 18 6 0 0.276618 0.704403 -1.088805 19 8 0 1.879608 2.238792 0.074298 20 6 0 0.290422 -0.716793 -1.080135 21 8 0 1.925897 -2.201191 0.102468 22 1 0 -0.120707 1.331256 -1.892218 23 1 0 -0.028840 -1.357432 -1.908548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250998 0.8759184 0.6706832 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3482404076 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498945836605E-01 A.U. after 15 cycles Convg = 0.4493D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004330527 0.000728778 -0.000412176 2 6 -0.004568018 -0.001555947 -0.000410783 3 6 0.003020054 -0.004960310 -0.002803352 4 6 -0.000677952 0.005629158 -0.003268448 5 1 -0.000273567 0.000503126 -0.000213089 6 1 -0.001179722 -0.000365237 -0.000804452 7 1 0.001317989 -0.000068265 -0.000603304 8 1 0.001956510 0.000646135 0.000007321 9 6 -0.000552968 0.001992592 0.001649357 10 1 -0.000259371 0.001005056 0.000286103 11 1 0.000240886 0.000189175 0.001032132 12 6 -0.000024371 -0.002833935 0.002615853 13 1 0.001157070 -0.000613999 0.000288146 14 1 -0.000982868 0.001302496 0.001170560 15 8 0.001618027 -0.000201257 -0.000428771 16 6 0.000021164 0.000922768 -0.001609623 17 6 0.000231703 -0.000741968 -0.002499664 18 6 0.003018440 0.005184100 0.002330925 19 8 0.001197768 0.001636784 -0.000312345 20 6 0.000431222 -0.006342968 0.002129435 21 8 0.000866482 -0.001869582 0.000207648 22 1 -0.002427859 0.000488885 0.000580699 23 1 0.000199906 -0.000675586 0.001067830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006342968 RMS 0.002022916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004918954 RMS 0.000931589 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04195 0.00358 0.01352 0.01751 0.01768 Eigenvalues --- 0.01920 0.01981 0.02100 0.02179 0.02344 Eigenvalues --- 0.02435 0.02602 0.02775 0.03024 0.03134 Eigenvalues --- 0.03260 0.03565 0.03749 0.04370 0.04517 Eigenvalues --- 0.05068 0.05667 0.05920 0.06439 0.06793 Eigenvalues --- 0.07969 0.08287 0.08836 0.08988 0.10797 Eigenvalues --- 0.11381 0.12079 0.12759 0.14200 0.15525 Eigenvalues --- 0.15749 0.16389 0.17246 0.17883 0.17948 Eigenvalues --- 0.23674 0.23972 0.24823 0.26141 0.27483 Eigenvalues --- 0.27635 0.28712 0.29047 0.29436 0.29832 Eigenvalues --- 0.30742 0.31172 0.31191 0.32781 0.33928 Eigenvalues --- 0.33964 0.34582 0.38165 0.40466 0.42335 Eigenvalues --- 0.48249 0.94877 0.94900 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R14 R5 1 0.39096 0.38803 0.23846 0.21090 0.18887 D118 R10 D83 D87 D115 1 0.16639 0.16239 -0.14740 -0.14474 -0.14360 RFO step: Lambda0=1.915362784D-04 Lambda=-1.09239330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01357493 RMS(Int)= 0.00023797 Iteration 2 RMS(Cart)= 0.00018406 RMS(Int)= 0.00014417 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 0.00239 0.00000 0.00025 0.00043 2.64026 R2 2.08225 -0.00005 0.00000 -0.00091 -0.00086 2.08139 R3 2.81479 0.00217 0.00000 0.00495 0.00499 2.81978 R4 4.02852 -0.00077 0.00000 0.10993 0.10965 4.13817 R5 4.57416 -0.00131 0.00000 0.02869 0.02880 4.60296 R6 2.63036 0.00448 0.00000 0.01460 0.01462 2.64498 R7 2.08174 0.00020 0.00000 0.00231 0.00228 2.08402 R8 2.80697 0.00288 0.00000 0.01566 0.01542 2.82238 R9 4.14112 -0.00072 0.00000 -0.05918 -0.05928 4.08185 R10 4.56585 -0.00100 0.00000 -0.05625 -0.05630 4.50955 R11 2.62257 0.00492 0.00000 0.01718 0.01738 2.63995 R12 2.07646 0.00116 0.00000 0.00385 0.00385 2.08031 R13 2.07528 0.00136 0.00000 0.00465 0.00465 2.07993 R14 4.78652 0.00025 0.00000 0.07937 0.07924 4.86576 R15 4.92837 -0.00013 0.00000 -0.06239 -0.06238 4.86598 R16 2.12244 -0.00012 0.00000 0.00170 0.00170 2.12414 R17 2.12607 0.00092 0.00000 0.00432 0.00432 2.13039 R18 2.86781 0.00267 0.00000 0.01256 0.01256 2.88037 R19 4.53658 0.00011 0.00000 0.02221 0.02233 4.55891 R20 2.12609 0.00112 0.00000 0.00404 0.00404 2.13014 R21 2.12378 0.00010 0.00000 0.00074 0.00078 2.12456 R22 4.50991 0.00044 0.00000 -0.02607 -0.02586 4.48404 R23 2.66904 -0.00254 0.00000 -0.00938 -0.00941 2.65962 R24 2.66190 -0.00237 0.00000 -0.00393 -0.00393 2.65797 R25 2.81097 -0.00194 0.00000 -0.00524 -0.00523 2.80574 R26 2.30803 -0.00199 0.00000 -0.00328 -0.00328 2.30475 R27 2.82106 -0.00214 0.00000 -0.01540 -0.01533 2.80574 R28 2.30781 -0.00193 0.00000 -0.00276 -0.00276 2.30505 R29 2.68585 -0.00416 0.00000 -0.03139 -0.03157 2.65428 R30 2.06688 -0.00089 0.00000 -0.00587 -0.00588 2.06100 R31 2.06890 -0.00025 0.00000 -0.00704 -0.00694 2.06195 A1 2.09951 -0.00116 0.00000 0.00556 0.00495 2.10446 A2 2.08125 0.00156 0.00000 0.01325 0.01268 2.09393 A3 1.64176 -0.00046 0.00000 -0.02338 -0.02317 1.61859 A4 1.47304 -0.00095 0.00000 -0.02222 -0.02195 1.45109 A5 2.02005 -0.00043 0.00000 0.00402 0.00356 2.02361 A6 1.42101 0.00047 0.00000 -0.00585 -0.00570 1.41531 A7 1.74170 -0.00003 0.00000 -0.01856 -0.01849 1.72320 A8 2.20292 0.00003 0.00000 -0.02268 -0.02291 2.18001 A9 2.09822 -0.00057 0.00000 0.00081 0.00084 2.09906 A10 2.09570 0.00096 0.00000 -0.00202 -0.00227 2.09342 A11 1.61436 -0.00035 0.00000 0.00835 0.00840 1.62276 A12 1.43598 -0.00033 0.00000 0.00823 0.00825 1.44422 A13 2.02105 -0.00032 0.00000 -0.00517 -0.00511 2.01594 A14 1.45153 0.00010 0.00000 -0.00962 -0.00963 1.44189 A15 1.71183 -0.00005 0.00000 0.01380 0.01376 1.72559 A16 2.17558 -0.00021 0.00000 0.01792 0.01793 2.19351 A17 2.06707 -0.00157 0.00000 -0.00359 -0.00355 2.06352 A18 2.09641 0.00152 0.00000 0.00894 0.00890 2.10531 A19 2.10692 0.00000 0.00000 -0.00635 -0.00637 2.10055 A20 2.06173 -0.00070 0.00000 0.00063 0.00080 2.06253 A21 2.09941 0.00072 0.00000 0.00686 0.00675 2.10615 A22 2.10469 0.00000 0.00000 -0.00499 -0.00514 2.09955 A23 1.92797 -0.00019 0.00000 -0.00778 -0.00782 1.92015 A24 1.86827 0.00032 0.00000 0.00563 0.00564 1.87391 A25 1.98351 -0.00043 0.00000 -0.00062 -0.00047 1.98304 A26 1.85899 -0.00013 0.00000 -0.00307 -0.00295 1.85604 A27 1.91331 0.00000 0.00000 0.00542 0.00526 1.91858 A28 1.90707 0.00046 0.00000 0.00027 0.00019 1.90727 A29 1.86922 -0.00085 0.00000 0.00755 0.00728 1.87651 A30 1.98209 -0.00026 0.00000 -0.00043 -0.00034 1.98175 A31 1.88419 -0.00003 0.00000 -0.00319 -0.00328 1.88092 A32 1.90844 0.00004 0.00000 0.00494 0.00479 1.91323 A33 1.90182 0.00070 0.00000 0.00685 0.00684 1.90866 A34 1.93603 -0.00059 0.00000 -0.01434 -0.01434 1.92169 A35 1.84552 0.00019 0.00000 0.00705 0.00719 1.85271 A36 1.89726 -0.00090 0.00000 -0.00174 -0.00212 1.89514 A37 1.88671 -0.00087 0.00000 -0.00782 -0.00795 1.87876 A38 1.55046 -0.00014 0.00000 -0.01456 -0.01467 1.53578 A39 1.59350 0.00105 0.00000 0.00805 0.00801 1.60151 A40 1.57343 -0.00066 0.00000 0.00538 0.00549 1.57893 A41 1.90416 0.00051 0.00000 0.00184 0.00179 1.90595 A42 2.02158 -0.00025 0.00000 0.00137 0.00142 2.02300 A43 2.35738 -0.00026 0.00000 -0.00323 -0.00325 2.35414 A44 1.55094 0.00006 0.00000 -0.00301 -0.00306 1.54788 A45 1.59540 0.00100 0.00000 0.00764 0.00763 1.60303 A46 1.57720 -0.00090 0.00000 -0.01050 -0.01048 1.56672 A47 1.90506 0.00035 0.00000 0.00051 0.00060 1.90566 A48 2.03009 -0.00053 0.00000 -0.00468 -0.00469 2.02540 A49 2.34788 0.00018 0.00000 0.00429 0.00418 2.35206 A50 1.75436 -0.00021 0.00000 -0.00495 -0.00505 1.74932 A51 1.87196 0.00085 0.00000 0.01636 0.01629 1.88825 A52 1.58250 -0.00034 0.00000 -0.00933 -0.00944 1.57306 A53 2.30183 0.00088 0.00000 0.02309 0.02310 2.32493 A54 1.29018 -0.00019 0.00000 -0.00555 -0.00559 1.28459 A55 1.86711 -0.00015 0.00000 -0.00087 -0.00080 1.86632 A56 2.11903 -0.00082 0.00000 -0.00850 -0.00838 2.11065 A57 2.19087 0.00063 0.00000 0.00368 0.00345 2.19432 A58 1.75893 -0.00034 0.00000 -0.00775 -0.00779 1.75114 A59 1.87435 0.00108 0.00000 -0.00709 -0.00715 1.86720 A60 1.58420 -0.00049 0.00000 -0.00625 -0.00632 1.57788 A61 2.31967 0.00101 0.00000 -0.01447 -0.01441 2.30526 A62 1.32731 -0.00022 0.00000 -0.02788 -0.02770 1.29961 A63 1.86161 0.00016 0.00000 0.00617 0.00607 1.86769 A64 2.09118 -0.00040 0.00000 0.00907 0.00825 2.09943 A65 2.18667 -0.00004 0.00000 0.01486 0.01415 2.20082 D1 -2.97872 0.00034 0.00000 0.03938 0.03942 -2.93929 D2 -0.03503 0.00046 0.00000 0.05291 0.05298 0.01795 D3 0.60564 0.00051 0.00000 -0.01966 -0.01987 0.58577 D4 -2.73386 0.00063 0.00000 -0.00613 -0.00631 -2.74017 D5 -1.20260 0.00049 0.00000 0.01308 0.01310 -1.18949 D6 1.74109 0.00062 0.00000 0.02661 0.02666 1.76775 D7 -1.64096 0.00058 0.00000 0.01727 0.01747 -1.62349 D8 1.30272 0.00070 0.00000 0.03080 0.03103 1.33375 D9 -2.75018 -0.00030 0.00000 0.02283 0.02310 -2.72709 D10 1.51582 -0.00023 0.00000 0.02735 0.02751 1.54333 D11 -0.59133 -0.00076 0.00000 0.02349 0.02364 -0.56769 D12 0.81462 0.00007 0.00000 -0.03384 -0.03376 0.78086 D13 -1.20256 0.00014 0.00000 -0.02933 -0.02934 -1.23190 D14 2.97347 -0.00039 0.00000 -0.03318 -0.03321 2.94026 D15 -0.99931 -0.00043 0.00000 -0.01222 -0.01209 -1.01140 D16 -3.01649 -0.00036 0.00000 -0.00770 -0.00767 -3.02416 D17 1.15954 -0.00089 0.00000 -0.01156 -0.01154 1.14800 D18 -0.90449 -0.00024 0.00000 -0.01552 -0.01529 -0.91978 D19 -2.92167 -0.00017 0.00000 -0.01101 -0.01088 -2.93255 D20 1.25437 -0.00070 0.00000 -0.01486 -0.01475 1.23962 D21 2.96984 0.00172 0.00000 0.00651 0.00659 2.97644 D22 1.02488 0.00133 0.00000 0.00525 0.00540 1.03028 D23 0.86466 0.00022 0.00000 0.00195 0.00186 0.86652 D24 -1.08031 -0.00017 0.00000 0.00069 0.00067 -1.07964 D25 2.96839 -0.00069 0.00000 0.01055 0.01057 2.97896 D26 -0.00333 -0.00033 0.00000 0.01781 0.01786 0.01453 D27 -0.57775 -0.00054 0.00000 -0.00871 -0.00869 -0.58644 D28 2.73372 -0.00018 0.00000 -0.00145 -0.00141 2.73231 D29 1.18200 -0.00066 0.00000 0.01205 0.01201 1.19401 D30 -1.78972 -0.00030 0.00000 0.01932 0.01930 -1.77042 D31 1.61732 -0.00075 0.00000 0.01704 0.01707 1.63439 D32 -1.35440 -0.00040 0.00000 0.02430 0.02435 -1.33005 D33 0.54027 0.00080 0.00000 0.01371 0.01368 0.55395 D34 -1.57047 0.00010 0.00000 0.00757 0.00755 -1.56292 D35 2.71286 -0.00012 0.00000 -0.00159 -0.00166 2.71120 D36 -2.98869 0.00087 0.00000 -0.00343 -0.00341 -2.99210 D37 1.18375 0.00017 0.00000 -0.00956 -0.00954 1.17421 D38 -0.81611 -0.00005 0.00000 -0.01872 -0.01874 -0.83485 D39 -1.16396 0.00103 0.00000 -0.00399 -0.00401 -1.16797 D40 3.00848 0.00033 0.00000 -0.01013 -0.01014 2.99834 D41 1.00863 0.00011 0.00000 -0.01929 -0.01934 0.98928 D42 -1.24357 0.00063 0.00000 -0.00962 -0.00973 -1.25330 D43 2.92887 -0.00007 0.00000 -0.01575 -0.01586 2.91301 D44 0.92901 -0.00030 0.00000 -0.02492 -0.02507 0.90394 D45 -2.98322 -0.00097 0.00000 -0.00343 -0.00333 -2.98655 D46 -1.03487 -0.00095 0.00000 -0.00112 -0.00102 -1.03589 D47 -0.87396 -0.00006 0.00000 -0.00203 -0.00196 -0.87592 D48 1.07440 -0.00004 0.00000 0.00029 0.00034 1.07474 D49 -0.01008 0.00018 0.00000 0.01411 0.01409 0.00400 D50 -2.95315 -0.00003 0.00000 -0.00086 -0.00081 -2.95396 D51 2.96057 -0.00003 0.00000 0.00835 0.00837 2.96894 D52 0.01751 -0.00024 0.00000 -0.00663 -0.00653 0.01097 D53 0.73045 -0.00013 0.00000 0.03167 0.03175 0.76220 D54 2.75344 0.00009 0.00000 0.03265 0.03281 2.78625 D55 -1.46841 0.00056 0.00000 0.03410 0.03414 -1.43427 D56 0.03068 -0.00018 0.00000 -0.02186 -0.02174 0.00894 D57 2.13150 0.00011 0.00000 -0.02136 -0.02129 2.11021 D58 -2.12693 0.00042 0.00000 -0.01692 -0.01676 -2.14369 D59 2.19748 -0.00074 0.00000 -0.02833 -0.02829 2.16919 D60 -1.98488 -0.00045 0.00000 -0.02784 -0.02784 -2.01273 D61 0.03987 -0.00014 0.00000 -0.02339 -0.02331 0.01657 D62 -2.05452 -0.00063 0.00000 -0.02880 -0.02875 -2.08327 D63 0.04629 -0.00034 0.00000 -0.02830 -0.02829 0.01800 D64 2.07105 -0.00004 0.00000 -0.02386 -0.02376 2.04729 D65 1.83319 0.00036 0.00000 -0.01450 -0.01465 1.81854 D66 -0.07152 0.00002 0.00000 -0.01485 -0.01508 -0.08661 D67 -2.41994 -0.00016 0.00000 -0.01897 -0.01907 -2.43901 D68 -0.77209 0.00053 0.00000 0.03907 0.03896 -0.73313 D69 1.42716 -0.00019 0.00000 0.03190 0.03183 1.45899 D70 -2.79673 0.00045 0.00000 0.03668 0.03660 -2.76013 D71 -1.81458 -0.00078 0.00000 -0.03030 -0.03022 -1.84480 D72 0.08925 -0.00028 0.00000 -0.02882 -0.02886 0.06039 D73 2.44698 -0.00054 0.00000 -0.03166 -0.03160 2.41539 D74 1.60256 0.00126 0.00000 0.01616 0.01601 1.61856 D75 0.01478 0.00020 0.00000 0.01271 0.01265 0.02743 D76 -3.11675 0.00046 0.00000 0.01505 0.01495 -3.10180 D77 -1.60363 -0.00137 0.00000 -0.01420 -0.01415 -1.61777 D78 -0.01368 -0.00029 0.00000 -0.00716 -0.00713 -0.02081 D79 3.11143 -0.00041 0.00000 -0.00110 -0.00109 3.11035 D80 0.38478 0.00053 0.00000 0.01462 0.01463 0.39940 D81 0.78123 0.00050 0.00000 0.01984 0.01993 0.80116 D82 -1.56732 -0.00027 0.00000 -0.00100 -0.00090 -1.56822 D83 2.02906 0.00022 0.00000 0.00892 0.00896 2.03803 D84 1.94191 0.00076 0.00000 0.00202 0.00190 1.94381 D85 2.33836 0.00073 0.00000 0.00725 0.00721 2.34557 D86 -0.01019 -0.00004 0.00000 -0.01360 -0.01362 -0.02381 D87 -2.69699 0.00045 0.00000 -0.00368 -0.00376 -2.70075 D88 -1.21251 0.00043 0.00000 -0.00091 -0.00097 -1.21348 D89 -0.81606 0.00040 0.00000 0.00431 0.00434 -0.81172 D90 3.11857 -0.00037 0.00000 -0.01654 -0.01649 3.10208 D91 0.43177 0.00012 0.00000 -0.00661 -0.00663 0.42514 D92 -0.38918 -0.00041 0.00000 0.00703 0.00710 -0.38208 D93 -0.80145 -0.00025 0.00000 0.01476 0.01469 -0.78676 D94 1.56558 0.00069 0.00000 -0.00181 -0.00188 1.56370 D95 -2.09864 0.00024 0.00000 0.05218 0.05216 -2.04648 D96 -1.94750 -0.00083 0.00000 0.00756 0.00767 -1.93983 D97 -2.35977 -0.00067 0.00000 0.01528 0.01526 -2.34451 D98 0.00726 0.00027 0.00000 -0.00129 -0.00131 0.00595 D99 2.62623 -0.00018 0.00000 0.05270 0.05273 2.67896 D100 1.21482 -0.00067 0.00000 0.00006 0.00015 1.21497 D101 0.80254 -0.00051 0.00000 0.00779 0.00774 0.81029 D102 -3.11361 0.00043 0.00000 -0.00878 -0.00883 -3.12244 D103 -0.49464 -0.00002 0.00000 0.04521 0.04521 -0.44943 D104 0.00556 -0.00006 0.00000 -0.00110 -0.00113 0.00443 D105 0.00449 -0.00014 0.00000 -0.00352 -0.00353 0.00096 D106 -1.86817 -0.00019 0.00000 0.00794 0.00804 -1.86013 D107 1.83268 0.00043 0.00000 -0.04739 -0.04756 1.78512 D108 0.01022 0.00012 0.00000 0.00069 0.00069 0.01091 D109 0.00915 0.00004 0.00000 -0.00173 -0.00171 0.00745 D110 -1.86351 -0.00001 0.00000 0.00974 0.00986 -1.85365 D111 1.83734 0.00061 0.00000 -0.04559 -0.04574 1.79160 D112 1.87548 -0.00001 0.00000 -0.00025 -0.00037 1.87511 D113 1.87441 -0.00009 0.00000 -0.00267 -0.00277 1.87165 D114 0.00175 -0.00014 0.00000 0.00880 0.00880 0.01055 D115 -2.58058 0.00048 0.00000 -0.04653 -0.04680 -2.62738 D116 -1.74485 -0.00102 0.00000 -0.01484 -0.01487 -1.75972 D117 -1.74591 -0.00110 0.00000 -0.01726 -0.01727 -1.76318 D118 2.66461 -0.00114 0.00000 -0.00579 -0.00570 2.65891 D119 0.08228 -0.00052 0.00000 -0.06112 -0.06131 0.02097 Item Value Threshold Converged? Maximum Force 0.004919 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.058886 0.001800 NO RMS Displacement 0.013603 0.001200 NO Predicted change in Energy=-4.966907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406313 1.361981 0.138111 2 6 0 1.389250 -1.356728 0.133192 3 6 0 2.327045 -0.698363 -0.670644 4 6 0 2.333552 0.698624 -0.669513 5 1 0 1.244738 2.446241 0.031308 6 1 0 1.249361 -2.447065 0.044852 7 1 0 2.924399 -1.256841 -1.407632 8 1 0 2.928201 1.251696 -1.412437 9 6 0 0.991278 0.765352 1.441312 10 1 0 -0.018373 1.158622 1.740350 11 1 0 1.717389 1.127819 2.223810 12 6 0 0.974834 -0.758781 1.437562 13 1 0 1.678285 -1.141989 2.230614 14 1 0 -0.046965 -1.134924 1.717607 15 8 0 -2.064786 -0.006441 0.292006 16 6 0 -1.409635 -1.139728 -0.224953 17 6 0 -1.418955 1.131651 -0.223741 18 6 0 -0.275534 -0.701792 -1.077279 19 8 0 -1.879171 -2.218921 0.094976 20 6 0 -0.287176 0.702728 -1.083699 21 8 0 -1.889350 2.208607 0.103007 22 1 0 0.103441 -1.339157 -1.877047 23 1 0 0.062766 1.344818 -1.893542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718768 0.000000 3 C 2.397260 1.399663 0.000000 4 C 1.397167 2.400107 1.397003 0.000000 5 H 1.101423 3.807078 3.398921 2.175048 0.000000 6 H 3.813420 1.102818 2.175154 3.403109 4.893328 7 H 3.398844 2.177337 1.100854 2.172040 4.313308 8 H 2.175432 3.400179 2.171262 1.100651 2.519005 9 C 1.492164 2.524437 2.896048 2.502346 2.208562 10 H 2.153660 3.300204 3.842170 3.398616 2.484801 11 H 2.121730 3.263638 3.476274 2.989178 2.601673 12 C 2.524357 1.493541 2.505326 2.899984 3.510351 13 H 3.274509 2.128106 3.005827 3.496852 4.230876 14 H 3.292622 2.149949 3.395623 3.837591 4.163754 15 O 3.734272 3.711989 4.549025 4.557084 4.127537 16 C 3.784167 2.830037 3.788960 4.193879 4.468841 17 C 2.857644 3.769012 4.192994 3.803622 2.981351 18 C 2.926592 2.160020 2.634157 2.989108 3.667466 19 O 4.859951 3.380446 4.537679 5.181076 5.614855 20 C 2.189826 2.921059 2.994633 2.653259 2.574847 21 O 3.402852 4.843732 5.179479 4.550796 3.143902 22 H 3.613099 2.386351 2.609683 3.253319 4.390173 23 H 2.435781 3.628438 3.285883 2.659376 2.513013 6 7 8 9 10 6 H 0.000000 7 H 2.516365 0.000000 8 H 4.315441 2.508545 0.000000 9 C 3.512311 3.992831 3.483114 0.000000 10 H 4.181249 4.940056 4.316367 1.124046 0.000000 11 H 4.212684 4.508973 3.834540 1.127352 1.802097 12 C 2.205745 3.484823 3.997518 1.524226 2.180499 13 H 2.581619 3.847444 4.534737 2.175529 2.900314 14 H 2.490038 4.314045 4.934039 2.182964 2.293837 15 O 4.123264 5.417031 5.423832 3.355010 2.764575 16 C 2.975262 4.494028 5.093706 3.488574 3.328729 17 C 4.472054 5.096196 4.508345 2.952253 2.412470 18 C 2.574968 3.264472 3.767275 3.178148 3.386193 19 O 3.137241 5.124228 6.117868 4.354076 4.192567 20 C 3.681817 3.776116 3.278427 2.830909 2.873212 21 O 5.615174 6.120746 5.140141 3.488848 2.698873 22 H 2.496856 2.860932 3.861043 4.028488 4.397647 23 H 4.420832 3.897907 2.907035 3.509867 3.639563 11 12 13 14 15 11 H 0.000000 12 C 2.174588 0.000000 13 H 2.270155 1.127219 0.000000 14 H 2.913622 1.124270 1.799920 0.000000 15 O 4.395823 3.334307 4.365575 2.716140 0.000000 16 C 4.573454 2.931684 3.945258 2.372853 1.407412 17 C 3.978338 3.473311 4.559188 3.284594 1.406537 18 C 4.268068 2.809109 3.866955 2.837471 2.357940 19 O 5.354237 3.475614 4.286750 2.676745 2.228977 20 C 3.890835 3.175758 4.272083 3.358867 2.356986 21 O 4.321397 4.334741 5.336780 4.144939 2.230008 22 H 5.050527 3.476032 4.403622 3.603592 3.343969 23 H 4.442685 4.043915 5.079643 4.381959 3.336015 16 17 18 19 20 16 C 0.000000 17 C 2.271399 0.000000 18 C 1.484733 2.323243 0.000000 19 O 1.219622 3.397016 2.499503 0.000000 20 C 2.322069 1.484732 1.404583 3.529839 0.000000 21 O 3.398386 1.219782 3.530992 4.427547 2.498581 22 H 2.249130 3.340060 1.090634 2.931486 2.225146 23 H 3.335434 2.242582 2.229203 4.519465 1.091139 21 22 23 21 O 0.000000 22 H 4.525313 0.000000 23 H 2.922858 2.684334 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 1.396673 1.357616 0.136621 2 6 0 1.368543 -1.361006 0.137705 3 6 0 2.313096 -0.708281 -0.662812 4 6 0 2.325297 0.688667 -0.664778 5 1 0 1.240069 2.442280 0.026566 6 1 0 1.224659 -2.450962 0.051096 7 1 0 2.911909 -1.270850 -1.395492 8 1 0 2.925970 1.237634 -1.405897 9 6 0 0.972581 0.765628 1.439022 10 1 0 -0.036966 1.163678 1.732026 11 1 0 1.696174 1.126907 2.224397 12 6 0 0.949938 -0.758429 1.438603 13 1 0 1.647774 -1.142703 2.236088 14 1 0 -0.074799 -1.129778 1.714277 15 8 0 -2.080718 0.003679 0.275882 16 6 0 -1.427573 -1.133430 -0.235189 17 6 0 -1.427632 1.137965 -0.239114 18 6 0 -0.287372 -0.702041 -1.082702 19 8 0 -1.903132 -2.209978 0.084759 20 6 0 -0.293251 0.702497 -1.092328 21 8 0 -1.895286 2.217562 0.082818 22 1 0 0.093064 -1.342749 -1.879097 23 1 0 0.063425 1.341325 -1.901812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245022 0.8760060 0.6724567 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4225503069 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499985288249E-01 A.U. after 19 cycles Convg = 0.3959D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002314592 -0.004327169 -0.000895337 2 6 0.006375150 0.004410598 0.001251178 3 6 -0.004421233 -0.003325096 0.003834245 4 6 -0.004939727 0.002626168 0.002136218 5 1 0.000264890 0.000136307 0.000070378 6 1 -0.000746595 0.000757401 -0.000779012 7 1 -0.000342930 0.000396282 0.001021181 8 1 0.000001127 -0.000267953 0.001077688 9 6 0.001503855 -0.000651356 -0.001645977 10 1 0.000184323 -0.000049038 0.000243729 11 1 -0.000506090 -0.000507592 -0.000739663 12 6 0.001455582 0.000335462 -0.002238428 13 1 -0.000201243 0.000667098 -0.001207682 14 1 0.000285549 0.000429196 0.000997164 15 8 -0.001759434 -0.000433726 0.001363078 16 6 -0.001898754 -0.003292205 0.000516070 17 6 -0.000644703 0.003547875 0.000190004 18 6 0.001887237 -0.002938838 -0.003148034 19 8 -0.000507529 -0.002853357 0.000809901 20 6 0.002185721 0.003500034 -0.001583473 21 8 -0.000709475 0.002529077 0.000929228 22 1 -0.000918178 -0.001511617 -0.001920160 23 1 0.001137865 0.000822448 -0.000282296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006375150 RMS 0.002047655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007031109 RMS 0.001050316 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04622 0.00124 0.01345 0.01739 0.01759 Eigenvalues --- 0.01917 0.01975 0.02130 0.02139 0.02349 Eigenvalues --- 0.02402 0.02579 0.02755 0.02998 0.03131 Eigenvalues --- 0.03239 0.03564 0.03751 0.04361 0.04499 Eigenvalues --- 0.05075 0.05669 0.05937 0.06438 0.06814 Eigenvalues --- 0.08008 0.08355 0.08886 0.08965 0.10917 Eigenvalues --- 0.11460 0.12172 0.12805 0.14217 0.15553 Eigenvalues --- 0.15751 0.16395 0.17234 0.17916 0.17921 Eigenvalues --- 0.23765 0.24040 0.25363 0.26164 0.27591 Eigenvalues --- 0.27761 0.28852 0.29087 0.29435 0.29879 Eigenvalues --- 0.30879 0.31172 0.31236 0.32786 0.33928 Eigenvalues --- 0.33979 0.34618 0.38673 0.41103 0.42291 Eigenvalues --- 0.48237 0.94877 0.94985 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R5 R15 1 0.42628 0.34032 0.24050 0.19517 0.18520 D115 D99 D118 D95 D103 1 -0.16820 0.15529 0.15461 0.15308 0.14050 RFO step: Lambda0=1.136362116D-04 Lambda=-9.10102411D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01275564 RMS(Int)= 0.00018126 Iteration 2 RMS(Cart)= 0.00017051 RMS(Int)= 0.00010527 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64026 -0.00602 0.00000 -0.00918 -0.00910 2.63117 R2 2.08139 0.00049 0.00000 0.00064 0.00066 2.08204 R3 2.81978 -0.00253 0.00000 -0.01073 -0.01088 2.80890 R4 4.13817 -0.00049 0.00000 0.02247 0.02244 4.16061 R5 4.60296 0.00032 0.00000 -0.01376 -0.01383 4.58913 R6 2.64498 -0.00703 0.00000 -0.00983 -0.00978 2.63520 R7 2.08402 0.00006 0.00000 -0.00066 -0.00066 2.08337 R8 2.82238 -0.00270 0.00000 -0.00723 -0.00720 2.81519 R9 4.08185 0.00048 0.00000 -0.08165 -0.08180 4.00004 R10 4.50955 0.00182 0.00000 -0.01050 -0.01044 4.49911 R11 2.63995 0.00060 0.00000 -0.00601 -0.00587 2.63408 R12 2.08031 -0.00107 0.00000 -0.00336 -0.00336 2.07696 R13 2.07993 -0.00086 0.00000 -0.00230 -0.00230 2.07763 R14 4.86576 -0.00053 0.00000 0.03003 0.03001 4.89576 R15 4.86598 -0.00058 0.00000 -0.09200 -0.09215 4.77383 R16 2.12414 0.00042 0.00000 0.00023 0.00023 2.12437 R17 2.13039 -0.00100 0.00000 -0.00353 -0.00353 2.12686 R18 2.88037 -0.00140 0.00000 -0.00675 -0.00683 2.87354 R19 4.55891 0.00012 0.00000 0.02245 0.02249 4.58140 R20 2.13014 -0.00120 0.00000 -0.00476 -0.00476 2.12538 R21 2.12456 0.00067 0.00000 -0.00076 -0.00076 2.12381 R22 4.48404 0.00060 0.00000 0.00568 0.00588 4.48993 R23 2.65962 0.00341 0.00000 0.00717 0.00716 2.66678 R24 2.65797 0.00405 0.00000 0.01345 0.01353 2.67150 R25 2.80574 0.00358 0.00000 0.01729 0.01726 2.82300 R26 2.30475 0.00293 0.00000 0.00373 0.00373 2.30848 R27 2.80574 0.00308 0.00000 0.00842 0.00849 2.81422 R28 2.30505 0.00276 0.00000 0.00364 0.00364 2.30870 R29 2.65428 0.00413 0.00000 0.02974 0.02963 2.68390 R30 2.06100 0.00078 0.00000 0.00699 0.00706 2.06806 R31 2.06195 0.00050 0.00000 0.00336 0.00342 2.06537 A1 2.10446 0.00032 0.00000 0.00213 0.00216 2.10662 A2 2.09393 -0.00097 0.00000 -0.00308 -0.00314 2.09078 A3 1.61859 -0.00003 0.00000 -0.00661 -0.00657 1.61202 A4 1.45109 0.00019 0.00000 -0.00829 -0.00819 1.44290 A5 2.02361 0.00047 0.00000 0.00195 0.00197 2.02558 A6 1.41531 -0.00034 0.00000 0.00553 0.00553 1.42084 A7 1.72320 0.00070 0.00000 -0.00126 -0.00131 1.72190 A8 2.18001 0.00081 0.00000 0.00166 0.00154 2.18155 A9 2.09906 0.00026 0.00000 -0.00253 -0.00263 2.09643 A10 2.09342 -0.00082 0.00000 -0.01096 -0.01142 2.08201 A11 1.62276 0.00008 0.00000 0.01846 0.01864 1.64140 A12 1.44422 0.00048 0.00000 0.02051 0.02062 1.46484 A13 2.01594 0.00054 0.00000 0.00107 0.00108 2.01702 A14 1.44189 -0.00084 0.00000 -0.01602 -0.01592 1.42598 A15 1.72559 0.00056 0.00000 0.02165 0.02176 1.74734 A16 2.19351 0.00054 0.00000 0.02434 0.02418 2.21769 A17 2.06352 0.00076 0.00000 -0.00181 -0.00176 2.06176 A18 2.10531 -0.00048 0.00000 -0.00213 -0.00217 2.10314 A19 2.10055 -0.00020 0.00000 0.00387 0.00385 2.10440 A20 2.06253 0.00065 0.00000 0.00165 0.00158 2.06411 A21 2.10615 -0.00042 0.00000 -0.00120 -0.00140 2.10475 A22 2.09955 -0.00010 0.00000 0.00480 0.00461 2.10416 A23 1.92015 0.00004 0.00000 -0.00572 -0.00572 1.91443 A24 1.87391 -0.00004 0.00000 0.00354 0.00353 1.87744 A25 1.98304 0.00008 0.00000 -0.00107 -0.00111 1.98193 A26 1.85604 -0.00006 0.00000 -0.00249 -0.00247 1.85357 A27 1.91858 0.00044 0.00000 0.00933 0.00935 1.92792 A28 1.90727 -0.00049 0.00000 -0.00390 -0.00386 1.90340 A29 1.87651 0.00040 0.00000 -0.00111 -0.00124 1.87527 A30 1.98175 0.00038 0.00000 0.00060 0.00075 1.98250 A31 1.88092 -0.00032 0.00000 -0.00895 -0.00902 1.87190 A32 1.91323 0.00018 0.00000 0.01129 0.01133 1.92456 A33 1.90866 -0.00047 0.00000 0.00079 0.00074 1.90941 A34 1.92169 0.00015 0.00000 -0.01070 -0.01093 1.91077 A35 1.85271 0.00005 0.00000 0.00751 0.00768 1.86038 A36 1.89514 0.00049 0.00000 -0.01254 -0.01286 1.88228 A37 1.87876 0.00124 0.00000 0.01046 0.01042 1.88918 A38 1.53578 -0.00029 0.00000 -0.01220 -0.01218 1.52360 A39 1.60151 -0.00090 0.00000 -0.00317 -0.00322 1.59829 A40 1.57893 0.00065 0.00000 0.00812 0.00815 1.58707 A41 1.90595 -0.00101 0.00000 -0.00464 -0.00467 1.90129 A42 2.02300 0.00097 0.00000 0.00788 0.00796 2.03096 A43 2.35414 0.00005 0.00000 -0.00317 -0.00324 2.35090 A44 1.54788 -0.00018 0.00000 0.00047 0.00042 1.54831 A45 1.60303 -0.00076 0.00000 -0.00484 -0.00485 1.59818 A46 1.56672 0.00047 0.00000 -0.00239 -0.00234 1.56438 A47 1.90566 -0.00093 0.00000 -0.00446 -0.00445 1.90121 A48 2.02540 0.00066 0.00000 0.00093 0.00091 2.02631 A49 2.35206 0.00027 0.00000 0.00362 0.00360 2.35566 A50 1.74932 -0.00025 0.00000 0.00053 0.00043 1.74975 A51 1.88825 -0.00107 0.00000 -0.00046 -0.00055 1.88770 A52 1.57306 -0.00016 0.00000 -0.00206 -0.00223 1.57082 A53 2.32493 -0.00095 0.00000 0.00898 0.00910 2.33402 A54 1.28459 0.00020 0.00000 0.02022 0.02026 1.30486 A55 1.86632 0.00039 0.00000 -0.00245 -0.00235 1.86397 A56 2.11065 -0.00054 0.00000 -0.01437 -0.01456 2.09608 A57 2.19432 0.00045 0.00000 -0.00091 -0.00150 2.19282 A58 1.75114 -0.00031 0.00000 0.00027 0.00028 1.75142 A59 1.86720 -0.00057 0.00000 -0.00657 -0.00662 1.86058 A60 1.57788 -0.00023 0.00000 0.00199 0.00202 1.57991 A61 2.30526 -0.00039 0.00000 -0.00964 -0.00967 2.29560 A62 1.29961 0.00007 0.00000 -0.01425 -0.01424 1.28538 A63 1.86769 0.00032 0.00000 0.00089 0.00082 1.86851 A64 2.09943 0.00000 0.00000 0.01026 0.01016 2.10959 A65 2.20082 -0.00006 0.00000 0.00287 0.00262 2.20344 D1 -2.93929 -0.00065 0.00000 0.00262 0.00260 -2.93669 D2 0.01795 0.00014 0.00000 0.03516 0.03514 0.05309 D3 0.58577 -0.00022 0.00000 -0.00079 -0.00080 0.58497 D4 -2.74017 0.00057 0.00000 0.03174 0.03174 -2.70844 D5 -1.18949 -0.00085 0.00000 0.00516 0.00515 -1.18434 D6 1.76775 -0.00006 0.00000 0.03769 0.03769 1.80544 D7 -1.62349 -0.00102 0.00000 0.00331 0.00333 -1.62016 D8 1.33375 -0.00024 0.00000 0.03585 0.03587 1.36962 D9 -2.72709 -0.00029 0.00000 -0.00486 -0.00486 -2.73195 D10 1.54333 -0.00021 0.00000 -0.00089 -0.00091 1.54242 D11 -0.56769 0.00038 0.00000 0.00222 0.00219 -0.56550 D12 0.78086 0.00014 0.00000 -0.00822 -0.00822 0.77264 D13 -1.23190 0.00021 0.00000 -0.00426 -0.00427 -1.23617 D14 2.94026 0.00080 0.00000 -0.00115 -0.00117 2.93910 D15 -1.01140 -0.00013 0.00000 -0.01415 -0.01413 -1.02553 D16 -3.02416 -0.00006 0.00000 -0.01019 -0.01018 -3.03434 D17 1.14800 0.00054 0.00000 -0.00708 -0.00708 1.14093 D18 -0.91978 -0.00023 0.00000 -0.01815 -0.01813 -0.93791 D19 -2.93255 -0.00016 0.00000 -0.01419 -0.01418 -2.94672 D20 1.23962 0.00044 0.00000 -0.01108 -0.01108 1.22854 D21 2.97644 -0.00061 0.00000 -0.00295 -0.00306 2.97337 D22 1.03028 -0.00066 0.00000 -0.00195 -0.00199 1.02829 D23 0.86652 0.00028 0.00000 0.00176 0.00168 0.86820 D24 -1.07964 0.00023 0.00000 0.00275 0.00275 -1.07688 D25 2.97896 0.00004 0.00000 0.00511 0.00509 2.98405 D26 0.01453 -0.00046 0.00000 0.00519 0.00519 0.01972 D27 -0.58644 0.00010 0.00000 -0.02811 -0.02796 -0.61440 D28 2.73231 -0.00040 0.00000 -0.02803 -0.02786 2.70445 D29 1.19401 0.00066 0.00000 0.00631 0.00635 1.20036 D30 -1.77042 0.00016 0.00000 0.00639 0.00644 -1.76398 D31 1.63439 0.00081 0.00000 0.01058 0.01040 1.64479 D32 -1.33005 0.00031 0.00000 0.01066 0.01050 -1.31955 D33 0.55395 -0.00027 0.00000 0.02793 0.02781 0.58176 D34 -1.56292 0.00031 0.00000 0.03286 0.03271 -1.53021 D35 2.71120 0.00033 0.00000 0.02297 0.02269 2.73389 D36 -2.99210 -0.00026 0.00000 -0.00445 -0.00448 -2.99659 D37 1.17421 0.00032 0.00000 0.00048 0.00042 1.17463 D38 -0.83485 0.00034 0.00000 -0.00941 -0.00961 -0.84446 D39 -1.16797 -0.00050 0.00000 -0.00429 -0.00433 -1.17230 D40 2.99834 0.00008 0.00000 0.00064 0.00058 2.99892 D41 0.98928 0.00010 0.00000 -0.00925 -0.00945 0.97983 D42 -1.25330 -0.00065 0.00000 -0.01082 -0.01092 -1.26423 D43 2.91301 -0.00007 0.00000 -0.00589 -0.00601 2.90699 D44 0.90394 -0.00005 0.00000 -0.01578 -0.01604 0.88790 D45 -2.98655 0.00050 0.00000 0.00337 0.00314 -2.98341 D46 -1.03589 0.00047 0.00000 0.00074 0.00056 -1.03533 D47 -0.87592 -0.00024 0.00000 -0.00059 -0.00056 -0.87648 D48 1.07474 -0.00027 0.00000 -0.00321 -0.00314 1.07160 D49 0.00400 0.00008 0.00000 0.01494 0.01504 0.01904 D50 -2.95396 -0.00067 0.00000 -0.01682 -0.01683 -2.97079 D51 2.96894 0.00055 0.00000 0.01423 0.01431 2.98325 D52 0.01097 -0.00020 0.00000 -0.01753 -0.01756 -0.00658 D53 0.76220 -0.00017 0.00000 0.01931 0.01931 0.78151 D54 2.78625 -0.00023 0.00000 0.01923 0.01925 2.80550 D55 -1.43427 -0.00061 0.00000 0.01811 0.01817 -1.41610 D56 0.00894 0.00005 0.00000 -0.01464 -0.01467 -0.00573 D57 2.11021 -0.00044 0.00000 -0.02510 -0.02514 2.08506 D58 -2.14369 -0.00057 0.00000 -0.02169 -0.02170 -2.16538 D59 2.16919 0.00050 0.00000 -0.01575 -0.01580 2.15339 D60 -2.01273 0.00001 0.00000 -0.02622 -0.02628 -2.03901 D61 0.01657 -0.00012 0.00000 -0.02281 -0.02283 -0.00626 D62 -2.08327 0.00039 0.00000 -0.01569 -0.01571 -2.09898 D63 0.01800 -0.00010 0.00000 -0.02616 -0.02619 -0.00819 D64 2.04729 -0.00023 0.00000 -0.02275 -0.02274 2.02456 D65 1.81854 -0.00063 0.00000 -0.02033 -0.02032 1.79822 D66 -0.08661 0.00030 0.00000 -0.01595 -0.01595 -0.10256 D67 -2.43901 0.00003 0.00000 -0.01935 -0.01935 -2.45837 D68 -0.73313 0.00005 0.00000 0.03408 0.03396 -0.69917 D69 1.45899 0.00077 0.00000 0.03531 0.03518 1.49417 D70 -2.76013 0.00031 0.00000 0.03491 0.03465 -2.72548 D71 -1.84480 0.00067 0.00000 -0.01676 -0.01659 -1.86138 D72 0.06039 -0.00032 0.00000 -0.02156 -0.02135 0.03904 D73 2.41539 -0.00028 0.00000 -0.02446 -0.02431 2.39108 D74 1.61856 -0.00123 0.00000 -0.00057 -0.00058 1.61799 D75 0.02743 -0.00020 0.00000 0.00690 0.00687 0.03430 D76 -3.10180 -0.00069 0.00000 0.00222 0.00217 -3.09963 D77 -1.61777 0.00095 0.00000 -0.00103 -0.00099 -1.61877 D78 -0.02081 0.00009 0.00000 -0.00593 -0.00592 -0.02673 D79 3.11035 0.00053 0.00000 0.00143 0.00144 3.11179 D80 0.39940 -0.00027 0.00000 0.00791 0.00783 0.40723 D81 0.80116 -0.00011 0.00000 0.01712 0.01722 0.81839 D82 -1.56822 0.00088 0.00000 0.00899 0.00901 -1.55920 D83 2.03803 0.00013 0.00000 0.04271 0.04253 2.08055 D84 1.94381 -0.00091 0.00000 -0.00621 -0.00626 1.93755 D85 2.34557 -0.00075 0.00000 0.00300 0.00314 2.34871 D86 -0.02381 0.00024 0.00000 -0.00513 -0.00507 -0.02889 D87 -2.70075 -0.00051 0.00000 0.02858 0.02844 -2.67231 D88 -1.21348 -0.00028 0.00000 -0.00017 -0.00022 -1.21370 D89 -0.81172 -0.00012 0.00000 0.00904 0.00917 -0.80255 D90 3.10208 0.00087 0.00000 0.00091 0.00096 3.10305 D91 0.42514 0.00012 0.00000 0.03463 0.03448 0.45962 D92 -0.38208 0.00020 0.00000 0.00802 0.00804 -0.37404 D93 -0.78676 -0.00002 0.00000 0.01061 0.01059 -0.77617 D94 1.56370 -0.00045 0.00000 0.00123 0.00118 1.56488 D95 -2.04648 0.00004 0.00000 0.02795 0.02799 -2.01849 D96 -1.93983 0.00068 0.00000 0.00933 0.00938 -1.93045 D97 -2.34451 0.00047 0.00000 0.01191 0.01193 -2.33258 D98 0.00595 0.00004 0.00000 0.00254 0.00252 0.00847 D99 2.67896 0.00052 0.00000 0.02925 0.02933 2.70829 D100 1.21497 0.00013 0.00000 0.00007 0.00008 1.21505 D101 0.81029 -0.00009 0.00000 0.00265 0.00264 0.81292 D102 -3.12244 -0.00052 0.00000 -0.00672 -0.00677 -3.12921 D103 -0.44943 -0.00003 0.00000 0.01999 0.02003 -0.42940 D104 0.00443 -0.00004 0.00000 0.00018 0.00023 0.00465 D105 0.00096 0.00017 0.00000 0.00039 0.00044 0.00140 D106 -1.86013 0.00041 0.00000 0.00221 0.00230 -1.85784 D107 1.78512 -0.00014 0.00000 -0.02902 -0.02894 1.75617 D108 0.01091 -0.00021 0.00000 -0.00017 -0.00013 0.01078 D109 0.00745 0.00000 0.00000 0.00004 0.00008 0.00753 D110 -1.85365 0.00024 0.00000 0.00187 0.00194 -1.85171 D111 1.79160 -0.00031 0.00000 -0.02936 -0.02930 1.76230 D112 1.87511 -0.00060 0.00000 -0.00049 -0.00054 1.87457 D113 1.87165 -0.00040 0.00000 -0.00028 -0.00033 1.87131 D114 0.01055 -0.00016 0.00000 0.00155 0.00153 0.01208 D115 -2.62738 -0.00071 0.00000 -0.02968 -0.02971 -2.65710 D116 -1.75972 -0.00015 0.00000 -0.04092 -0.04094 -1.80066 D117 -1.76318 0.00006 0.00000 -0.04071 -0.04073 -1.80391 D118 2.65891 0.00030 0.00000 -0.03888 -0.03887 2.62003 D119 0.02097 -0.00026 0.00000 -0.07011 -0.07011 -0.04914 Item Value Threshold Converged? Maximum Force 0.007031 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.060140 0.001800 NO RMS Displacement 0.012789 0.001200 NO Predicted change in Energy=-4.280581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411660 1.366644 0.143308 2 6 0 1.364662 -1.343646 0.118057 3 6 0 2.315922 -0.693593 -0.667524 4 6 0 2.330952 0.700211 -0.662555 5 1 0 1.254595 2.452102 0.038380 6 1 0 1.223424 -2.433262 0.027352 7 1 0 2.918036 -1.256564 -1.394501 8 1 0 2.950168 1.255122 -1.381863 9 6 0 0.995747 0.768982 1.439153 10 1 0 -0.009078 1.174736 1.738223 11 1 0 1.722297 1.119811 2.223857 12 6 0 0.973121 -0.751421 1.427740 13 1 0 1.692994 -1.141572 2.198789 14 1 0 -0.047294 -1.113314 1.729185 15 8 0 -2.062660 -0.017396 0.294761 16 6 0 -1.408555 -1.158037 -0.217656 17 6 0 -1.425439 1.130763 -0.228896 18 6 0 -0.267570 -0.718043 -1.075673 19 8 0 -1.871898 -2.240743 0.106926 20 6 0 -0.287659 0.702015 -1.088789 21 8 0 -1.901773 2.206738 0.099678 22 1 0 0.085541 -1.358328 -1.889919 23 1 0 0.083715 1.346202 -1.889814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710815 0.000000 3 C 2.391593 1.394490 0.000000 4 C 1.392353 2.391741 1.393894 0.000000 5 H 1.101770 3.798179 3.394130 2.172321 0.000000 6 H 3.806333 1.102470 2.168606 3.394296 4.885476 7 H 3.393412 2.169882 1.099078 2.170111 4.309802 8 H 2.169238 3.393698 2.170263 1.099436 2.514920 9 C 1.486404 2.518846 2.884454 2.490919 2.205008 10 H 2.144546 3.294593 3.831958 3.385949 2.473459 11 H 2.118043 3.260508 3.464233 2.979581 2.601933 12 C 2.515607 1.489732 2.489295 2.884488 3.503157 13 H 3.255042 2.116148 2.967234 3.462145 4.215929 14 H 3.285383 2.154624 3.391927 3.829536 4.155228 15 O 3.742913 3.679225 4.533785 4.553596 4.143468 16 C 3.802357 2.799622 3.780187 4.199397 4.493443 17 C 2.871116 3.745362 4.185505 3.805773 2.999993 18 C 2.941368 2.116731 2.615647 2.989051 3.688891 19 O 4.878147 3.358605 4.531145 5.187028 5.639366 20 C 2.201700 2.893332 2.983927 2.653074 2.590727 21 O 3.418552 4.824433 5.175855 4.557037 3.166484 22 H 3.649394 2.380826 2.628825 3.284185 4.427685 23 H 2.428465 3.592722 3.261519 2.640746 2.512351 6 7 8 9 10 6 H 0.000000 7 H 2.505593 0.000000 8 H 4.309491 2.511924 0.000000 9 C 3.507048 3.978394 3.466154 0.000000 10 H 4.178970 4.928811 4.300993 1.124168 0.000000 11 H 4.206880 4.491043 3.811456 1.125485 1.799032 12 C 2.202800 3.464521 3.978542 1.520614 2.184306 13 H 2.569845 3.798116 4.488396 2.171040 2.911091 14 H 2.500645 4.309421 4.926752 2.171426 2.288387 15 O 4.087329 5.403376 5.436802 3.358850 2.778842 16 C 2.934883 4.484870 5.116364 3.498440 3.350497 17 C 4.447968 5.091536 4.526670 2.962333 2.424371 18 C 2.526203 3.246496 3.786947 3.183011 3.401094 19 O 3.102324 5.115306 6.139209 4.365393 4.218617 20 C 3.655011 3.769081 3.297779 2.835861 2.879770 21 O 5.594791 6.120261 5.161576 3.500994 2.707795 22 H 2.475114 2.877295 3.910797 4.054212 4.425921 23 H 4.388486 3.879833 2.912535 3.499572 3.633272 11 12 13 14 15 11 H 0.000000 12 C 2.167159 0.000000 13 H 2.261712 1.124701 0.000000 14 H 2.891885 1.123870 1.802757 0.000000 15 O 4.397789 3.322409 4.358215 2.705606 0.000000 16 C 4.577315 2.923191 3.931804 2.375967 1.411200 17 C 3.990534 3.469892 4.558705 3.281653 1.413696 18 C 4.268978 2.794191 3.839960 2.841124 2.364602 19 O 5.356581 3.472285 4.276976 2.689238 2.239407 20 C 3.897192 3.167801 4.257931 3.360680 2.362708 21 O 4.339059 4.333528 5.342265 4.137285 2.238462 22 H 5.073785 3.487548 4.398684 3.629819 3.344501 23 H 4.433790 4.024578 5.049305 4.377617 3.352416 16 17 18 19 20 16 C 0.000000 17 C 2.288890 0.000000 18 C 1.493866 2.340038 0.000000 19 O 1.221594 3.417478 2.508192 0.000000 20 C 2.339887 1.489223 1.420260 3.549559 0.000000 21 O 3.415505 1.221711 3.550551 4.447587 2.506394 22 H 2.251422 3.352257 1.094371 2.932168 2.241896 23 H 3.360684 2.254465 2.246628 4.547260 1.092949 21 22 23 21 O 0.000000 22 H 4.540661 0.000000 23 H 2.939518 2.704530 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 1.421819 1.346333 0.139084 2 6 0 1.327641 -1.362815 0.126192 3 6 0 2.294429 -0.733190 -0.657067 4 6 0 2.333769 0.660149 -0.658504 5 1 0 1.284315 2.433853 0.028224 6 1 0 1.167900 -2.450222 0.039772 7 1 0 2.890625 -1.310023 -1.378028 8 1 0 2.966542 1.200753 -1.376908 9 6 0 0.988386 0.762180 1.435347 10 1 0 -0.010836 1.186810 1.726891 11 1 0 1.716609 1.104014 2.222468 12 6 0 0.939277 -0.757634 1.430888 13 1 0 1.647960 -1.156608 2.207767 14 1 0 -0.088950 -1.100243 1.728293 15 8 0 -2.076922 0.023817 0.277513 16 6 0 -1.440016 -1.130479 -0.225914 17 6 0 -1.416868 1.158189 -0.247907 18 6 0 -0.286802 -0.714530 -1.079565 19 8 0 -1.923980 -2.203386 0.101105 20 6 0 -0.282019 0.705584 -1.099406 21 8 0 -1.876147 2.243855 0.072979 22 1 0 0.059563 -1.364737 -1.888829 23 1 0 0.104965 1.339383 -1.901329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213430 0.8783835 0.6717033 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3536397930 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499969147818E-01 A.U. after 15 cycles Convg = 0.3461D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005206973 0.000239566 -0.002087751 2 6 -0.003592890 -0.001959491 0.002280458 3 6 0.003138283 0.001852814 -0.003603889 4 6 0.003061470 -0.000171578 -0.001651904 5 1 0.000253069 0.000149483 -0.000070939 6 1 -0.000576354 -0.000453573 -0.000217736 7 1 0.000753486 0.000012729 -0.000164834 8 1 0.000041804 -0.000126949 -0.000450478 9 6 -0.000184537 0.001112070 0.001625675 10 1 -0.000414156 -0.000780836 0.000606760 11 1 0.000449611 0.000378636 0.000324396 12 6 -0.001295069 0.000081767 0.001459542 13 1 0.000248449 0.000054975 0.000834818 14 1 0.000301173 -0.000900825 0.000777585 15 8 0.001494468 -0.000153583 -0.001806100 16 6 0.000076898 0.003241524 -0.001428483 17 6 0.001402260 -0.003042639 -0.001151788 18 6 -0.001158822 0.005504175 0.001497937 19 8 0.001267457 0.003415471 -0.000438250 20 6 0.001672556 -0.005051950 0.004554571 21 8 0.001242718 -0.003266754 -0.000528618 22 1 -0.001589813 0.000954375 -0.000646191 23 1 -0.001385088 -0.001089409 0.000285218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005504175 RMS 0.001909318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006374108 RMS 0.001018832 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05052 -0.00078 0.01341 0.01747 0.01759 Eigenvalues --- 0.01918 0.01981 0.02096 0.02172 0.02339 Eigenvalues --- 0.02412 0.02579 0.02752 0.03001 0.03132 Eigenvalues --- 0.03251 0.03570 0.03757 0.04368 0.04506 Eigenvalues --- 0.05070 0.05676 0.05912 0.06448 0.06789 Eigenvalues --- 0.07938 0.08321 0.08813 0.09005 0.10866 Eigenvalues --- 0.11424 0.12085 0.12776 0.14188 0.15613 Eigenvalues --- 0.15799 0.16422 0.17234 0.17889 0.17938 Eigenvalues --- 0.23698 0.23976 0.25659 0.26208 0.27549 Eigenvalues --- 0.27871 0.28840 0.29089 0.29448 0.29857 Eigenvalues --- 0.30970 0.31172 0.31281 0.32806 0.33929 Eigenvalues --- 0.33980 0.34596 0.38715 0.41946 0.42329 Eigenvalues --- 0.48276 0.94877 0.95116 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R5 D118 1 -0.40513 -0.35476 -0.26480 -0.18861 -0.18313 R14 D83 D87 R10 D91 1 -0.18026 0.16181 0.15705 -0.15155 0.14716 RFO step: Lambda0=1.943695252D-04 Lambda=-1.03474089D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.02147066 RMS(Int)= 0.00048354 Iteration 2 RMS(Cart)= 0.00040319 RMS(Int)= 0.00031088 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63117 0.00302 0.00000 0.00893 0.00923 2.64040 R2 2.08204 -0.00019 0.00000 0.00154 0.00155 2.08359 R3 2.80890 0.00199 0.00000 0.00457 0.00435 2.81324 R4 4.16061 -0.00089 0.00000 -0.14706 -0.14761 4.01300 R5 4.58913 -0.00117 0.00000 -0.03322 -0.03314 4.55599 R6 2.63520 0.00520 0.00000 -0.00403 -0.00385 2.63135 R7 2.08337 0.00018 0.00000 -0.00071 -0.00074 2.08263 R8 2.81519 0.00180 0.00000 -0.00495 -0.00510 2.81009 R9 4.00004 -0.00013 0.00000 0.11712 0.11682 4.11686 R10 4.49911 0.00009 0.00000 0.02495 0.02494 4.52405 R11 2.63408 -0.00089 0.00000 -0.00002 0.00049 2.63457 R12 2.07696 0.00052 0.00000 0.00109 0.00109 2.07805 R13 2.07763 0.00025 0.00000 0.00092 0.00092 2.07855 R14 4.89576 -0.00009 0.00000 -0.11968 -0.11983 4.77594 R15 4.77383 0.00032 0.00000 0.14264 0.14242 4.91625 R16 2.12437 -0.00059 0.00000 -0.00010 -0.00010 2.12427 R17 2.12686 0.00063 0.00000 -0.00026 -0.00026 2.12660 R18 2.87354 -0.00002 0.00000 0.00159 0.00148 2.87502 R19 4.58140 -0.00008 0.00000 -0.04185 -0.04161 4.53979 R20 2.12538 0.00071 0.00000 0.00154 0.00154 2.12692 R21 2.12381 -0.00037 0.00000 0.00193 0.00201 2.12582 R22 4.48993 0.00061 0.00000 0.00551 0.00606 4.49598 R23 2.66678 -0.00451 0.00000 0.00892 0.00885 2.67564 R24 2.67150 -0.00407 0.00000 -0.00273 -0.00266 2.66884 R25 2.82300 -0.00326 0.00000 -0.00655 -0.00658 2.81642 R26 2.30848 -0.00362 0.00000 0.00195 0.00195 2.31043 R27 2.81422 -0.00353 0.00000 0.01296 0.01315 2.82738 R28 2.30870 -0.00350 0.00000 0.00145 0.00145 2.31015 R29 2.68390 -0.00637 0.00000 0.01265 0.01225 2.69615 R30 2.06806 -0.00040 0.00000 -0.00251 -0.00241 2.06565 R31 2.06537 -0.00057 0.00000 0.00560 0.00581 2.07119 A1 2.10662 -0.00092 0.00000 -0.00554 -0.00610 2.10052 A2 2.09078 0.00123 0.00000 -0.00873 -0.00961 2.08117 A3 1.61202 -0.00004 0.00000 0.02561 0.02579 1.63781 A4 1.44290 -0.00041 0.00000 0.02413 0.02454 1.46744 A5 2.02558 -0.00041 0.00000 -0.00622 -0.00658 2.01900 A6 1.42084 0.00045 0.00000 0.00086 0.00111 1.42195 A7 1.72190 -0.00016 0.00000 0.02258 0.02266 1.74455 A8 2.18155 -0.00020 0.00000 0.02762 0.02708 2.20862 A9 2.09643 -0.00052 0.00000 0.00413 0.00415 2.10058 A10 2.08201 0.00092 0.00000 0.01156 0.01043 2.09243 A11 1.64140 -0.00038 0.00000 -0.02668 -0.02644 1.61496 A12 1.46484 -0.00050 0.00000 -0.02817 -0.02797 1.43688 A13 2.01702 -0.00030 0.00000 0.00154 0.00176 2.01878 A14 1.42598 0.00021 0.00000 0.02764 0.02776 1.45374 A15 1.74734 -0.00004 0.00000 -0.03364 -0.03348 1.71386 A16 2.21769 -0.00019 0.00000 -0.03575 -0.03608 2.18160 A17 2.06176 -0.00091 0.00000 0.00309 0.00333 2.06508 A18 2.10314 0.00087 0.00000 -0.00387 -0.00402 2.09912 A19 2.10440 -0.00001 0.00000 0.00175 0.00165 2.10605 A20 2.06411 -0.00072 0.00000 -0.00134 -0.00110 2.06302 A21 2.10475 0.00064 0.00000 -0.00446 -0.00473 2.10002 A22 2.10416 0.00001 0.00000 0.00189 0.00155 2.10571 A23 1.91443 0.00022 0.00000 0.00716 0.00711 1.92154 A24 1.87744 0.00007 0.00000 -0.00641 -0.00645 1.87099 A25 1.98193 -0.00029 0.00000 0.00090 0.00110 1.98303 A26 1.85357 0.00004 0.00000 0.00225 0.00244 1.85601 A27 1.92792 -0.00054 0.00000 -0.00578 -0.00598 1.92194 A28 1.90340 0.00055 0.00000 0.00193 0.00185 1.90526 A29 1.87527 -0.00099 0.00000 -0.00699 -0.00751 1.86776 A30 1.98250 -0.00060 0.00000 0.00094 0.00136 1.98386 A31 1.87190 0.00037 0.00000 0.00729 0.00708 1.87898 A32 1.92456 -0.00001 0.00000 -0.01138 -0.01147 1.91309 A33 1.90941 0.00035 0.00000 -0.00126 -0.00140 1.90800 A34 1.91077 0.00002 0.00000 0.01457 0.01420 1.92497 A35 1.86038 -0.00010 0.00000 -0.01119 -0.01082 1.84956 A36 1.88228 -0.00098 0.00000 0.01480 0.01391 1.89620 A37 1.88918 -0.00169 0.00000 0.00450 0.00427 1.89345 A38 1.52360 0.00013 0.00000 0.02068 0.02068 1.54428 A39 1.59829 0.00110 0.00000 -0.00409 -0.00421 1.59408 A40 1.58707 -0.00085 0.00000 -0.00927 -0.00914 1.57794 A41 1.90129 0.00098 0.00000 -0.00115 -0.00121 1.90008 A42 2.03096 -0.00089 0.00000 -0.00399 -0.00384 2.02712 A43 2.35090 -0.00010 0.00000 0.00511 0.00501 2.35591 A44 1.54831 0.00028 0.00000 -0.00193 -0.00207 1.54624 A45 1.59818 0.00110 0.00000 -0.00640 -0.00644 1.59174 A46 1.56438 -0.00086 0.00000 0.01033 0.01041 1.57479 A47 1.90121 0.00117 0.00000 -0.00204 -0.00185 1.89936 A48 2.02631 -0.00107 0.00000 0.00756 0.00756 2.03387 A49 2.35566 -0.00010 0.00000 -0.00554 -0.00573 2.34994 A50 1.74975 -0.00011 0.00000 0.00371 0.00347 1.75322 A51 1.88770 0.00049 0.00000 -0.01167 -0.01190 1.87580 A52 1.57082 -0.00010 0.00000 0.00919 0.00880 1.57962 A53 2.33402 0.00048 0.00000 -0.02767 -0.02746 2.30656 A54 1.30486 0.00016 0.00000 -0.02533 -0.02534 1.27951 A55 1.86397 -0.00008 0.00000 0.00343 0.00368 1.86765 A56 2.09608 -0.00016 0.00000 0.02065 0.02028 2.11636 A57 2.19282 -0.00010 0.00000 0.00577 0.00420 2.19702 A58 1.75142 0.00001 0.00000 0.00814 0.00811 1.75953 A59 1.86058 0.00102 0.00000 0.01340 0.01320 1.87378 A60 1.57991 0.00004 0.00000 0.00236 0.00224 1.58215 A61 2.29560 0.00095 0.00000 0.02465 0.02477 2.32036 A62 1.28538 -0.00003 0.00000 0.03923 0.03949 1.32487 A63 1.86851 -0.00038 0.00000 -0.00426 -0.00455 1.86396 A64 2.10959 0.00002 0.00000 -0.01861 -0.02000 2.08959 A65 2.20344 -0.00008 0.00000 -0.01411 -0.01585 2.18759 D1 -2.93669 0.00020 0.00000 -0.04445 -0.04448 -2.98117 D2 0.05309 -0.00032 0.00000 -0.07332 -0.07325 -0.02017 D3 0.58497 0.00056 0.00000 0.01901 0.01877 0.60374 D4 -2.70844 0.00005 0.00000 -0.00986 -0.01001 -2.71844 D5 -1.18434 0.00058 0.00000 -0.02104 -0.02112 -1.20546 D6 1.80544 0.00006 0.00000 -0.04991 -0.04989 1.75554 D7 -1.62016 0.00073 0.00000 -0.02622 -0.02589 -1.64605 D8 1.36962 0.00021 0.00000 -0.05508 -0.05467 1.31495 D9 -2.73195 -0.00009 0.00000 -0.02435 -0.02406 -2.75601 D10 1.54242 -0.00029 0.00000 -0.02723 -0.02709 1.51533 D11 -0.56550 -0.00084 0.00000 -0.02576 -0.02562 -0.59112 D12 0.77264 0.00039 0.00000 0.03608 0.03618 0.80882 D13 -1.23617 0.00019 0.00000 0.03321 0.03315 -1.20302 D14 2.93910 -0.00036 0.00000 0.03467 0.03461 2.97371 D15 -1.02553 0.00005 0.00000 0.01724 0.01742 -1.00811 D16 -3.03434 -0.00015 0.00000 0.01436 0.01439 -3.01995 D17 1.14093 -0.00070 0.00000 0.01582 0.01585 1.15678 D18 -0.93791 0.00021 0.00000 0.02338 0.02378 -0.91413 D19 -2.94672 0.00002 0.00000 0.02050 0.02075 -2.92598 D20 1.22854 -0.00053 0.00000 0.02196 0.02221 1.25075 D21 2.97337 0.00089 0.00000 0.00142 0.00132 2.97469 D22 1.02829 0.00098 0.00000 -0.00132 -0.00120 1.02708 D23 0.86820 -0.00034 0.00000 0.00207 0.00183 0.87003 D24 -1.07688 -0.00025 0.00000 -0.00068 -0.00070 -1.07758 D25 2.98405 -0.00058 0.00000 -0.01297 -0.01296 2.97109 D26 0.01972 -0.00027 0.00000 -0.01930 -0.01926 0.00045 D27 -0.61440 -0.00040 0.00000 0.02972 0.02995 -0.58445 D28 2.70445 -0.00009 0.00000 0.02340 0.02365 2.72810 D29 1.20036 -0.00048 0.00000 -0.02294 -0.02285 1.17751 D30 -1.76398 -0.00017 0.00000 -0.02927 -0.02915 -1.79312 D31 1.64479 -0.00065 0.00000 -0.02713 -0.02733 1.61746 D32 -1.31955 -0.00033 0.00000 -0.03346 -0.03363 -1.35317 D33 0.58176 0.00039 0.00000 -0.03600 -0.03620 0.54557 D34 -1.53021 0.00006 0.00000 -0.04007 -0.04025 -1.57045 D35 2.73389 -0.00003 0.00000 -0.02491 -0.02538 2.70851 D36 -2.99659 0.00048 0.00000 0.00532 0.00526 -2.99133 D37 1.17463 0.00016 0.00000 0.00126 0.00121 1.17584 D38 -0.84446 0.00007 0.00000 0.01641 0.01607 -0.82839 D39 -1.17230 0.00060 0.00000 0.01253 0.01243 -1.15987 D40 2.99892 0.00027 0.00000 0.00846 0.00838 3.00730 D41 0.97983 0.00018 0.00000 0.02362 0.02324 1.00307 D42 -1.26423 0.00041 0.00000 0.02339 0.02293 -1.24130 D43 2.90699 0.00008 0.00000 0.01932 0.01888 2.92587 D44 0.88790 0.00000 0.00000 0.03448 0.03374 0.92164 D45 -2.98341 -0.00059 0.00000 0.00014 -0.00022 -2.98363 D46 -1.03533 -0.00056 0.00000 0.00172 0.00142 -1.03391 D47 -0.87648 0.00026 0.00000 -0.00090 -0.00082 -0.87730 D48 1.07160 0.00028 0.00000 0.00067 0.00082 1.07242 D49 0.01904 -0.00007 0.00000 -0.02319 -0.02305 -0.00401 D50 -2.97079 0.00039 0.00000 0.00624 0.00639 -2.96440 D51 2.98325 -0.00030 0.00000 -0.01745 -0.01732 2.96592 D52 -0.00658 0.00016 0.00000 0.01198 0.01212 0.00553 D53 0.78151 -0.00033 0.00000 -0.04554 -0.04543 0.73608 D54 2.80550 -0.00012 0.00000 -0.04829 -0.04812 2.75738 D55 -1.41610 0.00027 0.00000 -0.04774 -0.04768 -1.46377 D56 -0.00573 0.00005 0.00000 0.03464 0.03468 0.02895 D57 2.08506 0.00038 0.00000 0.04364 0.04361 2.12867 D58 -2.16538 0.00047 0.00000 0.03774 0.03785 -2.12753 D59 2.15339 -0.00029 0.00000 0.04028 0.04024 2.19362 D60 -2.03901 0.00004 0.00000 0.04928 0.04917 -1.98984 D61 -0.00626 0.00014 0.00000 0.04338 0.04340 0.03714 D62 -2.09898 -0.00023 0.00000 0.04084 0.04086 -2.05812 D63 -0.00819 0.00010 0.00000 0.04984 0.04979 0.04161 D64 2.02456 0.00019 0.00000 0.04394 0.04403 2.06859 D65 1.79822 0.00114 0.00000 0.02306 0.02287 1.82109 D66 -0.10256 -0.00002 0.00000 0.02504 0.02465 -0.07791 D67 -2.45837 0.00008 0.00000 0.03037 0.03018 -2.42819 D68 -0.69917 -0.00003 0.00000 -0.05872 -0.05910 -0.75827 D69 1.49417 -0.00078 0.00000 -0.05518 -0.05542 1.43874 D70 -2.72548 -0.00041 0.00000 -0.05527 -0.05576 -2.78125 D71 -1.86138 -0.00063 0.00000 0.03677 0.03709 -1.82430 D72 0.03904 0.00031 0.00000 0.03606 0.03630 0.07534 D73 2.39108 0.00022 0.00000 0.04046 0.04071 2.43179 D74 1.61799 0.00111 0.00000 -0.00977 -0.01000 1.60799 D75 0.03430 -0.00005 0.00000 -0.01257 -0.01266 0.02164 D76 -3.09963 0.00027 0.00000 -0.00968 -0.00984 -3.10947 D77 -1.61877 -0.00126 0.00000 0.01169 0.01183 -1.60694 D78 -0.02673 -0.00003 0.00000 0.00430 0.00434 -0.02239 D79 3.11179 -0.00047 0.00000 0.00136 0.00146 3.11325 D80 0.40723 0.00002 0.00000 -0.01415 -0.01435 0.39288 D81 0.81839 0.00001 0.00000 -0.02910 -0.02889 0.78950 D82 -1.55920 -0.00044 0.00000 -0.00400 -0.00393 -1.56313 D83 2.08055 0.00017 0.00000 -0.05697 -0.05720 2.02335 D84 1.93755 0.00055 0.00000 0.00630 0.00606 1.94361 D85 2.34871 0.00054 0.00000 -0.00865 -0.00848 2.34022 D86 -0.02889 0.00008 0.00000 0.01645 0.01648 -0.01240 D87 -2.67231 0.00069 0.00000 -0.03652 -0.03680 -2.70911 D88 -1.21370 0.00013 0.00000 0.00258 0.00241 -1.21129 D89 -0.80255 0.00012 0.00000 -0.01237 -0.01213 -0.81468 D90 3.10305 -0.00033 0.00000 0.01273 0.01284 3.11589 D91 0.45962 0.00028 0.00000 -0.04024 -0.04044 0.41918 D92 -0.37404 -0.00020 0.00000 -0.01474 -0.01464 -0.38868 D93 -0.77617 -0.00014 0.00000 -0.02479 -0.02500 -0.80117 D94 1.56488 0.00080 0.00000 0.00181 0.00159 1.56647 D95 -2.01849 -0.00013 0.00000 -0.07623 -0.07605 -2.09454 D96 -1.93045 -0.00090 0.00000 -0.01047 -0.01022 -1.94067 D97 -2.33258 -0.00084 0.00000 -0.02052 -0.02058 -2.35316 D98 0.00847 0.00010 0.00000 0.00608 0.00601 0.01449 D99 2.70829 -0.00082 0.00000 -0.07195 -0.07164 2.63665 D100 1.21505 -0.00033 0.00000 -0.00678 -0.00663 1.20842 D101 0.81292 -0.00027 0.00000 -0.01683 -0.01700 0.79593 D102 -3.12921 0.00067 0.00000 0.00977 0.00960 -3.11962 D103 -0.42940 -0.00025 0.00000 -0.06826 -0.06805 -0.49745 D104 0.00465 0.00011 0.00000 -0.00121 -0.00115 0.00350 D105 0.00140 0.00006 0.00000 -0.00063 -0.00055 0.00085 D106 -1.85784 -0.00017 0.00000 -0.01412 -0.01384 -1.87167 D107 1.75617 0.00080 0.00000 0.07060 0.07051 1.82668 D108 0.01078 0.00010 0.00000 -0.00129 -0.00122 0.00957 D109 0.00753 0.00005 0.00000 -0.00071 -0.00062 0.00692 D110 -1.85171 -0.00018 0.00000 -0.01420 -0.01390 -1.86560 D111 1.76230 0.00079 0.00000 0.07052 0.07044 1.83275 D112 1.87457 0.00016 0.00000 -0.00038 -0.00061 1.87395 D113 1.87131 0.00010 0.00000 0.00020 -0.00001 1.87130 D114 0.01208 -0.00012 0.00000 -0.01328 -0.01329 -0.00122 D115 -2.65710 0.00084 0.00000 0.07143 0.07105 -2.58605 D116 -1.80066 -0.00052 0.00000 0.06179 0.06173 -1.73893 D117 -1.80391 -0.00057 0.00000 0.06237 0.06234 -1.74158 D118 2.62003 -0.00080 0.00000 0.04889 0.04905 2.66909 D119 -0.04914 0.00017 0.00000 0.13360 0.13340 0.08425 Item Value Threshold Converged? Maximum Force 0.006374 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.098828 0.001800 NO RMS Displacement 0.021450 0.001200 NO Predicted change in Energy=-4.403232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373663 1.348927 0.119407 2 6 0 1.405541 -1.365855 0.141498 3 6 0 2.330671 -0.703387 -0.661119 4 6 0 2.318123 0.690663 -0.672398 5 1 0 1.229548 2.437996 0.025252 6 1 0 1.275721 -2.457031 0.057445 7 1 0 2.938531 -1.264702 -1.385462 8 1 0 2.912114 1.250788 -1.409465 9 6 0 0.982771 0.757229 1.428352 10 1 0 -0.023585 1.146777 1.743203 11 1 0 1.719430 1.127587 2.194232 12 6 0 0.979877 -0.764158 1.433026 13 1 0 1.682018 -1.135426 2.230491 14 1 0 -0.038606 -1.151503 1.712545 15 8 0 -2.067976 0.005645 0.288030 16 6 0 -1.415483 -1.140222 -0.227698 17 6 0 -1.417774 1.154811 -0.213188 18 6 0 -0.272906 -0.702178 -1.078514 19 8 0 -1.890413 -2.220421 0.092349 20 6 0 -0.270123 0.724543 -1.071284 21 8 0 -1.884968 2.234798 0.118193 22 1 0 0.117323 -1.339556 -1.876212 23 1 0 0.057410 1.362085 -1.900461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715060 0.000000 3 C 2.395220 1.392452 0.000000 4 C 1.397238 2.392593 1.394152 0.000000 5 H 1.102591 3.809695 3.398804 2.173681 0.000000 6 H 3.807722 1.102081 2.168990 3.395180 4.895351 7 H 3.397720 2.166078 1.099655 2.171823 4.315172 8 H 2.171155 3.394417 2.171842 1.099924 2.509762 9 C 1.488704 2.518376 2.883769 2.490130 2.203308 10 H 2.151715 3.304721 3.840103 3.395109 2.487759 11 H 2.115052 3.244920 3.446609 2.960897 2.581014 12 C 2.519085 1.487036 2.492746 2.887944 3.506844 13 H 3.274716 2.119771 2.994798 3.487979 4.223405 14 H 3.284014 2.144691 3.383573 3.825664 4.164094 15 O 3.698340 3.737353 4.555404 4.541975 4.105977 16 C 3.754422 2.854014 3.796360 4.182071 4.456884 17 C 2.817876 3.801404 4.207658 3.792524 2.951565 18 C 2.890197 2.178551 2.636823 2.969574 3.651899 19 O 4.836856 3.405292 4.548259 5.174073 5.607095 20 C 2.123590 2.940826 2.995222 2.619023 2.527316 21 O 3.376899 4.877776 5.197295 4.547018 3.122521 22 H 3.576147 2.394024 2.603857 3.227147 4.372929 23 H 2.410926 3.664521 3.312078 2.658904 2.497972 6 7 8 9 10 6 H 0.000000 7 H 2.503710 0.000000 8 H 4.310165 2.515743 0.000000 9 C 3.506661 3.978787 3.466867 0.000000 10 H 4.185380 4.937399 4.309113 1.124114 0.000000 11 H 4.196692 4.474759 3.797934 1.125347 1.800527 12 C 2.201265 3.468536 3.984131 1.521397 2.180554 13 H 2.575626 3.830229 4.522878 2.171293 2.890498 14 H 2.484194 4.298117 4.921859 2.183400 2.298534 15 O 4.159116 5.429499 5.406770 3.342494 2.756672 16 C 3.009630 4.507033 5.083463 3.477707 3.324484 17 C 4.513708 5.119146 4.493130 2.935190 2.402352 18 C 2.601568 3.274749 3.750728 3.160850 3.382733 19 O 3.175155 5.139652 6.113019 4.348160 4.189080 20 C 3.712960 3.788306 3.243137 2.796246 2.856641 21 O 5.657464 6.146025 5.129718 3.481904 2.699851 22 H 2.515882 2.864550 3.839087 4.008198 4.393389 23 H 4.461314 3.932695 2.898758 3.507583 3.650918 11 12 13 14 15 11 H 0.000000 12 C 2.169118 0.000000 13 H 2.263613 1.125519 0.000000 14 H 2.918384 1.124933 1.796962 0.000000 15 O 4.385978 3.345596 4.374660 2.736161 0.000000 16 C 4.564689 2.938908 3.954394 2.379173 1.415886 17 C 3.954550 3.484421 4.563492 3.306000 1.412290 18 C 4.245977 2.807337 3.867680 2.836689 2.364472 19 O 5.353321 3.486643 4.302456 2.682687 2.241694 20 C 3.845044 3.170221 4.262869 3.364945 2.365760 21 O 4.304363 4.350846 5.342621 4.173493 2.243092 22 H 5.022157 3.467872 4.399426 3.597062 3.356939 23 H 4.425360 4.060048 5.093297 4.402404 3.338666 16 17 18 19 20 16 C 0.000000 17 C 2.295080 0.000000 18 C 1.490386 2.346896 0.000000 19 O 1.222628 3.421832 2.508448 0.000000 20 C 2.345385 1.496182 1.426742 3.556992 0.000000 21 O 3.425028 1.222479 3.557623 4.455297 2.510667 22 H 2.259829 3.368091 1.093093 2.946551 2.249117 23 H 3.350983 2.250783 2.246305 4.538684 1.096026 21 22 23 21 O 0.000000 22 H 4.556625 0.000000 23 H 2.934183 2.702414 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 -1.338615 -1.368579 0.123821 2 6 0 -1.412916 1.345378 0.145391 3 6 0 -2.333461 0.668162 -0.650160 4 6 0 -2.299127 -0.725523 -0.661144 5 1 0 -1.178133 -2.455291 0.028902 6 1 0 -1.300858 2.438422 0.060073 7 1 0 -2.955402 1.219587 -1.370132 8 1 0 -2.889702 -1.295188 -1.393629 9 6 0 -0.947366 -0.770306 1.429666 10 1 0 0.067284 -1.143895 1.737154 11 1 0 -1.672429 -1.151871 2.201091 12 6 0 -0.968306 0.750941 1.433895 13 1 0 -1.670257 1.111464 2.236440 14 1 0 0.046018 1.154325 1.705746 15 8 0 2.082681 0.028591 0.266545 16 6 0 1.408488 1.163878 -0.244650 17 6 0 1.446893 -1.130831 -0.229518 18 6 0 0.266652 0.707629 -1.086849 19 8 0 1.868771 2.251520 0.071566 20 6 0 0.286306 -0.718957 -1.079201 21 8 0 1.933415 -2.203225 0.098690 22 1 0 -0.139430 1.338493 -1.881808 23 1 0 -0.037320 -1.361885 -1.905749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198893 0.8788130 0.6704783 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2170807900 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498348754256E-01 A.U. after 19 cycles Convg = 0.4163D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005748606 -0.000067327 -0.001697342 2 6 -0.006246278 0.000062073 0.000725399 3 6 0.003819651 0.004054127 -0.003757768 4 6 0.002275217 -0.002502325 -0.003438574 5 1 0.000072216 0.000175602 -0.000211957 6 1 -0.001042326 -0.000035537 -0.000920031 7 1 0.000844398 0.000481135 0.000015328 8 1 0.000813635 -0.000428855 0.000565741 9 6 0.000062153 -0.000076041 0.002465987 10 1 0.000048561 -0.000327108 0.000381244 11 1 0.000221124 0.000007669 0.000766794 12 6 -0.000966853 -0.000545119 0.002525474 13 1 0.000598982 0.000259147 0.000238960 14 1 0.000093789 0.000759587 0.000919873 15 8 0.002670199 -0.000309115 -0.001989056 16 6 0.000004083 0.004400739 -0.002409089 17 6 0.001460613 -0.004864851 -0.002177225 18 6 0.001463632 0.007684601 0.005565314 19 8 0.002215473 0.005719890 -0.000798533 20 6 -0.000593544 -0.007948635 0.003782592 21 8 0.001902602 -0.005891710 -0.000969939 22 1 -0.003204609 0.001057164 -0.000743685 23 1 -0.000764112 -0.001665110 0.001160494 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948635 RMS 0.002680041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010448912 RMS 0.001536252 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06226 0.00267 0.00659 0.01474 0.01702 Eigenvalues --- 0.01771 0.01902 0.01954 0.02115 0.02262 Eigenvalues --- 0.02340 0.02583 0.02706 0.02921 0.03139 Eigenvalues --- 0.03204 0.03567 0.03737 0.04384 0.04492 Eigenvalues --- 0.05052 0.05721 0.05887 0.06463 0.06734 Eigenvalues --- 0.07950 0.08311 0.08834 0.08885 0.10834 Eigenvalues --- 0.11396 0.12029 0.12727 0.14172 0.15575 Eigenvalues --- 0.15765 0.16507 0.17227 0.17894 0.18059 Eigenvalues --- 0.23816 0.24081 0.25842 0.26153 0.27492 Eigenvalues --- 0.27920 0.28877 0.29194 0.29447 0.29843 Eigenvalues --- 0.31129 0.31178 0.31376 0.32995 0.33930 Eigenvalues --- 0.34010 0.34602 0.39341 0.42355 0.43579 Eigenvalues --- 0.50122 0.94878 0.95801 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R5 R15 1 0.41962 0.34928 0.24012 0.21637 0.20855 R10 D4 D118 D115 D103 1 0.17392 -0.16672 0.14776 -0.13957 0.13454 RFO step: Lambda0=5.387759362D-04 Lambda=-1.40138287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01140243 RMS(Int)= 0.00014572 Iteration 2 RMS(Cart)= 0.00010911 RMS(Int)= 0.00008617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64040 0.00325 0.00000 -0.00466 -0.00460 2.63580 R2 2.08359 -0.00019 0.00000 -0.00134 -0.00133 2.08227 R3 2.81324 0.00213 0.00000 0.00335 0.00337 2.81661 R4 4.01300 -0.00093 0.00000 0.09482 0.09468 4.10768 R5 4.55599 -0.00150 0.00000 0.01986 0.01994 4.57593 R6 2.63135 0.00557 0.00000 0.00669 0.00671 2.63806 R7 2.08263 0.00028 0.00000 0.00104 0.00117 2.08380 R8 2.81009 0.00168 0.00000 0.00710 0.00705 2.81714 R9 4.11686 -0.00112 0.00000 -0.00417 -0.00412 4.11275 R10 4.52405 -0.00047 0.00000 0.05278 0.05269 4.57674 R11 2.63457 -0.00390 0.00000 0.00556 0.00563 2.64020 R12 2.07805 0.00021 0.00000 0.00119 0.00119 2.07924 R13 2.07855 -0.00016 0.00000 0.00035 0.00035 2.07891 R14 4.77594 0.00002 0.00000 0.07579 0.07571 4.85164 R15 4.91625 -0.00060 0.00000 -0.04794 -0.04812 4.86813 R16 2.12427 -0.00114 0.00000 0.00004 0.00006 2.12433 R17 2.12660 0.00067 0.00000 0.00198 0.00198 2.12858 R18 2.87502 -0.00214 0.00000 0.00314 0.00313 2.87816 R19 4.53979 0.00026 0.00000 0.01688 0.01697 4.55675 R20 2.12692 0.00046 0.00000 0.00199 0.00199 2.12891 R21 2.12582 -0.00098 0.00000 -0.00125 -0.00122 2.12460 R22 4.49598 0.00063 0.00000 0.02366 0.02375 4.51973 R23 2.67564 -0.00716 0.00000 -0.01094 -0.01097 2.66467 R24 2.66884 -0.00656 0.00000 -0.00593 -0.00595 2.66290 R25 2.81642 -0.00511 0.00000 -0.00482 -0.00483 2.81160 R26 2.31043 -0.00612 0.00000 -0.00356 -0.00356 2.30687 R27 2.82738 -0.00555 0.00000 -0.01512 -0.01510 2.81228 R28 2.31015 -0.00620 0.00000 -0.00312 -0.00312 2.30703 R29 2.69615 -0.01045 0.00000 -0.03089 -0.03094 2.66521 R30 2.06565 -0.00085 0.00000 -0.00138 -0.00128 2.06436 R31 2.07119 -0.00098 0.00000 -0.00679 -0.00671 2.06448 A1 2.10052 -0.00116 0.00000 0.00091 0.00067 2.10119 A2 2.08117 0.00149 0.00000 0.01016 0.00994 2.09111 A3 1.63781 -0.00021 0.00000 -0.01384 -0.01375 1.62406 A4 1.46744 -0.00063 0.00000 -0.01337 -0.01326 1.45419 A5 2.01900 -0.00045 0.00000 0.00296 0.00281 2.02181 A6 1.42195 0.00055 0.00000 -0.00192 -0.00181 1.42014 A7 1.74455 -0.00008 0.00000 -0.01370 -0.01359 1.73096 A8 2.20862 -0.00018 0.00000 -0.01706 -0.01721 2.19142 A9 2.10058 -0.00072 0.00000 -0.00049 -0.00051 2.10008 A10 2.09243 0.00107 0.00000 0.00166 0.00153 2.09396 A11 1.61496 -0.00029 0.00000 0.00445 0.00442 1.61938 A12 1.43688 -0.00032 0.00000 0.00829 0.00834 1.44522 A13 2.01878 -0.00038 0.00000 0.00263 0.00271 2.02148 A14 1.45374 0.00004 0.00000 -0.02400 -0.02395 1.42979 A15 1.71386 0.00025 0.00000 0.01193 0.01193 1.72579 A16 2.18160 0.00004 0.00000 0.00558 0.00544 2.18704 A17 2.06508 -0.00100 0.00000 -0.00196 -0.00192 2.06316 A18 2.09912 0.00131 0.00000 0.00467 0.00465 2.10377 A19 2.10605 -0.00037 0.00000 -0.00283 -0.00285 2.10320 A20 2.06302 -0.00088 0.00000 -0.00078 -0.00071 2.06231 A21 2.10002 0.00106 0.00000 0.00396 0.00392 2.10395 A22 2.10571 -0.00021 0.00000 -0.00285 -0.00289 2.10281 A23 1.92154 0.00020 0.00000 0.00019 0.00019 1.92173 A24 1.87099 0.00036 0.00000 0.00171 0.00171 1.87271 A25 1.98303 -0.00060 0.00000 -0.00040 -0.00034 1.98269 A26 1.85601 0.00005 0.00000 0.00008 0.00013 1.85614 A27 1.92194 -0.00054 0.00000 -0.00285 -0.00292 1.91902 A28 1.90526 0.00061 0.00000 0.00146 0.00142 1.90668 A29 1.86776 -0.00138 0.00000 0.00602 0.00601 1.87376 A30 1.98386 -0.00075 0.00000 -0.00215 -0.00212 1.98174 A31 1.87898 0.00043 0.00000 -0.00097 -0.00102 1.87796 A32 1.91309 0.00009 0.00000 0.00358 0.00360 1.91669 A33 1.90800 0.00041 0.00000 -0.00184 -0.00184 1.90616 A34 1.92497 -0.00026 0.00000 -0.00168 -0.00173 1.92323 A35 1.84956 0.00016 0.00000 0.00345 0.00349 1.85305 A36 1.89620 -0.00134 0.00000 -0.00658 -0.00663 1.88957 A37 1.89345 -0.00281 0.00000 -0.00983 -0.00987 1.88357 A38 1.54428 0.00008 0.00000 -0.00648 -0.00649 1.53779 A39 1.59408 0.00141 0.00000 0.00683 0.00681 1.60089 A40 1.57794 -0.00109 0.00000 -0.00424 -0.00424 1.57369 A41 1.90008 0.00163 0.00000 0.00322 0.00322 1.90330 A42 2.02712 -0.00157 0.00000 -0.00149 -0.00150 2.02562 A43 2.35591 -0.00007 0.00000 -0.00169 -0.00169 2.35422 A44 1.54624 0.00035 0.00000 0.00294 0.00291 1.54915 A45 1.59174 0.00151 0.00000 0.00978 0.00978 1.60152 A46 1.57479 -0.00126 0.00000 -0.00730 -0.00733 1.56746 A47 1.89936 0.00192 0.00000 0.00382 0.00388 1.90324 A48 2.03387 -0.00187 0.00000 -0.00613 -0.00613 2.02774 A49 2.34994 -0.00005 0.00000 0.00227 0.00221 2.35214 A50 1.75322 -0.00006 0.00000 -0.00513 -0.00516 1.74806 A51 1.87580 0.00067 0.00000 0.00129 0.00124 1.87704 A52 1.57962 -0.00005 0.00000 -0.00669 -0.00671 1.57292 A53 2.30656 0.00078 0.00000 0.00804 0.00796 2.31451 A54 1.27951 0.00020 0.00000 0.02170 0.02175 1.30126 A55 1.86765 -0.00016 0.00000 -0.00069 -0.00065 1.86700 A56 2.11636 -0.00045 0.00000 -0.01180 -0.01199 2.10437 A57 2.19702 0.00006 0.00000 -0.00203 -0.00239 2.19463 A58 1.75953 0.00003 0.00000 -0.00856 -0.00855 1.75098 A59 1.87378 0.00113 0.00000 0.00019 0.00012 1.87390 A60 1.58215 0.00016 0.00000 -0.00466 -0.00470 1.57745 A61 2.32036 0.00105 0.00000 -0.00736 -0.00729 2.31307 A62 1.32487 -0.00007 0.00000 -0.02639 -0.02627 1.29860 A63 1.86396 -0.00058 0.00000 0.00352 0.00347 1.86743 A64 2.08959 0.00022 0.00000 0.01111 0.01053 2.10012 A65 2.18759 -0.00020 0.00000 0.01027 0.00978 2.19737 D1 -2.98117 0.00041 0.00000 0.02540 0.02539 -2.95578 D2 -0.02017 0.00014 0.00000 0.02711 0.02709 0.00692 D3 0.60374 0.00080 0.00000 -0.01104 -0.01113 0.59261 D4 -2.71844 0.00053 0.00000 -0.00933 -0.00943 -2.72787 D5 -1.20546 0.00071 0.00000 0.01102 0.01099 -1.19448 D6 1.75554 0.00044 0.00000 0.01273 0.01269 1.76823 D7 -1.64605 0.00094 0.00000 0.01451 0.01471 -1.63134 D8 1.31495 0.00068 0.00000 0.01622 0.01641 1.33136 D9 -2.75601 -0.00006 0.00000 0.02083 0.02097 -2.73504 D10 1.51533 -0.00043 0.00000 0.01969 0.01978 1.53511 D11 -0.59112 -0.00106 0.00000 0.01693 0.01702 -0.57411 D12 0.80882 0.00052 0.00000 -0.01334 -0.01330 0.79552 D13 -1.20302 0.00016 0.00000 -0.01448 -0.01449 -1.21752 D14 2.97371 -0.00048 0.00000 -0.01724 -0.01726 2.95645 D15 -1.00811 0.00006 0.00000 -0.00088 -0.00080 -1.00890 D16 -3.01995 -0.00030 0.00000 -0.00201 -0.00199 -3.02194 D17 1.15678 -0.00094 0.00000 -0.00478 -0.00475 1.15203 D18 -0.91413 0.00024 0.00000 -0.00289 -0.00284 -0.91697 D19 -2.92598 -0.00012 0.00000 -0.00402 -0.00403 -2.93001 D20 1.25075 -0.00076 0.00000 -0.00679 -0.00679 1.24396 D21 2.97469 0.00090 0.00000 0.00260 0.00260 2.97730 D22 1.02708 0.00115 0.00000 0.00219 0.00226 1.02935 D23 0.87003 -0.00057 0.00000 -0.00202 -0.00212 0.86792 D24 -1.07758 -0.00033 0.00000 -0.00243 -0.00246 -1.08003 D25 2.97109 -0.00071 0.00000 -0.01223 -0.01220 2.95889 D26 0.00045 -0.00029 0.00000 -0.01114 -0.01110 -0.01065 D27 -0.58445 -0.00087 0.00000 -0.00113 -0.00112 -0.58558 D28 2.72810 -0.00045 0.00000 -0.00004 -0.00002 2.72807 D29 1.17751 -0.00058 0.00000 0.01565 0.01567 1.19319 D30 -1.79312 -0.00016 0.00000 0.01675 0.01677 -1.77635 D31 1.61746 -0.00075 0.00000 0.01096 0.01089 1.62835 D32 -1.35317 -0.00033 0.00000 0.01206 0.01199 -1.34119 D33 0.54557 0.00079 0.00000 0.00775 0.00773 0.55330 D34 -1.57045 0.00044 0.00000 0.01212 0.01212 -1.55834 D35 2.70851 -0.00003 0.00000 0.00673 0.00668 2.71519 D36 -2.99133 0.00054 0.00000 0.01765 0.01761 -2.97372 D37 1.17584 0.00019 0.00000 0.02202 0.02199 1.19783 D38 -0.82839 -0.00028 0.00000 0.01663 0.01656 -0.81183 D39 -1.15987 0.00074 0.00000 -0.00500 -0.00502 -1.16489 D40 3.00730 0.00040 0.00000 -0.00062 -0.00064 3.00666 D41 1.00307 -0.00007 0.00000 -0.00601 -0.00607 0.99700 D42 -1.24130 0.00032 0.00000 -0.00964 -0.00964 -1.25093 D43 2.92587 -0.00003 0.00000 -0.00526 -0.00525 2.92062 D44 0.92164 -0.00050 0.00000 -0.01065 -0.01068 0.91096 D45 -2.98363 -0.00064 0.00000 -0.00133 -0.00132 -2.98494 D46 -1.03391 -0.00062 0.00000 -0.00378 -0.00376 -1.03767 D47 -0.87730 0.00043 0.00000 0.00285 0.00285 -0.87444 D48 1.07242 0.00045 0.00000 0.00040 0.00041 1.07283 D49 -0.00401 0.00008 0.00000 0.00369 0.00368 -0.00033 D50 -2.96440 0.00021 0.00000 0.00124 0.00125 -2.96315 D51 2.96592 -0.00017 0.00000 0.00335 0.00334 2.96927 D52 0.00553 -0.00004 0.00000 0.00090 0.00091 0.00644 D53 0.73608 -0.00026 0.00000 0.01543 0.01541 0.75149 D54 2.75738 0.00028 0.00000 0.01758 0.01759 2.77497 D55 -1.46377 0.00075 0.00000 0.01785 0.01781 -1.44596 D56 0.02895 -0.00009 0.00000 -0.01629 -0.01624 0.01272 D57 2.12867 0.00026 0.00000 -0.02026 -0.02024 2.10844 D58 -2.12753 0.00054 0.00000 -0.01812 -0.01808 -2.14561 D59 2.19362 -0.00069 0.00000 -0.01854 -0.01850 2.17512 D60 -1.98984 -0.00034 0.00000 -0.02251 -0.02250 -2.01234 D61 0.03714 -0.00005 0.00000 -0.02037 -0.02035 0.01679 D62 -2.05812 -0.00058 0.00000 -0.01921 -0.01919 -2.07730 D63 0.04161 -0.00023 0.00000 -0.02318 -0.02319 0.01842 D64 2.06859 0.00006 0.00000 -0.02104 -0.02103 2.04755 D65 1.82109 0.00161 0.00000 0.00144 0.00139 1.82248 D66 -0.07791 -0.00028 0.00000 -0.00224 -0.00239 -0.08030 D67 -2.42819 -0.00023 0.00000 -0.00453 -0.00459 -2.43277 D68 -0.75827 0.00048 0.00000 0.01593 0.01587 -0.74240 D69 1.43874 -0.00060 0.00000 0.01454 0.01450 1.45324 D70 -2.78125 -0.00016 0.00000 0.01346 0.01340 -2.76785 D71 -1.82430 -0.00146 0.00000 -0.01190 -0.01187 -1.83617 D72 0.07534 0.00014 0.00000 -0.00891 -0.00892 0.06643 D73 2.43179 0.00007 0.00000 -0.01055 -0.01056 2.42123 D74 1.60799 0.00158 0.00000 0.00445 0.00439 1.61237 D75 0.02164 0.00010 0.00000 -0.00049 -0.00052 0.02112 D76 -3.10947 0.00045 0.00000 -0.00341 -0.00347 -3.11294 D77 -1.60694 -0.00181 0.00000 -0.00800 -0.00800 -1.61494 D78 -0.02239 -0.00013 0.00000 0.00326 0.00328 -0.01911 D79 3.11325 -0.00062 0.00000 -0.00148 -0.00144 3.11181 D80 0.39288 0.00002 0.00000 0.00087 0.00084 0.39372 D81 0.78950 0.00014 0.00000 0.00738 0.00732 0.79682 D82 -1.56313 -0.00064 0.00000 0.00176 0.00178 -1.56135 D83 2.02335 0.00044 0.00000 0.03127 0.03115 2.05450 D84 1.94361 0.00060 0.00000 -0.00359 -0.00362 1.93999 D85 2.34022 0.00072 0.00000 0.00292 0.00286 2.34309 D86 -0.01240 -0.00006 0.00000 -0.00270 -0.00268 -0.01509 D87 -2.70911 0.00102 0.00000 0.02680 0.02669 -2.68242 D88 -1.21129 0.00015 0.00000 0.00014 0.00014 -1.21115 D89 -0.81468 0.00027 0.00000 0.00664 0.00662 -0.80806 D90 3.11589 -0.00051 0.00000 0.00102 0.00107 3.11696 D91 0.41918 0.00057 0.00000 0.03053 0.03045 0.44963 D92 -0.38868 -0.00002 0.00000 0.00380 0.00388 -0.38480 D93 -0.80117 0.00002 0.00000 0.01068 0.01062 -0.79055 D94 1.56647 0.00104 0.00000 0.00171 0.00169 1.56816 D95 -2.09454 0.00003 0.00000 0.04575 0.04586 -2.04868 D96 -1.94067 -0.00093 0.00000 -0.00270 -0.00263 -1.94330 D97 -2.35316 -0.00089 0.00000 0.00419 0.00411 -2.34905 D98 0.01449 0.00013 0.00000 -0.00479 -0.00482 0.00966 D99 2.63665 -0.00088 0.00000 0.03926 0.03935 2.67600 D100 1.20842 -0.00030 0.00000 0.00330 0.00337 1.21179 D101 0.79593 -0.00027 0.00000 0.01019 0.01011 0.80604 D102 -3.11962 0.00076 0.00000 0.00121 0.00118 -3.11844 D103 -0.49745 -0.00025 0.00000 0.04526 0.04535 -0.45210 D104 0.00350 0.00008 0.00000 0.00190 0.00189 0.00539 D105 0.00085 0.00007 0.00000 0.00232 0.00232 0.00316 D106 -1.87167 -0.00019 0.00000 0.00998 0.01002 -1.86166 D107 1.82668 0.00074 0.00000 -0.03739 -0.03745 1.78924 D108 0.00957 -0.00001 0.00000 0.00216 0.00219 0.01176 D109 0.00692 -0.00002 0.00000 0.00258 0.00261 0.00953 D110 -1.86560 -0.00027 0.00000 0.01024 0.01031 -1.85529 D111 1.83275 0.00066 0.00000 -0.03712 -0.03715 1.79560 D112 1.87395 0.00022 0.00000 -0.00364 -0.00369 1.87026 D113 1.87130 0.00021 0.00000 -0.00322 -0.00327 1.86803 D114 -0.00122 -0.00004 0.00000 0.00444 0.00443 0.00321 D115 -2.58605 0.00089 0.00000 -0.04293 -0.04303 -2.62908 D116 -1.73893 -0.00110 0.00000 -0.03809 -0.03814 -1.77706 D117 -1.74158 -0.00111 0.00000 -0.03767 -0.03771 -1.77929 D118 2.66909 -0.00136 0.00000 -0.03001 -0.03001 2.63907 D119 0.08425 -0.00043 0.00000 -0.07737 -0.07748 0.00678 Item Value Threshold Converged? Maximum Force 0.010449 0.000450 NO RMS Force 0.001536 0.000300 NO Maximum Displacement 0.063917 0.001800 NO RMS Displacement 0.011436 0.001200 NO Predicted change in Energy=-4.671073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396695 1.357398 0.133421 2 6 0 1.397265 -1.357926 0.139650 3 6 0 2.329089 -0.699444 -0.664668 4 6 0 2.328739 0.697687 -0.667549 5 1 0 1.243539 2.443782 0.031092 6 1 0 1.248152 -2.446157 0.042329 7 1 0 2.930933 -1.259312 -1.396079 8 1 0 2.925610 1.254371 -1.405172 9 6 0 0.989399 0.763972 1.438604 10 1 0 -0.020379 1.153807 1.742056 11 1 0 1.717659 1.131391 2.215398 12 6 0 0.980289 -0.759056 1.439597 13 1 0 1.689916 -1.133565 2.230380 14 1 0 -0.037625 -1.140874 1.726111 15 8 0 -2.068392 -0.004527 0.287053 16 6 0 -1.415192 -1.142632 -0.229067 17 6 0 -1.418218 1.137012 -0.222703 18 6 0 -0.279405 -0.704548 -1.084473 19 8 0 -1.881982 -2.222608 0.096469 20 6 0 -0.282906 0.705814 -1.082851 21 8 0 -1.886425 2.215454 0.106186 22 1 0 0.083500 -1.340855 -1.894894 23 1 0 0.070645 1.348226 -1.892672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715331 0.000000 3 C 2.395182 1.396002 0.000000 4 C 1.394803 2.396823 1.397134 0.000000 5 H 1.101889 3.806363 3.397406 2.171314 0.000000 6 H 3.807544 1.102702 2.172389 3.399316 4.889954 7 H 3.397120 2.172631 1.100287 2.173301 4.312426 8 H 2.171512 3.398001 2.172919 1.100109 2.511357 9 C 1.490486 2.521128 2.891384 2.496819 2.206227 10 H 2.153429 3.299428 3.840164 3.395968 2.487754 11 H 2.118662 3.257006 3.467071 2.978742 2.591979 12 C 2.521680 1.490764 2.500149 2.894906 3.508754 13 H 3.269268 2.123002 2.996382 3.487058 4.222976 14 H 3.291702 2.150089 3.392937 3.835309 4.167041 15 O 3.726294 3.723465 4.552638 4.554023 4.126574 16 C 3.779981 2.844682 3.795497 4.194765 4.472012 17 C 2.845897 3.779280 4.196452 3.798760 2.976073 18 C 2.923046 2.176373 2.642064 2.990402 3.670943 19 O 4.854640 3.391607 4.542298 5.180928 5.616791 20 C 2.173692 2.928567 2.995353 2.644471 2.567379 21 O 3.393506 4.853121 5.182798 4.546414 3.139179 22 H 3.622031 2.421908 2.639609 3.271563 4.402112 23 H 2.421476 3.635040 3.286566 2.650116 2.505352 6 7 8 9 10 6 H 0.000000 7 H 2.511846 0.000000 8 H 4.313123 2.513705 0.000000 9 C 3.510194 3.987312 3.475121 0.000000 10 H 4.178276 4.937740 4.312077 1.124147 0.000000 11 H 4.212068 4.497806 3.818743 1.126397 1.801480 12 C 2.206902 3.477977 3.991350 1.523055 2.179877 13 H 2.589522 3.834989 4.521772 2.172160 2.897523 14 H 2.488395 4.309807 4.931825 2.183089 2.294802 15 O 4.125641 5.422238 5.421117 3.356597 2.766429 16 C 2.977622 4.501592 5.096215 3.492609 3.332336 17 C 4.474245 5.102381 4.503427 2.948850 2.411331 18 C 2.576104 3.272787 3.769925 3.183132 3.392617 19 O 3.138573 5.130282 6.120233 4.354975 4.192100 20 C 3.680365 3.780025 3.270991 2.824867 2.872233 21 O 5.617853 6.126804 5.134546 3.486043 2.699128 22 H 2.516136 2.891944 3.879770 4.045140 4.411524 23 H 4.419061 3.902192 2.897808 3.504691 3.641063 11 12 13 14 15 11 H 0.000000 12 C 2.172412 0.000000 13 H 2.265175 1.126573 0.000000 14 H 2.912665 1.124289 1.799650 0.000000 15 O 4.398068 3.345463 4.379055 2.736090 0.000000 16 C 4.578356 2.944469 3.961144 2.391739 1.410083 17 C 3.972165 3.480108 4.564388 3.300406 1.409144 18 C 4.271778 2.821476 3.879502 2.854509 2.360421 19 O 5.356919 3.484045 4.300936 2.688407 2.234045 20 C 3.880956 3.178718 4.272335 3.370562 2.359911 21 O 4.314323 4.340938 5.340257 4.160187 2.234757 22 H 5.067246 3.501650 4.431866 3.628546 3.343248 23 H 4.431243 4.046247 5.077488 4.393511 3.340153 16 17 18 19 20 16 C 0.000000 17 C 2.279655 0.000000 18 C 1.487833 2.330426 0.000000 19 O 1.220744 3.406464 2.503474 0.000000 20 C 2.329758 1.488194 1.410368 3.538855 0.000000 21 O 3.407521 1.220829 3.539293 4.438076 2.502817 22 H 2.249522 3.345326 1.092414 2.933622 2.232156 23 H 3.343601 2.247248 2.233743 4.529934 1.092476 21 22 23 21 O 0.000000 22 H 4.531254 0.000000 23 H 2.928761 2.689113 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 1.384678 1.356216 0.129950 2 6 0 1.380475 -1.359088 0.141362 3 6 0 2.316124 -0.703771 -0.661098 4 6 0 2.318229 0.693350 -0.666647 5 1 0 1.233764 2.442668 0.025039 6 1 0 1.229784 -2.447241 0.045621 7 1 0 2.919421 -1.266086 -1.389429 8 1 0 2.918528 1.247580 -1.403336 9 6 0 0.971997 0.766000 1.434897 10 1 0 -0.038102 1.158176 1.734237 11 1 0 1.698307 1.133635 2.213414 12 6 0 0.960219 -0.757005 1.438766 13 1 0 1.666552 -1.131236 2.232625 14 1 0 -0.059311 -1.136499 1.722612 15 8 0 -2.083280 0.000632 0.274624 16 6 0 -1.430356 -1.139596 -0.237143 17 6 0 -1.429415 1.140058 -0.235137 18 6 0 -0.290961 -0.705131 -1.089590 19 8 0 -1.900117 -2.218132 0.088895 20 6 0 -0.292000 0.705236 -1.090671 21 8 0 -1.896827 2.219942 0.090130 22 1 0 0.073528 -1.343619 -1.897581 23 1 0 0.065371 1.345480 -1.900533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216577 0.8755234 0.6713418 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1817733107 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503357694438E-01 A.U. after 19 cycles Convg = 0.4236D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128463 -0.001390049 0.000444468 2 6 0.002236554 0.001986605 -0.000273557 3 6 -0.002220570 -0.001800230 0.001569172 4 6 -0.002011010 0.000864375 0.000171452 5 1 -0.000260788 0.000108834 -0.000107182 6 1 -0.000353984 0.000537917 -0.000190053 7 1 -0.000057785 0.000498274 0.000440850 8 1 0.000238918 -0.000427450 0.000470104 9 6 0.000218398 -0.000479772 -0.000406870 10 1 0.000171729 -0.000048164 0.000216882 11 1 -0.000153190 -0.000254659 -0.000116030 12 6 0.000695009 -0.000002953 -0.000804516 13 1 -0.000004859 0.000252767 -0.000545605 14 1 0.000126995 0.000457694 0.000613010 15 8 -0.000033156 -0.000203049 0.000083401 16 6 -0.000372437 -0.000545026 0.000156077 17 6 -0.000232519 0.000783892 -0.000214222 18 6 -0.000201228 0.001486206 -0.001156510 19 8 0.000382849 0.000528457 -0.000020519 20 6 0.000137776 -0.001399722 -0.000714587 21 8 0.000376202 -0.000727205 0.000178777 22 1 -0.000065269 -0.000397197 0.000121023 23 1 0.000253902 0.000170456 0.000084436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236554 RMS 0.000768522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003334469 RMS 0.000345164 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07132 0.00353 0.00892 0.01036 0.01581 Eigenvalues --- 0.01768 0.01854 0.01943 0.02077 0.02227 Eigenvalues --- 0.02349 0.02573 0.02675 0.02893 0.03120 Eigenvalues --- 0.03200 0.03520 0.03747 0.04379 0.04482 Eigenvalues --- 0.05024 0.05681 0.05885 0.06461 0.06734 Eigenvalues --- 0.08004 0.08230 0.08818 0.08917 0.10884 Eigenvalues --- 0.11428 0.12072 0.12792 0.14177 0.15577 Eigenvalues --- 0.15755 0.16499 0.17228 0.17902 0.18046 Eigenvalues --- 0.23903 0.24133 0.26087 0.26193 0.27602 Eigenvalues --- 0.28032 0.29003 0.29231 0.29439 0.29865 Eigenvalues --- 0.31147 0.31179 0.31488 0.33005 0.33930 Eigenvalues --- 0.34016 0.34658 0.39380 0.42307 0.44187 Eigenvalues --- 0.50162 0.94878 0.95847 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R5 R15 1 0.41869 0.35138 0.23805 0.21509 0.20131 R10 D4 D118 D115 D103 1 0.18047 -0.16295 0.14390 -0.14385 0.13597 RFO step: Lambda0=1.338769977D-05 Lambda=-2.56614987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00662743 RMS(Int)= 0.00007327 Iteration 2 RMS(Cart)= 0.00006017 RMS(Int)= 0.00003878 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 -0.00198 0.00000 -0.00562 -0.00559 2.63021 R2 2.08227 0.00019 0.00000 0.00048 0.00048 2.08274 R3 2.81661 -0.00087 0.00000 -0.00368 -0.00362 2.81299 R4 4.10768 -0.00006 0.00000 -0.02744 -0.02742 4.08026 R5 4.57593 0.00010 0.00000 -0.04531 -0.04527 4.53066 R6 2.63806 -0.00333 0.00000 -0.01314 -0.01315 2.62491 R7 2.08380 -0.00027 0.00000 -0.00237 -0.00232 2.08149 R8 2.81714 -0.00105 0.00000 -0.00625 -0.00629 2.81085 R9 4.11275 0.00018 0.00000 0.03233 0.03228 4.14503 R10 4.57674 0.00022 0.00000 0.02537 0.02537 4.60211 R11 2.64020 -0.00028 0.00000 -0.00221 -0.00219 2.63801 R12 2.07924 -0.00058 0.00000 -0.00285 -0.00285 2.07639 R13 2.07891 -0.00040 0.00000 -0.00211 -0.00211 2.07679 R14 4.85164 -0.00010 0.00000 -0.02277 -0.02275 4.82889 R15 4.86813 -0.00023 0.00000 -0.00077 -0.00082 4.86731 R16 2.12433 -0.00009 0.00000 -0.00133 -0.00133 2.12300 R17 2.12858 -0.00026 0.00000 -0.00132 -0.00132 2.12727 R18 2.87816 -0.00119 0.00000 -0.00946 -0.00948 2.86867 R19 4.55675 0.00025 0.00000 0.01135 0.01132 4.56807 R20 2.12891 -0.00047 0.00000 -0.00225 -0.00225 2.12666 R21 2.12460 -0.00003 0.00000 -0.00189 -0.00187 2.12273 R22 4.51973 0.00027 0.00000 0.02613 0.02615 4.54588 R23 2.66467 -0.00030 0.00000 -0.00370 -0.00370 2.66097 R24 2.66290 -0.00005 0.00000 -0.00296 -0.00297 2.65992 R25 2.81160 0.00016 0.00000 -0.00387 -0.00387 2.80773 R26 2.30687 -0.00062 0.00000 -0.00245 -0.00245 2.30442 R27 2.81228 0.00010 0.00000 -0.00066 -0.00068 2.81160 R28 2.30703 -0.00074 0.00000 -0.00286 -0.00286 2.30417 R29 2.66521 -0.00118 0.00000 -0.01237 -0.01237 2.65284 R30 2.06436 -0.00008 0.00000 -0.00188 -0.00187 2.06249 R31 2.06448 -0.00005 0.00000 -0.00073 -0.00075 2.06373 A1 2.10119 0.00012 0.00000 0.00106 0.00100 2.10219 A2 2.09111 -0.00023 0.00000 -0.00180 -0.00181 2.08930 A3 1.62406 -0.00025 0.00000 -0.00009 -0.00007 1.62399 A4 1.45419 -0.00011 0.00000 -0.00373 -0.00375 1.45043 A5 2.02181 0.00012 0.00000 -0.00390 -0.00392 2.01789 A6 1.42014 -0.00014 0.00000 0.00020 0.00021 1.42035 A7 1.73096 0.00033 0.00000 0.01113 0.01116 1.74212 A8 2.19142 0.00031 0.00000 0.01619 0.01622 2.20764 A9 2.10008 0.00001 0.00000 0.00464 0.00453 2.10461 A10 2.09396 -0.00004 0.00000 0.00097 0.00095 2.09491 A11 1.61938 -0.00010 0.00000 -0.00434 -0.00434 1.61503 A12 1.44522 0.00002 0.00000 -0.00128 -0.00129 1.44393 A13 2.02148 0.00002 0.00000 0.00190 0.00182 2.02330 A14 1.42979 -0.00019 0.00000 -0.01413 -0.01410 1.41569 A15 1.72579 0.00025 0.00000 0.00157 0.00154 1.72734 A16 2.18704 0.00019 0.00000 -0.00197 -0.00198 2.18506 A17 2.06316 0.00027 0.00000 -0.00118 -0.00111 2.06205 A18 2.10377 0.00016 0.00000 0.00533 0.00529 2.10906 A19 2.10320 -0.00040 0.00000 -0.00315 -0.00320 2.10000 A20 2.06231 0.00004 0.00000 -0.00089 -0.00096 2.06135 A21 2.10395 0.00032 0.00000 0.00659 0.00634 2.11029 A22 2.10281 -0.00032 0.00000 0.00006 -0.00021 2.10261 A23 1.92173 0.00005 0.00000 -0.00363 -0.00360 1.91813 A24 1.87271 0.00008 0.00000 0.00380 0.00380 1.87650 A25 1.98269 -0.00017 0.00000 -0.00114 -0.00114 1.98154 A26 1.85614 -0.00001 0.00000 -0.00031 -0.00031 1.85583 A27 1.91902 0.00014 0.00000 0.00404 0.00402 1.92304 A28 1.90668 -0.00009 0.00000 -0.00275 -0.00274 1.90394 A29 1.87376 -0.00012 0.00000 -0.00389 -0.00388 1.86988 A30 1.98174 0.00012 0.00000 0.00017 0.00017 1.98191 A31 1.87796 -0.00013 0.00000 -0.00594 -0.00599 1.87197 A32 1.91669 0.00014 0.00000 0.01147 0.01148 1.92817 A33 1.90616 -0.00005 0.00000 0.00098 0.00101 1.90717 A34 1.92323 -0.00015 0.00000 -0.01445 -0.01446 1.90877 A35 1.85305 0.00006 0.00000 0.00857 0.00857 1.86163 A36 1.88957 -0.00010 0.00000 -0.00568 -0.00573 1.88383 A37 1.88357 -0.00020 0.00000 -0.00367 -0.00367 1.87990 A38 1.53779 -0.00003 0.00000 -0.00675 -0.00675 1.53105 A39 1.60089 -0.00002 0.00000 0.00542 0.00539 1.60628 A40 1.57369 -0.00007 0.00000 -0.00525 -0.00522 1.56847 A41 1.90330 0.00002 0.00000 0.00084 0.00085 1.90415 A42 2.02562 -0.00005 0.00000 -0.00032 -0.00034 2.02528 A43 2.35422 0.00002 0.00000 -0.00047 -0.00047 2.35375 A44 1.54915 -0.00005 0.00000 -0.00536 -0.00536 1.54380 A45 1.60152 0.00004 0.00000 -0.00169 -0.00170 1.59982 A46 1.56746 -0.00013 0.00000 -0.00796 -0.00796 1.55950 A47 1.90324 -0.00001 0.00000 0.00179 0.00174 1.90498 A48 2.02774 -0.00017 0.00000 -0.00268 -0.00273 2.02501 A49 2.35214 0.00018 0.00000 0.00109 0.00104 2.35318 A50 1.74806 -0.00019 0.00000 -0.00631 -0.00631 1.74175 A51 1.87704 -0.00017 0.00000 -0.00810 -0.00809 1.86894 A52 1.57292 -0.00015 0.00000 -0.00650 -0.00651 1.56641 A53 2.31451 -0.00020 0.00000 -0.00747 -0.00752 2.30700 A54 1.30126 -0.00002 0.00000 -0.00242 -0.00238 1.29888 A55 1.86700 0.00010 0.00000 0.00263 0.00258 1.86958 A56 2.10437 -0.00021 0.00000 -0.00220 -0.00230 2.10207 A57 2.19463 0.00024 0.00000 0.00725 0.00727 2.20190 A58 1.75098 -0.00025 0.00000 -0.00021 -0.00021 1.75077 A59 1.87390 -0.00007 0.00000 0.00681 0.00680 1.88070 A60 1.57745 -0.00020 0.00000 -0.00261 -0.00261 1.57484 A61 2.31307 -0.00001 0.00000 0.00905 0.00905 2.32211 A62 1.29860 -0.00001 0.00000 -0.00956 -0.00952 1.28907 A63 1.86743 0.00009 0.00000 -0.00165 -0.00166 1.86577 A64 2.10012 -0.00005 0.00000 0.00424 0.00422 2.10434 A65 2.19737 0.00006 0.00000 0.00038 0.00039 2.19776 D1 -2.95578 0.00000 0.00000 -0.01261 -0.01263 -2.96841 D2 0.00692 0.00024 0.00000 0.02354 0.02357 0.03049 D3 0.59261 -0.00004 0.00000 0.00134 0.00135 0.59396 D4 -2.72787 0.00020 0.00000 0.03748 0.03754 -2.69033 D5 -1.19448 -0.00023 0.00000 -0.01127 -0.01129 -1.20577 D6 1.76823 0.00001 0.00000 0.02488 0.02490 1.79313 D7 -1.63134 -0.00026 0.00000 -0.01502 -0.01504 -1.64638 D8 1.33136 -0.00002 0.00000 0.02113 0.02116 1.35252 D9 -2.73504 0.00007 0.00000 -0.00744 -0.00746 -2.74250 D10 1.53511 0.00001 0.00000 -0.00729 -0.00731 1.52780 D11 -0.57411 0.00017 0.00000 -0.00577 -0.00579 -0.57989 D12 0.79552 0.00003 0.00000 0.00479 0.00478 0.80030 D13 -1.21752 -0.00003 0.00000 0.00494 0.00493 -1.21259 D14 2.95645 0.00012 0.00000 0.00647 0.00645 2.96290 D15 -1.00890 -0.00008 0.00000 -0.00126 -0.00125 -1.01016 D16 -3.02194 -0.00014 0.00000 -0.00112 -0.00110 -3.02304 D17 1.15203 0.00001 0.00000 0.00041 0.00042 1.15245 D18 -0.91697 -0.00006 0.00000 -0.00196 -0.00197 -0.91894 D19 -2.93001 -0.00012 0.00000 -0.00181 -0.00183 -2.93183 D20 1.24396 0.00003 0.00000 -0.00029 -0.00030 1.24366 D21 2.97730 -0.00019 0.00000 0.00265 0.00268 2.97998 D22 1.02935 -0.00017 0.00000 0.00237 0.00240 1.03175 D23 0.86792 0.00005 0.00000 0.00276 0.00274 0.87066 D24 -1.08003 0.00008 0.00000 0.00248 0.00246 -1.07757 D25 2.95889 -0.00005 0.00000 -0.02775 -0.02779 2.93109 D26 -0.01065 -0.00018 0.00000 -0.03393 -0.03396 -0.04460 D27 -0.58558 -0.00006 0.00000 -0.00598 -0.00597 -0.59155 D28 2.72807 -0.00019 0.00000 -0.01215 -0.01213 2.71594 D29 1.19319 0.00017 0.00000 -0.00658 -0.00661 1.18657 D30 -1.77635 0.00004 0.00000 -0.01275 -0.01277 -1.78912 D31 1.62835 0.00017 0.00000 -0.00885 -0.00887 1.61948 D32 -1.34119 0.00004 0.00000 -0.01503 -0.01503 -1.35621 D33 0.55330 0.00007 0.00000 0.00158 0.00157 0.55486 D34 -1.55834 0.00014 0.00000 0.00439 0.00436 -1.55398 D35 2.71519 0.00006 0.00000 -0.00845 -0.00849 2.70671 D36 -2.97372 0.00006 0.00000 0.02304 0.02303 -2.95069 D37 1.19783 0.00013 0.00000 0.02585 0.02582 1.22365 D38 -0.81183 0.00005 0.00000 0.01301 0.01298 -0.79885 D39 -1.16489 0.00004 0.00000 0.00551 0.00552 -1.15937 D40 3.00666 0.00011 0.00000 0.00832 0.00831 3.01497 D41 0.99700 0.00003 0.00000 -0.00452 -0.00453 0.99247 D42 -1.25093 -0.00007 0.00000 0.00409 0.00410 -1.24683 D43 2.92062 0.00000 0.00000 0.00691 0.00690 2.92752 D44 0.91096 -0.00008 0.00000 -0.00594 -0.00595 0.90501 D45 -2.98494 -0.00001 0.00000 0.00040 0.00038 -2.98456 D46 -1.03767 -0.00003 0.00000 -0.00188 -0.00187 -1.03954 D47 -0.87444 -0.00003 0.00000 0.00071 0.00066 -0.87378 D48 1.07283 -0.00005 0.00000 -0.00157 -0.00159 1.07124 D49 -0.00033 0.00003 0.00000 0.00411 0.00410 0.00377 D50 -2.96315 -0.00028 0.00000 -0.03271 -0.03263 -2.99578 D51 2.96927 0.00021 0.00000 0.01115 0.01109 2.98036 D52 0.00644 -0.00010 0.00000 -0.02567 -0.02564 -0.01919 D53 0.75149 -0.00011 0.00000 -0.00709 -0.00712 0.74438 D54 2.77497 0.00000 0.00000 -0.00462 -0.00463 2.77034 D55 -1.44596 -0.00003 0.00000 -0.00593 -0.00595 -1.45191 D56 0.01272 -0.00002 0.00000 0.00495 0.00495 0.01767 D57 2.10844 -0.00014 0.00000 -0.00182 -0.00184 2.10660 D58 -2.14561 -0.00017 0.00000 0.00087 0.00086 -2.14476 D59 2.17512 0.00003 0.00000 0.00246 0.00248 2.17760 D60 -2.01234 -0.00009 0.00000 -0.00431 -0.00432 -2.01666 D61 0.01679 -0.00013 0.00000 -0.00163 -0.00162 0.01517 D62 -2.07730 0.00004 0.00000 0.00279 0.00280 -2.07451 D63 0.01842 -0.00007 0.00000 -0.00397 -0.00400 0.01442 D64 2.04755 -0.00011 0.00000 -0.00129 -0.00130 2.04625 D65 1.82248 0.00011 0.00000 0.00227 0.00224 1.82472 D66 -0.08030 0.00012 0.00000 0.00059 0.00060 -0.07970 D67 -2.43277 -0.00005 0.00000 -0.00013 -0.00013 -2.43291 D68 -0.74240 0.00009 0.00000 0.00881 0.00879 -0.73362 D69 1.45324 0.00023 0.00000 0.00695 0.00685 1.46008 D70 -2.76785 0.00013 0.00000 0.00541 0.00528 -2.76257 D71 -1.83617 -0.00019 0.00000 -0.01488 -0.01487 -1.85104 D72 0.06643 -0.00017 0.00000 -0.01431 -0.01432 0.05210 D73 2.42123 -0.00015 0.00000 -0.01484 -0.01486 2.40637 D74 1.61237 -0.00012 0.00000 0.00408 0.00405 1.61642 D75 0.02112 -0.00009 0.00000 0.00069 0.00070 0.02182 D76 -3.11294 -0.00021 0.00000 -0.00506 -0.00505 -3.11799 D77 -1.61494 0.00004 0.00000 -0.00471 -0.00469 -1.61963 D78 -0.01911 0.00006 0.00000 -0.00837 -0.00837 -0.02747 D79 3.11181 0.00020 0.00000 0.00673 0.00672 3.11853 D80 0.39372 -0.00011 0.00000 0.00222 0.00225 0.39598 D81 0.79682 -0.00013 0.00000 0.00262 0.00260 0.79942 D82 -1.56135 0.00011 0.00000 0.01277 0.01280 -1.54855 D83 2.05450 -0.00021 0.00000 -0.00383 -0.00379 2.05071 D84 1.93999 -0.00015 0.00000 -0.00303 -0.00301 1.93698 D85 2.34309 -0.00017 0.00000 -0.00264 -0.00266 2.34042 D86 -0.01509 0.00008 0.00000 0.00751 0.00754 -0.00754 D87 -2.68242 -0.00025 0.00000 -0.00909 -0.00905 -2.69147 D88 -1.21115 0.00000 0.00000 0.00427 0.00428 -1.20687 D89 -0.80806 -0.00002 0.00000 0.00466 0.00463 -0.80343 D90 3.11696 0.00023 0.00000 0.01481 0.01483 3.13179 D91 0.44963 -0.00009 0.00000 -0.00179 -0.00176 0.44787 D92 -0.38480 0.00010 0.00000 0.00012 0.00015 -0.38465 D93 -0.79055 0.00002 0.00000 -0.00126 -0.00124 -0.79179 D94 1.56816 -0.00005 0.00000 0.00696 0.00697 1.57513 D95 -2.04868 0.00015 0.00000 0.01232 0.01236 -2.03632 D96 -1.94330 0.00014 0.00000 0.00633 0.00636 -1.93694 D97 -2.34905 0.00006 0.00000 0.00495 0.00497 -2.34407 D98 0.00966 -0.00001 0.00000 0.01316 0.01318 0.02284 D99 2.67600 0.00019 0.00000 0.01853 0.01857 2.69458 D100 1.21179 -0.00004 0.00000 -0.01272 -0.01272 1.19907 D101 0.80604 -0.00011 0.00000 -0.01410 -0.01411 0.79193 D102 -3.11844 -0.00019 0.00000 -0.00589 -0.00590 -3.12434 D103 -0.45210 0.00001 0.00000 -0.00052 -0.00051 -0.45261 D104 0.00539 -0.00007 0.00000 -0.00098 -0.00099 0.00440 D105 0.00316 -0.00001 0.00000 -0.00308 -0.00310 0.00006 D106 -1.86166 0.00020 0.00000 -0.00288 -0.00288 -1.86453 D107 1.78924 0.00002 0.00000 -0.00993 -0.00994 1.77930 D108 0.01176 -0.00007 0.00000 0.00093 0.00094 0.01269 D109 0.00953 -0.00001 0.00000 -0.00117 -0.00117 0.00836 D110 -1.85529 0.00019 0.00000 -0.00096 -0.00095 -1.85624 D111 1.79560 0.00002 0.00000 -0.00802 -0.00801 1.78759 D112 1.87026 -0.00031 0.00000 -0.01034 -0.01036 1.85990 D113 1.86803 -0.00025 0.00000 -0.01244 -0.01247 1.85557 D114 0.00321 -0.00004 0.00000 -0.01223 -0.01224 -0.00903 D115 -2.62908 -0.00022 0.00000 -0.01929 -0.01931 -2.64839 D116 -1.77706 -0.00013 0.00000 0.00396 0.00400 -1.77307 D117 -1.77929 -0.00007 0.00000 0.00186 0.00189 -1.77740 D118 2.63907 0.00014 0.00000 0.00207 0.00211 2.64119 D119 0.00678 -0.00003 0.00000 -0.00499 -0.00495 0.00183 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.027138 0.001800 NO RMS Displacement 0.006640 0.001200 NO Predicted change in Energy=-1.246783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383273 1.350008 0.128091 2 6 0 1.401801 -1.356834 0.142984 3 6 0 2.325472 -0.700982 -0.660836 4 6 0 2.315504 0.694920 -0.671307 5 1 0 1.229178 2.436915 0.030101 6 1 0 1.237287 -2.440878 0.037940 7 1 0 2.936973 -1.256789 -1.385029 8 1 0 2.932103 1.251244 -1.391093 9 6 0 0.988564 0.759386 1.436225 10 1 0 -0.019327 1.149253 1.743289 11 1 0 1.719455 1.128260 2.208838 12 6 0 0.986256 -0.758646 1.439888 13 1 0 1.703782 -1.129299 2.223634 14 1 0 -0.032425 -1.128843 1.734916 15 8 0 -2.066769 -0.003577 0.287289 16 6 0 -1.415745 -1.138555 -0.233110 17 6 0 -1.419091 1.135190 -0.227473 18 6 0 -0.286634 -0.699635 -1.093352 19 8 0 -1.875161 -2.218346 0.098604 20 6 0 -0.282134 0.704154 -1.084902 21 8 0 -1.881264 2.211868 0.110008 22 1 0 0.075671 -1.339938 -1.899547 23 1 0 0.084137 1.348533 -1.886939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.706947 0.000000 3 C 2.390963 1.389042 0.000000 4 C 1.391845 2.389063 1.395977 0.000000 5 H 1.102141 3.799352 3.394945 2.169476 0.000000 6 H 3.794768 1.101476 2.167873 3.390990 4.877807 7 H 3.391004 2.168314 1.098777 2.169053 4.308434 8 H 2.171761 3.390766 2.170821 1.098991 2.515067 9 C 1.488571 2.514284 2.884035 2.491309 2.202087 10 H 2.148593 3.295611 3.834223 3.389414 2.480292 11 H 2.119362 3.247207 3.456647 2.972927 2.588406 12 C 2.514926 1.487436 2.491960 2.887369 3.501160 13 H 3.262052 2.114726 2.981630 3.476012 4.213635 14 H 3.275789 2.154816 3.388564 3.824761 4.148816 15 O 3.709492 3.726004 4.547207 4.539947 4.109186 16 C 3.762701 2.850905 3.790927 4.180415 4.455209 17 C 2.832988 3.782176 4.192980 3.786559 2.962122 18 C 2.912311 2.193456 2.647672 2.982286 3.660298 19 O 4.832330 3.388606 4.530393 5.161546 5.595808 20 C 2.159181 2.931043 2.992298 2.630374 2.555338 21 O 3.376438 4.849252 5.174507 4.530392 3.119596 22 H 3.613440 2.435331 2.646559 3.265895 4.395308 23 H 2.397520 3.629854 3.275274 2.623732 2.484096 6 7 8 9 10 6 H 0.000000 7 H 2.513134 0.000000 8 H 4.306542 2.508045 0.000000 9 C 3.501250 3.977528 3.465976 0.000000 10 H 4.168493 4.931036 4.306470 1.123445 0.000000 11 H 4.205239 4.481818 3.800676 1.125701 1.800150 12 C 2.204174 3.468948 3.980004 1.518037 2.177918 13 H 2.591354 3.815686 4.499111 2.167644 2.896832 14 H 2.492656 4.309032 4.921908 2.167266 2.278150 15 O 4.113320 5.422603 5.420356 3.352197 2.764231 16 C 2.967844 4.504115 5.094688 3.488489 3.330195 17 C 4.462629 5.102626 4.505594 2.950580 2.417321 18 C 2.575672 3.284378 3.775560 3.186476 3.396523 19 O 3.120983 5.126635 6.112859 4.342469 4.182085 20 C 3.668875 3.781272 3.274810 2.823792 2.875038 21 O 5.601661 6.122265 5.132700 3.479148 2.695101 22 H 2.513022 2.908382 3.889981 4.045726 4.413088 23 H 4.403925 3.895932 2.892445 3.494066 3.637165 11 12 13 14 15 11 H 0.000000 12 C 2.165475 0.000000 13 H 2.257662 1.125382 0.000000 14 H 2.896240 1.123298 1.803680 0.000000 15 O 4.394189 3.349563 4.385628 2.738686 0.000000 16 C 4.575045 2.951755 3.970784 2.405575 1.408127 17 C 3.973177 3.486029 4.570358 3.301463 1.407571 18 C 4.274348 2.835672 3.892141 2.871923 2.357869 19 O 5.345477 3.481016 4.302395 2.694477 2.231035 20 C 3.877493 3.181692 4.272215 3.372478 2.359813 21 O 4.306330 4.337650 5.336981 4.149565 2.230255 22 H 5.066839 3.509827 4.437987 3.642192 3.340383 23 H 4.415673 4.040024 5.065541 4.389625 3.343929 16 17 18 19 20 16 C 0.000000 17 C 2.273754 0.000000 18 C 1.485786 2.323529 0.000000 19 O 1.219445 3.400078 2.500132 0.000000 20 C 2.325124 1.487834 1.403822 3.532624 0.000000 21 O 3.399967 1.219317 3.530973 4.430233 2.501645 22 H 2.245416 3.340120 1.091422 2.927448 2.229346 23 H 3.342215 2.249230 2.227609 4.528118 1.092081 21 22 23 21 O 0.000000 22 H 4.525841 0.000000 23 H 2.931884 2.688514 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 -1.365358 -1.355730 0.124987 2 6 0 -1.392225 1.351026 0.142730 3 6 0 -2.315616 0.693147 -0.659755 4 6 0 -2.301354 -0.702705 -0.671697 5 1 0 -1.208116 -2.442053 0.025532 6 1 0 -1.231295 2.435682 0.038454 7 1 0 -2.930412 1.247805 -1.382036 8 1 0 -2.917799 -1.260193 -1.390714 9 6 0 -0.969623 -0.765238 1.432869 10 1 0 0.040137 -1.152300 1.737331 11 1 0 -1.697681 -1.137170 2.206690 12 6 0 -0.972002 0.752789 1.438104 13 1 0 -1.688959 1.120411 2.223796 14 1 0 0.046171 1.125834 1.731295 15 8 0 2.080820 0.008363 0.278069 16 6 0 1.425155 1.141857 -0.239730 17 6 0 1.435546 -1.131871 -0.236462 18 6 0 0.295531 0.700332 -1.097965 19 8 0 1.881951 2.222722 0.092102 20 6 0 0.295391 -0.703473 -1.090963 21 8 0 1.901782 -2.207462 0.098893 22 1 0 -0.070512 1.340341 -1.902703 23 1 0 -0.070634 -1.348154 -1.892867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251260 0.8779828 0.6741571 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6733335086 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502197627032E-01 A.U. after 19 cycles Convg = 0.4344D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002332883 0.002793860 0.001827484 2 6 -0.001243254 -0.002898532 0.000921062 3 6 0.001225346 -0.001838090 -0.001775976 4 6 0.002548084 0.002840393 0.000882098 5 1 -0.000314916 0.000296671 -0.000380524 6 1 0.000096238 -0.000630345 0.000153600 7 1 0.000221770 -0.000353940 -0.000656011 8 1 -0.000581446 0.000125192 -0.000990034 9 6 -0.000209427 0.002352067 0.000553981 10 1 -0.000514334 0.000000348 0.000657812 11 1 0.000290565 0.000520148 0.000055716 12 6 -0.001026610 -0.001049906 0.000774090 13 1 0.000035590 -0.000366849 0.000553982 14 1 -0.000129137 -0.001563251 0.000449468 15 8 -0.001435849 0.000093855 0.000320987 16 6 0.000341785 -0.001361058 0.000317737 17 6 0.001053638 0.001367116 0.001491907 18 6 0.000138079 -0.003122458 -0.002052305 19 8 -0.001009289 -0.002690223 0.000664333 20 6 -0.001154077 0.002579905 -0.003237528 21 8 -0.001079671 0.002861142 0.000331848 22 1 0.000839153 -0.000686789 -0.000075685 23 1 -0.000425121 0.000730743 -0.000788043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237528 RMS 0.001366426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005292979 RMS 0.000812131 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07460 -0.00025 0.00411 0.01249 0.01616 Eigenvalues --- 0.01771 0.01878 0.01953 0.02173 0.02247 Eigenvalues --- 0.02352 0.02571 0.02685 0.02938 0.03105 Eigenvalues --- 0.03208 0.03553 0.03758 0.04394 0.04477 Eigenvalues --- 0.05029 0.05702 0.05897 0.06471 0.06719 Eigenvalues --- 0.08000 0.08200 0.08815 0.08929 0.10918 Eigenvalues --- 0.11451 0.12094 0.12810 0.14176 0.15656 Eigenvalues --- 0.15807 0.16504 0.17227 0.17905 0.18040 Eigenvalues --- 0.23972 0.24271 0.26159 0.26210 0.27636 Eigenvalues --- 0.28128 0.29046 0.29249 0.29450 0.29875 Eigenvalues --- 0.31159 0.31182 0.31534 0.33057 0.33932 Eigenvalues --- 0.34018 0.34654 0.40963 0.42288 0.44403 Eigenvalues --- 0.50619 0.94878 0.96079 Eigenvectors required to have negative eigenvalues: R9 R4 R10 R14 R15 1 -0.39338 -0.38655 -0.22461 -0.21234 -0.20448 R5 D115 D99 D118 D95 1 -0.16636 0.16088 -0.14291 -0.14119 -0.14035 RFO step: Lambda0=4.302214732D-05 Lambda=-6.74737177D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.02364401 RMS(Int)= 0.00053955 Iteration 2 RMS(Cart)= 0.00047568 RMS(Int)= 0.00020366 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63021 0.00185 0.00000 0.02537 0.02531 2.65552 R2 2.08274 -0.00009 0.00000 0.00320 0.00331 2.08606 R3 2.81299 0.00176 0.00000 0.01624 0.01634 2.82933 R4 4.08026 0.00130 0.00000 -0.03244 -0.03260 4.04766 R5 4.53066 0.00109 0.00000 -0.08096 -0.08095 4.44971 R6 2.62491 0.00318 0.00000 0.02180 0.02183 2.64674 R7 2.08149 0.00024 0.00000 0.00056 0.00129 2.08278 R8 2.81085 0.00193 0.00000 0.01430 0.01441 2.82526 R9 4.14503 0.00034 0.00000 0.04996 0.05035 4.19538 R10 4.60211 0.00024 0.00000 0.16381 0.16358 4.76569 R11 2.63801 0.00393 0.00000 0.01692 0.01689 2.65490 R12 2.07639 0.00073 0.00000 0.00348 0.00348 2.07986 R13 2.07679 0.00039 0.00000 0.00120 0.00120 2.07799 R14 4.82889 0.00075 0.00000 -0.02328 -0.02341 4.80548 R15 4.86731 0.00043 0.00000 -0.07362 -0.07431 4.79300 R16 2.12300 0.00077 0.00000 0.00230 0.00235 2.12535 R17 2.12727 0.00040 0.00000 0.00290 0.00290 2.13016 R18 2.86867 0.00425 0.00000 0.03000 0.03014 2.89881 R19 4.56807 0.00027 0.00000 0.03383 0.03391 4.60199 R20 2.12666 0.00053 0.00000 0.00425 0.00425 2.13091 R21 2.12273 0.00083 0.00000 -0.00035 -0.00013 2.12260 R22 4.54588 0.00029 0.00000 0.16268 0.16277 4.70865 R23 2.66097 0.00285 0.00000 0.00801 0.00799 2.66897 R24 2.65992 0.00281 0.00000 0.00984 0.00967 2.66959 R25 2.80773 0.00200 0.00000 0.00987 0.00982 2.81754 R26 2.30442 0.00294 0.00000 0.00408 0.00408 2.30850 R27 2.81160 0.00208 0.00000 0.00949 0.00938 2.82098 R28 2.30417 0.00303 0.00000 0.00404 0.00404 2.30821 R29 2.65284 0.00529 0.00000 0.02340 0.02339 2.67623 R30 2.06249 0.00052 0.00000 0.00598 0.00637 2.06886 R31 2.06373 0.00042 0.00000 0.00352 0.00360 2.06733 A1 2.10219 -0.00006 0.00000 0.00171 0.00142 2.10361 A2 2.08930 0.00007 0.00000 -0.00880 -0.00891 2.08039 A3 1.62399 0.00003 0.00000 0.00727 0.00747 1.63146 A4 1.45043 0.00013 0.00000 0.00174 0.00170 1.45213 A5 2.01789 0.00019 0.00000 -0.00388 -0.00390 2.01399 A6 1.42035 -0.00030 0.00000 -0.00103 -0.00096 1.41939 A7 1.74212 -0.00032 0.00000 0.01748 0.01739 1.75951 A8 2.20764 -0.00036 0.00000 0.02759 0.02754 2.23518 A9 2.10461 0.00006 0.00000 0.01333 0.01220 2.11681 A10 2.09491 -0.00018 0.00000 -0.00765 -0.00777 2.08714 A11 1.61503 -0.00005 0.00000 -0.00432 -0.00420 1.61083 A12 1.44393 0.00001 0.00000 0.00572 0.00583 1.44976 A13 2.02330 0.00016 0.00000 0.01360 0.01335 2.03665 A14 1.41569 -0.00011 0.00000 -0.05564 -0.05515 1.36054 A15 1.72734 -0.00005 0.00000 0.01933 0.01918 1.74651 A16 2.18506 0.00005 0.00000 0.00332 0.00295 2.18801 A17 2.06205 -0.00002 0.00000 -0.00187 -0.00183 2.06021 A18 2.10906 -0.00004 0.00000 0.00469 0.00432 2.11338 A19 2.10000 0.00006 0.00000 0.00311 0.00271 2.10270 A20 2.06135 0.00003 0.00000 -0.00113 -0.00132 2.06003 A21 2.11029 -0.00007 0.00000 0.00473 0.00427 2.11456 A22 2.10261 -0.00003 0.00000 0.00262 0.00217 2.10477 A23 1.91813 0.00012 0.00000 0.01029 0.01037 1.92850 A24 1.87650 -0.00031 0.00000 -0.00503 -0.00510 1.87141 A25 1.98154 0.00027 0.00000 -0.00301 -0.00298 1.97857 A26 1.85583 -0.00001 0.00000 -0.00124 -0.00115 1.85467 A27 1.92304 -0.00029 0.00000 -0.00722 -0.00734 1.91570 A28 1.90394 0.00020 0.00000 0.00637 0.00640 1.91034 A29 1.86988 0.00018 0.00000 -0.01344 -0.01367 1.85621 A30 1.98191 -0.00004 0.00000 -0.00078 -0.00104 1.98087 A31 1.87197 0.00010 0.00000 -0.01127 -0.01123 1.86074 A32 1.92817 -0.00027 0.00000 0.01073 0.01073 1.93890 A33 1.90717 -0.00004 0.00000 -0.00807 -0.00811 1.89906 A34 1.90877 0.00045 0.00000 0.00207 0.00222 1.91099 A35 1.86163 -0.00023 0.00000 0.00737 0.00734 1.86897 A36 1.88383 0.00010 0.00000 -0.04073 -0.04036 1.84347 A37 1.87990 0.00129 0.00000 0.00965 0.00955 1.88945 A38 1.53105 -0.00013 0.00000 0.00823 0.00833 1.53938 A39 1.60628 0.00015 0.00000 0.00558 0.00535 1.61163 A40 1.56847 -0.00001 0.00000 -0.02763 -0.02759 1.54088 A41 1.90415 -0.00068 0.00000 -0.00521 -0.00521 1.89894 A42 2.02528 0.00065 0.00000 0.00584 0.00572 2.03100 A43 2.35375 0.00003 0.00000 -0.00060 -0.00067 2.35308 A44 1.54380 -0.00004 0.00000 0.00536 0.00527 1.54906 A45 1.59982 0.00017 0.00000 0.00536 0.00528 1.60510 A46 1.55950 0.00009 0.00000 -0.00912 -0.00903 1.55046 A47 1.90498 -0.00064 0.00000 -0.00416 -0.00423 1.90076 A48 2.02501 0.00070 0.00000 0.00289 0.00295 2.02796 A49 2.35318 -0.00006 0.00000 0.00127 0.00128 2.35446 A50 1.74175 -0.00025 0.00000 -0.00782 -0.00789 1.73386 A51 1.86894 0.00014 0.00000 -0.01936 -0.01922 1.84973 A52 1.56641 -0.00021 0.00000 -0.01220 -0.01211 1.55430 A53 2.30700 0.00015 0.00000 -0.00818 -0.00874 2.29826 A54 1.29888 -0.00020 0.00000 0.05051 0.05096 1.34984 A55 1.86958 0.00007 0.00000 0.00121 0.00094 1.87052 A56 2.10207 -0.00004 0.00000 -0.01759 -0.01806 2.08401 A57 2.20190 0.00009 0.00000 -0.00485 -0.00510 2.19680 A58 1.75077 -0.00024 0.00000 -0.00639 -0.00646 1.74431 A59 1.88070 0.00000 0.00000 0.02026 0.02013 1.90083 A60 1.57484 -0.00014 0.00000 -0.00834 -0.00840 1.56644 A61 2.32211 -0.00008 0.00000 0.02310 0.02303 2.34514 A62 1.28907 -0.00019 0.00000 -0.02613 -0.02584 1.26323 A63 1.86577 -0.00003 0.00000 -0.00111 -0.00100 1.86478 A64 2.10434 -0.00013 0.00000 0.00955 0.00930 2.11364 A65 2.19776 0.00034 0.00000 0.00055 0.00056 2.19832 D1 -2.96841 0.00053 0.00000 -0.00139 -0.00134 -2.96975 D2 0.03049 0.00000 0.00000 0.04806 0.04804 0.07853 D3 0.59396 -0.00005 0.00000 0.02931 0.02928 0.62324 D4 -2.69033 -0.00059 0.00000 0.07875 0.07866 -2.61167 D5 -1.20577 0.00029 0.00000 0.00622 0.00632 -1.19945 D6 1.79313 -0.00025 0.00000 0.05567 0.05570 1.84883 D7 -1.64638 0.00027 0.00000 -0.00198 -0.00179 -1.64818 D8 1.35252 -0.00026 0.00000 0.04746 0.04759 1.40010 D9 -2.74250 0.00011 0.00000 -0.00962 -0.00942 -2.75192 D10 1.52780 0.00023 0.00000 -0.01074 -0.01062 1.51718 D11 -0.57989 0.00002 0.00000 -0.01337 -0.01328 -0.59317 D12 0.80030 -0.00039 0.00000 0.01827 0.01836 0.81865 D13 -1.21259 -0.00026 0.00000 0.01714 0.01716 -1.19543 D14 2.96290 -0.00048 0.00000 0.01451 0.01450 2.97740 D15 -1.01016 -0.00003 0.00000 0.00721 0.00742 -1.00274 D16 -3.02304 0.00010 0.00000 0.00609 0.00622 -3.01683 D17 1.15245 -0.00011 0.00000 0.00346 0.00356 1.15601 D18 -0.91894 0.00008 0.00000 0.00644 0.00643 -0.91252 D19 -2.93183 0.00021 0.00000 0.00532 0.00523 -2.92660 D20 1.24366 -0.00001 0.00000 0.00269 0.00257 1.24623 D21 2.97998 -0.00004 0.00000 -0.00017 -0.00001 2.97997 D22 1.03175 0.00009 0.00000 -0.00283 -0.00267 1.02908 D23 0.87066 -0.00007 0.00000 0.00429 0.00431 0.87497 D24 -1.07757 0.00007 0.00000 0.00163 0.00165 -1.07592 D25 2.93109 0.00011 0.00000 -0.07580 -0.07585 2.85524 D26 -0.04460 0.00011 0.00000 -0.11643 -0.11645 -0.16105 D27 -0.59155 0.00025 0.00000 -0.01449 -0.01439 -0.60594 D28 2.71594 0.00025 0.00000 -0.05512 -0.05498 2.66096 D29 1.18657 0.00013 0.00000 0.00421 0.00412 1.19070 D30 -1.78912 0.00013 0.00000 -0.03642 -0.03647 -1.82559 D31 1.61948 0.00026 0.00000 -0.00904 -0.00939 1.61009 D32 -1.35621 0.00026 0.00000 -0.04967 -0.04999 -1.40620 D33 0.55486 -0.00020 0.00000 0.02799 0.02793 0.58279 D34 -1.55398 -0.00020 0.00000 0.04642 0.04635 -1.50763 D35 2.70671 0.00016 0.00000 0.03837 0.03839 2.74509 D36 -2.95069 -0.00008 0.00000 0.08677 0.08666 -2.86403 D37 1.22365 -0.00008 0.00000 0.10520 0.10508 1.32873 D38 -0.79885 0.00027 0.00000 0.09715 0.09712 -0.70173 D39 -1.15937 -0.00007 0.00000 0.02321 0.02328 -1.13609 D40 3.01497 -0.00007 0.00000 0.04164 0.04170 3.05668 D41 0.99247 0.00029 0.00000 0.03359 0.03375 1.02622 D42 -1.24683 -0.00009 0.00000 0.02381 0.02401 -1.22282 D43 2.92752 -0.00008 0.00000 0.04224 0.04243 2.96995 D44 0.90501 0.00027 0.00000 0.03419 0.03447 0.93948 D45 -2.98456 0.00011 0.00000 0.00303 0.00323 -2.98133 D46 -1.03954 0.00013 0.00000 -0.00469 -0.00447 -1.04401 D47 -0.87378 -0.00010 0.00000 -0.00288 -0.00281 -0.87659 D48 1.07124 -0.00008 0.00000 -0.01059 -0.01051 1.06074 D49 0.00377 -0.00011 0.00000 -0.01441 -0.01449 -0.01073 D50 -2.99578 0.00043 0.00000 -0.06381 -0.06377 -3.05955 D51 2.98036 -0.00012 0.00000 0.02617 0.02600 3.00636 D52 -0.01919 0.00042 0.00000 -0.02324 -0.02327 -0.04246 D53 0.74438 0.00002 0.00000 -0.03141 -0.03122 0.71316 D54 2.77034 -0.00029 0.00000 -0.03283 -0.03262 2.73771 D55 -1.45191 -0.00021 0.00000 -0.02978 -0.02954 -1.48145 D56 0.01767 -0.00007 0.00000 -0.01265 -0.01270 0.00497 D57 2.10660 0.00001 0.00000 -0.03313 -0.03315 2.07345 D58 -2.14476 -0.00003 0.00000 -0.02767 -0.02769 -2.17245 D59 2.17760 0.00007 0.00000 -0.00688 -0.00690 2.17070 D60 -2.01666 0.00014 0.00000 -0.02736 -0.02735 -2.04401 D61 0.01517 0.00010 0.00000 -0.02190 -0.02189 -0.00672 D62 -2.07451 0.00001 0.00000 -0.00877 -0.00877 -2.08328 D63 0.01442 0.00008 0.00000 -0.02926 -0.02922 -0.01480 D64 2.04625 0.00004 0.00000 -0.02380 -0.02376 2.02249 D65 1.82472 -0.00052 0.00000 0.02079 0.02070 1.84542 D66 -0.07970 0.00013 0.00000 0.02494 0.02488 -0.05483 D67 -2.43291 0.00018 0.00000 0.02387 0.02381 -2.40909 D68 -0.73362 -0.00010 0.00000 -0.01253 -0.01230 -0.74592 D69 1.46008 -0.00001 0.00000 -0.00453 -0.00442 1.45567 D70 -2.76257 0.00005 0.00000 -0.00887 -0.00875 -2.77132 D71 -1.85104 0.00086 0.00000 0.01752 0.01730 -1.83374 D72 0.05210 0.00017 0.00000 0.01234 0.01219 0.06430 D73 2.40637 0.00020 0.00000 0.01060 0.01056 2.41693 D74 1.61642 -0.00007 0.00000 -0.01428 -0.01464 1.60178 D75 0.02182 -0.00020 0.00000 -0.02320 -0.02329 -0.00147 D76 -3.11799 -0.00017 0.00000 -0.04134 -0.04162 3.12358 D77 -1.61963 0.00013 0.00000 0.00640 0.00661 -1.61301 D78 -0.02747 0.00032 0.00000 0.01402 0.01408 -0.01340 D79 3.11853 0.00008 0.00000 0.01405 0.01421 3.13274 D80 0.39598 0.00019 0.00000 -0.01037 -0.01026 0.38572 D81 0.79942 0.00021 0.00000 -0.00028 -0.00082 0.79860 D82 -1.54855 0.00011 0.00000 0.01347 0.01348 -1.53507 D83 2.05071 -0.00015 0.00000 0.05509 0.05472 2.10544 D84 1.93698 0.00009 0.00000 0.00013 0.00023 1.93721 D85 2.34042 0.00011 0.00000 0.01022 0.00967 2.35009 D86 -0.00754 0.00001 0.00000 0.02398 0.02396 0.01642 D87 -2.69147 -0.00025 0.00000 0.06560 0.06521 -2.62626 D88 -1.20687 0.00005 0.00000 0.02313 0.02339 -1.18348 D89 -0.80343 0.00007 0.00000 0.03322 0.03283 -0.77060 D90 3.13179 -0.00003 0.00000 0.04697 0.04712 -3.10427 D91 0.44787 -0.00030 0.00000 0.08859 0.08837 0.53624 D92 -0.38465 -0.00022 0.00000 -0.01099 -0.01098 -0.39563 D93 -0.79179 -0.00017 0.00000 -0.01298 -0.01304 -0.80483 D94 1.57513 -0.00033 0.00000 0.00823 0.00810 1.58323 D95 -2.03632 0.00012 0.00000 0.02485 0.02490 -2.01143 D96 -1.93694 -0.00023 0.00000 -0.01843 -0.01825 -1.95519 D97 -2.34407 -0.00018 0.00000 -0.02043 -0.02032 -2.36439 D98 0.02284 -0.00033 0.00000 0.00079 0.00082 0.02367 D99 2.69458 0.00011 0.00000 0.01741 0.01762 2.71219 D100 1.19907 0.00008 0.00000 -0.01848 -0.01842 1.18065 D101 0.79193 0.00013 0.00000 -0.02047 -0.02048 0.77145 D102 -3.12434 -0.00003 0.00000 0.00075 0.00066 -3.12368 D103 -0.45261 0.00041 0.00000 0.01736 0.01745 -0.43515 D104 0.00440 0.00009 0.00000 0.00231 0.00218 0.00658 D105 0.00006 0.00009 0.00000 0.00179 0.00168 0.00174 D106 -1.86453 0.00038 0.00000 0.00157 0.00150 -1.86303 D107 1.77930 0.00007 0.00000 -0.01929 -0.01934 1.75995 D108 0.01269 0.00005 0.00000 0.00744 0.00757 0.02027 D109 0.00836 0.00004 0.00000 0.00692 0.00707 0.01543 D110 -1.85624 0.00033 0.00000 0.00670 0.00689 -1.84935 D111 1.78759 0.00003 0.00000 -0.01415 -0.01395 1.77364 D112 1.85990 -0.00010 0.00000 -0.01393 -0.01406 1.84584 D113 1.85557 -0.00011 0.00000 -0.01445 -0.01456 1.84100 D114 -0.00903 0.00018 0.00000 -0.01467 -0.01474 -0.02377 D115 -2.64839 -0.00012 0.00000 -0.03553 -0.03558 -2.68397 D116 -1.77307 0.00014 0.00000 -0.06279 -0.06296 -1.83602 D117 -1.77740 0.00014 0.00000 -0.06331 -0.06346 -1.84086 D118 2.64119 0.00043 0.00000 -0.06353 -0.06364 2.57755 D119 0.00183 0.00012 0.00000 -0.08438 -0.08448 -0.08265 Item Value Threshold Converged? Maximum Force 0.005293 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.127668 0.001800 NO RMS Displacement 0.023590 0.001200 NO Predicted change in Energy=-3.223236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362161 1.355135 0.118067 2 6 0 1.401055 -1.368194 0.148730 3 6 0 2.331647 -0.707388 -0.663062 4 6 0 2.317682 0.697405 -0.675071 5 1 0 1.204796 2.443305 0.019567 6 1 0 1.177243 -2.438250 0.008585 7 1 0 2.973911 -1.265231 -1.361392 8 1 0 2.976697 1.257867 -1.353866 9 6 0 0.984484 0.769126 1.443062 10 1 0 -0.027750 1.140062 1.763547 11 1 0 1.719336 1.160711 2.202872 12 6 0 1.003234 -0.764679 1.457438 13 1 0 1.761545 -1.111887 2.216359 14 1 0 0.002042 -1.148610 1.791890 15 8 0 -2.082278 -0.005025 0.265427 16 6 0 -1.431376 -1.149267 -0.246229 17 6 0 -1.421844 1.139912 -0.233206 18 6 0 -0.301781 -0.711235 -1.115230 19 8 0 -1.874399 -2.230419 0.110366 20 6 0 -0.281089 0.704626 -1.092073 21 8 0 -1.876610 2.218906 0.114509 22 1 0 0.008112 -1.343659 -1.953427 23 1 0 0.114090 1.354198 -1.878644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723779 0.000000 3 C 2.409163 1.400596 0.000000 4 C 1.405240 2.405317 1.404913 0.000000 5 H 1.103893 3.818734 3.415062 2.183852 0.000000 6 H 3.799467 1.102158 2.186239 3.405924 4.881645 7 H 3.413628 2.182875 1.100617 2.180278 4.334750 8 H 2.186955 3.411251 2.180717 1.099627 2.535985 9 C 1.497217 2.533172 2.903566 2.503807 2.208563 10 H 2.164651 3.307637 3.855938 3.412310 2.501815 11 H 2.124097 3.273555 3.475385 2.975774 2.583916 12 C 2.533052 1.495061 2.502894 2.900527 3.521259 13 H 3.263209 2.114412 2.963056 3.455892 4.216071 14 H 3.304595 2.169200 3.412993 3.854330 4.182057 15 O 3.706200 3.742387 4.564881 4.553855 4.106047 16 C 3.769429 2.868203 3.811738 4.201136 4.463925 17 C 2.814321 3.795422 4.205471 3.791453 2.943122 18 C 2.925681 2.220099 2.671968 3.006591 3.675413 19 O 4.830278 3.387256 4.539674 5.173259 5.597624 20 C 2.141932 2.943770 3.000704 2.632025 2.542952 21 O 3.351977 4.859171 5.184326 4.531058 3.091024 22 H 3.661697 2.521895 2.732891 3.336802 4.434621 23 H 2.354684 3.630143 3.262719 2.595339 2.445199 6 7 8 9 10 6 H 0.000000 7 H 2.545747 0.000000 8 H 4.330772 2.523111 0.000000 9 C 3.518826 3.995171 3.468513 0.000000 10 H 4.163678 4.955870 4.331148 1.124688 0.000000 11 H 4.249857 4.490338 3.773696 1.127235 1.801594 12 C 2.220426 3.475618 3.986060 1.533987 2.187389 13 H 2.641006 3.780694 4.454080 2.177159 2.911681 14 H 2.494883 4.334604 4.953331 2.182794 2.289042 15 O 4.075663 5.458911 5.459875 3.375080 2.788669 16 C 2.920839 4.545722 5.143176 3.517146 3.354161 17 C 4.429103 5.136164 4.540590 2.955973 2.435267 18 C 2.536347 3.331315 3.831804 3.223477 3.433621 19 O 3.060404 5.157884 6.151849 4.352766 4.183691 20 C 3.635361 3.814170 3.314782 2.834210 2.899716 21 O 5.570129 6.151833 5.160844 3.471711 2.702132 22 H 2.532684 3.025329 3.992481 4.117439 4.470577 23 H 4.367447 3.912484 2.911904 3.483336 3.651237 11 12 13 14 15 11 H 0.000000 12 C 2.185315 0.000000 13 H 2.273030 1.127631 0.000000 14 H 2.907056 1.123231 1.810353 0.000000 15 O 4.423223 3.393869 4.450422 2.825290 0.000000 16 C 4.610974 2.996283 4.032429 2.491709 1.412357 17 C 3.975164 3.516639 4.604882 3.371320 1.412689 18 C 4.312644 2.885228 3.939203 2.955495 2.361169 19 O 5.365938 3.499110 4.348151 2.742055 2.240454 20 C 3.881543 3.210662 4.291596 3.439751 2.364465 21 O 4.290905 4.358754 5.361728 4.205129 2.238515 22 H 5.145385 3.599928 4.529389 3.750397 3.329413 23 H 4.390106 4.050884 5.056158 4.444033 3.356869 16 17 18 19 20 16 C 0.000000 17 C 2.289235 0.000000 18 C 1.490980 2.336504 0.000000 19 O 1.221606 3.417891 2.506618 0.000000 20 C 2.339985 1.492799 1.416201 3.549505 0.000000 21 O 3.416570 1.221453 3.546557 4.449328 2.508898 22 H 2.241527 3.342463 1.094792 2.930774 2.240768 23 H 3.364607 2.261079 2.240929 4.556285 1.093986 21 22 23 21 O 0.000000 22 H 4.529946 0.000000 23 H 2.946738 2.700973 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 -1.351204 -1.358727 0.109787 2 6 0 -1.390718 1.364527 0.145787 3 6 0 -2.319312 0.705157 -0.669452 4 6 0 -2.305036 -0.699606 -0.684229 5 1 0 -1.193393 -2.446668 0.009481 6 1 0 -1.166801 2.434905 0.008289 7 1 0 -2.960085 1.264264 -1.368141 8 1 0 -2.962379 -1.258844 -1.365649 9 6 0 -0.976686 -0.775285 1.436810 10 1 0 0.034885 -1.146659 1.758877 11 1 0 -1.713199 -1.168529 2.194151 12 6 0 -0.995778 0.758484 1.454199 13 1 0 -1.755899 1.104029 2.212069 14 1 0 0.004567 1.141946 1.791711 15 8 0 2.092613 0.001817 0.267759 16 6 0 1.442656 1.146947 -0.243108 17 6 0 1.433556 -1.142254 -0.234669 18 6 0 0.315145 0.710425 -1.115569 19 8 0 1.884641 2.227475 0.116656 20 6 0 0.294686 -0.705483 -1.095281 21 8 0 1.887741 -2.221850 0.111938 22 1 0 0.007047 1.344458 -1.953213 23 1 0 -0.098557 -1.353564 -1.884050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104943 0.8722266 0.6696733 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1958613915 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.482672418831E-01 A.U. after 15 cycles Convg = 0.4094D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005506386 -0.007427296 0.000606276 2 6 -0.004652306 0.008510913 -0.006781986 3 6 -0.004854636 0.006645396 0.005950394 4 6 -0.002375345 -0.006955643 0.010383709 5 1 0.000292048 -0.001478415 -0.000484715 6 1 0.003384579 0.000164839 0.002135920 7 1 -0.002345922 0.000768024 -0.000176084 8 1 -0.003101932 -0.000552707 -0.001551860 9 6 0.000855694 -0.005525846 -0.005229278 10 1 0.000832410 -0.000273446 -0.001018642 11 1 -0.000638644 -0.001348644 -0.001063030 12 6 0.003302659 0.006362655 -0.004824233 13 1 -0.001659427 0.000191393 -0.000248191 14 1 0.000626725 -0.000765822 -0.001425234 15 8 0.001572276 0.000683199 -0.001197936 16 6 0.003461702 0.003868374 0.000379469 17 6 0.001440330 -0.003505328 0.000246159 18 6 -0.001224906 0.004760134 0.002871719 19 8 0.000197304 0.003332753 -0.001162325 20 6 -0.001161460 -0.004609315 0.001623560 21 8 0.000904304 -0.003054671 -0.001089302 22 1 0.003300884 0.001090915 0.003536911 23 1 -0.003662723 -0.000881462 -0.001481300 ------------------------------------------------------------------- Cartesian Forces: Max 0.010383709 RMS 0.003490276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011022926 RMS 0.001940489 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07461 0.00326 0.00445 0.01413 0.01629 Eigenvalues --- 0.01774 0.01896 0.01953 0.02171 0.02242 Eigenvalues --- 0.02365 0.02569 0.02707 0.02956 0.03090 Eigenvalues --- 0.03198 0.03580 0.03766 0.04415 0.04478 Eigenvalues --- 0.05031 0.05711 0.05870 0.06480 0.06697 Eigenvalues --- 0.07943 0.08132 0.08716 0.08854 0.10873 Eigenvalues --- 0.11408 0.12009 0.12873 0.14109 0.15800 Eigenvalues --- 0.15903 0.16532 0.17229 0.17886 0.18043 Eigenvalues --- 0.23991 0.24360 0.26192 0.26350 0.27734 Eigenvalues --- 0.28257 0.29010 0.29265 0.29525 0.29901 Eigenvalues --- 0.31164 0.31184 0.31549 0.33135 0.33932 Eigenvalues --- 0.34018 0.34648 0.41859 0.42349 0.44412 Eigenvalues --- 0.51278 0.94878 0.96160 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R10 R15 1 0.39045 0.38962 0.21425 0.21289 0.20971 R5 D115 D118 D99 D95 1 0.17260 -0.15693 0.14533 0.14078 0.13841 RFO step: Lambda0=1.230776580D-06 Lambda=-3.46333183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01881353 RMS(Int)= 0.00039380 Iteration 2 RMS(Cart)= 0.00034151 RMS(Int)= 0.00016151 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65552 -0.01035 0.00000 -0.01870 -0.01871 2.63681 R2 2.08606 -0.00023 0.00000 -0.00283 -0.00277 2.08329 R3 2.82933 -0.00673 0.00000 -0.01318 -0.01306 2.81627 R4 4.04766 -0.00016 0.00000 0.04429 0.04417 4.09184 R5 4.44971 0.00149 0.00000 0.08918 0.08921 4.53892 R6 2.64674 -0.00985 0.00000 -0.01241 -0.01240 2.63434 R7 2.08278 -0.00042 0.00000 -0.00062 -0.00009 2.08269 R8 2.82526 -0.00650 0.00000 -0.00955 -0.00952 2.81573 R9 4.19538 -0.00238 0.00000 -0.07233 -0.07208 4.12330 R10 4.76569 -0.00268 0.00000 -0.14060 -0.14070 4.62499 R11 2.65490 -0.01102 0.00000 -0.01389 -0.01389 2.64101 R12 2.07986 -0.00165 0.00000 -0.00191 -0.00191 2.07795 R13 2.07799 -0.00118 0.00000 -0.00033 -0.00033 2.07766 R14 4.80548 -0.00113 0.00000 0.03196 0.03191 4.83739 R15 4.79300 -0.00090 0.00000 0.03828 0.03784 4.83084 R16 2.12535 -0.00123 0.00000 -0.00151 -0.00147 2.12388 R17 2.13016 -0.00160 0.00000 -0.00214 -0.00214 2.12802 R18 2.89881 -0.00956 0.00000 -0.02013 -0.02009 2.87872 R19 4.60199 -0.00087 0.00000 -0.02911 -0.02905 4.57294 R20 2.13091 -0.00134 0.00000 -0.00274 -0.00274 2.12818 R21 2.12260 -0.00133 0.00000 0.00037 0.00046 2.12306 R22 4.70865 -0.00165 0.00000 -0.12488 -0.12487 4.58378 R23 2.66897 -0.00369 0.00000 -0.00498 -0.00496 2.66401 R24 2.66959 -0.00471 0.00000 -0.00582 -0.00592 2.66367 R25 2.81754 -0.00467 0.00000 -0.00500 -0.00499 2.81255 R26 2.30850 -0.00336 0.00000 -0.00208 -0.00208 2.30642 R27 2.82098 -0.00431 0.00000 -0.00803 -0.00813 2.81285 R28 2.30821 -0.00335 0.00000 -0.00180 -0.00180 2.30642 R29 2.67623 -0.01026 0.00000 -0.01157 -0.01155 2.66468 R30 2.06886 -0.00145 0.00000 -0.00376 -0.00364 2.06522 R31 2.06733 -0.00170 0.00000 -0.00274 -0.00270 2.06463 A1 2.10361 0.00014 0.00000 -0.00094 -0.00127 2.10235 A2 2.08039 -0.00077 0.00000 0.00703 0.00694 2.08733 A3 1.63146 -0.00014 0.00000 -0.00700 -0.00685 1.62461 A4 1.45213 0.00046 0.00000 0.00038 0.00029 1.45242 A5 2.01399 0.00060 0.00000 0.00664 0.00656 2.02056 A6 1.41939 -0.00044 0.00000 -0.00084 -0.00078 1.41861 A7 1.75951 0.00072 0.00000 -0.01892 -0.01895 1.74056 A8 2.23518 0.00014 0.00000 -0.02989 -0.02986 2.20532 A9 2.11681 0.00010 0.00000 -0.01015 -0.01118 2.10563 A10 2.08714 -0.00070 0.00000 0.00287 0.00271 2.08985 A11 1.61083 -0.00028 0.00000 0.00748 0.00756 1.61839 A12 1.44976 -0.00023 0.00000 -0.00151 -0.00154 1.44823 A13 2.03665 0.00018 0.00000 -0.01015 -0.01074 2.02591 A14 1.36054 0.00083 0.00000 0.04631 0.04656 1.40710 A15 1.74651 0.00090 0.00000 -0.00870 -0.00885 1.73767 A16 2.18801 0.00088 0.00000 0.00574 0.00572 2.19372 A17 2.06021 0.00090 0.00000 0.00131 0.00150 2.06171 A18 2.11338 -0.00077 0.00000 -0.00524 -0.00555 2.10782 A19 2.10270 -0.00014 0.00000 0.00032 -0.00003 2.10267 A20 2.06003 0.00104 0.00000 0.00199 0.00180 2.06183 A21 2.11456 -0.00092 0.00000 -0.00561 -0.00629 2.10827 A22 2.10477 -0.00020 0.00000 -0.00125 -0.00195 2.10282 A23 1.92850 -0.00004 0.00000 -0.00451 -0.00442 1.92407 A24 1.87141 0.00008 0.00000 0.00142 0.00135 1.87276 A25 1.97857 0.00001 0.00000 0.00215 0.00219 1.98076 A26 1.85467 0.00014 0.00000 0.00102 0.00107 1.85575 A27 1.91570 0.00039 0.00000 0.00370 0.00355 1.91925 A28 1.91034 -0.00059 0.00000 -0.00395 -0.00391 1.90643 A29 1.85621 -0.00021 0.00000 0.01113 0.01101 1.86722 A30 1.98087 -0.00046 0.00000 0.00104 0.00097 1.98183 A31 1.86074 0.00044 0.00000 0.01102 0.01096 1.87170 A32 1.93890 0.00003 0.00000 -0.01471 -0.01470 1.92420 A33 1.89906 -0.00017 0.00000 0.00498 0.00498 1.90404 A34 1.91099 0.00055 0.00000 0.00704 0.00708 1.91806 A35 1.86897 -0.00039 0.00000 -0.00962 -0.00963 1.85934 A36 1.84347 -0.00064 0.00000 0.02696 0.02714 1.87061 A37 1.88945 -0.00244 0.00000 -0.00548 -0.00550 1.88395 A38 1.53938 0.00058 0.00000 -0.00110 -0.00110 1.53828 A39 1.61163 -0.00014 0.00000 -0.00700 -0.00709 1.60454 A40 1.54088 -0.00023 0.00000 0.02200 0.02204 1.56292 A41 1.89894 0.00089 0.00000 0.00388 0.00385 1.90279 A42 2.03100 -0.00113 0.00000 -0.00396 -0.00409 2.02691 A43 2.35308 0.00025 0.00000 0.00040 0.00041 2.35348 A44 1.54906 0.00009 0.00000 -0.00090 -0.00091 1.54815 A45 1.60510 -0.00032 0.00000 -0.00169 -0.00176 1.60335 A46 1.55046 0.00019 0.00000 0.00995 0.00999 1.56046 A47 1.90076 0.00072 0.00000 0.00248 0.00243 1.90318 A48 2.02796 -0.00064 0.00000 -0.00135 -0.00132 2.02664 A49 2.35446 -0.00008 0.00000 -0.00109 -0.00110 2.35335 A50 1.73386 0.00006 0.00000 0.00914 0.00910 1.74296 A51 1.84973 -0.00004 0.00000 0.01962 0.01977 1.86949 A52 1.55430 0.00024 0.00000 0.01160 0.01166 1.56595 A53 2.29826 -0.00006 0.00000 0.01412 0.01367 2.31193 A54 1.34984 0.00014 0.00000 -0.03332 -0.03302 1.31681 A55 1.87052 0.00020 0.00000 -0.00258 -0.00279 1.86773 A56 2.08401 0.00052 0.00000 0.01312 0.01305 2.09706 A57 2.19680 -0.00076 0.00000 -0.00139 -0.00124 2.19556 A58 1.74431 0.00000 0.00000 0.00342 0.00340 1.74771 A59 1.90083 -0.00124 0.00000 -0.01999 -0.02010 1.88073 A60 1.56644 0.00014 0.00000 0.00672 0.00670 1.57314 A61 2.34514 -0.00114 0.00000 -0.02354 -0.02361 2.32153 A62 1.26323 0.00080 0.00000 0.02378 0.02402 1.28726 A63 1.86478 0.00064 0.00000 0.00214 0.00220 1.86698 A64 2.11364 -0.00062 0.00000 -0.00907 -0.00926 2.10438 A65 2.19832 -0.00013 0.00000 0.00022 0.00028 2.19861 D1 -2.96975 0.00018 0.00000 0.01372 0.01372 -2.95603 D2 0.07853 -0.00084 0.00000 -0.04568 -0.04567 0.03286 D3 0.62324 0.00012 0.00000 -0.01984 -0.01984 0.60340 D4 -2.61167 -0.00090 0.00000 -0.07924 -0.07923 -2.69090 D5 -1.19945 -0.00047 0.00000 0.00488 0.00494 -1.19451 D6 1.84883 -0.00149 0.00000 -0.05452 -0.05446 1.79437 D7 -1.64818 -0.00009 0.00000 0.01321 0.01332 -1.63485 D8 1.40010 -0.00111 0.00000 -0.04618 -0.04607 1.35403 D9 -2.75192 -0.00002 0.00000 0.01195 0.01207 -2.73985 D10 1.51718 -0.00022 0.00000 0.01228 0.01234 1.52952 D11 -0.59317 0.00047 0.00000 0.01493 0.01495 -0.57822 D12 0.81865 0.00001 0.00000 -0.01802 -0.01799 0.80067 D13 -1.19543 -0.00018 0.00000 -0.01768 -0.01771 -1.21315 D14 2.97740 0.00050 0.00000 -0.01504 -0.01511 2.96229 D15 -1.00274 0.00001 0.00000 -0.00566 -0.00550 -1.00824 D16 -3.01683 -0.00018 0.00000 -0.00532 -0.00523 -3.02206 D17 1.15601 0.00050 0.00000 -0.00268 -0.00262 1.15338 D18 -0.91252 0.00003 0.00000 -0.00445 -0.00446 -0.91698 D19 -2.92660 -0.00016 0.00000 -0.00412 -0.00419 -2.93079 D20 1.24623 0.00052 0.00000 -0.00147 -0.00158 1.24465 D21 2.97997 -0.00049 0.00000 -0.00244 -0.00226 2.97770 D22 1.02908 -0.00079 0.00000 0.00020 0.00034 1.02942 D23 0.87497 0.00022 0.00000 -0.00444 -0.00444 0.87053 D24 -1.07592 -0.00009 0.00000 -0.00180 -0.00184 -1.07776 D25 2.85524 0.00152 0.00000 0.07472 0.07461 2.92985 D26 -0.16105 0.00166 0.00000 0.10736 0.10727 -0.05378 D27 -0.60594 -0.00001 0.00000 0.00937 0.00939 -0.59655 D28 2.66096 0.00012 0.00000 0.04202 0.04205 2.70301 D29 1.19070 0.00075 0.00000 0.00418 0.00405 1.19475 D30 -1.82559 0.00088 0.00000 0.03682 0.03671 -1.78888 D31 1.61009 0.00070 0.00000 0.01602 0.01596 1.62604 D32 -1.40620 0.00084 0.00000 0.04866 0.04861 -1.35758 D33 0.58279 -0.00023 0.00000 -0.01289 -0.01291 0.56988 D34 -1.50763 -0.00003 0.00000 -0.02709 -0.02717 -1.53480 D35 2.74509 0.00017 0.00000 -0.01428 -0.01426 2.73083 D36 -2.86403 -0.00170 0.00000 -0.07545 -0.07548 -2.93951 D37 1.32873 -0.00150 0.00000 -0.08964 -0.08973 1.23900 D38 -0.70173 -0.00130 0.00000 -0.07684 -0.07683 -0.77856 D39 -1.13609 -0.00025 0.00000 -0.01725 -0.01721 -1.15330 D40 3.05668 -0.00006 0.00000 -0.03145 -0.03147 3.02521 D41 1.02622 0.00014 0.00000 -0.01864 -0.01856 1.00766 D42 -1.22282 0.00004 0.00000 -0.01753 -0.01739 -1.24021 D43 2.96995 0.00024 0.00000 -0.03173 -0.03165 2.93830 D44 0.93948 0.00043 0.00000 -0.01892 -0.01874 0.92074 D45 -2.98133 0.00058 0.00000 -0.00240 -0.00231 -2.98364 D46 -1.04401 0.00081 0.00000 0.00381 0.00402 -1.03999 D47 -0.87659 -0.00007 0.00000 0.00094 0.00083 -0.87575 D48 1.06074 0.00016 0.00000 0.00716 0.00717 1.06790 D49 -0.01073 -0.00021 0.00000 0.00773 0.00769 -0.00304 D50 -3.05955 0.00084 0.00000 0.06703 0.06713 -2.99242 D51 3.00636 -0.00039 0.00000 -0.02512 -0.02529 2.98107 D52 -0.04246 0.00066 0.00000 0.03417 0.03416 -0.00831 D53 0.71316 0.00035 0.00000 0.02702 0.02714 0.74030 D54 2.73771 0.00050 0.00000 0.02699 0.02709 2.76480 D55 -1.48145 0.00008 0.00000 0.02482 0.02493 -1.45652 D56 0.00497 -0.00021 0.00000 -0.00015 -0.00019 0.00478 D57 2.07345 -0.00006 0.00000 0.01773 0.01768 2.09112 D58 -2.17245 -0.00032 0.00000 0.01296 0.01294 -2.15951 D59 2.17070 0.00005 0.00000 -0.00167 -0.00167 2.16903 D60 -2.04401 0.00019 0.00000 0.01621 0.01620 -2.02782 D61 -0.00672 -0.00007 0.00000 0.01144 0.01146 0.00474 D62 -2.08328 0.00010 0.00000 -0.00060 -0.00061 -2.08388 D63 -0.01480 0.00025 0.00000 0.01728 0.01726 0.00246 D64 2.02249 -0.00002 0.00000 0.01251 0.01252 2.03501 D65 1.84542 0.00071 0.00000 -0.01499 -0.01507 1.83035 D66 -0.05483 -0.00002 0.00000 -0.01746 -0.01750 -0.07232 D67 -2.40909 0.00006 0.00000 -0.01664 -0.01669 -2.42578 D68 -0.74592 -0.00020 0.00000 0.00592 0.00588 -0.74004 D69 1.45567 -0.00038 0.00000 0.00185 0.00173 1.45739 D70 -2.77132 -0.00051 0.00000 0.00612 0.00596 -2.76535 D71 -1.83374 -0.00072 0.00000 -0.00319 -0.00335 -1.83709 D72 0.06430 0.00019 0.00000 0.00079 0.00062 0.06492 D73 2.41693 0.00044 0.00000 0.00182 0.00169 2.41862 D74 1.60178 0.00011 0.00000 0.00802 0.00787 1.60964 D75 -0.00147 0.00008 0.00000 0.01586 0.01583 0.01435 D76 3.12358 0.00021 0.00000 0.03227 0.03212 -3.12749 D77 -1.61301 0.00048 0.00000 -0.00158 -0.00147 -1.61448 D78 -0.01340 0.00017 0.00000 -0.00371 -0.00367 -0.01707 D79 3.13274 0.00020 0.00000 -0.01228 -0.01221 3.12053 D80 0.38572 -0.00083 0.00000 0.00509 0.00530 0.39101 D81 0.79860 -0.00078 0.00000 0.00032 -0.00004 0.79856 D82 -1.53507 -0.00087 0.00000 -0.01903 -0.01895 -1.55402 D83 2.10544 -0.00056 0.00000 -0.03374 -0.03386 2.07158 D84 1.93721 -0.00023 0.00000 0.00168 0.00183 1.93904 D85 2.35009 -0.00018 0.00000 -0.00309 -0.00352 2.34658 D86 0.01642 -0.00027 0.00000 -0.02243 -0.02242 -0.00600 D87 -2.62626 0.00004 0.00000 -0.03715 -0.03733 -2.66359 D88 -1.18348 -0.00038 0.00000 -0.01900 -0.01876 -1.20224 D89 -0.77060 -0.00033 0.00000 -0.02377 -0.02410 -0.79470 D90 -3.10427 -0.00042 0.00000 -0.04311 -0.04301 3.13590 D91 0.53624 -0.00011 0.00000 -0.05783 -0.05792 0.47832 D92 -0.39563 0.00085 0.00000 0.00800 0.00805 -0.38757 D93 -0.80483 0.00068 0.00000 0.01030 0.01031 -0.79452 D94 1.58323 -0.00030 0.00000 -0.01177 -0.01184 1.57139 D95 -2.01143 -0.00050 0.00000 -0.02450 -0.02442 -2.03585 D96 -1.95519 0.00084 0.00000 0.00946 0.00955 -1.94564 D97 -2.36439 0.00067 0.00000 0.01176 0.01180 -2.35259 D98 0.02367 -0.00031 0.00000 -0.01031 -0.01035 0.01332 D99 2.71219 -0.00052 0.00000 -0.02304 -0.02293 2.68927 D100 1.18065 0.00080 0.00000 0.02032 0.02036 1.20101 D101 0.77145 0.00063 0.00000 0.02262 0.02261 0.79406 D102 -3.12368 -0.00034 0.00000 0.00054 0.00046 -3.12321 D103 -0.43515 -0.00055 0.00000 -0.01219 -0.01211 -0.44727 D104 0.00658 0.00001 0.00000 -0.00114 -0.00124 0.00535 D105 0.00174 0.00047 0.00000 0.00067 0.00058 0.00233 D106 -1.86303 0.00023 0.00000 0.00244 0.00237 -1.86066 D107 1.75995 0.00060 0.00000 0.01903 0.01898 1.77894 D108 0.02027 -0.00038 0.00000 -0.00610 -0.00606 0.01421 D109 0.01543 0.00008 0.00000 -0.00429 -0.00424 0.01119 D110 -1.84935 -0.00016 0.00000 -0.00252 -0.00245 -1.85180 D111 1.77364 0.00021 0.00000 0.01408 0.01416 1.78780 D112 1.84584 0.00013 0.00000 0.01590 0.01583 1.86168 D113 1.84100 0.00059 0.00000 0.01771 0.01765 1.85866 D114 -0.02377 0.00036 0.00000 0.01947 0.01944 -0.00433 D115 -2.68397 0.00073 0.00000 0.03607 0.03605 -2.64792 D116 -1.83602 0.00030 0.00000 0.03713 0.03703 -1.79899 D117 -1.84086 0.00076 0.00000 0.03894 0.03885 -1.80201 D118 2.57755 0.00053 0.00000 0.04070 0.04064 2.61819 D119 -0.08265 0.00090 0.00000 0.05730 0.05725 -0.02540 Item Value Threshold Converged? Maximum Force 0.011023 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.100304 0.001800 NO RMS Displacement 0.018858 0.001200 NO Predicted change in Energy=-2.015024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385828 1.355459 0.130660 2 6 0 1.393253 -1.357229 0.140460 3 6 0 2.324892 -0.700864 -0.662384 4 6 0 2.322740 0.696693 -0.666328 5 1 0 1.230510 2.442075 0.028216 6 1 0 1.220805 -2.440184 0.030368 7 1 0 2.938970 -1.259620 -1.383376 8 1 0 2.940938 1.253350 -1.385187 9 6 0 0.987776 0.764632 1.439664 10 1 0 -0.022327 1.148643 1.748526 11 1 0 1.717906 1.137925 2.211457 12 6 0 0.988588 -0.758717 1.443608 13 1 0 1.717870 -1.124707 2.219809 14 1 0 -0.022609 -1.140817 1.749679 15 8 0 -2.071250 -0.005225 0.279248 16 6 0 -1.417922 -1.143916 -0.234451 17 6 0 -1.418045 1.136090 -0.228266 18 6 0 -0.284233 -0.706346 -1.093769 19 8 0 -1.876392 -2.224031 0.101399 20 6 0 -0.281772 0.703724 -1.087086 21 8 0 -1.881395 2.214144 0.107488 22 1 0 0.061191 -1.342301 -1.912669 23 1 0 0.085584 1.348631 -1.888848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712716 0.000000 3 C 2.395668 1.394032 0.000000 4 C 1.395338 2.394461 1.397564 0.000000 5 H 1.102430 3.804443 3.398921 2.172951 0.000000 6 H 3.800552 1.102112 2.173510 3.397004 4.882269 7 H 3.397528 2.172751 1.099605 2.172799 4.314391 8 H 2.174071 3.396770 2.172765 1.099452 2.517208 9 C 1.490306 2.520840 2.890357 2.494383 2.205656 10 H 2.154800 3.296838 3.839610 3.396339 2.490388 11 H 2.118328 3.258868 3.465334 2.973577 2.589383 12 C 2.520193 1.490021 2.494846 2.889638 3.508124 13 H 3.259757 2.117341 2.975761 3.465999 4.214562 14 H 3.291855 2.154317 3.394461 3.835908 4.167835 15 O 3.718189 3.721553 4.549357 4.549060 4.117513 16 C 3.773751 2.844075 3.793162 4.191290 4.465704 17 C 2.835252 3.775711 4.191949 3.791891 2.964156 18 C 2.922220 2.181955 2.644552 2.991242 3.669584 19 O 4.843107 3.382817 4.533673 5.172305 5.606312 20 C 2.165307 2.925765 2.991310 2.638289 2.559836 21 O 3.378258 4.845525 5.175213 4.536100 3.121248 22 H 3.634249 2.447438 2.664395 3.290207 4.410877 23 H 2.401894 3.626261 3.274011 2.631434 2.486284 6 7 8 9 10 6 H 0.000000 7 H 2.518828 0.000000 8 H 4.313333 2.512971 0.000000 9 C 3.508741 3.984258 3.468929 0.000000 10 H 4.168588 4.937391 4.314170 1.123908 0.000000 11 H 4.219849 4.490217 3.800655 1.126100 1.800786 12 C 2.208733 3.470840 3.982733 1.523355 2.180126 13 H 2.602154 3.806866 4.488545 2.170545 2.901468 14 H 2.488064 4.312899 4.933764 2.178927 2.289461 15 O 4.102267 5.425876 5.429216 3.361084 2.772774 16 C 2.951834 4.507319 5.105951 3.497514 3.337022 17 C 4.451983 5.104634 4.511424 2.950923 2.419895 18 C 2.556368 3.283142 3.785110 3.193754 3.404148 19 O 3.105544 5.130533 6.124442 4.350463 4.186349 20 C 3.659317 3.783608 3.282806 2.828414 2.882006 21 O 5.593958 6.125818 5.138687 3.479644 2.698969 22 H 2.515044 2.927217 3.912619 4.066432 4.429010 23 H 4.396275 3.898755 2.901000 3.497713 3.644466 11 12 13 14 15 11 H 0.000000 12 C 2.172268 0.000000 13 H 2.262647 1.126183 0.000000 14 H 2.904358 1.123476 1.802928 0.000000 15 O 4.404308 3.359479 4.401869 2.765622 0.000000 16 C 4.585050 2.958978 3.982079 2.425629 1.409731 17 C 3.973215 3.489604 4.575831 3.323223 1.409556 18 C 4.281871 2.839207 3.894000 2.888322 2.360122 19 O 5.354818 3.486658 4.314499 2.706786 2.234435 20 C 3.881705 3.186999 4.275193 3.393630 2.360446 21 O 4.305799 4.342802 5.344581 4.172247 2.234088 22 H 5.089661 3.530614 4.457500 3.668843 3.337600 23 H 4.418300 4.044947 5.065848 4.409981 3.344473 16 17 18 19 20 16 C 0.000000 17 C 2.280014 0.000000 18 C 1.488337 2.330063 0.000000 19 O 1.220507 3.407224 2.503351 0.000000 20 C 2.330578 1.488498 1.410087 3.539358 0.000000 21 O 3.407096 1.220502 3.538815 4.438182 2.503432 22 H 2.245785 3.341822 1.092865 2.930554 2.232807 23 H 3.348186 2.250245 2.234243 4.535895 1.092556 21 22 23 21 O 0.000000 22 H 4.528022 0.000000 23 H 2.933168 2.691148 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 1.375538 1.354389 0.124133 2 6 0 1.376910 -1.358280 0.140030 3 6 0 2.310557 -0.705797 -0.663646 4 6 0 2.311522 0.691748 -0.670731 5 1 0 1.222711 2.441115 0.019141 6 1 0 1.202125 -2.441093 0.032252 7 1 0 2.923880 -1.267538 -1.382959 8 1 0 2.931450 1.245411 -1.390412 9 6 0 0.975278 0.767394 1.434186 10 1 0 -0.034178 1.154347 1.741491 11 1 0 1.705711 1.140793 2.205640 12 6 0 0.972692 -0.755941 1.441552 13 1 0 1.700627 -1.121809 2.219073 14 1 0 -0.039563 -1.135099 1.747785 15 8 0 -2.084665 0.001745 0.273401 16 6 0 -1.433526 -1.139550 -0.237291 17 6 0 -1.428572 1.140459 -0.236226 18 6 0 -0.298278 -0.706438 -1.096810 19 8 0 -1.894631 -2.217883 0.100669 20 6 0 -0.292680 0.703634 -1.093292 21 8 0 -1.889747 2.220295 0.096787 22 1 0 0.046285 -1.344999 -1.914043 23 1 0 0.076659 1.345918 -1.896248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205841 0.8765161 0.6724500 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2117677406 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503208883184E-01 A.U. after 19 cycles Convg = 0.4646D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144898 -0.000645657 0.000567044 2 6 -0.001554900 0.000721294 -0.001181003 3 6 -0.000195627 0.000395802 0.000544321 4 6 0.000088363 -0.000277901 0.001379751 5 1 -0.000115636 -0.000173541 -0.000170380 6 1 0.000665663 -0.000053570 0.000513725 7 1 -0.000361111 0.000207820 -0.000240576 8 1 -0.000566985 -0.000153235 -0.000453773 9 6 -0.000104046 -0.000721022 -0.000579611 10 1 0.000008938 0.000043523 0.000008412 11 1 -0.000029579 -0.000167262 -0.000019317 12 6 0.000438403 0.000769312 -0.000589086 13 1 -0.000260985 -0.000080963 0.000057276 14 1 -0.000109132 -0.000289898 0.000131101 15 8 -0.000073029 0.000035553 0.000037952 16 6 0.000731590 0.000248002 0.000337141 17 6 0.000284844 -0.000046920 0.000168004 18 6 -0.000403249 0.000572406 -0.000426293 19 8 -0.000094458 0.000121224 -0.000063756 20 6 0.000178045 -0.000346071 -0.000407846 21 8 0.000052509 -0.000071859 0.000029471 22 1 0.001078873 -0.000118818 0.000916835 23 1 -0.000803390 0.000031779 -0.000559394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554900 RMS 0.000503337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001055157 RMS 0.000181612 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07768 -0.00031 0.00578 0.01382 0.01635 Eigenvalues --- 0.01770 0.01900 0.01957 0.02163 0.02255 Eigenvalues --- 0.02333 0.02543 0.02665 0.02931 0.03103 Eigenvalues --- 0.03209 0.03535 0.03765 0.04401 0.04480 Eigenvalues --- 0.05032 0.05692 0.05883 0.06467 0.06721 Eigenvalues --- 0.07980 0.08104 0.08772 0.08894 0.10879 Eigenvalues --- 0.11411 0.12036 0.12784 0.14143 0.15662 Eigenvalues --- 0.15794 0.16507 0.17231 0.17899 0.18043 Eigenvalues --- 0.23997 0.24393 0.26182 0.26230 0.27643 Eigenvalues --- 0.28188 0.29016 0.29260 0.29462 0.29865 Eigenvalues --- 0.31162 0.31182 0.31550 0.33163 0.33932 Eigenvalues --- 0.34020 0.34654 0.42314 0.42702 0.44555 Eigenvalues --- 0.51831 0.94878 0.96238 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39081 0.38734 0.21640 0.21082 0.20605 R5 D115 D118 D99 D95 1 0.17483 -0.15695 0.14703 0.14113 0.13802 RFO step: Lambda0=2.529132223D-07 Lambda=-5.88274057D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.02680848 RMS(Int)= 0.00080811 Iteration 2 RMS(Cart)= 0.00071257 RMS(Int)= 0.00035419 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00035419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63681 -0.00106 0.00000 0.01196 0.01196 2.64877 R2 2.08329 0.00000 0.00000 0.00157 0.00169 2.08498 R3 2.81627 -0.00040 0.00000 0.01574 0.01572 2.83199 R4 4.09184 0.00009 0.00000 -0.05508 -0.05524 4.03659 R5 4.53892 0.00046 0.00000 0.01105 0.01105 4.54998 R6 2.63434 -0.00066 0.00000 0.01605 0.01605 2.65038 R7 2.08269 -0.00010 0.00000 0.00391 0.00442 2.08711 R8 2.81573 -0.00043 0.00000 0.01002 0.01023 2.82596 R9 4.12330 -0.00040 0.00000 0.02698 0.02728 4.15058 R10 4.62499 -0.00060 0.00000 -0.12166 -0.12198 4.50300 R11 2.64101 -0.00085 0.00000 0.00651 0.00652 2.64753 R12 2.07795 -0.00015 0.00000 0.00247 0.00247 2.08042 R13 2.07766 -0.00010 0.00000 0.00105 0.00105 2.07872 R14 4.83739 -0.00011 0.00000 -0.03423 -0.03435 4.80304 R15 4.83084 -0.00004 0.00000 0.13344 0.13309 4.96392 R16 2.12388 -0.00002 0.00000 0.00177 0.00184 2.12571 R17 2.12802 -0.00009 0.00000 0.00294 0.00294 2.13096 R18 2.87872 -0.00081 0.00000 0.00933 0.00969 2.88841 R19 4.57294 -0.00008 0.00000 0.00439 0.00441 4.57735 R20 2.12818 -0.00010 0.00000 0.00074 0.00074 2.12891 R21 2.12306 0.00004 0.00000 0.00649 0.00688 2.12994 R22 4.58378 -0.00023 0.00000 -0.17571 -0.17577 4.40801 R23 2.66401 -0.00006 0.00000 0.00530 0.00498 2.66899 R24 2.66367 -0.00015 0.00000 0.00237 0.00196 2.66564 R25 2.81255 -0.00020 0.00000 -0.00092 -0.00114 2.81141 R26 2.30642 -0.00009 0.00000 0.00157 0.00157 2.30799 R27 2.81285 -0.00012 0.00000 0.01211 0.01212 2.82498 R28 2.30642 -0.00008 0.00000 0.00097 0.00097 2.30739 R29 2.66468 -0.00069 0.00000 0.01327 0.01337 2.67805 R30 2.06522 -0.00010 0.00000 -0.00077 -0.00006 2.06515 R31 2.06463 -0.00012 0.00000 0.00401 0.00415 2.06878 A1 2.10235 -0.00006 0.00000 -0.00391 -0.00400 2.09834 A2 2.08733 -0.00001 0.00000 0.00127 0.00110 2.08842 A3 1.62461 -0.00009 0.00000 0.00422 0.00429 1.62890 A4 1.45242 0.00000 0.00000 0.00426 0.00435 1.45677 A5 2.02056 0.00012 0.00000 -0.00541 -0.00534 2.01522 A6 1.41861 -0.00014 0.00000 0.00665 0.00680 1.42541 A7 1.74056 0.00008 0.00000 0.00741 0.00732 1.74788 A8 2.20532 -0.00001 0.00000 0.00709 0.00680 2.21212 A9 2.10563 -0.00002 0.00000 -0.01100 -0.01153 2.09410 A10 2.08985 -0.00004 0.00000 0.01601 0.01575 2.10560 A11 1.61839 -0.00013 0.00000 -0.00531 -0.00530 1.61308 A12 1.44823 -0.00012 0.00000 -0.01070 -0.01008 1.43814 A13 2.02591 -0.00002 0.00000 -0.01128 -0.01052 2.01539 A14 1.40710 0.00016 0.00000 0.04809 0.04851 1.45561 A15 1.73767 0.00015 0.00000 -0.03835 -0.03828 1.69938 A16 2.19372 0.00019 0.00000 -0.02577 -0.02675 2.16697 A17 2.06171 0.00006 0.00000 0.00398 0.00377 2.06548 A18 2.10782 0.00004 0.00000 -0.00018 -0.00025 2.10758 A19 2.10267 -0.00011 0.00000 -0.00764 -0.00769 2.09498 A20 2.06183 0.00010 0.00000 -0.00419 -0.00430 2.05753 A21 2.10827 -0.00003 0.00000 0.00454 0.00456 2.11283 A22 2.10282 -0.00010 0.00000 0.00129 0.00133 2.10415 A23 1.92407 -0.00001 0.00000 -0.01971 -0.01975 1.90432 A24 1.87276 0.00001 0.00000 0.00820 0.00833 1.88109 A25 1.98076 0.00005 0.00000 0.00385 0.00331 1.98407 A26 1.85575 0.00000 0.00000 0.00315 0.00310 1.85884 A27 1.91925 0.00005 0.00000 0.00129 0.00164 1.92088 A28 1.90643 -0.00010 0.00000 0.00363 0.00367 1.91010 A29 1.86722 -0.00004 0.00000 -0.00116 -0.00135 1.86587 A30 1.98183 -0.00010 0.00000 -0.00420 -0.00528 1.97655 A31 1.87170 0.00009 0.00000 0.00728 0.00797 1.87967 A32 1.92420 0.00004 0.00000 0.00725 0.00698 1.93117 A33 1.90404 -0.00001 0.00000 0.01299 0.01298 1.91702 A34 1.91806 0.00011 0.00000 -0.01660 -0.01568 1.90239 A35 1.85934 -0.00014 0.00000 -0.00607 -0.00641 1.85293 A36 1.87061 -0.00020 0.00000 0.05449 0.05473 1.92533 A37 1.88395 -0.00020 0.00000 0.00278 0.00252 1.88646 A38 1.53828 0.00004 0.00000 -0.02971 -0.02922 1.50906 A39 1.60454 0.00014 0.00000 0.00347 0.00266 1.60720 A40 1.56292 -0.00014 0.00000 0.03047 0.03069 1.59361 A41 1.90279 0.00007 0.00000 -0.00147 -0.00121 1.90158 A42 2.02691 -0.00011 0.00000 -0.00023 -0.00025 2.02666 A43 2.35348 0.00004 0.00000 0.00170 0.00137 2.35485 A44 1.54815 -0.00008 0.00000 -0.00101 -0.00128 1.54688 A45 1.60335 0.00006 0.00000 -0.01014 -0.01029 1.59306 A46 1.56046 0.00000 0.00000 0.00586 0.00603 1.56649 A47 1.90318 0.00002 0.00000 0.00045 0.00046 1.90364 A48 2.02664 -0.00002 0.00000 0.00145 0.00139 2.02803 A49 2.35335 0.00000 0.00000 -0.00187 -0.00184 2.35151 A50 1.74296 -0.00013 0.00000 0.00156 0.00156 1.74452 A51 1.86949 0.00009 0.00000 0.00391 0.00377 1.87326 A52 1.56595 -0.00007 0.00000 0.00847 0.00861 1.57456 A53 2.31193 0.00006 0.00000 -0.01157 -0.01199 2.29993 A54 1.31681 -0.00010 0.00000 -0.06564 -0.06515 1.25166 A55 1.86773 0.00003 0.00000 0.00451 0.00419 1.87192 A56 2.09706 0.00008 0.00000 0.01598 0.01391 2.11097 A57 2.19556 -0.00003 0.00000 0.02175 0.02040 2.21596 A58 1.74771 -0.00010 0.00000 0.01169 0.01165 1.75936 A59 1.88073 -0.00021 0.00000 -0.00034 -0.00051 1.88022 A60 1.57314 -0.00006 0.00000 0.00971 0.00967 1.58281 A61 2.32153 -0.00020 0.00000 0.00280 0.00268 2.32420 A62 1.28726 0.00013 0.00000 0.02649 0.02670 1.31395 A63 1.86698 0.00008 0.00000 -0.00674 -0.00680 1.86018 A64 2.10438 -0.00015 0.00000 -0.00926 -0.00986 2.09452 A65 2.19861 0.00009 0.00000 -0.00647 -0.00689 2.19172 D1 -2.95603 0.00010 0.00000 -0.03905 -0.03912 -2.99515 D2 0.03286 -0.00012 0.00000 -0.02680 -0.02684 0.00602 D3 0.60340 -0.00006 0.00000 -0.01586 -0.01604 0.58737 D4 -2.69090 -0.00027 0.00000 -0.00361 -0.00375 -2.69465 D5 -1.19451 -0.00010 0.00000 -0.02725 -0.02735 -1.22186 D6 1.79437 -0.00031 0.00000 -0.01499 -0.01506 1.77931 D7 -1.63485 -0.00005 0.00000 -0.02735 -0.02722 -1.66208 D8 1.35403 -0.00026 0.00000 -0.01509 -0.01494 1.33909 D9 -2.73985 0.00001 0.00000 -0.02671 -0.02675 -2.76660 D10 1.52952 0.00000 0.00000 -0.02475 -0.02470 1.50482 D11 -0.57822 0.00010 0.00000 -0.03737 -0.03727 -0.61549 D12 0.80067 -0.00010 0.00000 -0.00482 -0.00494 0.79573 D13 -1.21315 -0.00011 0.00000 -0.00287 -0.00289 -1.21604 D14 2.96229 -0.00001 0.00000 -0.01548 -0.01545 2.94684 D15 -1.00824 -0.00005 0.00000 -0.01692 -0.01695 -1.02519 D16 -3.02206 -0.00006 0.00000 -0.01497 -0.01490 -3.03695 D17 1.15338 0.00004 0.00000 -0.02758 -0.02746 1.12592 D18 -0.91698 -0.00001 0.00000 -0.01380 -0.01401 -0.93098 D19 -2.93079 -0.00001 0.00000 -0.01185 -0.01196 -2.94275 D20 1.24465 0.00008 0.00000 -0.02447 -0.02452 1.22012 D21 2.97770 -0.00001 0.00000 0.00127 0.00122 2.97892 D22 1.02942 0.00001 0.00000 0.00393 0.00400 1.03342 D23 0.87053 0.00001 0.00000 -0.00223 -0.00217 0.86836 D24 -1.07776 0.00003 0.00000 0.00042 0.00061 -1.07715 D25 2.92985 0.00030 0.00000 0.03548 0.03553 2.96538 D26 -0.05378 0.00036 0.00000 0.06363 0.06367 0.00990 D27 -0.59655 0.00003 0.00000 0.01436 0.01485 -0.58170 D28 2.70301 0.00009 0.00000 0.04251 0.04300 2.74601 D29 1.19475 0.00013 0.00000 -0.03066 -0.03051 1.16423 D30 -1.78888 0.00019 0.00000 -0.00251 -0.00237 -1.79125 D31 1.62604 0.00018 0.00000 -0.01838 -0.01902 1.60703 D32 -1.35758 0.00024 0.00000 0.00977 0.00913 -1.34846 D33 0.56988 -0.00007 0.00000 -0.06589 -0.06607 0.50380 D34 -1.53480 -0.00005 0.00000 -0.08459 -0.08463 -1.61943 D35 2.73083 0.00003 0.00000 -0.08523 -0.08517 2.64566 D36 -2.93951 -0.00032 0.00000 -0.08636 -0.08642 -3.02593 D37 1.23900 -0.00031 0.00000 -0.10507 -0.10497 1.13403 D38 -0.77856 -0.00022 0.00000 -0.10570 -0.10551 -0.88407 D39 -1.15330 0.00000 0.00000 -0.04059 -0.04017 -1.19347 D40 3.02521 0.00001 0.00000 -0.05930 -0.05872 2.96649 D41 1.00766 0.00010 0.00000 -0.05993 -0.05927 0.94839 D42 -1.24021 -0.00001 0.00000 -0.04478 -0.04468 -1.28489 D43 2.93830 0.00001 0.00000 -0.06349 -0.06323 2.87506 D44 0.92074 0.00009 0.00000 -0.06412 -0.06378 0.85696 D45 -2.98364 0.00007 0.00000 -0.00269 -0.00238 -2.98603 D46 -1.03999 0.00008 0.00000 0.00406 0.00399 -1.03599 D47 -0.87575 0.00002 0.00000 0.00658 0.00719 -0.86856 D48 1.06790 0.00003 0.00000 0.01332 0.01357 1.08147 D49 -0.00304 -0.00001 0.00000 0.02335 0.02325 0.02021 D50 -2.99242 0.00019 0.00000 0.01084 0.01073 -2.98169 D51 2.98107 -0.00006 0.00000 -0.00402 -0.00400 2.97707 D52 -0.00831 0.00015 0.00000 -0.01653 -0.01652 -0.02482 D53 0.74030 0.00004 0.00000 0.01852 0.01839 0.75869 D54 2.76480 0.00005 0.00000 0.01996 0.01993 2.78473 D55 -1.45652 -0.00005 0.00000 0.02674 0.02694 -1.42958 D56 0.00478 -0.00005 0.00000 0.07116 0.07101 0.07579 D57 2.09112 -0.00001 0.00000 0.08672 0.08681 2.17794 D58 -2.15951 -0.00011 0.00000 0.07749 0.07756 -2.08195 D59 2.16903 0.00001 0.00000 0.04908 0.04879 2.21781 D60 -2.02782 0.00005 0.00000 0.06465 0.06459 -1.96322 D61 0.00474 -0.00006 0.00000 0.05541 0.05534 0.06008 D62 -2.08388 -0.00002 0.00000 0.05572 0.05561 -2.02828 D63 0.00246 0.00002 0.00000 0.07129 0.07142 0.07387 D64 2.03501 -0.00009 0.00000 0.06205 0.06217 2.09718 D65 1.83035 0.00001 0.00000 -0.03458 -0.03444 1.79591 D66 -0.07232 -0.00001 0.00000 -0.03513 -0.03503 -0.10735 D67 -2.42578 -0.00001 0.00000 -0.03328 -0.03320 -2.45898 D68 -0.74004 0.00001 0.00000 0.02996 0.03153 -0.70851 D69 1.45739 -0.00001 0.00000 0.01784 0.01854 1.47593 D70 -2.76535 -0.00004 0.00000 0.02103 0.02213 -2.74323 D71 -1.83709 -0.00005 0.00000 -0.04278 -0.04308 -1.88017 D72 0.06492 0.00002 0.00000 -0.04506 -0.04500 0.01992 D73 2.41862 0.00005 0.00000 -0.04207 -0.04175 2.37687 D74 1.60964 0.00011 0.00000 0.01706 0.01642 1.62606 D75 0.01435 -0.00005 0.00000 0.02358 0.02358 0.03794 D76 -3.12749 -0.00002 0.00000 0.03643 0.03630 -3.09118 D77 -1.61448 0.00007 0.00000 -0.01471 -0.01452 -1.62900 D78 -0.01707 0.00010 0.00000 -0.02579 -0.02585 -0.04292 D79 3.12053 0.00011 0.00000 -0.02070 -0.02057 3.09997 D80 0.39101 -0.00007 0.00000 0.02436 0.02394 0.41496 D81 0.79856 -0.00008 0.00000 0.01046 0.00983 0.80839 D82 -1.55402 -0.00012 0.00000 0.01809 0.01791 -1.53611 D83 2.07158 -0.00025 0.00000 -0.06417 -0.06449 2.00708 D84 1.93904 0.00002 0.00000 -0.00592 -0.00608 1.93296 D85 2.34658 0.00001 0.00000 -0.01982 -0.02019 2.32639 D86 -0.00600 -0.00003 0.00000 -0.01219 -0.01211 -0.01812 D87 -2.66359 -0.00016 0.00000 -0.09446 -0.09452 -2.75811 D88 -1.20224 -0.00001 0.00000 -0.02220 -0.02221 -1.22445 D89 -0.79470 -0.00002 0.00000 -0.03609 -0.03632 -0.83102 D90 3.13590 -0.00006 0.00000 -0.02846 -0.02824 3.10766 D91 0.47832 -0.00019 0.00000 -0.11073 -0.11065 0.36767 D92 -0.38757 0.00007 0.00000 0.01137 0.01132 -0.37625 D93 -0.79452 0.00003 0.00000 0.00837 0.00824 -0.78628 D94 1.57139 -0.00018 0.00000 0.01356 0.01324 1.58463 D95 -2.03585 -0.00011 0.00000 -0.03075 -0.03072 -2.06657 D96 -1.94564 0.00013 0.00000 0.01591 0.01621 -1.92943 D97 -2.35259 0.00010 0.00000 0.01291 0.01313 -2.33946 D98 0.01332 -0.00012 0.00000 0.01810 0.01813 0.03145 D99 2.68927 -0.00004 0.00000 -0.02620 -0.02583 2.66343 D100 1.20101 0.00012 0.00000 0.00946 0.00953 1.21053 D101 0.79406 0.00008 0.00000 0.00646 0.00645 0.80051 D102 -3.12321 -0.00013 0.00000 0.01165 0.01145 -3.11177 D103 -0.44727 -0.00006 0.00000 -0.03266 -0.03252 -0.47979 D104 0.00535 0.00001 0.00000 0.00148 0.00144 0.00679 D105 0.00233 0.00006 0.00000 0.00029 0.00021 0.00254 D106 -1.86066 0.00018 0.00000 -0.00869 -0.00858 -1.86924 D107 1.77894 0.00018 0.00000 0.03967 0.03957 1.81850 D108 0.01421 -0.00005 0.00000 -0.00378 -0.00348 0.01072 D109 0.01119 0.00000 0.00000 -0.00498 -0.00471 0.00647 D110 -1.85180 0.00012 0.00000 -0.01396 -0.01351 -1.86531 D111 1.78780 0.00013 0.00000 0.03440 0.03464 1.82243 D112 1.86168 -0.00009 0.00000 0.00669 0.00649 1.86817 D113 1.85866 -0.00004 0.00000 0.00549 0.00526 1.86392 D114 -0.00433 0.00009 0.00000 -0.00349 -0.00353 -0.00786 D115 -2.64792 0.00009 0.00000 0.04487 0.04462 -2.60330 D116 -1.79899 0.00009 0.00000 0.09244 0.09259 -1.70640 D117 -1.80201 0.00014 0.00000 0.09125 0.09136 -1.71065 D118 2.61819 0.00026 0.00000 0.08226 0.08256 2.70075 D119 -0.02540 0.00027 0.00000 0.13062 0.13071 0.10531 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.169289 0.001800 NO RMS Displacement 0.026833 0.001200 NO Predicted change in Energy=-2.892066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378931 1.354858 0.115727 2 6 0 1.412060 -1.367406 0.142902 3 6 0 2.340899 -0.700227 -0.669011 4 6 0 2.317171 0.700358 -0.694218 5 1 0 1.230912 2.444439 0.025007 6 1 0 1.292467 -2.462219 0.059885 7 1 0 2.950359 -1.254228 -1.399522 8 1 0 2.922207 1.256895 -1.425121 9 6 0 0.997868 0.760716 1.437719 10 1 0 -0.001568 1.170729 1.751360 11 1 0 1.744947 1.117078 2.203545 12 6 0 0.960532 -0.767308 1.436089 13 1 0 1.628287 -1.166909 2.250699 14 1 0 -0.083080 -1.109118 1.689931 15 8 0 -2.057626 -0.004730 0.307603 16 6 0 -1.412860 -1.142304 -0.226234 17 6 0 -1.421626 1.142701 -0.210740 18 6 0 -0.281850 -0.698296 -1.084735 19 8 0 -1.885243 -2.224324 0.086416 20 6 0 -0.277173 0.718819 -1.074057 21 8 0 -1.894412 2.217995 0.122573 22 1 0 0.123883 -1.350955 -1.861713 23 1 0 0.055822 1.360846 -1.895884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722602 0.000000 3 C 2.400953 1.402523 0.000000 4 C 1.401670 2.407414 1.401013 0.000000 5 H 1.103325 3.817968 3.406268 2.176939 0.000000 6 H 3.818464 1.104449 2.176031 3.408897 4.907168 7 H 3.401867 2.181340 1.100911 2.172277 4.320408 8 H 2.183005 3.409721 2.177143 1.100009 2.524601 9 C 1.498624 2.525275 2.894201 2.507859 2.210200 10 H 2.148249 3.320784 3.853027 3.402741 2.474194 11 H 2.132953 3.244954 3.450990 2.982973 2.602335 12 C 2.534167 1.495436 2.518205 2.921083 3.518463 13 H 3.313547 2.128324 3.041432 3.554404 4.260686 14 H 3.269062 2.166900 3.406974 3.836610 4.138395 15 O 3.700705 3.731318 4.559004 4.543087 4.110082 16 C 3.761230 2.857815 3.805547 4.186591 4.462889 17 C 2.827492 3.802036 4.214617 3.795790 2.964128 18 C 2.900818 2.196391 2.655493 2.977188 3.660159 19 O 4.844196 3.407302 4.555635 5.179135 5.613515 20 C 2.136074 2.947343 3.005338 2.622067 2.541659 21 O 3.385236 4.877322 5.203891 4.550582 3.135036 22 H 3.578665 2.382887 2.600220 3.222024 4.380667 23 H 2.407744 3.665977 3.312826 2.644606 2.498967 6 7 8 9 10 6 H 0.000000 7 H 2.517482 0.000000 8 H 4.323552 2.511411 0.000000 9 C 3.517460 3.990258 3.484986 0.000000 10 H 4.211166 4.952004 4.318091 1.124879 0.000000 11 H 4.196591 4.478639 3.817422 1.127657 1.804900 12 C 2.208357 3.498170 4.016478 1.528482 2.186554 13 H 2.567152 3.883248 4.589195 2.184972 2.893150 14 H 2.525879 4.332151 4.932881 2.174475 2.282130 15 O 4.162180 5.436491 5.421510 3.346509 2.773719 16 C 3.023712 4.519603 5.097675 3.493113 3.354511 17 C 4.520508 5.125693 4.511834 2.952505 2.422228 18 C 2.626795 3.294743 3.768901 3.182636 3.408115 19 O 3.186713 5.150936 6.124965 4.364495 4.224530 20 C 3.724056 3.796815 3.263250 2.817180 2.874571 21 O 5.662555 6.151822 5.149649 3.495505 2.707872 22 H 2.508592 2.865649 3.849949 4.013634 4.407825 23 H 4.468796 3.932344 2.906645 3.515752 3.652646 11 12 13 14 15 11 H 0.000000 12 C 2.180644 0.000000 13 H 2.287450 1.126573 0.000000 14 H 2.925992 1.127118 1.801826 0.000000 15 O 4.394612 3.311236 4.325764 2.651289 0.000000 16 C 4.580434 2.921802 3.922292 2.332617 1.412366 17 C 3.982037 3.469129 4.549170 3.236502 1.410594 18 C 4.268053 2.811197 3.872123 2.811948 2.360724 19 O 5.368937 3.470295 4.259946 2.657581 2.237239 20 C 3.871725 3.168804 4.270919 3.319436 2.366965 21 O 4.334443 4.334520 5.328781 4.099660 2.236377 22 H 5.024476 3.451974 4.382812 3.565879 3.358160 23 H 4.440482 4.055808 5.104541 4.356384 3.344670 16 17 18 19 20 16 C 0.000000 17 C 2.285075 0.000000 18 C 1.487733 2.335000 0.000000 19 O 1.221337 3.411760 2.504241 0.000000 20 C 2.339310 1.494913 1.417163 3.548898 0.000000 21 O 3.412501 1.221016 3.544390 4.442476 2.508967 22 H 2.253865 3.366398 1.092831 2.931649 2.250603 23 H 3.348211 2.251699 2.238761 4.533287 1.094752 21 22 23 21 O 0.000000 22 H 4.555031 0.000000 23 H 2.934670 2.712870 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 -1.354940 -1.364980 0.124996 2 6 0 -1.406289 1.356974 0.154886 3 6 0 -2.340312 0.684096 -0.646305 4 6 0 -2.307347 -0.716275 -0.672990 5 1 0 -1.200608 -2.453455 0.031566 6 1 0 -1.295172 2.452640 0.071360 7 1 0 -2.962325 1.234485 -1.368923 8 1 0 -2.917373 -1.276367 -1.396997 9 6 0 -0.961973 -0.769267 1.442789 10 1 0 0.043954 -1.172691 1.743974 11 1 0 -1.697288 -1.131307 2.217288 12 6 0 -0.935072 0.758978 1.442008 13 1 0 -1.595633 1.153386 2.264971 14 1 0 0.109180 1.107706 1.683505 15 8 0 2.074341 0.017882 0.276466 16 6 0 1.415428 1.151439 -0.248568 17 6 0 1.439952 -1.133465 -0.235126 18 6 0 0.277169 0.700383 -1.093710 19 8 0 1.884173 2.236417 0.059268 20 6 0 0.282278 -0.716739 -1.084182 21 8 0 1.924052 -2.205763 0.091531 22 1 0 -0.142371 1.350854 -1.865171 23 1 0 -0.056251 -1.360392 -1.902469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181115 0.8757346 0.6706002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9317801017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.492620351146E-01 A.U. after 19 cycles Convg = 0.3895D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002045994 -0.005498923 0.001080891 2 6 0.003437190 0.007120235 -0.000331304 3 6 -0.007792397 0.002978421 0.004255614 4 6 -0.002535925 -0.005295126 0.006605545 5 1 -0.000130322 -0.000896794 -0.000202835 6 1 -0.001075655 0.002156278 -0.000860008 7 1 -0.000422591 0.000062760 0.001650680 8 1 -0.001158585 -0.000397258 0.000381763 9 6 0.001854969 -0.001222033 -0.004747564 10 1 0.000638445 -0.001047164 0.000868653 11 1 -0.000833412 -0.000837543 -0.001821408 12 6 0.001848473 0.004276044 -0.003971077 13 1 -0.000096543 0.001382313 -0.001041825 14 1 0.002748216 -0.001036570 -0.000070208 15 8 0.000873858 0.000304041 -0.002011069 16 6 -0.000247911 0.002208311 -0.002516157 17 6 0.002261870 -0.002361678 -0.000238346 18 6 0.003150245 0.002460742 0.003210962 19 8 0.000897306 0.002004019 0.000084754 20 6 -0.002783435 -0.005367910 0.001004686 21 8 0.000842622 -0.001933082 -0.000553171 22 1 -0.003072491 0.001699667 -0.001544626 23 1 -0.000449922 -0.000758751 0.000766050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792397 RMS 0.002626448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011069097 RMS 0.001602161 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07677 0.00209 0.00458 0.01338 0.01628 Eigenvalues --- 0.01769 0.01914 0.01961 0.02202 0.02265 Eigenvalues --- 0.02321 0.02529 0.02682 0.02924 0.03118 Eigenvalues --- 0.03254 0.03528 0.03768 0.04365 0.04475 Eigenvalues --- 0.05025 0.05730 0.05903 0.06470 0.06728 Eigenvalues --- 0.07972 0.08129 0.08895 0.09017 0.10913 Eigenvalues --- 0.11420 0.12087 0.12767 0.14206 0.15604 Eigenvalues --- 0.15808 0.16491 0.17237 0.17895 0.18056 Eigenvalues --- 0.24002 0.24503 0.26091 0.26175 0.27505 Eigenvalues --- 0.28160 0.28967 0.29257 0.29461 0.29887 Eigenvalues --- 0.31161 0.31182 0.31566 0.33239 0.33932 Eigenvalues --- 0.34022 0.34711 0.42295 0.43354 0.44582 Eigenvalues --- 0.52662 0.94878 0.96311 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39660 0.37885 0.22149 0.20759 0.19717 R5 D115 D118 D99 D95 1 0.17533 -0.16003 0.14810 0.14450 0.13979 RFO step: Lambda0=6.581718616D-07 Lambda=-2.00524707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01551602 RMS(Int)= 0.00023683 Iteration 2 RMS(Cart)= 0.00019572 RMS(Int)= 0.00012485 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64877 -0.00755 0.00000 -0.01628 -0.01625 2.63252 R2 2.08498 -0.00028 0.00000 -0.00255 -0.00251 2.08247 R3 2.83199 -0.00698 0.00000 -0.01970 -0.01978 2.81221 R4 4.03659 -0.00006 0.00000 0.05559 0.05545 4.09205 R5 4.54998 0.00024 0.00000 0.00978 0.00976 4.55973 R6 2.65038 -0.01107 0.00000 -0.02088 -0.02084 2.62954 R7 2.08711 -0.00044 0.00000 -0.00408 -0.00393 2.08317 R8 2.82596 -0.00620 0.00000 -0.01349 -0.01330 2.81266 R9 4.15058 -0.00076 0.00000 -0.04356 -0.04341 4.10717 R10 4.50300 0.00090 0.00000 0.05049 0.05039 4.55340 R11 2.64753 -0.00783 0.00000 -0.01038 -0.01032 2.63722 R12 2.08042 -0.00136 0.00000 -0.00292 -0.00292 2.07750 R13 2.07872 -0.00109 0.00000 -0.00159 -0.00159 2.07713 R14 4.80304 -0.00069 0.00000 0.03508 0.03504 4.83808 R15 4.96392 -0.00194 0.00000 -0.09768 -0.09781 4.86611 R16 2.12571 -0.00092 0.00000 -0.00241 -0.00237 2.12334 R17 2.13096 -0.00205 0.00000 -0.00452 -0.00452 2.12644 R18 2.88841 -0.00665 0.00000 -0.01420 -0.01417 2.87424 R19 4.57735 0.00003 0.00000 0.01422 0.01430 4.59165 R20 2.12891 -0.00130 0.00000 -0.00225 -0.00225 2.12667 R21 2.12994 -0.00168 0.00000 -0.00581 -0.00574 2.12421 R22 4.40801 0.00061 0.00000 0.08096 0.08088 4.48888 R23 2.66899 -0.00295 0.00000 -0.00601 -0.00608 2.66290 R24 2.66564 -0.00314 0.00000 -0.00308 -0.00313 2.66251 R25 2.81141 -0.00363 0.00000 -0.00252 -0.00263 2.80878 R26 2.30799 -0.00210 0.00000 -0.00182 -0.00182 2.30617 R27 2.82498 -0.00379 0.00000 -0.01293 -0.01290 2.81208 R28 2.30739 -0.00218 0.00000 -0.00138 -0.00138 2.30600 R29 2.67805 -0.00799 0.00000 -0.01664 -0.01665 2.66140 R30 2.06515 -0.00156 0.00000 -0.00208 -0.00185 2.06330 R31 2.06878 -0.00141 0.00000 -0.00505 -0.00499 2.06379 A1 2.09834 0.00054 0.00000 0.00461 0.00456 2.10290 A2 2.08842 -0.00108 0.00000 -0.00235 -0.00247 2.08596 A3 1.62890 -0.00030 0.00000 -0.00566 -0.00568 1.62322 A4 1.45677 0.00029 0.00000 -0.00326 -0.00326 1.45351 A5 2.01522 0.00037 0.00000 0.00577 0.00573 2.02096 A6 1.42541 -0.00023 0.00000 -0.00605 -0.00596 1.41945 A7 1.74788 0.00100 0.00000 -0.00541 -0.00540 1.74248 A8 2.21212 0.00062 0.00000 -0.00739 -0.00746 2.20466 A9 2.09410 -0.00003 0.00000 0.00397 0.00388 2.09798 A10 2.10560 -0.00077 0.00000 -0.01089 -0.01113 2.09447 A11 1.61308 0.00014 0.00000 0.00795 0.00799 1.62107 A12 1.43814 0.00035 0.00000 0.00890 0.00916 1.44730 A13 2.01539 0.00057 0.00000 0.00552 0.00588 2.02126 A14 1.45561 -0.00035 0.00000 -0.02717 -0.02707 1.42855 A15 1.69938 0.00097 0.00000 0.02719 0.02736 1.72674 A16 2.16697 0.00057 0.00000 0.02315 0.02284 2.18982 A17 2.06548 0.00103 0.00000 -0.00184 -0.00187 2.06361 A18 2.10758 -0.00115 0.00000 -0.00178 -0.00183 2.10574 A19 2.09498 0.00022 0.00000 0.00631 0.00628 2.10126 A20 2.05753 0.00067 0.00000 0.00297 0.00295 2.06048 A21 2.11283 -0.00061 0.00000 -0.00374 -0.00377 2.10906 A22 2.10415 -0.00011 0.00000 -0.00095 -0.00099 2.10316 A23 1.90432 0.00058 0.00000 0.01079 0.01082 1.91514 A24 1.88109 -0.00017 0.00000 -0.00703 -0.00707 1.87402 A25 1.98407 -0.00051 0.00000 -0.00222 -0.00231 1.98176 A26 1.85884 0.00000 0.00000 0.00175 0.00177 1.86061 A27 1.92088 0.00010 0.00000 -0.00102 -0.00100 1.91988 A28 1.91010 0.00001 0.00000 -0.00212 -0.00211 1.90800 A29 1.86587 -0.00082 0.00000 -0.00363 -0.00364 1.86223 A30 1.97655 0.00023 0.00000 0.00439 0.00413 1.98068 A31 1.87967 -0.00004 0.00000 -0.00380 -0.00363 1.87604 A32 1.93117 -0.00039 0.00000 -0.00575 -0.00567 1.92550 A33 1.91702 -0.00039 0.00000 -0.00698 -0.00695 1.91007 A34 1.90239 0.00044 0.00000 0.00965 0.00971 1.91209 A35 1.85293 0.00014 0.00000 0.00205 0.00196 1.85488 A36 1.92533 -0.00005 0.00000 -0.02770 -0.02758 1.89775 A37 1.88646 -0.00151 0.00000 -0.00351 -0.00359 1.88287 A38 1.50906 0.00026 0.00000 0.00877 0.00898 1.51804 A39 1.60720 -0.00070 0.00000 -0.00249 -0.00270 1.60450 A40 1.59361 0.00021 0.00000 -0.01123 -0.01125 1.58236 A41 1.90158 0.00025 0.00000 0.00149 0.00154 1.90312 A42 2.02666 -0.00040 0.00000 0.00034 0.00035 2.02701 A43 2.35485 0.00015 0.00000 -0.00171 -0.00181 2.35304 A44 1.54688 0.00050 0.00000 0.00582 0.00578 1.55265 A45 1.59306 -0.00001 0.00000 0.00732 0.00729 1.60035 A46 1.56649 -0.00030 0.00000 -0.00511 -0.00508 1.56140 A47 1.90364 0.00021 0.00000 -0.00043 -0.00044 1.90321 A48 2.02803 -0.00039 0.00000 -0.00151 -0.00153 2.02650 A49 2.35151 0.00018 0.00000 0.00195 0.00195 2.35346 A50 1.74452 0.00004 0.00000 -0.00115 -0.00115 1.74337 A51 1.87326 -0.00081 0.00000 -0.00014 -0.00026 1.87300 A52 1.57456 0.00004 0.00000 -0.00602 -0.00603 1.56853 A53 2.29993 -0.00068 0.00000 0.01054 0.01045 2.31039 A54 1.25166 0.00093 0.00000 0.03882 0.03896 1.29062 A55 1.87192 0.00041 0.00000 -0.00318 -0.00319 1.86873 A56 2.11097 -0.00028 0.00000 -0.00845 -0.00928 2.10169 A57 2.21596 -0.00036 0.00000 -0.01052 -0.01119 2.20477 A58 1.75936 -0.00038 0.00000 -0.00894 -0.00891 1.75045 A59 1.88022 -0.00032 0.00000 -0.00262 -0.00269 1.87753 A60 1.58281 -0.00023 0.00000 -0.00623 -0.00621 1.57660 A61 2.32420 -0.00029 0.00000 -0.00612 -0.00616 2.31804 A62 1.31395 0.00027 0.00000 -0.01713 -0.01706 1.29689 A63 1.86018 0.00064 0.00000 0.00626 0.00620 1.86639 A64 2.09452 -0.00031 0.00000 0.00672 0.00642 2.10094 A65 2.19172 -0.00030 0.00000 0.00516 0.00492 2.19664 D1 -2.99515 0.00036 0.00000 0.03427 0.03425 -2.96090 D2 0.00602 -0.00004 0.00000 0.02039 0.02040 0.02642 D3 0.58737 0.00072 0.00000 0.01223 0.01220 0.59957 D4 -2.69465 0.00032 0.00000 -0.00165 -0.00165 -2.69630 D5 -1.22186 -0.00005 0.00000 0.02240 0.02236 -1.19950 D6 1.77931 -0.00045 0.00000 0.00852 0.00851 1.78781 D7 -1.66208 0.00013 0.00000 0.02386 0.02389 -1.63819 D8 1.33909 -0.00027 0.00000 0.00998 0.01004 1.34913 D9 -2.76660 0.00001 0.00000 0.01137 0.01136 -2.75523 D10 1.50482 -0.00020 0.00000 0.00748 0.00749 1.51231 D11 -0.61549 0.00022 0.00000 0.01659 0.01659 -0.59890 D12 0.79573 0.00029 0.00000 -0.00950 -0.00952 0.78620 D13 -1.21604 0.00008 0.00000 -0.01339 -0.01339 -1.22943 D14 2.94684 0.00050 0.00000 -0.00428 -0.00429 2.94254 D15 -1.02519 -0.00004 0.00000 0.00072 0.00071 -1.02448 D16 -3.03695 -0.00026 0.00000 -0.00317 -0.00316 -3.04012 D17 1.12592 0.00017 0.00000 0.00594 0.00594 1.13186 D18 -0.93098 -0.00007 0.00000 -0.00149 -0.00154 -0.93252 D19 -2.94275 -0.00028 0.00000 -0.00538 -0.00540 -2.94816 D20 1.22012 0.00014 0.00000 0.00373 0.00370 1.22382 D21 2.97892 -0.00076 0.00000 -0.00366 -0.00373 2.97520 D22 1.03342 -0.00121 0.00000 -0.00595 -0.00597 1.02745 D23 0.86836 0.00025 0.00000 0.00108 0.00108 0.86943 D24 -1.07715 -0.00019 0.00000 -0.00120 -0.00116 -1.07831 D25 2.96538 0.00031 0.00000 -0.00831 -0.00829 2.95709 D26 0.00990 -0.00029 0.00000 -0.02535 -0.02532 -0.01542 D27 -0.58170 -0.00020 0.00000 -0.01100 -0.01083 -0.59253 D28 2.74601 -0.00079 0.00000 -0.02804 -0.02786 2.71814 D29 1.16423 0.00091 0.00000 0.02408 0.02421 1.18844 D30 -1.79125 0.00031 0.00000 0.00704 0.00718 -1.78407 D31 1.60703 0.00050 0.00000 0.01937 0.01912 1.62615 D32 -1.34846 -0.00009 0.00000 0.00233 0.00209 -1.34637 D33 0.50380 0.00041 0.00000 0.03797 0.03791 0.54171 D34 -1.61943 0.00079 0.00000 0.04663 0.04660 -1.57283 D35 2.64566 0.00086 0.00000 0.04942 0.04932 2.69498 D36 -3.02593 -0.00019 0.00000 0.03526 0.03525 -2.99067 D37 1.13403 0.00019 0.00000 0.04393 0.04394 1.17797 D38 -0.88407 0.00026 0.00000 0.04672 0.04667 -0.83740 D39 -1.19347 -0.00019 0.00000 0.01414 0.01429 -1.17918 D40 2.96649 0.00019 0.00000 0.02281 0.02298 2.98947 D41 0.94839 0.00026 0.00000 0.02560 0.02570 0.97409 D42 -1.28489 0.00011 0.00000 0.01675 0.01679 -1.26810 D43 2.87506 0.00050 0.00000 0.02542 0.02548 2.90054 D44 0.85696 0.00056 0.00000 0.02821 0.02821 0.88517 D45 -2.98603 0.00006 0.00000 -0.00067 -0.00072 -2.98674 D46 -1.03599 0.00027 0.00000 -0.00466 -0.00475 -1.04075 D47 -0.86856 -0.00057 0.00000 -0.00684 -0.00666 -0.87522 D48 1.08147 -0.00036 0.00000 -0.01083 -0.01070 1.07077 D49 0.02021 -0.00035 0.00000 -0.01207 -0.01207 0.00814 D50 -2.98169 0.00009 0.00000 0.00197 0.00197 -2.97972 D51 2.97707 0.00009 0.00000 0.00396 0.00402 2.98110 D52 -0.02482 0.00053 0.00000 0.01801 0.01806 -0.00676 D53 0.75869 -0.00018 0.00000 0.00147 0.00149 0.76018 D54 2.78473 -0.00008 0.00000 -0.00044 -0.00042 2.78431 D55 -1.42958 -0.00001 0.00000 -0.00251 -0.00245 -1.43203 D56 0.07579 -0.00021 0.00000 -0.03723 -0.03729 0.03850 D57 2.17794 -0.00039 0.00000 -0.04410 -0.04410 2.13383 D58 -2.08195 -0.00020 0.00000 -0.04005 -0.04015 -2.12210 D59 2.21781 0.00026 0.00000 -0.02550 -0.02557 2.19224 D60 -1.96322 0.00008 0.00000 -0.03237 -0.03238 -1.99561 D61 0.06008 0.00027 0.00000 -0.02832 -0.02843 0.03165 D62 -2.02828 0.00033 0.00000 -0.02522 -0.02524 -2.05351 D63 0.07387 0.00015 0.00000 -0.03209 -0.03205 0.04182 D64 2.09718 0.00035 0.00000 -0.02804 -0.02810 2.06908 D65 1.79591 0.00090 0.00000 0.01137 0.01143 1.80735 D66 -0.10735 0.00068 0.00000 0.01184 0.01185 -0.09550 D67 -2.45898 0.00051 0.00000 0.00991 0.00993 -2.44905 D68 -0.70851 -0.00041 0.00000 -0.00610 -0.00568 -0.71419 D69 1.47593 -0.00008 0.00000 0.00231 0.00250 1.47844 D70 -2.74323 -0.00024 0.00000 0.00019 0.00041 -2.74281 D71 -1.88017 -0.00013 0.00000 0.01457 0.01463 -1.86554 D72 0.01992 0.00016 0.00000 0.01635 0.01645 0.03637 D73 2.37687 0.00028 0.00000 0.01362 0.01373 2.39060 D74 1.62606 -0.00082 0.00000 -0.00958 -0.00971 1.61635 D75 0.03794 -0.00016 0.00000 -0.00986 -0.00986 0.02808 D76 -3.09118 -0.00044 0.00000 -0.01783 -0.01786 -3.10905 D77 -1.62900 0.00006 0.00000 0.00497 0.00500 -1.62400 D78 -0.04292 0.00022 0.00000 0.01473 0.01471 -0.02821 D79 3.09997 0.00014 0.00000 0.00775 0.00777 3.10774 D80 0.41496 -0.00077 0.00000 -0.00912 -0.00938 0.40558 D81 0.80839 -0.00062 0.00000 0.00038 0.00016 0.80855 D82 -1.53611 -0.00003 0.00000 -0.00750 -0.00764 -1.54375 D83 2.00708 0.00057 0.00000 0.04460 0.04443 2.05151 D84 1.93296 -0.00073 0.00000 -0.00067 -0.00078 1.93218 D85 2.32639 -0.00058 0.00000 0.00883 0.00877 2.33515 D86 -0.01812 0.00001 0.00000 0.00095 0.00096 -0.01715 D87 -2.75811 0.00061 0.00000 0.05305 0.05303 -2.70507 D88 -1.22445 -0.00038 0.00000 0.00946 0.00939 -1.21506 D89 -0.83102 -0.00024 0.00000 0.01897 0.01893 -0.81209 D90 3.10766 0.00036 0.00000 0.01108 0.01113 3.11879 D91 0.36767 0.00095 0.00000 0.06318 0.06320 0.43087 D92 -0.37625 0.00066 0.00000 -0.00085 -0.00083 -0.37709 D93 -0.78628 0.00058 0.00000 0.00215 0.00213 -0.78415 D94 1.58463 0.00037 0.00000 -0.00524 -0.00534 1.57929 D95 -2.06657 0.00036 0.00000 0.02693 0.02697 -2.03960 D96 -1.92943 0.00013 0.00000 -0.00953 -0.00945 -1.93889 D97 -2.33946 0.00006 0.00000 -0.00653 -0.00649 -2.34595 D98 0.03145 -0.00016 0.00000 -0.01392 -0.01396 0.01749 D99 2.66343 -0.00017 0.00000 0.01825 0.01835 2.68178 D100 1.21053 0.00023 0.00000 -0.00071 -0.00068 1.20986 D101 0.80051 0.00016 0.00000 0.00229 0.00229 0.80280 D102 -3.11177 -0.00005 0.00000 -0.00510 -0.00518 -3.11695 D103 -0.47979 -0.00006 0.00000 0.02707 0.02713 -0.45266 D104 0.00679 -0.00007 0.00000 0.00185 0.00188 0.00867 D105 0.00254 0.00038 0.00000 0.00405 0.00404 0.00658 D106 -1.86924 0.00021 0.00000 0.01033 0.01040 -1.85884 D107 1.81850 0.00020 0.00000 -0.02477 -0.02480 1.79370 D108 0.01072 -0.00027 0.00000 0.00504 0.00518 0.01590 D109 0.00647 0.00018 0.00000 0.00724 0.00734 0.01381 D110 -1.86531 0.00001 0.00000 0.01352 0.01370 -1.85161 D111 1.82243 0.00000 0.00000 -0.02158 -0.02150 1.80093 D112 1.86817 -0.00020 0.00000 -0.00084 -0.00086 1.86731 D113 1.86392 0.00025 0.00000 0.00136 0.00131 1.86523 D114 -0.00786 0.00009 0.00000 0.00764 0.00766 -0.00020 D115 -2.60330 0.00008 0.00000 -0.02746 -0.02754 -2.63084 D116 -1.70640 -0.00079 0.00000 -0.05623 -0.05615 -1.76255 D117 -1.71065 -0.00034 0.00000 -0.05404 -0.05399 -1.76464 D118 2.70075 -0.00051 0.00000 -0.04775 -0.04763 2.65312 D119 0.10531 -0.00052 0.00000 -0.08286 -0.08283 0.02248 Item Value Threshold Converged? Maximum Force 0.011069 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.085747 0.001800 NO RMS Displacement 0.015532 0.001200 NO Predicted change in Energy=-1.100189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388797 1.356187 0.129616 2 6 0 1.392167 -1.352926 0.137858 3 6 0 2.323670 -0.697415 -0.661428 4 6 0 2.319928 0.698103 -0.670733 5 1 0 1.233342 2.442489 0.028705 6 1 0 1.247092 -2.441456 0.041578 7 1 0 2.933641 -1.256821 -1.385034 8 1 0 2.931018 1.252825 -1.396698 9 6 0 0.999451 0.765211 1.438725 10 1 0 -0.001986 1.166236 1.753106 11 1 0 1.743511 1.122796 2.203399 12 6 0 0.973030 -0.755536 1.435077 13 1 0 1.671104 -1.144150 2.227643 14 1 0 -0.054298 -1.114663 1.716475 15 8 0 -2.062090 -0.011721 0.292559 16 6 0 -1.411847 -1.146248 -0.232539 17 6 0 -1.418697 1.131863 -0.220636 18 6 0 -0.280413 -0.703729 -1.088837 19 8 0 -1.874481 -2.228478 0.090035 20 6 0 -0.283216 0.704603 -1.082343 21 8 0 -1.889000 2.207526 0.112314 22 1 0 0.090705 -1.346060 -1.889974 23 1 0 0.069479 1.348775 -1.890648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709128 0.000000 3 C 2.391030 1.391493 0.000000 4 C 1.393068 2.391920 1.395554 0.000000 5 H 1.101998 3.800304 3.394716 2.170890 0.000000 6 H 3.801306 1.102368 2.166776 3.393405 4.883981 7 H 3.392421 2.169004 1.099365 2.169930 4.309822 8 H 2.172272 3.393061 2.170928 1.099169 2.515786 9 C 1.488156 2.516542 2.881575 2.489573 2.203660 10 H 2.146177 3.301343 3.835602 3.389015 2.475563 11 H 2.116807 3.243317 3.443398 2.961968 2.594447 12 C 2.517234 1.488397 2.494582 2.891649 3.503285 13 H 3.276141 2.118630 2.995354 3.495061 4.229768 14 H 3.271963 2.154312 3.388695 3.823850 4.142452 15 O 3.715689 3.708727 4.540393 4.542451 4.117358 16 C 3.773188 2.835913 3.786752 4.185665 4.465905 17 C 2.838137 3.768773 4.188779 3.790521 2.968707 18 C 2.917901 2.173422 2.638934 2.983575 3.665930 19 O 4.847719 3.382287 4.531371 5.170755 5.610727 20 C 2.165418 2.920484 2.989763 2.635493 2.560200 21 O 3.386596 4.841852 5.175322 4.539449 3.132287 22 H 3.614682 2.409554 2.629867 3.261071 4.397732 23 H 2.412907 3.628158 3.283177 2.641228 2.496939 6 7 8 9 10 6 H 0.000000 7 H 2.506597 0.000000 8 H 4.307198 2.509674 0.000000 9 C 3.506574 3.975339 3.465305 0.000000 10 H 4.183893 4.933257 4.304796 1.123624 0.000000 11 H 4.198071 4.467196 3.793123 1.125264 1.803167 12 C 2.204376 3.471067 3.985747 1.520981 2.178303 13 H 2.577143 3.828593 4.524237 2.172365 2.891764 14 H 2.501854 4.308984 4.920260 2.172892 2.281793 15 O 4.113064 5.414972 5.420682 3.360112 2.786541 16 C 2.970296 4.497081 5.096204 3.501594 3.358285 17 C 4.465848 5.099459 4.507524 2.955563 2.429796 18 C 2.575035 3.274720 3.773086 3.191302 3.413346 19 O 3.129205 5.122302 6.117407 4.363557 4.218546 20 C 3.674607 3.779812 3.275770 2.829257 2.886515 21 O 5.608307 6.123857 5.140151 3.490385 2.708746 22 H 2.503601 2.888809 3.881353 4.045185 4.426313 23 H 4.414309 3.904895 2.905443 3.505726 3.649022 11 12 13 14 15 11 H 0.000000 12 C 2.170736 0.000000 13 H 2.268232 1.125384 0.000000 14 H 2.911260 1.124081 1.799770 0.000000 15 O 4.406931 3.327245 4.354731 2.697267 0.000000 16 C 4.586790 2.936194 3.944247 2.375415 1.409148 17 C 3.984419 3.467566 4.552052 3.265098 1.408938 18 C 4.274493 2.818500 3.873168 2.844253 2.358284 19 O 5.365372 3.476638 4.279755 2.683087 2.233882 20 C 3.883119 3.169790 4.265357 3.345971 2.359633 21 O 4.329483 4.326737 5.327541 4.120244 2.233272 22 H 5.057936 3.490440 4.415110 3.616773 3.343417 23 H 4.428845 4.037942 5.073480 4.369804 3.340797 16 17 18 19 20 16 C 0.000000 17 C 2.278153 0.000000 18 C 1.486341 2.327845 0.000000 19 O 1.220371 3.405312 2.501130 0.000000 20 C 2.328439 1.488088 1.408350 3.536886 0.000000 21 O 3.405055 1.220283 3.536343 4.436084 2.502903 22 H 2.246035 3.347399 1.091850 2.925927 2.235465 23 H 3.341974 2.247366 2.231165 4.527563 1.092111 21 22 23 21 O 0.000000 22 H 4.533912 0.000000 23 H 2.930008 2.694919 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 1.383231 1.350738 0.121776 2 6 0 1.369669 -1.358255 0.145139 3 6 0 2.308005 -0.713037 -0.654529 4 6 0 2.313002 0.682404 -0.671630 5 1 0 1.234907 2.437403 0.014265 6 1 0 1.218139 -2.446384 0.054426 7 1 0 2.916975 -1.280268 -1.372866 8 1 0 2.930051 1.229241 -1.398537 9 6 0 0.985676 0.769534 1.432791 10 1 0 -0.014321 1.178534 1.741427 11 1 0 1.729302 1.126760 2.198056 12 6 0 0.949780 -0.751016 1.437533 13 1 0 1.642668 -1.139521 2.234690 14 1 0 -0.080736 -1.102165 1.717337 15 8 0 -2.076668 0.005255 0.280280 16 6 0 -1.431702 -1.136218 -0.236206 17 6 0 -1.424379 1.141923 -0.237033 18 6 0 -0.294572 -0.705546 -1.090998 19 8 0 -1.902193 -2.213727 0.090780 20 6 0 -0.288611 0.702791 -1.092369 21 8 0 -1.889112 2.222337 0.088266 22 1 0 0.075302 -1.354649 -1.887236 23 1 0 0.070893 1.340220 -1.903015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237088 0.8786714 0.6735356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6022119539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502791425687E-01 A.U. after 19 cycles Convg = 0.4222D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642248 0.001517623 0.000078558 2 6 -0.000722848 -0.002148140 0.001609970 3 6 0.001562568 -0.000586848 -0.001746328 4 6 0.001591142 0.001247667 -0.000296329 5 1 -0.000210095 0.000251856 -0.000267154 6 1 -0.000675379 -0.000058639 -0.000116854 7 1 0.000253648 -0.000048602 -0.000247532 8 1 -0.000215877 0.000038882 -0.000531763 9 6 -0.001112254 0.000386541 0.000418862 10 1 -0.000311008 -0.000050652 0.000927550 11 1 0.000136640 0.000119203 0.000414164 12 6 -0.000626505 0.000197818 0.000992865 13 1 0.000368985 0.000178669 0.000221946 14 1 0.000214492 -0.000862012 0.000543396 15 8 -0.001027244 0.000035235 0.000194964 16 6 -0.000604376 -0.000841794 0.000255392 17 6 0.000121117 0.000631646 0.000414331 18 6 0.001155760 -0.001374408 -0.000869629 19 8 -0.000252355 -0.000425549 0.000288031 20 6 0.000009316 0.000850847 -0.001188113 21 8 0.000007322 0.000442663 0.000275519 22 1 -0.000363548 0.000026202 -0.000955434 23 1 0.000058253 0.000471790 -0.000416412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148140 RMS 0.000742101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002863485 RMS 0.000413497 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08085 -0.00049 0.00370 0.00807 0.01623 Eigenvalues --- 0.01766 0.01930 0.01960 0.02211 0.02264 Eigenvalues --- 0.02313 0.02540 0.02648 0.02929 0.03110 Eigenvalues --- 0.03241 0.03489 0.03768 0.04386 0.04476 Eigenvalues --- 0.05035 0.05681 0.05883 0.06478 0.06716 Eigenvalues --- 0.08001 0.08027 0.08808 0.08929 0.10890 Eigenvalues --- 0.11403 0.12024 0.12751 0.14144 0.15636 Eigenvalues --- 0.15783 0.16496 0.17229 0.17893 0.18059 Eigenvalues --- 0.24006 0.24454 0.26159 0.26215 0.27587 Eigenvalues --- 0.28256 0.29031 0.29265 0.29443 0.29861 Eigenvalues --- 0.31164 0.31185 0.31613 0.33332 0.33932 Eigenvalues --- 0.34024 0.34699 0.42292 0.44311 0.44929 Eigenvalues --- 0.53494 0.94878 0.96384 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R10 R15 1 0.39118 0.38749 0.21529 0.21081 0.19908 D115 R5 D99 D95 D118 1 -0.16662 0.16278 0.15077 0.14780 0.14599 RFO step: Lambda0=1.248018481D-06 Lambda=-1.18700785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.02355300 RMS(Int)= 0.00061144 Iteration 2 RMS(Cart)= 0.00046957 RMS(Int)= 0.00036172 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00036172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00165 0.00000 0.00721 0.00736 2.63988 R2 2.08247 0.00002 0.00000 0.00127 0.00136 2.08384 R3 2.81221 0.00200 0.00000 0.01084 0.01053 2.82274 R4 4.09205 0.00036 0.00000 0.08866 0.08870 4.18075 R5 4.55973 0.00025 0.00000 -0.01089 -0.01102 4.54871 R6 2.62954 0.00286 0.00000 0.02333 0.02335 2.65289 R7 2.08317 0.00010 0.00000 0.00068 0.00120 2.08438 R8 2.81266 0.00150 0.00000 0.01276 0.01312 2.82579 R9 4.10717 0.00022 0.00000 -0.07528 -0.07534 4.03183 R10 4.55340 0.00055 0.00000 0.08483 0.08441 4.63781 R11 2.63722 0.00176 0.00000 0.00961 0.00980 2.64702 R12 2.07750 0.00033 0.00000 0.00111 0.00111 2.07861 R13 2.07713 0.00025 0.00000 0.00109 0.00109 2.07822 R14 4.83808 0.00028 0.00000 0.06137 0.06127 4.89935 R15 4.86611 0.00005 0.00000 -0.17064 -0.17160 4.69451 R16 2.12334 0.00045 0.00000 0.00092 0.00102 2.12436 R17 2.12644 0.00041 0.00000 0.00246 0.00246 2.12890 R18 2.87424 0.00129 0.00000 0.00690 0.00690 2.88114 R19 4.59165 0.00028 0.00000 0.08524 0.08540 4.67705 R20 2.12667 0.00032 0.00000 0.00202 0.00202 2.12869 R21 2.12421 0.00035 0.00000 -0.00120 -0.00101 2.12319 R22 4.48888 0.00043 0.00000 0.08613 0.08664 4.57552 R23 2.66290 0.00089 0.00000 0.00030 0.00012 2.66302 R24 2.66251 0.00103 0.00000 0.00922 0.00937 2.67188 R25 2.80878 0.00141 0.00000 0.01863 0.01833 2.82711 R26 2.30617 0.00055 0.00000 0.00072 0.00072 2.30689 R27 2.81208 0.00113 0.00000 0.00126 0.00148 2.81356 R28 2.30600 0.00046 0.00000 0.00096 0.00096 2.30696 R29 2.66140 0.00201 0.00000 0.00868 0.00850 2.66990 R30 2.06330 0.00031 0.00000 0.00738 0.00812 2.07142 R31 2.06379 0.00049 0.00000 0.00049 0.00081 2.06460 A1 2.10290 -0.00022 0.00000 0.00581 0.00558 2.10848 A2 2.08596 0.00028 0.00000 0.00122 0.00100 2.08695 A3 1.62322 0.00004 0.00000 -0.01524 -0.01511 1.60811 A4 1.45351 -0.00004 0.00000 -0.01517 -0.01493 1.43858 A5 2.02096 0.00004 0.00000 0.00535 0.00526 2.02622 A6 1.41945 -0.00013 0.00000 -0.00968 -0.00940 1.41005 A7 1.74248 -0.00025 0.00000 -0.00396 -0.00391 1.73857 A8 2.20466 -0.00017 0.00000 -0.00246 -0.00289 2.20177 A9 2.09798 0.00003 0.00000 0.00677 0.00645 2.10443 A10 2.09447 0.00009 0.00000 -0.01073 -0.01148 2.08299 A11 1.62107 -0.00007 0.00000 0.01492 0.01496 1.63603 A12 1.44730 -0.00011 0.00000 0.01904 0.01949 1.46680 A13 2.02126 -0.00003 0.00000 0.00472 0.00583 2.02709 A14 1.42855 -0.00009 0.00000 -0.05320 -0.05271 1.37583 A15 1.72674 -0.00002 0.00000 0.04167 0.04193 1.76867 A16 2.18982 0.00000 0.00000 0.03440 0.03336 2.22318 A17 2.06361 -0.00027 0.00000 -0.00541 -0.00536 2.05825 A18 2.10574 0.00027 0.00000 0.00636 0.00631 2.11205 A19 2.10126 0.00000 0.00000 0.00045 0.00040 2.10166 A20 2.06048 -0.00013 0.00000 -0.00190 -0.00175 2.05873 A21 2.10906 0.00010 0.00000 0.00452 0.00439 2.11346 A22 2.10316 0.00000 0.00000 -0.00019 -0.00036 2.10280 A23 1.91514 0.00021 0.00000 0.00703 0.00687 1.92201 A24 1.87402 -0.00001 0.00000 -0.00023 -0.00019 1.87382 A25 1.98176 0.00003 0.00000 -0.00162 -0.00175 1.98001 A26 1.86061 -0.00012 0.00000 0.00142 0.00141 1.86203 A27 1.91988 -0.00011 0.00000 0.00270 0.00291 1.92279 A28 1.90800 -0.00001 0.00000 -0.00933 -0.00935 1.89865 A29 1.86223 -0.00016 0.00000 -0.02195 -0.02195 1.84028 A30 1.98068 0.00008 0.00000 -0.00148 -0.00123 1.97945 A31 1.87604 0.00007 0.00000 -0.00688 -0.00720 1.86885 A32 1.92550 -0.00013 0.00000 0.01506 0.01554 1.94104 A33 1.91007 -0.00008 0.00000 -0.00730 -0.00732 1.90274 A34 1.91209 0.00008 0.00000 -0.00521 -0.00603 1.90606 A35 1.85488 -0.00002 0.00000 0.00612 0.00645 1.86133 A36 1.89775 0.00006 0.00000 -0.03672 -0.03698 1.86077 A37 1.88287 0.00027 0.00000 0.00107 0.00094 1.88381 A38 1.51804 -0.00008 0.00000 -0.01690 -0.01664 1.50139 A39 1.60450 0.00009 0.00000 0.00821 0.00799 1.61250 A40 1.58236 -0.00001 0.00000 -0.00700 -0.00700 1.57536 A41 1.90312 -0.00009 0.00000 0.00057 0.00051 1.90363 A42 2.02701 0.00003 0.00000 0.00347 0.00357 2.03058 A43 2.35304 0.00007 0.00000 -0.00397 -0.00412 2.34893 A44 1.55265 -0.00008 0.00000 0.01339 0.01327 1.56592 A45 1.60035 0.00032 0.00000 0.01247 0.01236 1.61270 A46 1.56140 -0.00017 0.00000 -0.02292 -0.02284 1.53856 A47 1.90321 0.00012 0.00000 0.00060 0.00071 1.90392 A48 2.02650 -0.00003 0.00000 -0.00489 -0.00497 2.02153 A49 2.35346 -0.00009 0.00000 0.00430 0.00426 2.35773 A50 1.74337 -0.00013 0.00000 -0.01071 -0.01106 1.73231 A51 1.87300 0.00003 0.00000 -0.00335 -0.00377 1.86923 A52 1.56853 -0.00013 0.00000 -0.01897 -0.01946 1.54907 A53 2.31039 0.00005 0.00000 0.01714 0.01690 2.32729 A54 1.29062 0.00012 0.00000 0.06119 0.06141 1.35203 A55 1.86873 -0.00004 0.00000 -0.00526 -0.00482 1.86391 A56 2.10169 0.00007 0.00000 -0.02179 -0.02325 2.07844 A57 2.20477 -0.00004 0.00000 -0.00973 -0.01186 2.19291 A58 1.75045 -0.00011 0.00000 -0.01253 -0.01243 1.73802 A59 1.87753 0.00017 0.00000 0.00194 0.00187 1.87940 A60 1.57660 -0.00002 0.00000 -0.00840 -0.00823 1.56836 A61 2.31804 0.00015 0.00000 -0.00302 -0.00302 2.31503 A62 1.29689 -0.00017 0.00000 -0.04144 -0.04107 1.25582 A63 1.86639 -0.00025 0.00000 0.00335 0.00291 1.86930 A64 2.10094 0.00011 0.00000 0.01730 0.01635 2.11729 A65 2.19664 0.00020 0.00000 0.01199 0.01111 2.20775 D1 -2.96090 0.00020 0.00000 0.04378 0.04378 -2.91712 D2 0.02642 -0.00004 0.00000 0.06148 0.06151 0.08793 D3 0.59957 -0.00007 0.00000 0.00891 0.00888 0.60845 D4 -2.69630 -0.00030 0.00000 0.02662 0.02661 -2.66969 D5 -1.19950 0.00014 0.00000 0.02234 0.02219 -1.17732 D6 1.78781 -0.00009 0.00000 0.04004 0.03992 1.82773 D7 -1.63819 0.00008 0.00000 0.02100 0.02128 -1.61690 D8 1.34913 -0.00016 0.00000 0.03870 0.03901 1.38814 D9 -2.75523 -0.00002 0.00000 -0.00753 -0.00763 -2.76287 D10 1.51231 0.00001 0.00000 -0.01272 -0.01278 1.49953 D11 -0.59890 0.00002 0.00000 0.00018 0.00017 -0.59873 D12 0.78620 -0.00021 0.00000 -0.04098 -0.04107 0.74513 D13 -1.22943 -0.00018 0.00000 -0.04617 -0.04622 -1.27565 D14 2.94254 -0.00017 0.00000 -0.03326 -0.03327 2.90927 D15 -1.02448 -0.00005 0.00000 -0.02756 -0.02753 -1.05200 D16 -3.04012 -0.00002 0.00000 -0.03275 -0.03267 -3.07279 D17 1.13186 -0.00001 0.00000 -0.01985 -0.01973 1.11213 D18 -0.93252 0.00004 0.00000 -0.03053 -0.03068 -0.96320 D19 -2.94816 0.00007 0.00000 -0.03571 -0.03583 -2.98398 D20 1.22382 0.00007 0.00000 -0.02281 -0.02288 1.20094 D21 2.97520 0.00004 0.00000 -0.00415 -0.00456 2.97064 D22 1.02745 0.00030 0.00000 -0.00328 -0.00323 1.02423 D23 0.86943 -0.00022 0.00000 -0.00121 -0.00157 0.86786 D24 -1.07831 0.00005 0.00000 -0.00033 -0.00024 -1.07855 D25 2.95709 -0.00014 0.00000 -0.03294 -0.03297 2.92412 D26 -0.01542 -0.00012 0.00000 -0.04231 -0.04223 -0.05765 D27 -0.59253 0.00009 0.00000 -0.02974 -0.02944 -0.62196 D28 2.71814 0.00010 0.00000 -0.03911 -0.03869 2.67945 D29 1.18844 0.00004 0.00000 0.02602 0.02624 1.21469 D30 -1.78407 0.00006 0.00000 0.01665 0.01698 -1.76709 D31 1.62615 0.00005 0.00000 0.02012 0.01921 1.64536 D32 -1.34637 0.00006 0.00000 0.01075 0.00995 -1.33641 D33 0.54171 0.00004 0.00000 0.03819 0.03789 0.57960 D34 -1.57283 0.00005 0.00000 0.05312 0.05280 -1.52003 D35 2.69498 0.00010 0.00000 0.04178 0.04100 2.73598 D36 -2.99067 0.00026 0.00000 0.04192 0.04165 -2.94903 D37 1.17797 0.00027 0.00000 0.05685 0.05655 1.23452 D38 -0.83740 0.00033 0.00000 0.04551 0.04475 -0.79265 D39 -1.17918 0.00011 0.00000 -0.00211 -0.00216 -1.18133 D40 2.98947 0.00012 0.00000 0.01282 0.01275 3.00221 D41 0.97409 0.00017 0.00000 0.00148 0.00095 0.97504 D42 -1.26810 0.00011 0.00000 -0.00642 -0.00654 -1.27464 D43 2.90054 0.00012 0.00000 0.00852 0.00837 2.90891 D44 0.88517 0.00018 0.00000 -0.00282 -0.00343 0.88174 D45 -2.98674 0.00000 0.00000 -0.00049 -0.00110 -2.98785 D46 -1.04075 -0.00009 0.00000 -0.01160 -0.01189 -1.05263 D47 -0.87522 0.00007 0.00000 -0.00192 -0.00198 -0.87720 D48 1.07077 -0.00002 0.00000 -0.01303 -0.01277 1.05801 D49 0.00814 -0.00006 0.00000 0.00685 0.00700 0.01514 D50 -2.97972 0.00017 0.00000 -0.01122 -0.01105 -2.99078 D51 2.98110 -0.00005 0.00000 0.01679 0.01680 2.99790 D52 -0.00676 0.00018 0.00000 -0.00128 -0.00125 -0.00801 D53 0.76018 -0.00006 0.00000 0.02646 0.02629 0.78646 D54 2.78431 -0.00003 0.00000 0.03052 0.03034 2.81466 D55 -1.43203 -0.00017 0.00000 0.02167 0.02157 -1.41046 D56 0.03850 -0.00016 0.00000 -0.02419 -0.02411 0.01439 D57 2.13383 -0.00009 0.00000 -0.03909 -0.03914 2.09469 D58 -2.12210 -0.00011 0.00000 -0.03883 -0.03891 -2.16101 D59 2.19224 0.00005 0.00000 -0.01411 -0.01414 2.17810 D60 -1.99561 0.00013 0.00000 -0.02900 -0.02917 -2.02478 D61 0.03165 0.00011 0.00000 -0.02874 -0.02895 0.00270 D62 -2.05351 -0.00017 0.00000 -0.01628 -0.01622 -2.06974 D63 0.04182 -0.00009 0.00000 -0.03118 -0.03125 0.01057 D64 2.06908 -0.00011 0.00000 -0.03092 -0.03103 2.03805 D65 1.80735 0.00012 0.00000 -0.01390 -0.01361 1.79374 D66 -0.09550 0.00000 0.00000 -0.01472 -0.01478 -0.11028 D67 -2.44905 0.00009 0.00000 -0.01848 -0.01844 -2.46749 D68 -0.71419 -0.00007 0.00000 0.04341 0.04283 -0.67136 D69 1.47844 0.00000 0.00000 0.04840 0.04789 1.52633 D70 -2.74281 -0.00007 0.00000 0.04047 0.03967 -2.70314 D71 -1.86554 0.00030 0.00000 -0.02412 -0.02356 -1.88910 D72 0.03637 0.00021 0.00000 -0.02421 -0.02378 0.01259 D73 2.39060 0.00028 0.00000 -0.02819 -0.02794 2.36266 D74 1.61635 -0.00007 0.00000 -0.00524 -0.00547 1.61088 D75 0.02808 -0.00014 0.00000 -0.00809 -0.00818 0.01990 D76 -3.10905 -0.00012 0.00000 -0.02157 -0.02178 -3.13083 D77 -1.62400 -0.00014 0.00000 -0.00616 -0.00598 -1.62999 D78 -0.02821 0.00018 0.00000 0.01165 0.01168 -0.01653 D79 3.10774 0.00009 0.00000 0.01267 0.01284 3.12058 D80 0.40558 0.00006 0.00000 0.00670 0.00632 0.41190 D81 0.80855 0.00009 0.00000 0.02519 0.02501 0.83356 D82 -1.54375 0.00010 0.00000 0.01627 0.01622 -1.52753 D83 2.05151 0.00014 0.00000 0.08983 0.08931 2.14082 D84 1.93218 0.00001 0.00000 -0.00834 -0.00853 1.92365 D85 2.33515 0.00003 0.00000 0.01014 0.01016 2.34531 D86 -0.01715 0.00005 0.00000 0.00123 0.00137 -0.01578 D87 -2.70507 0.00009 0.00000 0.07479 0.07446 -2.63061 D88 -1.21506 -0.00002 0.00000 0.00874 0.00861 -1.20645 D89 -0.81209 0.00000 0.00000 0.02722 0.02729 -0.78479 D90 3.11879 0.00001 0.00000 0.01831 0.01850 3.13730 D91 0.43087 0.00006 0.00000 0.09187 0.09159 0.52247 D92 -0.37709 -0.00019 0.00000 0.00939 0.00948 -0.36760 D93 -0.78415 -0.00020 0.00000 0.01347 0.01343 -0.77071 D94 1.57929 -0.00012 0.00000 0.00754 0.00745 1.58675 D95 -2.03960 0.00004 0.00000 0.07048 0.07075 -1.96885 D96 -1.93889 -0.00022 0.00000 -0.00910 -0.00886 -1.94775 D97 -2.34595 -0.00023 0.00000 -0.00502 -0.00491 -2.35086 D98 0.01749 -0.00016 0.00000 -0.01095 -0.01089 0.00660 D99 2.68178 0.00000 0.00000 0.05200 0.05241 2.73419 D100 1.20986 -0.00011 0.00000 -0.01034 -0.01029 1.19957 D101 0.80280 -0.00013 0.00000 -0.00626 -0.00634 0.79645 D102 -3.11695 -0.00005 0.00000 -0.01220 -0.01232 -3.12927 D103 -0.45266 0.00011 0.00000 0.05075 0.05098 -0.40168 D104 0.00867 0.00006 0.00000 0.00943 0.00951 0.01818 D105 0.00658 0.00001 0.00000 0.01057 0.01057 0.01716 D106 -1.85884 0.00022 0.00000 0.02135 0.02153 -1.83731 D107 1.79370 0.00008 0.00000 -0.04771 -0.04768 1.74602 D108 0.01590 0.00011 0.00000 0.01723 0.01777 0.03367 D109 0.01381 0.00007 0.00000 0.01837 0.01883 0.03264 D110 -1.85161 0.00027 0.00000 0.02914 0.02978 -1.82183 D111 1.80093 0.00014 0.00000 -0.03992 -0.03943 1.76151 D112 1.86731 -0.00009 0.00000 -0.00620 -0.00641 1.86090 D113 1.86523 -0.00014 0.00000 -0.00506 -0.00535 1.85988 D114 -0.00020 0.00007 0.00000 0.00572 0.00560 0.00540 D115 -2.63084 -0.00007 0.00000 -0.06334 -0.06360 -2.69444 D116 -1.76255 -0.00010 0.00000 -0.08933 -0.08932 -1.85187 D117 -1.76464 -0.00014 0.00000 -0.08819 -0.08826 -1.85290 D118 2.65312 0.00006 0.00000 -0.07741 -0.07731 2.57582 D119 0.02248 -0.00007 0.00000 -0.14647 -0.14651 -0.12403 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.157157 0.001800 NO RMS Displacement 0.023596 0.001200 NO Predicted change in Energy=-5.326760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405809 1.374036 0.142505 2 6 0 1.355494 -1.338705 0.127675 3 6 0 2.316739 -0.691571 -0.664806 4 6 0 2.333949 0.709062 -0.662399 5 1 0 1.231714 2.456822 0.027376 6 1 0 1.163928 -2.418294 0.007631 7 1 0 2.933682 -1.254849 -1.380344 8 1 0 2.969753 1.260372 -1.370391 9 6 0 1.008945 0.780637 1.454606 10 1 0 0.014504 1.191673 1.780004 11 1 0 1.764458 1.118833 2.218790 12 6 0 0.969758 -0.743456 1.444085 13 1 0 1.697312 -1.134674 2.209924 14 1 0 -0.050491 -1.089225 1.763287 15 8 0 -2.067227 -0.036278 0.280307 16 6 0 -1.411284 -1.170848 -0.237735 17 6 0 -1.422199 1.112119 -0.233726 18 6 0 -0.275456 -0.725855 -1.103772 19 8 0 -1.855792 -2.255830 0.102063 20 6 0 -0.289635 0.686921 -1.101626 21 8 0 -1.893648 2.184908 0.108608 22 1 0 0.036107 -1.360269 -1.941617 23 1 0 0.104487 1.341880 -1.882226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713248 0.000000 3 C 2.397557 1.403851 0.000000 4 C 1.396963 2.403111 1.400741 0.000000 5 H 1.102719 3.798869 3.401291 2.178389 0.000000 6 H 3.802429 1.103005 2.182364 3.405620 4.875627 7 H 3.400662 2.184452 1.099952 2.175332 4.319129 8 H 2.178920 3.406645 2.175858 1.099745 2.531013 9 C 1.493731 2.524372 2.893031 2.498493 2.212738 10 H 2.156476 3.306246 3.850193 3.402657 2.480707 11 H 2.122431 3.252616 3.449305 2.965381 2.622275 12 C 2.523495 1.495343 2.502892 2.899673 3.509625 13 H 3.263866 2.119960 2.973903 3.472018 4.228373 14 H 3.288678 2.171235 3.414314 3.847512 4.151131 15 O 3.750994 3.665329 4.532306 4.562299 4.142769 16 C 3.815368 2.795848 3.782889 4.212027 4.496189 17 C 2.864923 3.721925 4.173582 3.801955 2.986579 18 C 2.964693 2.133552 2.629323 3.010447 3.698715 19 O 4.880124 3.339781 4.521615 5.189308 5.634480 20 C 2.212357 2.884578 2.980644 2.660189 2.592625 21 O 3.397805 4.793030 5.157486 4.543693 3.138220 22 H 3.700821 2.454223 2.697903 3.346432 4.458318 23 H 2.407075 3.576346 3.242081 2.618957 2.481999 6 7 8 9 10 6 H 0.000000 7 H 2.532214 0.000000 8 H 4.323485 2.515499 0.000000 9 C 3.514387 3.985568 3.472106 0.000000 10 H 4.182624 4.949229 4.320093 1.124165 0.000000 11 H 4.214396 4.467126 3.788797 1.126568 1.805596 12 C 2.214990 3.477919 3.992064 1.524633 2.184051 13 H 2.604280 3.799089 4.491548 2.170892 2.903199 14 H 2.514670 4.337642 4.945949 2.171191 2.281886 15 O 4.023520 5.408490 5.456855 3.392515 2.844391 16 C 2.871941 4.493478 5.136850 3.539748 3.418428 17 C 4.382935 5.088317 4.539077 2.978389 2.474986 18 C 2.484229 3.264184 3.814127 3.234888 3.475220 19 O 3.025561 5.112588 6.149608 4.388191 4.266002 20 C 3.603561 3.773318 3.320345 2.868695 2.941270 21 O 5.527064 6.111630 5.166708 3.494099 2.724174 22 H 2.488164 2.953317 3.974963 4.130885 4.512576 23 H 4.339686 3.872884 2.911763 3.502497 3.666414 11 12 13 14 15 11 H 0.000000 12 C 2.167911 0.000000 13 H 2.254525 1.126453 0.000000 14 H 2.894313 1.123545 1.804540 0.000000 15 O 4.446775 3.328326 4.370543 2.715724 0.000000 16 C 4.621958 2.946276 3.956731 2.421263 1.409211 17 C 4.021152 3.461165 4.555310 3.273464 1.413898 18 C 4.313183 2.835920 3.878083 2.898737 2.366777 19 O 5.382852 3.474482 4.280727 2.716569 2.236713 20 C 3.928233 3.180046 4.269957 3.379292 2.364865 21 O 4.355585 4.307889 5.322607 4.105501 2.234564 22 H 5.142191 3.565829 4.477252 3.715814 3.333753 23 H 4.429852 4.020157 5.041438 4.384525 3.360388 16 17 18 19 20 16 C 0.000000 17 C 2.282997 0.000000 18 C 1.496043 2.334555 0.000000 19 O 1.220752 3.412307 2.508450 0.000000 20 C 2.335746 1.488874 1.412849 3.544220 0.000000 21 O 3.407892 1.220792 3.544143 4.440904 2.506290 22 H 2.243666 3.340097 1.096146 2.925395 2.236667 23 H 3.363884 2.258564 2.241846 4.552319 1.092538 21 22 23 21 O 0.000000 22 H 4.527213 0.000000 23 H 2.943920 2.703666 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 1.447290 1.326511 0.119257 2 6 0 1.286826 -1.381899 0.141283 3 6 0 2.272693 -0.785142 -0.660430 4 6 0 2.346777 0.613540 -0.677048 5 1 0 1.317188 2.413817 -0.010468 6 1 0 1.051440 -2.454341 0.036011 7 1 0 2.865469 -1.382656 -1.368588 8 1 0 3.003673 1.128926 -1.392803 9 6 0 1.028086 0.767548 1.439507 10 1 0 0.051515 1.223013 1.759833 11 1 0 1.797546 1.085091 2.198620 12 6 0 0.927021 -0.753698 1.449699 13 1 0 1.638922 -1.163741 2.220386 14 1 0 -0.106080 -1.053379 1.774119 15 8 0 -2.080007 0.060447 0.278072 16 6 0 -1.471251 -1.106745 -0.224874 17 6 0 -1.389432 1.174625 -0.251854 18 6 0 -0.319234 -0.720032 -1.097487 19 8 0 -1.959085 -2.168072 0.129863 20 6 0 -0.276020 0.692053 -1.114514 21 8 0 -1.816548 2.270219 0.076140 22 1 0 -0.034608 -1.377868 -1.926810 23 1 0 0.143524 1.319828 -1.904147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2158670 0.8756981 0.6730016 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8698772629 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.495257018003E-01 A.U. after 15 cycles Convg = 0.7667D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660580 -0.004206730 -0.000062304 2 6 0.000501601 0.004062169 -0.003863234 3 6 -0.004346966 0.002780654 0.004609766 4 6 -0.001548533 -0.004976118 0.004109566 5 1 0.000613376 -0.000972842 0.000279469 6 1 0.002173986 0.000053935 0.001624155 7 1 -0.001167797 0.000183247 0.000404702 8 1 -0.001476539 -0.000287428 -0.000455059 9 6 0.001075412 -0.000003894 -0.004334086 10 1 0.000293743 -0.000282740 -0.000464917 11 1 -0.000581121 0.000621918 -0.000464266 12 6 0.001757261 0.001512282 -0.003329779 13 1 -0.000613219 -0.000121716 -0.000257002 14 1 0.000506458 -0.001640913 -0.001181391 15 8 0.002364753 0.000407524 -0.002155828 16 6 0.002418467 0.002838248 -0.000205705 17 6 0.001306658 -0.002499102 -0.000929518 18 6 -0.003807960 0.001782122 0.001241787 19 8 0.000082679 0.001144225 -0.000652795 20 6 0.000830377 -0.000066327 0.004364361 21 8 0.000731425 -0.000773391 -0.000209995 22 1 0.001959561 0.001239622 0.002386908 23 1 -0.002413043 -0.000794744 -0.000454834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976118 RMS 0.002049570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007831136 RMS 0.001129762 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08154 0.00266 0.00489 0.00951 0.01610 Eigenvalues --- 0.01765 0.01941 0.01956 0.02168 0.02269 Eigenvalues --- 0.02317 0.02524 0.02630 0.02941 0.03095 Eigenvalues --- 0.03227 0.03493 0.03773 0.04412 0.04475 Eigenvalues --- 0.05024 0.05670 0.05878 0.06501 0.06700 Eigenvalues --- 0.07898 0.07941 0.08641 0.08947 0.10821 Eigenvalues --- 0.11424 0.12043 0.12755 0.14101 0.15681 Eigenvalues --- 0.15818 0.16504 0.17228 0.17872 0.18067 Eigenvalues --- 0.23990 0.24458 0.26240 0.26366 0.27667 Eigenvalues --- 0.28382 0.28931 0.29256 0.29557 0.29917 Eigenvalues --- 0.31172 0.31193 0.31649 0.33439 0.33933 Eigenvalues --- 0.34025 0.34705 0.42307 0.44513 0.45026 Eigenvalues --- 0.54110 0.94878 0.96428 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R15 R10 1 0.39338 0.38642 0.21042 0.20730 0.20614 R5 D115 D118 D99 D95 1 0.16597 -0.16175 0.15035 0.14623 0.14324 RFO step: Lambda0=1.019317614D-05 Lambda=-1.53338457D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01821301 RMS(Int)= 0.00031672 Iteration 2 RMS(Cart)= 0.00027306 RMS(Int)= 0.00018961 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63988 -0.00433 0.00000 -0.00611 -0.00603 2.63385 R2 2.08384 -0.00016 0.00000 -0.00108 -0.00104 2.08280 R3 2.82274 -0.00535 0.00000 -0.00772 -0.00791 2.81484 R4 4.18075 -0.00121 0.00000 -0.05921 -0.05919 4.12156 R5 4.54871 0.00000 0.00000 0.01587 0.01580 4.56451 R6 2.65289 -0.00783 0.00000 -0.01739 -0.01738 2.63551 R7 2.08438 -0.00045 0.00000 -0.00160 -0.00136 2.08301 R8 2.82579 -0.00446 0.00000 -0.00998 -0.00991 2.81588 R9 4.03183 -0.00069 0.00000 0.05299 0.05294 4.08476 R10 4.63781 -0.00142 0.00000 -0.04918 -0.04941 4.58840 R11 2.64702 -0.00567 0.00000 -0.00768 -0.00759 2.63943 R12 2.07861 -0.00101 0.00000 -0.00098 -0.00098 2.07762 R13 2.07822 -0.00070 0.00000 -0.00054 -0.00054 2.07767 R14 4.89935 -0.00120 0.00000 -0.04277 -0.04280 4.85655 R15 4.69451 0.00017 0.00000 0.11795 0.11747 4.81198 R16 2.12436 -0.00081 0.00000 -0.00079 -0.00073 2.12363 R17 2.12890 -0.00052 0.00000 -0.00080 -0.00080 2.12810 R18 2.88114 -0.00209 0.00000 -0.00493 -0.00484 2.87630 R19 4.67705 -0.00068 0.00000 -0.08202 -0.08203 4.59502 R20 2.12869 -0.00053 0.00000 -0.00090 -0.00090 2.12779 R21 2.12319 -0.00073 0.00000 0.00045 0.00051 2.12371 R22 4.57552 -0.00104 0.00000 -0.03055 -0.03011 4.54541 R23 2.66302 -0.00222 0.00000 0.00005 -0.00010 2.66293 R24 2.67188 -0.00275 0.00000 -0.00731 -0.00726 2.66462 R25 2.82711 -0.00434 0.00000 -0.01269 -0.01276 2.81435 R26 2.30689 -0.00123 0.00000 -0.00063 -0.00063 2.30626 R27 2.81356 -0.00415 0.00000 -0.00244 -0.00231 2.81125 R28 2.30696 -0.00102 0.00000 -0.00064 -0.00064 2.30633 R29 2.66990 -0.00438 0.00000 -0.00529 -0.00542 2.66448 R30 2.07142 -0.00119 0.00000 -0.00594 -0.00559 2.06583 R31 2.06460 -0.00130 0.00000 -0.00063 -0.00042 2.06418 A1 2.10848 0.00061 0.00000 -0.00436 -0.00448 2.10400 A2 2.08695 -0.00087 0.00000 0.00145 0.00141 2.08836 A3 1.60811 -0.00038 0.00000 0.01035 0.01047 1.61858 A4 1.43858 0.00019 0.00000 0.01063 0.01081 1.44939 A5 2.02622 0.00013 0.00000 -0.00275 -0.00272 2.02350 A6 1.41005 0.00000 0.00000 0.00502 0.00518 1.41523 A7 1.73857 0.00076 0.00000 -0.00185 -0.00194 1.73663 A8 2.20177 0.00045 0.00000 -0.00313 -0.00349 2.19829 A9 2.10443 0.00014 0.00000 -0.00197 -0.00210 2.10233 A10 2.08299 -0.00034 0.00000 0.00640 0.00605 2.08904 A11 1.63603 -0.00012 0.00000 -0.01222 -0.01214 1.62389 A12 1.46680 -0.00013 0.00000 -0.01583 -0.01566 1.45114 A13 2.02709 -0.00007 0.00000 -0.00468 -0.00418 2.02291 A14 1.37583 0.00074 0.00000 0.03704 0.03725 1.41308 A15 1.76867 0.00027 0.00000 -0.02689 -0.02689 1.74177 A16 2.22318 0.00018 0.00000 -0.02074 -0.02127 2.20191 A17 2.05825 0.00102 0.00000 0.00344 0.00348 2.06173 A18 2.11205 -0.00102 0.00000 -0.00472 -0.00476 2.10729 A19 2.10166 0.00000 0.00000 0.00016 0.00013 2.10179 A20 2.05873 0.00071 0.00000 0.00293 0.00295 2.06168 A21 2.11346 -0.00060 0.00000 -0.00522 -0.00538 2.10808 A22 2.10280 -0.00015 0.00000 -0.00092 -0.00111 2.10170 A23 1.92201 0.00006 0.00000 0.00064 0.00048 1.92249 A24 1.87382 -0.00005 0.00000 -0.00081 -0.00067 1.87316 A25 1.98001 -0.00038 0.00000 0.00117 0.00098 1.98098 A26 1.86203 -0.00017 0.00000 -0.00493 -0.00499 1.85704 A27 1.92279 0.00039 0.00000 -0.00185 -0.00156 1.92123 A28 1.89865 0.00013 0.00000 0.00550 0.00547 1.90412 A29 1.84028 -0.00056 0.00000 0.02082 0.02076 1.86104 A30 1.97945 -0.00014 0.00000 0.00194 0.00222 1.98167 A31 1.86885 -0.00014 0.00000 0.00452 0.00436 1.87321 A32 1.94104 -0.00007 0.00000 -0.01614 -0.01620 1.92484 A33 1.90274 0.00015 0.00000 0.00263 0.00252 1.90527 A34 1.90606 0.00029 0.00000 0.01150 0.01122 1.91728 A35 1.86133 -0.00010 0.00000 -0.00477 -0.00453 1.85680 A36 1.86077 -0.00048 0.00000 0.01603 0.01537 1.87614 A37 1.88381 -0.00033 0.00000 -0.00026 -0.00031 1.88350 A38 1.50139 0.00052 0.00000 0.02617 0.02621 1.52761 A39 1.61250 -0.00003 0.00000 -0.00687 -0.00698 1.60551 A40 1.57536 -0.00024 0.00000 -0.00323 -0.00313 1.57224 A41 1.90363 -0.00019 0.00000 -0.00036 -0.00039 1.90323 A42 2.03058 0.00010 0.00000 -0.00326 -0.00322 2.02736 A43 2.34893 0.00009 0.00000 0.00374 0.00366 2.35259 A44 1.56592 0.00025 0.00000 -0.01217 -0.01229 1.55363 A45 1.61270 -0.00005 0.00000 -0.00700 -0.00711 1.60559 A46 1.53856 -0.00015 0.00000 0.01732 0.01744 1.55600 A47 1.90392 -0.00034 0.00000 -0.00065 -0.00054 1.90338 A48 2.02153 0.00036 0.00000 0.00423 0.00417 2.02569 A49 2.35773 -0.00001 0.00000 -0.00358 -0.00363 2.35409 A50 1.73231 0.00020 0.00000 0.00966 0.00942 1.74173 A51 1.86923 -0.00004 0.00000 0.00565 0.00545 1.87468 A52 1.54907 0.00019 0.00000 0.01511 0.01480 1.56387 A53 2.32729 -0.00018 0.00000 -0.00867 -0.00877 2.31851 A54 1.35203 0.00011 0.00000 -0.03722 -0.03715 1.31487 A55 1.86391 0.00025 0.00000 0.00246 0.00269 1.86659 A56 2.07844 0.00022 0.00000 0.01868 0.01833 2.09677 A57 2.19291 -0.00046 0.00000 0.00361 0.00272 2.19563 A58 1.73802 0.00000 0.00000 0.00802 0.00808 1.74610 A59 1.87940 -0.00056 0.00000 -0.00381 -0.00388 1.87552 A60 1.56836 -0.00001 0.00000 0.00514 0.00526 1.57363 A61 2.31503 -0.00048 0.00000 -0.00037 -0.00040 2.31462 A62 1.25582 0.00058 0.00000 0.03066 0.03086 1.28668 A63 1.86930 0.00061 0.00000 -0.00118 -0.00143 1.86787 A64 2.11729 -0.00053 0.00000 -0.01232 -0.01277 2.10452 A65 2.20775 -0.00027 0.00000 -0.00626 -0.00667 2.20108 D1 -2.91712 -0.00021 0.00000 -0.02667 -0.02670 -2.94382 D2 0.08793 -0.00053 0.00000 -0.05343 -0.05341 0.03452 D3 0.60845 0.00014 0.00000 -0.00914 -0.00921 0.59923 D4 -2.66969 -0.00018 0.00000 -0.03589 -0.03592 -2.70561 D5 -1.17732 -0.00037 0.00000 -0.01332 -0.01339 -1.19071 D6 1.82773 -0.00069 0.00000 -0.04008 -0.04010 1.78763 D7 -1.61690 -0.00028 0.00000 -0.01234 -0.01217 -1.62907 D8 1.38814 -0.00060 0.00000 -0.03910 -0.03888 1.34927 D9 -2.76287 0.00022 0.00000 0.01809 0.01797 -2.74489 D10 1.49953 0.00041 0.00000 0.02406 0.02401 1.52355 D11 -0.59873 0.00051 0.00000 0.01701 0.01701 -0.58172 D12 0.74513 0.00045 0.00000 0.03523 0.03512 0.78025 D13 -1.27565 0.00064 0.00000 0.04119 0.04115 -1.23450 D14 2.90927 0.00073 0.00000 0.03415 0.03415 2.94343 D15 -1.05200 0.00001 0.00000 0.02953 0.02951 -1.02250 D16 -3.07279 0.00020 0.00000 0.03550 0.03554 -3.03724 D17 1.11213 0.00030 0.00000 0.02845 0.02854 1.14068 D18 -0.96320 0.00008 0.00000 0.03241 0.03227 -0.93093 D19 -2.98398 0.00027 0.00000 0.03838 0.03830 -2.94568 D20 1.20094 0.00036 0.00000 0.03133 0.03130 1.23224 D21 2.97064 -0.00062 0.00000 0.00409 0.00383 2.97447 D22 1.02423 -0.00111 0.00000 0.00328 0.00330 1.02752 D23 0.86786 0.00024 0.00000 0.00062 0.00036 0.86823 D24 -1.07855 -0.00025 0.00000 -0.00020 -0.00017 -1.07872 D25 2.92412 0.00078 0.00000 0.02324 0.02322 2.94734 D26 -0.05765 0.00078 0.00000 0.03107 0.03113 -0.02653 D27 -0.62196 -0.00001 0.00000 0.02149 0.02164 -0.60032 D28 2.67945 -0.00001 0.00000 0.02932 0.02954 2.70899 D29 1.21469 0.00016 0.00000 -0.01585 -0.01579 1.19890 D30 -1.76709 0.00016 0.00000 -0.00802 -0.00788 -1.77497 D31 1.64536 0.00001 0.00000 -0.01137 -0.01178 1.63357 D32 -1.33641 0.00001 0.00000 -0.00354 -0.00388 -1.34029 D33 0.57960 -0.00012 0.00000 -0.01332 -0.01352 0.56609 D34 -1.52003 -0.00012 0.00000 -0.02086 -0.02104 -1.54107 D35 2.73598 0.00011 0.00000 -0.00918 -0.00959 2.72638 D36 -2.94903 -0.00082 0.00000 -0.01453 -0.01470 -2.96372 D37 1.23452 -0.00082 0.00000 -0.02207 -0.02222 1.21230 D38 -0.79265 -0.00059 0.00000 -0.01039 -0.01077 -0.80342 D39 -1.18133 -0.00003 0.00000 0.01564 0.01548 -1.16586 D40 3.00221 -0.00004 0.00000 0.00810 0.00795 3.01017 D41 0.97504 0.00020 0.00000 0.01978 0.01940 0.99444 D42 -1.27464 0.00025 0.00000 0.02097 0.02083 -1.25381 D43 2.90891 0.00025 0.00000 0.01343 0.01330 2.92221 D44 0.88174 0.00048 0.00000 0.02511 0.02475 0.90649 D45 -2.98785 0.00007 0.00000 0.00240 0.00204 -2.98580 D46 -1.05263 0.00041 0.00000 0.01050 0.01035 -1.04229 D47 -0.87720 -0.00026 0.00000 0.00044 0.00037 -0.87683 D48 1.05801 0.00008 0.00000 0.00854 0.00868 1.06669 D49 0.01514 -0.00009 0.00000 -0.01042 -0.01031 0.00483 D50 -2.99078 0.00027 0.00000 0.01652 0.01664 -2.97413 D51 2.99790 -0.00019 0.00000 -0.01868 -0.01865 2.97925 D52 -0.00801 0.00017 0.00000 0.00826 0.00830 0.00029 D53 0.78646 -0.00006 0.00000 -0.02639 -0.02664 0.75982 D54 2.81466 -0.00017 0.00000 -0.02976 -0.02995 2.78470 D55 -1.41046 0.00010 0.00000 -0.02703 -0.02712 -1.43758 D56 0.01439 0.00007 0.00000 -0.00354 -0.00349 0.01089 D57 2.09469 -0.00009 0.00000 0.00522 0.00521 2.09990 D58 -2.16101 0.00004 0.00000 0.00735 0.00749 -2.15352 D59 2.17810 0.00018 0.00000 -0.00326 -0.00335 2.17475 D60 -2.02478 0.00002 0.00000 0.00549 0.00535 -2.01942 D61 0.00270 0.00015 0.00000 0.00763 0.00764 0.01034 D62 -2.06974 0.00028 0.00000 -0.00705 -0.00707 -2.07681 D63 0.01057 0.00012 0.00000 0.00170 0.00163 0.01220 D64 2.03805 0.00025 0.00000 0.00384 0.00392 2.04197 D65 1.79374 -0.00013 0.00000 0.02073 0.02093 1.81467 D66 -0.11028 0.00020 0.00000 0.02197 0.02194 -0.08834 D67 -2.46749 0.00021 0.00000 0.02506 0.02507 -2.44242 D68 -0.67136 -0.00049 0.00000 -0.04928 -0.04962 -0.72097 D69 1.52633 -0.00050 0.00000 -0.04986 -0.05017 1.47615 D70 -2.70314 -0.00023 0.00000 -0.04340 -0.04385 -2.74699 D71 -1.88910 0.00037 0.00000 0.03674 0.03698 -1.85212 D72 0.01259 0.00019 0.00000 0.03732 0.03747 0.05006 D73 2.36266 0.00026 0.00000 0.04054 0.04066 2.40332 D74 1.61088 0.00016 0.00000 0.00126 0.00110 1.61198 D75 0.01990 0.00001 0.00000 -0.00049 -0.00055 0.01935 D76 -3.13083 0.00014 0.00000 0.01094 0.01079 -3.12003 D77 -1.62999 0.00003 0.00000 0.01064 0.01080 -1.61918 D78 -0.01653 0.00006 0.00000 -0.00099 -0.00097 -0.01750 D79 3.12058 0.00009 0.00000 -0.00261 -0.00250 3.11808 D80 0.41190 -0.00051 0.00000 -0.01288 -0.01297 0.39893 D81 0.83356 -0.00067 0.00000 -0.02600 -0.02596 0.80760 D82 -1.52753 -0.00061 0.00000 -0.02346 -0.02338 -1.55091 D83 2.14082 -0.00047 0.00000 -0.06351 -0.06370 2.07713 D84 1.92365 0.00002 0.00000 0.01244 0.01236 1.93601 D85 2.34531 -0.00014 0.00000 -0.00068 -0.00064 2.34467 D86 -0.01578 -0.00008 0.00000 0.00186 0.00195 -0.01384 D87 -2.63061 0.00006 0.00000 -0.03819 -0.03837 -2.66898 D88 -1.20645 -0.00014 0.00000 -0.00187 -0.00193 -1.20838 D89 -0.78479 -0.00031 0.00000 -0.01499 -0.01492 -0.79972 D90 3.13730 -0.00025 0.00000 -0.01245 -0.01234 3.12495 D91 0.52247 -0.00011 0.00000 -0.05250 -0.05266 0.46981 D92 -0.36760 0.00054 0.00000 -0.01184 -0.01183 -0.37943 D93 -0.77071 0.00046 0.00000 -0.01461 -0.01468 -0.78539 D94 1.58675 0.00012 0.00000 -0.01315 -0.01327 1.57348 D95 -1.96885 -0.00035 0.00000 -0.05757 -0.05746 -2.02631 D96 -1.94775 0.00032 0.00000 0.00350 0.00366 -1.94408 D97 -2.35086 0.00023 0.00000 0.00073 0.00082 -2.35004 D98 0.00660 -0.00011 0.00000 0.00219 0.00223 0.00883 D99 2.73419 -0.00058 0.00000 -0.04223 -0.04196 2.69223 D100 1.19957 0.00029 0.00000 0.00554 0.00557 1.20513 D101 0.79645 0.00020 0.00000 0.00277 0.00272 0.79917 D102 -3.12927 -0.00014 0.00000 0.00423 0.00413 -3.12514 D103 -0.40168 -0.00061 0.00000 -0.04019 -0.04006 -0.44175 D104 0.01818 -0.00017 0.00000 -0.00946 -0.00942 0.00876 D105 0.01716 0.00015 0.00000 -0.01028 -0.01026 0.00690 D106 -1.83731 -0.00019 0.00000 -0.01643 -0.01632 -1.85364 D107 1.74602 0.00038 0.00000 0.03273 0.03278 1.77881 D108 0.03367 -0.00030 0.00000 -0.01557 -0.01533 0.01834 D109 0.03264 0.00002 0.00000 -0.01638 -0.01616 0.01648 D110 -1.82183 -0.00032 0.00000 -0.02254 -0.02222 -1.84405 D111 1.76151 0.00024 0.00000 0.02663 0.02688 1.78839 D112 1.86090 0.00014 0.00000 0.00460 0.00446 1.86536 D113 1.85988 0.00046 0.00000 0.00379 0.00362 1.86350 D114 0.00540 0.00012 0.00000 -0.00237 -0.00244 0.00296 D115 -2.69444 0.00068 0.00000 0.04679 0.04666 -2.64778 D116 -1.85187 0.00028 0.00000 0.05387 0.05379 -1.79808 D117 -1.85290 0.00059 0.00000 0.05306 0.05295 -1.79995 D118 2.57582 0.00025 0.00000 0.04690 0.04689 2.62270 D119 -0.12403 0.00082 0.00000 0.09606 0.09599 -0.02804 Item Value Threshold Converged? Maximum Force 0.007831 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.104677 0.001800 NO RMS Displacement 0.018219 0.001200 NO Predicted change in Energy=-8.582142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395722 1.360351 0.136031 2 6 0 1.382290 -1.350894 0.135798 3 6 0 2.321129 -0.697619 -0.662241 4 6 0 2.325768 0.699098 -0.664197 5 1 0 1.235799 2.445605 0.029141 6 1 0 1.219320 -2.436119 0.032093 7 1 0 2.928958 -1.257399 -1.387458 8 1 0 2.937136 1.252718 -1.391207 9 6 0 0.994501 0.768234 1.442617 10 1 0 -0.009980 1.163789 1.754756 11 1 0 1.731653 1.127903 2.214266 12 6 0 0.978960 -0.753758 1.440080 13 1 0 1.698719 -1.132050 2.218966 14 1 0 -0.038011 -1.125533 1.740940 15 8 0 -2.066726 -0.013526 0.282726 16 6 0 -1.412178 -1.149863 -0.233060 17 6 0 -1.417896 1.129710 -0.227461 18 6 0 -0.277546 -0.709444 -1.091331 19 8 0 -1.870955 -2.231380 0.097498 20 6 0 -0.283703 0.700521 -1.089153 21 8 0 -1.885206 2.206059 0.108106 22 1 0 0.071964 -1.346134 -1.908357 23 1 0 0.081189 1.347142 -1.890334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711279 0.000000 3 C 2.393503 1.394652 0.000000 4 C 1.393774 2.394287 1.396726 0.000000 5 H 1.102169 3.800821 3.396441 2.172335 0.000000 6 H 3.801988 1.102283 2.172203 3.396857 4.881753 7 H 3.394767 2.172840 1.099431 2.171364 4.311122 8 H 2.172555 3.395303 2.171329 1.099458 2.516926 9 C 1.489547 2.519695 2.887750 2.493135 2.206743 10 H 2.152884 3.298950 3.839373 3.394554 2.484505 11 H 2.118004 3.253692 3.457499 2.970252 2.599419 12 C 2.518668 1.490100 2.494859 2.890098 3.506086 13 H 3.262283 2.118397 2.979510 3.472596 4.220100 14 H 3.288000 2.155115 3.394691 3.834243 4.160033 15 O 3.727949 3.702142 4.540288 4.549561 4.125324 16 C 3.784403 2.825866 3.785010 4.192467 4.473021 17 C 2.846361 3.758510 4.184313 3.793572 2.973134 18 C 2.930921 2.161565 2.633889 2.990599 3.674235 19 O 4.855224 3.370508 4.528045 5.174975 5.615228 20 C 2.181037 2.912790 2.987006 2.643848 2.569978 21 O 3.388288 4.830033 5.168949 4.538688 3.131180 22 H 3.641005 2.428076 2.651815 3.287939 4.414260 23 H 2.415436 3.616280 3.272093 2.638468 2.494821 6 7 8 9 10 6 H 0.000000 7 H 2.515426 0.000000 8 H 4.310938 2.510132 0.000000 9 C 3.508277 3.981789 3.469743 0.000000 10 H 4.175894 4.936904 4.311669 1.123777 0.000000 11 H 4.210299 4.482813 3.803709 1.126142 1.801589 12 C 2.206930 3.471472 3.984543 1.522073 2.180369 13 H 2.590914 3.812544 4.500460 2.170189 2.899314 14 H 2.493727 4.313603 4.931320 2.177483 2.289536 15 O 4.090217 5.412356 5.426238 3.365651 2.789829 16 C 2.941011 4.493291 5.101982 3.504154 3.357165 17 C 4.442681 5.093037 4.509517 2.956262 2.431579 18 C 2.546389 3.266438 3.778119 3.197269 3.417720 19 O 3.097740 5.117900 6.121512 4.360948 4.211521 20 C 3.654420 3.774074 3.281762 2.836944 2.894367 21 O 5.585130 6.116243 5.139239 3.484390 2.704489 22 H 2.503966 2.905448 3.902651 4.068250 4.441264 23 H 4.393647 3.891826 2.900772 3.503975 3.650838 11 12 13 14 15 11 H 0.000000 12 C 2.169460 0.000000 13 H 2.260197 1.125976 0.000000 14 H 2.904087 1.123817 1.801328 0.000000 15 O 4.411506 3.341200 4.379349 2.734709 0.000000 16 C 4.589258 2.945138 3.961115 2.405328 1.409159 17 C 3.985184 3.474632 4.562221 3.296181 1.410056 18 C 4.282487 2.826449 3.878439 2.872676 2.360826 19 O 5.361368 3.479642 4.295547 2.698793 2.234170 20 C 3.893185 3.179035 4.269891 3.377020 2.360314 21 O 4.322037 4.328755 5.333219 4.144609 2.233831 22 H 5.086398 3.519316 4.441505 3.657613 3.339263 23 H 4.429429 4.038742 5.064499 4.394825 3.344719 16 17 18 19 20 16 C 0.000000 17 C 2.279587 0.000000 18 C 1.489290 2.330055 0.000000 19 O 1.220420 3.407020 2.503708 0.000000 20 C 2.330294 1.487652 1.409981 3.538863 0.000000 21 O 3.406224 1.220455 3.538839 4.437475 2.502974 22 H 2.246735 3.342887 1.093189 2.929513 2.233023 23 H 3.348393 2.249373 2.235318 4.535214 1.092317 21 22 23 21 O 0.000000 22 H 4.529316 0.000000 23 H 2.932270 2.693352 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 1.397761 1.347606 0.125177 2 6 0 1.351948 -1.363243 0.140421 3 6 0 2.299415 -0.725804 -0.660222 4 6 0 2.320739 0.670724 -0.670154 5 1 0 1.250931 2.434061 0.011897 6 1 0 1.176145 -2.447022 0.042725 7 1 0 2.901327 -1.296944 -1.381506 8 1 0 2.939488 1.212833 -1.399589 9 6 0 0.988034 0.767814 1.434648 10 1 0 -0.012000 1.177113 1.743329 11 1 0 1.728565 1.123071 2.205104 12 6 0 0.954319 -0.753873 1.440790 13 1 0 1.668636 -1.136263 2.222679 14 1 0 -0.067356 -1.111753 1.742561 15 8 0 -2.081011 0.016021 0.275608 16 6 0 -1.439505 -1.130985 -0.232899 17 6 0 -1.418003 1.148489 -0.240333 18 6 0 -0.298734 -0.709065 -1.092324 19 8 0 -1.911536 -2.205037 0.103289 20 6 0 -0.288053 0.700863 -1.098210 21 8 0 -1.872799 2.232244 0.088523 22 1 0 0.044061 -1.354550 -1.905283 23 1 0 0.085433 1.338482 -1.902640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211999 0.8778345 0.6733388 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3695249389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503802777700E-01 A.U. after 15 cycles Convg = 0.4643D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233491 -0.000190918 0.000214541 2 6 -0.000377709 -0.000097934 -0.000118654 3 6 0.000005416 -0.000168899 0.000054450 4 6 0.000142029 0.000115329 0.000121525 5 1 0.000032931 -0.000078634 0.000015064 6 1 0.000236986 -0.000102670 0.000268414 7 1 -0.000026251 0.000022726 -0.000098872 8 1 -0.000143079 -0.000039085 -0.000184479 9 6 0.000028391 0.000113924 -0.000311143 10 1 -0.000141891 -0.000047930 0.000081926 11 1 -0.000081063 0.000147371 0.000031117 12 6 0.000046631 0.000078480 -0.000072029 13 1 -0.000030037 -0.000031841 0.000057108 14 1 0.000049003 -0.000349506 0.000171607 15 8 0.000005094 0.000053952 -0.000055644 16 6 0.000365216 0.000216556 0.000044457 17 6 0.000207671 -0.000069917 -0.000092907 18 6 -0.000708495 0.000262532 -0.000786127 19 8 -0.000056982 -0.000081664 0.000031222 20 6 0.000606141 0.000158637 0.000284653 21 8 0.000077148 0.000109381 0.000185434 22 1 0.000471863 0.000022026 0.000446129 23 1 -0.000475522 -0.000041915 -0.000287788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786127 RMS 0.000229730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190758 RMS 0.000061608 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08338 0.00227 0.00492 0.01045 0.01506 Eigenvalues --- 0.01765 0.01887 0.01958 0.02086 0.02242 Eigenvalues --- 0.02324 0.02462 0.02640 0.02938 0.03072 Eigenvalues --- 0.03193 0.03448 0.03767 0.04400 0.04481 Eigenvalues --- 0.05029 0.05619 0.05881 0.06470 0.06713 Eigenvalues --- 0.07704 0.08004 0.08740 0.08865 0.10861 Eigenvalues --- 0.11345 0.11993 0.12751 0.14131 0.15623 Eigenvalues --- 0.15762 0.16498 0.17241 0.17895 0.18068 Eigenvalues --- 0.24014 0.24489 0.26199 0.26250 0.27632 Eigenvalues --- 0.28322 0.29016 0.29263 0.29466 0.29866 Eigenvalues --- 0.31169 0.31189 0.31635 0.33465 0.33933 Eigenvalues --- 0.34026 0.34742 0.42305 0.44686 0.45681 Eigenvalues --- 0.54971 0.94878 0.96478 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R15 R10 1 0.39158 0.38684 0.20903 0.20740 0.20161 R5 D115 D118 D99 D95 1 0.16755 -0.16053 0.15255 0.14523 0.14225 RFO step: Lambda0=2.267359980D-10 Lambda=-5.54884632D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544080 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00002637 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 0.00004 0.00000 0.00114 0.00114 2.63499 R2 2.08280 -0.00002 0.00000 0.00017 0.00017 2.08297 R3 2.81484 -0.00009 0.00000 0.00094 0.00092 2.81576 R4 4.12156 -0.00011 0.00000 -0.02097 -0.02098 4.10058 R5 4.56451 0.00010 0.00000 0.00155 0.00154 4.56605 R6 2.63551 -0.00003 0.00000 0.00001 0.00001 2.63552 R7 2.08301 -0.00005 0.00000 -0.00010 -0.00009 2.08292 R8 2.81588 0.00002 0.00000 0.00008 0.00008 2.81596 R9 4.08476 0.00002 0.00000 0.01878 0.01877 4.10353 R10 4.58840 -0.00017 0.00000 -0.00752 -0.00753 4.58087 R11 2.63943 0.00006 0.00000 0.00037 0.00038 2.63981 R12 2.07762 0.00004 0.00000 0.00039 0.00039 2.07801 R13 2.07767 0.00002 0.00000 0.00023 0.00023 2.07790 R14 4.85655 -0.00011 0.00000 -0.01616 -0.01615 4.84040 R15 4.81198 0.00017 0.00000 0.02986 0.02984 4.84182 R16 2.12363 0.00004 0.00000 0.00022 0.00022 2.12386 R17 2.12810 0.00002 0.00000 0.00006 0.00006 2.12816 R18 2.87630 0.00018 0.00000 -0.00070 -0.00067 2.87563 R19 4.59502 -0.00010 0.00000 -0.02582 -0.02582 4.56920 R20 2.12779 0.00003 0.00000 0.00013 0.00013 2.12792 R21 2.12371 0.00003 0.00000 0.00003 0.00003 2.12374 R22 4.54541 0.00003 0.00000 0.00702 0.00704 4.55246 R23 2.66293 0.00002 0.00000 0.00104 0.00102 2.66394 R24 2.66462 -0.00004 0.00000 -0.00093 -0.00094 2.66368 R25 2.81435 -0.00015 0.00000 -0.00130 -0.00130 2.81305 R26 2.30626 0.00010 0.00000 0.00015 0.00015 2.30641 R27 2.81125 -0.00010 0.00000 0.00197 0.00198 2.81324 R28 2.30633 0.00012 0.00000 0.00011 0.00011 2.30643 R29 2.66448 -0.00005 0.00000 0.00032 0.00030 2.66478 R30 2.06583 -0.00011 0.00000 -0.00107 -0.00104 2.06478 R31 2.06418 -0.00006 0.00000 0.00063 0.00065 2.06483 A1 2.10400 -0.00005 0.00000 -0.00218 -0.00220 2.10180 A2 2.08836 0.00004 0.00000 0.00123 0.00122 2.08959 A3 1.61858 -0.00007 0.00000 0.00325 0.00326 1.62184 A4 1.44939 -0.00005 0.00000 0.00253 0.00255 1.45194 A5 2.02350 0.00000 0.00000 -0.00124 -0.00124 2.02226 A6 1.41523 -0.00001 0.00000 0.00120 0.00121 1.41644 A7 1.73663 0.00007 0.00000 0.00079 0.00078 1.73741 A8 2.19829 0.00004 0.00000 0.00079 0.00075 2.19904 A9 2.10233 -0.00004 0.00000 0.00050 0.00049 2.10282 A10 2.08904 0.00006 0.00000 0.00173 0.00171 2.09075 A11 1.62389 -0.00009 0.00000 -0.00455 -0.00453 1.61935 A12 1.45114 -0.00009 0.00000 -0.00471 -0.00469 1.44644 A13 2.02291 -0.00004 0.00000 -0.00114 -0.00111 2.02180 A14 1.41308 0.00010 0.00000 0.00710 0.00711 1.42019 A15 1.74177 0.00003 0.00000 -0.00547 -0.00548 1.73629 A16 2.20191 0.00002 0.00000 -0.00476 -0.00481 2.19710 A17 2.06173 -0.00002 0.00000 -0.00001 0.00000 2.06173 A18 2.10729 0.00004 0.00000 0.00044 0.00043 2.10772 A19 2.10179 -0.00002 0.00000 -0.00057 -0.00057 2.10122 A20 2.06168 0.00000 0.00000 -0.00002 -0.00001 2.06167 A21 2.10808 0.00002 0.00000 -0.00044 -0.00045 2.10763 A22 2.10170 -0.00003 0.00000 -0.00032 -0.00033 2.10137 A23 1.92249 0.00002 0.00000 0.00094 0.00089 1.92338 A24 1.87316 -0.00001 0.00000 0.00058 0.00060 1.87376 A25 1.98098 0.00000 0.00000 0.00038 0.00037 1.98136 A26 1.85704 -0.00005 0.00000 -0.00172 -0.00172 1.85532 A27 1.92123 0.00001 0.00000 -0.00109 -0.00104 1.92019 A28 1.90412 0.00003 0.00000 0.00082 0.00080 1.90493 A29 1.86104 -0.00009 0.00000 0.00621 0.00619 1.86723 A30 1.98167 -0.00005 0.00000 0.00007 0.00009 1.98176 A31 1.87321 0.00001 0.00000 0.00111 0.00112 1.87433 A32 1.92484 0.00001 0.00000 -0.00273 -0.00276 1.92208 A33 1.90527 0.00004 0.00000 0.00001 -0.00001 1.90526 A34 1.91728 0.00004 0.00000 0.00185 0.00187 1.91915 A35 1.85680 -0.00005 0.00000 -0.00035 -0.00033 1.85647 A36 1.87614 -0.00013 0.00000 -0.00057 -0.00063 1.87552 A37 1.88350 -0.00001 0.00000 -0.00020 -0.00021 1.88329 A38 1.52761 0.00001 0.00000 0.00858 0.00857 1.53618 A39 1.60551 0.00013 0.00000 -0.00061 -0.00062 1.60489 A40 1.57224 -0.00012 0.00000 -0.00438 -0.00436 1.56788 A41 1.90323 0.00000 0.00000 0.00018 0.00018 1.90342 A42 2.02736 0.00000 0.00000 -0.00114 -0.00114 2.02622 A43 2.35259 0.00000 0.00000 0.00096 0.00095 2.35354 A44 1.55363 -0.00003 0.00000 -0.00539 -0.00541 1.54823 A45 1.60559 0.00011 0.00000 -0.00094 -0.00095 1.60464 A46 1.55600 -0.00010 0.00000 0.00358 0.00360 1.55960 A47 1.90338 -0.00002 0.00000 0.00034 0.00035 1.90373 A48 2.02569 0.00001 0.00000 0.00058 0.00057 2.02627 A49 2.35409 0.00001 0.00000 -0.00091 -0.00092 2.35318 A50 1.74173 -0.00008 0.00000 0.00137 0.00136 1.74309 A51 1.87468 0.00004 0.00000 0.00031 0.00029 1.87497 A52 1.56387 -0.00006 0.00000 0.00283 0.00282 1.56669 A53 2.31851 0.00000 0.00000 -0.00309 -0.00310 2.31541 A54 1.31487 -0.00005 0.00000 -0.00961 -0.00960 1.30527 A55 1.86659 0.00001 0.00000 0.00075 0.00075 1.86735 A56 2.09677 0.00002 0.00000 0.00443 0.00440 2.10117 A57 2.19563 0.00003 0.00000 0.00152 0.00146 2.19708 A58 1.74610 -0.00009 0.00000 0.00100 0.00100 1.74710 A59 1.87552 -0.00001 0.00000 0.00008 0.00008 1.87560 A60 1.57363 -0.00007 0.00000 -0.00004 -0.00004 1.57359 A61 2.31462 -0.00001 0.00000 0.00159 0.00158 2.31620 A62 1.28668 0.00009 0.00000 0.00901 0.00902 1.29570 A63 1.86787 0.00003 0.00000 -0.00102 -0.00104 1.86683 A64 2.10452 -0.00006 0.00000 -0.00351 -0.00354 2.10099 A65 2.20108 0.00001 0.00000 -0.00183 -0.00187 2.19921 D1 -2.94382 -0.00002 0.00000 -0.00782 -0.00782 -2.95164 D2 0.03452 -0.00007 0.00000 -0.01323 -0.01323 0.02129 D3 0.59923 -0.00002 0.00000 -0.00129 -0.00130 0.59794 D4 -2.70561 -0.00007 0.00000 -0.00669 -0.00670 -2.71231 D5 -1.19071 -0.00007 0.00000 -0.00435 -0.00436 -1.19507 D6 1.78763 -0.00012 0.00000 -0.00976 -0.00977 1.77786 D7 -1.62907 -0.00005 0.00000 -0.00415 -0.00414 -1.63321 D8 1.34927 -0.00010 0.00000 -0.00956 -0.00955 1.33972 D9 -2.74489 0.00001 0.00000 0.00613 0.00612 -2.73878 D10 1.52355 0.00006 0.00000 0.00736 0.00736 1.53091 D11 -0.58172 0.00003 0.00000 0.00570 0.00571 -0.57601 D12 0.78025 0.00002 0.00000 0.01262 0.01260 0.79285 D13 -1.23450 0.00007 0.00000 0.01385 0.01385 -1.22065 D14 2.94343 0.00005 0.00000 0.01219 0.01219 2.95562 D15 -1.02250 -0.00002 0.00000 0.01075 0.01074 -1.01175 D16 -3.03724 0.00003 0.00000 0.01198 0.01199 -3.02526 D17 1.14068 0.00001 0.00000 0.01032 0.01033 1.15101 D18 -0.93093 0.00001 0.00000 0.01151 0.01149 -0.91944 D19 -2.94568 0.00006 0.00000 0.01274 0.01274 -2.93295 D20 1.23224 0.00003 0.00000 0.01107 0.01108 1.24332 D21 2.97447 0.00003 0.00000 0.00232 0.00230 2.97677 D22 1.02752 0.00004 0.00000 0.00300 0.00300 1.03053 D23 0.86823 -0.00001 0.00000 0.00021 0.00019 0.86842 D24 -1.07872 0.00000 0.00000 0.00089 0.00089 -1.07783 D25 2.94734 0.00007 0.00000 0.00198 0.00198 2.94932 D26 -0.02653 0.00009 0.00000 0.00298 0.00299 -0.02354 D27 -0.60032 0.00002 0.00000 0.00479 0.00480 -0.59552 D28 2.70899 0.00004 0.00000 0.00579 0.00581 2.71480 D29 1.19890 0.00001 0.00000 -0.00399 -0.00399 1.19491 D30 -1.77497 0.00003 0.00000 -0.00299 -0.00298 -1.77795 D31 1.63357 0.00000 0.00000 -0.00333 -0.00336 1.63022 D32 -1.34029 0.00002 0.00000 -0.00233 -0.00236 -1.34265 D33 0.56609 -0.00001 0.00000 0.00009 0.00007 0.56616 D34 -1.54107 -0.00003 0.00000 -0.00074 -0.00075 -1.54183 D35 2.72638 0.00002 0.00000 0.00047 0.00046 2.72685 D36 -2.96372 -0.00005 0.00000 0.00310 0.00309 -2.96063 D37 1.21230 -0.00008 0.00000 0.00227 0.00227 1.21457 D38 -0.80342 -0.00003 0.00000 0.00349 0.00348 -0.79994 D39 -1.16586 0.00007 0.00000 0.00831 0.00830 -1.15756 D40 3.01017 0.00004 0.00000 0.00748 0.00747 3.01764 D41 0.99444 0.00009 0.00000 0.00870 0.00869 1.00313 D42 -1.25381 0.00006 0.00000 0.00911 0.00909 -1.24472 D43 2.92221 0.00003 0.00000 0.00827 0.00826 2.93048 D44 0.90649 0.00008 0.00000 0.00949 0.00948 0.91597 D45 -2.98580 -0.00003 0.00000 0.00115 0.00113 -2.98467 D46 -1.04229 -0.00004 0.00000 0.00261 0.00259 -1.03969 D47 -0.87683 0.00002 0.00000 0.00096 0.00097 -0.87586 D48 1.06669 0.00000 0.00000 0.00243 0.00243 1.06912 D49 0.00483 -0.00001 0.00000 -0.00418 -0.00417 0.00066 D50 -2.97413 0.00004 0.00000 0.00122 0.00123 -2.97290 D51 2.97925 -0.00002 0.00000 -0.00507 -0.00507 2.97418 D52 0.00029 0.00003 0.00000 0.00033 0.00033 0.00062 D53 0.75982 -0.00005 0.00000 -0.01220 -0.01223 0.74759 D54 2.78470 -0.00007 0.00000 -0.01199 -0.01202 2.77268 D55 -1.43758 -0.00006 0.00000 -0.01258 -0.01260 -1.45018 D56 0.01089 -0.00001 0.00000 -0.00458 -0.00458 0.00631 D57 2.09990 0.00000 0.00000 -0.00312 -0.00311 2.09679 D58 -2.15352 -0.00002 0.00000 -0.00248 -0.00246 -2.15598 D59 2.17475 0.00002 0.00000 -0.00392 -0.00394 2.17081 D60 -2.01942 0.00003 0.00000 -0.00245 -0.00247 -2.02189 D61 0.01034 0.00001 0.00000 -0.00181 -0.00181 0.00853 D62 -2.07681 -0.00001 0.00000 -0.00614 -0.00615 -2.08295 D63 0.01220 0.00000 0.00000 -0.00467 -0.00467 0.00753 D64 2.04197 -0.00002 0.00000 -0.00403 -0.00402 2.03795 D65 1.81467 0.00000 0.00000 0.01017 0.01020 1.82486 D66 -0.08834 0.00003 0.00000 0.01000 0.01000 -0.07834 D67 -2.44242 0.00002 0.00000 0.01080 0.01080 -2.43162 D68 -0.72097 -0.00005 0.00000 -0.01512 -0.01512 -0.73609 D69 1.47615 -0.00007 0.00000 -0.01564 -0.01564 1.46051 D70 -2.74699 -0.00004 0.00000 -0.01485 -0.01485 -2.76184 D71 -1.85212 0.00005 0.00000 0.01183 0.01183 -1.84029 D72 0.05006 0.00005 0.00000 0.01222 0.01222 0.06228 D73 2.40332 0.00004 0.00000 0.01294 0.01295 2.41627 D74 1.61198 0.00010 0.00000 0.00017 0.00015 1.61213 D75 0.01935 -0.00005 0.00000 -0.00213 -0.00214 0.01721 D76 -3.12003 -0.00003 0.00000 -0.00042 -0.00044 -3.12047 D77 -1.61918 -0.00005 0.00000 0.00364 0.00367 -1.61551 D78 -0.01750 0.00005 0.00000 0.00079 0.00079 -0.01671 D79 3.11808 0.00007 0.00000 0.00231 0.00233 3.12041 D80 0.39893 -0.00003 0.00000 -0.00506 -0.00506 0.39388 D81 0.80760 -0.00005 0.00000 -0.00810 -0.00808 0.79951 D82 -1.55091 -0.00003 0.00000 -0.00616 -0.00614 -1.55706 D83 2.07713 -0.00016 0.00000 -0.01846 -0.01846 2.05867 D84 1.93601 0.00003 0.00000 0.00382 0.00381 1.93982 D85 2.34467 0.00001 0.00000 0.00078 0.00078 2.34545 D86 -0.01384 0.00003 0.00000 0.00272 0.00272 -0.01112 D87 -2.66898 -0.00010 0.00000 -0.00958 -0.00960 -2.67858 D88 -1.20838 0.00001 0.00000 0.00166 0.00165 -1.20673 D89 -0.79972 -0.00002 0.00000 -0.00139 -0.00138 -0.80110 D90 3.12495 0.00000 0.00000 0.00055 0.00056 3.12552 D91 0.46981 -0.00012 0.00000 -0.01174 -0.01175 0.45806 D92 -0.37943 0.00001 0.00000 -0.00527 -0.00527 -0.38470 D93 -0.78539 0.00000 0.00000 -0.00649 -0.00650 -0.79189 D94 1.57348 -0.00003 0.00000 -0.00509 -0.00512 1.56836 D95 -2.02631 -0.00007 0.00000 -0.01778 -0.01778 -2.04409 D96 -1.94408 0.00001 0.00000 0.00075 0.00077 -1.94331 D97 -2.35004 0.00000 0.00000 -0.00047 -0.00046 -2.35050 D98 0.00883 -0.00003 0.00000 0.00093 0.00092 0.00975 D99 2.69223 -0.00007 0.00000 -0.01176 -0.01174 2.68048 D100 1.20513 -0.00002 0.00000 -0.00119 -0.00118 1.20395 D101 0.79917 -0.00003 0.00000 -0.00241 -0.00241 0.79676 D102 -3.12514 -0.00006 0.00000 -0.00101 -0.00103 -3.12617 D103 -0.44175 -0.00009 0.00000 -0.01370 -0.01369 -0.45544 D104 0.00876 -0.00001 0.00000 -0.00339 -0.00339 0.00537 D105 0.00690 0.00000 0.00000 -0.00432 -0.00432 0.00258 D106 -1.85364 0.00008 0.00000 -0.00412 -0.00411 -1.85775 D107 1.77881 0.00014 0.00000 0.01002 0.01002 1.78883 D108 0.01834 -0.00001 0.00000 -0.00460 -0.00459 0.01376 D109 0.01648 0.00000 0.00000 -0.00553 -0.00552 0.01096 D110 -1.84405 0.00008 0.00000 -0.00533 -0.00531 -1.84936 D111 1.78839 0.00014 0.00000 0.00881 0.00882 1.79721 D112 1.86536 -0.00009 0.00000 -0.00142 -0.00143 1.86393 D113 1.86350 -0.00008 0.00000 -0.00234 -0.00236 1.86114 D114 0.00296 0.00000 0.00000 -0.00215 -0.00215 0.00081 D115 -2.64778 0.00006 0.00000 0.01199 0.01198 -2.63580 D116 -1.79808 0.00004 0.00000 0.01280 0.01280 -1.78528 D117 -1.79995 0.00005 0.00000 0.01188 0.01187 -1.78808 D118 2.62270 0.00013 0.00000 0.01207 0.01208 2.63478 D119 -0.02804 0.00019 0.00000 0.02621 0.02621 -0.00183 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.025275 0.001800 NO RMS Displacement 0.005441 0.001200 NO Predicted change in Energy=-2.808301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390968 1.356130 0.133441 2 6 0 1.389700 -1.355601 0.138438 3 6 0 2.323735 -0.699914 -0.663259 4 6 0 2.324034 0.697008 -0.666080 5 1 0 1.234653 2.442249 0.029108 6 1 0 1.230701 -2.441639 0.037650 7 1 0 2.930437 -1.257819 -1.391170 8 1 0 2.930441 1.251819 -1.396512 9 6 0 0.988188 0.763937 1.440071 10 1 0 -0.020522 1.152459 1.747799 11 1 0 1.718278 1.131377 2.214811 12 6 0 0.982879 -0.757771 1.441368 13 1 0 1.704367 -1.129267 2.222024 14 1 0 -0.031430 -1.137597 1.741225 15 8 0 -2.067654 -0.005639 0.282392 16 6 0 -1.413412 -1.143449 -0.232006 17 6 0 -1.416147 1.135987 -0.226610 18 6 0 -0.278631 -0.705249 -1.090021 19 8 0 -1.875158 -2.223674 0.098937 20 6 0 -0.280595 0.704889 -1.087369 21 8 0 -1.880423 2.213602 0.109311 22 1 0 0.079658 -1.343664 -1.901137 23 1 0 0.076839 1.349236 -1.894191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711736 0.000000 3 C 2.394180 1.394656 0.000000 4 C 1.394377 2.394459 1.396925 0.000000 5 H 1.102259 3.802586 3.396860 2.171613 0.000000 6 H 3.802356 1.102233 2.172464 3.397311 4.883898 7 H 3.395162 2.173277 1.099636 2.171365 4.310844 8 H 2.172927 3.395379 2.171409 1.099580 2.514997 9 C 1.490036 2.519504 2.889730 2.494962 2.206421 10 H 2.154052 3.296837 3.839274 3.395761 2.488559 11 H 2.118903 3.256432 3.464606 2.975761 2.594142 12 C 2.519084 1.490144 2.496136 2.890746 3.506850 13 H 3.261533 2.119333 2.982083 3.472810 4.217255 14 H 3.290419 2.153151 3.394099 3.835245 4.165286 15 O 3.720036 3.714352 4.545389 4.547552 4.118439 16 C 3.774387 2.835432 3.788003 4.188580 4.465161 17 C 2.838661 3.770152 4.189023 3.791410 2.966219 18 C 2.921250 2.171496 2.637131 2.986622 3.667319 19 O 4.846004 3.378521 4.531389 5.171928 5.607730 20 C 2.169934 2.922004 2.989293 2.638492 2.561430 21 O 3.381987 4.840843 5.173043 4.536380 3.124486 22 H 3.626007 2.424092 2.642468 3.275199 4.403748 23 H 2.416252 3.629232 3.280663 2.642639 2.496856 6 7 8 9 10 6 H 0.000000 7 H 2.516358 0.000000 8 H 4.311331 2.509644 0.000000 9 C 3.507323 3.984438 3.472258 0.000000 10 H 4.172255 4.936671 4.313322 1.123896 0.000000 11 H 4.212388 4.492292 3.811234 1.126173 1.800547 12 C 2.206186 3.473658 3.985601 1.521717 2.179378 13 H 2.591944 3.817714 4.501847 2.169927 2.899380 14 H 2.489110 4.312656 4.932280 2.178565 2.290091 15 O 4.107693 5.417533 5.420412 3.357177 2.771165 16 C 2.957930 4.497306 5.095335 3.493085 3.336310 17 C 4.458144 5.096989 4.502768 2.949080 2.417918 18 C 2.562181 3.270189 3.771233 3.188213 3.401605 19 O 3.114101 5.123185 6.116306 4.350081 4.190070 20 C 3.667468 3.775611 3.271919 2.828648 2.882036 21 O 5.599598 6.119360 5.131953 3.478703 2.696274 22 H 2.507857 2.897305 3.888205 4.053527 4.422149 23 H 4.408417 3.897792 2.898313 3.505771 3.648601 11 12 13 14 15 11 H 0.000000 12 C 2.169771 0.000000 13 H 2.260698 1.126046 0.000000 14 H 2.904136 1.123835 1.801174 0.000000 15 O 4.400037 3.348832 4.387808 2.748769 0.000000 16 C 4.579217 2.948074 3.967747 2.409056 1.409698 17 C 3.973056 3.481924 4.567799 3.310438 1.409558 18 C 4.275833 2.828797 3.883518 2.874715 2.360842 19 O 5.352202 3.481288 4.303281 2.697407 2.233918 20 C 3.883526 3.182805 4.272737 3.384934 2.361074 21 O 4.307549 4.336118 5.337513 4.160823 2.233840 22 H 5.074636 3.511612 4.436903 3.649878 3.342014 23 H 4.430088 4.048004 5.072972 4.405940 3.342461 16 17 18 19 20 16 C 0.000000 17 C 2.279444 0.000000 18 C 1.488602 2.330145 0.000000 19 O 1.220499 3.406463 2.503623 0.000000 20 C 2.330509 1.488701 1.410142 3.539269 0.000000 21 O 3.406521 1.220511 3.538902 4.437290 2.503539 22 H 2.248409 3.345167 1.092636 2.931897 2.233510 23 H 3.346219 2.248402 2.234717 4.533049 1.092659 21 22 23 21 O 0.000000 22 H 4.531882 0.000000 23 H 2.931216 2.692910 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 1.380575 1.353775 0.127746 2 6 0 1.371170 -1.357915 0.140360 3 6 0 2.308927 -0.707285 -0.661111 4 6 0 2.313418 0.689617 -0.667857 5 1 0 1.227746 2.440059 0.020017 6 1 0 1.209139 -2.443753 0.042272 7 1 0 2.915555 -1.269049 -1.386110 8 1 0 2.923092 1.240553 -1.398503 9 6 0 0.973148 0.766471 1.435142 10 1 0 -0.035068 1.158873 1.739548 11 1 0 1.702629 1.133907 2.210458 12 6 0 0.963276 -0.755204 1.440703 13 1 0 1.681928 -1.126656 2.223992 14 1 0 -0.052824 -1.131149 1.739384 15 8 0 -2.082431 0.002780 0.272882 16 6 0 -1.430472 -1.138425 -0.236871 17 6 0 -1.426388 1.141015 -0.237884 18 6 0 -0.292497 -0.706039 -1.093604 19 8 0 -1.896180 -2.216328 0.096086 20 6 0 -0.290242 0.704100 -1.094918 21 8 0 -1.888170 2.220955 0.093981 22 1 0 0.065661 -1.347804 -1.902130 23 1 0 0.070897 1.345101 -1.902756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213604 0.8779108 0.6733006 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3775196194 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504069316252E-01 A.U. after 12 cycles Convg = 0.9835D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023991 -0.000127268 0.000351432 2 6 0.000040902 0.000483662 -0.000096847 3 6 -0.000410047 -0.000137466 0.000337860 4 6 -0.000198736 -0.000132338 0.000104853 5 1 -0.000075194 -0.000026354 0.000024256 6 1 0.000032407 0.000028776 -0.000012424 7 1 -0.000064398 0.000043853 0.000090927 8 1 -0.000024868 -0.000051360 0.000048052 9 6 0.000228416 0.000281378 -0.000190756 10 1 -0.000055670 0.000046088 0.000054739 11 1 0.000004694 0.000054132 -0.000050670 12 6 0.000187334 -0.000235861 -0.000391038 13 1 -0.000010983 -0.000056244 -0.000033007 14 1 -0.000030977 -0.000161134 0.000289360 15 8 0.000217106 -0.000041543 -0.000131786 16 6 0.000198095 0.000082064 -0.000127103 17 6 0.000260815 0.000051448 -0.000090661 18 6 -0.000219515 0.000149472 -0.000242440 19 8 0.000079029 0.000008377 0.000030954 20 6 -0.000109711 -0.000088402 -0.000027103 21 8 0.000073800 -0.000010914 0.000052643 22 1 0.000037544 -0.000107563 0.000112663 23 1 -0.000184034 -0.000052802 -0.000103903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483662 RMS 0.000160133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000663587 RMS 0.000084488 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07995 0.00193 0.00541 0.00995 0.01231 Eigenvalues --- 0.01683 0.01825 0.01900 0.01955 0.02178 Eigenvalues --- 0.02323 0.02427 0.02638 0.02926 0.03051 Eigenvalues --- 0.03169 0.03358 0.03764 0.04397 0.04479 Eigenvalues --- 0.05022 0.05473 0.05876 0.06427 0.06708 Eigenvalues --- 0.07189 0.08018 0.08750 0.08842 0.10863 Eigenvalues --- 0.11228 0.11951 0.12755 0.14133 0.15611 Eigenvalues --- 0.15733 0.16496 0.17241 0.17899 0.18077 Eigenvalues --- 0.24024 0.24521 0.26201 0.26215 0.27621 Eigenvalues --- 0.28329 0.29021 0.29272 0.29450 0.29862 Eigenvalues --- 0.31170 0.31192 0.31644 0.33515 0.33933 Eigenvalues --- 0.34028 0.34779 0.42305 0.44761 0.46186 Eigenvalues --- 0.55898 0.94878 0.96499 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 -0.40140 -0.37531 -0.21116 -0.19852 -0.18942 R10 D118 D115 D99 D87 1 -0.17385 -0.16020 0.15354 -0.13783 0.13711 RFO step: Lambda0=1.453647601D-07 Lambda=-1.52957524D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244686 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00026 0.00000 -0.00057 -0.00057 2.63442 R2 2.08297 0.00001 0.00000 -0.00004 -0.00004 2.08293 R3 2.81576 -0.00035 0.00000 -0.00136 -0.00136 2.81440 R4 4.10058 -0.00001 0.00000 0.00330 0.00330 4.10388 R5 4.56605 0.00011 0.00000 0.00848 0.00848 4.57453 R6 2.63552 -0.00066 0.00000 -0.00160 -0.00160 2.63392 R7 2.08292 -0.00001 0.00000 -0.00016 -0.00016 2.08276 R8 2.81596 -0.00030 0.00000 -0.00094 -0.00094 2.81503 R9 4.10353 -0.00004 0.00000 -0.00445 -0.00445 4.09908 R10 4.58087 0.00000 0.00000 -0.00124 -0.00124 4.57963 R11 2.63981 -0.00018 0.00000 -0.00051 -0.00051 2.63929 R12 2.07801 -0.00012 0.00000 -0.00041 -0.00041 2.07760 R13 2.07790 -0.00007 0.00000 -0.00015 -0.00015 2.07775 R14 4.84040 -0.00003 0.00000 -0.00048 -0.00048 4.83992 R15 4.84182 -0.00003 0.00000 -0.00585 -0.00585 4.83597 R16 2.12386 0.00001 0.00000 0.00004 0.00004 2.12389 R17 2.12816 -0.00001 0.00000 0.00019 0.00019 2.12835 R18 2.87563 0.00022 0.00000 0.00112 0.00113 2.87676 R19 4.56920 0.00002 0.00000 -0.00432 -0.00432 4.56488 R20 2.12792 -0.00001 0.00000 0.00013 0.00013 2.12805 R21 2.12374 0.00008 0.00000 0.00001 0.00002 2.12376 R22 4.55246 0.00007 0.00000 0.01539 0.01539 4.56785 R23 2.66394 -0.00009 0.00000 -0.00041 -0.00041 2.66353 R24 2.66368 -0.00005 0.00000 -0.00013 -0.00013 2.66355 R25 2.81305 -0.00031 0.00000 -0.00081 -0.00082 2.81223 R26 2.30641 -0.00003 0.00000 -0.00003 -0.00003 2.30638 R27 2.81324 -0.00031 0.00000 -0.00147 -0.00147 2.81177 R28 2.30643 -0.00002 0.00000 0.00004 0.00004 2.30647 R29 2.66478 -0.00012 0.00000 0.00001 0.00001 2.66479 R30 2.06478 -0.00005 0.00000 -0.00001 -0.00001 2.06477 R31 2.06483 -0.00009 0.00000 -0.00032 -0.00032 2.06451 A1 2.10180 0.00007 0.00000 0.00047 0.00047 2.10227 A2 2.08959 -0.00009 0.00000 0.00001 0.00001 2.08960 A3 1.62184 -0.00010 0.00000 -0.00159 -0.00158 1.62025 A4 1.45194 -0.00003 0.00000 -0.00062 -0.00062 1.45132 A5 2.02226 0.00002 0.00000 0.00076 0.00076 2.02302 A6 1.41644 -0.00002 0.00000 -0.00166 -0.00166 1.41478 A7 1.73741 0.00012 0.00000 0.00039 0.00039 1.73780 A8 2.19904 0.00009 0.00000 -0.00066 -0.00066 2.19837 A9 2.10282 -0.00004 0.00000 0.00044 0.00044 2.10326 A10 2.09075 -0.00003 0.00000 -0.00159 -0.00159 2.08916 A11 1.61935 -0.00005 0.00000 -0.00030 -0.00030 1.61906 A12 1.44644 -0.00001 0.00000 0.00005 0.00006 1.44650 A13 2.02180 0.00004 0.00000 0.00002 0.00002 2.02182 A14 1.42019 -0.00004 0.00000 -0.00123 -0.00123 1.41895 A15 1.73629 0.00011 0.00000 0.00423 0.00423 1.74053 A16 2.19710 0.00009 0.00000 0.00437 0.00436 2.20146 A17 2.06173 0.00012 0.00000 -0.00010 -0.00010 2.06162 A18 2.10772 -0.00008 0.00000 0.00008 0.00008 2.10780 A19 2.10122 -0.00004 0.00000 -0.00014 -0.00014 2.10108 A20 2.06167 0.00004 0.00000 0.00048 0.00048 2.06215 A21 2.10763 0.00000 0.00000 -0.00020 -0.00021 2.10743 A22 2.10137 -0.00004 0.00000 -0.00080 -0.00080 2.10056 A23 1.92338 0.00000 0.00000 0.00083 0.00083 1.92421 A24 1.87376 -0.00002 0.00000 -0.00059 -0.00058 1.87317 A25 1.98136 -0.00004 0.00000 -0.00033 -0.00033 1.98102 A26 1.85532 0.00000 0.00000 -0.00075 -0.00075 1.85457 A27 1.92019 0.00002 0.00000 0.00027 0.00028 1.92047 A28 1.90493 0.00005 0.00000 0.00050 0.00050 1.90543 A29 1.86723 -0.00011 0.00000 0.00052 0.00052 1.86774 A30 1.98176 -0.00003 0.00000 0.00002 0.00001 1.98176 A31 1.87433 -0.00002 0.00000 -0.00120 -0.00119 1.87314 A32 1.92208 0.00003 0.00000 -0.00042 -0.00043 1.92165 A33 1.90526 0.00003 0.00000 -0.00014 -0.00014 1.90512 A34 1.91915 0.00002 0.00000 0.00191 0.00192 1.92107 A35 1.85647 -0.00004 0.00000 -0.00027 -0.00027 1.85620 A36 1.87552 -0.00017 0.00000 -0.00727 -0.00727 1.86825 A37 1.88329 0.00007 0.00000 0.00053 0.00053 1.88381 A38 1.53618 -0.00001 0.00000 0.00308 0.00309 1.53927 A39 1.60489 0.00012 0.00000 0.00161 0.00160 1.60649 A40 1.56788 -0.00012 0.00000 -0.00451 -0.00451 1.56337 A41 1.90342 -0.00007 0.00000 -0.00030 -0.00030 1.90311 A42 2.02622 0.00007 0.00000 0.00042 0.00042 2.02664 A43 2.35354 0.00000 0.00000 -0.00011 -0.00012 2.35343 A44 1.54823 -0.00001 0.00000 -0.00117 -0.00118 1.54705 A45 1.60464 0.00011 0.00000 0.00234 0.00235 1.60698 A46 1.55960 -0.00010 0.00000 -0.00224 -0.00224 1.55736 A47 1.90373 -0.00011 0.00000 -0.00056 -0.00056 1.90317 A48 2.02627 0.00007 0.00000 0.00035 0.00035 2.02661 A49 2.35318 0.00004 0.00000 0.00022 0.00022 2.35340 A50 1.74309 -0.00009 0.00000 -0.00159 -0.00159 1.74149 A51 1.87497 -0.00001 0.00000 0.00090 0.00090 1.87587 A52 1.56669 -0.00006 0.00000 -0.00158 -0.00158 1.56511 A53 2.31541 -0.00001 0.00000 0.00150 0.00150 2.31691 A54 1.30527 -0.00002 0.00000 0.00083 0.00083 1.30610 A55 1.86735 0.00003 0.00000 -0.00019 -0.00019 1.86716 A56 2.10117 -0.00006 0.00000 -0.00043 -0.00043 2.10074 A57 2.19708 0.00006 0.00000 0.00008 0.00008 2.19716 A58 1.74710 -0.00011 0.00000 -0.00252 -0.00252 1.74458 A59 1.87560 -0.00002 0.00000 -0.00098 -0.00098 1.87462 A60 1.57359 -0.00010 0.00000 -0.00221 -0.00221 1.57138 A61 2.31620 -0.00001 0.00000 -0.00082 -0.00082 2.31538 A62 1.29570 0.00005 0.00000 0.00235 0.00235 1.29805 A63 1.86683 0.00008 0.00000 0.00058 0.00058 1.86741 A64 2.10099 -0.00006 0.00000 -0.00113 -0.00113 2.09985 A65 2.19921 -0.00001 0.00000 0.00047 0.00047 2.19968 D1 -2.95164 0.00003 0.00000 0.00369 0.00369 -2.94795 D2 0.02129 0.00004 0.00000 0.00013 0.00013 0.02142 D3 0.59794 0.00003 0.00000 0.00002 0.00002 0.59796 D4 -2.71231 0.00004 0.00000 -0.00354 -0.00354 -2.71586 D5 -1.19507 -0.00004 0.00000 0.00051 0.00051 -1.19456 D6 1.77786 -0.00003 0.00000 -0.00306 -0.00306 1.77481 D7 -1.63321 -0.00003 0.00000 0.00119 0.00119 -1.63202 D8 1.33972 -0.00002 0.00000 -0.00237 -0.00237 1.33735 D9 -2.73878 0.00003 0.00000 0.00365 0.00364 -2.73513 D10 1.53091 0.00004 0.00000 0.00443 0.00443 1.53533 D11 -0.57601 0.00002 0.00000 0.00441 0.00441 -0.57160 D12 0.79285 0.00002 0.00000 0.00019 0.00019 0.79304 D13 -1.22065 0.00003 0.00000 0.00097 0.00097 -1.21968 D14 2.95562 0.00001 0.00000 0.00095 0.00095 2.95657 D15 -1.01175 -0.00003 0.00000 0.00202 0.00201 -1.00974 D16 -3.02526 -0.00003 0.00000 0.00280 0.00280 -3.02246 D17 1.15101 -0.00004 0.00000 0.00278 0.00278 1.15379 D18 -0.91944 -0.00003 0.00000 0.00224 0.00224 -0.91720 D19 -2.93295 -0.00002 0.00000 0.00302 0.00302 -2.92992 D20 1.24332 -0.00003 0.00000 0.00300 0.00300 1.24633 D21 2.97677 -0.00006 0.00000 -0.00033 -0.00033 2.97644 D22 1.03053 -0.00009 0.00000 0.00037 0.00037 1.03090 D23 0.86842 0.00003 0.00000 -0.00005 -0.00005 0.86837 D24 -1.07783 0.00000 0.00000 0.00065 0.00065 -1.07718 D25 2.94932 0.00001 0.00000 0.00035 0.00035 2.94967 D26 -0.02354 -0.00001 0.00000 0.00147 0.00147 -0.02208 D27 -0.59552 -0.00005 0.00000 -0.00286 -0.00286 -0.59838 D28 2.71480 -0.00007 0.00000 -0.00174 -0.00174 2.71306 D29 1.19491 0.00004 0.00000 0.00162 0.00162 1.19653 D30 -1.77795 0.00003 0.00000 0.00274 0.00274 -1.77522 D31 1.63022 0.00005 0.00000 0.00191 0.00191 1.63212 D32 -1.34265 0.00003 0.00000 0.00303 0.00302 -1.33963 D33 0.56616 0.00003 0.00000 0.00690 0.00690 0.57306 D34 -1.54183 0.00002 0.00000 0.00790 0.00790 -1.53393 D35 2.72685 0.00005 0.00000 0.00910 0.00910 2.73595 D36 -2.96063 -0.00005 0.00000 0.00396 0.00396 -2.95667 D37 1.21457 -0.00005 0.00000 0.00496 0.00496 1.21953 D38 -0.79994 -0.00002 0.00000 0.00615 0.00616 -0.79378 D39 -1.15756 0.00003 0.00000 0.00510 0.00511 -1.15246 D40 3.01764 0.00002 0.00000 0.00610 0.00610 3.02374 D41 1.00313 0.00006 0.00000 0.00730 0.00731 1.01043 D42 -1.24472 -0.00001 0.00000 0.00489 0.00488 -1.23984 D43 2.93048 -0.00002 0.00000 0.00588 0.00588 2.93636 D44 0.91597 0.00002 0.00000 0.00708 0.00708 0.92305 D45 -2.98467 0.00002 0.00000 0.00059 0.00059 -2.98408 D46 -1.03969 0.00001 0.00000 0.00001 0.00001 -1.03968 D47 -0.87586 0.00000 0.00000 -0.00045 -0.00045 -0.87631 D48 1.06912 -0.00001 0.00000 -0.00102 -0.00102 1.06809 D49 0.00066 0.00001 0.00000 -0.00048 -0.00048 0.00018 D50 -2.97290 0.00000 0.00000 0.00301 0.00301 -2.96989 D51 2.97418 0.00001 0.00000 -0.00157 -0.00157 2.97261 D52 0.00062 0.00000 0.00000 0.00192 0.00192 0.00253 D53 0.74759 -0.00004 0.00000 -0.00259 -0.00259 0.74500 D54 2.77268 -0.00007 0.00000 -0.00328 -0.00328 2.76941 D55 -1.45018 0.00000 0.00000 -0.00297 -0.00296 -1.45314 D56 0.00631 0.00001 0.00000 -0.00713 -0.00713 -0.00082 D57 2.09679 -0.00002 0.00000 -0.00874 -0.00873 2.08806 D58 -2.15598 -0.00003 0.00000 -0.00806 -0.00805 -2.16403 D59 2.17081 -0.00001 0.00000 -0.00607 -0.00607 2.16474 D60 -2.02189 -0.00004 0.00000 -0.00767 -0.00767 -2.02956 D61 0.00853 -0.00005 0.00000 -0.00699 -0.00699 0.00154 D62 -2.08295 0.00003 0.00000 -0.00652 -0.00652 -2.08948 D63 0.00753 0.00001 0.00000 -0.00813 -0.00813 -0.00060 D64 2.03795 0.00000 0.00000 -0.00745 -0.00745 2.03050 D65 1.82486 -0.00006 0.00000 0.00269 0.00269 1.82756 D66 -0.07834 0.00005 0.00000 0.00332 0.00332 -0.07502 D67 -2.43162 0.00001 0.00000 0.00314 0.00314 -2.42848 D68 -0.73609 0.00002 0.00000 -0.00341 -0.00339 -0.73948 D69 1.46051 0.00001 0.00000 -0.00232 -0.00231 1.45821 D70 -2.76184 0.00005 0.00000 -0.00164 -0.00162 -2.76346 D71 -1.84029 0.00005 0.00000 0.00514 0.00513 -1.83516 D72 0.06228 -0.00002 0.00000 0.00487 0.00487 0.06715 D73 2.41627 -0.00002 0.00000 0.00460 0.00460 2.42087 D74 1.61213 0.00009 0.00000 0.00030 0.00029 1.61243 D75 0.01721 -0.00004 0.00000 -0.00247 -0.00247 0.01474 D76 -3.12047 -0.00005 0.00000 -0.00323 -0.00323 -3.12370 D77 -1.61551 -0.00007 0.00000 0.00092 0.00092 -1.61460 D78 -0.01671 0.00004 0.00000 0.00300 0.00300 -0.01371 D79 3.12041 0.00004 0.00000 0.00400 0.00400 3.12441 D80 0.39388 -0.00005 0.00000 -0.00254 -0.00255 0.39133 D81 0.79951 -0.00004 0.00000 -0.00194 -0.00194 0.79757 D82 -1.55706 -0.00001 0.00000 -0.00283 -0.00284 -1.55990 D83 2.05867 -0.00008 0.00000 -0.00185 -0.00186 2.05681 D84 1.93982 -0.00002 0.00000 0.00127 0.00126 1.94108 D85 2.34545 -0.00001 0.00000 0.00187 0.00187 2.34732 D86 -0.01112 0.00002 0.00000 0.00097 0.00097 -0.01014 D87 -2.67858 -0.00006 0.00000 0.00196 0.00195 -2.67662 D88 -1.20673 0.00000 0.00000 0.00223 0.00223 -1.20450 D89 -0.80110 0.00001 0.00000 0.00283 0.00283 -0.79826 D90 3.12552 0.00003 0.00000 0.00194 0.00194 3.12746 D91 0.45806 -0.00004 0.00000 0.00292 0.00292 0.46098 D92 -0.38470 0.00003 0.00000 -0.00095 -0.00096 -0.38566 D93 -0.79189 0.00003 0.00000 -0.00117 -0.00118 -0.79307 D94 1.56836 -0.00001 0.00000 -0.00285 -0.00285 1.56551 D95 -2.04409 0.00002 0.00000 -0.00279 -0.00280 -2.04689 D96 -1.94331 0.00001 0.00000 -0.00050 -0.00050 -1.94382 D97 -2.35050 0.00000 0.00000 -0.00072 -0.00072 -2.35122 D98 0.00975 -0.00003 0.00000 -0.00240 -0.00240 0.00736 D99 2.68048 -0.00001 0.00000 -0.00234 -0.00234 2.67814 D100 1.20395 0.00001 0.00000 -0.00177 -0.00177 1.20218 D101 0.79676 0.00000 0.00000 -0.00199 -0.00199 0.79477 D102 -3.12617 -0.00003 0.00000 -0.00366 -0.00366 -3.12983 D103 -0.45544 -0.00001 0.00000 -0.00361 -0.00361 -0.45905 D104 0.00537 0.00000 0.00000 -0.00065 -0.00065 0.00472 D105 0.00258 0.00002 0.00000 -0.00081 -0.00081 0.00177 D106 -1.85775 0.00010 0.00000 0.00234 0.00234 -1.85541 D107 1.78883 0.00009 0.00000 0.00284 0.00284 1.79167 D108 0.01376 -0.00004 0.00000 -0.00049 -0.00049 0.01327 D109 0.01096 -0.00001 0.00000 -0.00065 -0.00065 0.01032 D110 -1.84936 0.00006 0.00000 0.00251 0.00251 -1.84686 D111 1.79721 0.00005 0.00000 0.00300 0.00300 1.80022 D112 1.86393 -0.00009 0.00000 -0.00215 -0.00216 1.86178 D113 1.86114 -0.00007 0.00000 -0.00231 -0.00231 1.85882 D114 0.00081 0.00001 0.00000 0.00084 0.00084 0.00165 D115 -2.63580 0.00000 0.00000 0.00134 0.00134 -2.63446 D116 -1.78528 -0.00006 0.00000 -0.00339 -0.00339 -1.78867 D117 -1.78808 -0.00003 0.00000 -0.00355 -0.00355 -1.79163 D118 2.63478 0.00004 0.00000 -0.00039 -0.00039 2.63439 D119 -0.00183 0.00003 0.00000 0.00010 0.00010 -0.00172 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.014526 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-7.593692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390763 1.356122 0.135420 2 6 0 1.386907 -1.355264 0.138132 3 6 0 2.321401 -0.700360 -0.662197 4 6 0 2.323268 0.696292 -0.663642 5 1 0 1.233309 2.441917 0.029657 6 1 0 1.226546 -2.440972 0.036881 7 1 0 2.926828 -1.257982 -1.391054 8 1 0 2.928560 1.250339 -1.395456 9 6 0 0.986281 0.763968 1.440722 10 1 0 -0.023754 1.150360 1.746854 11 1 0 1.713905 1.133957 2.216718 12 6 0 0.984740 -0.758346 1.442357 13 1 0 1.712054 -1.127760 2.218685 14 1 0 -0.026258 -1.142644 1.747679 15 8 0 -2.066644 -0.004366 0.279396 16 6 0 -1.411949 -1.142590 -0.232907 17 6 0 -1.414076 1.137052 -0.228519 18 6 0 -0.277729 -0.705057 -1.091252 19 8 0 -1.872364 -2.222685 0.100247 20 6 0 -0.280092 0.705087 -1.089565 21 8 0 -1.876080 2.215030 0.109437 22 1 0 0.079554 -1.343989 -1.902396 23 1 0 0.075738 1.349301 -1.896976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711390 0.000000 3 C 2.394034 1.393809 0.000000 4 C 1.394073 2.393427 1.396654 0.000000 5 H 1.102238 3.801834 3.396544 2.171608 0.000000 6 H 3.801920 1.102147 2.171899 3.396462 4.882899 7 H 3.394578 2.172378 1.099417 2.170853 4.309952 8 H 2.172462 3.393781 2.170608 1.099499 2.514892 9 C 1.489317 2.519600 2.889475 2.494085 2.206273 10 H 2.154046 3.294860 3.837764 3.394875 2.489396 11 H 2.117919 3.259397 3.467263 2.976465 2.593254 12 C 2.518713 1.489649 2.493827 2.888401 3.507021 13 H 3.257744 2.118060 2.975475 3.465337 4.214693 14 H 3.294110 2.152414 3.393319 3.836199 4.169795 15 O 3.718242 3.711051 4.541579 4.544400 4.115382 16 C 3.772853 2.831342 3.783881 4.185554 4.462625 17 C 2.836823 3.767172 4.185445 3.788317 2.962765 18 C 2.921823 2.169140 2.634309 2.985266 3.666486 19 O 4.843252 3.372937 4.526196 5.167909 5.604347 20 C 2.171679 2.920817 2.987589 2.637986 2.561176 21 O 3.377966 4.836828 5.168535 4.531968 3.118676 22 H 3.628024 2.423438 2.641634 3.275899 4.404210 23 H 2.420737 3.629807 3.281583 2.645548 2.499139 6 7 8 9 10 6 H 0.000000 7 H 2.515834 0.000000 8 H 4.309782 2.508326 0.000000 9 C 3.507154 3.984088 3.471730 0.000000 10 H 4.169522 4.934826 4.312802 1.123916 0.000000 11 H 4.215367 4.495394 3.812707 1.126276 1.800139 12 C 2.205689 3.471248 3.983270 1.522315 2.180123 13 H 2.592395 3.810886 4.494136 2.170394 2.902669 14 H 2.486363 4.311109 4.933216 2.180511 2.293005 15 O 4.103774 5.412645 5.415855 3.355499 2.767711 16 C 2.953004 4.492171 5.090938 3.491061 3.332290 17 C 4.454837 5.092261 4.498118 2.947418 2.415631 18 C 2.559087 3.265699 3.767811 3.188518 3.400282 19 O 3.107234 5.117311 6.111292 4.346127 4.184029 20 C 3.665586 3.772118 3.268994 2.830109 2.882577 21 O 5.595525 6.114017 5.126392 3.474336 2.691796 22 H 2.505944 2.894103 3.886433 4.054882 4.421478 23 H 4.407984 3.896485 2.898259 3.508836 3.650612 11 12 13 14 15 11 H 0.000000 12 C 2.170743 0.000000 13 H 2.261719 1.126116 0.000000 14 H 2.903632 1.123843 1.801055 0.000000 15 O 4.397903 3.351405 4.393338 2.759476 0.000000 16 C 4.577586 2.949284 3.971136 2.417201 1.409480 17 C 3.970322 3.484062 4.570654 3.320905 1.409489 18 C 4.276826 2.831227 3.885048 2.883444 2.360056 19 O 5.348627 3.479740 4.305193 2.699745 2.234005 20 C 3.884773 3.186231 4.274634 3.395363 2.359904 21 O 4.300853 4.336119 5.338340 4.168890 2.234036 22 H 5.077245 3.514216 4.437918 3.657154 3.340804 23 H 4.433107 4.052111 5.074645 4.416299 3.340481 16 17 18 19 20 16 C 0.000000 17 C 2.279648 0.000000 18 C 1.488169 2.330013 0.000000 19 O 1.220483 3.406751 2.503143 0.000000 20 C 2.329994 1.487923 1.410147 3.538761 0.000000 21 O 3.406791 1.220531 3.538826 4.437726 2.502940 22 H 2.247740 3.344901 1.092630 2.931325 2.233551 23 H 3.345424 2.246852 2.234841 4.532448 1.092492 21 22 23 21 O 0.000000 22 H 4.531952 0.000000 23 H 2.929979 2.693298 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 1.378911 1.354483 0.128714 2 6 0 1.368994 -1.356870 0.138714 3 6 0 2.305978 -0.706210 -0.662163 4 6 0 2.310968 0.690426 -0.667362 5 1 0 1.224020 2.440338 0.019828 6 1 0 1.206338 -2.442486 0.040176 7 1 0 2.911097 -1.267142 -1.388734 8 1 0 2.918438 1.241149 -1.399881 9 6 0 0.971427 0.766749 1.435079 10 1 0 -0.038136 1.156216 1.738864 11 1 0 1.698875 1.137202 2.211019 12 6 0 0.966482 -0.755547 1.440808 13 1 0 1.691968 -1.124492 2.219066 14 1 0 -0.045765 -1.136766 1.745853 15 8 0 -2.081710 0.002104 0.271874 16 6 0 -1.428900 -1.138953 -0.236517 17 6 0 -1.425939 1.140692 -0.238264 18 6 0 -0.292600 -0.706264 -1.094568 19 8 0 -1.892155 -2.217117 0.098945 20 6 0 -0.291815 0.703881 -1.096676 21 8 0 -1.885968 2.220603 0.096194 22 1 0 0.064299 -1.348173 -1.903527 23 1 0 0.066494 1.345123 -1.905356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209239 0.8791461 0.6740984 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4611918385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504130377437E-01 A.U. after 12 cycles Convg = 0.9038D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177816 0.000100366 -0.000073763 2 6 -0.000297917 -0.000176854 0.000262970 3 6 0.000314514 0.000050807 -0.000308694 4 6 -0.000058216 0.000208541 -0.000332697 5 1 -0.000009173 0.000009714 0.000073899 6 1 0.000011718 -0.000096595 -0.000021927 7 1 0.000076177 -0.000036673 -0.000042607 8 1 0.000120379 0.000040603 0.000071172 9 6 0.000075878 -0.000199788 0.000325697 10 1 -0.000062801 -0.000003426 0.000026516 11 1 -0.000015228 -0.000079615 -0.000020701 12 6 -0.000026225 0.000083204 0.000056328 13 1 -0.000044354 0.000010966 0.000036625 14 1 -0.000100150 0.000089598 0.000237291 15 8 -0.000163774 -0.000030893 0.000271467 16 6 0.000074168 -0.000023542 0.000064007 17 6 -0.000007805 0.000111989 0.000060515 18 6 -0.000081055 0.000166056 -0.000465425 19 8 -0.000015658 -0.000034942 0.000051152 20 6 0.000251556 -0.000034870 -0.000241418 21 8 -0.000023926 -0.000024093 0.000045187 22 1 0.000084540 -0.000093546 0.000049496 23 1 0.000075168 -0.000037006 -0.000125092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465425 RMS 0.000144370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536798 RMS 0.000068864 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08149 0.00073 0.00509 0.00882 0.01146 Eigenvalues --- 0.01611 0.01814 0.01887 0.01955 0.02185 Eigenvalues --- 0.02320 0.02425 0.02635 0.02909 0.03052 Eigenvalues --- 0.03170 0.03322 0.03763 0.04407 0.04470 Eigenvalues --- 0.04972 0.05355 0.05880 0.06394 0.06685 Eigenvalues --- 0.06948 0.08024 0.08718 0.08825 0.10857 Eigenvalues --- 0.11174 0.11963 0.12742 0.14125 0.15602 Eigenvalues --- 0.15724 0.16494 0.17239 0.17898 0.18086 Eigenvalues --- 0.24020 0.24597 0.26207 0.26219 0.27625 Eigenvalues --- 0.28334 0.29019 0.29279 0.29453 0.29860 Eigenvalues --- 0.31178 0.31208 0.31676 0.33583 0.33933 Eigenvalues --- 0.34030 0.34819 0.42307 0.44800 0.46584 Eigenvalues --- 0.56684 0.94878 0.96547 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R14 R10 1 0.38960 0.38905 0.19983 0.19977 0.18681 R5 D118 D115 D87 D99 1 0.17650 0.16115 -0.15539 -0.13936 0.13935 RFO step: Lambda0=1.526091515D-08 Lambda=-1.02351319D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399528 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63442 0.00016 0.00000 0.00008 0.00008 2.63450 R2 2.08293 -0.00001 0.00000 0.00002 0.00002 2.08294 R3 2.81440 0.00033 0.00000 0.00115 0.00115 2.81555 R4 4.10388 -0.00003 0.00000 -0.00051 -0.00051 4.10337 R5 4.57453 0.00002 0.00000 0.00521 0.00521 4.57974 R6 2.63392 0.00054 0.00000 0.00273 0.00273 2.63665 R7 2.08276 0.00005 0.00000 0.00040 0.00040 2.08316 R8 2.81503 0.00026 0.00000 0.00122 0.00122 2.81625 R9 4.09908 0.00001 0.00000 -0.00035 -0.00035 4.09873 R10 4.57963 0.00001 0.00000 -0.00653 -0.00653 4.57310 R11 2.63929 0.00016 0.00000 0.00074 0.00073 2.64003 R12 2.07760 0.00009 0.00000 0.00039 0.00039 2.07799 R13 2.07775 0.00004 0.00000 0.00014 0.00014 2.07789 R14 4.83992 0.00001 0.00000 -0.00166 -0.00166 4.83826 R15 4.83597 0.00006 0.00000 -0.00012 -0.00012 4.83586 R16 2.12389 0.00004 0.00000 0.00033 0.00033 2.12423 R17 2.12835 -0.00005 0.00000 -0.00031 -0.00031 2.12804 R18 2.87676 -0.00013 0.00000 -0.00167 -0.00165 2.87511 R19 4.56488 -0.00002 0.00000 -0.01500 -0.01500 4.54988 R20 2.12805 -0.00001 0.00000 -0.00012 -0.00012 2.12793 R21 2.12376 0.00008 0.00000 -0.00011 -0.00010 2.12366 R22 4.56785 0.00005 0.00000 0.02030 0.02029 4.58814 R23 2.66353 0.00007 0.00000 0.00040 0.00038 2.66391 R24 2.66355 0.00010 0.00000 0.00065 0.00064 2.66418 R25 2.81223 0.00025 0.00000 0.00146 0.00146 2.81369 R26 2.30638 0.00005 0.00000 0.00018 0.00018 2.30656 R27 2.81177 0.00027 0.00000 0.00163 0.00163 2.81339 R28 2.30647 0.00000 0.00000 0.00012 0.00012 2.30659 R29 2.66479 0.00004 0.00000 0.00016 0.00016 2.66495 R30 2.06477 0.00003 0.00000 0.00013 0.00014 2.06491 R31 2.06451 0.00009 0.00000 0.00052 0.00052 2.06503 A1 2.10227 -0.00006 0.00000 -0.00075 -0.00075 2.10152 A2 2.08960 0.00009 0.00000 0.00175 0.00175 2.09135 A3 1.62025 0.00000 0.00000 -0.00095 -0.00095 1.61931 A4 1.45132 -0.00006 0.00000 -0.00192 -0.00192 1.44940 A5 2.02302 -0.00003 0.00000 -0.00041 -0.00041 2.02262 A6 1.41478 0.00004 0.00000 0.00028 0.00028 1.41506 A7 1.73780 0.00000 0.00000 0.00014 0.00014 1.73794 A8 2.19837 0.00002 0.00000 -0.00017 -0.00017 2.19820 A9 2.10326 -0.00005 0.00000 0.00062 0.00062 2.10388 A10 2.08916 0.00004 0.00000 -0.00136 -0.00136 2.08780 A11 1.61906 -0.00004 0.00000 -0.00089 -0.00089 1.61817 A12 1.44650 -0.00004 0.00000 -0.00016 -0.00016 1.44634 A13 2.02182 0.00001 0.00000 -0.00033 -0.00033 2.02149 A14 1.41895 -0.00002 0.00000 -0.00106 -0.00106 1.41789 A15 1.74053 0.00002 0.00000 0.00369 0.00369 1.74421 A16 2.20146 0.00002 0.00000 0.00431 0.00430 2.20577 A17 2.06162 -0.00009 0.00000 -0.00087 -0.00087 2.06075 A18 2.10780 0.00006 0.00000 0.00116 0.00116 2.10895 A19 2.10108 0.00003 0.00000 -0.00027 -0.00027 2.10081 A20 2.06215 -0.00006 0.00000 -0.00041 -0.00042 2.06174 A21 2.10743 0.00002 0.00000 0.00045 0.00045 2.10788 A22 2.10056 0.00004 0.00000 0.00027 0.00027 2.10083 A23 1.92421 -0.00001 0.00000 0.00036 0.00034 1.92455 A24 1.87317 0.00001 0.00000 0.00147 0.00148 1.87466 A25 1.98102 0.00004 0.00000 0.00021 0.00019 1.98121 A26 1.85457 0.00001 0.00000 -0.00111 -0.00111 1.85345 A27 1.92047 -0.00002 0.00000 -0.00034 -0.00030 1.92016 A28 1.90543 -0.00002 0.00000 -0.00066 -0.00066 1.90476 A29 1.86774 0.00001 0.00000 0.00459 0.00458 1.87233 A30 1.98176 -0.00002 0.00000 -0.00029 -0.00031 1.98145 A31 1.87314 0.00003 0.00000 -0.00072 -0.00070 1.87244 A32 1.92165 0.00005 0.00000 0.00186 0.00185 1.92351 A33 1.90512 -0.00001 0.00000 -0.00096 -0.00096 1.90416 A34 1.92107 -0.00002 0.00000 -0.00078 -0.00075 1.92032 A35 1.85620 -0.00004 0.00000 0.00094 0.00093 1.85713 A36 1.86825 -0.00006 0.00000 -0.00957 -0.00956 1.85869 A37 1.88381 -0.00009 0.00000 -0.00072 -0.00072 1.88310 A38 1.53927 -0.00006 0.00000 0.00439 0.00439 1.54366 A39 1.60649 0.00009 0.00000 0.00278 0.00276 1.60925 A40 1.56337 -0.00005 0.00000 -0.00639 -0.00638 1.55699 A41 1.90311 0.00008 0.00000 0.00044 0.00045 1.90356 A42 2.02664 -0.00008 0.00000 -0.00044 -0.00044 2.02619 A43 2.35343 0.00000 0.00000 0.00000 0.00000 2.35343 A44 1.54705 -0.00006 0.00000 -0.00611 -0.00612 1.54093 A45 1.60698 0.00005 0.00000 0.00220 0.00219 1.60917 A46 1.55736 -0.00002 0.00000 -0.00045 -0.00044 1.55692 A47 1.90317 0.00008 0.00000 0.00080 0.00080 1.90397 A48 2.02661 -0.00008 0.00000 -0.00082 -0.00083 2.02578 A49 2.35340 0.00001 0.00000 0.00003 0.00004 2.35343 A50 1.74149 -0.00008 0.00000 -0.00213 -0.00213 1.73936 A51 1.87587 0.00001 0.00000 0.00071 0.00071 1.87657 A52 1.56511 -0.00004 0.00000 -0.00124 -0.00124 1.56387 A53 2.31691 0.00001 0.00000 0.00083 0.00082 2.31773 A54 1.30610 -0.00003 0.00000 -0.00383 -0.00383 1.30227 A55 1.86716 -0.00002 0.00000 0.00016 0.00016 1.86731 A56 2.10074 0.00001 0.00000 0.00111 0.00110 2.10184 A57 2.19716 0.00005 0.00000 0.00129 0.00129 2.19845 A58 1.74458 -0.00004 0.00000 -0.00297 -0.00297 1.74161 A59 1.87462 0.00002 0.00000 -0.00091 -0.00091 1.87370 A60 1.57138 -0.00004 0.00000 -0.00315 -0.00315 1.56823 A61 2.31538 0.00002 0.00000 -0.00071 -0.00072 2.31467 A62 1.29805 0.00003 0.00000 0.00327 0.00327 1.30132 A63 1.86741 -0.00004 0.00000 -0.00066 -0.00067 1.86675 A64 2.09985 0.00008 0.00000 0.00065 0.00066 2.10051 A65 2.19968 -0.00002 0.00000 0.00029 0.00029 2.19997 D1 -2.94795 -0.00005 0.00000 0.00074 0.00073 -2.94722 D2 0.02142 0.00002 0.00000 0.00276 0.00276 0.02418 D3 0.59796 -0.00001 0.00000 -0.00085 -0.00086 0.59710 D4 -2.71586 0.00005 0.00000 0.00117 0.00117 -2.71469 D5 -1.19456 -0.00003 0.00000 -0.00077 -0.00077 -1.19533 D6 1.77481 0.00004 0.00000 0.00126 0.00126 1.77607 D7 -1.63202 -0.00002 0.00000 0.00005 0.00005 -1.63197 D8 1.33735 0.00004 0.00000 0.00207 0.00208 1.33943 D9 -2.73513 -0.00004 0.00000 0.00726 0.00725 -2.72788 D10 1.53533 -0.00005 0.00000 0.00757 0.00757 1.54290 D11 -0.57160 -0.00006 0.00000 0.00725 0.00726 -0.56435 D12 0.79304 0.00000 0.00000 0.00585 0.00584 0.79888 D13 -1.21968 -0.00001 0.00000 0.00616 0.00616 -1.21353 D14 2.95657 -0.00001 0.00000 0.00584 0.00584 2.96241 D15 -1.00974 -0.00002 0.00000 0.00668 0.00667 -1.00307 D16 -3.02246 -0.00002 0.00000 0.00699 0.00699 -3.01547 D17 1.15379 -0.00003 0.00000 0.00667 0.00668 1.16047 D18 -0.91720 -0.00004 0.00000 0.00590 0.00589 -0.91131 D19 -2.92992 -0.00005 0.00000 0.00621 0.00621 -2.92372 D20 1.24633 -0.00005 0.00000 0.00589 0.00589 1.25222 D21 2.97644 0.00006 0.00000 0.00189 0.00189 2.97833 D22 1.03090 0.00012 0.00000 0.00410 0.00410 1.03500 D23 0.86837 -0.00003 0.00000 0.00029 0.00028 0.86865 D24 -1.07718 0.00003 0.00000 0.00250 0.00250 -1.07468 D25 2.94967 -0.00002 0.00000 0.00046 0.00046 2.95013 D26 -0.02208 -0.00003 0.00000 0.00039 0.00040 -0.02168 D27 -0.59838 -0.00001 0.00000 -0.00261 -0.00260 -0.60098 D28 2.71306 -0.00002 0.00000 -0.00268 -0.00267 2.71039 D29 1.19653 0.00000 0.00000 0.00091 0.00092 1.19745 D30 -1.77522 -0.00001 0.00000 0.00085 0.00085 -1.77437 D31 1.63212 0.00001 0.00000 0.00201 0.00201 1.63413 D32 -1.33963 0.00000 0.00000 0.00195 0.00194 -1.33768 D33 0.57306 -0.00001 0.00000 0.00934 0.00933 0.58239 D34 -1.53393 0.00000 0.00000 0.01122 0.01122 -1.52271 D35 2.73595 -0.00001 0.00000 0.00954 0.00955 2.74549 D36 -2.95667 -0.00001 0.00000 0.00664 0.00663 -2.95004 D37 1.21953 -0.00001 0.00000 0.00852 0.00852 1.22805 D38 -0.79378 -0.00001 0.00000 0.00684 0.00685 -0.78694 D39 -1.15246 0.00002 0.00000 0.00852 0.00851 -1.14394 D40 3.02374 0.00002 0.00000 0.01040 0.01040 3.03415 D41 1.01043 0.00002 0.00000 0.00872 0.00873 1.01916 D42 -1.23984 -0.00001 0.00000 0.00748 0.00748 -1.23236 D43 2.93636 -0.00001 0.00000 0.00936 0.00936 2.94572 D44 0.92305 -0.00001 0.00000 0.00768 0.00769 0.93074 D45 -2.98408 0.00001 0.00000 0.00241 0.00241 -2.98167 D46 -1.03968 -0.00004 0.00000 0.00194 0.00194 -1.03774 D47 -0.87631 0.00005 0.00000 0.00139 0.00140 -0.87491 D48 1.06809 0.00000 0.00000 0.00093 0.00092 1.06902 D49 0.00018 0.00001 0.00000 -0.00137 -0.00137 -0.00119 D50 -2.96989 -0.00005 0.00000 -0.00341 -0.00341 -2.97331 D51 2.97261 0.00003 0.00000 -0.00117 -0.00116 2.97144 D52 0.00253 -0.00004 0.00000 -0.00320 -0.00320 -0.00067 D53 0.74500 -0.00002 0.00000 -0.00732 -0.00733 0.73766 D54 2.76941 -0.00001 0.00000 -0.00601 -0.00602 2.76338 D55 -1.45314 -0.00004 0.00000 -0.00760 -0.00760 -1.46074 D56 -0.00082 0.00001 0.00000 -0.01118 -0.01117 -0.01199 D57 2.08806 0.00003 0.00000 -0.01294 -0.01294 2.07512 D58 -2.16403 -0.00003 0.00000 -0.01281 -0.01280 -2.17683 D59 2.16474 0.00000 0.00000 -0.01081 -0.01082 2.15393 D60 -2.02956 0.00002 0.00000 -0.01257 -0.01258 -2.04215 D61 0.00154 -0.00004 0.00000 -0.01244 -0.01245 -0.01091 D62 -2.08948 -0.00002 0.00000 -0.01272 -0.01272 -2.10219 D63 -0.00060 0.00001 0.00000 -0.01448 -0.01448 -0.01508 D64 2.03050 -0.00005 0.00000 -0.01435 -0.01434 2.01616 D65 1.82756 0.00005 0.00000 0.00818 0.00819 1.83575 D66 -0.07502 -0.00002 0.00000 0.00759 0.00760 -0.06742 D67 -2.42848 -0.00003 0.00000 0.00754 0.00755 -2.42093 D68 -0.73948 0.00005 0.00000 -0.00474 -0.00473 -0.74420 D69 1.45821 0.00004 0.00000 -0.00433 -0.00434 1.45387 D70 -2.76346 0.00000 0.00000 -0.00535 -0.00534 -2.76880 D71 -1.83516 -0.00009 0.00000 0.00552 0.00549 -1.82967 D72 0.06715 -0.00002 0.00000 0.00602 0.00602 0.07317 D73 2.42087 -0.00002 0.00000 0.00582 0.00581 2.42668 D74 1.61243 0.00006 0.00000 0.00225 0.00223 1.61466 D75 0.01474 -0.00001 0.00000 -0.00219 -0.00219 0.01255 D76 -3.12370 -0.00002 0.00000 -0.00270 -0.00270 -3.12640 D77 -1.61460 -0.00003 0.00000 0.00122 0.00123 -1.61336 D78 -0.01371 0.00000 0.00000 0.00143 0.00143 -0.01228 D79 3.12441 0.00002 0.00000 0.00469 0.00470 3.12910 D80 0.39133 0.00002 0.00000 -0.00351 -0.00351 0.38782 D81 0.79757 0.00003 0.00000 -0.00307 -0.00307 0.79450 D82 -1.55990 0.00005 0.00000 -0.00349 -0.00348 -1.56338 D83 2.05681 -0.00004 0.00000 -0.00856 -0.00856 2.04825 D84 1.94108 -0.00001 0.00000 0.00211 0.00210 1.94318 D85 2.34732 0.00000 0.00000 0.00254 0.00254 2.34986 D86 -0.01014 0.00002 0.00000 0.00213 0.00213 -0.00802 D87 -2.67662 -0.00007 0.00000 -0.00294 -0.00295 -2.67957 D88 -1.20450 0.00000 0.00000 0.00275 0.00275 -1.20175 D89 -0.79826 0.00002 0.00000 0.00319 0.00319 -0.79507 D90 3.12746 0.00003 0.00000 0.00277 0.00278 3.13024 D91 0.46098 -0.00005 0.00000 -0.00230 -0.00230 0.45868 D92 -0.38566 -0.00003 0.00000 -0.00340 -0.00340 -0.38906 D93 -0.79307 -0.00002 0.00000 -0.00344 -0.00345 -0.79651 D94 1.56551 -0.00003 0.00000 -0.00578 -0.00579 1.55972 D95 -2.04689 -0.00002 0.00000 -0.00522 -0.00522 -2.05211 D96 -1.94382 0.00002 0.00000 0.00229 0.00229 -1.94152 D97 -2.35122 0.00002 0.00000 0.00225 0.00225 -2.34897 D98 0.00736 0.00001 0.00000 -0.00009 -0.00009 0.00727 D99 2.67814 0.00002 0.00000 0.00047 0.00047 2.67862 D100 1.20218 0.00000 0.00000 -0.00184 -0.00184 1.20034 D101 0.79477 0.00000 0.00000 -0.00188 -0.00188 0.79289 D102 -3.12983 -0.00001 0.00000 -0.00422 -0.00423 -3.13406 D103 -0.45905 0.00000 0.00000 -0.00366 -0.00366 -0.46271 D104 0.00472 0.00002 0.00000 -0.00317 -0.00317 0.00156 D105 0.00177 -0.00002 0.00000 -0.00495 -0.00494 -0.00318 D106 -1.85541 0.00008 0.00000 0.00083 0.00084 -1.85457 D107 1.79167 0.00003 0.00000 0.00012 0.00013 1.79179 D108 0.01327 0.00001 0.00000 -0.00401 -0.00402 0.00925 D109 0.01032 -0.00003 0.00000 -0.00579 -0.00579 0.00452 D110 -1.84686 0.00007 0.00000 -0.00002 -0.00001 -1.84687 D111 1.80022 0.00002 0.00000 -0.00072 -0.00072 1.79949 D112 1.86178 -0.00008 0.00000 -0.00520 -0.00521 1.85657 D113 1.85882 -0.00011 0.00000 -0.00698 -0.00698 1.85184 D114 0.00165 -0.00002 0.00000 -0.00120 -0.00120 0.00044 D115 -2.63446 -0.00007 0.00000 -0.00191 -0.00191 -2.63638 D116 -1.78867 0.00000 0.00000 0.00014 0.00014 -1.78853 D117 -1.79163 -0.00004 0.00000 -0.00164 -0.00164 -1.79327 D118 2.63439 0.00006 0.00000 0.00413 0.00414 2.63853 D119 -0.00172 0.00001 0.00000 0.00343 0.00343 0.00171 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.022133 0.001800 NO RMS Displacement 0.003995 0.001200 NO Predicted change in Energy=-5.170999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389382 1.354574 0.136179 2 6 0 1.385071 -1.356315 0.136989 3 6 0 2.320554 -0.700704 -0.664124 4 6 0 2.322621 0.696337 -0.663413 5 1 0 1.231897 2.440449 0.031192 6 1 0 1.223578 -2.442053 0.035555 7 1 0 2.925801 -1.257137 -1.394350 8 1 0 2.929965 1.251715 -1.392622 9 6 0 0.981450 0.761208 1.440549 10 1 0 -0.032226 1.142419 1.741753 11 1 0 1.702192 1.135025 2.220880 12 6 0 0.987785 -0.760216 1.443820 13 1 0 1.723414 -1.123969 2.214880 14 1 0 -0.019003 -1.148578 1.757603 15 8 0 -2.066285 -0.000046 0.279141 16 6 0 -1.411791 -1.139561 -0.231103 17 6 0 -1.412318 1.139929 -0.231145 18 6 0 -0.278271 -0.704319 -1.092869 19 8 0 -1.871354 -2.218768 0.106431 20 6 0 -0.278786 0.705914 -1.093244 21 8 0 -1.871010 2.218695 0.109025 22 1 0 0.080490 -1.346085 -1.901215 23 1 0 0.077753 1.348896 -1.901694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710893 0.000000 3 C 2.394104 1.395255 0.000000 4 C 1.394116 2.394373 1.397042 0.000000 5 H 1.102247 3.801325 3.396392 2.171194 0.000000 6 H 3.801578 1.102360 2.173754 3.397932 4.882511 7 H 3.394721 2.174554 1.099623 2.171210 4.309712 8 H 2.172834 3.395324 2.171181 1.099571 2.514711 9 C 1.489924 2.519143 2.891373 2.495917 2.206549 10 H 2.154959 3.290542 3.836786 3.395455 2.491767 11 H 2.119441 3.263425 3.474986 2.982704 2.592304 12 C 2.518639 1.490294 2.494643 2.888557 3.507044 13 H 3.252038 2.118039 2.970588 3.457908 4.208937 14 H 3.298233 2.154291 3.396894 3.840343 4.174489 15 O 3.714441 3.711001 4.541479 4.542670 4.110414 16 C 3.768577 2.829295 3.782922 4.183687 4.458066 17 C 2.833818 3.767247 4.184464 3.785948 2.958386 18 C 2.920731 2.168953 2.633957 2.985114 3.665199 19 O 4.837568 3.368837 4.524419 5.165261 5.598583 20 C 2.171412 2.921418 2.986518 2.636696 2.560300 21 O 3.373070 4.835653 5.166223 4.527778 3.111794 22 H 3.627359 2.419982 2.639090 3.275788 4.404290 23 H 2.423496 3.630906 3.280640 2.645488 2.501917 6 7 8 9 10 6 H 0.000000 7 H 2.519171 0.000000 8 H 4.312235 2.508855 0.000000 9 C 3.506212 3.986336 3.473351 0.000000 10 H 4.163724 4.933856 4.314026 1.124092 0.000000 11 H 4.219029 4.504392 3.818172 1.126111 1.799395 12 C 2.206215 3.472469 3.983130 1.521441 2.179267 13 H 2.595503 3.806575 4.484831 2.168869 2.905621 14 H 2.486470 4.314912 4.937787 2.179155 2.291091 15 O 4.104380 5.413111 5.415183 3.349189 2.753518 16 C 2.951738 4.492401 5.090988 3.483524 3.317046 17 C 4.455298 5.090997 4.496326 2.944167 2.407694 18 C 2.559026 3.265360 3.769442 3.186358 3.392059 19 O 3.103785 5.117594 6.110979 4.335737 4.165844 20 C 3.666195 3.770094 3.268579 2.830435 2.878982 21 O 5.595038 6.111541 5.122436 3.468970 2.684269 22 H 2.501775 2.891473 3.889310 4.052135 4.413227 23 H 4.408758 3.893608 2.898916 3.511785 3.650950 11 12 13 14 15 11 H 0.000000 12 C 2.169363 0.000000 13 H 2.259102 1.126055 0.000000 14 H 2.896892 1.123792 1.801589 0.000000 15 O 4.388640 3.355843 4.401375 2.774228 0.000000 16 C 4.569776 2.950802 3.976503 2.427939 1.409683 17 C 3.963916 3.489492 4.576144 3.336722 1.409826 18 C 4.276255 2.835633 3.888965 2.896511 2.361230 19 O 5.337514 3.477163 4.308885 2.702383 2.233955 20 C 3.884821 3.192246 4.277962 3.410859 2.361561 21 O 4.289761 4.339159 5.341153 4.181659 2.233805 22 H 5.077154 3.515066 4.437428 3.665496 3.342816 23 H 4.436233 4.058199 5.076361 4.431388 3.342542 16 17 18 19 20 16 C 0.000000 17 C 2.279490 0.000000 18 C 1.488940 2.330211 0.000000 19 O 1.220581 3.406688 2.503955 0.000000 20 C 2.330828 1.488784 1.410233 3.539669 0.000000 21 O 3.406530 1.220594 3.539121 4.437464 2.503824 22 H 2.249184 3.346323 1.092701 2.932902 2.234411 23 H 3.346943 2.248269 2.235317 4.534293 1.092766 21 22 23 21 O 0.000000 22 H 4.533990 0.000000 23 H 2.932101 2.694982 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 -1.372906 -1.356078 0.133436 2 6 0 -1.371053 1.354814 0.135325 3 6 0 -2.307501 0.698674 -0.664226 4 6 0 -2.308299 -0.698368 -0.664071 5 1 0 -1.214641 -2.441767 0.027707 6 1 0 -1.210742 2.440739 0.034012 7 1 0 -2.914674 1.254848 -1.393047 8 1 0 -2.916559 -1.254006 -1.392318 9 6 0 -0.962970 -0.762863 1.437246 10 1 0 0.051636 -1.143274 1.736321 11 1 0 -1.681850 -1.137645 2.218831 12 6 0 -0.970679 0.758553 1.441140 13 1 0 -1.705132 1.121331 2.213778 14 1 0 0.036367 1.147705 1.753115 15 8 0 2.081803 0.001622 0.270205 16 6 0 1.425281 1.140745 -0.238305 17 6 0 1.427877 -1.138743 -0.239263 18 6 0 0.290479 0.704819 -1.098035 19 8 0 1.884523 2.220235 0.098765 20 6 0 0.292273 -0.705412 -1.098976 21 8 0 1.888209 -2.217228 0.099579 22 1 0 -0.070439 1.346582 -1.905422 23 1 0 -0.065258 -1.348395 -1.906988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203022 0.8798037 0.6747732 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4779793668 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504091307292E-01 A.U. after 19 cycles Convg = 0.4258D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437405 0.000128681 0.000138189 2 6 0.000543348 0.000480721 -0.000175674 3 6 -0.000544933 -0.000048483 0.000453038 4 6 0.000043456 -0.000545008 -0.000039315 5 1 -0.000007336 0.000037008 0.000137144 6 1 0.000087840 0.000129073 -0.000071588 7 1 -0.000114826 -0.000016892 0.000160547 8 1 -0.000001909 -0.000005364 0.000079769 9 6 0.000167936 0.000438363 -0.000061201 10 1 0.000027005 0.000078059 -0.000024578 11 1 0.000130074 0.000075499 -0.000084617 12 6 0.000107513 -0.000405086 -0.000533363 13 1 -0.000061557 -0.000179298 0.000079197 14 1 -0.000097046 -0.000069976 0.000008397 15 8 0.000513437 -0.000006620 -0.000233497 16 6 0.000223497 0.000114723 -0.000168173 17 6 0.000211273 -0.000008328 -0.000006916 18 6 -0.000286224 -0.000029193 0.000258850 19 8 0.000121527 0.000141412 -0.000068389 20 6 -0.000418185 -0.000072531 0.000232193 21 8 -0.000000730 -0.000097276 -0.000176651 22 1 -0.000189856 0.000020842 -0.000006943 23 1 -0.000016900 -0.000160327 0.000103580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545008 RMS 0.000223740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000902781 RMS 0.000115705 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08293 0.00073 0.00480 0.00848 0.01207 Eigenvalues --- 0.01545 0.01814 0.01878 0.01954 0.02203 Eigenvalues --- 0.02322 0.02428 0.02631 0.02886 0.03056 Eigenvalues --- 0.03150 0.03317 0.03763 0.04399 0.04457 Eigenvalues --- 0.04921 0.05327 0.05887 0.06367 0.06674 Eigenvalues --- 0.06899 0.08038 0.08711 0.08805 0.10864 Eigenvalues --- 0.11166 0.11965 0.12733 0.14124 0.15608 Eigenvalues --- 0.15726 0.16492 0.17240 0.17896 0.18093 Eigenvalues --- 0.24026 0.24644 0.26211 0.26228 0.27627 Eigenvalues --- 0.28352 0.29024 0.29280 0.29454 0.29859 Eigenvalues --- 0.31179 0.31218 0.31695 0.33657 0.33934 Eigenvalues --- 0.34032 0.34917 0.42305 0.44851 0.46815 Eigenvalues --- 0.57365 0.94878 0.96601 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 0.39144 0.38711 0.19927 0.19733 0.19088 R5 D118 D115 D99 D87 1 0.17365 0.16147 -0.15636 0.14005 -0.13978 RFO step: Lambda0=5.763575381D-09 Lambda=-1.45916742D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00410214 RMS(Int)= 0.00002020 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 0.00008 0.00000 0.00022 0.00022 2.63471 R2 2.08294 0.00003 0.00000 0.00002 0.00002 2.08296 R3 2.81555 -0.00042 0.00000 -0.00032 -0.00032 2.81523 R4 4.10337 -0.00005 0.00000 -0.00256 -0.00256 4.10081 R5 4.57974 -0.00003 0.00000 -0.00559 -0.00559 4.57415 R6 2.63665 -0.00090 0.00000 -0.00144 -0.00144 2.63521 R7 2.08316 -0.00009 0.00000 -0.00019 -0.00019 2.08296 R8 2.81625 -0.00037 0.00000 -0.00075 -0.00074 2.81550 R9 4.09873 0.00002 0.00000 0.00274 0.00274 4.10147 R10 4.57310 0.00004 0.00000 0.00530 0.00530 4.57841 R11 2.64003 -0.00028 0.00000 -0.00040 -0.00041 2.63962 R12 2.07799 -0.00016 0.00000 -0.00018 -0.00018 2.07781 R13 2.07789 -0.00006 0.00000 -0.00012 -0.00012 2.07777 R14 4.83826 0.00001 0.00000 -0.00186 -0.00186 4.83641 R15 4.83586 -0.00004 0.00000 0.00193 0.00193 4.83779 R16 2.12423 -0.00005 0.00000 -0.00032 -0.00032 2.12391 R17 2.12804 0.00005 0.00000 0.00005 0.00005 2.12809 R18 2.87511 0.00039 0.00000 0.00074 0.00076 2.87587 R19 4.54988 0.00002 0.00000 0.01696 0.01695 4.56684 R20 2.12793 0.00007 0.00000 0.00002 0.00002 2.12795 R21 2.12366 0.00001 0.00000 0.00011 0.00012 2.12378 R22 4.58814 -0.00007 0.00000 -0.01885 -0.01885 4.56929 R23 2.66391 -0.00019 0.00000 -0.00007 -0.00009 2.66383 R24 2.66418 -0.00023 0.00000 -0.00033 -0.00034 2.66384 R25 2.81369 -0.00060 0.00000 -0.00086 -0.00086 2.81282 R26 2.30656 -0.00019 0.00000 -0.00009 -0.00009 2.30647 R27 2.81339 -0.00053 0.00000 -0.00047 -0.00047 2.81293 R28 2.30659 -0.00013 0.00000 -0.00011 -0.00011 2.30648 R29 2.66495 -0.00019 0.00000 -0.00008 -0.00008 2.66488 R30 2.06491 -0.00008 0.00000 -0.00015 -0.00015 2.06475 R31 2.06503 -0.00016 0.00000 -0.00018 -0.00018 2.06485 A1 2.10152 0.00017 0.00000 0.00066 0.00066 2.10218 A2 2.09135 -0.00016 0.00000 -0.00191 -0.00191 2.08945 A3 1.61931 -0.00007 0.00000 0.00105 0.00105 1.62036 A4 1.44940 0.00001 0.00000 0.00174 0.00175 1.45115 A5 2.02262 -0.00002 0.00000 0.00010 0.00010 2.02272 A6 1.41506 0.00005 0.00000 -0.00062 -0.00062 1.41443 A7 1.73794 0.00009 0.00000 0.00163 0.00163 1.73957 A8 2.19820 0.00006 0.00000 0.00210 0.00210 2.20029 A9 2.10388 -0.00007 0.00000 -0.00055 -0.00055 2.10333 A10 2.08780 0.00001 0.00000 0.00152 0.00152 2.08932 A11 1.61817 0.00001 0.00000 0.00020 0.00020 1.61837 A12 1.44634 0.00002 0.00000 -0.00038 -0.00037 1.44597 A13 2.02149 0.00004 0.00000 0.00031 0.00031 2.02180 A14 1.41789 -0.00002 0.00000 0.00059 0.00059 1.41848 A15 1.74421 0.00002 0.00000 -0.00325 -0.00326 1.74095 A16 2.20577 0.00000 0.00000 -0.00378 -0.00379 2.20198 A17 2.06075 0.00019 0.00000 0.00069 0.00068 2.06143 A18 2.10895 -0.00020 0.00000 -0.00072 -0.00072 2.10824 A19 2.10081 0.00001 0.00000 0.00007 0.00007 2.10088 A20 2.06174 0.00002 0.00000 -0.00012 -0.00012 2.06161 A21 2.10788 -0.00003 0.00000 0.00008 0.00008 2.10796 A22 2.10083 0.00001 0.00000 0.00006 0.00006 2.10089 A23 1.92455 -0.00003 0.00000 -0.00056 -0.00058 1.92398 A24 1.87466 -0.00002 0.00000 -0.00106 -0.00104 1.87362 A25 1.98121 -0.00009 0.00000 -0.00002 -0.00005 1.98116 A26 1.85345 0.00003 0.00000 0.00156 0.00155 1.85500 A27 1.92016 0.00005 0.00000 0.00002 0.00005 1.92022 A28 1.90476 0.00007 0.00000 0.00016 0.00016 1.90492 A29 1.87233 -0.00009 0.00000 -0.00582 -0.00583 1.86650 A30 1.98145 -0.00001 0.00000 0.00010 0.00007 1.98152 A31 1.87244 -0.00004 0.00000 0.00074 0.00076 1.87319 A32 1.92351 0.00003 0.00000 -0.00025 -0.00026 1.92324 A33 1.90416 0.00007 0.00000 0.00073 0.00073 1.90489 A34 1.92032 -0.00001 0.00000 -0.00043 -0.00039 1.91993 A35 1.85713 -0.00003 0.00000 -0.00093 -0.00094 1.85619 A36 1.85869 -0.00012 0.00000 0.00860 0.00860 1.86729 A37 1.88310 0.00013 0.00000 0.00034 0.00034 1.88344 A38 1.54366 0.00001 0.00000 -0.00603 -0.00603 1.53762 A39 1.60925 0.00009 0.00000 -0.00133 -0.00135 1.60790 A40 1.55699 -0.00009 0.00000 0.00575 0.00576 1.56275 A41 1.90356 -0.00009 0.00000 -0.00021 -0.00020 1.90335 A42 2.02619 0.00010 0.00000 0.00021 0.00020 2.02640 A43 2.35343 0.00000 0.00000 0.00000 0.00000 2.35343 A44 1.54093 0.00001 0.00000 0.00558 0.00558 1.54651 A45 1.60917 0.00006 0.00000 -0.00141 -0.00142 1.60775 A46 1.55692 -0.00002 0.00000 -0.00090 -0.00089 1.55603 A47 1.90397 -0.00018 0.00000 -0.00041 -0.00041 1.90356 A48 2.02578 0.00014 0.00000 0.00045 0.00044 2.02623 A49 2.35343 0.00004 0.00000 -0.00004 -0.00004 2.35339 A50 1.73936 -0.00001 0.00000 0.00073 0.00073 1.74009 A51 1.87657 0.00000 0.00000 -0.00146 -0.00147 1.87511 A52 1.56387 0.00002 0.00000 0.00016 0.00016 1.56402 A53 2.31773 -0.00002 0.00000 -0.00169 -0.00169 2.31604 A54 1.30227 0.00001 0.00000 0.00205 0.00205 1.30432 A55 1.86731 0.00002 0.00000 0.00004 0.00004 1.86736 A56 2.10184 -0.00004 0.00000 -0.00064 -0.00064 2.10120 A57 2.19845 0.00000 0.00000 0.00009 0.00010 2.19854 A58 1.74161 -0.00005 0.00000 0.00202 0.00201 1.74362 A59 1.87370 0.00000 0.00000 0.00155 0.00154 1.87525 A60 1.56823 -0.00007 0.00000 0.00214 0.00214 1.57037 A61 2.31467 0.00001 0.00000 0.00173 0.00172 2.31639 A62 1.30132 0.00005 0.00000 -0.00224 -0.00224 1.29909 A63 1.86675 0.00012 0.00000 0.00021 0.00020 1.86695 A64 2.10051 -0.00005 0.00000 -0.00036 -0.00036 2.10015 A65 2.19997 -0.00008 0.00000 -0.00063 -0.00062 2.19935 D1 -2.94722 0.00001 0.00000 -0.00132 -0.00133 -2.94854 D2 0.02418 0.00000 0.00000 -0.00123 -0.00123 0.02295 D3 0.59710 0.00005 0.00000 0.00190 0.00190 0.59899 D4 -2.71469 0.00005 0.00000 0.00200 0.00199 -2.71270 D5 -1.19533 0.00001 0.00000 -0.00029 -0.00029 -1.19562 D6 1.77607 0.00001 0.00000 -0.00020 -0.00019 1.77588 D7 -1.63197 0.00002 0.00000 -0.00114 -0.00114 -1.63311 D8 1.33943 0.00002 0.00000 -0.00105 -0.00104 1.33838 D9 -2.72788 0.00005 0.00000 -0.00919 -0.00920 -2.73708 D10 1.54290 0.00004 0.00000 -0.01016 -0.01016 1.53274 D11 -0.56435 0.00002 0.00000 -0.00962 -0.00961 -0.57396 D12 0.79888 0.00005 0.00000 -0.00626 -0.00627 0.79261 D13 -1.21353 0.00004 0.00000 -0.00723 -0.00723 -1.22076 D14 2.96241 0.00002 0.00000 -0.00669 -0.00668 2.95573 D15 -1.00307 -0.00002 0.00000 -0.00746 -0.00747 -1.01054 D16 -3.01547 -0.00002 0.00000 -0.00843 -0.00843 -3.02390 D17 1.16047 -0.00004 0.00000 -0.00789 -0.00788 1.15258 D18 -0.91131 -0.00004 0.00000 -0.00673 -0.00674 -0.91805 D19 -2.92372 -0.00004 0.00000 -0.00770 -0.00770 -2.93142 D20 1.25222 -0.00006 0.00000 -0.00716 -0.00715 1.24507 D21 2.97833 -0.00009 0.00000 -0.00182 -0.00182 2.97651 D22 1.03500 -0.00021 0.00000 -0.00333 -0.00333 1.03167 D23 0.86865 0.00007 0.00000 -0.00036 -0.00036 0.86829 D24 -1.07468 -0.00004 0.00000 -0.00187 -0.00187 -1.07655 D25 2.95013 -0.00002 0.00000 -0.00154 -0.00154 2.94860 D26 -0.02168 -0.00002 0.00000 -0.00179 -0.00179 -0.02347 D27 -0.60098 -0.00005 0.00000 0.00211 0.00212 -0.59886 D28 2.71039 -0.00005 0.00000 0.00186 0.00187 2.71226 D29 1.19745 -0.00001 0.00000 -0.00128 -0.00128 1.19617 D30 -1.77437 -0.00001 0.00000 -0.00153 -0.00153 -1.77590 D31 1.63413 -0.00003 0.00000 -0.00217 -0.00217 1.63196 D32 -1.33768 -0.00003 0.00000 -0.00241 -0.00242 -1.34010 D33 0.58239 0.00002 0.00000 -0.01002 -0.01003 0.57236 D34 -1.52271 -0.00003 0.00000 -0.01151 -0.01151 -1.53422 D35 2.74549 0.00002 0.00000 -0.01069 -0.01068 2.73481 D36 -2.95004 -0.00003 0.00000 -0.00674 -0.00675 -2.95679 D37 1.22805 -0.00007 0.00000 -0.00824 -0.00823 1.21982 D38 -0.78694 -0.00003 0.00000 -0.00742 -0.00740 -0.79434 D39 -1.14394 -0.00001 0.00000 -0.00870 -0.00870 -1.15264 D40 3.03415 -0.00006 0.00000 -0.01019 -0.01018 3.02396 D41 1.01916 -0.00001 0.00000 -0.00937 -0.00936 1.00981 D42 -1.23236 -0.00003 0.00000 -0.00793 -0.00794 -1.24030 D43 2.94572 -0.00007 0.00000 -0.00942 -0.00942 2.93630 D44 0.93074 -0.00002 0.00000 -0.00861 -0.00859 0.92215 D45 -2.98167 -0.00003 0.00000 -0.00211 -0.00211 -2.98378 D46 -1.03774 -0.00001 0.00000 -0.00221 -0.00221 -1.03996 D47 -0.87491 0.00000 0.00000 -0.00102 -0.00101 -0.87593 D48 1.06902 0.00001 0.00000 -0.00112 -0.00112 1.06789 D49 -0.00119 -0.00001 0.00000 0.00159 0.00159 0.00040 D50 -2.97331 0.00000 0.00000 0.00150 0.00149 -2.97181 D51 2.97144 -0.00004 0.00000 0.00176 0.00176 2.97320 D52 -0.00067 -0.00002 0.00000 0.00166 0.00166 0.00099 D53 0.73766 -0.00003 0.00000 0.00659 0.00657 0.74424 D54 2.76338 -0.00005 0.00000 0.00592 0.00591 2.76929 D55 -1.46074 0.00007 0.00000 0.00701 0.00701 -1.45373 D56 -0.01199 0.00006 0.00000 0.01303 0.01303 0.00103 D57 2.07512 0.00005 0.00000 0.01454 0.01454 2.08966 D58 -2.17683 0.00004 0.00000 0.01360 0.01362 -2.16321 D59 2.15393 -0.00001 0.00000 0.01229 0.01228 2.16620 D60 -2.04215 -0.00002 0.00000 0.01380 0.01379 -2.02835 D61 -0.01091 -0.00003 0.00000 0.01286 0.01286 0.00195 D62 -2.10219 0.00010 0.00000 0.01427 0.01427 -2.08793 D63 -0.01508 0.00008 0.00000 0.01578 0.01578 0.00070 D64 2.01616 0.00007 0.00000 0.01484 0.01485 2.03101 D65 1.83575 -0.00013 0.00000 -0.00809 -0.00808 1.82767 D66 -0.06742 0.00005 0.00000 -0.00787 -0.00786 -0.07528 D67 -2.42093 0.00001 0.00000 -0.00777 -0.00776 -2.42869 D68 -0.74420 0.00000 0.00000 0.00633 0.00635 -0.73785 D69 1.45387 0.00000 0.00000 0.00598 0.00598 1.45985 D70 -2.76880 0.00005 0.00000 0.00609 0.00611 -2.76269 D71 -1.82967 0.00007 0.00000 -0.00765 -0.00768 -1.83735 D72 0.07317 -0.00003 0.00000 -0.00803 -0.00804 0.06513 D73 2.42668 -0.00003 0.00000 -0.00782 -0.00782 2.41886 D74 1.61466 0.00012 0.00000 -0.00147 -0.00149 1.61317 D75 0.01255 0.00001 0.00000 0.00201 0.00202 0.01457 D76 -3.12640 0.00002 0.00000 0.00197 0.00196 -3.12444 D77 -1.61336 -0.00009 0.00000 -0.00216 -0.00215 -1.61551 D78 -0.01228 -0.00002 0.00000 -0.00172 -0.00172 -0.01400 D79 3.12910 -0.00006 0.00000 -0.00388 -0.00387 3.12523 D80 0.38782 -0.00004 0.00000 0.00402 0.00402 0.39184 D81 0.79450 -0.00005 0.00000 0.00355 0.00355 0.79805 D82 -1.56338 -0.00004 0.00000 0.00531 0.00531 -1.55806 D83 2.04825 -0.00002 0.00000 0.00619 0.00619 2.05444 D84 1.94318 0.00000 0.00000 -0.00283 -0.00284 1.94034 D85 2.34986 0.00000 0.00000 -0.00330 -0.00331 2.34655 D86 -0.00802 0.00000 0.00000 -0.00154 -0.00154 -0.00956 D87 -2.67957 0.00003 0.00000 -0.00067 -0.00067 -2.68024 D88 -1.20175 -0.00001 0.00000 -0.00277 -0.00277 -1.20452 D89 -0.79507 -0.00001 0.00000 -0.00324 -0.00324 -0.79831 D90 3.13024 -0.00001 0.00000 -0.00148 -0.00148 3.12876 D91 0.45868 0.00002 0.00000 -0.00060 -0.00060 0.45808 D92 -0.38906 0.00002 0.00000 0.00362 0.00361 -0.38545 D93 -0.79651 0.00003 0.00000 0.00330 0.00330 -0.79321 D94 1.55972 0.00004 0.00000 0.00616 0.00615 1.56588 D95 -2.05211 0.00000 0.00000 0.00454 0.00454 -2.04757 D96 -1.94152 -0.00001 0.00000 -0.00180 -0.00179 -1.94331 D97 -2.34897 0.00000 0.00000 -0.00211 -0.00210 -2.35107 D98 0.00727 0.00002 0.00000 0.00075 0.00075 0.00802 D99 2.67862 -0.00002 0.00000 -0.00087 -0.00086 2.67775 D100 1.20034 0.00005 0.00000 0.00094 0.00094 1.20128 D101 0.79289 0.00005 0.00000 0.00063 0.00063 0.79351 D102 -3.13406 0.00007 0.00000 0.00348 0.00348 -3.13058 D103 -0.46271 0.00003 0.00000 0.00186 0.00186 -0.46084 D104 0.00156 -0.00001 0.00000 0.00321 0.00321 0.00477 D105 -0.00318 0.00002 0.00000 0.00461 0.00462 0.00144 D106 -1.85457 -0.00001 0.00000 0.00022 0.00023 -1.85434 D107 1.79179 0.00001 0.00000 0.00185 0.00185 1.79365 D108 0.00925 -0.00005 0.00000 0.00416 0.00416 0.01341 D109 0.00452 -0.00002 0.00000 0.00556 0.00556 0.01008 D110 -1.84687 -0.00005 0.00000 0.00117 0.00118 -1.84570 D111 1.79949 -0.00002 0.00000 0.00280 0.00280 1.80229 D112 1.85657 -0.00001 0.00000 0.00346 0.00345 1.86002 D113 1.85184 0.00002 0.00000 0.00485 0.00485 1.85669 D114 0.00044 -0.00001 0.00000 0.00047 0.00047 0.00091 D115 -2.63638 0.00001 0.00000 0.00210 0.00209 -2.63429 D116 -1.78853 -0.00005 0.00000 0.00226 0.00226 -1.78628 D117 -1.79327 -0.00003 0.00000 0.00366 0.00366 -1.78961 D118 2.63853 -0.00005 0.00000 -0.00073 -0.00072 2.63780 D119 0.00171 -0.00003 0.00000 0.00090 0.00090 0.00261 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.024446 0.001800 NO RMS Displacement 0.004102 0.001200 NO Predicted change in Energy=-7.355213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389271 1.355633 0.134672 2 6 0 1.386621 -1.355420 0.138405 3 6 0 2.321476 -0.700211 -0.662443 4 6 0 2.322540 0.696615 -0.664440 5 1 0 1.231214 2.441383 0.029176 6 1 0 1.225962 -2.441183 0.037022 7 1 0 2.927799 -1.257642 -1.390868 8 1 0 2.928970 1.251038 -1.395037 9 6 0 0.986377 0.763451 1.440953 10 1 0 -0.023247 1.150077 1.748177 11 1 0 1.715129 1.132620 2.216078 12 6 0 0.984145 -0.758390 1.442771 13 1 0 1.711230 -1.127779 2.219250 14 1 0 -0.027248 -1.140996 1.748954 15 8 0 -2.066202 -0.004255 0.279932 16 6 0 -1.411826 -1.142418 -0.233341 17 6 0 -1.413638 1.137164 -0.228415 18 6 0 -0.278113 -0.704821 -1.092866 19 8 0 -1.871702 -2.222552 0.100617 20 6 0 -0.279606 0.705369 -1.090545 21 8 0 -1.874858 2.215021 0.111007 22 1 0 0.080885 -1.344832 -1.902390 23 1 0 0.075733 1.349538 -1.898449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711057 0.000000 3 C 2.393928 1.394493 0.000000 4 C 1.394230 2.394025 1.396828 0.000000 5 H 1.102255 3.801552 3.396560 2.171707 0.000000 6 H 3.801581 1.102257 2.172645 3.397103 4.882575 7 H 3.394636 2.173354 1.099527 2.170981 4.310187 8 H 2.172930 3.394689 2.170971 1.099506 2.515488 9 C 1.489756 2.519214 2.889476 2.494489 2.206472 10 H 2.154264 3.294937 3.838278 3.395447 2.489198 11 H 2.118530 3.258066 3.465950 2.975976 2.594143 12 C 2.518797 1.489900 2.494747 2.889408 3.506828 13 H 3.258290 2.118280 2.976470 3.466667 4.214945 14 H 3.293264 2.153805 3.394943 3.837029 4.168310 15 O 3.716273 3.710481 4.541382 4.543580 4.113025 16 C 3.771185 2.831055 3.783811 4.184899 4.460741 17 C 2.834759 3.766827 4.185141 3.787246 2.960166 18 C 2.921043 2.170402 2.634986 2.985125 3.665467 19 O 4.841333 3.371945 4.525763 5.167060 5.602275 20 C 2.170058 2.921212 2.987399 2.636817 2.559316 21 O 3.375447 4.835912 5.167787 4.530455 3.115384 22 H 3.626845 2.422788 2.640692 3.274911 4.403365 23 H 2.420537 3.630977 3.282155 2.645227 2.498599 6 7 8 9 10 6 H 0.000000 7 H 2.517120 0.000000 8 H 4.310861 2.508684 0.000000 9 C 3.506865 3.984112 3.471923 0.000000 10 H 4.169619 4.935523 4.313417 1.123924 0.000000 11 H 4.214219 4.493772 3.811507 1.126137 1.800329 12 C 2.205991 3.472255 3.984131 1.521843 2.179531 13 H 2.592805 3.811805 4.494967 2.169771 2.901541 14 H 2.488320 4.313282 4.934140 2.179270 2.291076 15 O 4.103166 5.413188 5.415997 3.354933 2.768012 16 C 2.952594 4.492827 5.091236 3.490985 3.333182 17 C 4.454494 5.092590 4.498024 2.947291 2.416666 18 C 2.560047 3.266847 3.768564 3.189827 3.402518 19 O 3.106021 5.117694 6.111404 4.345265 4.184001 20 C 3.665915 3.772407 3.268857 2.831001 2.884758 21 O 5.594711 6.113962 5.125835 3.473108 2.691263 22 H 2.504896 2.893818 3.886841 4.054961 4.422900 23 H 4.408927 3.897346 2.898980 3.510608 3.653417 11 12 13 14 15 11 H 0.000000 12 C 2.169853 0.000000 13 H 2.260405 1.126064 0.000000 14 H 2.902312 1.123856 1.801016 0.000000 15 O 4.397682 3.350452 4.392295 2.758177 0.000000 16 C 4.577478 2.949154 3.971007 2.417965 1.409636 17 C 3.970485 3.483583 4.570102 3.319952 1.409643 18 C 4.277653 2.832952 3.886707 2.886023 2.360642 19 O 5.347683 3.478651 4.304014 2.699776 2.234016 20 C 3.885263 3.187059 4.275348 3.396396 2.360868 21 O 4.300107 4.334589 5.336574 4.166460 2.233905 22 H 5.076446 3.514241 4.437686 3.658628 3.342104 23 H 4.434411 4.053679 5.076159 4.417795 3.341554 16 17 18 19 20 16 C 0.000000 17 C 2.279588 0.000000 18 C 1.488482 2.330151 0.000000 19 O 1.220534 3.406725 2.503484 0.000000 20 C 2.330459 1.488537 1.410193 3.539259 0.000000 21 O 3.406666 1.220535 3.538981 4.437587 2.503518 22 H 2.248306 3.346056 1.092621 2.931727 2.234361 23 H 3.345931 2.247741 2.234851 4.533055 1.092670 21 22 23 21 O 0.000000 22 H 4.533348 0.000000 23 H 2.931173 2.694377 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 1.377231 1.354073 0.128399 2 6 0 1.368708 -1.356949 0.139429 3 6 0 2.306255 -0.705922 -0.661684 4 6 0 2.310345 0.690888 -0.667441 5 1 0 1.221692 2.439873 0.019726 6 1 0 1.205862 -2.442631 0.040714 7 1 0 2.912531 -1.266623 -1.387634 8 1 0 2.919136 1.242028 -1.398557 9 6 0 0.970974 0.766287 1.435624 10 1 0 -0.038298 1.155919 1.740190 11 1 0 1.699287 1.135970 2.210917 12 6 0 0.965446 -0.755535 1.441537 13 1 0 1.690491 -1.124398 2.220170 14 1 0 -0.047259 -1.135129 1.747131 15 8 0 -2.081404 0.002048 0.271792 16 6 0 -1.428675 -1.138906 -0.237366 17 6 0 -1.425562 1.140680 -0.238583 18 6 0 -0.292649 -0.706078 -1.096252 19 8 0 -1.891419 -2.217140 0.098763 20 6 0 -0.291094 0.704113 -1.097731 21 8 0 -1.884988 2.220442 0.097197 22 1 0 0.066253 -1.349043 -1.903473 23 1 0 0.066926 1.345332 -1.906797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206323 0.8793509 0.6743667 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4618239279 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504165761513E-01 A.U. after 19 cycles Convg = 0.4500D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218832 0.000094901 0.000100789 2 6 -0.000020313 0.000135733 -0.000036087 3 6 -0.000106853 0.000006017 0.000080270 4 6 0.000011883 -0.000190588 -0.000112821 5 1 0.000004999 0.000009474 0.000089369 6 1 0.000057360 0.000014258 -0.000018120 7 1 -0.000029457 -0.000029021 0.000049889 8 1 0.000025777 0.000020059 0.000045789 9 6 0.000084048 0.000154601 -0.000012227 10 1 -0.000051160 0.000048914 0.000021690 11 1 0.000026270 0.000045542 -0.000016681 12 6 0.000062840 -0.000136658 -0.000191324 13 1 -0.000016811 -0.000068072 0.000039678 14 1 -0.000065313 -0.000078014 0.000104731 15 8 0.000181050 -0.000010093 -0.000031423 16 6 0.000166916 0.000067928 -0.000044763 17 6 0.000158640 -0.000026542 0.000002885 18 6 -0.000121373 0.000031385 0.000013841 19 8 0.000036144 0.000051696 -0.000012556 20 6 -0.000150557 -0.000026246 -0.000021940 21 8 0.000010656 -0.000033291 -0.000034610 22 1 -0.000040633 0.000000476 0.000004805 23 1 -0.000005280 -0.000082460 -0.000021186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218832 RMS 0.000080733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211024 RMS 0.000039647 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08306 0.00150 0.00412 0.00814 0.01055 Eigenvalues --- 0.01366 0.01807 0.01891 0.01940 0.02215 Eigenvalues --- 0.02315 0.02428 0.02624 0.02810 0.03053 Eigenvalues --- 0.03128 0.03289 0.03762 0.04309 0.04441 Eigenvalues --- 0.04798 0.05285 0.05888 0.06260 0.06658 Eigenvalues --- 0.06827 0.08093 0.08681 0.08814 0.10857 Eigenvalues --- 0.11123 0.11953 0.12713 0.14122 0.15613 Eigenvalues --- 0.15723 0.16498 0.17254 0.17897 0.18115 Eigenvalues --- 0.24031 0.24903 0.26209 0.26232 0.27627 Eigenvalues --- 0.28409 0.29031 0.29286 0.29452 0.29861 Eigenvalues --- 0.31180 0.31263 0.31736 0.33825 0.33940 Eigenvalues --- 0.34035 0.35286 0.42305 0.44950 0.47113 Eigenvalues --- 0.58250 0.94879 0.96672 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39796 0.38064 0.20788 0.19343 0.18595 R5 D115 D118 D99 D95 1 0.17860 -0.15805 0.15646 0.14201 0.14183 RFO step: Lambda0=3.041554802D-08 Lambda=-3.99223979D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124480 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63471 0.00010 0.00000 0.00062 0.00062 2.63533 R2 2.08296 0.00000 0.00000 0.00002 0.00002 2.08298 R3 2.81523 -0.00009 0.00000 -0.00017 -0.00017 2.81506 R4 4.10081 -0.00003 0.00000 -0.00269 -0.00269 4.09813 R5 4.57415 0.00002 0.00000 0.00277 0.00277 4.57692 R6 2.63521 -0.00019 0.00000 -0.00107 -0.00107 2.63414 R7 2.08296 -0.00002 0.00000 -0.00012 -0.00012 2.08285 R8 2.81550 -0.00007 0.00000 -0.00050 -0.00050 2.81500 R9 4.10147 -0.00002 0.00000 0.00312 0.00312 4.10458 R10 4.57841 0.00000 0.00000 -0.00079 -0.00079 4.57761 R11 2.63962 -0.00007 0.00000 -0.00004 -0.00005 2.63958 R12 2.07781 -0.00003 0.00000 -0.00020 -0.00020 2.07761 R13 2.07777 -0.00001 0.00000 -0.00008 -0.00008 2.07768 R14 4.83641 0.00001 0.00000 -0.00352 -0.00352 4.83289 R15 4.83779 0.00000 0.00000 0.00220 0.00220 4.83999 R16 2.12391 0.00001 0.00000 0.00014 0.00014 2.12405 R17 2.12809 0.00002 0.00000 0.00008 0.00008 2.12817 R18 2.87587 0.00018 0.00000 0.00129 0.00129 2.87716 R19 4.56684 -0.00002 0.00000 -0.00114 -0.00114 4.56570 R20 2.12795 0.00004 0.00000 0.00025 0.00025 2.12821 R21 2.12378 0.00004 0.00000 0.00017 0.00017 2.12395 R22 4.56929 -0.00002 0.00000 0.00578 0.00578 4.57507 R23 2.66383 -0.00007 0.00000 -0.00013 -0.00013 2.66370 R24 2.66384 -0.00008 0.00000 -0.00022 -0.00022 2.66362 R25 2.81282 -0.00021 0.00000 -0.00115 -0.00115 2.81167 R26 2.30647 -0.00006 0.00000 -0.00004 -0.00004 2.30643 R27 2.81293 -0.00019 0.00000 -0.00050 -0.00050 2.81243 R28 2.30648 -0.00004 0.00000 -0.00004 -0.00004 2.30644 R29 2.66488 -0.00007 0.00000 -0.00025 -0.00025 2.66462 R30 2.06475 -0.00002 0.00000 -0.00022 -0.00022 2.06453 R31 2.06485 -0.00004 0.00000 -0.00006 -0.00006 2.06478 A1 2.10218 0.00004 0.00000 0.00054 0.00054 2.10272 A2 2.08945 -0.00003 0.00000 -0.00072 -0.00072 2.08872 A3 1.62036 -0.00004 0.00000 -0.00037 -0.00037 1.61999 A4 1.45115 -0.00003 0.00000 -0.00019 -0.00019 1.45096 A5 2.02272 -0.00002 0.00000 -0.00028 -0.00028 2.02243 A6 1.41443 0.00003 0.00000 -0.00029 -0.00029 1.41414 A7 1.73957 0.00004 0.00000 0.00222 0.00222 1.74179 A8 2.20029 0.00003 0.00000 0.00194 0.00194 2.20224 A9 2.10333 -0.00005 0.00000 -0.00024 -0.00024 2.10308 A10 2.08932 0.00002 0.00000 -0.00026 -0.00026 2.08905 A11 1.61837 -0.00002 0.00000 -0.00085 -0.00085 1.61752 A12 1.44597 -0.00001 0.00000 -0.00050 -0.00050 1.44548 A13 2.02180 0.00002 0.00000 0.00041 0.00041 2.02221 A14 1.41848 0.00000 0.00000 -0.00072 -0.00072 1.41777 A15 1.74095 0.00003 0.00000 0.00142 0.00142 1.74238 A16 2.20198 0.00002 0.00000 0.00141 0.00140 2.20338 A17 2.06143 0.00005 0.00000 0.00012 0.00012 2.06155 A18 2.10824 -0.00008 0.00000 -0.00036 -0.00036 2.10787 A19 2.10088 0.00003 0.00000 0.00024 0.00024 2.10112 A20 2.06161 -0.00001 0.00000 -0.00007 -0.00007 2.06154 A21 2.10796 -0.00002 0.00000 0.00011 0.00011 2.10807 A22 2.10089 0.00002 0.00000 0.00023 0.00023 2.10113 A23 1.92398 0.00000 0.00000 -0.00041 -0.00041 1.92357 A24 1.87362 -0.00001 0.00000 -0.00030 -0.00030 1.87331 A25 1.98116 -0.00003 0.00000 -0.00025 -0.00025 1.98092 A26 1.85500 0.00000 0.00000 0.00031 0.00031 1.85531 A27 1.92022 0.00001 0.00000 0.00019 0.00019 1.92041 A28 1.90492 0.00004 0.00000 0.00050 0.00050 1.90542 A29 1.86650 -0.00007 0.00000 -0.00093 -0.00093 1.86557 A30 1.98152 -0.00002 0.00000 -0.00020 -0.00020 1.98132 A31 1.87319 -0.00001 0.00000 -0.00069 -0.00068 1.87251 A32 1.92324 0.00002 0.00000 0.00102 0.00102 1.92426 A33 1.90489 0.00003 0.00000 0.00033 0.00033 1.90521 A34 1.91993 0.00000 0.00000 0.00003 0.00003 1.91996 A35 1.85619 -0.00003 0.00000 -0.00053 -0.00053 1.85566 A36 1.86729 -0.00009 0.00000 -0.00341 -0.00341 1.86388 A37 1.88344 0.00003 0.00000 0.00027 0.00027 1.88371 A38 1.53762 -0.00001 0.00000 -0.00064 -0.00064 1.53699 A39 1.60790 0.00009 0.00000 0.00251 0.00251 1.61041 A40 1.56275 -0.00007 0.00000 -0.00241 -0.00241 1.56035 A41 1.90335 -0.00002 0.00000 -0.00029 -0.00029 1.90307 A42 2.02640 0.00002 0.00000 0.00022 0.00022 2.02662 A43 2.35343 0.00000 0.00000 0.00007 0.00007 2.35350 A44 1.54651 -0.00001 0.00000 -0.00175 -0.00175 1.54475 A45 1.60775 0.00007 0.00000 0.00201 0.00201 1.60976 A46 1.55603 -0.00005 0.00000 -0.00176 -0.00176 1.55428 A47 1.90356 -0.00005 0.00000 -0.00031 -0.00031 1.90325 A48 2.02623 0.00004 0.00000 0.00030 0.00030 2.02653 A49 2.35339 0.00001 0.00000 0.00001 0.00001 2.35341 A50 1.74009 -0.00004 0.00000 -0.00225 -0.00225 1.73785 A51 1.87511 0.00001 0.00000 -0.00060 -0.00059 1.87451 A52 1.56402 -0.00002 0.00000 -0.00153 -0.00153 1.56250 A53 2.31604 0.00001 0.00000 -0.00081 -0.00081 2.31522 A54 1.30432 0.00000 0.00000 -0.00203 -0.00203 1.30229 A55 1.86736 0.00001 0.00000 0.00037 0.00036 1.86772 A56 2.10120 -0.00001 0.00000 0.00058 0.00057 2.10178 A57 2.19854 0.00001 0.00000 0.00144 0.00144 2.19999 A58 1.74362 -0.00005 0.00000 -0.00223 -0.00223 1.74139 A59 1.87525 0.00001 0.00000 0.00059 0.00059 1.87584 A60 1.57037 -0.00005 0.00000 -0.00223 -0.00223 1.56814 A61 2.31639 0.00001 0.00000 0.00098 0.00098 2.31736 A62 1.29909 0.00004 0.00000 0.00251 0.00251 1.30160 A63 1.86695 0.00004 0.00000 -0.00003 -0.00003 1.86691 A64 2.10015 0.00001 0.00000 -0.00011 -0.00011 2.10004 A65 2.19935 -0.00004 0.00000 -0.00066 -0.00067 2.19868 D1 -2.94854 0.00000 0.00000 -0.00009 -0.00009 -2.94863 D2 0.02295 0.00001 0.00000 0.00174 0.00174 0.02469 D3 0.59899 0.00002 0.00000 0.00127 0.00127 0.60027 D4 -2.71270 0.00003 0.00000 0.00310 0.00310 -2.70959 D5 -1.19562 0.00000 0.00000 -0.00096 -0.00097 -1.19658 D6 1.77588 0.00001 0.00000 0.00087 0.00086 1.77674 D7 -1.63311 0.00001 0.00000 -0.00071 -0.00071 -1.63382 D8 1.33838 0.00002 0.00000 0.00112 0.00112 1.33951 D9 -2.73708 0.00001 0.00000 -0.00061 -0.00061 -2.73769 D10 1.53274 0.00002 0.00000 -0.00059 -0.00059 1.53215 D11 -0.57396 0.00000 0.00000 -0.00085 -0.00085 -0.57481 D12 0.79261 0.00002 0.00000 0.00050 0.00050 0.79310 D13 -1.22076 0.00003 0.00000 0.00051 0.00051 -1.22025 D14 2.95573 0.00001 0.00000 0.00026 0.00026 2.95598 D15 -1.01054 -0.00002 0.00000 0.00010 0.00010 -1.01043 D16 -3.02390 -0.00001 0.00000 0.00012 0.00012 -3.02378 D17 1.15258 -0.00003 0.00000 -0.00014 -0.00014 1.15245 D18 -0.91805 -0.00003 0.00000 -0.00003 -0.00003 -0.91808 D19 -2.93142 -0.00002 0.00000 -0.00001 -0.00001 -2.93143 D20 1.24507 -0.00004 0.00000 -0.00027 -0.00027 1.24480 D21 2.97651 -0.00002 0.00000 -0.00033 -0.00033 2.97618 D22 1.03167 -0.00005 0.00000 0.00043 0.00043 1.03210 D23 0.86829 0.00001 0.00000 0.00014 0.00014 0.86844 D24 -1.07655 -0.00001 0.00000 0.00090 0.00090 -1.07565 D25 2.94860 0.00000 0.00000 -0.00117 -0.00117 2.94742 D26 -0.02347 -0.00001 0.00000 -0.00118 -0.00118 -0.02465 D27 -0.59886 -0.00003 0.00000 -0.00135 -0.00135 -0.60021 D28 2.71226 -0.00003 0.00000 -0.00136 -0.00136 2.71091 D29 1.19617 0.00000 0.00000 -0.00025 -0.00025 1.19592 D30 -1.77590 0.00000 0.00000 -0.00025 -0.00025 -1.77615 D31 1.63196 -0.00001 0.00000 -0.00007 -0.00007 1.63189 D32 -1.34010 -0.00001 0.00000 -0.00008 -0.00008 -1.34018 D33 0.57236 0.00002 0.00000 0.00148 0.00148 0.57385 D34 -1.53422 0.00000 0.00000 0.00168 0.00168 -1.53254 D35 2.73481 0.00002 0.00000 0.00216 0.00216 2.73697 D36 -2.95679 -0.00002 0.00000 0.00118 0.00118 -2.95561 D37 1.21982 -0.00004 0.00000 0.00137 0.00137 1.22119 D38 -0.79434 -0.00002 0.00000 0.00185 0.00185 -0.79249 D39 -1.15264 0.00002 0.00000 0.00170 0.00170 -1.15094 D40 3.02396 -0.00001 0.00000 0.00189 0.00189 3.02585 D41 1.00981 0.00002 0.00000 0.00237 0.00237 1.01218 D42 -1.24030 0.00000 0.00000 0.00136 0.00136 -1.23894 D43 2.93630 -0.00002 0.00000 0.00156 0.00156 2.93786 D44 0.92215 0.00001 0.00000 0.00204 0.00204 0.92418 D45 -2.98378 -0.00001 0.00000 0.00069 0.00069 -2.98308 D46 -1.03996 -0.00002 0.00000 0.00000 0.00000 -1.03996 D47 -0.87593 0.00001 0.00000 0.00045 0.00045 -0.87547 D48 1.06789 0.00001 0.00000 -0.00024 -0.00024 1.06765 D49 0.00040 0.00000 0.00000 -0.00017 -0.00017 0.00023 D50 -2.97181 -0.00001 0.00000 -0.00198 -0.00198 -2.97379 D51 2.97320 -0.00001 0.00000 -0.00022 -0.00022 2.97298 D52 0.00099 -0.00001 0.00000 -0.00203 -0.00203 -0.00104 D53 0.74424 -0.00002 0.00000 -0.00202 -0.00202 0.74221 D54 2.76929 -0.00003 0.00000 -0.00242 -0.00242 2.76688 D55 -1.45373 0.00002 0.00000 -0.00155 -0.00155 -1.45529 D56 0.00103 0.00001 0.00000 -0.00023 -0.00023 0.00080 D57 2.08966 0.00001 0.00000 -0.00100 -0.00100 2.08866 D58 -2.16321 0.00000 0.00000 -0.00144 -0.00144 -2.16465 D59 2.16620 -0.00001 0.00000 -0.00080 -0.00080 2.16540 D60 -2.02835 0.00000 0.00000 -0.00157 -0.00157 -2.02993 D61 0.00195 -0.00002 0.00000 -0.00201 -0.00201 -0.00006 D62 -2.08793 0.00002 0.00000 -0.00003 -0.00003 -2.08796 D63 0.00070 0.00002 0.00000 -0.00080 -0.00080 -0.00010 D64 2.03101 0.00001 0.00000 -0.00124 -0.00124 2.02977 D65 1.82767 -0.00004 0.00000 0.00076 0.00075 1.82843 D66 -0.07528 0.00002 0.00000 0.00115 0.00115 -0.07413 D67 -2.42869 0.00000 0.00000 0.00117 0.00117 -2.42752 D68 -0.73785 0.00001 0.00000 -0.00079 -0.00079 -0.73864 D69 1.45985 0.00000 0.00000 -0.00031 -0.00031 1.45955 D70 -2.76269 0.00002 0.00000 -0.00021 -0.00021 -2.76290 D71 -1.83735 0.00002 0.00000 0.00100 0.00100 -1.83635 D72 0.06513 0.00000 0.00000 0.00064 0.00064 0.06577 D73 2.41886 0.00000 0.00000 0.00066 0.00066 2.41952 D74 1.61317 0.00009 0.00000 0.00218 0.00218 1.61535 D75 0.01457 0.00000 0.00000 -0.00026 -0.00026 0.01431 D76 -3.12444 0.00000 0.00000 -0.00082 -0.00082 -3.12526 D77 -1.61551 -0.00007 0.00000 -0.00177 -0.00177 -1.61728 D78 -0.01400 0.00000 0.00000 -0.00025 -0.00025 -0.01425 D79 3.12523 -0.00001 0.00000 0.00106 0.00106 3.12629 D80 0.39184 -0.00001 0.00000 -0.00091 -0.00091 0.39093 D81 0.79805 -0.00001 0.00000 -0.00091 -0.00091 0.79714 D82 -1.55806 -0.00001 0.00000 0.00051 0.00051 -1.55755 D83 2.05444 -0.00002 0.00000 -0.00436 -0.00436 2.05008 D84 1.94034 0.00000 0.00000 -0.00073 -0.00073 1.93961 D85 2.34655 0.00001 0.00000 -0.00073 -0.00073 2.34583 D86 -0.00956 0.00000 0.00000 0.00070 0.00070 -0.00886 D87 -2.68024 0.00000 0.00000 -0.00418 -0.00418 -2.68442 D88 -1.20452 -0.00001 0.00000 -0.00002 -0.00002 -1.20454 D89 -0.79831 0.00000 0.00000 -0.00002 -0.00002 -0.79833 D90 3.12876 -0.00001 0.00000 0.00141 0.00141 3.13017 D91 0.45808 -0.00001 0.00000 -0.00347 -0.00347 0.45461 D92 -0.38545 0.00001 0.00000 -0.00024 -0.00024 -0.38569 D93 -0.79321 0.00001 0.00000 -0.00058 -0.00059 -0.79380 D94 1.56588 0.00001 0.00000 -0.00049 -0.00049 1.56539 D95 -2.04757 0.00000 0.00000 -0.00218 -0.00218 -2.04976 D96 -1.94331 0.00000 0.00000 0.00094 0.00094 -1.94238 D97 -2.35107 0.00000 0.00000 0.00059 0.00059 -2.35048 D98 0.00802 0.00000 0.00000 0.00068 0.00068 0.00870 D99 2.67775 -0.00001 0.00000 -0.00101 -0.00101 2.67674 D100 1.20128 0.00002 0.00000 -0.00072 -0.00072 1.20056 D101 0.79351 0.00002 0.00000 -0.00107 -0.00107 0.79245 D102 -3.13058 0.00002 0.00000 -0.00097 -0.00097 -3.13155 D103 -0.46084 0.00001 0.00000 -0.00267 -0.00267 -0.46351 D104 0.00477 0.00000 0.00000 -0.00048 -0.00048 0.00429 D105 0.00144 0.00000 0.00000 -0.00096 -0.00096 0.00048 D106 -1.85434 0.00004 0.00000 0.00180 0.00180 -1.85254 D107 1.79365 0.00002 0.00000 0.00341 0.00341 1.79706 D108 0.01341 -0.00002 0.00000 -0.00074 -0.00074 0.01267 D109 0.01008 -0.00002 0.00000 -0.00123 -0.00123 0.00885 D110 -1.84570 0.00001 0.00000 0.00153 0.00153 -1.84416 D111 1.80229 0.00000 0.00000 0.00314 0.00314 1.80543 D112 1.86002 -0.00004 0.00000 -0.00309 -0.00310 1.85692 D113 1.85669 -0.00003 0.00000 -0.00358 -0.00358 1.85311 D114 0.00091 0.00000 0.00000 -0.00082 -0.00082 0.00009 D115 -2.63429 -0.00001 0.00000 0.00079 0.00079 -2.63349 D116 -1.78628 -0.00004 0.00000 0.00181 0.00181 -1.78447 D117 -1.78961 -0.00003 0.00000 0.00132 0.00132 -1.78828 D118 2.63780 0.00000 0.00000 0.00408 0.00409 2.64189 D119 0.00261 -0.00001 0.00000 0.00569 0.00569 0.00830 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005837 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-1.980526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386925 1.355319 0.134536 2 6 0 1.385957 -1.355660 0.138652 3 6 0 2.320389 -0.700517 -0.661755 4 6 0 2.321016 0.696285 -0.664177 5 1 0 1.228159 2.440992 0.029178 6 1 0 1.225174 -2.441272 0.036516 7 1 0 2.926909 -1.258152 -1.389702 8 1 0 2.928812 1.250876 -1.393443 9 6 0 0.985567 0.763350 1.441284 10 1 0 -0.024257 1.149483 1.748749 11 1 0 1.714756 1.133692 2.215498 12 6 0 0.984479 -0.759174 1.443270 13 1 0 1.713283 -1.128323 2.218445 14 1 0 -0.025994 -1.142565 1.751831 15 8 0 -2.064041 -0.003345 0.280066 16 6 0 -1.410751 -1.141660 -0.234072 17 6 0 -1.412092 1.138001 -0.228912 18 6 0 -0.278839 -0.704184 -1.094977 19 8 0 -1.869779 -2.221766 0.101059 20 6 0 -0.279359 0.705872 -1.092126 21 8 0 -1.871769 2.216013 0.112041 22 1 0 0.081841 -1.345346 -1.902681 23 1 0 0.074522 1.349493 -1.901061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710983 0.000000 3 C 2.394138 1.393925 0.000000 4 C 1.394559 2.393606 1.396804 0.000000 5 H 1.102267 3.801507 3.396974 2.172345 0.000000 6 H 3.801299 1.102195 2.171936 3.396484 4.882270 7 H 3.394862 2.172535 1.099423 2.171018 4.310759 8 H 2.173257 3.394370 2.171055 1.099462 2.516436 9 C 1.489666 2.519398 2.889192 2.494171 2.206213 10 H 2.153946 3.294975 3.838019 3.395277 2.488668 11 H 2.118252 3.258569 3.465501 2.975130 2.593416 12 C 2.519093 1.489634 2.493838 2.888949 3.507150 13 H 3.258475 2.117631 2.974416 3.465262 4.215240 14 H 3.294147 2.154382 3.395043 3.837567 4.169210 15 O 3.711645 3.708267 4.538315 4.539802 4.108078 16 C 3.767992 2.829540 3.781392 4.182000 4.457414 17 C 2.830869 3.765970 4.183171 3.784266 2.955557 18 C 2.920278 2.172052 2.635087 2.984318 3.664273 19 O 4.837642 3.369180 4.522565 5.163659 5.598545 20 C 2.168637 2.921987 2.986944 2.635372 2.557455 21 O 3.370517 4.834288 5.165181 4.526758 3.109186 22 H 3.625892 2.422368 2.639470 3.273539 4.402554 23 H 2.422001 3.632925 3.283647 2.646375 2.499614 6 7 8 9 10 6 H 0.000000 7 H 2.515904 0.000000 8 H 4.310350 2.509032 0.000000 9 C 3.507190 3.983687 3.471248 0.000000 10 H 4.169693 4.935176 4.313267 1.124000 0.000000 11 H 4.215212 4.493072 3.809477 1.126178 1.800630 12 C 2.205979 3.470986 3.983425 1.522526 2.180329 13 H 2.592855 3.808998 4.492642 2.170709 2.903112 14 H 2.488848 4.313030 4.934794 2.179956 2.292051 15 O 4.101431 5.410383 5.413159 3.352067 2.765278 16 C 2.951323 4.490473 5.089222 3.489731 3.332159 17 C 4.453854 5.090768 4.495812 2.945961 2.416064 18 C 2.561212 3.266583 3.768338 3.191394 3.404067 19 O 3.103398 5.114600 6.108949 4.342824 4.181645 20 C 3.666328 3.771750 3.268055 2.832227 2.886597 21 O 5.593484 6.111659 5.122846 3.470084 2.688792 22 H 2.503746 2.892259 3.886508 4.055295 4.423615 23 H 4.409999 3.898386 2.900754 3.513522 3.656621 11 12 13 14 15 11 H 0.000000 12 C 2.170848 0.000000 13 H 2.262017 1.126198 0.000000 14 H 2.902851 1.123946 1.800838 0.000000 15 O 4.395231 3.349298 4.392159 2.759990 0.000000 16 C 4.576725 2.949051 3.971726 2.421025 1.409569 17 C 3.968922 3.484110 4.570969 3.323491 1.409528 18 C 4.279188 2.835789 3.889372 2.891440 2.359844 19 O 5.345918 3.476708 4.303170 2.699864 2.234093 20 C 3.885859 3.189339 4.277239 3.401324 2.360295 21 O 4.296407 4.333828 5.336115 4.168434 2.233999 22 H 5.076558 3.514789 4.437610 3.661721 3.342178 23 H 4.436552 4.056975 5.078921 4.423129 3.340798 16 17 18 19 20 16 C 0.000000 17 C 2.279668 0.000000 18 C 1.487874 2.329802 0.000000 19 O 1.220512 3.406816 2.502928 0.000000 20 C 2.330168 1.488274 1.410059 3.538954 0.000000 21 O 3.406802 1.220517 3.538625 4.437793 2.503261 22 H 2.248016 3.346693 1.092504 2.931195 2.234941 23 H 3.345255 2.247405 2.234328 4.532403 1.092636 21 22 23 21 O 0.000000 22 H 4.534201 0.000000 23 H 2.931124 2.694849 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 1.373211 1.354913 0.128142 2 6 0 1.369125 -1.356044 0.139318 3 6 0 2.305423 -0.704058 -0.661487 4 6 0 2.307657 0.692731 -0.667546 5 1 0 1.215839 2.440488 0.019735 6 1 0 1.207238 -2.441733 0.039786 7 1 0 2.912316 -1.264283 -1.387131 8 1 0 2.917105 1.244723 -1.397405 9 6 0 0.969353 0.766811 1.435866 10 1 0 -0.040454 1.154900 1.740914 11 1 0 1.697887 1.138335 2.210130 12 6 0 0.966515 -0.755700 1.441817 13 1 0 1.693813 -1.123661 2.218967 14 1 0 -0.044827 -1.137129 1.749963 15 8 0 -2.079512 0.000583 0.272391 16 6 0 -1.426814 -1.139815 -0.237867 17 6 0 -1.425544 1.139852 -0.238647 18 6 0 -0.293202 -0.705880 -1.098327 19 8 0 -1.887548 -2.218518 0.099435 20 6 0 -0.292106 0.704178 -1.099150 21 8 0 -1.884458 2.219274 0.098855 22 1 0 0.067867 -1.349558 -1.903854 23 1 0 0.063640 1.345283 -1.909263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201487 0.8803562 0.6750499 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5224318744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504169880918E-01 A.U. after 13 cycles Convg = 0.4359D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113151 -0.000027804 -0.000151004 2 6 -0.000236750 -0.000174638 0.000219958 3 6 0.000208404 0.000261347 -0.000246564 4 6 0.000007039 0.000072522 0.000103798 5 1 0.000052961 0.000003619 0.000052702 6 1 -0.000000523 -0.000046764 0.000010337 7 1 0.000041425 -0.000025893 -0.000046105 8 1 -0.000037355 0.000023200 -0.000021311 9 6 -0.000046239 -0.000267824 0.000014586 10 1 0.000004839 -0.000034103 0.000066331 11 1 -0.000026096 -0.000047706 -0.000025058 12 6 -0.000042271 0.000306151 0.000064676 13 1 -0.000056290 0.000036011 0.000020226 14 1 -0.000028663 -0.000021345 -0.000017372 15 8 -0.000131241 0.000026334 0.000162592 16 6 0.000047665 0.000000018 0.000044680 17 6 0.000082022 0.000009948 0.000146354 18 6 0.000256609 -0.000082891 0.000031716 19 8 -0.000057365 -0.000024524 0.000029968 20 6 -0.000092000 -0.000026335 -0.000294095 21 8 -0.000073276 0.000008012 -0.000043451 22 1 -0.000087693 0.000054010 -0.000113838 23 1 0.000101647 -0.000021346 -0.000009125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306151 RMS 0.000111440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401368 RMS 0.000046002 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08255 0.00114 0.00276 0.00826 0.01074 Eigenvalues --- 0.01353 0.01805 0.01931 0.01942 0.02241 Eigenvalues --- 0.02333 0.02426 0.02615 0.02798 0.03052 Eigenvalues --- 0.03124 0.03271 0.03760 0.04254 0.04443 Eigenvalues --- 0.04762 0.05268 0.05886 0.06254 0.06660 Eigenvalues --- 0.06819 0.08075 0.08683 0.08807 0.10848 Eigenvalues --- 0.11122 0.11981 0.12691 0.14120 0.15619 Eigenvalues --- 0.15715 0.16496 0.17261 0.17900 0.18129 Eigenvalues --- 0.24034 0.24979 0.26210 0.26246 0.27632 Eigenvalues --- 0.28430 0.29038 0.29305 0.29453 0.29861 Eigenvalues --- 0.31181 0.31289 0.31764 0.33846 0.33946 Eigenvalues --- 0.34037 0.35660 0.42304 0.44999 0.47364 Eigenvalues --- 0.59101 0.94880 0.96734 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39792 0.38071 0.21168 0.19465 0.19029 R5 D115 D118 D95 D99 1 0.17155 -0.16051 0.15125 0.14407 0.14395 RFO step: Lambda0=1.314052680D-08 Lambda=-2.42741121D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079550 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 -0.00011 0.00000 -0.00047 -0.00047 2.63487 R2 2.08298 -0.00002 0.00000 -0.00007 -0.00007 2.08291 R3 2.81506 0.00015 0.00000 0.00017 0.00017 2.81523 R4 4.09813 0.00002 0.00000 0.00139 0.00139 4.09952 R5 4.57692 0.00001 0.00000 0.00028 0.00028 4.57720 R6 2.63414 0.00040 0.00000 0.00095 0.00095 2.63509 R7 2.08285 0.00005 0.00000 0.00014 0.00014 2.08299 R8 2.81500 0.00010 0.00000 0.00019 0.00019 2.81519 R9 4.10458 -0.00004 0.00000 -0.00143 -0.00143 4.10315 R10 4.57761 0.00004 0.00000 0.00107 0.00107 4.57868 R11 2.63958 -0.00005 0.00000 0.00003 0.00003 2.63961 R12 2.07761 0.00007 0.00000 0.00018 0.00018 2.07778 R13 2.07768 0.00001 0.00000 0.00003 0.00003 2.07771 R14 4.83289 0.00004 0.00000 0.00133 0.00133 4.83422 R15 4.83999 -0.00001 0.00000 -0.00121 -0.00121 4.83878 R16 2.12405 0.00000 0.00000 -0.00012 -0.00012 2.12393 R17 2.12817 -0.00005 0.00000 -0.00013 -0.00013 2.12804 R18 2.87716 -0.00024 0.00000 -0.00091 -0.00091 2.87624 R19 4.56570 -0.00003 0.00000 0.00283 0.00283 4.56852 R20 2.12821 -0.00003 0.00000 -0.00012 -0.00012 2.12809 R21 2.12395 0.00002 0.00000 0.00001 0.00001 2.12396 R22 4.57507 -0.00005 0.00000 -0.00405 -0.00405 4.57102 R23 2.66370 0.00007 0.00000 0.00012 0.00012 2.66382 R24 2.66362 0.00005 0.00000 0.00013 0.00013 2.66375 R25 2.81167 0.00015 0.00000 0.00061 0.00061 2.81229 R26 2.30643 0.00005 0.00000 0.00005 0.00005 2.30648 R27 2.81243 0.00015 0.00000 0.00038 0.00038 2.81281 R28 2.30644 0.00002 0.00000 0.00003 0.00003 2.30647 R29 2.66462 0.00000 0.00000 0.00002 0.00002 2.66464 R30 2.06453 0.00000 0.00000 0.00009 0.00009 2.06463 R31 2.06478 0.00004 0.00000 0.00008 0.00008 2.06487 A1 2.10272 -0.00006 0.00000 -0.00014 -0.00014 2.10258 A2 2.08872 0.00006 0.00000 0.00010 0.00010 2.08882 A3 1.61999 0.00003 0.00000 -0.00004 -0.00004 1.61994 A4 1.45096 -0.00001 0.00000 -0.00004 -0.00004 1.45092 A5 2.02243 -0.00001 0.00000 0.00011 0.00011 2.02255 A6 1.41414 0.00003 0.00000 0.00001 0.00001 1.41416 A7 1.74179 -0.00004 0.00000 -0.00021 -0.00021 1.74158 A8 2.20224 -0.00003 0.00000 -0.00023 -0.00023 2.20201 A9 2.10308 0.00001 0.00000 -0.00005 -0.00005 2.10303 A10 2.08905 -0.00001 0.00000 0.00019 0.00019 2.08924 A11 1.61752 -0.00001 0.00000 0.00011 0.00011 1.61764 A12 1.44548 -0.00001 0.00000 -0.00002 -0.00002 1.44546 A13 2.02221 0.00001 0.00000 -0.00009 -0.00009 2.02212 A14 1.41777 0.00000 0.00000 0.00017 0.00017 1.41794 A15 1.74238 0.00000 0.00000 -0.00023 -0.00023 1.74215 A16 2.20338 0.00000 0.00000 -0.00030 -0.00030 2.20309 A17 2.06155 -0.00007 0.00000 -0.00007 -0.00007 2.06149 A18 2.10787 0.00004 0.00000 0.00007 0.00007 2.10794 A19 2.10112 0.00003 0.00000 0.00000 0.00000 2.10112 A20 2.06154 0.00001 0.00000 -0.00016 -0.00016 2.06138 A21 2.10807 -0.00003 0.00000 -0.00010 -0.00010 2.10797 A22 2.10113 0.00003 0.00000 0.00011 0.00011 2.10123 A23 1.92357 0.00002 0.00000 0.00035 0.00034 1.92391 A24 1.87331 -0.00001 0.00000 -0.00019 -0.00019 1.87313 A25 1.98092 0.00004 0.00000 0.00021 0.00021 1.98112 A26 1.85531 -0.00001 0.00000 0.00009 0.00009 1.85540 A27 1.92041 -0.00003 0.00000 -0.00004 -0.00004 1.92037 A28 1.90542 -0.00002 0.00000 -0.00044 -0.00044 1.90498 A29 1.86557 0.00001 0.00000 -0.00136 -0.00137 1.86421 A30 1.98132 -0.00001 0.00000 -0.00001 -0.00001 1.98131 A31 1.87251 0.00003 0.00000 0.00043 0.00043 1.87294 A32 1.92426 0.00000 0.00000 -0.00009 -0.00009 1.92417 A33 1.90521 -0.00003 0.00000 -0.00030 -0.00030 1.90491 A34 1.91996 0.00003 0.00000 0.00033 0.00033 1.92029 A35 1.85566 -0.00002 0.00000 -0.00038 -0.00038 1.85528 A36 1.86388 0.00001 0.00000 0.00120 0.00120 1.86508 A37 1.88371 -0.00007 0.00000 -0.00027 -0.00027 1.88345 A38 1.53699 -0.00003 0.00000 -0.00127 -0.00127 1.53572 A39 1.61041 0.00001 0.00000 -0.00005 -0.00005 1.61036 A40 1.56035 0.00001 0.00000 0.00109 0.00109 1.56144 A41 1.90307 0.00005 0.00000 0.00024 0.00024 1.90331 A42 2.02662 -0.00006 0.00000 -0.00025 -0.00025 2.02637 A43 2.35350 0.00001 0.00000 0.00001 0.00001 2.35350 A44 1.54475 -0.00003 0.00000 0.00086 0.00086 1.54561 A45 1.60976 0.00000 0.00000 0.00027 0.00027 1.61003 A46 1.55428 0.00003 0.00000 -0.00021 -0.00021 1.55406 A47 1.90325 0.00006 0.00000 0.00022 0.00022 1.90347 A48 2.02653 -0.00006 0.00000 -0.00023 -0.00023 2.02630 A49 2.35341 -0.00001 0.00000 0.00001 0.00001 2.35342 A50 1.73785 -0.00002 0.00000 -0.00006 -0.00006 1.73778 A51 1.87451 -0.00001 0.00000 -0.00002 -0.00002 1.87450 A52 1.56250 -0.00001 0.00000 -0.00017 -0.00017 1.56233 A53 2.31522 0.00001 0.00000 0.00013 0.00013 2.31535 A54 1.30229 0.00003 0.00000 0.00120 0.00120 1.30349 A55 1.86772 -0.00001 0.00000 -0.00020 -0.00020 1.86752 A56 2.10178 0.00003 0.00000 -0.00003 -0.00003 2.10174 A57 2.19999 -0.00003 0.00000 -0.00041 -0.00041 2.19958 A58 1.74139 0.00000 0.00000 -0.00014 -0.00014 1.74125 A59 1.87584 -0.00001 0.00000 -0.00006 -0.00006 1.87578 A60 1.56814 0.00000 0.00000 0.00008 0.00008 1.56822 A61 2.31736 -0.00002 0.00000 -0.00020 -0.00020 2.31716 A62 1.30160 0.00001 0.00000 -0.00047 -0.00047 1.30113 A63 1.86691 -0.00003 0.00000 0.00000 0.00000 1.86691 A64 2.10004 0.00006 0.00000 0.00036 0.00036 2.10040 A65 2.19868 -0.00001 0.00000 0.00005 0.00005 2.19873 D1 -2.94863 -0.00003 0.00000 0.00031 0.00031 -2.94833 D2 0.02469 -0.00003 0.00000 -0.00073 -0.00073 0.02397 D3 0.60027 -0.00002 0.00000 0.00008 0.00007 0.60034 D4 -2.70959 -0.00002 0.00000 -0.00096 -0.00096 -2.71055 D5 -1.19658 0.00000 0.00000 0.00033 0.00033 -1.19626 D6 1.77674 0.00000 0.00000 -0.00070 -0.00070 1.77604 D7 -1.63382 0.00001 0.00000 0.00034 0.00034 -1.63348 D8 1.33951 0.00001 0.00000 -0.00070 -0.00069 1.33881 D9 -2.73769 -0.00004 0.00000 -0.00167 -0.00167 -2.73936 D10 1.53215 -0.00003 0.00000 -0.00185 -0.00185 1.53030 D11 -0.57481 -0.00003 0.00000 -0.00130 -0.00130 -0.57611 D12 0.79310 -0.00002 0.00000 -0.00183 -0.00183 0.79127 D13 -1.22025 -0.00001 0.00000 -0.00201 -0.00201 -1.22226 D14 2.95598 0.00000 0.00000 -0.00146 -0.00146 2.95452 D15 -1.01043 -0.00001 0.00000 -0.00182 -0.00182 -1.01225 D16 -3.02378 0.00000 0.00000 -0.00200 -0.00200 -3.02578 D17 1.15245 0.00001 0.00000 -0.00145 -0.00145 1.15100 D18 -0.91808 -0.00003 0.00000 -0.00181 -0.00181 -0.91989 D19 -2.93143 -0.00002 0.00000 -0.00199 -0.00199 -2.93342 D20 1.24480 -0.00001 0.00000 -0.00144 -0.00144 1.24336 D21 2.97618 0.00004 0.00000 -0.00024 -0.00024 2.97594 D22 1.03210 0.00008 0.00000 -0.00017 -0.00017 1.03192 D23 0.86844 -0.00002 0.00000 -0.00030 -0.00030 0.86814 D24 -1.07565 0.00001 0.00000 -0.00023 -0.00023 -1.07588 D25 2.94742 0.00001 0.00000 0.00049 0.00049 2.94791 D26 -0.02465 0.00000 0.00000 0.00048 0.00048 -0.02417 D27 -0.60021 0.00003 0.00000 0.00059 0.00059 -0.59962 D28 2.71091 0.00002 0.00000 0.00058 0.00058 2.71149 D29 1.19592 0.00002 0.00000 0.00043 0.00043 1.19635 D30 -1.77615 0.00001 0.00000 0.00042 0.00042 -1.77573 D31 1.63189 0.00002 0.00000 0.00028 0.00028 1.63217 D32 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0.00001 0.00000 0.00125 0.00125 -2.97254 D51 2.97298 0.00001 0.00000 0.00022 0.00022 2.97320 D52 -0.00104 0.00002 0.00000 0.00127 0.00127 0.00023 D53 0.74221 0.00001 0.00000 0.00181 0.00181 0.74402 D54 2.76688 0.00001 0.00000 0.00181 0.00181 2.76869 D55 -1.45529 -0.00004 0.00000 0.00132 0.00132 -1.45396 D56 0.00080 -0.00001 0.00000 0.00174 0.00174 0.00254 D57 2.08866 0.00001 0.00000 0.00206 0.00206 2.09072 D58 -2.16465 -0.00002 0.00000 0.00161 0.00161 -2.16305 D59 2.16540 0.00003 0.00000 0.00231 0.00231 2.16771 D60 -2.02993 0.00005 0.00000 0.00263 0.00263 -2.02729 D61 -0.00006 0.00002 0.00000 0.00218 0.00218 0.00213 D62 -2.08796 -0.00001 0.00000 0.00214 0.00214 -2.08581 D63 -0.00010 0.00000 0.00000 0.00247 0.00247 0.00236 D64 2.02977 -0.00002 0.00000 0.00202 0.00202 2.03179 D65 1.82843 0.00005 0.00000 -0.00131 -0.00131 1.82712 D66 -0.07413 -0.00001 0.00000 -0.00155 -0.00155 -0.07568 D67 -2.42752 0.00000 0.00000 -0.00156 -0.00156 -2.42907 D68 -0.73864 0.00000 0.00000 0.00117 0.00117 -0.73747 D69 1.45955 0.00000 0.00000 0.00132 0.00132 1.46087 D70 -2.76290 -0.00002 0.00000 0.00092 0.00092 -2.76198 D71 -1.83635 -0.00003 0.00000 -0.00129 -0.00129 -1.83764 D72 0.06577 0.00002 0.00000 -0.00109 -0.00109 0.06468 D73 2.41952 0.00003 0.00000 -0.00103 -0.00103 2.41848 D74 1.61535 0.00000 0.00000 -0.00010 -0.00011 1.61525 D75 0.01431 0.00000 0.00000 0.00039 0.00039 0.01470 D76 -3.12526 0.00000 0.00000 0.00050 0.00050 -3.12476 D77 -1.61728 0.00001 0.00000 -0.00058 -0.00058 -1.61786 D78 -0.01425 0.00000 0.00000 0.00000 0.00000 -0.01425 D79 3.12629 -0.00001 0.00000 -0.00078 -0.00078 3.12551 D80 0.39093 0.00000 0.00000 0.00061 0.00061 0.39153 D81 0.79714 0.00002 0.00000 0.00072 0.00072 0.79786 D82 -1.55755 0.00002 0.00000 0.00071 0.00071 -1.55684 D83 2.05008 0.00004 0.00000 0.00203 0.00203 2.05211 D84 1.93961 -0.00003 0.00000 -0.00075 -0.00075 1.93886 D85 2.34583 -0.00001 0.00000 -0.00063 -0.00063 2.34519 D86 -0.00886 -0.00001 0.00000 -0.00065 -0.00065 -0.00951 D87 -2.68442 0.00002 0.00000 0.00068 0.00068 -2.68375 D88 -1.20454 -0.00002 0.00000 -0.00089 -0.00089 -1.20543 D89 -0.79833 0.00000 0.00000 -0.00077 -0.00077 -0.79910 D90 3.13017 0.00000 0.00000 -0.00079 -0.00079 3.12938 D91 0.45461 0.00002 0.00000 0.00053 0.00053 0.45514 D92 -0.38569 -0.00002 0.00000 0.00073 0.00073 -0.38497 D93 -0.79380 -0.00001 0.00000 0.00080 0.00080 -0.79300 D94 1.56539 -0.00003 0.00000 0.00061 0.00061 1.56600 D95 -2.04976 -0.00001 0.00000 0.00137 0.00137 -2.04839 D96 -1.94238 0.00001 0.00000 -0.00029 -0.00029 -1.94266 D97 -2.35048 0.00002 0.00000 -0.00022 -0.00022 -2.35070 D98 0.00870 -0.00001 0.00000 -0.00040 -0.00040 0.00830 D99 2.67674 0.00002 0.00000 0.00036 0.00036 2.67710 D100 1.20056 0.00003 0.00000 0.00069 0.00069 1.20125 D101 0.79245 0.00003 0.00000 0.00077 0.00077 0.79321 D102 -3.13155 0.00001 0.00000 0.00058 0.00058 -3.13097 D103 -0.46351 0.00003 0.00000 0.00134 0.00134 -0.46217 D104 0.00429 0.00002 0.00000 0.00060 0.00060 0.00489 D105 0.00048 0.00000 0.00000 0.00079 0.00079 0.00126 D106 -1.85254 0.00004 0.00000 0.00078 0.00078 -1.85176 D107 1.79706 -0.00001 0.00000 -0.00014 -0.00014 1.79692 D108 0.01267 0.00001 0.00000 0.00082 0.00082 0.01349 D109 0.00885 0.00000 0.00000 0.00101 0.00101 0.00986 D110 -1.84416 0.00003 0.00000 0.00100 0.00100 -1.84316 D111 1.80543 -0.00002 0.00000 0.00008 0.00008 1.80551 D112 1.85692 -0.00001 0.00000 0.00044 0.00044 1.85737 D113 1.85311 -0.00003 0.00000 0.00063 0.00063 1.85373 D114 0.00009 0.00001 0.00000 0.00062 0.00062 0.00072 D115 -2.63349 -0.00004 0.00000 -0.00030 -0.00030 -2.63379 D116 -1.78447 -0.00002 0.00000 -0.00084 -0.00084 -1.78531 D117 -1.78828 -0.00003 0.00000 -0.00066 -0.00066 -1.78894 D118 2.64189 0.00000 0.00000 -0.00066 -0.00066 2.64122 D119 0.00830 -0.00004 0.00000 -0.00158 -0.00158 0.00671 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005062 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-1.207410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387566 1.355557 0.134510 2 6 0 1.385639 -1.355280 0.138759 3 6 0 2.320618 -0.700080 -0.661838 4 6 0 2.321422 0.696740 -0.664225 5 1 0 1.228702 2.441161 0.029000 6 1 0 1.225035 -2.441020 0.036896 7 1 0 2.927217 -1.257820 -1.389779 8 1 0 2.928433 1.251381 -1.394131 9 6 0 0.986272 0.763546 1.441359 10 1 0 -0.022683 1.150785 1.750045 11 1 0 1.716742 1.132395 2.214978 12 6 0 0.983350 -0.758493 1.443104 13 1 0 1.710604 -1.128300 2.219330 14 1 0 -0.027784 -1.141063 1.750535 15 8 0 -2.063950 -0.004238 0.280662 16 6 0 -1.410621 -1.142328 -0.234091 17 6 0 -1.412063 1.137213 -0.228346 18 6 0 -0.278385 -0.704640 -1.095023 19 8 0 -1.869934 -2.222494 0.100550 20 6 0 -0.279398 0.705424 -1.092168 21 8 0 -1.872288 2.215066 0.112421 22 1 0 0.081758 -1.345344 -1.903397 23 1 0 0.074654 1.349241 -1.900932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710840 0.000000 3 C 2.393824 1.394427 0.000000 4 C 1.394311 2.394004 1.396822 0.000000 5 H 1.102229 3.801268 3.396606 2.172005 0.000000 6 H 3.801308 1.102271 2.172419 3.396936 4.882189 7 H 3.394660 2.173106 1.099516 2.171111 4.310493 8 H 2.172985 3.394797 2.171150 1.099478 2.515942 9 C 1.489755 2.519065 2.888965 2.494107 2.206337 10 H 2.154226 3.295447 3.838481 3.395538 2.488580 11 H 2.118137 3.257122 3.463914 2.974095 2.594138 12 C 2.518932 1.489734 2.494489 2.889459 3.506804 13 H 3.258891 2.117994 2.976007 3.466808 4.215546 14 H 3.293610 2.154409 3.395438 3.837624 4.168306 15 O 3.712596 3.707440 4.538385 4.540448 4.109120 16 C 3.768972 2.829034 3.781626 4.182742 4.458322 17 C 2.831477 3.764894 4.182878 3.784563 2.956374 18 C 2.920883 2.171296 2.634860 2.984703 3.664806 19 O 4.838895 3.369314 4.523240 5.164714 5.599673 20 C 2.169374 2.921306 2.986755 2.635807 2.558157 21 O 3.371334 4.833441 5.165076 4.527217 3.110340 22 H 3.626715 2.422933 2.640138 3.274409 4.403097 23 H 2.422148 3.632279 3.283203 2.646350 2.499750 6 7 8 9 10 6 H 0.000000 7 H 2.516504 0.000000 8 H 4.310827 2.509206 0.000000 9 C 3.506960 3.983533 3.471308 0.000000 10 H 4.170460 4.935766 4.313357 1.123935 0.000000 11 H 4.213681 4.491398 3.808939 1.126109 1.800583 12 C 2.206066 3.471768 3.984074 1.522043 2.179829 13 H 2.592687 3.810852 4.494785 2.170018 2.901506 14 H 2.489177 4.313611 4.934768 2.179779 2.291854 15 O 4.100579 5.410507 5.413446 3.352695 2.767659 16 C 2.950714 4.490634 5.089492 3.490643 3.334897 17 C 4.452908 5.090625 4.495775 2.946108 2.417559 18 C 2.560571 3.266309 3.768178 3.191890 3.406229 19 O 3.103326 5.115108 6.109517 4.344205 4.184756 20 C 3.665817 3.771641 3.267940 2.832677 2.888326 21 O 5.592696 6.111693 5.123017 3.470497 2.689897 22 H 2.504461 2.892767 3.886630 4.056225 4.425969 23 H 4.409607 3.898097 2.900083 3.513545 3.657662 11 12 13 14 15 11 H 0.000000 12 C 2.170049 0.000000 13 H 2.260708 1.126137 0.000000 14 H 2.903049 1.123951 1.800535 0.000000 15 O 4.396265 3.347567 4.389670 2.756604 0.000000 16 C 4.577413 2.948119 3.970078 2.418880 1.409631 17 C 3.969796 3.482162 4.568886 3.320052 1.409595 18 C 4.279175 2.834954 3.888509 2.889717 2.360364 19 O 5.346993 3.476633 4.301946 2.699159 2.233997 20 C 3.886399 3.188289 4.276526 3.399086 2.360701 21 O 4.298146 4.332140 5.334255 4.165239 2.233909 22 H 5.076749 3.515157 4.438145 3.661277 3.342565 23 H 4.436687 4.055964 5.078494 4.421009 3.341390 16 17 18 19 20 16 C 0.000000 17 C 2.279549 0.000000 18 C 1.488198 2.329974 0.000000 19 O 1.220537 3.406678 2.503258 0.000000 20 C 2.330268 1.488476 1.410067 3.539079 0.000000 21 O 3.406656 1.220531 3.538804 4.437577 2.503468 22 H 2.248331 3.346698 1.092553 2.931603 2.234765 23 H 3.345492 2.247849 2.234402 4.532620 1.092681 21 22 23 21 O 0.000000 22 H 4.534130 0.000000 23 H 2.931523 2.694595 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 1.375402 1.353777 0.127793 2 6 0 1.367182 -1.357023 0.140086 3 6 0 2.304919 -0.706370 -0.660994 4 6 0 2.308966 0.690431 -0.667525 5 1 0 1.219219 2.439428 0.018814 6 1 0 1.204219 -2.442686 0.041196 7 1 0 2.911352 -1.267674 -1.386330 8 1 0 2.918393 1.241494 -1.398128 9 6 0 0.970709 0.766583 1.435767 10 1 0 -0.037823 1.157071 1.741729 11 1 0 1.700831 1.136038 2.209425 12 6 0 0.964254 -0.755433 1.442025 13 1 0 1.689444 -1.124614 2.220478 14 1 0 -0.048240 -1.134747 1.749014 15 8 0 -2.079481 0.002414 0.272602 16 6 0 -1.427994 -1.138710 -0.237753 17 6 0 -1.424160 1.140836 -0.238776 18 6 0 -0.293412 -0.706204 -1.098214 19 8 0 -1.890329 -2.216811 0.099377 20 6 0 -0.291160 0.703861 -1.099546 21 8 0 -1.882412 2.220759 0.098072 22 1 0 0.066498 -1.350139 -1.904120 23 1 0 0.065638 1.344451 -1.909664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202269 0.8802476 0.6750271 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5169458229 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504182169142E-01 A.U. after 12 cycles Convg = 0.6078D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102612 0.000084296 0.000038208 2 6 0.000042245 0.000024787 -0.000070471 3 6 -0.000048917 0.000010204 0.000031126 4 6 0.000049688 -0.000143020 -0.000068040 5 1 0.000027615 0.000029953 0.000068521 6 1 0.000030478 0.000017292 0.000005164 7 1 -0.000016432 -0.000005926 0.000025080 8 1 0.000003138 0.000003838 0.000003445 9 6 -0.000019723 0.000018521 -0.000044127 10 1 -0.000036934 0.000015082 0.000032260 11 1 0.000005095 0.000034373 0.000021597 12 6 0.000023955 -0.000015011 -0.000036386 13 1 -0.000001774 -0.000028231 0.000022786 14 1 -0.000042336 -0.000023799 -0.000013545 15 8 0.000084184 0.000006097 0.000011286 16 6 0.000077580 0.000002786 0.000001220 17 6 0.000102913 0.000001229 0.000016844 18 6 0.000047947 -0.000070203 0.000135070 19 8 0.000001765 0.000018017 -0.000008914 20 6 -0.000183613 0.000023282 -0.000111165 21 8 -0.000015476 -0.000006233 -0.000037712 22 1 -0.000083310 0.000040714 -0.000058525 23 1 0.000054523 -0.000038048 0.000036276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183613 RMS 0.000053180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109887 RMS 0.000018979 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08146 -0.00003 0.00496 0.00938 0.01077 Eigenvalues --- 0.01315 0.01803 0.01929 0.01944 0.02237 Eigenvalues --- 0.02338 0.02427 0.02598 0.02776 0.03038 Eigenvalues --- 0.03118 0.03208 0.03757 0.04149 0.04444 Eigenvalues --- 0.04728 0.05236 0.05880 0.06193 0.06659 Eigenvalues --- 0.06814 0.08048 0.08680 0.08805 0.10837 Eigenvalues --- 0.11117 0.11960 0.12676 0.14118 0.15621 Eigenvalues --- 0.15685 0.16495 0.17291 0.17907 0.18144 Eigenvalues --- 0.24040 0.25149 0.26218 0.26252 0.27635 Eigenvalues --- 0.28464 0.29041 0.29301 0.29454 0.29864 Eigenvalues --- 0.31181 0.31317 0.31774 0.33871 0.33957 Eigenvalues --- 0.34039 0.36394 0.42302 0.45123 0.47416 Eigenvalues --- 0.59785 0.94881 0.96811 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39477 0.38235 0.21087 0.19959 0.18791 R5 D115 D118 D99 D95 1 0.16769 -0.16139 0.15159 0.14385 0.14128 RFO step: Lambda0=7.935395313D-09 Lambda=-4.87561808D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.03583714 RMS(Int)= 0.00165547 Iteration 2 RMS(Cart)= 0.00151131 RMS(Int)= 0.00072442 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00072441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63487 0.00011 0.00000 0.01096 0.01082 2.64569 R2 2.08291 0.00001 0.00000 0.00075 0.00075 2.08366 R3 2.81523 -0.00001 0.00000 -0.00048 -0.00046 2.81477 R4 4.09952 -0.00001 0.00000 0.04012 0.03987 4.13939 R5 4.57720 0.00000 0.00000 0.00114 0.00121 4.57841 R6 2.63509 -0.00009 0.00000 -0.01260 -0.01268 2.62240 R7 2.08299 -0.00002 0.00000 -0.00143 -0.00154 2.08145 R8 2.81519 0.00001 0.00000 0.00153 0.00134 2.81653 R9 4.10315 -0.00001 0.00000 -0.03787 -0.03798 4.06517 R10 4.57868 0.00002 0.00000 0.02881 0.02870 4.60738 R11 2.63961 -0.00005 0.00000 -0.00031 -0.00055 2.63906 R12 2.07778 -0.00002 0.00000 -0.00246 -0.00246 2.07533 R13 2.07771 0.00000 0.00000 0.00047 0.00047 2.07818 R14 4.83422 0.00002 0.00000 0.04807 0.04819 4.88241 R15 4.83878 -0.00001 0.00000 -0.01679 -0.01643 4.82235 R16 2.12393 0.00002 0.00000 0.00053 0.00118 2.12511 R17 2.12804 0.00003 0.00000 0.00426 0.00426 2.13230 R18 2.87624 0.00006 0.00000 0.00855 0.01042 2.88667 R19 4.56852 -0.00002 0.00000 0.13628 0.13628 4.70481 R20 2.12809 0.00002 0.00000 0.00233 0.00233 2.13042 R21 2.12396 0.00001 0.00000 0.00295 0.00346 2.12742 R22 4.57102 -0.00004 0.00000 -0.20127 -0.20142 4.36960 R23 2.66382 -0.00001 0.00000 -0.00158 -0.00293 2.66088 R24 2.66375 -0.00002 0.00000 0.00068 -0.00069 2.66306 R25 2.81229 -0.00008 0.00000 -0.00303 -0.00316 2.80912 R26 2.30648 -0.00002 0.00000 -0.00049 -0.00049 2.30599 R27 2.81281 -0.00009 0.00000 -0.00930 -0.00922 2.80359 R28 2.30647 -0.00001 0.00000 -0.00019 -0.00019 2.30628 R29 2.66464 0.00001 0.00000 0.00306 0.00310 2.66774 R30 2.06463 -0.00001 0.00000 0.00110 0.00150 2.06612 R31 2.06487 -0.00002 0.00000 -0.00253 -0.00228 2.06259 A1 2.10258 0.00003 0.00000 0.00962 0.00927 2.11185 A2 2.08882 -0.00002 0.00000 -0.01036 -0.01019 2.07863 A3 1.61994 -0.00002 0.00000 -0.01016 -0.00988 1.61006 A4 1.45092 -0.00001 0.00000 -0.00150 -0.00119 1.44973 A5 2.02255 -0.00001 0.00000 0.00009 0.00039 2.02293 A6 1.41416 0.00002 0.00000 0.00341 0.00349 1.41764 A7 1.74158 0.00001 0.00000 0.00584 0.00503 1.74661 A8 2.20201 0.00000 0.00000 0.00452 0.00367 2.20568 A9 2.10303 -0.00002 0.00000 -0.01254 -0.01296 2.09007 A10 2.08924 0.00001 0.00000 0.01162 0.01194 2.10118 A11 1.61764 0.00000 0.00000 0.00914 0.00937 1.62700 A12 1.44546 0.00000 0.00000 0.00413 0.00464 1.45010 A13 2.02212 0.00000 0.00000 -0.00219 -0.00197 2.02015 A14 1.41794 0.00001 0.00000 0.01227 0.01244 1.43039 A15 1.74215 -0.00001 0.00000 -0.01210 -0.01293 1.72922 A16 2.20309 -0.00001 0.00000 -0.01477 -0.01581 2.18728 A17 2.06149 0.00002 0.00000 0.00329 0.00311 2.06460 A18 2.10794 -0.00003 0.00000 -0.00671 -0.00665 2.10129 A19 2.10112 0.00001 0.00000 0.00154 0.00161 2.10273 A20 2.06138 0.00000 0.00000 0.00004 -0.00020 2.06117 A21 2.10797 0.00000 0.00000 0.00110 0.00118 2.10915 A22 2.10123 0.00000 0.00000 -0.00289 -0.00277 2.09847 A23 1.92391 0.00001 0.00000 -0.00065 -0.00266 1.92125 A24 1.87313 0.00000 0.00000 -0.00765 -0.00641 1.86672 A25 1.98112 -0.00002 0.00000 -0.00208 -0.00342 1.97770 A26 1.85540 -0.00001 0.00000 0.00449 0.00406 1.85946 A27 1.92037 0.00002 0.00000 0.00832 0.01147 1.93185 A28 1.90498 0.00001 0.00000 -0.00245 -0.00315 1.90183 A29 1.86421 -0.00003 0.00000 -0.06141 -0.06195 1.80226 A30 1.98131 0.00000 0.00000 0.00107 -0.00073 1.98058 A31 1.87294 0.00000 0.00000 0.00760 0.00903 1.88196 A32 1.92417 0.00000 0.00000 0.00109 -0.00087 1.92331 A33 1.90491 0.00001 0.00000 0.00733 0.00684 1.91175 A34 1.92029 -0.00001 0.00000 -0.00693 -0.00348 1.91681 A35 1.85528 -0.00001 0.00000 -0.01046 -0.01117 1.84411 A36 1.86508 -0.00002 0.00000 0.06092 0.06033 1.92542 A37 1.88345 0.00002 0.00000 0.00382 0.00372 1.88717 A38 1.53572 -0.00001 0.00000 -0.06952 -0.07009 1.46563 A39 1.61036 0.00003 0.00000 0.00707 0.00578 1.61614 A40 1.56144 -0.00002 0.00000 0.05119 0.05236 1.61380 A41 1.90331 -0.00002 0.00000 -0.00271 -0.00234 1.90097 A42 2.02637 0.00001 0.00000 0.00338 0.00332 2.02969 A43 2.35350 0.00001 0.00000 -0.00068 -0.00101 2.35249 A44 1.54561 -0.00002 0.00000 0.03253 0.03225 1.57786 A45 1.61003 0.00004 0.00000 0.01303 0.01180 1.62183 A46 1.55406 -0.00001 0.00000 -0.02473 -0.02365 1.53042 A47 1.90347 -0.00002 0.00000 -0.00364 -0.00339 1.90008 A48 2.02630 0.00002 0.00000 0.00190 0.00138 2.02768 A49 2.35342 0.00001 0.00000 0.00171 0.00188 2.35529 A50 1.73778 -0.00001 0.00000 -0.00942 -0.00951 1.72828 A51 1.87450 0.00001 0.00000 -0.00245 -0.00278 1.87172 A52 1.56233 0.00000 0.00000 -0.01103 -0.01077 1.55156 A53 2.31535 0.00000 0.00000 -0.00188 -0.00235 2.31301 A54 1.30349 0.00002 0.00000 0.03193 0.03190 1.33539 A55 1.86752 0.00000 0.00000 -0.00150 -0.00210 1.86542 A56 2.10174 0.00001 0.00000 -0.00831 -0.00820 2.09354 A57 2.19958 -0.00002 0.00000 -0.00326 -0.00300 2.19658 A58 1.74125 -0.00002 0.00000 -0.00511 -0.00530 1.73596 A59 1.87578 0.00000 0.00000 0.00311 0.00283 1.87861 A60 1.56822 -0.00002 0.00000 0.00236 0.00241 1.57064 A61 2.31716 0.00000 0.00000 -0.00176 -0.00210 2.31506 A62 1.30113 0.00001 0.00000 -0.01725 -0.01723 1.28390 A63 1.86691 0.00002 0.00000 0.00364 0.00329 1.87021 A64 2.10040 0.00001 0.00000 0.00811 0.00822 2.10862 A65 2.19873 -0.00002 0.00000 -0.00065 -0.00050 2.19823 D1 -2.94833 -0.00001 0.00000 -0.00206 -0.00231 -2.95063 D2 0.02397 -0.00001 0.00000 -0.01401 -0.01413 0.00983 D3 0.60034 0.00000 0.00000 -0.00023 -0.00082 0.59952 D4 -2.71055 0.00000 0.00000 -0.01218 -0.01265 -2.72320 D5 -1.19626 0.00000 0.00000 0.00091 0.00092 -1.19534 D6 1.77604 0.00000 0.00000 -0.01104 -0.01091 1.76513 D7 -1.63348 0.00001 0.00000 -0.00163 -0.00150 -1.63498 D8 1.33881 0.00001 0.00000 -0.01358 -0.01333 1.32548 D9 -2.73936 0.00001 0.00000 -0.06921 -0.07005 -2.80941 D10 1.53030 0.00002 0.00000 -0.06995 -0.06994 1.46036 D11 -0.57611 0.00002 0.00000 -0.06030 -0.05953 -0.63564 D12 0.79127 0.00001 0.00000 -0.06977 -0.07082 0.72045 D13 -1.22226 0.00002 0.00000 -0.07050 -0.07072 -1.29297 D14 2.95452 0.00002 0.00000 -0.06085 -0.06030 2.89422 D15 -1.01225 -0.00001 0.00000 -0.08042 -0.08135 -1.09361 D16 -3.02578 0.00000 0.00000 -0.08116 -0.08125 -3.10703 D17 1.15100 0.00000 0.00000 -0.07151 -0.07084 1.08016 D18 -0.91989 -0.00001 0.00000 -0.07721 -0.07812 -0.99801 D19 -2.93342 0.00000 0.00000 -0.07794 -0.07802 -3.01143 D20 1.24336 -0.00001 0.00000 -0.06830 -0.06760 1.17576 D21 2.97594 -0.00002 0.00000 -0.02179 -0.02217 2.95377 D22 1.03192 -0.00003 0.00000 -0.02465 -0.02448 1.00744 D23 0.86814 0.00000 0.00000 -0.00974 -0.01022 0.85792 D24 -1.07588 -0.00001 0.00000 -0.01261 -0.01253 -1.08841 D25 2.94791 0.00001 0.00000 0.01549 0.01574 2.96366 D26 -0.02417 0.00000 0.00000 0.02784 0.02791 0.00374 D27 -0.59962 0.00000 0.00000 0.00627 0.00696 -0.59266 D28 2.71149 0.00000 0.00000 0.01862 0.01912 2.73061 D29 1.19635 0.00000 0.00000 -0.00031 -0.00032 1.19603 D30 -1.77573 -0.00001 0.00000 0.01204 0.01184 -1.76389 D31 1.63217 -0.00001 0.00000 -0.00537 -0.00548 1.62669 D32 -1.33991 -0.00001 0.00000 0.00698 0.00668 -1.33322 D33 0.57220 0.00001 0.00000 -0.06784 -0.06847 0.50373 D34 -1.53410 0.00000 0.00000 -0.08295 -0.08293 -1.61704 D35 2.73567 0.00001 0.00000 -0.07533 -0.07424 2.66143 D36 -2.95716 0.00000 0.00000 -0.07918 -0.07957 -3.03674 D37 1.21972 -0.00002 0.00000 -0.09429 -0.09404 1.12568 D38 -0.79369 -0.00001 0.00000 -0.08668 -0.08535 -0.87904 D39 -1.15264 0.00000 0.00000 -0.07438 -0.07475 -1.22739 D40 3.02424 -0.00001 0.00000 -0.08949 -0.08922 2.93503 D41 1.01083 0.00000 0.00000 -0.08188 -0.08052 0.93031 D42 -1.24050 0.00001 0.00000 -0.07291 -0.07355 -1.31405 D43 2.93638 0.00000 0.00000 -0.08802 -0.08802 2.84836 D44 0.92297 0.00000 0.00000 -0.08040 -0.07932 0.84365 D45 -2.98324 -0.00001 0.00000 -0.01508 -0.01451 -2.99775 D46 -1.04036 -0.00001 0.00000 -0.02125 -0.02140 -1.06176 D47 -0.87545 0.00001 0.00000 -0.00296 -0.00222 -0.87767 D48 1.06743 0.00001 0.00000 -0.00913 -0.00911 1.05832 D49 0.00043 0.00000 0.00000 0.02607 0.02605 0.02648 D50 -2.97254 0.00000 0.00000 0.03757 0.03740 -2.93514 D51 2.97320 0.00000 0.00000 0.01293 0.01304 2.98624 D52 0.00023 0.00000 0.00000 0.02443 0.02439 0.02462 D53 0.74402 -0.00001 0.00000 0.07636 0.07452 0.81854 D54 2.76869 -0.00001 0.00000 0.06950 0.06786 2.83655 D55 -1.45396 0.00000 0.00000 0.07352 0.07257 -1.38140 D56 0.00254 0.00000 0.00000 0.09098 0.09085 0.09339 D57 2.09072 0.00000 0.00000 0.10643 0.10670 2.19741 D58 -2.16305 0.00000 0.00000 0.09411 0.09519 -2.06785 D59 2.16771 0.00000 0.00000 0.09502 0.09369 2.26141 D60 -2.02729 0.00001 0.00000 0.11047 0.10954 -1.91776 D61 0.00213 0.00000 0.00000 0.09815 0.09803 0.10016 D62 -2.08581 0.00000 0.00000 0.10373 0.10331 -1.98250 D63 0.00236 0.00001 0.00000 0.11918 0.11916 0.12152 D64 2.03179 0.00000 0.00000 0.10687 0.10765 2.13944 D65 1.82712 -0.00001 0.00000 -0.07927 -0.07762 1.74950 D66 -0.07568 0.00001 0.00000 -0.07653 -0.07573 -0.15141 D67 -2.42907 0.00000 0.00000 -0.07749 -0.07683 -2.50591 D68 -0.73747 0.00000 0.00000 0.07440 0.07625 -0.66122 D69 1.46087 0.00000 0.00000 0.07156 0.07221 1.53308 D70 -2.76198 0.00001 0.00000 0.07067 0.07221 -2.68977 D71 -1.83764 0.00002 0.00000 -0.07247 -0.07438 -1.91202 D72 0.06468 0.00000 0.00000 -0.07742 -0.07853 -0.01385 D73 2.41848 0.00001 0.00000 -0.07553 -0.07514 2.34334 D74 1.61525 0.00003 0.00000 0.01068 0.00947 1.62471 D75 0.01470 0.00000 0.00000 0.02707 0.02722 0.04191 D76 -3.12476 0.00001 0.00000 0.03342 0.03315 -3.09161 D77 -1.61786 -0.00004 0.00000 -0.04274 -0.04132 -1.65918 D78 -0.01425 0.00000 0.00000 -0.01768 -0.01778 -0.03203 D79 3.12551 -0.00001 0.00000 -0.03108 -0.03078 3.09473 D80 0.39153 0.00000 0.00000 0.03796 0.03838 0.42992 D81 0.79786 0.00000 0.00000 0.03766 0.03814 0.83600 D82 -1.55684 -0.00001 0.00000 0.04480 0.04574 -1.51110 D83 2.05211 0.00002 0.00000 0.07006 0.07056 2.12267 D84 1.93886 0.00000 0.00000 -0.03327 -0.03383 1.90503 D85 2.34519 0.00000 0.00000 -0.03357 -0.03407 2.31112 D86 -0.00951 -0.00001 0.00000 -0.02643 -0.02647 -0.03598 D87 -2.68375 0.00002 0.00000 -0.00117 -0.00165 -2.68540 D88 -1.20543 -0.00001 0.00000 -0.04132 -0.04132 -1.24675 D89 -0.79910 -0.00001 0.00000 -0.04162 -0.04156 -0.84066 D90 3.12938 -0.00001 0.00000 -0.03447 -0.03396 3.09542 D91 0.45514 0.00001 0.00000 -0.00921 -0.00914 0.44600 D92 -0.38497 0.00000 0.00000 0.03739 0.03711 -0.34785 D93 -0.79300 0.00000 0.00000 0.03967 0.03932 -0.75368 D94 1.56600 -0.00001 0.00000 0.03987 0.03909 1.60509 D95 -2.04839 0.00000 0.00000 0.06006 0.05978 -1.98861 D96 -1.94266 0.00000 0.00000 -0.00142 -0.00092 -1.94358 D97 -2.35070 0.00001 0.00000 0.00086 0.00129 -2.34941 D98 0.00830 0.00000 0.00000 0.00106 0.00106 0.00936 D99 2.67710 0.00001 0.00000 0.02125 0.02175 2.69885 D100 1.20125 0.00002 0.00000 0.01556 0.01557 1.21682 D101 0.79321 0.00002 0.00000 0.01783 0.01778 0.81099 D102 -3.13097 0.00001 0.00000 0.01803 0.01755 -3.11343 D103 -0.46217 0.00002 0.00000 0.03822 0.03823 -0.42394 D104 0.00489 -0.00001 0.00000 0.02426 0.02430 0.02920 D105 0.00126 -0.00001 0.00000 0.03352 0.03353 0.03479 D106 -1.85176 0.00001 0.00000 0.02722 0.02772 -1.82403 D107 1.79692 -0.00001 0.00000 0.00240 0.00254 1.79945 D108 0.01349 -0.00001 0.00000 0.03097 0.03096 0.04445 D109 0.00986 -0.00001 0.00000 0.04023 0.04019 0.05005 D110 -1.84316 0.00000 0.00000 0.03393 0.03439 -1.80878 D111 1.80551 -0.00002 0.00000 0.00911 0.00920 1.81471 D112 1.85737 -0.00001 0.00000 0.01204 0.01164 1.86901 D113 1.85373 -0.00001 0.00000 0.02130 0.02087 1.87460 D114 0.00072 0.00000 0.00000 0.01500 0.01506 0.01578 D115 -2.63379 -0.00002 0.00000 -0.00982 -0.01013 -2.64392 D116 -1.78531 -0.00003 0.00000 -0.01675 -0.01685 -1.80216 D117 -1.78894 -0.00002 0.00000 -0.00749 -0.00762 -1.79656 D118 2.64122 -0.00001 0.00000 -0.01379 -0.01342 2.62780 D119 0.00671 -0.00003 0.00000 -0.03861 -0.03861 -0.03190 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.222553 0.001800 NO RMS Displacement 0.035885 0.001200 NO Predicted change in Energy=-4.348061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397075 1.374944 0.134704 2 6 0 1.377792 -1.338853 0.139028 3 6 0 2.319309 -0.694802 -0.651225 4 6 0 2.323493 0.701591 -0.670562 5 1 0 1.233955 2.460104 0.026993 6 1 0 1.239248 -2.427634 0.046463 7 1 0 2.923959 -1.263640 -1.370183 8 1 0 2.915676 1.243195 -1.422482 9 6 0 1.018843 0.787436 1.450157 10 1 0 0.048932 1.231106 1.806609 11 1 0 1.808534 1.104185 2.191278 12 6 0 0.939574 -0.737940 1.430653 13 1 0 1.592834 -1.159842 2.246869 14 1 0 -0.107624 -1.069039 1.677914 15 8 0 -2.035327 -0.047239 0.304707 16 6 0 -1.391227 -1.173443 -0.242546 17 6 0 -1.409946 1.107284 -0.207054 18 6 0 -0.266566 -0.716008 -1.100245 19 8 0 -1.852832 -2.261230 0.061958 20 6 0 -0.289027 0.695464 -1.087395 21 8 0 -1.889417 2.176025 0.135513 22 1 0 0.080795 -1.343482 -1.925485 23 1 0 0.062855 1.349227 -1.887450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713869 0.000000 3 C 2.398343 1.387717 0.000000 4 C 1.400039 2.390229 1.396533 0.000000 5 H 1.102625 3.803330 3.404615 2.183127 0.000000 6 H 3.806875 1.101457 2.157779 3.388475 4.887780 7 H 3.399733 2.161945 1.098216 2.170751 4.321398 8 H 2.179068 3.386794 2.169406 1.099728 2.531804 9 C 1.489511 2.523689 2.881675 2.491371 2.206692 10 H 2.152544 3.339369 3.860659 3.404466 2.466121 11 H 2.114736 3.219581 3.402510 2.935540 2.617783 12 C 2.520530 1.490445 2.497948 2.898721 3.504912 13 H 3.305255 2.126331 3.023737 3.536976 4.261533 14 H 3.258630 2.155790 3.384516 3.815861 4.120707 15 O 3.719259 3.653094 4.505109 4.528930 4.129420 16 C 3.796211 2.800075 3.763535 4.183072 4.490757 17 C 2.840389 3.724895 4.165591 3.783913 2.979113 18 C 2.943617 2.151196 2.624656 2.983726 3.689162 19 O 4.877391 3.360603 4.513213 5.172677 5.640964 20 C 2.190470 2.901869 2.987725 2.645572 2.583658 21 O 3.382715 4.798857 5.154995 4.535672 3.138142 22 H 3.656065 2.438121 2.656214 3.284334 4.428230 23 H 2.422789 3.614062 3.286014 2.647779 2.504119 6 7 8 9 10 6 H 0.000000 7 H 2.489984 0.000000 8 H 4.294555 2.507395 0.000000 9 C 3.515055 3.973751 3.472427 0.000000 10 H 4.230998 4.957978 4.318032 1.124558 0.000000 11 H 4.171099 4.419816 3.782110 1.128363 1.805624 12 C 2.204734 3.472581 3.996280 1.527558 2.193566 13 H 2.564002 3.855610 4.581336 2.180850 2.879948 14 H 2.514254 4.303400 4.909096 2.183415 2.309057 15 O 4.056576 5.373956 5.400078 3.367001 2.869497 16 C 2.928466 4.461000 5.077579 3.538181 3.472024 17 C 4.424720 5.075124 4.495192 2.957646 2.489678 18 C 2.551877 3.248417 3.750864 3.227564 3.512918 19 O 3.096593 5.085661 6.101085 4.412253 4.342456 20 C 3.657185 3.773770 3.268397 2.856248 2.962496 21 O 5.566879 6.104670 5.136773 3.480581 2.728118 22 H 2.531003 2.897985 3.870461 4.100696 4.534098 23 H 4.403249 3.909035 2.892408 3.516979 3.695973 11 12 13 14 15 11 H 0.000000 12 C 2.174182 0.000000 13 H 2.274958 1.127369 0.000000 14 H 2.942466 1.125784 1.795414 0.000000 15 O 4.433982 3.254974 4.263031 2.577947 0.000000 16 C 4.620558 2.902049 3.886128 2.312294 1.408079 17 C 4.013804 3.406931 4.492025 3.159989 1.409228 18 C 4.295727 2.803694 3.854547 2.805006 2.355772 19 O 5.409771 3.462841 4.226051 2.660523 2.234722 20 C 3.913632 3.147169 4.254513 3.285318 2.353534 21 O 4.364614 4.262836 5.264210 4.010515 2.234462 22 H 5.091551 3.516794 4.441681 3.618743 3.336461 23 H 4.443362 4.016803 5.072363 4.311484 3.340366 16 17 18 19 20 16 C 0.000000 17 C 2.281080 0.000000 18 C 1.486525 2.330129 0.000000 19 O 1.220279 3.408137 2.500933 0.000000 20 C 2.328396 1.483595 1.411710 3.536741 0.000000 21 O 3.407354 1.220431 3.539011 4.438015 2.499762 22 H 2.242330 3.343885 1.093345 2.920805 2.235278 23 H 3.344238 2.247535 2.234593 4.528294 1.091474 21 22 23 21 O 0.000000 22 H 4.529501 0.000000 23 H 2.930416 2.693038 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 1.433951 1.330209 0.097732 2 6 0 1.304014 -1.379487 0.173538 3 6 0 2.273459 -0.795452 -0.629480 4 6 0 2.334637 0.598610 -0.685616 5 1 0 1.315550 2.417868 -0.039239 6 1 0 1.121478 -2.463803 0.109139 7 1 0 2.856639 -1.407282 -1.330652 8 1 0 2.950743 1.095546 -1.449075 9 6 0 1.027997 0.793664 1.426628 10 1 0 0.075881 1.285720 1.767197 11 1 0 1.827642 1.097570 2.162434 12 6 0 0.886657 -0.727204 1.447024 13 1 0 1.519634 -1.153538 2.276807 14 1 0 -0.173933 -1.008757 1.698549 15 8 0 -2.054098 0.053839 0.290827 16 6 0 -1.454759 -1.111751 -0.223840 17 6 0 -1.380575 1.167989 -0.248583 18 6 0 -0.309725 -0.723350 -1.088593 19 8 0 -1.961279 -2.171401 0.107311 20 6 0 -0.274654 0.687711 -1.113063 21 8 0 -1.817130 2.264058 0.063674 22 1 0 0.014321 -1.386099 -1.895540 23 1 0 0.106075 1.305172 -1.928601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198204 0.8842911 0.6771060 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8462056043 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497162116246E-01 A.U. after 14 cycles Convg = 0.9162D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004447722 -0.004626143 -0.003796309 2 6 -0.004218377 -0.003733032 0.005608701 3 6 0.003774580 0.004497403 -0.003778958 4 6 -0.004814723 0.004797444 0.002461075 5 1 0.000353918 -0.001001303 -0.000743610 6 1 -0.001201468 -0.001219383 0.000330480 7 1 0.001288436 -0.000135256 -0.000852557 8 1 0.000171587 0.000256682 0.000836122 9 6 0.001038520 -0.002773096 -0.000061090 10 1 0.000218774 -0.001727249 -0.000429777 11 1 -0.001302185 -0.000359013 -0.000406676 12 6 -0.000521849 0.003090708 0.001963840 13 1 0.000222410 0.001366555 -0.001265692 14 1 0.001406708 0.000341496 0.000910366 15 8 -0.003391118 0.000109291 0.001711335 16 6 -0.001231312 -0.000384674 -0.000535906 17 6 -0.000807695 0.000338922 -0.000104936 18 6 0.000095737 0.001856303 -0.002692672 19 8 -0.000378126 -0.000499431 0.000569566 20 6 0.003890238 -0.001106852 -0.000592390 21 8 0.000086668 0.000216918 0.000892704 22 1 0.000998200 0.000323693 0.000452635 23 1 -0.000126645 0.000370017 -0.000476251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005608701 RMS 0.002118429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007283710 RMS 0.000942046 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 14 15 16 17 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08169 0.00137 0.00497 0.00924 0.01081 Eigenvalues --- 0.01327 0.01801 0.01907 0.01941 0.02215 Eigenvalues --- 0.02341 0.02423 0.02594 0.02774 0.03047 Eigenvalues --- 0.03110 0.03242 0.03759 0.04155 0.04455 Eigenvalues --- 0.04737 0.05240 0.05877 0.06203 0.06622 Eigenvalues --- 0.06813 0.08061 0.08561 0.08921 0.10851 Eigenvalues --- 0.11092 0.11962 0.12658 0.14143 0.15568 Eigenvalues --- 0.15656 0.16468 0.17310 0.17900 0.18155 Eigenvalues --- 0.24026 0.25097 0.26209 0.26271 0.27600 Eigenvalues --- 0.28454 0.28982 0.29189 0.29508 0.29863 Eigenvalues --- 0.31181 0.31320 0.31752 0.33873 0.33957 Eigenvalues --- 0.34039 0.36675 0.42276 0.45108 0.47467 Eigenvalues --- 0.59860 0.94881 0.96815 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 -0.39116 -0.38552 -0.20835 -0.20398 -0.18852 R5 D115 D118 D99 D95 1 -0.16719 0.16051 -0.15276 -0.14366 -0.13967 RFO step: Lambda0=1.166314373D-06 Lambda=-1.16683740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02103796 RMS(Int)= 0.00055457 Iteration 2 RMS(Cart)= 0.00049478 RMS(Int)= 0.00025139 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00025139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64569 -0.00688 0.00000 -0.01394 -0.01400 2.63169 R2 2.08366 -0.00070 0.00000 -0.00141 -0.00143 2.08223 R3 2.81477 0.00084 0.00000 0.00056 0.00057 2.81534 R4 4.13939 0.00007 0.00000 -0.03691 -0.03699 4.10240 R5 4.57841 -0.00014 0.00000 -0.00908 -0.00907 4.56934 R6 2.62240 0.00728 0.00000 0.01584 0.01581 2.63821 R7 2.08145 0.00110 0.00000 0.00209 0.00206 2.08351 R8 2.81653 -0.00030 0.00000 -0.00181 -0.00190 2.81463 R9 4.06517 0.00012 0.00000 0.03747 0.03742 4.10260 R10 4.60738 0.00014 0.00000 -0.00550 -0.00556 4.60182 R11 2.63906 -0.00030 0.00000 0.00012 0.00002 2.63909 R12 2.07533 0.00134 0.00000 0.00299 0.00299 2.07832 R13 2.07818 -0.00035 0.00000 -0.00089 -0.00089 2.07729 R14 4.88241 -0.00049 0.00000 -0.04238 -0.04235 4.84006 R15 4.82235 0.00035 0.00000 0.01742 0.01757 4.83992 R16 2.12511 -0.00052 0.00000 -0.00188 -0.00169 2.12342 R17 2.13230 -0.00128 0.00000 -0.00419 -0.00419 2.12811 R18 2.88667 -0.00401 0.00000 -0.01233 -0.01165 2.87501 R19 4.70481 -0.00040 0.00000 -0.07297 -0.07285 4.63196 R20 2.13042 -0.00130 0.00000 -0.00283 -0.00283 2.12759 R21 2.12742 -0.00029 0.00000 -0.00268 -0.00250 2.12492 R22 4.36960 0.00136 0.00000 0.12900 0.12886 4.49846 R23 2.66088 0.00087 0.00000 0.00357 0.00313 2.66402 R24 2.66306 0.00101 0.00000 0.00132 0.00082 2.66387 R25 2.80912 0.00268 0.00000 0.00361 0.00360 2.81273 R26 2.30599 0.00073 0.00000 0.00069 0.00069 2.30668 R27 2.80359 0.00270 0.00000 0.00910 0.00912 2.81271 R28 2.30628 0.00041 0.00000 0.00029 0.00029 2.30657 R29 2.66774 -0.00108 0.00000 -0.00329 -0.00329 2.66445 R30 2.06612 -0.00038 0.00000 -0.00180 -0.00164 2.06448 R31 2.06259 0.00064 0.00000 0.00198 0.00206 2.06465 A1 2.11185 -0.00151 0.00000 -0.00783 -0.00797 2.10389 A2 2.07863 0.00130 0.00000 0.00569 0.00572 2.08436 A3 1.61006 0.00080 0.00000 0.00864 0.00872 1.61878 A4 1.44973 -0.00004 0.00000 0.00184 0.00191 1.45164 A5 2.02293 0.00009 0.00000 -0.00062 -0.00050 2.02243 A6 1.41764 -0.00010 0.00000 -0.00329 -0.00327 1.41438 A7 1.74661 -0.00044 0.00000 0.00272 0.00246 1.74907 A8 2.20568 -0.00025 0.00000 0.00475 0.00446 2.21014 A9 2.09007 0.00119 0.00000 0.01195 0.01174 2.10181 A10 2.10118 -0.00103 0.00000 -0.00810 -0.00795 2.09323 A11 1.62700 -0.00061 0.00000 -0.01009 -0.01000 1.61700 A12 1.45010 -0.00014 0.00000 -0.00651 -0.00632 1.44378 A13 2.02015 -0.00002 0.00000 0.00124 0.00128 2.02143 A14 1.43039 -0.00006 0.00000 -0.00902 -0.00891 1.42148 A15 1.72922 0.00049 0.00000 0.00775 0.00743 1.73665 A16 2.18728 0.00040 0.00000 0.00836 0.00796 2.19523 A17 2.06460 -0.00147 0.00000 -0.00183 -0.00187 2.06273 A18 2.10129 0.00145 0.00000 0.00581 0.00580 2.10709 A19 2.10273 0.00005 0.00000 -0.00198 -0.00200 2.10073 A20 2.06117 0.00060 0.00000 -0.00113 -0.00119 2.05998 A21 2.10915 -0.00067 0.00000 -0.00092 -0.00093 2.10822 A22 2.09847 0.00015 0.00000 0.00406 0.00406 2.10253 A23 1.92125 0.00017 0.00000 0.00402 0.00328 1.92453 A24 1.86672 -0.00028 0.00000 0.00295 0.00330 1.87002 A25 1.97770 0.00099 0.00000 0.00449 0.00421 1.98191 A26 1.85946 -0.00002 0.00000 -0.00281 -0.00289 1.85657 A27 1.93185 -0.00075 0.00000 -0.01021 -0.00919 1.92265 A28 1.90183 -0.00016 0.00000 0.00157 0.00125 1.90307 A29 1.80226 0.00081 0.00000 0.03158 0.03127 1.83353 A30 1.98058 -0.00034 0.00000 0.00015 -0.00041 1.98017 A31 1.88196 0.00026 0.00000 -0.00609 -0.00560 1.87636 A32 1.92331 -0.00015 0.00000 0.00321 0.00247 1.92578 A33 1.91175 -0.00031 0.00000 -0.00554 -0.00577 1.90598 A34 1.91681 0.00041 0.00000 0.00135 0.00258 1.91939 A35 1.84411 0.00015 0.00000 0.00722 0.00698 1.85109 A36 1.92542 0.00039 0.00000 -0.03613 -0.03627 1.88914 A37 1.88717 -0.00141 0.00000 -0.00402 -0.00407 1.88310 A38 1.46563 -0.00005 0.00000 0.03876 0.03854 1.50417 A39 1.61614 -0.00061 0.00000 -0.00160 -0.00208 1.61405 A40 1.61380 0.00039 0.00000 -0.03247 -0.03203 1.58177 A41 1.90097 0.00065 0.00000 0.00225 0.00238 1.90335 A42 2.02969 -0.00073 0.00000 -0.00335 -0.00340 2.02629 A43 2.35249 0.00008 0.00000 0.00116 0.00106 2.35355 A44 1.57786 -0.00002 0.00000 -0.01751 -0.01760 1.56026 A45 1.62183 -0.00076 0.00000 -0.00521 -0.00557 1.61626 A46 1.53042 0.00042 0.00000 0.01001 0.01034 1.54076 A47 1.90008 0.00121 0.00000 0.00348 0.00357 1.90365 A48 2.02768 -0.00106 0.00000 -0.00183 -0.00200 2.02568 A49 2.35529 -0.00014 0.00000 -0.00149 -0.00146 2.35383 A50 1.72828 -0.00025 0.00000 0.00350 0.00351 1.73179 A51 1.87172 -0.00032 0.00000 -0.00144 -0.00157 1.87015 A52 1.55156 -0.00039 0.00000 0.00395 0.00409 1.55565 A53 2.31301 -0.00009 0.00000 -0.00192 -0.00211 2.31090 A54 1.33539 0.00004 0.00000 -0.01862 -0.01861 1.31678 A55 1.86542 0.00027 0.00000 0.00217 0.00192 1.86734 A56 2.09354 0.00002 0.00000 0.00684 0.00684 2.10038 A57 2.19658 -0.00007 0.00000 0.00238 0.00242 2.19900 A58 1.73596 0.00032 0.00000 0.00140 0.00132 1.73728 A59 1.87861 0.00002 0.00000 0.00116 0.00108 1.87969 A60 1.57064 0.00037 0.00000 -0.00325 -0.00327 1.56736 A61 2.31506 -0.00008 0.00000 0.00525 0.00516 2.32023 A62 1.28390 -0.00009 0.00000 0.01130 0.01130 1.29520 A63 1.87021 -0.00071 0.00000 -0.00310 -0.00320 1.86701 A64 2.10862 0.00039 0.00000 -0.00405 -0.00403 2.10459 A65 2.19823 0.00034 0.00000 -0.00064 -0.00065 2.19758 D1 -2.95063 -0.00045 0.00000 -0.00232 -0.00235 -2.95298 D2 0.00983 0.00007 0.00000 0.01061 0.01059 0.02042 D3 0.59952 -0.00013 0.00000 0.00546 0.00531 0.60483 D4 -2.72320 0.00038 0.00000 0.01839 0.01824 -2.70496 D5 -1.19534 -0.00031 0.00000 -0.00365 -0.00365 -1.19899 D6 1.76513 0.00021 0.00000 0.00928 0.00928 1.77441 D7 -1.63498 -0.00018 0.00000 -0.00286 -0.00279 -1.63777 D8 1.32548 0.00034 0.00000 0.01007 0.01014 1.33563 D9 -2.80941 -0.00078 0.00000 0.03199 0.03172 -2.77769 D10 1.46036 -0.00070 0.00000 0.03164 0.03163 1.49199 D11 -0.63564 -0.00090 0.00000 0.02499 0.02527 -0.61037 D12 0.72045 -0.00009 0.00000 0.04115 0.04083 0.76128 D13 -1.29297 -0.00001 0.00000 0.04079 0.04075 -1.25223 D14 2.89422 -0.00021 0.00000 0.03414 0.03438 2.92860 D15 -1.09361 0.00023 0.00000 0.04523 0.04497 -1.04864 D16 -3.10703 0.00032 0.00000 0.04487 0.04489 -3.06215 D17 1.08016 0.00011 0.00000 0.03822 0.03852 1.11868 D18 -0.99801 0.00013 0.00000 0.04335 0.04308 -0.95493 D19 -3.01143 0.00021 0.00000 0.04299 0.04300 -2.96844 D20 1.17576 0.00001 0.00000 0.03634 0.03663 1.21238 D21 2.95377 0.00129 0.00000 0.01458 0.01452 2.96829 D22 1.00744 0.00193 0.00000 0.01705 0.01715 1.02460 D23 0.85792 -0.00015 0.00000 0.00637 0.00623 0.86415 D24 -1.08841 0.00049 0.00000 0.00884 0.00886 -1.07955 D25 2.96366 -0.00019 0.00000 -0.01672 -0.01671 2.94695 D26 0.00374 -0.00035 0.00000 -0.02878 -0.02882 -0.02508 D27 -0.59266 0.00019 0.00000 -0.00237 -0.00217 -0.59483 D28 2.73061 0.00004 0.00000 -0.01443 -0.01428 2.71633 D29 1.19603 0.00020 0.00000 -0.00097 -0.00098 1.19505 D30 -1.76389 0.00005 0.00000 -0.01303 -0.01309 -1.77698 D31 1.62669 0.00028 0.00000 0.00107 0.00103 1.62772 D32 -1.33322 0.00013 0.00000 -0.01099 -0.01109 -1.34431 D33 0.50373 -0.00059 0.00000 0.03439 0.03415 0.53788 D34 -1.61704 -0.00016 0.00000 0.04561 0.04562 -1.57142 D35 2.66143 -0.00040 0.00000 0.03873 0.03915 2.70058 D36 -3.03674 0.00008 0.00000 0.05075 0.05057 -2.98616 D37 1.12568 0.00051 0.00000 0.06197 0.06204 1.18772 D38 -0.87904 0.00026 0.00000 0.05509 0.05557 -0.82347 D39 -1.22739 0.00009 0.00000 0.04364 0.04348 -1.18391 D40 2.93503 0.00053 0.00000 0.05486 0.05495 2.98997 D41 0.93031 0.00028 0.00000 0.04798 0.04848 0.97878 D42 -1.31405 0.00021 0.00000 0.04442 0.04416 -1.26989 D43 2.84836 0.00064 0.00000 0.05565 0.05563 2.90399 D44 0.84365 0.00039 0.00000 0.04876 0.04916 0.89280 D45 -2.99775 0.00090 0.00000 0.00998 0.01021 -2.98754 D46 -1.06176 0.00100 0.00000 0.01329 0.01322 -1.04853 D47 -0.87767 -0.00021 0.00000 0.00071 0.00101 -0.87666 D48 1.05832 -0.00011 0.00000 0.00402 0.00403 1.06235 D49 0.02648 0.00013 0.00000 -0.01702 -0.01702 0.00945 D50 -2.93514 -0.00030 0.00000 -0.02933 -0.02938 -2.96452 D51 2.98624 0.00043 0.00000 -0.00410 -0.00411 2.98213 D52 0.02462 0.00000 0.00000 -0.01642 -0.01646 0.00816 D53 0.81854 0.00012 0.00000 -0.04557 -0.04611 0.77243 D54 2.83655 -0.00013 0.00000 -0.04161 -0.04215 2.79439 D55 -1.38140 -0.00074 0.00000 -0.04690 -0.04726 -1.42866 D56 0.09339 -0.00037 0.00000 -0.04581 -0.04588 0.04751 D57 2.19741 -0.00049 0.00000 -0.05745 -0.05737 2.14004 D58 -2.06785 -0.00025 0.00000 -0.05115 -0.05080 -2.11866 D59 2.26141 0.00002 0.00000 -0.04507 -0.04556 2.21585 D60 -1.91776 -0.00010 0.00000 -0.05672 -0.05705 -1.97481 D61 0.10016 0.00014 0.00000 -0.05042 -0.05049 0.04968 D62 -1.98250 -0.00052 0.00000 -0.05342 -0.05358 -2.03608 D63 0.12152 -0.00064 0.00000 -0.06507 -0.06508 0.05645 D64 2.13944 -0.00040 0.00000 -0.05877 -0.05851 2.08093 D65 1.74950 0.00120 0.00000 0.04664 0.04709 1.79660 D66 -0.15141 0.00001 0.00000 0.04428 0.04449 -0.10692 D67 -2.50591 0.00014 0.00000 0.04542 0.04560 -2.46030 D68 -0.66122 0.00006 0.00000 -0.04767 -0.04703 -0.70825 D69 1.53308 -0.00018 0.00000 -0.04424 -0.04394 1.48914 D70 -2.68977 -0.00026 0.00000 -0.04606 -0.04551 -2.73528 D71 -1.91202 -0.00072 0.00000 0.04350 0.04275 -1.86927 D72 -0.01385 -0.00001 0.00000 0.04638 0.04597 0.03212 D73 2.34334 0.00005 0.00000 0.04390 0.04399 2.38733 D74 1.62471 -0.00082 0.00000 -0.00560 -0.00604 1.61867 D75 0.04191 -0.00009 0.00000 -0.01691 -0.01685 0.02506 D76 -3.09161 -0.00033 0.00000 -0.02246 -0.02255 -3.11416 D77 -1.65918 0.00084 0.00000 0.02236 0.02280 -1.63638 D78 -0.03203 0.00006 0.00000 0.01094 0.01091 -0.02112 D79 3.09473 0.00037 0.00000 0.01979 0.01987 3.11461 D80 0.42992 -0.00008 0.00000 -0.02360 -0.02344 0.40648 D81 0.83600 0.00010 0.00000 -0.02390 -0.02373 0.81227 D82 -1.51110 0.00028 0.00000 -0.02402 -0.02366 -1.53476 D83 2.12267 -0.00009 0.00000 -0.04456 -0.04439 2.07828 D84 1.90503 -0.00033 0.00000 0.01685 0.01666 1.92170 D85 2.31112 -0.00015 0.00000 0.01656 0.01637 2.32749 D86 -0.03598 0.00004 0.00000 0.01644 0.01644 -0.01954 D87 -2.68540 -0.00034 0.00000 -0.00410 -0.00429 -2.68968 D88 -1.24675 -0.00003 0.00000 0.02384 0.02385 -1.22289 D89 -0.84066 0.00015 0.00000 0.02355 0.02356 -0.81711 D90 3.09542 0.00033 0.00000 0.02343 0.02363 3.11905 D91 0.44600 -0.00004 0.00000 0.00288 0.00291 0.44891 D92 -0.34785 -0.00015 0.00000 -0.02146 -0.02158 -0.36943 D93 -0.75368 -0.00007 0.00000 -0.02393 -0.02407 -0.77775 D94 1.60509 -0.00022 0.00000 -0.02058 -0.02085 1.58424 D95 -1.98861 -0.00012 0.00000 -0.03608 -0.03619 -2.02479 D96 -1.94358 0.00006 0.00000 -0.00135 -0.00121 -1.94480 D97 -2.34941 0.00013 0.00000 -0.00381 -0.00371 -2.35312 D98 0.00936 -0.00001 0.00000 -0.00047 -0.00048 0.00887 D99 2.69885 0.00009 0.00000 -0.01597 -0.01582 2.68302 D100 1.21682 -0.00032 0.00000 -0.01258 -0.01258 1.20424 D101 0.81099 -0.00025 0.00000 -0.01505 -0.01508 0.79591 D102 -3.11343 -0.00039 0.00000 -0.01170 -0.01185 -3.12528 D103 -0.42394 -0.00029 0.00000 -0.02720 -0.02719 -0.45113 D104 0.02920 0.00033 0.00000 -0.01297 -0.01297 0.01623 D105 0.03479 0.00002 0.00000 -0.01869 -0.01874 0.01605 D106 -1.82403 0.00027 0.00000 -0.01373 -0.01356 -1.83759 D107 1.79945 0.00017 0.00000 0.00399 0.00402 1.80347 D108 0.04445 0.00037 0.00000 -0.01570 -0.01567 0.02879 D109 0.05005 0.00007 0.00000 -0.02142 -0.02144 0.02861 D110 -1.80878 0.00031 0.00000 -0.01645 -0.01626 -1.82503 D111 1.81471 0.00021 0.00000 0.00126 0.00132 1.81603 D112 1.86901 0.00004 0.00000 -0.00875 -0.00888 1.86013 D113 1.87460 -0.00027 0.00000 -0.01447 -0.01465 1.85995 D114 0.01578 -0.00003 0.00000 -0.00950 -0.00947 0.00631 D115 -2.64392 -0.00013 0.00000 0.00822 0.00811 -2.63582 D116 -1.80216 0.00048 0.00000 0.01498 0.01496 -1.78720 D117 -1.79656 0.00017 0.00000 0.00926 0.00918 -1.78738 D118 2.62780 0.00041 0.00000 0.01423 0.01437 2.64217 D119 -0.03190 0.00032 0.00000 0.03194 0.03194 0.00004 Item Value Threshold Converged? Maximum Force 0.007284 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.129759 0.001800 NO RMS Displacement 0.021013 0.001200 NO Predicted change in Energy=-6.745472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386980 1.359788 0.130265 2 6 0 1.383542 -1.350571 0.143152 3 6 0 2.321370 -0.695565 -0.657152 4 6 0 2.318763 0.700935 -0.667932 5 1 0 1.226094 2.444654 0.023963 6 1 0 1.227391 -2.437539 0.044532 7 1 0 2.933177 -1.255934 -1.379121 8 1 0 2.921611 1.253760 -1.402319 9 6 0 1.001463 0.770878 1.443319 10 1 0 0.010618 1.181578 1.778242 11 1 0 1.760874 1.118378 2.198794 12 6 0 0.964607 -0.750064 1.440194 13 1 0 1.661500 -1.139043 2.234314 14 1 0 -0.062208 -1.109969 1.723980 15 8 0 -2.053960 -0.021197 0.290553 16 6 0 -1.405514 -1.154587 -0.240767 17 6 0 -1.409834 1.124700 -0.218531 18 6 0 -0.275708 -0.709152 -1.101322 19 8 0 -1.866261 -2.237685 0.082620 20 6 0 -0.281699 0.700772 -1.092024 21 8 0 -1.874836 2.199153 0.126649 22 1 0 0.082010 -1.344322 -1.915017 23 1 0 0.070930 1.348439 -1.898174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710391 0.000000 3 C 2.391147 1.396081 0.000000 4 C 1.392633 2.396075 1.396544 0.000000 5 H 1.101870 3.800358 3.394778 2.170990 0.000000 6 H 3.801645 1.102546 2.173390 3.398340 4.882236 7 H 3.392782 2.174315 1.099800 2.170859 4.310119 8 H 2.171439 3.396569 2.171505 1.099257 2.515409 9 C 1.489815 2.517333 2.881769 2.489489 2.206027 10 H 2.154520 3.312131 3.846347 3.397399 2.479967 11 H 2.115866 3.234773 3.429428 2.950190 2.602861 12 C 2.519084 1.489441 2.498528 2.895399 3.504326 13 H 3.278191 2.120133 2.998780 3.498650 4.232979 14 H 3.277158 2.155712 3.394549 3.830096 4.145494 15 O 3.711183 3.688547 4.527298 4.534411 4.112207 16 C 3.775946 2.822168 3.778060 4.182783 4.466540 17 C 2.828267 3.749764 4.174642 3.779415 2.957905 18 C 2.926063 2.171000 2.634821 2.984536 3.669900 19 O 4.850532 3.369251 4.523456 5.168486 5.611631 20 C 2.170894 2.916624 2.985773 2.634817 2.561248 21 O 3.368084 4.818489 5.157701 4.523526 3.112328 22 H 3.632951 2.435176 2.649121 3.277402 4.407370 23 H 2.417991 3.629685 3.283682 2.643012 2.496137 6 7 8 9 10 6 H 0.000000 7 H 2.516483 0.000000 8 H 4.311548 2.509828 0.000000 9 C 3.507362 3.975633 3.466670 0.000000 10 H 4.193362 4.944872 4.312199 1.123664 0.000000 11 H 4.191658 4.451195 3.785982 1.126146 1.801182 12 C 2.205561 3.475589 3.990622 1.521392 2.180736 13 H 2.582574 3.832460 4.531941 2.170051 2.884214 14 H 2.499210 4.315423 4.925864 2.178934 2.293345 15 O 4.082462 5.402215 5.408109 3.360337 2.814670 16 C 2.942711 4.486687 5.086585 3.512421 3.396983 17 C 4.440011 5.086859 4.492152 2.949795 2.451127 18 C 2.561173 3.266969 3.763837 3.208871 3.456693 19 O 3.100335 5.112254 6.108925 4.373420 4.253136 20 C 3.663073 3.774460 3.265467 2.842426 2.924902 21 O 5.579378 6.109170 5.122247 3.470833 2.705209 22 H 2.519296 2.902439 3.882811 4.074051 4.474978 23 H 4.409664 3.904438 2.895034 3.516396 3.680694 11 12 13 14 15 11 H 0.000000 12 C 2.168085 0.000000 13 H 2.259886 1.125874 0.000000 14 H 2.917980 1.124461 1.797903 0.000000 15 O 4.415086 3.311294 4.339635 2.684626 0.000000 16 C 4.598244 2.933725 3.941173 2.380482 1.409736 17 C 3.987092 3.450229 4.535865 3.253182 1.409661 18 C 4.286992 2.828314 3.881243 2.861567 2.360673 19 O 5.375637 3.474167 4.275734 2.687083 2.234119 20 C 3.895637 3.173379 4.269130 3.355121 2.360862 21 O 4.322065 4.299501 5.300139 4.097240 2.233585 22 H 5.080052 3.519881 4.444534 3.649386 3.343287 23 H 4.437791 4.043151 5.078871 4.379668 3.343887 16 17 18 19 20 16 C 0.000000 17 C 2.279399 0.000000 18 C 1.488432 2.329930 0.000000 19 O 1.220643 3.406560 2.503596 0.000000 20 C 2.330227 1.488420 1.409967 3.539090 0.000000 21 O 3.406293 1.220584 3.538836 4.437065 2.503676 22 H 2.247630 3.346600 1.092476 2.929917 2.234281 23 H 3.345448 2.250315 2.233565 4.531726 1.092564 21 22 23 21 O 0.000000 22 H 4.533637 0.000000 23 H 2.934216 2.692837 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 1.397184 1.338869 0.111500 2 6 0 1.340772 -1.370534 0.158105 3 6 0 2.292982 -0.743993 -0.647986 4 6 0 2.317680 0.652049 -0.676150 5 1 0 1.257757 2.425254 -0.008687 6 1 0 1.163636 -2.455397 0.072636 7 1 0 2.895319 -1.325161 -1.361424 8 1 0 2.932832 1.183795 -1.415878 9 6 0 0.997337 0.774036 1.430832 10 1 0 0.013967 1.208135 1.758187 11 1 0 1.761722 1.116066 2.183784 12 6 0 0.930784 -0.745818 1.446543 13 1 0 1.618190 -1.138367 2.247148 14 1 0 -0.103489 -1.082054 1.732267 15 8 0 -2.070422 0.027374 0.280522 16 6 0 -1.443068 -1.124996 -0.235061 17 6 0 -1.402912 1.154041 -0.241201 18 6 0 -0.302878 -0.712466 -1.098319 19 8 0 -1.925598 -2.194778 0.100649 20 6 0 -0.281347 0.697313 -1.106582 21 8 0 -1.847597 2.241587 0.089442 22 1 0 0.044160 -1.364606 -1.903168 23 1 0 0.085646 1.327860 -1.919861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199864 0.8817682 0.6762113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6405568596 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503370086183E-01 A.U. after 14 cycles Convg = 0.6366D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742548 0.000901282 0.001391418 2 6 0.001037950 0.000524000 -0.001577988 3 6 -0.000945061 -0.001609984 0.000884916 4 6 0.000977095 -0.000902717 -0.000976723 5 1 -0.000187775 0.000237182 -0.000084307 6 1 0.000102709 0.000200827 -0.000024720 7 1 -0.000216906 0.000018852 0.000168842 8 1 0.000183028 -0.000039492 -0.000168487 9 6 -0.000224931 0.000513125 0.000113005 10 1 -0.000311265 -0.000200245 -0.000249616 11 1 -0.000040585 0.000254836 0.000210890 12 6 -0.000016736 -0.000166715 0.000166262 13 1 0.000344450 0.000026362 -0.000063272 14 1 0.000271677 -0.000126551 0.000107257 15 8 0.000008844 -0.000072217 -0.000341871 16 6 -0.000136615 -0.000137667 -0.000057082 17 6 -0.000025866 0.000191965 -0.000198825 18 6 -0.000419048 0.000073297 0.000165812 19 8 0.000115133 0.000190160 -0.000058792 20 6 -0.000105122 0.000089789 0.000312465 21 8 0.000238334 -0.000050038 0.000109453 22 1 0.000355116 -0.000033902 0.000178119 23 1 -0.000261876 0.000117852 -0.000006755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609984 RMS 0.000485610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001918882 RMS 0.000219066 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08225 0.00105 0.00476 0.00906 0.01077 Eigenvalues --- 0.01375 0.01790 0.01866 0.01939 0.02214 Eigenvalues --- 0.02344 0.02426 0.02594 0.02780 0.03028 Eigenvalues --- 0.03108 0.03183 0.03754 0.04112 0.04450 Eigenvalues --- 0.04734 0.05172 0.05884 0.06145 0.06655 Eigenvalues --- 0.06793 0.08009 0.08604 0.08838 0.10856 Eigenvalues --- 0.11094 0.11939 0.12654 0.14123 0.15629 Eigenvalues --- 0.15671 0.16482 0.17331 0.17907 0.18160 Eigenvalues --- 0.24037 0.25156 0.26236 0.26259 0.27638 Eigenvalues --- 0.28480 0.29031 0.29272 0.29466 0.29859 Eigenvalues --- 0.31181 0.31323 0.31787 0.33902 0.33965 Eigenvalues --- 0.34044 0.37090 0.42287 0.45162 0.47528 Eigenvalues --- 0.60114 0.94881 0.96839 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.38876 0.38828 0.20601 0.20298 0.18960 D115 R5 D118 D99 D95 1 -0.16245 0.16072 0.15346 0.14552 0.14157 RFO step: Lambda0=2.322775764D-07 Lambda=-3.24927143D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02482739 RMS(Int)= 0.00077993 Iteration 2 RMS(Cart)= 0.00071915 RMS(Int)= 0.00033915 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00033915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63169 0.00192 0.00000 0.01527 0.01519 2.64689 R2 2.08223 0.00021 0.00000 0.00240 0.00241 2.08464 R3 2.81534 -0.00014 0.00000 0.00047 0.00054 2.81588 R4 4.10240 0.00001 0.00000 -0.01344 -0.01355 4.08884 R5 4.56934 0.00008 0.00000 0.01546 0.01554 4.58488 R6 2.63821 -0.00180 0.00000 -0.01435 -0.01443 2.62378 R7 2.08351 -0.00024 0.00000 -0.00218 -0.00224 2.08127 R8 2.81463 0.00033 0.00000 0.00206 0.00197 2.81660 R9 4.10260 0.00011 0.00000 0.01257 0.01254 4.11514 R10 4.60182 -0.00018 0.00000 -0.02690 -0.02694 4.57488 R11 2.63909 0.00039 0.00000 0.00171 0.00155 2.64064 R12 2.07832 -0.00024 0.00000 -0.00198 -0.00198 2.07634 R13 2.07729 0.00019 0.00000 0.00164 0.00164 2.07893 R14 4.84006 0.00002 0.00000 -0.02123 -0.02114 4.81892 R15 4.83992 0.00004 0.00000 0.00545 0.00562 4.84553 R16 2.12342 0.00009 0.00000 0.00134 0.00157 2.12499 R17 2.12811 0.00019 0.00000 0.00073 0.00073 2.12884 R18 2.87501 0.00043 0.00000 0.00388 0.00471 2.87973 R19 4.63196 0.00003 0.00000 -0.09763 -0.09778 4.53418 R20 2.12759 0.00016 0.00000 0.00182 0.00182 2.12942 R21 2.12492 -0.00010 0.00000 -0.00157 -0.00128 2.12365 R22 4.49846 0.00011 0.00000 0.12814 0.12812 4.62658 R23 2.66402 -0.00005 0.00000 -0.00059 -0.00119 2.66282 R24 2.66387 0.00000 0.00000 -0.00122 -0.00182 2.66205 R25 2.81273 -0.00021 0.00000 -0.00225 -0.00226 2.81046 R26 2.30668 -0.00023 0.00000 -0.00067 -0.00067 2.30601 R27 2.81271 -0.00026 0.00000 0.00001 -0.00002 2.81269 R28 2.30657 -0.00010 0.00000 -0.00039 -0.00039 2.30618 R29 2.66445 0.00019 0.00000 0.00054 0.00062 2.66507 R30 2.06448 0.00014 0.00000 0.00063 0.00079 2.06527 R31 2.06465 -0.00010 0.00000 0.00063 0.00074 2.06539 A1 2.10389 0.00028 0.00000 0.00086 0.00064 2.10453 A2 2.08436 -0.00025 0.00000 0.00465 0.00473 2.08908 A3 1.61878 -0.00020 0.00000 0.00132 0.00148 1.62027 A4 1.45164 0.00000 0.00000 0.00070 0.00089 1.45253 A5 2.02243 0.00003 0.00000 -0.00055 -0.00044 2.02199 A6 1.41438 -0.00009 0.00000 -0.00369 -0.00365 1.41072 A7 1.74907 0.00011 0.00000 -0.00780 -0.00822 1.74084 A8 2.21014 0.00007 0.00000 -0.00933 -0.00980 2.20034 A9 2.10181 -0.00022 0.00000 0.00025 0.00010 2.10191 A10 2.09323 0.00026 0.00000 -0.00407 -0.00398 2.08924 A11 1.61700 0.00017 0.00000 -0.00144 -0.00131 1.61569 A12 1.44378 -0.00001 0.00000 -0.00130 -0.00108 1.44271 A13 2.02143 -0.00007 0.00000 0.00196 0.00206 2.02349 A14 1.42148 0.00007 0.00000 -0.00551 -0.00547 1.41601 A15 1.73665 -0.00015 0.00000 0.00899 0.00859 1.74524 A16 2.19523 -0.00009 0.00000 0.01207 0.01161 2.20684 A17 2.06273 0.00025 0.00000 -0.00228 -0.00242 2.06031 A18 2.10709 -0.00025 0.00000 0.00003 0.00010 2.10718 A19 2.10073 0.00000 0.00000 0.00222 0.00231 2.10304 A20 2.05998 -0.00024 0.00000 0.00283 0.00270 2.06268 A21 2.10822 0.00028 0.00000 0.00044 0.00049 2.10870 A22 2.10253 -0.00005 0.00000 -0.00408 -0.00399 2.09853 A23 1.92453 -0.00003 0.00000 0.00147 0.00073 1.92526 A24 1.87002 0.00008 0.00000 0.00416 0.00481 1.87483 A25 1.98191 -0.00022 0.00000 -0.00287 -0.00378 1.97813 A26 1.85657 0.00000 0.00000 -0.00169 -0.00203 1.85454 A27 1.92265 0.00014 0.00000 -0.00252 -0.00110 1.92155 A28 1.90307 0.00005 0.00000 0.00172 0.00165 1.90472 A29 1.83353 -0.00003 0.00000 0.04389 0.04367 1.87720 A30 1.98017 0.00021 0.00000 0.00391 0.00300 1.98317 A31 1.87636 -0.00013 0.00000 -0.00525 -0.00457 1.87179 A32 1.92578 -0.00004 0.00000 -0.00301 -0.00390 1.92188 A33 1.90598 0.00003 0.00000 -0.00361 -0.00375 1.90224 A34 1.91939 -0.00016 0.00000 0.00213 0.00368 1.92307 A35 1.85109 0.00008 0.00000 0.00579 0.00550 1.85659 A36 1.88914 0.00005 0.00000 -0.04155 -0.04186 1.84728 A37 1.88310 0.00011 0.00000 0.00125 0.00120 1.88430 A38 1.50417 0.00009 0.00000 0.05102 0.05084 1.55501 A39 1.61405 -0.00006 0.00000 -0.00350 -0.00414 1.60992 A40 1.58177 0.00002 0.00000 -0.03547 -0.03493 1.54684 A41 1.90335 -0.00001 0.00000 0.00002 0.00017 1.90351 A42 2.02629 0.00005 0.00000 -0.00013 -0.00014 2.02615 A43 2.35355 -0.00003 0.00000 0.00011 -0.00003 2.35352 A44 1.56026 0.00000 0.00000 -0.02071 -0.02094 1.53932 A45 1.61626 0.00009 0.00000 -0.00655 -0.00711 1.60916 A46 1.54076 -0.00009 0.00000 0.01475 0.01525 1.55601 A47 1.90365 -0.00013 0.00000 -0.00102 -0.00089 1.90277 A48 2.02568 0.00012 0.00000 0.00178 0.00155 2.02723 A49 2.35383 0.00001 0.00000 -0.00071 -0.00065 2.35318 A50 1.73179 0.00013 0.00000 0.00708 0.00703 1.73882 A51 1.87015 0.00008 0.00000 0.00595 0.00581 1.87597 A52 1.55565 0.00009 0.00000 0.00825 0.00835 1.56400 A53 2.31090 0.00001 0.00000 0.00519 0.00500 2.31590 A54 1.31678 -0.00008 0.00000 -0.02014 -0.02017 1.29661 A55 1.86734 -0.00008 0.00000 0.00006 -0.00023 1.86712 A56 2.10038 0.00006 0.00000 0.00369 0.00378 2.10416 A57 2.19900 0.00004 0.00000 0.00160 0.00179 2.20079 A58 1.73728 -0.00006 0.00000 0.00473 0.00468 1.74196 A59 1.87969 -0.00001 0.00000 -0.00499 -0.00516 1.87454 A60 1.56736 -0.00007 0.00000 -0.00006 0.00003 1.56739 A61 2.32023 0.00004 0.00000 -0.00200 -0.00220 2.31803 A62 1.29520 -0.00003 0.00000 0.01296 0.01298 1.30818 A63 1.86701 0.00012 0.00000 0.00021 0.00005 1.86705 A64 2.10459 -0.00016 0.00000 -0.00858 -0.00860 2.09599 A65 2.19758 0.00003 0.00000 0.00029 0.00041 2.19798 D1 -2.95298 0.00018 0.00000 0.00802 0.00778 -2.94519 D2 0.02042 0.00012 0.00000 0.00218 0.00208 0.02250 D3 0.60483 0.00000 0.00000 -0.00542 -0.00586 0.59896 D4 -2.70496 -0.00007 0.00000 -0.01126 -0.01156 -2.71652 D5 -1.19899 0.00004 0.00000 0.00201 0.00197 -1.19702 D6 1.77441 -0.00003 0.00000 -0.00382 -0.00373 1.77068 D7 -1.63777 -0.00001 0.00000 0.00383 0.00381 -1.63396 D8 1.33563 -0.00007 0.00000 -0.00200 -0.00189 1.33374 D9 -2.77769 0.00031 0.00000 0.05903 0.05860 -2.71909 D10 1.49199 0.00028 0.00000 0.05797 0.05794 1.54993 D11 -0.61037 0.00030 0.00000 0.05471 0.05491 -0.55546 D12 0.76128 0.00007 0.00000 0.04594 0.04540 0.80668 D13 -1.25223 0.00004 0.00000 0.04488 0.04474 -1.20748 D14 2.92860 0.00006 0.00000 0.04163 0.04171 2.97031 D15 -1.04864 0.00006 0.00000 0.05718 0.05666 -0.99198 D16 -3.06215 0.00003 0.00000 0.05611 0.05601 -3.00614 D17 1.11868 0.00005 0.00000 0.05286 0.05297 1.17165 D18 -0.95493 0.00013 0.00000 0.05708 0.05659 -0.89834 D19 -2.96844 0.00010 0.00000 0.05602 0.05594 -2.91250 D20 1.21238 0.00012 0.00000 0.05277 0.05291 1.26529 D21 2.96829 -0.00026 0.00000 0.00791 0.00771 2.97601 D22 1.02460 -0.00035 0.00000 0.00728 0.00734 1.03194 D23 0.86415 0.00003 0.00000 0.00408 0.00383 0.86798 D24 -1.07955 -0.00006 0.00000 0.00345 0.00346 -1.07609 D25 2.94695 0.00009 0.00000 -0.00283 -0.00259 2.94436 D26 -0.02508 0.00008 0.00000 -0.00283 -0.00274 -0.02782 D27 -0.59483 0.00000 0.00000 -0.00774 -0.00732 -0.60215 D28 2.71633 -0.00002 0.00000 -0.00774 -0.00747 2.70886 D29 1.19505 -0.00003 0.00000 0.00117 0.00121 1.19626 D30 -1.77698 -0.00004 0.00000 0.00117 0.00106 -1.77592 D31 1.62772 -0.00005 0.00000 0.00464 0.00466 1.63238 D32 -1.34431 -0.00006 0.00000 0.00465 0.00451 -1.33980 D33 0.53788 0.00027 0.00000 0.05601 0.05582 0.59370 D34 -1.57142 0.00020 0.00000 0.06175 0.06181 -1.50961 D35 2.70058 0.00019 0.00000 0.05937 0.05986 2.76044 D36 -2.98616 0.00014 0.00000 0.05102 0.05093 -2.93523 D37 1.18772 0.00007 0.00000 0.05675 0.05693 1.24465 D38 -0.82347 0.00006 0.00000 0.05438 0.05498 -0.76849 D39 -1.18391 0.00009 0.00000 0.05330 0.05320 -1.13071 D40 2.98997 0.00002 0.00000 0.05903 0.05920 3.04917 D41 0.97878 0.00001 0.00000 0.05666 0.05724 1.03603 D42 -1.26989 0.00012 0.00000 0.05223 0.05202 -1.21787 D43 2.90399 0.00005 0.00000 0.05796 0.05802 2.96201 D44 0.89280 0.00004 0.00000 0.05559 0.05606 0.94887 D45 -2.98754 -0.00032 0.00000 0.00319 0.00343 -2.98411 D46 -1.04853 -0.00034 0.00000 0.00779 0.00773 -1.04081 D47 -0.87666 -0.00003 0.00000 0.00008 0.00038 -0.87628 D48 1.06235 -0.00005 0.00000 0.00468 0.00468 1.06703 D49 0.00945 -0.00006 0.00000 -0.01564 -0.01567 -0.00622 D50 -2.96452 -0.00003 0.00000 -0.01028 -0.01045 -2.97496 D51 2.98213 -0.00007 0.00000 -0.01586 -0.01574 2.96638 D52 0.00816 -0.00004 0.00000 -0.01050 -0.01052 -0.00236 D53 0.77243 -0.00012 0.00000 -0.04694 -0.04777 0.72466 D54 2.79439 -0.00004 0.00000 -0.04223 -0.04285 2.75154 D55 -1.42866 0.00009 0.00000 -0.04248 -0.04264 -1.47129 D56 0.04751 -0.00003 0.00000 -0.07040 -0.07039 -0.02288 D57 2.14004 -0.00004 0.00000 -0.07705 -0.07685 2.06319 D58 -2.11866 -0.00001 0.00000 -0.07095 -0.07031 -2.18897 D59 2.21585 -0.00013 0.00000 -0.07254 -0.07307 2.14278 D60 -1.97481 -0.00014 0.00000 -0.07920 -0.07954 -2.05434 D61 0.04968 -0.00011 0.00000 -0.07309 -0.07299 -0.02332 D62 -2.03608 -0.00002 0.00000 -0.07502 -0.07519 -2.11127 D63 0.05645 -0.00004 0.00000 -0.08167 -0.08165 -0.02521 D64 2.08093 -0.00001 0.00000 -0.07557 -0.07511 2.00582 D65 1.79660 -0.00004 0.00000 0.04689 0.04760 1.84420 D66 -0.10692 0.00009 0.00000 0.04885 0.04921 -0.05772 D67 -2.46030 0.00008 0.00000 0.04908 0.04936 -2.41094 D68 -0.70825 -0.00009 0.00000 -0.05236 -0.05132 -0.75957 D69 1.48914 0.00004 0.00000 -0.04795 -0.04761 1.44153 D70 -2.73528 0.00004 0.00000 -0.04786 -0.04701 -2.78229 D71 -1.86927 0.00007 0.00000 0.05394 0.05299 -1.81627 D72 0.03212 0.00006 0.00000 0.05532 0.05478 0.08690 D73 2.38733 0.00002 0.00000 0.05267 0.05282 2.44014 D74 1.61867 -0.00007 0.00000 -0.00617 -0.00686 1.61181 D75 0.02506 -0.00004 0.00000 -0.02001 -0.01999 0.00508 D76 -3.11416 -0.00001 0.00000 -0.02067 -0.02083 -3.13500 D77 -1.63638 -0.00005 0.00000 0.02825 0.02884 -1.60753 D78 -0.02112 0.00004 0.00000 0.01416 0.01411 -0.00700 D79 3.11461 0.00006 0.00000 0.02202 0.02220 3.13680 D80 0.40648 0.00005 0.00000 -0.02509 -0.02493 0.38155 D81 0.81227 -0.00003 0.00000 -0.02530 -0.02510 0.78717 D82 -1.53476 -0.00006 0.00000 -0.03434 -0.03395 -1.56871 D83 2.07828 -0.00008 0.00000 -0.04462 -0.04442 2.03387 D84 1.92170 0.00012 0.00000 0.02770 0.02746 1.94916 D85 2.32749 0.00004 0.00000 0.02749 0.02729 2.35478 D86 -0.01954 0.00002 0.00000 0.01845 0.01844 -0.00111 D87 -2.68968 -0.00001 0.00000 0.00817 0.00797 -2.68171 D88 -1.22289 0.00009 0.00000 0.02854 0.02853 -1.19436 D89 -0.81711 0.00001 0.00000 0.02834 0.02837 -0.78874 D90 3.11905 -0.00002 0.00000 0.01929 0.01951 3.13856 D91 0.44891 -0.00004 0.00000 0.00901 0.00904 0.45795 D92 -0.36943 -0.00001 0.00000 -0.02335 -0.02347 -0.39290 D93 -0.77775 -0.00005 0.00000 -0.02469 -0.02485 -0.80261 D94 1.58424 -0.00001 0.00000 -0.02684 -0.02721 1.55703 D95 -2.02479 -0.00001 0.00000 -0.04167 -0.04179 -2.06659 D96 -1.94480 -0.00003 0.00000 0.00089 0.00119 -1.94361 D97 -2.35312 -0.00008 0.00000 -0.00045 -0.00019 -2.35331 D98 0.00887 -0.00004 0.00000 -0.00260 -0.00256 0.00632 D99 2.68302 -0.00003 0.00000 -0.01743 -0.01714 2.66589 D100 1.20424 -0.00005 0.00000 -0.00908 -0.00905 1.19518 D101 0.79591 -0.00010 0.00000 -0.01042 -0.01043 0.78548 D102 -3.12528 -0.00006 0.00000 -0.01257 -0.01280 -3.13808 D103 -0.45113 -0.00005 0.00000 -0.02740 -0.02738 -0.47851 D104 0.01623 -0.00016 0.00000 -0.01638 -0.01639 -0.00016 D105 0.01605 -0.00009 0.00000 -0.02080 -0.02076 -0.00471 D106 -1.83759 -0.00013 0.00000 -0.01975 -0.01957 -1.85716 D107 1.80347 -0.00006 0.00000 -0.00083 -0.00077 1.80270 D108 0.02879 -0.00007 0.00000 -0.02106 -0.02112 0.00767 D109 0.02861 -0.00001 0.00000 -0.02548 -0.02549 0.00312 D110 -1.82503 -0.00004 0.00000 -0.02442 -0.02429 -1.84932 D111 1.81603 0.00002 0.00000 -0.00551 -0.00549 1.81054 D112 1.86013 -0.00002 0.00000 -0.00600 -0.00622 1.85391 D113 1.85995 0.00005 0.00000 -0.01042 -0.01059 1.84936 D114 0.00631 0.00001 0.00000 -0.00937 -0.00939 -0.00308 D115 -2.63582 0.00008 0.00000 0.00954 0.00941 -2.62641 D116 -1.78720 0.00001 0.00000 0.00571 0.00564 -1.78156 D117 -1.78738 0.00008 0.00000 0.00129 0.00127 -1.78611 D118 2.64217 0.00004 0.00000 0.00235 0.00246 2.64463 D119 0.00004 0.00010 0.00000 0.02126 0.02126 0.02130 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.151657 0.001800 NO RMS Displacement 0.024818 0.001200 NO Predicted change in Energy=-1.899555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383114 1.353447 0.137005 2 6 0 1.389807 -1.358303 0.138059 3 6 0 2.319397 -0.707637 -0.662113 4 6 0 2.322123 0.689725 -0.662757 5 1 0 1.223423 2.439797 0.030851 6 1 0 1.224973 -2.442193 0.033129 7 1 0 2.921393 -1.266727 -1.391688 8 1 0 2.930364 1.242203 -1.394249 9 6 0 0.974763 0.761145 1.441929 10 1 0 -0.043745 1.134376 1.738295 11 1 0 1.690278 1.142488 2.224038 12 6 0 0.995756 -0.762591 1.446260 13 1 0 1.741753 -1.116849 2.212910 14 1 0 -0.003683 -1.163224 1.767988 15 8 0 -2.068895 0.005188 0.271184 16 6 0 -1.411598 -1.133918 -0.234755 17 6 0 -1.412287 1.145185 -0.232499 18 6 0 -0.279337 -0.699165 -1.095474 19 8 0 -1.868400 -2.212853 0.106322 20 6 0 -0.277553 0.711124 -1.092347 21 8 0 -1.867466 2.223993 0.111469 22 1 0 0.084901 -1.341709 -1.901011 23 1 0 0.071829 1.353909 -1.904329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711758 0.000000 3 C 2.400684 1.388445 0.000000 4 C 1.400672 2.388500 1.397364 0.000000 5 H 1.103144 3.803254 3.404072 2.179676 0.000000 6 H 3.800353 1.101362 2.165597 3.390708 4.881991 7 H 3.401252 2.166626 1.098754 2.172134 4.317991 8 H 2.179701 3.388792 2.170525 1.100123 2.525627 9 C 1.490101 2.522777 2.896957 2.500037 2.207000 10 H 2.155934 3.290787 3.839195 3.400014 2.495036 11 H 2.120038 3.270405 3.485488 2.989617 2.590567 12 C 2.518295 1.490483 2.490037 2.883820 3.508633 13 H 3.246593 2.118295 2.960893 3.445287 4.204734 14 H 3.304080 2.153263 3.392588 3.840744 4.183922 15 O 3.708392 3.720141 4.542716 4.541131 4.101761 16 C 3.759735 2.834998 3.779508 4.177264 4.448070 17 C 2.827397 3.775778 4.188435 3.786606 2.948277 18 C 2.914783 2.177638 2.634633 2.980579 3.657865 19 O 4.826156 3.368557 4.515951 5.155281 5.586790 20 C 2.163723 2.928569 2.990340 2.635018 2.550061 21 O 3.365230 4.841836 5.169401 4.528361 3.099461 22 H 3.619769 2.420922 2.632468 3.265755 4.396375 23 H 2.426214 3.642048 3.293120 2.654518 2.500049 6 7 8 9 10 6 H 0.000000 7 H 2.507921 0.000000 8 H 4.303549 2.508947 0.000000 9 C 3.508376 3.991369 3.478462 0.000000 10 H 4.160418 4.934991 4.320855 1.124496 0.000000 11 H 4.226882 4.515909 3.826194 1.126534 1.800791 12 C 2.206931 3.466436 3.978743 1.523887 2.182734 13 H 2.602891 3.795674 4.470964 2.170150 2.912263 14 H 2.480946 4.307010 4.939074 2.183316 2.298141 15 O 4.110464 5.411644 5.412621 3.347532 2.743850 16 C 2.955479 4.486753 5.083602 3.478111 3.302894 17 C 4.460379 5.093312 4.496409 2.940953 2.399386 18 C 2.564145 3.264130 3.763024 3.184916 3.383434 19 O 3.102726 5.106986 6.100595 4.325747 4.146884 20 C 3.669835 3.772898 3.265566 2.827252 2.871645 21 O 5.598447 6.113737 5.123501 3.462414 2.675777 22 H 2.500346 2.882832 3.876863 4.048345 4.403645 23 H 4.415188 3.905196 2.905836 3.516263 3.651064 11 12 13 14 15 11 H 0.000000 12 C 2.171779 0.000000 13 H 2.259951 1.126838 0.000000 14 H 2.897204 1.123786 1.801847 0.000000 15 O 4.386168 3.370812 4.421573 2.805479 0.000000 16 C 4.566106 2.959570 3.991865 2.448278 1.409105 17 C 3.957333 3.500930 4.587460 3.363758 1.408696 18 C 4.276708 2.844345 3.899317 2.913890 2.359319 19 O 5.329843 3.478805 4.321128 2.709248 2.233178 20 C 3.880315 3.199636 4.282967 3.430700 2.359337 21 O 4.276697 4.347342 5.348246 4.206065 2.233647 22 H 5.075874 3.516995 4.440728 3.674406 3.342364 23 H 4.439312 4.069356 5.083793 4.452817 3.336856 16 17 18 19 20 16 C 0.000000 17 C 2.279105 0.000000 18 C 1.487234 2.330221 0.000000 19 O 1.220288 3.405769 2.502137 0.000000 20 C 2.329314 1.488412 1.410293 3.537972 0.000000 21 O 3.406355 1.220380 3.538886 4.436849 2.503151 22 H 2.249243 3.348155 1.092895 2.933200 2.235941 23 H 3.343250 2.245258 2.234430 4.530894 1.092957 21 22 23 21 O 0.000000 22 H 4.536081 0.000000 23 H 2.929394 2.695652 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 -1.352282 -1.367977 0.132142 2 6 0 -1.390047 1.343517 0.134840 3 6 0 -2.312421 0.682723 -0.665383 4 6 0 -2.299135 -0.714578 -0.666871 5 1 0 -1.180192 -2.452362 0.025272 6 1 0 -1.237684 2.429288 0.030506 7 1 0 -2.921058 1.235316 -1.394397 8 1 0 -2.901280 -1.273550 -1.398473 9 6 0 -0.950254 -0.771819 1.437274 10 1 0 0.072575 -1.133532 1.733039 11 1 0 -1.661058 -1.161806 2.219416 12 6 0 -0.988704 0.751573 1.442535 13 1 0 -1.738424 1.096799 2.209675 14 1 0 0.006199 1.163440 1.764137 15 8 0 2.084102 0.019670 0.265864 16 6 0 1.413605 1.151473 -0.239144 17 6 0 1.440411 -1.127474 -0.238266 18 6 0 0.286076 0.704291 -1.099708 19 8 0 1.858142 2.235367 0.102419 20 6 0 0.300454 -0.705928 -1.097433 21 8 0 1.908050 -2.201201 0.104881 22 1 0 -0.085803 1.343102 -1.904721 23 1 0 -0.041844 -1.352186 -1.909675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198099 0.8800903 0.6750467 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4763867434 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502746943461E-01 A.U. after 19 cycles Convg = 0.4658D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003626918 -0.003088835 -0.003826431 2 6 -0.003942479 -0.002291376 0.004324053 3 6 0.003135540 0.004537871 -0.002686083 4 6 -0.003589045 0.003363278 0.002875554 5 1 0.000645399 -0.000774694 0.000000242 6 1 -0.000365519 -0.000770361 0.000277029 7 1 0.000572626 0.000040074 -0.000601358 8 1 -0.000467438 0.000089890 0.000685723 9 6 0.000611689 -0.001216836 -0.000594041 10 1 0.000455502 -0.000185478 -0.000009070 11 1 -0.000191265 -0.000166283 -0.000281017 12 6 -0.000131135 0.000516753 0.000072739 13 1 -0.000365704 -0.000042057 -0.000282449 14 1 -0.000188634 0.000380847 -0.000139688 15 8 -0.000633711 0.000117492 0.000898013 16 6 0.000426897 -0.000307454 -0.000201201 17 6 0.000347350 0.000015334 0.000106644 18 6 0.000467154 0.000046910 -0.000056037 19 8 -0.000327252 -0.000631939 0.000180008 20 6 0.000191090 -0.000127941 -0.000913253 21 8 -0.000353750 0.000361113 -0.000120941 22 1 -0.000399550 0.000271495 0.000109517 23 1 0.000475319 -0.000137803 0.000182048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537871 RMS 0.001511066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006279053 RMS 0.000681840 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08234 0.00118 0.00455 0.00897 0.01035 Eigenvalues --- 0.01357 0.01789 0.01863 0.01937 0.02227 Eigenvalues --- 0.02338 0.02423 0.02577 0.02771 0.03013 Eigenvalues --- 0.03109 0.03117 0.03767 0.04063 0.04443 Eigenvalues --- 0.04728 0.05138 0.05869 0.06118 0.06652 Eigenvalues --- 0.06776 0.07985 0.08671 0.08766 0.10826 Eigenvalues --- 0.11116 0.11926 0.12661 0.14106 0.15627 Eigenvalues --- 0.15657 0.16499 0.17372 0.17945 0.18143 Eigenvalues --- 0.24038 0.25207 0.26208 0.26265 0.27652 Eigenvalues --- 0.28460 0.29043 0.29296 0.29466 0.29878 Eigenvalues --- 0.31181 0.31323 0.31782 0.33933 0.34026 Eigenvalues --- 0.34062 0.37735 0.42312 0.45193 0.47566 Eigenvalues --- 0.60230 0.94881 0.96864 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R15 R10 1 0.38875 0.38796 0.20557 0.20445 0.18938 D115 R5 D118 D99 D95 1 -0.16170 0.16095 0.15490 0.14410 0.14132 RFO step: Lambda0=1.189269484D-07 Lambda=-3.10692434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00537254 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00002329 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64689 -0.00628 0.00000 -0.01663 -0.01663 2.63025 R2 2.08464 -0.00070 0.00000 -0.00233 -0.00233 2.08231 R3 2.81588 0.00025 0.00000 -0.00109 -0.00108 2.81480 R4 4.08884 0.00021 0.00000 0.01041 0.01040 4.09925 R5 4.58488 -0.00019 0.00000 -0.00103 -0.00103 4.58385 R6 2.62378 0.00571 0.00000 0.01486 0.01485 2.63863 R7 2.08127 0.00077 0.00000 0.00207 0.00206 2.08334 R8 2.81660 -0.00115 0.00000 -0.00249 -0.00250 2.81411 R9 4.11514 -0.00032 0.00000 -0.01062 -0.01062 4.10452 R10 4.57488 0.00016 0.00000 -0.00267 -0.00267 4.57221 R11 2.64064 -0.00075 0.00000 -0.00096 -0.00098 2.63966 R12 2.07634 0.00069 0.00000 0.00167 0.00167 2.07801 R13 2.07893 -0.00067 0.00000 -0.00176 -0.00176 2.07717 R14 4.81892 -0.00006 0.00000 0.01124 0.01124 4.83016 R15 4.84553 -0.00001 0.00000 -0.00859 -0.00858 4.83695 R16 2.12499 -0.00033 0.00000 -0.00102 -0.00102 2.12397 R17 2.12884 -0.00037 0.00000 -0.00086 -0.00086 2.12798 R18 2.87973 -0.00109 0.00000 -0.00299 -0.00295 2.87678 R19 4.53418 -0.00030 0.00000 0.01378 0.01377 4.54795 R20 2.12942 -0.00042 0.00000 -0.00125 -0.00125 2.12816 R21 2.12365 0.00001 0.00000 0.00002 0.00002 2.12367 R22 4.62658 0.00000 0.00000 -0.02241 -0.02240 4.60418 R23 2.66282 0.00049 0.00000 0.00092 0.00090 2.66372 R24 2.66205 0.00057 0.00000 0.00175 0.00173 2.66378 R25 2.81046 0.00045 0.00000 0.00138 0.00138 2.81185 R26 2.30601 0.00073 0.00000 0.00062 0.00062 2.30663 R27 2.81269 0.00043 0.00000 -0.00018 -0.00017 2.81252 R28 2.30618 0.00042 0.00000 0.00038 0.00038 2.30657 R29 2.66507 -0.00026 0.00000 -0.00092 -0.00091 2.66416 R30 2.06527 -0.00058 0.00000 -0.00108 -0.00107 2.06420 R31 2.06539 0.00018 0.00000 -0.00049 -0.00048 2.06491 A1 2.10453 -0.00096 0.00000 -0.00347 -0.00348 2.10104 A2 2.08908 0.00085 0.00000 0.00195 0.00195 2.09103 A3 1.62027 0.00064 0.00000 0.00003 0.00004 1.62031 A4 1.45253 0.00003 0.00000 -0.00214 -0.00213 1.45040 A5 2.02199 -0.00002 0.00000 0.00103 0.00104 2.02303 A6 1.41072 0.00017 0.00000 0.00231 0.00231 1.41304 A7 1.74084 -0.00041 0.00000 -0.00065 -0.00067 1.74018 A8 2.20034 -0.00031 0.00000 -0.00035 -0.00037 2.19996 A9 2.10191 0.00093 0.00000 0.00357 0.00356 2.10546 A10 2.08924 -0.00095 0.00000 -0.00284 -0.00284 2.08641 A11 1.61569 -0.00053 0.00000 0.00057 0.00058 1.61627 A12 1.44271 0.00002 0.00000 0.00240 0.00241 1.44511 A13 2.02349 0.00009 0.00000 -0.00129 -0.00129 2.02220 A14 1.41601 -0.00006 0.00000 -0.00038 -0.00037 1.41563 A15 1.74524 0.00047 0.00000 0.00109 0.00107 1.74631 A16 2.20684 0.00031 0.00000 0.00098 0.00096 2.20780 A17 2.06031 -0.00080 0.00000 0.00088 0.00087 2.06119 A18 2.10718 0.00085 0.00000 0.00174 0.00174 2.10893 A19 2.10304 -0.00005 0.00000 -0.00273 -0.00272 2.10031 A20 2.06268 0.00078 0.00000 -0.00110 -0.00111 2.06157 A21 2.10870 -0.00085 0.00000 -0.00159 -0.00159 2.10711 A22 2.09853 0.00010 0.00000 0.00325 0.00326 2.10179 A23 1.92526 0.00006 0.00000 -0.00169 -0.00172 1.92354 A24 1.87483 -0.00034 0.00000 -0.00107 -0.00106 1.87377 A25 1.97813 0.00070 0.00000 0.00346 0.00344 1.98157 A26 1.85454 0.00000 0.00000 -0.00055 -0.00056 1.85398 A27 1.92155 -0.00041 0.00000 -0.00091 -0.00088 1.92067 A28 1.90472 -0.00004 0.00000 0.00054 0.00054 1.90527 A29 1.87720 0.00030 0.00000 -0.00467 -0.00469 1.87250 A30 1.98317 -0.00056 0.00000 -0.00259 -0.00260 1.98057 A31 1.87179 0.00024 0.00000 -0.00110 -0.00108 1.87071 A32 1.92188 -0.00004 0.00000 0.00234 0.00230 1.92418 A33 1.90224 -0.00002 0.00000 0.00192 0.00191 1.90415 A34 1.92307 0.00049 0.00000 -0.00041 -0.00037 1.92270 A35 1.85659 -0.00009 0.00000 0.00000 -0.00001 1.85658 A36 1.84728 -0.00001 0.00000 0.00551 0.00548 1.85276 A37 1.88430 -0.00032 0.00000 -0.00054 -0.00055 1.88375 A38 1.55501 -0.00016 0.00000 -0.00987 -0.00987 1.54513 A39 1.60992 -0.00002 0.00000 0.00104 0.00102 1.61094 A40 1.54684 0.00008 0.00000 0.00607 0.00609 1.55293 A41 1.90351 -0.00015 0.00000 -0.00080 -0.00079 1.90272 A42 2.02615 -0.00001 0.00000 0.00071 0.00072 2.02686 A43 2.35352 0.00016 0.00000 0.00008 0.00008 2.35360 A44 1.53932 -0.00001 0.00000 0.00130 0.00128 1.54060 A45 1.60916 -0.00033 0.00000 0.00096 0.00095 1.61011 A46 1.55601 0.00029 0.00000 -0.00095 -0.00094 1.55507 A47 1.90277 0.00033 0.00000 0.00060 0.00061 1.90338 A48 2.02723 -0.00020 0.00000 -0.00066 -0.00066 2.02657 A49 2.35318 -0.00013 0.00000 0.00006 0.00006 2.35324 A50 1.73882 -0.00033 0.00000 -0.00133 -0.00133 1.73749 A51 1.87597 -0.00019 0.00000 -0.00036 -0.00036 1.87561 A52 1.56400 -0.00037 0.00000 -0.00183 -0.00183 1.56217 A53 2.31590 0.00000 0.00000 0.00095 0.00095 2.31685 A54 1.29661 0.00017 0.00000 0.00266 0.00265 1.29926 A55 1.86712 0.00047 0.00000 0.00111 0.00109 1.86821 A56 2.10416 -0.00025 0.00000 -0.00161 -0.00160 2.10256 A57 2.20079 -0.00020 0.00000 -0.00092 -0.00092 2.19987 A58 1.74196 0.00025 0.00000 -0.00171 -0.00171 1.74026 A59 1.87454 -0.00002 0.00000 0.00001 0.00001 1.87454 A60 1.56739 0.00026 0.00000 -0.00075 -0.00075 1.56664 A61 2.31803 -0.00018 0.00000 -0.00174 -0.00174 2.31629 A62 1.30818 0.00000 0.00000 -0.00349 -0.00348 1.30469 A63 1.86705 -0.00033 0.00000 -0.00040 -0.00041 1.86664 A64 2.09599 0.00032 0.00000 0.00335 0.00333 2.09932 A65 2.19798 0.00006 0.00000 0.00110 0.00109 2.19908 D1 -2.94519 -0.00041 0.00000 -0.00050 -0.00052 -2.94571 D2 0.02250 -0.00020 0.00000 0.00346 0.00345 0.02595 D3 0.59896 -0.00003 0.00000 0.00066 0.00064 0.59960 D4 -2.71652 0.00018 0.00000 0.00462 0.00460 -2.71192 D5 -1.19702 -0.00009 0.00000 0.00104 0.00104 -1.19599 D6 1.77068 0.00012 0.00000 0.00500 0.00500 1.77567 D7 -1.63396 0.00008 0.00000 0.00185 0.00185 -1.63210 D8 1.33374 0.00029 0.00000 0.00581 0.00582 1.33956 D9 -2.71909 -0.00073 0.00000 -0.01032 -0.01033 -2.72942 D10 1.54993 -0.00057 0.00000 -0.00818 -0.00818 1.54175 D11 -0.55546 -0.00071 0.00000 -0.01027 -0.01027 -0.56574 D12 0.80668 -0.00014 0.00000 -0.00818 -0.00820 0.79848 D13 -1.20748 0.00002 0.00000 -0.00604 -0.00605 -1.21353 D14 2.97031 -0.00013 0.00000 -0.00813 -0.00814 2.96217 D15 -0.99198 0.00000 0.00000 -0.01016 -0.01017 -1.00214 D16 -3.00614 0.00016 0.00000 -0.00802 -0.00802 -3.01416 D17 1.17165 0.00002 0.00000 -0.01011 -0.01011 1.16154 D18 -0.89834 -0.00017 0.00000 -0.01196 -0.01197 -0.91031 D19 -2.91250 -0.00001 0.00000 -0.00982 -0.00983 -2.92232 D20 1.26529 -0.00015 0.00000 -0.01191 -0.01192 1.25337 D21 2.97601 0.00094 0.00000 0.00300 0.00300 2.97901 D22 1.03194 0.00121 0.00000 0.00413 0.00414 1.03608 D23 0.86798 -0.00001 0.00000 0.00110 0.00109 0.86908 D24 -1.07609 0.00026 0.00000 0.00223 0.00223 -1.07386 D25 2.94436 -0.00019 0.00000 0.00195 0.00197 2.94633 D26 -0.02782 -0.00013 0.00000 0.00293 0.00293 -0.02488 D27 -0.60215 0.00003 0.00000 0.00004 0.00006 -0.60209 D28 2.70886 0.00009 0.00000 0.00101 0.00103 2.70988 D29 1.19626 0.00008 0.00000 0.00114 0.00114 1.19740 D30 -1.77592 0.00014 0.00000 0.00211 0.00211 -1.77382 D31 1.63238 0.00014 0.00000 0.00189 0.00189 1.63427 D32 -1.33980 0.00020 0.00000 0.00287 0.00286 -1.33694 D33 0.59370 -0.00075 0.00000 -0.00954 -0.00954 0.58416 D34 -1.50961 -0.00054 0.00000 -0.00958 -0.00958 -1.51919 D35 2.76044 -0.00055 0.00000 -0.01018 -0.01016 2.75027 D36 -2.93523 -0.00034 0.00000 -0.01025 -0.01024 -2.94547 D37 1.24465 -0.00012 0.00000 -0.01029 -0.01028 1.23436 D38 -0.76849 -0.00014 0.00000 -0.01089 -0.01087 -0.77936 D39 -1.13071 -0.00015 0.00000 -0.01011 -0.01010 -1.14081 D40 3.04917 0.00006 0.00000 -0.01015 -0.01015 3.03902 D41 1.03603 0.00005 0.00000 -0.01074 -0.01073 1.02530 D42 -1.21787 -0.00017 0.00000 -0.01124 -0.01124 -1.22910 D43 2.96201 0.00005 0.00000 -0.01128 -0.01128 2.95073 D44 0.94887 0.00003 0.00000 -0.01187 -0.01186 0.93701 D45 -2.98411 0.00086 0.00000 0.00351 0.00351 -2.98060 D46 -1.04081 0.00118 0.00000 0.00407 0.00406 -1.03675 D47 -0.87628 -0.00017 0.00000 0.00089 0.00090 -0.87538 D48 1.06703 0.00015 0.00000 0.00145 0.00144 1.06847 D49 -0.00622 0.00016 0.00000 0.00364 0.00364 -0.00258 D50 -2.97496 0.00005 0.00000 0.00020 0.00019 -2.97478 D51 2.96638 0.00019 0.00000 0.00312 0.00313 2.96951 D52 -0.00236 0.00008 0.00000 -0.00032 -0.00032 -0.00269 D53 0.72466 0.00026 0.00000 0.01058 0.01056 0.73522 D54 2.75154 -0.00011 0.00000 0.00815 0.00813 2.75967 D55 -1.47129 -0.00038 0.00000 0.00800 0.00800 -1.46329 D56 -0.02288 -0.00016 0.00000 0.00947 0.00947 -0.01341 D57 2.06319 -0.00023 0.00000 0.00774 0.00776 2.07095 D58 -2.18897 -0.00007 0.00000 0.00862 0.00865 -2.18032 D59 2.14278 0.00012 0.00000 0.00908 0.00906 2.15184 D60 -2.05434 0.00004 0.00000 0.00736 0.00735 -2.04700 D61 -0.02332 0.00020 0.00000 0.00824 0.00824 -0.01508 D62 -2.11127 -0.00015 0.00000 0.00822 0.00821 -2.10306 D63 -0.02521 -0.00022 0.00000 0.00649 0.00649 -0.01871 D64 2.00582 -0.00006 0.00000 0.00737 0.00739 2.01321 D65 1.84420 0.00024 0.00000 -0.00780 -0.00778 1.83641 D66 -0.05772 -0.00010 0.00000 -0.00842 -0.00841 -0.06613 D67 -2.41094 0.00002 0.00000 -0.00846 -0.00845 -2.41939 D68 -0.75957 0.00024 0.00000 0.01146 0.01149 -0.74808 D69 1.44153 -0.00016 0.00000 0.00952 0.00954 1.45106 D70 -2.78229 0.00002 0.00000 0.01158 0.01161 -2.77068 D71 -1.81627 -0.00009 0.00000 -0.00930 -0.00932 -1.82559 D72 0.08690 -0.00025 0.00000 -0.01046 -0.01047 0.07643 D73 2.44014 -0.00009 0.00000 -0.01018 -0.01017 2.42998 D74 1.61181 -0.00001 0.00000 0.00377 0.00375 1.61556 D75 0.00508 0.00007 0.00000 0.00607 0.00607 0.01114 D76 -3.13500 -0.00001 0.00000 0.00567 0.00566 -3.12933 D77 -1.60753 0.00029 0.00000 -0.00585 -0.00584 -1.61337 D78 -0.00700 -0.00006 0.00000 -0.00440 -0.00440 -0.01141 D79 3.13680 -0.00003 0.00000 -0.00546 -0.00545 3.13135 D80 0.38155 -0.00005 0.00000 0.00405 0.00406 0.38561 D81 0.78717 0.00012 0.00000 0.00521 0.00522 0.79239 D82 -1.56871 0.00014 0.00000 0.00463 0.00465 -1.56406 D83 2.03387 0.00014 0.00000 0.00753 0.00754 2.04140 D84 1.94916 -0.00024 0.00000 -0.00607 -0.00607 1.94309 D85 2.35478 -0.00007 0.00000 -0.00491 -0.00491 2.34987 D86 -0.00111 -0.00005 0.00000 -0.00548 -0.00548 -0.00659 D87 -2.68171 -0.00005 0.00000 -0.00259 -0.00259 -2.68431 D88 -1.19436 -0.00015 0.00000 -0.00555 -0.00555 -1.19992 D89 -0.78874 0.00002 0.00000 -0.00439 -0.00439 -0.79313 D90 3.13856 0.00005 0.00000 -0.00497 -0.00497 3.13359 D91 0.45795 0.00004 0.00000 -0.00208 -0.00208 0.45587 D92 -0.39290 -0.00006 0.00000 0.00347 0.00346 -0.38944 D93 -0.80261 0.00010 0.00000 0.00501 0.00500 -0.79760 D94 1.55703 -0.00008 0.00000 0.00268 0.00267 1.55970 D95 -2.06659 0.00000 0.00000 0.01018 0.01018 -2.05641 D96 -1.94361 0.00005 0.00000 0.00175 0.00176 -1.94185 D97 -2.35331 0.00021 0.00000 0.00329 0.00330 -2.35002 D98 0.00632 0.00003 0.00000 0.00096 0.00096 0.00728 D99 2.66589 0.00012 0.00000 0.00846 0.00847 2.67436 D100 1.19518 0.00002 0.00000 0.00308 0.00308 1.19826 D101 0.78548 0.00018 0.00000 0.00463 0.00462 0.79010 D102 -3.13808 0.00000 0.00000 0.00229 0.00229 -3.13579 D103 -0.47851 0.00008 0.00000 0.00979 0.00980 -0.46871 D104 -0.00016 0.00040 0.00000 0.00177 0.00177 0.00161 D105 -0.00471 0.00020 0.00000 0.00130 0.00130 -0.00341 D106 -1.85716 0.00026 0.00000 0.00386 0.00386 -1.85330 D107 1.80270 0.00009 0.00000 -0.00497 -0.00497 1.79774 D108 0.00767 0.00021 0.00000 0.00160 0.00160 0.00927 D109 0.00312 0.00000 0.00000 0.00113 0.00113 0.00425 D110 -1.84932 0.00007 0.00000 0.00368 0.00369 -1.84564 D111 1.81054 -0.00010 0.00000 -0.00514 -0.00514 1.80540 D112 1.85391 0.00015 0.00000 0.00059 0.00059 1.85450 D113 1.84936 -0.00006 0.00000 0.00012 0.00012 1.84948 D114 -0.00308 0.00001 0.00000 0.00268 0.00267 -0.00041 D115 -2.62641 -0.00016 0.00000 -0.00615 -0.00615 -2.63256 D116 -1.78156 0.00015 0.00000 -0.00269 -0.00270 -1.78426 D117 -1.78611 -0.00006 0.00000 -0.00316 -0.00316 -1.78928 D118 2.64463 0.00001 0.00000 -0.00061 -0.00061 2.64402 D119 0.02130 -0.00016 0.00000 -0.00943 -0.00943 0.01187 Item Value Threshold Converged? Maximum Force 0.006279 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.024852 0.001800 NO RMS Displacement 0.005374 0.001200 NO Predicted change in Energy=-1.564657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387444 1.353078 0.135617 2 6 0 1.384104 -1.357395 0.138897 3 6 0 2.319625 -0.700004 -0.662542 4 6 0 2.320776 0.696842 -0.661597 5 1 0 1.228658 2.438301 0.029382 6 1 0 1.219910 -2.442662 0.035751 7 1 0 2.925005 -1.255455 -1.393427 8 1 0 2.928262 1.253455 -1.389174 9 6 0 0.980990 0.760436 1.440324 10 1 0 -0.032816 1.141432 1.740857 11 1 0 1.702031 1.136403 2.219298 12 6 0 0.988901 -0.761860 1.445324 13 1 0 1.728602 -1.123998 2.213420 14 1 0 -0.015336 -1.153395 1.763332 15 8 0 -2.065501 0.001628 0.276867 16 6 0 -1.411964 -1.138475 -0.233008 17 6 0 -1.410655 1.141304 -0.232372 18 6 0 -0.279646 -0.703475 -1.094795 19 8 0 -1.870412 -2.217651 0.106271 20 6 0 -0.278116 0.706336 -1.094498 21 8 0 -1.866773 2.220621 0.109463 22 1 0 0.082076 -1.346424 -1.900372 23 1 0 0.075744 1.348365 -1.904799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710477 0.000000 3 C 2.391895 1.396305 0.000000 4 C 1.391870 2.395419 1.396847 0.000000 5 H 1.101911 3.800456 3.393807 2.168606 0.000000 6 H 3.800748 1.102454 2.175741 3.399219 4.880976 7 H 3.392125 2.175496 1.099638 2.170745 4.306485 8 H 2.170030 3.396463 2.171275 1.099193 2.510939 9 C 1.489527 2.518218 2.889096 2.493420 2.206202 10 H 2.153771 3.289085 3.834214 3.392468 2.490448 11 H 2.118405 3.263154 3.472581 2.979197 2.591284 12 C 2.519352 1.489160 2.493542 2.888047 3.507621 13 H 3.251086 2.115845 2.966520 3.454251 4.208318 14 H 3.301463 2.153797 3.397421 3.842015 4.177844 15 O 3.710687 3.710223 4.539175 4.539104 4.104888 16 C 3.765687 2.829175 3.781733 4.181557 4.453656 17 C 2.830128 3.767229 4.182158 3.782243 2.952404 18 C 2.919335 2.172020 2.634969 2.985087 3.661901 19 O 4.833694 3.366450 4.522249 5.162359 5.593571 20 C 2.169227 2.922879 2.985403 2.634717 2.556008 21 O 3.367973 4.834384 5.162554 4.522389 3.104108 22 H 3.624437 2.419507 2.637557 3.274336 4.400312 23 H 2.425670 3.634506 3.282380 2.647679 2.501646 6 7 8 9 10 6 H 0.000000 7 H 2.521778 0.000000 8 H 4.313950 2.508916 0.000000 9 C 3.505674 3.984113 3.470014 0.000000 10 H 4.162024 4.931279 4.310177 1.123958 0.000000 11 H 4.220193 4.502047 3.812927 1.126078 1.799619 12 C 2.205755 3.471403 3.982084 1.522325 2.180314 13 H 2.596129 3.802368 4.479973 2.169721 2.908278 14 H 2.484467 4.315223 4.939230 2.181685 2.295004 15 O 4.102027 5.410665 5.411140 3.348213 2.752132 16 C 2.949558 4.491052 5.088772 3.483121 3.316047 17 C 4.453827 5.088266 4.491878 2.943287 2.406673 18 C 2.559604 3.265524 3.769205 3.187330 3.391981 19 O 3.099305 5.115754 6.108372 4.333497 4.163181 20 C 3.665752 3.768018 3.266042 2.830830 2.879014 21 O 5.592786 6.107611 5.116022 3.465990 2.681322 22 H 2.498996 2.889207 3.888633 4.050575 4.411483 23 H 4.409846 3.893542 2.900299 3.514965 3.653138 11 12 13 14 15 11 H 0.000000 12 C 2.170483 0.000000 13 H 2.260565 1.126176 0.000000 14 H 2.898350 1.123798 1.801323 0.000000 15 O 4.388058 3.358211 4.405961 2.783313 0.000000 16 C 4.570103 2.953436 3.981001 2.436425 1.409581 17 C 3.962263 3.492072 4.579129 3.345952 1.409613 18 C 4.277314 2.839863 3.892838 2.905371 2.359642 19 O 5.336377 3.476789 4.311503 2.705513 2.234360 20 C 3.884223 3.195564 4.280112 3.419773 2.360510 21 O 4.285241 4.339884 5.342268 4.188924 2.234155 22 H 5.075467 3.515356 4.436644 3.670079 3.342111 23 H 4.438233 4.063278 5.079788 4.440978 3.340404 16 17 18 19 20 16 C 0.000000 17 C 2.279779 0.000000 18 C 1.487966 2.329413 0.000000 19 O 1.220618 3.407144 2.503163 0.000000 20 C 2.330473 1.488323 1.409812 3.539344 0.000000 21 O 3.407002 1.220582 3.538298 4.438275 2.503281 22 H 2.248444 3.346529 1.092328 2.932211 2.234501 23 H 3.345523 2.247057 2.234380 4.533034 1.092705 21 22 23 21 O 0.000000 22 H 4.534452 0.000000 23 H 2.931118 2.694799 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 -1.369863 -1.355171 0.132621 2 6 0 -1.371045 1.355304 0.134849 3 6 0 -2.306164 0.696041 -0.665520 4 6 0 -2.304983 -0.700804 -0.664033 5 1 0 -1.209357 -2.440169 0.026669 6 1 0 -1.208752 2.440804 0.031141 7 1 0 -2.913107 1.250197 -1.396091 8 1 0 -2.912171 -1.258713 -1.390865 9 6 0 -0.963262 -0.761345 1.436745 10 1 0 0.051439 -1.140532 1.736542 11 1 0 -1.682997 -1.138213 2.216492 12 6 0 -0.973711 0.760938 1.441162 13 1 0 -1.713346 1.122138 2.209762 14 1 0 0.030148 1.154271 1.758144 15 8 0 2.080944 0.002094 0.270340 16 6 0 1.425060 1.140907 -0.239407 17 6 0 1.427558 -1.138870 -0.237887 18 6 0 0.292720 0.703683 -1.100038 19 8 0 1.882001 2.220979 0.099055 20 6 0 0.293543 -0.706129 -1.099195 21 8 0 1.885774 -2.217292 0.103968 22 1 0 -0.070776 1.345714 -1.905549 23 1 0 -0.059949 -1.349061 -1.908938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198988 0.8806876 0.6753056 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5374841541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503899126118E-01 A.U. after 14 cycles Convg = 0.5474D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001644974 0.001405985 0.001364176 2 6 0.001643990 0.000892065 -0.001603211 3 6 -0.001163346 -0.001434091 0.000876387 4 6 0.001467378 -0.001516054 -0.001246692 5 1 -0.000101508 0.000411375 0.000252663 6 1 0.000269991 0.000245215 -0.000122182 7 1 -0.000156878 -0.000068876 0.000205906 8 1 0.000237731 -0.000000631 -0.000266309 9 6 -0.000250102 -0.000106243 0.000363811 10 1 -0.000047946 -0.000025439 0.000127346 11 1 0.000092378 -0.000044884 -0.000006128 12 6 0.000075556 0.000274257 -0.000003340 13 1 -0.000111934 -0.000061801 0.000209479 14 1 -0.000163447 0.000201579 -0.000095123 15 8 -0.000063221 -0.000000431 0.000184940 16 6 0.000107458 -0.000036699 0.000178307 17 6 0.000055620 0.000123620 0.000243994 18 6 0.000327401 -0.000217316 0.000121521 19 8 0.000019094 0.000235642 -0.000078707 20 6 -0.000539500 -0.000050285 -0.000394775 21 8 -0.000131856 -0.000123088 -0.000169852 22 1 -0.000175546 -0.000041936 -0.000265182 23 1 0.000253661 -0.000061963 0.000122972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644974 RMS 0.000601080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002604528 RMS 0.000261629 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08252 -0.01430 0.00421 0.00866 0.01043 Eigenvalues --- 0.01356 0.01749 0.01836 0.01933 0.02220 Eigenvalues --- 0.02329 0.02420 0.02566 0.02758 0.02975 Eigenvalues --- 0.03081 0.03114 0.03773 0.03989 0.04451 Eigenvalues --- 0.04734 0.05087 0.05876 0.06058 0.06661 Eigenvalues --- 0.06766 0.07983 0.08664 0.08769 0.10878 Eigenvalues --- 0.11109 0.11914 0.12655 0.14122 0.15645 Eigenvalues --- 0.15676 0.16500 0.17533 0.18084 0.18165 Eigenvalues --- 0.24042 0.25238 0.26240 0.26271 0.27664 Eigenvalues --- 0.28505 0.29048 0.29326 0.29460 0.29888 Eigenvalues --- 0.31182 0.31338 0.31879 0.33939 0.34043 Eigenvalues --- 0.34649 0.41784 0.42372 0.45325 0.47642 Eigenvalues --- 0.60528 0.94883 0.96921 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R15 R10 1 -0.38870 -0.38767 -0.20368 -0.20342 -0.18753 R5 D115 D118 D99 D95 1 -0.16214 0.16161 -0.15723 -0.14411 -0.14158 RFO step: Lambda0=1.311008763D-08 Lambda=-1.43232915D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.03492057 RMS(Int)= 0.00148586 Iteration 2 RMS(Cart)= 0.00135157 RMS(Int)= 0.00069040 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00069040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 0.00260 0.00000 0.04710 0.04701 2.67726 R2 2.08231 0.00029 0.00000 0.00528 0.00520 2.08752 R3 2.81480 0.00007 0.00000 0.00242 0.00220 2.81700 R4 4.09925 -0.00004 0.00000 0.04902 0.04878 4.14803 R5 4.58385 0.00002 0.00000 0.02368 0.02390 4.60776 R6 2.63863 -0.00198 0.00000 -0.03157 -0.03165 2.60698 R7 2.08334 -0.00025 0.00000 -0.00325 -0.00345 2.07989 R8 2.81411 0.00066 0.00000 0.01290 0.01263 2.82674 R9 4.10452 0.00010 0.00000 -0.05534 -0.05542 4.04910 R10 4.57221 0.00004 0.00000 -0.01389 -0.01394 4.55827 R11 2.63966 0.00012 0.00000 0.00178 0.00160 2.64126 R12 2.07801 -0.00019 0.00000 -0.00304 -0.00304 2.07498 R13 2.07717 0.00031 0.00000 0.00554 0.00554 2.08271 R14 4.83016 0.00016 0.00000 0.05282 0.05305 4.88321 R15 4.83695 0.00000 0.00000 -0.04049 -0.04022 4.79673 R16 2.12397 0.00006 0.00000 0.00015 0.00079 2.12476 R17 2.12798 0.00004 0.00000 0.00081 0.00081 2.12879 R18 2.87678 -0.00013 0.00000 -0.00705 -0.00530 2.87148 R19 4.54795 0.00011 0.00000 0.14626 0.14594 4.69389 R20 2.12816 0.00009 0.00000 0.00074 0.00074 2.12890 R21 2.12367 0.00001 0.00000 0.00131 0.00154 2.12520 R22 4.60418 -0.00019 0.00000 -0.16893 -0.16879 4.43539 R23 2.66372 0.00005 0.00000 -0.00041 -0.00181 2.66191 R24 2.66378 -0.00008 0.00000 0.00224 0.00111 2.66489 R25 2.81185 0.00009 0.00000 0.00549 0.00553 2.81738 R26 2.30663 -0.00024 0.00000 -0.00165 -0.00165 2.30498 R27 2.81252 0.00015 0.00000 0.00085 0.00104 2.81357 R28 2.30657 -0.00011 0.00000 -0.00066 -0.00066 2.30590 R29 2.66416 0.00010 0.00000 0.00191 0.00191 2.66607 R30 2.06420 0.00021 0.00000 0.00397 0.00425 2.06845 R31 2.06491 -0.00008 0.00000 -0.00214 -0.00193 2.06299 A1 2.10104 0.00038 0.00000 0.01771 0.01740 2.11844 A2 2.09103 -0.00032 0.00000 -0.01723 -0.01701 2.07403 A3 1.62031 -0.00021 0.00000 -0.01820 -0.01774 1.60257 A4 1.45040 -0.00003 0.00000 -0.00951 -0.00914 1.44127 A5 2.02303 -0.00003 0.00000 -0.00095 -0.00073 2.02230 A6 1.41304 0.00004 0.00000 0.00534 0.00550 1.41854 A7 1.74018 0.00011 0.00000 0.01722 0.01622 1.75640 A8 2.19996 0.00009 0.00000 0.01453 0.01355 2.21351 A9 2.10546 -0.00042 0.00000 -0.01857 -0.01889 2.08657 A10 2.08641 0.00038 0.00000 0.01356 0.01365 2.10006 A11 1.61627 0.00025 0.00000 0.01521 0.01546 1.63173 A12 1.44511 0.00002 0.00000 0.00685 0.00712 1.45224 A13 2.02220 0.00001 0.00000 -0.00357 -0.00345 2.01876 A14 1.41563 0.00003 0.00000 0.00405 0.00421 1.41985 A15 1.74631 -0.00023 0.00000 -0.00051 -0.00138 1.74493 A16 2.20780 -0.00018 0.00000 0.00178 0.00089 2.20870 A17 2.06119 0.00027 0.00000 0.00222 0.00204 2.06323 A18 2.10893 -0.00032 0.00000 -0.00884 -0.00875 2.10018 A19 2.10031 0.00005 0.00000 0.00524 0.00531 2.10562 A20 2.06157 -0.00034 0.00000 -0.00622 -0.00642 2.05516 A21 2.10711 0.00035 0.00000 0.00935 0.00942 2.11653 A22 2.10179 -0.00001 0.00000 -0.00156 -0.00146 2.10033 A23 1.92354 -0.00001 0.00000 -0.00359 -0.00530 1.91824 A24 1.87377 0.00012 0.00000 -0.00091 0.00049 1.87426 A25 1.98157 -0.00020 0.00000 -0.00348 -0.00517 1.97641 A26 1.85398 0.00000 0.00000 0.00488 0.00430 1.85828 A27 1.92067 0.00013 0.00000 0.00822 0.01139 1.93206 A28 1.90527 -0.00003 0.00000 -0.00485 -0.00546 1.89980 A29 1.87250 -0.00005 0.00000 -0.06675 -0.06711 1.80539 A30 1.98057 0.00024 0.00000 0.00432 0.00318 1.98375 A31 1.87071 -0.00006 0.00000 0.00102 0.00227 1.87298 A32 1.92418 0.00005 0.00000 0.01685 0.01484 1.93902 A33 1.90415 -0.00002 0.00000 0.00287 0.00214 1.90629 A34 1.92270 -0.00021 0.00000 -0.01480 -0.01190 1.91079 A35 1.85658 -0.00002 0.00000 -0.01096 -0.01133 1.84526 A36 1.85276 0.00007 0.00000 0.03779 0.03619 1.88896 A37 1.88375 -0.00006 0.00000 -0.00300 -0.00345 1.88030 A38 1.54513 -0.00003 0.00000 -0.08304 -0.08374 1.46139 A39 1.61094 0.00002 0.00000 0.01918 0.01842 1.62936 A40 1.55293 0.00003 0.00000 0.04550 0.04652 1.59945 A41 1.90272 0.00019 0.00000 0.00447 0.00488 1.90761 A42 2.02686 -0.00015 0.00000 -0.00225 -0.00207 2.02479 A43 2.35360 -0.00004 0.00000 -0.00222 -0.00282 2.35078 A44 1.54060 -0.00007 0.00000 0.01646 0.01611 1.55671 A45 1.61011 0.00007 0.00000 0.02538 0.02404 1.63415 A46 1.55507 0.00001 0.00000 -0.02970 -0.02858 1.52649 A47 1.90338 -0.00003 0.00000 0.00071 0.00115 1.90452 A48 2.02657 -0.00004 0.00000 -0.00469 -0.00524 2.02133 A49 2.35324 0.00007 0.00000 0.00399 0.00407 2.35731 A50 1.73749 0.00012 0.00000 -0.01720 -0.01736 1.72013 A51 1.87561 0.00005 0.00000 -0.00396 -0.00418 1.87143 A52 1.56217 0.00016 0.00000 -0.01567 -0.01559 1.54658 A53 2.31685 -0.00001 0.00000 -0.00122 -0.00155 2.31530 A54 1.29926 -0.00001 0.00000 0.01508 0.01501 1.31427 A55 1.86821 -0.00023 0.00000 -0.00546 -0.00602 1.86219 A56 2.10256 0.00015 0.00000 0.00025 0.00062 2.10318 A57 2.19987 0.00006 0.00000 0.00534 0.00565 2.20553 A58 1.74026 -0.00010 0.00000 -0.02267 -0.02265 1.71761 A59 1.87454 -0.00002 0.00000 0.00389 0.00359 1.87814 A60 1.56664 -0.00012 0.00000 -0.01509 -0.01485 1.55179 A61 2.31629 0.00003 0.00000 -0.00025 -0.00057 2.31573 A62 1.30469 0.00002 0.00000 -0.00690 -0.00679 1.29790 A63 1.86664 0.00013 0.00000 0.00287 0.00231 1.86895 A64 2.09932 -0.00001 0.00000 0.01550 0.01556 2.11489 A65 2.19908 -0.00009 0.00000 -0.00331 -0.00315 2.19593 D1 -2.94571 0.00007 0.00000 0.00905 0.00888 -2.93683 D2 0.02595 0.00002 0.00000 0.01931 0.01924 0.04519 D3 0.59960 -0.00003 0.00000 0.01065 0.01013 0.60973 D4 -2.71192 -0.00007 0.00000 0.02091 0.02049 -2.69144 D5 -1.19599 0.00003 0.00000 0.00459 0.00464 -1.19135 D6 1.77567 -0.00001 0.00000 0.01485 0.01499 1.79067 D7 -1.63210 -0.00002 0.00000 0.00441 0.00451 -1.62760 D8 1.33956 -0.00006 0.00000 0.01468 0.01486 1.35442 D9 -2.72942 0.00024 0.00000 -0.07143 -0.07223 -2.80165 D10 1.54175 0.00018 0.00000 -0.07485 -0.07484 1.46692 D11 -0.56574 0.00026 0.00000 -0.06595 -0.06514 -0.63088 D12 0.79848 0.00005 0.00000 -0.07432 -0.07541 0.72307 D13 -1.21353 0.00000 0.00000 -0.07774 -0.07801 -1.29154 D14 2.96217 0.00007 0.00000 -0.06884 -0.06832 2.89385 D15 -1.00214 -0.00002 0.00000 -0.08704 -0.08799 -1.09013 D16 -3.01416 -0.00008 0.00000 -0.09045 -0.09059 -3.10475 D17 1.16154 -0.00001 0.00000 -0.08156 -0.08090 1.08064 D18 -0.91031 -0.00002 0.00000 -0.08948 -0.09052 -1.00083 D19 -2.92232 -0.00008 0.00000 -0.09290 -0.09312 -3.01545 D20 1.25337 0.00000 0.00000 -0.08400 -0.08343 1.16994 D21 2.97901 -0.00035 0.00000 -0.02548 -0.02594 2.95307 D22 1.03608 -0.00044 0.00000 -0.02066 -0.02045 1.01563 D23 0.86908 0.00001 0.00000 -0.00638 -0.00682 0.86225 D24 -1.07386 -0.00008 0.00000 -0.00156 -0.00134 -1.07519 D25 2.94633 0.00010 0.00000 0.02146 0.02146 2.96779 D26 -0.02488 0.00005 0.00000 0.03001 0.02991 0.00503 D27 -0.60209 0.00004 0.00000 -0.00336 -0.00294 -0.60503 D28 2.70988 -0.00001 0.00000 0.00518 0.00551 2.71539 D29 1.19740 -0.00002 0.00000 0.00747 0.00741 1.20481 D30 -1.77382 -0.00007 0.00000 0.01602 0.01586 -1.75795 D31 1.63427 -0.00006 0.00000 0.00686 0.00676 1.64103 D32 -1.33694 -0.00011 0.00000 0.01540 0.01521 -1.32173 D33 0.58416 0.00023 0.00000 -0.05114 -0.05186 0.53231 D34 -1.51919 0.00015 0.00000 -0.05809 -0.05808 -1.57727 D35 2.75027 0.00017 0.00000 -0.05439 -0.05363 2.69664 D36 -2.94547 0.00007 0.00000 -0.07848 -0.07906 -3.02453 D37 1.23436 -0.00001 0.00000 -0.08543 -0.08529 1.14907 D38 -0.77936 0.00001 0.00000 -0.08173 -0.08084 -0.86020 D39 -1.14081 -0.00002 0.00000 -0.07240 -0.07310 -1.21392 D40 3.03902 -0.00011 0.00000 -0.07936 -0.07933 2.95969 D41 1.02530 -0.00008 0.00000 -0.07565 -0.07488 0.95042 D42 -1.22910 0.00000 0.00000 -0.07474 -0.07554 -1.30464 D43 2.95073 -0.00008 0.00000 -0.08170 -0.08177 2.86896 D44 0.93701 -0.00006 0.00000 -0.07799 -0.07732 0.85969 D45 -2.98060 -0.00030 0.00000 -0.01202 -0.01171 -2.99231 D46 -1.03675 -0.00049 0.00000 -0.02613 -0.02634 -1.06308 D47 -0.87538 0.00011 0.00000 0.00537 0.00580 -0.86958 D48 1.06847 -0.00008 0.00000 -0.00874 -0.00883 1.05965 D49 -0.00258 -0.00006 0.00000 0.02340 0.02332 0.02075 D50 -2.97478 -0.00005 0.00000 0.01206 0.01196 -2.96281 D51 2.96951 -0.00004 0.00000 0.01347 0.01342 2.98293 D52 -0.00269 -0.00003 0.00000 0.00213 0.00206 -0.00063 D53 0.73522 -0.00008 0.00000 0.07263 0.07038 0.80560 D54 2.75967 0.00006 0.00000 0.07244 0.07064 2.83031 D55 -1.46329 0.00009 0.00000 0.07377 0.07266 -1.39063 D56 -0.01341 0.00011 0.00000 0.08886 0.08877 0.07536 D57 2.07095 0.00017 0.00000 0.09493 0.09520 2.16615 D58 -2.18032 0.00002 0.00000 0.07494 0.07613 -2.10419 D59 2.15184 0.00004 0.00000 0.08793 0.08677 2.23860 D60 -2.04700 0.00011 0.00000 0.09399 0.09320 -1.95379 D61 -0.01508 -0.00004 0.00000 0.07400 0.07413 0.05906 D62 -2.10306 0.00010 0.00000 0.09567 0.09525 -2.00782 D63 -0.01871 0.00017 0.00000 0.10174 0.10168 0.08297 D64 2.01321 0.00002 0.00000 0.08175 0.08261 2.09582 D65 1.83641 0.00001 0.00000 -0.07231 -0.07089 1.76553 D66 -0.06613 0.00004 0.00000 -0.07307 -0.07265 -0.13878 D67 -2.41939 -0.00003 0.00000 -0.07630 -0.07572 -2.49511 D68 -0.74808 -0.00005 0.00000 0.08237 0.08398 -0.66410 D69 1.45106 0.00014 0.00000 0.08940 0.09010 1.54116 D70 -2.77068 0.00000 0.00000 0.07870 0.08016 -2.69052 D71 -1.82559 -0.00013 0.00000 -0.08112 -0.08215 -1.90775 D72 0.07643 0.00006 0.00000 -0.07970 -0.08068 -0.00425 D73 2.42998 0.00002 0.00000 -0.07987 -0.07897 2.35101 D74 1.61556 0.00001 0.00000 0.02823 0.02706 1.64262 D75 0.01114 0.00001 0.00000 0.03657 0.03675 0.04789 D76 -3.12933 0.00003 0.00000 0.03821 0.03803 -3.09131 D77 -1.61337 -0.00007 0.00000 -0.05962 -0.05817 -1.67154 D78 -0.01141 -0.00001 0.00000 -0.02710 -0.02717 -0.03858 D79 3.13135 -0.00005 0.00000 -0.03483 -0.03446 3.09690 D80 0.38561 0.00006 0.00000 0.03593 0.03664 0.42225 D81 0.79239 0.00002 0.00000 0.03914 0.03990 0.83230 D82 -1.56406 0.00003 0.00000 0.04873 0.04965 -1.51442 D83 2.04140 0.00007 0.00000 0.04709 0.04772 2.08912 D84 1.94309 0.00004 0.00000 -0.04519 -0.04554 1.89755 D85 2.34987 0.00000 0.00000 -0.04199 -0.04228 2.30759 D86 -0.00659 0.00000 0.00000 -0.03239 -0.03253 -0.03912 D87 -2.68431 0.00005 0.00000 -0.03404 -0.03446 -2.71876 D88 -1.19992 0.00001 0.00000 -0.04726 -0.04715 -1.24707 D89 -0.79313 -0.00004 0.00000 -0.04406 -0.04389 -0.83702 D90 3.13359 -0.00003 0.00000 -0.03447 -0.03414 3.09945 D91 0.45587 0.00002 0.00000 -0.03611 -0.03607 0.41980 D92 -0.38944 -0.00001 0.00000 0.03687 0.03658 -0.35286 D93 -0.79760 -0.00005 0.00000 0.03887 0.03847 -0.75913 D94 1.55970 -0.00003 0.00000 0.03301 0.03228 1.59197 D95 -2.05641 0.00000 0.00000 0.05923 0.05915 -1.99726 D96 -1.94185 0.00004 0.00000 0.01067 0.01114 -1.93071 D97 -2.35002 -0.00001 0.00000 0.01267 0.01303 -2.33698 D98 0.00728 0.00001 0.00000 0.00681 0.00684 0.01412 D99 2.67436 0.00004 0.00000 0.03303 0.03371 2.70807 D100 1.19826 0.00009 0.00000 0.02045 0.02041 1.21868 D101 0.79010 0.00005 0.00000 0.02245 0.02230 0.81240 D102 -3.13579 0.00007 0.00000 0.01658 0.01611 -3.11968 D103 -0.46871 0.00010 0.00000 0.04281 0.04298 -0.42573 D104 0.00161 -0.00014 0.00000 0.01567 0.01568 0.01729 D105 -0.00341 -0.00009 0.00000 0.01892 0.01889 0.01548 D106 -1.85330 -0.00007 0.00000 0.03840 0.03873 -1.81457 D107 1.79774 -0.00013 0.00000 0.00348 0.00358 1.80132 D108 0.00927 -0.00007 0.00000 0.02202 0.02210 0.03137 D109 0.00425 -0.00003 0.00000 0.02526 0.02531 0.02957 D110 -1.84564 0.00000 0.00000 0.04474 0.04515 -1.80048 D111 1.80540 -0.00007 0.00000 0.00982 0.01001 1.81540 D112 1.85450 -0.00008 0.00000 -0.00759 -0.00794 1.84656 D113 1.84948 -0.00003 0.00000 -0.00434 -0.00472 1.84475 D114 -0.00041 -0.00001 0.00000 0.01513 0.01512 0.01471 D115 -2.63256 -0.00007 0.00000 -0.01979 -0.02003 -2.65259 D116 -1.78426 -0.00011 0.00000 -0.00784 -0.00789 -1.79215 D117 -1.78928 -0.00006 0.00000 -0.00459 -0.00467 -1.79395 D118 2.64402 -0.00003 0.00000 0.01488 0.01516 2.65918 D119 0.01187 -0.00010 0.00000 -0.02003 -0.01998 -0.00811 Item Value Threshold Converged? Maximum Force 0.002605 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.193407 0.001800 NO RMS Displacement 0.034940 0.001200 NO Predicted change in Energy=-3.423680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384901 1.376913 0.141342 2 6 0 1.367569 -1.332984 0.126601 3 6 0 2.310362 -0.699596 -0.656430 4 6 0 2.325770 0.697929 -0.671621 5 1 0 1.211632 2.462828 0.036212 6 1 0 1.224867 -2.420191 0.031730 7 1 0 2.911979 -1.273745 -1.373424 8 1 0 2.944320 1.239918 -1.405325 9 6 0 1.009289 0.782591 1.455824 10 1 0 0.033391 1.216520 1.807323 11 1 0 1.788557 1.101212 2.204315 12 6 0 0.944166 -0.735329 1.430861 13 1 0 1.626255 -1.148973 2.226354 14 1 0 -0.091522 -1.070966 1.712724 15 8 0 -2.028684 -0.039904 0.314342 16 6 0 -1.389567 -1.165929 -0.240469 17 6 0 -1.406896 1.110457 -0.213589 18 6 0 -0.267569 -0.715608 -1.112872 19 8 0 -1.848401 -2.251092 0.075228 20 6 0 -0.288709 0.695034 -1.104561 21 8 0 -1.882051 2.178815 0.135414 22 1 0 0.096789 -1.354494 -1.923528 23 1 0 0.064460 1.344004 -1.908233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709993 0.000000 3 C 2.409317 1.379557 0.000000 4 C 1.416744 2.383257 1.397692 0.000000 5 H 1.104666 3.800089 3.418756 2.203906 0.000000 6 H 3.802055 1.100629 2.147629 3.380734 4.883039 7 H 3.413572 2.153785 1.098030 2.173399 4.340534 8 H 2.200621 3.384193 2.173582 1.102124 2.564321 9 C 1.490693 2.524056 2.889860 2.503261 2.208945 10 H 2.151232 3.332391 3.863442 3.416007 2.465435 11 H 2.120096 3.227915 3.420388 2.953345 2.624407 12 C 2.513698 1.495846 2.494906 2.895426 3.499257 13 H 3.284147 2.123615 2.996729 3.506939 4.244259 14 H 3.262082 2.171033 3.394091 3.828498 4.122694 15 O 3.699982 3.638933 4.494988 4.525240 4.103740 16 C 3.782790 2.786476 3.752328 4.178946 4.473329 17 C 2.826855 3.712653 4.158174 3.783222 2.957702 18 C 2.946584 2.142691 2.618076 2.986335 3.689294 19 O 4.860148 3.344850 4.498641 5.165095 5.620175 20 C 2.195041 2.893420 2.983452 2.650085 2.584083 21 O 3.363935 4.784647 5.146708 4.533221 3.108277 22 H 3.658348 2.412131 2.633312 3.278424 4.433442 23 H 2.438320 3.606232 3.284416 2.657093 2.519650 6 7 8 9 10 6 H 0.000000 7 H 2.476922 0.000000 8 H 4.291624 2.514073 0.000000 9 C 3.511742 3.981632 3.484202 0.000000 10 H 4.218770 4.960327 4.335339 1.124377 0.000000 11 H 4.175901 4.438774 3.792694 1.126506 1.803194 12 C 2.207967 3.467881 3.993265 1.519522 2.186539 13 H 2.567778 3.824533 4.542376 2.169171 2.882423 14 H 2.525674 4.311200 4.927347 2.171050 2.292847 15 O 4.041191 5.364799 5.415345 3.347949 2.838969 16 C 2.912479 4.449551 5.091911 3.525429 3.448815 17 C 4.410423 5.067773 4.513322 2.955061 2.483900 18 C 2.538323 3.238661 3.771715 3.236227 3.514432 19 O 3.078224 5.070997 6.111412 4.390407 4.308785 20 C 3.645092 3.767331 3.292390 2.871940 2.975696 21 O 5.551085 6.097499 5.152598 3.471710 2.718494 22 H 2.496258 2.869569 3.886893 4.101197 4.531378 23 H 4.390804 3.904740 2.925293 3.539034 3.717872 11 12 13 14 15 11 H 0.000000 12 C 2.164280 0.000000 13 H 2.256137 1.126568 0.000000 14 H 2.914569 1.124610 1.794619 0.000000 15 O 4.409702 3.250856 4.271346 2.602145 0.000000 16 C 4.606231 2.902597 3.896240 2.347106 1.408622 17 C 4.007152 3.411544 4.500927 3.193665 1.410199 18 C 4.304906 2.817671 3.863263 2.853291 2.365384 19 O 5.385017 3.454520 4.232640 2.675951 2.231374 20 C 3.927935 3.161374 4.261742 3.330876 2.362400 21 O 4.349131 4.261212 5.268246 4.031747 2.230747 22 H 5.092314 3.514732 4.427530 3.652148 3.354676 23 H 4.465927 4.030764 5.074341 4.355197 3.352058 16 17 18 19 20 16 C 0.000000 17 C 2.276610 0.000000 18 C 1.490891 2.332657 0.000000 19 O 1.219743 3.402698 2.503662 0.000000 20 C 2.328460 1.488875 1.410825 3.536128 0.000000 21 O 3.401638 1.220232 3.541533 4.430444 2.505570 22 H 2.253331 3.355733 1.094576 2.929621 2.240510 23 H 3.345952 2.256380 2.232676 4.529666 1.091686 21 22 23 21 O 0.000000 22 H 4.543053 0.000000 23 H 2.943180 2.698735 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 1.412790 1.340491 0.107295 2 6 0 1.303043 -1.366662 0.165111 3 6 0 2.271251 -0.787059 -0.628496 4 6 0 2.334441 0.608214 -0.681055 5 1 0 1.277279 2.428428 -0.028036 6 1 0 1.123841 -2.450559 0.098504 7 1 0 2.856897 -1.400479 -1.325923 8 1 0 2.975204 1.108854 -1.425004 9 6 0 1.009801 0.795007 1.434779 10 1 0 0.047344 1.271180 1.768183 11 1 0 1.795315 1.107075 2.179492 12 6 0 0.893039 -0.719945 1.450105 13 1 0 1.556174 -1.134878 2.260807 14 1 0 -0.155055 -1.012463 1.734149 15 8 0 -2.048081 0.045657 0.296097 16 6 0 -1.444698 -1.116010 -0.224168 17 6 0 -1.384458 1.159545 -0.258449 18 6 0 -0.303145 -0.727804 -1.101042 19 8 0 -1.942057 -2.176032 0.117534 20 6 0 -0.276164 0.682451 -1.130696 21 8 0 -1.824801 2.252469 0.058694 22 1 0 0.043696 -1.400371 -1.891897 23 1 0 0.103419 1.297095 -1.949175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185674 0.8861954 0.6802703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9434508413 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.489284468854E-01 A.U. after 19 cycles Convg = 0.5078D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013897249 -0.011669063 -0.013890853 2 6 -0.012524259 -0.008022582 0.014993479 3 6 0.010225499 0.013463836 -0.008598556 4 6 -0.012810706 0.011444661 0.011340365 5 1 0.001689384 -0.003071435 -0.001120933 6 1 -0.001738531 -0.002216685 0.000908110 7 1 0.001773514 0.000216208 -0.001310469 8 1 -0.002512021 -0.000270283 0.002208858 9 6 0.000922427 0.001934930 -0.003389072 10 1 -0.000157688 -0.001162685 -0.000238118 11 1 -0.000218650 0.000789400 -0.000189267 12 6 0.000712275 -0.002343917 -0.000282899 13 1 0.000379768 0.000218092 -0.000556701 14 1 0.000746146 -0.001120395 -0.000822763 15 8 0.000387822 0.000248729 -0.001840831 16 6 0.000532833 0.000073349 -0.001489945 17 6 0.000897188 -0.000518534 -0.001388543 18 6 -0.001926866 0.000322256 0.001202062 19 8 -0.000545963 -0.002163850 0.000464253 20 6 0.001518319 0.000753457 0.003105447 21 8 0.000434887 0.001230492 0.000256852 22 1 -0.001206361 0.001282039 0.000370115 23 1 -0.000476267 0.000581979 0.000269408 ------------------------------------------------------------------- Cartesian Forces: Max 0.014993479 RMS 0.005185331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022067304 RMS 0.002226514 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 13 14 15 16 17 18 19 21 22 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08267 -0.00079 0.00180 0.00469 0.00955 Eigenvalues --- 0.01320 0.01731 0.01822 0.01933 0.02198 Eigenvalues --- 0.02328 0.02406 0.02554 0.02742 0.02943 Eigenvalues --- 0.03073 0.03167 0.03745 0.04001 0.04452 Eigenvalues --- 0.04746 0.05080 0.05896 0.06073 0.06658 Eigenvalues --- 0.06795 0.07983 0.08531 0.08873 0.10929 Eigenvalues --- 0.11075 0.11960 0.12595 0.14138 0.15617 Eigenvalues --- 0.15716 0.16476 0.17572 0.18067 0.18235 Eigenvalues --- 0.24034 0.25269 0.26263 0.26383 0.27645 Eigenvalues --- 0.28577 0.29048 0.29255 0.29501 0.29865 Eigenvalues --- 0.31182 0.31373 0.31936 0.33940 0.34045 Eigenvalues --- 0.35188 0.42222 0.44584 0.45749 0.47756 Eigenvalues --- 0.60677 0.94886 0.96932 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 -0.39049 -0.38663 -0.20472 -0.20344 -0.19105 D115 R5 D118 D99 D95 1 0.16160 -0.16023 -0.15427 -0.14506 -0.14145 RFO step: Lambda0=5.763102583D-07 Lambda=-2.74192355D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.03184446 RMS(Int)= 0.00079434 Iteration 2 RMS(Cart)= 0.00072849 RMS(Int)= 0.00038378 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00038378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67726 -0.02207 0.00000 -0.04473 -0.04484 2.63242 R2 2.08752 -0.00246 0.00000 -0.00767 -0.00779 2.07973 R3 2.81700 -0.00048 0.00000 -0.00280 -0.00304 2.81396 R4 4.14803 0.00030 0.00000 0.01381 0.01398 4.16201 R5 4.60776 -0.00085 0.00000 0.06326 0.06340 4.67116 R6 2.60698 0.01708 0.00000 0.04036 0.04012 2.64710 R7 2.07989 0.00215 0.00000 0.00333 0.00349 2.08338 R8 2.82674 -0.00564 0.00000 -0.01228 -0.01179 2.81495 R9 4.04910 -0.00035 0.00000 -0.00050 -0.00060 4.04849 R10 4.55827 0.00078 0.00000 0.00388 0.00407 4.56233 R11 2.64126 -0.00190 0.00000 -0.00363 -0.00399 2.63726 R12 2.07498 0.00171 0.00000 0.00319 0.00319 2.07817 R13 2.08271 -0.00301 0.00000 -0.00961 -0.00961 2.07310 R14 4.88321 -0.00106 0.00000 -0.03715 -0.03710 4.84610 R15 4.79673 0.00031 0.00000 -0.07379 -0.07446 4.72227 R16 2.12476 -0.00027 0.00000 0.00051 0.00085 2.12561 R17 2.12879 -0.00005 0.00000 0.00135 0.00135 2.13014 R18 2.87148 0.00134 0.00000 0.00857 0.00904 2.88052 R19 4.69389 -0.00091 0.00000 0.11401 0.11385 4.80774 R20 2.12890 -0.00024 0.00000 0.00427 0.00427 2.13317 R21 2.12520 -0.00020 0.00000 -0.00086 -0.00067 2.12453 R22 4.43539 0.00097 0.00000 0.10694 0.10728 4.54267 R23 2.66191 0.00002 0.00000 0.00055 0.00022 2.66214 R24 2.66489 0.00077 0.00000 0.00316 0.00309 2.66798 R25 2.81738 -0.00174 0.00000 -0.01081 -0.01100 2.80638 R26 2.30498 0.00225 0.00000 0.00291 0.00291 2.30789 R27 2.81357 -0.00205 0.00000 -0.00881 -0.00885 2.80472 R28 2.30590 0.00098 0.00000 0.00139 0.00139 2.30729 R29 2.66607 -0.00035 0.00000 -0.00096 -0.00081 2.66526 R30 2.06845 -0.00208 0.00000 -0.00546 -0.00545 2.06300 R31 2.06299 0.00061 0.00000 -0.00042 -0.00030 2.06268 A1 2.11844 -0.00272 0.00000 0.00520 0.00495 2.12339 A2 2.07403 0.00241 0.00000 -0.01226 -0.01249 2.06154 A3 1.60257 0.00188 0.00000 -0.00786 -0.00739 1.59518 A4 1.44127 0.00042 0.00000 -0.00786 -0.00718 1.43409 A5 2.02230 -0.00003 0.00000 0.00345 0.00387 2.02616 A6 1.41854 0.00001 0.00000 -0.01726 -0.01729 1.40125 A7 1.75640 -0.00113 0.00000 0.04401 0.04368 1.80008 A8 2.21351 -0.00089 0.00000 0.03850 0.03802 2.25153 A9 2.08657 0.00344 0.00000 0.02013 0.01975 2.10632 A10 2.10006 -0.00331 0.00000 -0.01951 -0.01957 2.08049 A11 1.63173 -0.00186 0.00000 -0.00933 -0.00883 1.62290 A12 1.45224 0.00011 0.00000 -0.00134 -0.00112 1.45111 A13 2.01876 0.00013 0.00000 0.00092 0.00144 2.02020 A14 1.41985 -0.00016 0.00000 -0.04027 -0.03973 1.38012 A15 1.74493 0.00166 0.00000 0.04900 0.04900 1.79392 A16 2.20870 0.00105 0.00000 0.04689 0.04690 2.25559 A17 2.06323 -0.00257 0.00000 -0.00135 -0.00163 2.06160 A18 2.10018 0.00260 0.00000 0.00591 0.00605 2.10623 A19 2.10562 -0.00007 0.00000 -0.00519 -0.00506 2.10056 A20 2.05516 0.00366 0.00000 -0.00261 -0.00295 2.05220 A21 2.11653 -0.00324 0.00000 -0.00235 -0.00248 2.11404 A22 2.10033 -0.00037 0.00000 0.01007 0.00998 2.11031 A23 1.91824 0.00041 0.00000 0.00156 0.00197 1.92021 A24 1.87426 -0.00113 0.00000 -0.01014 -0.00990 1.86436 A25 1.97641 0.00153 0.00000 0.00245 0.00153 1.97794 A26 1.85828 0.00007 0.00000 0.00285 0.00258 1.86086 A27 1.93206 -0.00123 0.00000 0.01068 0.01093 1.94299 A28 1.89980 0.00027 0.00000 -0.00818 -0.00801 1.89179 A29 1.80539 0.00024 0.00000 -0.07311 -0.07259 1.73280 A30 1.98375 -0.00180 0.00000 -0.01051 -0.01054 1.97320 A31 1.87298 0.00077 0.00000 -0.01800 -0.01832 1.85465 A32 1.93902 -0.00068 0.00000 0.02833 0.02883 1.96785 A33 1.90629 0.00010 0.00000 -0.00706 -0.00741 1.89888 A34 1.91079 0.00160 0.00000 0.01077 0.00995 1.92074 A35 1.84526 0.00013 0.00000 -0.00441 -0.00395 1.84130 A36 1.88896 -0.00016 0.00000 -0.06890 -0.06859 1.82036 A37 1.88030 0.00072 0.00000 0.00570 0.00492 1.88522 A38 1.46139 0.00027 0.00000 -0.06321 -0.06291 1.39848 A39 1.62936 -0.00028 0.00000 0.04936 0.04887 1.67823 A40 1.59945 0.00005 0.00000 -0.00940 -0.00902 1.59043 A41 1.90761 -0.00182 0.00000 -0.00968 -0.00893 1.89867 A42 2.02479 0.00129 0.00000 0.00784 0.00756 2.03236 A43 2.35078 0.00053 0.00000 0.00186 0.00133 2.35211 A44 1.55671 0.00044 0.00000 -0.01820 -0.01779 1.53892 A45 1.63415 -0.00058 0.00000 0.05204 0.05140 1.68554 A46 1.52649 0.00022 0.00000 -0.05482 -0.05439 1.47210 A47 1.90452 -0.00009 0.00000 -0.00406 -0.00376 1.90076 A48 2.02133 0.00058 0.00000 0.00337 0.00280 2.02413 A49 2.35731 -0.00050 0.00000 0.00084 0.00085 2.35816 A50 1.72013 -0.00078 0.00000 -0.04879 -0.04913 1.67100 A51 1.87143 -0.00060 0.00000 -0.01931 -0.01922 1.85221 A52 1.54658 -0.00114 0.00000 -0.04654 -0.04714 1.49944 A53 2.31530 -0.00011 0.00000 -0.00852 -0.00861 2.30669 A54 1.31427 0.00055 0.00000 -0.00380 -0.00318 1.31109 A55 1.86219 0.00205 0.00000 0.00910 0.00854 1.87073 A56 2.10318 -0.00133 0.00000 0.00728 0.00642 2.10959 A57 2.20553 -0.00076 0.00000 0.01347 0.01292 2.21844 A58 1.71761 0.00111 0.00000 -0.05701 -0.05685 1.66076 A59 1.87814 0.00018 0.00000 0.01421 0.01373 1.89186 A60 1.55179 0.00108 0.00000 -0.05219 -0.05198 1.49981 A61 2.31573 -0.00027 0.00000 0.01763 0.01689 2.33261 A62 1.29790 -0.00029 0.00000 0.02657 0.02668 1.32458 A63 1.86895 -0.00086 0.00000 -0.00224 -0.00226 1.86669 A64 2.11489 0.00019 0.00000 0.01129 0.01144 2.12633 A65 2.19593 0.00051 0.00000 -0.00430 -0.00443 2.19150 D1 -2.93683 -0.00098 0.00000 0.03635 0.03610 -2.90072 D2 0.04519 -0.00063 0.00000 0.07352 0.07331 0.11850 D3 0.60973 -0.00002 0.00000 0.04587 0.04557 0.65530 D4 -2.69144 0.00033 0.00000 0.08304 0.08278 -2.60866 D5 -1.19135 -0.00019 0.00000 0.00162 0.00163 -1.18971 D6 1.79067 0.00017 0.00000 0.03879 0.03884 1.82951 D7 -1.62760 0.00012 0.00000 0.00871 0.00873 -1.61887 D8 1.35442 0.00048 0.00000 0.04587 0.04594 1.40036 D9 -2.80165 -0.00171 0.00000 -0.08124 -0.08143 -2.88309 D10 1.46692 -0.00138 0.00000 -0.07984 -0.08007 1.38685 D11 -0.63088 -0.00189 0.00000 -0.06424 -0.06437 -0.69525 D12 0.72307 -0.00014 0.00000 -0.07289 -0.07301 0.65006 D13 -1.29154 0.00019 0.00000 -0.07149 -0.07164 -1.36319 D14 2.89385 -0.00032 0.00000 -0.05589 -0.05595 2.83790 D15 -1.09013 0.00048 0.00000 -0.06810 -0.06846 -1.15859 D16 -3.10475 0.00081 0.00000 -0.06670 -0.06709 3.11134 D17 1.08064 0.00030 0.00000 -0.05109 -0.05140 1.02925 D18 -1.00083 0.00040 0.00000 -0.07514 -0.07536 -1.07619 D19 -3.01545 0.00073 0.00000 -0.07374 -0.07399 -3.08944 D20 1.16994 0.00022 0.00000 -0.05814 -0.05829 1.11165 D21 2.95307 0.00272 0.00000 -0.00466 -0.00464 2.94843 D22 1.01563 0.00316 0.00000 0.01642 0.01663 1.03226 D23 0.86225 -0.00003 0.00000 0.00344 0.00354 0.86579 D24 -1.07519 0.00041 0.00000 0.02452 0.02482 -1.05038 D25 2.96779 -0.00081 0.00000 -0.03361 -0.03383 2.93397 D26 0.00503 -0.00056 0.00000 -0.02915 -0.02929 -0.02426 D27 -0.60503 -0.00007 0.00000 -0.02925 -0.02921 -0.63424 D28 2.71539 0.00018 0.00000 -0.02478 -0.02468 2.69071 D29 1.20481 0.00006 0.00000 0.01864 0.01866 1.22347 D30 -1.75795 0.00031 0.00000 0.02311 0.02319 -1.73476 D31 1.64103 0.00022 0.00000 0.02002 0.01984 1.66087 D32 -1.32173 0.00047 0.00000 0.02448 0.02437 -1.29736 D33 0.53231 -0.00200 0.00000 0.00709 0.00675 0.53906 D34 -1.57727 -0.00153 0.00000 0.03509 0.03461 -1.54266 D35 2.69664 -0.00177 0.00000 0.03577 0.03504 2.73168 D36 -3.02453 -0.00045 0.00000 0.01611 0.01583 -3.00871 D37 1.14907 0.00001 0.00000 0.04411 0.04369 1.19276 D38 -0.86020 -0.00023 0.00000 0.04479 0.04412 -0.81608 D39 -1.21392 0.00012 0.00000 -0.00691 -0.00696 -1.22087 D40 2.95969 0.00058 0.00000 0.02109 0.02091 2.98060 D41 0.95042 0.00034 0.00000 0.02177 0.02133 0.97175 D42 -1.30464 0.00006 0.00000 -0.01073 -0.01075 -1.31539 D43 2.86896 0.00052 0.00000 0.01727 0.01711 2.88608 D44 0.85969 0.00029 0.00000 0.01795 0.01754 0.87723 D45 -2.99231 0.00251 0.00000 0.01863 0.01765 -2.97466 D46 -1.06308 0.00426 0.00000 0.00423 0.00419 -1.05889 D47 -0.86958 -0.00106 0.00000 0.00506 0.00419 -0.86538 D48 1.05965 0.00069 0.00000 -0.00934 -0.00927 1.05038 D49 0.02075 0.00045 0.00000 -0.00074 -0.00059 0.02016 D50 -2.96281 0.00038 0.00000 -0.03637 -0.03653 -2.99934 D51 2.98293 0.00048 0.00000 -0.00403 -0.00393 2.97901 D52 -0.00063 0.00041 0.00000 -0.03967 -0.03986 -0.04049 D53 0.80560 0.00039 0.00000 0.01369 0.01253 0.81813 D54 2.83031 -0.00069 0.00000 0.00409 0.00328 2.83359 D55 -1.39063 -0.00098 0.00000 0.00171 0.00111 -1.38952 D56 0.07536 -0.00094 0.00000 0.02659 0.02642 0.10179 D57 2.16615 -0.00106 0.00000 -0.00814 -0.00835 2.15781 D58 -2.10419 0.00004 0.00000 -0.01138 -0.01175 -2.11593 D59 2.23860 -0.00021 0.00000 0.03872 0.03874 2.27735 D60 -1.95379 -0.00034 0.00000 0.00399 0.00398 -1.94982 D61 0.05906 0.00076 0.00000 0.00074 0.00057 0.05963 D62 -2.00782 -0.00067 0.00000 0.04341 0.04331 -1.96450 D63 0.08297 -0.00079 0.00000 0.00869 0.00855 0.09151 D64 2.09582 0.00030 0.00000 0.00544 0.00514 2.10096 D65 1.76553 0.00008 0.00000 -0.02606 -0.02681 1.73872 D66 -0.13878 0.00014 0.00000 -0.02123 -0.02182 -0.16060 D67 -2.49511 0.00063 0.00000 -0.01963 -0.01907 -2.51418 D68 -0.66410 0.00030 0.00000 0.02765 0.02690 -0.63720 D69 1.54116 -0.00133 0.00000 0.04251 0.04234 1.58350 D70 -2.69052 -0.00034 0.00000 0.03722 0.03645 -2.65407 D71 -1.90775 0.00126 0.00000 -0.00603 -0.00429 -1.91203 D72 -0.00425 -0.00054 0.00000 -0.02203 -0.02179 -0.02604 D73 2.35101 -0.00003 0.00000 -0.01631 -0.01598 2.33503 D74 1.64262 -0.00017 0.00000 0.05500 0.05538 1.69800 D75 0.04789 -0.00016 0.00000 0.02345 0.02351 0.07141 D76 -3.09131 -0.00014 0.00000 0.01253 0.01256 -3.07875 D77 -1.67154 0.00055 0.00000 -0.06964 -0.06935 -1.74089 D78 -0.03858 0.00009 0.00000 -0.02090 -0.02112 -0.05970 D79 3.09690 0.00011 0.00000 0.00027 0.00013 3.09703 D80 0.42225 -0.00042 0.00000 -0.00388 -0.00336 0.41888 D81 0.83230 -0.00008 0.00000 0.00769 0.00833 0.84063 D82 -1.51442 -0.00004 0.00000 0.03294 0.03334 -1.48107 D83 2.08912 0.00014 0.00000 -0.02757 -0.02746 2.06166 D84 1.89755 -0.00028 0.00000 -0.05403 -0.05386 1.84369 D85 2.30759 0.00007 0.00000 -0.04246 -0.04216 2.26543 D86 -0.03912 0.00010 0.00000 -0.01720 -0.01715 -0.05627 D87 -2.71876 0.00028 0.00000 -0.07771 -0.07795 -2.79672 D88 -1.24707 -0.00030 0.00000 -0.04022 -0.04004 -1.28711 D89 -0.83702 0.00005 0.00000 -0.02865 -0.02834 -0.86536 D90 3.09945 0.00008 0.00000 -0.00340 -0.00333 3.09612 D91 0.41980 0.00026 0.00000 -0.06390 -0.06413 0.35567 D92 -0.35286 -0.00018 0.00000 0.01588 0.01582 -0.33704 D93 -0.75913 0.00029 0.00000 0.01164 0.01118 -0.74795 D94 1.59197 0.00021 0.00000 0.00851 0.00872 1.60069 D95 -1.99726 -0.00001 0.00000 0.01632 0.01666 -1.98060 D96 -1.93071 -0.00044 0.00000 0.01739 0.01731 -1.91340 D97 -2.33698 0.00003 0.00000 0.01314 0.01267 -2.32431 D98 0.01412 -0.00005 0.00000 0.01001 0.01021 0.02433 D99 2.70807 -0.00028 0.00000 0.01782 0.01815 2.72623 D100 1.21868 -0.00047 0.00000 -0.00960 -0.00977 1.20891 D101 0.81240 0.00000 0.00000 -0.01385 -0.01441 0.79800 D102 -3.11968 -0.00008 0.00000 -0.01698 -0.01687 -3.13655 D103 -0.42573 -0.00031 0.00000 -0.00917 -0.00893 -0.43465 D104 0.01729 0.00125 0.00000 0.00355 0.00364 0.02093 D105 0.01548 0.00083 0.00000 -0.00640 -0.00682 0.00866 D106 -1.81457 0.00028 0.00000 0.06283 0.06297 -1.75160 D107 1.80132 0.00065 0.00000 0.04938 0.04938 1.85070 D108 0.03137 0.00058 0.00000 0.00841 0.00893 0.04030 D109 0.02957 0.00017 0.00000 -0.00154 -0.00153 0.02803 D110 -1.80048 -0.00038 0.00000 0.06769 0.06826 -1.73222 D111 1.81540 -0.00001 0.00000 0.05423 0.05467 1.87008 D112 1.84656 0.00096 0.00000 -0.05493 -0.05511 1.79145 D113 1.84475 0.00054 0.00000 -0.06488 -0.06557 1.77918 D114 0.01471 -0.00001 0.00000 0.00434 0.00422 0.01893 D115 -2.65259 0.00036 0.00000 -0.00911 -0.00937 -2.66196 D116 -1.79215 0.00064 0.00000 0.00795 0.00828 -1.78386 D117 -1.79395 0.00023 0.00000 -0.00200 -0.00218 -1.79614 D118 2.65918 -0.00032 0.00000 0.06723 0.06761 2.72680 D119 -0.00811 0.00005 0.00000 0.05378 0.05402 0.04591 Item Value Threshold Converged? Maximum Force 0.022067 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.155275 0.001800 NO RMS Displacement 0.031950 0.001200 NO Predicted change in Energy=-1.378671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357418 1.374981 0.138652 2 6 0 1.319623 -1.325687 0.135195 3 6 0 2.287831 -0.677517 -0.642400 4 6 0 2.298907 0.717997 -0.650316 5 1 0 1.152872 2.449767 0.019518 6 1 0 1.142699 -2.408370 0.025877 7 1 0 2.902764 -1.242205 -1.358196 8 1 0 2.946018 1.272541 -1.341127 9 6 0 1.019951 0.787138 1.464519 10 1 0 0.076328 1.251987 1.862921 11 1 0 1.847351 1.080615 2.171561 12 6 0 0.922444 -0.733895 1.443233 13 1 0 1.635647 -1.154878 2.210281 14 1 0 -0.101440 -1.059168 1.774605 15 8 0 -1.970541 -0.049809 0.329076 16 6 0 -1.373609 -1.180979 -0.261415 17 6 0 -1.368984 1.100844 -0.225360 18 6 0 -0.280081 -0.730620 -1.159640 19 8 0 -1.829939 -2.267136 0.060387 20 6 0 -0.287452 0.679724 -1.150444 21 8 0 -1.815466 2.172529 0.152666 22 1 0 0.101158 -1.382137 -1.948291 23 1 0 0.057411 1.321686 -1.963083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700935 0.000000 3 C 2.385049 1.400788 0.000000 4 C 1.393018 2.398472 1.395580 0.000000 5 H 1.100544 3.780904 3.392074 2.181995 0.000000 6 H 3.791117 1.102476 2.180315 3.401209 4.858151 7 H 3.387965 2.177963 1.099718 2.169822 4.311713 8 H 2.173451 3.402275 2.173512 1.097037 2.540194 9 C 1.489083 2.514147 2.862139 2.472456 2.206815 10 H 2.151610 3.342936 3.858803 3.397258 2.447807 11 H 2.111731 3.196181 3.347152 2.880692 2.643514 12 C 2.517636 1.489608 2.493456 2.895788 3.495106 13 H 3.281653 2.105951 2.964963 3.482900 4.245701 14 H 3.275621 2.185890 3.419968 3.847106 4.119011 15 O 3.625134 3.534208 4.412654 4.447125 4.012408 16 C 3.761847 2.726122 3.715477 4.152677 4.432194 17 C 2.764222 3.639596 4.087638 3.712221 2.870421 18 C 2.966567 2.142371 2.620024 3.001513 3.682204 19 O 4.840494 3.288108 4.469544 5.144266 5.581039 20 C 2.202441 2.873540 2.955046 2.634549 2.564448 21 O 3.271616 4.697510 5.058847 4.437173 2.984228 22 H 3.679024 2.414282 2.642609 3.305359 4.434170 23 H 2.471871 3.606180 3.273498 2.666852 2.530476 6 7 8 9 10 6 H 0.000000 7 H 2.524565 0.000000 8 H 4.320852 2.515175 0.000000 9 C 3.506569 3.953598 3.437586 0.000000 10 H 4.232031 4.958360 4.301333 1.124826 0.000000 11 H 4.156141 4.355292 3.685496 1.127221 1.805866 12 C 2.204830 3.468148 3.984130 1.524304 2.199040 13 H 2.566293 3.787775 4.496880 2.169486 2.888795 14 H 2.535010 4.344328 4.942838 2.182319 2.319663 15 O 3.917524 5.293184 5.358240 3.306471 2.870022 16 C 2.814397 4.415206 5.083770 3.547036 3.540402 17 C 4.322760 5.002103 4.460231 2.942977 2.544148 18 C 2.498919 3.229806 3.801750 3.298467 3.632304 19 O 2.976191 5.045923 6.107643 4.407045 4.389442 20 C 3.600748 3.730208 3.292889 2.925555 3.088720 21 O 5.454489 6.017043 5.070811 3.417580 2.711320 22 H 2.456685 2.866494 3.938171 4.146952 4.632987 23 H 4.364301 3.877558 2.955215 3.600095 3.826686 11 12 13 14 15 11 H 0.000000 12 C 2.162952 0.000000 13 H 2.245829 1.128826 0.000000 14 H 2.921307 1.124255 1.793445 0.000000 15 O 4.387358 3.174693 4.214819 2.569415 0.000000 16 C 4.626961 2.894403 3.894302 2.403878 1.408741 17 C 4.011290 3.376553 4.477548 3.205024 1.411833 18 C 4.347808 2.867232 3.899535 2.957980 2.353175 19 O 5.402495 3.440741 4.227227 2.717616 2.237967 20 C 3.969108 3.192072 4.284688 3.407970 2.356690 21 O 4.322550 4.196310 5.216857 4.001554 2.234716 22 H 5.107594 3.549248 4.438471 3.742367 3.354614 23 H 4.511905 4.071447 5.103055 4.434412 3.353741 16 17 18 19 20 16 C 0.000000 17 C 2.282112 0.000000 18 C 1.485071 2.326553 0.000000 19 O 1.221282 3.411365 2.500281 0.000000 20 C 2.330735 1.484195 1.410394 3.539683 0.000000 21 O 3.407744 1.220966 3.536641 4.440647 2.502276 22 H 2.249657 3.360805 1.091691 2.923550 2.244739 23 H 3.347659 2.258995 2.229659 4.531684 1.091525 21 22 23 21 O 0.000000 22 H 4.552266 0.000000 23 H 2.950931 2.704217 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 1.441535 1.277115 0.084109 2 6 0 1.186718 -1.410212 0.175721 3 6 0 2.200485 -0.869655 -0.625703 4 6 0 2.323687 0.519306 -0.682726 5 1 0 1.323542 2.360058 -0.072443 6 1 0 0.922843 -2.478294 0.104835 7 1 0 2.764882 -1.506678 -1.322149 8 1 0 3.010252 0.995479 -1.393625 9 6 0 1.063717 0.765032 1.430360 10 1 0 0.162277 1.317972 1.813633 11 1 0 1.915126 1.015473 2.125349 12 6 0 0.844144 -0.743027 1.462748 13 1 0 1.524549 -1.193000 2.243018 14 1 0 -0.201114 -0.973041 1.806954 15 8 0 -1.989334 0.132385 0.329728 16 6 0 -1.487874 -1.063107 -0.221535 17 6 0 -1.299651 1.210799 -0.265782 18 6 0 -0.365627 -0.733901 -1.136751 19 8 0 -2.028636 -2.097093 0.138990 20 6 0 -0.259545 0.671916 -1.177164 21 8 0 -1.656864 2.327501 0.075004 22 1 0 -0.041465 -1.441151 -1.902587 23 1 0 0.132247 1.255245 -2.012421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089958 0.9051009 0.6945307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0872246432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.481855876267E-01 A.U. after 16 cycles Convg = 0.3255D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233630 0.000500250 -0.000239814 2 6 0.003293428 -0.000703537 -0.002160660 3 6 -0.001796229 -0.003529419 0.000914428 4 6 0.002474852 -0.000985166 0.000625743 5 1 0.000970879 0.000747679 -0.000407273 6 1 0.001340847 -0.000493310 0.000487795 7 1 -0.000066350 -0.000103609 0.000488526 8 1 -0.000802944 0.000268770 -0.002762439 9 6 -0.003153345 -0.000157498 -0.000130537 10 1 -0.000160948 -0.002663569 -0.000717120 11 1 -0.000808719 0.001032044 0.000136262 12 6 0.002358611 0.002298164 0.003030433 13 1 -0.000618817 0.000620441 0.000074288 14 1 0.000431150 -0.000565249 -0.003302075 15 8 -0.003513416 0.000330648 -0.000912626 16 6 -0.001747915 -0.000445863 0.001262253 17 6 -0.000618812 0.000160170 0.001093058 18 6 0.003417968 0.001627105 0.002465700 19 8 0.000005029 0.001312224 -0.000007058 20 6 -0.000165348 -0.000934662 0.001111725 21 8 -0.000107096 -0.000360422 -0.000233231 22 1 -0.001240286 0.001114535 -0.001944241 23 1 0.000273833 0.000930272 0.001126864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529419 RMS 0.001510676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003172925 RMS 0.000646719 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08237 0.00051 0.00448 0.00780 0.00951 Eigenvalues --- 0.01328 0.01733 0.01846 0.01928 0.02203 Eigenvalues --- 0.02328 0.02399 0.02581 0.02725 0.02931 Eigenvalues --- 0.03047 0.03244 0.03723 0.04042 0.04515 Eigenvalues --- 0.04796 0.05119 0.05858 0.05945 0.06710 Eigenvalues --- 0.06791 0.07908 0.08385 0.08770 0.10971 Eigenvalues --- 0.11100 0.12076 0.12483 0.14063 0.15602 Eigenvalues --- 0.15816 0.16433 0.17605 0.18050 0.18228 Eigenvalues --- 0.23905 0.25115 0.26367 0.26575 0.27768 Eigenvalues --- 0.28713 0.29116 0.29273 0.29562 0.29845 Eigenvalues --- 0.31182 0.31375 0.31930 0.33941 0.34045 Eigenvalues --- 0.35271 0.42180 0.44783 0.46667 0.47910 Eigenvalues --- 0.60679 0.94890 0.96947 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R15 R10 1 0.39066 0.38779 0.20263 0.20081 0.19120 R5 D115 D118 D99 D95 1 0.16290 -0.16172 0.15681 0.14709 0.14219 RFO step: Lambda0=4.336521710D-06 Lambda=-3.30660635D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.03292962 RMS(Int)= 0.00101377 Iteration 2 RMS(Cart)= 0.00091013 RMS(Int)= 0.00051337 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00051337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00317 0.00000 -0.00252 -0.00262 2.62980 R2 2.07973 0.00038 0.00000 0.00173 0.00150 2.08123 R3 2.81396 0.00083 0.00000 0.00085 0.00020 2.81415 R4 4.16201 -0.00016 0.00000 -0.03756 -0.03744 4.12457 R5 4.67116 -0.00082 0.00000 -0.07495 -0.07468 4.59648 R6 2.64710 -0.00286 0.00000 -0.00557 -0.00566 2.64145 R7 2.08338 -0.00031 0.00000 0.00031 0.00036 2.08373 R8 2.81495 0.00128 0.00000 -0.00051 -0.00009 2.81486 R9 4.04849 0.00065 0.00000 0.03389 0.03363 4.08213 R10 4.56233 0.00045 0.00000 0.01989 0.02021 4.58254 R11 2.63726 0.00148 0.00000 0.00164 0.00144 2.63870 R12 2.07817 -0.00030 0.00000 0.00022 0.00022 2.07839 R13 2.07310 0.00140 0.00000 0.00297 0.00297 2.07606 R14 4.84610 0.00006 0.00000 0.00363 0.00383 4.84993 R15 4.72227 0.00113 0.00000 0.08918 0.08847 4.81075 R16 2.12561 -0.00060 0.00000 -0.00180 -0.00120 2.12441 R17 2.13014 -0.00024 0.00000 -0.00146 -0.00146 2.12868 R18 2.88052 -0.00134 0.00000 -0.00400 -0.00342 2.87709 R19 4.80774 -0.00034 0.00000 -0.14150 -0.14151 4.66624 R20 2.13317 -0.00057 0.00000 -0.00431 -0.00431 2.12886 R21 2.12453 -0.00039 0.00000 0.00022 0.00006 2.12459 R22 4.54267 -0.00094 0.00000 -0.03746 -0.03716 4.50551 R23 2.66214 0.00024 0.00000 0.00164 0.00098 2.66312 R24 2.66798 -0.00004 0.00000 -0.00228 -0.00229 2.66568 R25 2.80638 0.00178 0.00000 0.00509 0.00497 2.81135 R26 2.30789 -0.00117 0.00000 -0.00082 -0.00082 2.30707 R27 2.80472 0.00152 0.00000 0.00536 0.00553 2.81025 R28 2.30729 -0.00035 0.00000 -0.00047 -0.00047 2.30682 R29 2.66526 -0.00102 0.00000 -0.00043 -0.00040 2.66485 R30 2.06300 0.00054 0.00000 0.00107 0.00100 2.06400 R31 2.06268 -0.00003 0.00000 0.00126 0.00137 2.06406 A1 2.12339 0.00008 0.00000 -0.01541 -0.01556 2.10782 A2 2.06154 0.00007 0.00000 0.01961 0.01962 2.08116 A3 1.59518 -0.00008 0.00000 0.01685 0.01750 1.61268 A4 1.43409 0.00011 0.00000 0.01232 0.01306 1.44715 A5 2.02616 0.00011 0.00000 -0.00327 -0.00308 2.02308 A6 1.40125 -0.00020 0.00000 0.01053 0.01068 1.41193 A7 1.80008 -0.00057 0.00000 -0.04205 -0.04258 1.75750 A8 2.25153 -0.00053 0.00000 -0.03513 -0.03574 2.21580 A9 2.10632 -0.00063 0.00000 -0.00389 -0.00410 2.10221 A10 2.08049 0.00081 0.00000 0.00905 0.00858 2.08908 A11 1.62290 0.00034 0.00000 -0.00287 -0.00245 1.62045 A12 1.45111 -0.00026 0.00000 -0.00370 -0.00366 1.44745 A13 2.02020 -0.00010 0.00000 0.00010 0.00069 2.02090 A14 1.38012 0.00058 0.00000 0.03314 0.03342 1.41354 A15 1.79392 -0.00100 0.00000 -0.04340 -0.04360 1.75032 A16 2.25559 -0.00087 0.00000 -0.04470 -0.04493 2.21067 A17 2.06160 0.00008 0.00000 0.00064 0.00048 2.06207 A18 2.10623 -0.00034 0.00000 0.00087 0.00091 2.10713 A19 2.10056 0.00025 0.00000 -0.00009 -0.00001 2.10055 A20 2.05220 -0.00063 0.00000 0.00719 0.00684 2.05905 A21 2.11404 0.00056 0.00000 -0.00459 -0.00468 2.10936 A22 2.11031 -0.00001 0.00000 -0.00650 -0.00660 2.10372 A23 1.92021 0.00038 0.00000 0.00245 0.00234 1.92254 A24 1.86436 0.00008 0.00000 0.00476 0.00551 1.86987 A25 1.97794 -0.00025 0.00000 0.00417 0.00271 1.98064 A26 1.86086 -0.00019 0.00000 -0.00309 -0.00352 1.85734 A27 1.94299 -0.00001 0.00000 -0.01706 -0.01582 1.92716 A28 1.89179 -0.00001 0.00000 0.00945 0.00937 1.90116 A29 1.73280 0.00074 0.00000 0.08229 0.08278 1.81558 A30 1.97320 0.00059 0.00000 0.00595 0.00608 1.97928 A31 1.85465 0.00013 0.00000 0.01687 0.01659 1.87124 A32 1.96785 -0.00062 0.00000 -0.03233 -0.03192 1.93593 A33 1.89888 -0.00005 0.00000 0.00674 0.00649 1.90537 A34 1.92074 -0.00031 0.00000 -0.00283 -0.00388 1.91686 A35 1.84130 0.00027 0.00000 0.00798 0.00856 1.84986 A36 1.82036 0.00160 0.00000 0.05447 0.05376 1.87412 A37 1.88522 -0.00093 0.00000 -0.00069 -0.00180 1.88342 A38 1.39848 0.00081 0.00000 0.08311 0.08279 1.48128 A39 1.67823 -0.00126 0.00000 -0.05070 -0.05079 1.62744 A40 1.59043 0.00074 0.00000 -0.00565 -0.00529 1.58514 A41 1.89867 0.00071 0.00000 0.00301 0.00368 1.90236 A42 2.03236 -0.00079 0.00000 -0.00391 -0.00386 2.02850 A43 2.35211 0.00008 0.00000 0.00100 0.00022 2.35233 A44 1.53892 0.00033 0.00000 0.01666 0.01712 1.55604 A45 1.68554 -0.00084 0.00000 -0.05419 -0.05524 1.63030 A46 1.47210 0.00072 0.00000 0.05435 0.05501 1.52711 A47 1.90076 0.00068 0.00000 0.00192 0.00252 1.90328 A48 2.02413 -0.00063 0.00000 0.00157 0.00088 2.02501 A49 2.35816 -0.00005 0.00000 -0.00318 -0.00327 2.35488 A50 1.67100 0.00097 0.00000 0.04872 0.04817 1.71917 A51 1.85221 0.00032 0.00000 0.01579 0.01567 1.86788 A52 1.49944 0.00085 0.00000 0.04507 0.04440 1.54383 A53 2.30669 0.00010 0.00000 0.00531 0.00521 2.31190 A54 1.31109 0.00019 0.00000 0.00189 0.00244 1.31354 A55 1.87073 -0.00041 0.00000 -0.00200 -0.00236 1.86837 A56 2.10959 0.00039 0.00000 -0.00730 -0.00790 2.10169 A57 2.21844 -0.00038 0.00000 -0.01406 -0.01465 2.20380 A58 1.66076 0.00069 0.00000 0.06123 0.06153 1.72228 A59 1.89186 0.00000 0.00000 -0.01060 -0.01108 1.88078 A60 1.49981 0.00067 0.00000 0.05465 0.05500 1.55482 A61 2.33261 0.00009 0.00000 -0.01140 -0.01215 2.32046 A62 1.32458 -0.00053 0.00000 -0.02451 -0.02427 1.30031 A63 1.86669 -0.00005 0.00000 0.00054 0.00001 1.86670 A64 2.12633 -0.00027 0.00000 -0.01708 -0.01681 2.10952 A65 2.19150 0.00019 0.00000 0.00573 0.00582 2.19731 D1 -2.90072 0.00008 0.00000 -0.03897 -0.03917 -2.93989 D2 0.11850 -0.00061 0.00000 -0.07518 -0.07521 0.04329 D3 0.65530 -0.00065 0.00000 -0.04108 -0.04136 0.61395 D4 -2.60866 -0.00134 0.00000 -0.07729 -0.07740 -2.68606 D5 -1.18971 0.00004 0.00000 -0.00575 -0.00577 -1.19548 D6 1.82951 -0.00065 0.00000 -0.04196 -0.04181 1.78770 D7 -1.61887 -0.00012 0.00000 -0.01266 -0.01276 -1.63163 D8 1.40036 -0.00080 0.00000 -0.04887 -0.04880 1.35155 D9 -2.88309 0.00100 0.00000 0.08750 0.08719 -2.79590 D10 1.38685 0.00099 0.00000 0.08729 0.08712 1.47397 D11 -0.69525 0.00111 0.00000 0.06998 0.07013 -0.62512 D12 0.65006 0.00032 0.00000 0.08878 0.08840 0.73847 D13 -1.36319 0.00031 0.00000 0.08857 0.08834 -1.27485 D14 2.83790 0.00042 0.00000 0.07126 0.07135 2.90925 D15 -1.15859 0.00060 0.00000 0.08935 0.08870 -1.06990 D16 3.11134 0.00059 0.00000 0.08914 0.08863 -3.08321 D17 1.02925 0.00070 0.00000 0.07183 0.07164 1.10088 D18 -1.07619 0.00083 0.00000 0.09852 0.09789 -0.97830 D19 -3.08944 0.00082 0.00000 0.09832 0.09783 -2.99161 D20 1.11165 0.00093 0.00000 0.08100 0.08083 1.19248 D21 2.94843 -0.00024 0.00000 0.01582 0.01543 2.96386 D22 1.03226 -0.00045 0.00000 -0.00610 -0.00601 1.02625 D23 0.86579 -0.00019 0.00000 -0.00261 -0.00267 0.86312 D24 -1.05038 -0.00040 0.00000 -0.02453 -0.02411 -1.07449 D25 2.93397 0.00022 0.00000 0.01471 0.01477 2.94874 D26 -0.02426 0.00023 0.00000 0.00603 0.00613 -0.01814 D27 -0.63424 0.00043 0.00000 0.02878 0.02900 -0.60524 D28 2.69071 0.00044 0.00000 0.02009 0.02035 2.71107 D29 1.22347 -0.00036 0.00000 -0.02158 -0.02157 1.20190 D30 -1.73476 -0.00035 0.00000 -0.03026 -0.03022 -1.76498 D31 1.66087 -0.00050 0.00000 -0.02391 -0.02412 1.63675 D32 -1.29736 -0.00049 0.00000 -0.03260 -0.03277 -1.33013 D33 0.53906 0.00030 0.00000 0.00287 0.00258 0.54164 D34 -1.54266 -0.00006 0.00000 -0.01980 -0.02016 -1.56282 D35 2.73168 -0.00014 0.00000 -0.02274 -0.02347 2.70821 D36 -3.00871 0.00036 0.00000 0.01517 0.01490 -2.99380 D37 1.19276 0.00000 0.00000 -0.00751 -0.00783 1.18493 D38 -0.81608 -0.00008 0.00000 -0.01045 -0.01114 -0.82723 D39 -1.22087 0.00024 0.00000 0.02983 0.02944 -1.19143 D40 2.98060 -0.00012 0.00000 0.00715 0.00671 2.98730 D41 0.97175 -0.00020 0.00000 0.00421 0.00340 0.97515 D42 -1.31539 0.00059 0.00000 0.03603 0.03569 -1.27970 D43 2.88608 0.00023 0.00000 0.01336 0.01296 2.89904 D44 0.87723 0.00015 0.00000 0.01042 0.00965 0.88688 D45 -2.97466 -0.00082 0.00000 -0.00876 -0.00987 -2.98453 D46 -1.05889 -0.00086 0.00000 0.00917 0.00893 -1.04997 D47 -0.86538 -0.00007 0.00000 -0.00868 -0.00954 -0.87492 D48 1.05038 -0.00011 0.00000 0.00925 0.00926 1.05964 D49 0.02016 -0.00006 0.00000 -0.00706 -0.00680 0.01336 D50 -2.99934 0.00058 0.00000 0.02893 0.02898 -2.97036 D51 2.97901 -0.00013 0.00000 0.00170 0.00191 2.98092 D52 -0.04049 0.00051 0.00000 0.03769 0.03770 -0.00279 D53 0.81813 -0.00011 0.00000 -0.03060 -0.03283 0.78529 D54 2.83359 0.00007 0.00000 -0.02544 -0.02709 2.80650 D55 -1.38952 -0.00006 0.00000 -0.02523 -0.02647 -1.41599 D56 0.10179 -0.00031 0.00000 -0.04709 -0.04709 0.05470 D57 2.15781 0.00017 0.00000 -0.01800 -0.01807 2.13974 D58 -2.11593 0.00030 0.00000 -0.00621 -0.00628 -2.12221 D59 2.27735 0.00000 0.00000 -0.05414 -0.05438 2.22297 D60 -1.94982 0.00048 0.00000 -0.02505 -0.02536 -1.97517 D61 0.05963 0.00061 0.00000 -0.01326 -0.01356 0.04606 D62 -1.96450 -0.00025 0.00000 -0.06191 -0.06207 -2.02657 D63 0.09151 0.00024 0.00000 -0.03282 -0.03305 0.05847 D64 2.10096 0.00037 0.00000 -0.02103 -0.02126 2.07970 D65 1.73872 0.00102 0.00000 0.04470 0.04418 1.78290 D66 -0.16060 0.00030 0.00000 0.04123 0.04049 -0.12011 D67 -2.51418 0.00028 0.00000 0.03959 0.04015 -2.47403 D68 -0.63720 -0.00066 0.00000 -0.04949 -0.05054 -0.68774 D69 1.58350 -0.00060 0.00000 -0.06896 -0.06952 1.51398 D70 -2.65407 -0.00066 0.00000 -0.05804 -0.05909 -2.71316 D71 -1.91203 -0.00035 0.00000 0.02623 0.02845 -1.88359 D72 -0.02604 0.00060 0.00000 0.04150 0.04137 0.01533 D73 2.33503 0.00063 0.00000 0.03460 0.03547 2.37051 D74 1.69800 -0.00128 0.00000 -0.06370 -0.06308 1.63491 D75 0.07141 -0.00010 0.00000 -0.03661 -0.03651 0.03490 D76 -3.07875 0.00013 0.00000 -0.02695 -0.02689 -3.10564 D77 -1.74089 0.00094 0.00000 0.08220 0.08299 -1.65790 D78 -0.05970 0.00017 0.00000 0.03061 0.03046 -0.02924 D79 3.09703 -0.00009 0.00000 0.01343 0.01330 3.11033 D80 0.41888 0.00006 0.00000 -0.00853 -0.00768 0.41121 D81 0.84063 -0.00020 0.00000 -0.02123 -0.02003 0.82060 D82 -1.48107 -0.00053 0.00000 -0.04256 -0.04189 -1.52297 D83 2.06166 0.00047 0.00000 0.01304 0.01351 2.07517 D84 1.84369 0.00055 0.00000 0.06295 0.06306 1.90675 D85 2.26543 0.00028 0.00000 0.05024 0.05071 2.31615 D86 -0.05627 -0.00005 0.00000 0.02891 0.02885 -0.02742 D87 -2.79672 0.00095 0.00000 0.08451 0.08425 -2.71247 D88 -1.28711 0.00027 0.00000 0.05080 0.05094 -1.23617 D89 -0.86536 0.00000 0.00000 0.03809 0.03859 -0.82678 D90 3.09612 -0.00033 0.00000 0.01676 0.01672 3.11284 D91 0.35567 0.00067 0.00000 0.07236 0.07212 0.42779 D92 -0.33704 -0.00027 0.00000 -0.02395 -0.02405 -0.36109 D93 -0.74795 -0.00035 0.00000 -0.02056 -0.02112 -0.76907 D94 1.60069 -0.00003 0.00000 -0.01303 -0.01291 1.58778 D95 -1.98060 -0.00024 0.00000 -0.03317 -0.03260 -2.01320 D96 -1.91340 -0.00041 0.00000 -0.02330 -0.02343 -1.93683 D97 -2.32431 -0.00049 0.00000 -0.01991 -0.02050 -2.34481 D98 0.02433 -0.00017 0.00000 -0.01238 -0.01228 0.01205 D99 2.72623 -0.00038 0.00000 -0.03253 -0.03198 2.69425 D100 1.20891 -0.00009 0.00000 -0.00132 -0.00157 1.20733 D101 0.79800 -0.00017 0.00000 0.00206 0.00136 0.79935 D102 -3.13655 0.00015 0.00000 0.00959 0.00957 -3.12698 D103 -0.43465 -0.00005 0.00000 -0.01055 -0.01012 -0.44478 D104 0.02093 -0.00017 0.00000 -0.00413 -0.00385 0.01708 D105 0.00866 0.00004 0.00000 0.00623 0.00601 0.01467 D106 -1.75160 -0.00092 0.00000 -0.06890 -0.06857 -1.82017 D107 1.85070 -0.00055 0.00000 -0.04035 -0.04018 1.81053 D108 0.04030 0.00001 0.00000 -0.01017 -0.00962 0.03068 D109 0.02803 0.00023 0.00000 0.00020 0.00024 0.02828 D110 -1.73222 -0.00074 0.00000 -0.07494 -0.07434 -1.80656 D111 1.87008 -0.00037 0.00000 -0.04638 -0.04594 1.82413 D112 1.79145 0.00087 0.00000 0.05495 0.05489 1.84634 D113 1.77918 0.00108 0.00000 0.06531 0.06475 1.84393 D114 0.01893 0.00012 0.00000 -0.00982 -0.00984 0.00909 D115 -2.66196 0.00049 0.00000 0.01874 0.01856 -2.64340 D116 -1.78386 0.00002 0.00000 -0.00286 -0.00240 -1.78627 D117 -1.79614 0.00023 0.00000 0.00751 0.00746 -1.78868 D118 2.72680 -0.00073 0.00000 -0.06763 -0.06713 2.65967 D119 0.04591 -0.00037 0.00000 -0.03907 -0.03873 0.00718 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.131547 0.001800 NO RMS Displacement 0.032821 0.001200 NO Predicted change in Energy=-2.169103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384727 1.363655 0.133787 2 6 0 1.367103 -1.344880 0.139281 3 6 0 2.313844 -0.691613 -0.654917 4 6 0 2.316093 0.704703 -0.663065 5 1 0 1.215400 2.446396 0.024485 6 1 0 1.208187 -2.431464 0.039530 7 1 0 2.924793 -1.252594 -1.377194 8 1 0 2.929035 1.257644 -1.387975 9 6 0 1.006062 0.775151 1.448303 10 1 0 0.023306 1.198142 1.793370 11 1 0 1.777739 1.111102 2.196990 12 6 0 0.955763 -0.746486 1.439861 13 1 0 1.657260 -1.144167 2.226535 14 1 0 -0.071174 -1.095751 1.735550 15 8 0 -2.037570 -0.028292 0.299043 16 6 0 -1.398599 -1.160970 -0.243886 17 6 0 -1.402614 1.118971 -0.221018 18 6 0 -0.276516 -0.714140 -1.112525 19 8 0 -1.857368 -2.245466 0.078403 20 6 0 -0.283845 0.695999 -1.104746 21 8 0 -1.865457 2.192693 0.129764 22 1 0 0.086426 -1.353940 -1.919914 23 1 0 0.068314 1.342715 -1.911441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708598 0.000000 3 C 2.389444 1.397794 0.000000 4 C 1.391630 2.396901 1.396342 0.000000 5 H 1.101339 3.796046 3.393415 2.172037 0.000000 6 H 3.800392 1.102665 2.175274 3.399506 4.877889 7 H 3.391110 2.175916 1.099837 2.170601 4.309205 8 H 2.170688 3.397834 2.171506 1.098606 2.518872 9 C 1.489186 2.517622 2.878407 2.485764 2.205480 10 H 2.152923 3.317946 3.848617 3.396238 2.471474 11 H 2.115431 3.230269 3.416221 2.938521 2.611325 12 C 2.518439 1.489558 2.497097 2.894607 3.502171 13 H 3.277657 2.116862 2.989761 3.493160 4.235140 14 H 3.276274 2.163049 3.400878 3.833280 4.138819 15 O 3.698235 3.653864 4.503869 4.518552 4.096496 16 C 3.776675 2.798169 3.764503 4.177965 4.462971 17 C 2.820466 3.724475 4.156747 3.767732 2.945561 18 C 2.937730 2.160170 2.630566 2.989440 3.675268 19 O 4.851804 3.348429 4.511233 5.164402 5.608778 20 C 2.182627 2.904895 2.979228 2.637202 2.566474 21 O 3.354254 4.792073 5.138240 4.508664 3.093078 22 H 3.645353 2.424974 2.645805 3.284676 4.415634 23 H 2.432353 3.621530 3.280206 2.649153 2.506338 6 7 8 9 10 6 H 0.000000 7 H 2.518646 0.000000 8 H 4.313769 2.510264 0.000000 9 C 3.508259 3.971991 3.460506 0.000000 10 H 4.201659 4.947445 4.309033 1.124189 0.000000 11 H 4.186741 4.435942 3.768147 1.126447 1.802366 12 C 2.205401 3.474050 3.988358 1.522492 2.185412 13 H 2.577167 3.821683 4.522255 2.171056 2.888572 14 H 2.509458 4.323146 4.929110 2.177894 2.296565 15 O 4.046915 5.379008 5.400632 3.351121 2.825661 16 C 2.913729 4.470403 5.087932 3.520577 3.426023 17 C 4.414721 5.068285 4.488229 2.950689 2.469266 18 C 2.545737 3.257048 3.773508 3.228131 3.491553 19 O 3.071439 5.096432 6.109967 4.381779 4.282112 20 C 3.649185 3.763854 3.273875 2.861500 2.957290 21 O 5.553221 6.089944 5.115174 3.463176 2.706315 22 H 2.501765 2.891564 3.896633 4.089455 4.506172 23 H 4.398867 3.896219 2.909463 3.534032 3.707904 11 12 13 14 15 11 H 0.000000 12 C 2.167839 0.000000 13 H 2.258678 1.126545 0.000000 14 H 2.915752 1.124285 1.797468 0.000000 15 O 4.411010 3.282881 4.314182 2.658897 0.000000 16 C 4.605358 2.924007 3.929572 2.384215 1.409260 17 C 3.995182 3.435170 4.524946 3.241279 1.410619 18 C 4.301670 2.834471 3.882490 2.880854 2.358860 19 O 5.382283 3.466152 4.263794 2.694155 2.235400 20 C 3.914575 3.176855 4.272180 3.364948 2.360248 21 O 4.326216 4.279534 5.285889 4.075766 2.234067 22 H 5.087816 3.523185 4.438982 3.667958 3.345515 23 H 4.455894 4.047660 5.082536 4.389319 3.346737 16 17 18 19 20 16 C 0.000000 17 C 2.280059 0.000000 18 C 1.487703 2.328772 0.000000 19 O 1.220848 3.408210 2.502471 0.000000 20 C 2.330684 1.487119 1.410180 3.539496 0.000000 21 O 3.406556 1.220717 3.538036 4.438464 2.503119 22 H 2.247579 3.349444 1.092222 2.926846 2.236928 23 H 3.346791 2.251937 2.233345 4.532414 1.092253 21 22 23 21 O 0.000000 22 H 4.537580 0.000000 23 H 2.937423 2.696729 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 1.410744 1.326939 0.107545 2 6 0 1.305776 -1.379125 0.159574 3 6 0 2.273839 -0.770490 -0.644319 4 6 0 2.321125 0.624681 -0.676466 5 1 0 1.276526 2.412530 -0.020608 6 1 0 1.111995 -2.461580 0.078279 7 1 0 2.867060 -1.363231 -1.355930 8 1 0 2.952263 1.145008 -1.409856 9 6 0 1.012058 0.773681 1.431415 10 1 0 0.043130 1.234007 1.767688 11 1 0 1.793463 1.097438 2.175371 12 6 0 0.912721 -0.745465 1.449057 13 1 0 1.600288 -1.151933 2.243501 14 1 0 -0.125222 -1.056305 1.749169 15 8 0 -2.054817 0.049063 0.291581 16 6 0 -1.452195 -1.112806 -0.230839 17 6 0 -1.382703 1.166136 -0.247175 18 6 0 -0.315467 -0.717404 -1.105349 19 8 0 -1.946003 -2.176239 0.109358 20 6 0 -0.277324 0.692163 -1.121824 21 8 0 -1.811009 2.260101 0.084404 22 1 0 0.027414 -1.382385 -1.901077 23 1 0 0.096268 1.313198 -1.938990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174624 0.8863480 0.6796644 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9051728763 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501903476148E-01 A.U. after 15 cycles Convg = 0.8570D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123699 0.001192295 0.001292264 2 6 0.002234523 0.000506890 -0.001719628 3 6 -0.001620677 -0.002395102 0.001063430 4 6 0.001775521 -0.001328811 -0.001060768 5 1 0.000001890 0.000528966 -0.000176539 6 1 0.000247960 0.000180151 0.000010072 7 1 -0.000185248 -0.000015022 0.000341782 8 1 0.000065249 0.000091879 -0.000835778 9 6 -0.000954507 0.000062640 0.000161387 10 1 -0.000146843 -0.000831745 -0.000318869 11 1 -0.000239244 0.000358347 0.000089088 12 6 0.000346769 0.000778739 0.000913131 13 1 0.000072059 0.000252949 -0.000055410 14 1 0.000326206 -0.000471109 -0.000635400 15 8 -0.000608918 0.000172098 -0.000510421 16 6 -0.000662159 -0.000291631 0.000225291 17 6 -0.000353066 0.000233771 0.000225742 18 6 0.000661976 0.000584326 0.000545806 19 8 0.000100513 0.000610791 -0.000011030 20 6 -0.000033199 -0.000432219 0.000621274 21 8 0.000229584 -0.000278755 0.000043936 22 1 -0.000051830 0.000239243 -0.000501435 23 1 -0.000082858 0.000251309 0.000292075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395102 RMS 0.000739958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002894798 RMS 0.000336719 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08298 -0.00180 0.00370 0.00776 0.00946 Eigenvalues --- 0.01325 0.01692 0.01834 0.01928 0.02208 Eigenvalues --- 0.02334 0.02416 0.02554 0.02748 0.02912 Eigenvalues --- 0.03069 0.03158 0.03752 0.03991 0.04464 Eigenvalues --- 0.04749 0.05066 0.05885 0.06043 0.06662 Eigenvalues --- 0.06768 0.07972 0.08558 0.08812 0.10925 Eigenvalues --- 0.11087 0.11943 0.12603 0.14125 0.15634 Eigenvalues --- 0.15720 0.16489 0.17585 0.18120 0.18239 Eigenvalues --- 0.24028 0.25317 0.26301 0.26377 0.27682 Eigenvalues --- 0.28585 0.29065 0.29296 0.29491 0.29872 Eigenvalues --- 0.31182 0.31380 0.31962 0.33943 0.34048 Eigenvalues --- 0.35372 0.42260 0.44958 0.47406 0.48704 Eigenvalues --- 0.60841 0.94891 0.96979 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 0.39122 0.38622 0.20157 0.20068 0.19226 D115 R5 D118 D99 D95 1 -0.16235 0.15952 0.15587 0.14524 0.14230 RFO step: Lambda0=6.333289528D-07 Lambda=-2.01116897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.03259067 RMS(Int)= 0.00143819 Iteration 2 RMS(Cart)= 0.00125132 RMS(Int)= 0.00069134 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00069133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62980 0.00289 0.00000 0.01915 0.01902 2.64882 R2 2.08123 0.00039 0.00000 0.00357 0.00360 2.08482 R3 2.81415 0.00018 0.00000 0.00354 0.00373 2.81789 R4 4.12457 -0.00012 0.00000 -0.06663 -0.06687 4.05770 R5 4.59648 -0.00020 0.00000 0.00250 0.00265 4.59913 R6 2.64145 -0.00256 0.00000 -0.01667 -0.01677 2.62468 R7 2.08373 -0.00032 0.00000 -0.00323 -0.00339 2.08034 R8 2.81486 0.00067 0.00000 -0.00010 -0.00075 2.81410 R9 4.08213 0.00027 0.00000 0.06844 0.06844 4.15056 R10 4.58254 0.00008 0.00000 0.00737 0.00714 4.58968 R11 2.63870 0.00062 0.00000 0.00290 0.00265 2.64136 R12 2.07839 -0.00032 0.00000 -0.00241 -0.00241 2.07598 R13 2.07606 0.00063 0.00000 0.00392 0.00392 2.07999 R14 4.84993 0.00005 0.00000 -0.08689 -0.08694 4.76299 R15 4.81075 0.00023 0.00000 0.02944 0.02984 4.84058 R16 2.12441 -0.00018 0.00000 -0.00197 -0.00189 2.12252 R17 2.12868 0.00000 0.00000 -0.00049 -0.00049 2.12819 R18 2.87709 -0.00023 0.00000 -0.00045 0.00130 2.87840 R19 4.66624 -0.00006 0.00000 -0.10969 -0.11014 4.55609 R20 2.12886 -0.00008 0.00000 0.00079 0.00079 2.12965 R21 2.12459 -0.00012 0.00000 -0.00189 -0.00120 2.12339 R22 4.50551 -0.00013 0.00000 0.20327 0.20368 4.70920 R23 2.66312 -0.00003 0.00000 0.00136 0.00032 2.66343 R24 2.66568 -0.00022 0.00000 -0.00372 -0.00504 2.66065 R25 2.81135 0.00035 0.00000 -0.00283 -0.00253 2.80882 R26 2.30707 -0.00058 0.00000 -0.00108 -0.00108 2.30599 R27 2.81025 0.00025 0.00000 0.00670 0.00675 2.81700 R28 2.30682 -0.00032 0.00000 -0.00089 -0.00089 2.30593 R29 2.66485 -0.00028 0.00000 -0.00302 -0.00307 2.66178 R30 2.06400 0.00033 0.00000 -0.00025 0.00017 2.06417 R31 2.06406 -0.00009 0.00000 0.00166 0.00191 2.06597 A1 2.10782 0.00031 0.00000 -0.00050 -0.00087 2.10695 A2 2.08116 -0.00026 0.00000 0.00156 0.00163 2.08279 A3 1.61268 -0.00021 0.00000 0.01218 0.01259 1.62526 A4 1.44715 0.00002 0.00000 0.01159 0.01202 1.45917 A5 2.02308 0.00006 0.00000 -0.00063 -0.00022 2.02286 A6 1.41193 -0.00011 0.00000 -0.01602 -0.01596 1.39598 A7 1.75750 -0.00004 0.00000 0.00277 0.00194 1.75944 A8 2.21580 -0.00005 0.00000 0.00243 0.00136 2.21716 A9 2.10221 -0.00044 0.00000 0.00933 0.00881 2.11102 A10 2.08908 0.00054 0.00000 -0.00322 -0.00292 2.08616 A11 1.62045 0.00024 0.00000 -0.01572 -0.01538 1.60506 A12 1.44745 -0.00012 0.00000 -0.01739 -0.01691 1.43054 A13 2.02090 -0.00009 0.00000 0.00449 0.00444 2.02533 A14 1.41354 0.00017 0.00000 -0.01126 -0.01099 1.40254 A15 1.75032 -0.00038 0.00000 0.00697 0.00605 1.75637 A16 2.21067 -0.00029 0.00000 0.00738 0.00628 2.21694 A17 2.06207 0.00033 0.00000 -0.00079 -0.00090 2.06117 A18 2.10713 -0.00036 0.00000 0.00042 0.00047 2.10760 A19 2.10055 0.00003 0.00000 0.00182 0.00188 2.10244 A20 2.05905 -0.00053 0.00000 -0.00015 -0.00027 2.05878 A21 2.10936 0.00045 0.00000 0.00070 0.00073 2.11010 A22 2.10372 0.00005 0.00000 -0.00141 -0.00131 2.10240 A23 1.92254 0.00006 0.00000 0.01229 0.01090 1.93345 A24 1.86987 0.00010 0.00000 -0.00205 -0.00102 1.86885 A25 1.98064 -0.00022 0.00000 -0.00195 -0.00298 1.97767 A26 1.85734 -0.00005 0.00000 -0.00439 -0.00479 1.85255 A27 1.92716 0.00011 0.00000 -0.00226 -0.00008 1.92708 A28 1.90116 0.00002 0.00000 -0.00202 -0.00246 1.89870 A29 1.81558 0.00015 0.00000 0.03533 0.03454 1.85012 A30 1.97928 0.00030 0.00000 0.00419 0.00307 1.98235 A31 1.87124 -0.00008 0.00000 -0.00890 -0.00752 1.86372 A32 1.93593 -0.00015 0.00000 -0.00719 -0.00989 1.92604 A33 1.90537 0.00000 0.00000 -0.01179 -0.01260 1.89277 A34 1.91686 -0.00019 0.00000 0.01656 0.01995 1.93682 A35 1.84986 0.00012 0.00000 0.00638 0.00609 1.85596 A36 1.87412 0.00038 0.00000 -0.05828 -0.05946 1.81466 A37 1.88342 -0.00013 0.00000 -0.00137 -0.00157 1.88185 A38 1.48128 0.00023 0.00000 0.06224 0.06210 1.54338 A39 1.62744 -0.00031 0.00000 -0.00223 -0.00372 1.62372 A40 1.58514 0.00015 0.00000 -0.04621 -0.04499 1.54015 A41 1.90236 0.00016 0.00000 0.00259 0.00304 1.90540 A42 2.02850 -0.00020 0.00000 -0.00447 -0.00468 2.02382 A43 2.35233 0.00003 0.00000 0.00188 0.00164 2.35397 A44 1.55604 0.00007 0.00000 -0.02207 -0.02293 1.53312 A45 1.63030 -0.00012 0.00000 -0.00302 -0.00355 1.62675 A46 1.52711 0.00009 0.00000 0.00761 0.00839 1.53550 A47 1.90328 0.00008 0.00000 0.00040 0.00072 1.90401 A48 2.02501 -0.00010 0.00000 0.00196 0.00156 2.02658 A49 2.35488 0.00002 0.00000 -0.00233 -0.00236 2.35252 A50 1.71917 0.00031 0.00000 0.00372 0.00371 1.72288 A51 1.86788 0.00013 0.00000 0.00069 0.00053 1.86841 A52 1.54383 0.00026 0.00000 0.00339 0.00375 1.54759 A53 2.31190 0.00002 0.00000 -0.00192 -0.00223 2.30967 A54 1.31354 0.00002 0.00000 -0.02137 -0.02141 1.29213 A55 1.86837 -0.00021 0.00000 0.00033 -0.00044 1.86793 A56 2.10169 0.00017 0.00000 0.01437 0.01468 2.11637 A57 2.20380 -0.00007 0.00000 -0.00043 -0.00029 2.20350 A58 1.72228 0.00006 0.00000 0.00310 0.00298 1.72526 A59 1.88078 0.00001 0.00000 0.00084 0.00047 1.88125 A60 1.55482 0.00004 0.00000 -0.00324 -0.00328 1.55153 A61 2.32046 0.00010 0.00000 0.01104 0.01082 2.33128 A62 1.30031 -0.00015 0.00000 0.02450 0.02457 1.32487 A63 1.86670 0.00009 0.00000 -0.00107 -0.00119 1.86551 A64 2.10952 -0.00017 0.00000 -0.01317 -0.01353 2.09599 A65 2.19731 0.00005 0.00000 -0.00590 -0.00622 2.19109 D1 -2.93989 0.00016 0.00000 0.00735 0.00701 -2.93288 D2 0.04329 -0.00004 0.00000 0.00111 0.00094 0.04423 D3 0.61395 -0.00017 0.00000 0.00630 0.00557 0.61951 D4 -2.68606 -0.00037 0.00000 0.00005 -0.00050 -2.68656 D5 -1.19548 0.00005 0.00000 -0.00433 -0.00442 -1.19990 D6 1.78770 -0.00015 0.00000 -0.01057 -0.01049 1.77721 D7 -1.63163 -0.00004 0.00000 -0.00419 -0.00406 -1.63568 D8 1.35155 -0.00024 0.00000 -0.01043 -0.01012 1.34143 D9 -2.79590 0.00049 0.00000 0.04735 0.04682 -2.74908 D10 1.47397 0.00046 0.00000 0.04735 0.04744 1.52141 D11 -0.62512 0.00051 0.00000 0.05247 0.05300 -0.57211 D12 0.73847 0.00011 0.00000 0.04634 0.04563 0.78409 D13 -1.27485 0.00009 0.00000 0.04634 0.04624 -1.22861 D14 2.90925 0.00014 0.00000 0.05147 0.05181 2.96106 D15 -1.06990 0.00015 0.00000 0.06379 0.06332 -1.00658 D16 -3.08321 0.00012 0.00000 0.06379 0.06393 -3.01928 D17 1.10088 0.00017 0.00000 0.06891 0.06950 1.17039 D18 -0.97830 0.00024 0.00000 0.06766 0.06711 -0.91119 D19 -2.99161 0.00021 0.00000 0.06765 0.06772 -2.92389 D20 1.19248 0.00026 0.00000 0.07278 0.07329 1.26577 D21 2.96386 -0.00032 0.00000 0.00583 0.00579 2.96965 D22 1.02625 -0.00045 0.00000 0.00551 0.00575 1.03200 D23 0.86312 0.00000 0.00000 0.00082 0.00065 0.86377 D24 -1.07449 -0.00013 0.00000 0.00050 0.00061 -1.07388 D25 2.94874 0.00009 0.00000 -0.03195 -0.03162 2.91712 D26 -0.01814 0.00005 0.00000 -0.04150 -0.04142 -0.05956 D27 -0.60524 0.00011 0.00000 -0.00157 -0.00081 -0.60605 D28 2.71107 0.00006 0.00000 -0.01112 -0.01061 2.70045 D29 1.20190 -0.00009 0.00000 -0.00345 -0.00344 1.19846 D30 -1.76498 -0.00013 0.00000 -0.01300 -0.01324 -1.77822 D31 1.63675 -0.00015 0.00000 -0.00471 -0.00468 1.63207 D32 -1.33013 -0.00019 0.00000 -0.01426 -0.01448 -1.34461 D33 0.54164 0.00031 0.00000 0.05968 0.05921 0.60084 D34 -1.56282 0.00019 0.00000 0.07796 0.07816 -1.48466 D35 2.70821 0.00018 0.00000 0.07918 0.08024 2.78846 D36 -2.99380 0.00024 0.00000 0.08992 0.08966 -2.90414 D37 1.18493 0.00011 0.00000 0.10820 0.10862 1.29355 D38 -0.82723 0.00010 0.00000 0.10942 0.11070 -0.71653 D39 -1.19143 0.00011 0.00000 0.07495 0.07455 -1.11688 D40 2.98730 -0.00001 0.00000 0.09323 0.09350 3.08081 D41 0.97515 -0.00002 0.00000 0.09445 0.09559 1.07073 D42 -1.27970 0.00022 0.00000 0.08245 0.08184 -1.19786 D43 2.89904 0.00010 0.00000 0.10073 0.10080 2.99983 D44 0.88688 0.00008 0.00000 0.10194 0.10288 0.98976 D45 -2.98453 -0.00055 0.00000 0.00164 0.00242 -2.98211 D46 -1.04997 -0.00062 0.00000 0.00363 0.00352 -1.04645 D47 -0.87492 0.00000 0.00000 -0.00430 -0.00331 -0.87824 D48 1.05964 -0.00007 0.00000 -0.00232 -0.00221 1.05743 D49 0.01336 -0.00009 0.00000 -0.03005 -0.03016 -0.01680 D50 -2.97036 0.00007 0.00000 -0.02403 -0.02432 -2.99467 D51 2.98092 -0.00009 0.00000 -0.02068 -0.02053 2.96039 D52 -0.00279 0.00007 0.00000 -0.01466 -0.01469 -0.01748 D53 0.78529 -0.00014 0.00000 -0.06593 -0.06689 0.71841 D54 2.80650 -0.00003 0.00000 -0.06456 -0.06525 2.74125 D55 -1.41599 0.00002 0.00000 -0.07072 -0.07098 -1.48697 D56 0.05470 -0.00004 0.00000 -0.07488 -0.07489 -0.02020 D57 2.13974 0.00004 0.00000 -0.09162 -0.09107 2.04867 D58 -2.12221 0.00007 0.00000 -0.08137 -0.07983 -2.20205 D59 2.22297 -0.00005 0.00000 -0.06187 -0.06277 2.16021 D60 -1.97517 0.00004 0.00000 -0.07861 -0.07894 -2.05412 D61 0.04606 0.00007 0.00000 -0.06836 -0.06771 -0.02164 D62 -2.02657 -0.00003 0.00000 -0.06965 -0.07004 -2.09661 D63 0.05847 0.00005 0.00000 -0.08639 -0.08622 -0.02775 D64 2.07970 0.00008 0.00000 -0.07614 -0.07498 2.00472 D65 1.78290 0.00022 0.00000 0.06040 0.06118 1.84408 D66 -0.12011 0.00014 0.00000 0.06130 0.06162 -0.05848 D67 -2.47403 0.00012 0.00000 0.06332 0.06364 -2.41039 D68 -0.68774 -0.00027 0.00000 -0.09342 -0.09085 -0.77860 D69 1.51398 -0.00013 0.00000 -0.08102 -0.07935 1.43463 D70 -2.71316 -0.00016 0.00000 -0.08286 -0.08039 -2.79355 D71 -1.88359 0.00004 0.00000 0.08330 0.08141 -1.80218 D72 0.01533 0.00023 0.00000 0.08789 0.08697 0.10230 D73 2.37051 0.00026 0.00000 0.08525 0.08534 2.45584 D74 1.63491 -0.00029 0.00000 -0.00546 -0.00691 1.62801 D75 0.03490 -0.00003 0.00000 -0.02416 -0.02420 0.01070 D76 -3.10564 0.00002 0.00000 -0.02591 -0.02620 -3.13184 D77 -1.65790 0.00016 0.00000 0.02734 0.02810 -1.62980 D78 -0.02924 0.00006 0.00000 0.01653 0.01643 -0.01281 D79 3.11033 0.00002 0.00000 0.02975 0.03011 3.14044 D80 0.41121 0.00004 0.00000 -0.04000 -0.03967 0.37154 D81 0.82060 -0.00008 0.00000 -0.04289 -0.04256 0.77805 D82 -1.52297 -0.00016 0.00000 -0.04227 -0.04155 -1.56452 D83 2.07517 0.00007 0.00000 -0.06915 -0.06896 2.00621 D84 1.90675 0.00018 0.00000 0.02517 0.02493 1.93169 D85 2.31615 0.00006 0.00000 0.02228 0.02205 2.33819 D86 -0.02742 -0.00002 0.00000 0.02290 0.02305 -0.00437 D87 -2.71247 0.00021 0.00000 -0.00398 -0.00435 -2.71682 D88 -1.23617 0.00013 0.00000 0.02737 0.02747 -1.20870 D89 -0.82678 0.00000 0.00000 0.02448 0.02458 -0.80220 D90 3.11284 -0.00007 0.00000 0.02510 0.02558 3.13843 D91 0.42779 0.00015 0.00000 -0.00178 -0.00182 0.42597 D92 -0.36109 -0.00010 0.00000 -0.02831 -0.02874 -0.38984 D93 -0.76907 -0.00018 0.00000 -0.03681 -0.03744 -0.80651 D94 1.58778 -0.00003 0.00000 -0.02650 -0.02742 1.56036 D95 -2.01320 -0.00007 0.00000 -0.06669 -0.06717 -2.08037 D96 -1.93683 -0.00013 0.00000 -0.00391 -0.00327 -1.94010 D97 -2.34481 -0.00022 0.00000 -0.01241 -0.01196 -2.35677 D98 0.01205 -0.00007 0.00000 -0.00209 -0.00195 0.01010 D99 2.69425 -0.00010 0.00000 -0.04228 -0.04169 2.65255 D100 1.20733 -0.00008 0.00000 -0.02070 -0.02058 1.18676 D101 0.79935 -0.00017 0.00000 -0.02919 -0.02927 0.77008 D102 -3.12698 -0.00002 0.00000 -0.01888 -0.01925 3.13695 D103 -0.44478 -0.00005 0.00000 -0.05907 -0.05900 -0.50378 D104 0.01708 -0.00016 0.00000 -0.01350 -0.01362 0.00346 D105 0.01467 -0.00005 0.00000 -0.01652 -0.01664 -0.00197 D106 -1.82017 -0.00027 0.00000 -0.01688 -0.01667 -1.83684 D107 1.81053 -0.00016 0.00000 0.02827 0.02823 1.83875 D108 0.03068 -0.00002 0.00000 -0.01318 -0.01325 0.01744 D109 0.02828 0.00008 0.00000 -0.01620 -0.01627 0.01201 D110 -1.80656 -0.00014 0.00000 -0.01656 -0.01629 -1.82286 D111 1.82413 -0.00003 0.00000 0.02859 0.02860 1.85273 D112 1.84634 0.00016 0.00000 -0.00893 -0.00943 1.83691 D113 1.84393 0.00026 0.00000 -0.01195 -0.01245 1.83148 D114 0.00909 0.00005 0.00000 -0.01231 -0.01248 -0.00338 D115 -2.64340 0.00016 0.00000 0.03284 0.03242 -2.61098 D116 -1.78627 0.00000 0.00000 0.02502 0.02481 -1.76146 D117 -1.78868 0.00010 0.00000 0.02199 0.02178 -1.76689 D118 2.65967 -0.00012 0.00000 0.02163 0.02176 2.68143 D119 0.00718 -0.00001 0.00000 0.06678 0.06665 0.07383 Item Value Threshold Converged? Maximum Force 0.002895 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.200341 0.001800 NO RMS Displacement 0.032671 0.001200 NO Predicted change in Energy=-8.270254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363683 1.347919 0.130572 2 6 0 1.385188 -1.361097 0.147659 3 6 0 2.314278 -0.710379 -0.653872 4 6 0 2.315140 0.687358 -0.658819 5 1 0 1.190425 2.431409 0.015799 6 1 0 1.197409 -2.439991 0.035250 7 1 0 2.920906 -1.270236 -1.378720 8 1 0 2.936276 1.242390 -1.378285 9 6 0 0.968403 0.760477 1.442910 10 1 0 -0.041497 1.136349 1.759726 11 1 0 1.699376 1.142373 2.209811 12 6 0 0.996108 -0.762409 1.454482 13 1 0 1.763276 -1.099413 2.208092 14 1 0 0.011047 -1.179953 1.797844 15 8 0 -2.056477 0.007424 0.274867 16 6 0 -1.409816 -1.130158 -0.248795 17 6 0 -1.401535 1.146491 -0.231008 18 6 0 -0.283521 -0.695523 -1.115877 19 8 0 -1.869317 -2.208814 0.089488 20 6 0 -0.274036 0.712952 -1.104476 21 8 0 -1.844382 2.224984 0.129190 22 1 0 0.099024 -1.337605 -1.912458 23 1 0 0.060951 1.352862 -1.925160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709155 0.000000 3 C 2.399078 1.388919 0.000000 4 C 1.401695 2.389850 1.397746 0.000000 5 H 1.103241 3.799792 3.403283 2.182156 0.000000 6 H 3.792756 1.100868 2.171139 3.392840 4.871444 7 H 3.399653 2.167146 1.098563 2.171954 4.317571 8 H 2.181933 3.393011 2.173698 1.100683 2.530856 9 C 1.491162 2.520408 2.893319 2.497260 2.208609 10 H 2.161814 3.297185 3.845198 3.406566 2.497217 11 H 2.116170 3.258611 3.465758 2.969047 2.595059 12 C 2.518200 1.489159 2.487054 2.882309 3.508281 13 H 3.234996 2.111117 2.940373 3.422906 4.195356 14 H 3.316559 2.155037 3.396511 3.851089 4.196255 15 O 3.676308 3.705953 4.525627 4.521627 4.060195 16 C 3.738594 2.832412 3.769507 4.164947 4.417694 17 C 2.796023 3.767919 4.175410 3.769284 2.903478 18 C 2.905610 2.196384 2.638604 2.978976 3.637431 19 O 4.806696 3.363601 4.505592 5.143681 5.558697 20 C 2.147243 2.936417 2.988024 2.627374 2.520467 21 O 3.325797 4.826017 5.150146 4.504095 3.043932 22 H 3.603522 2.428755 2.623890 3.253191 4.372047 23 H 2.433756 3.662752 3.309172 2.669809 2.491244 6 7 8 9 10 6 H 0.000000 7 H 2.517555 0.000000 8 H 4.310646 2.512672 0.000000 9 C 3.503848 3.987187 3.473313 0.000000 10 H 4.159197 4.941390 4.327296 1.123189 0.000000 11 H 4.220666 4.493370 3.796625 1.126190 1.798125 12 C 2.206587 3.462624 3.975932 1.523182 2.185196 13 H 2.615072 3.772865 4.440954 2.162526 2.908070 14 H 2.470200 4.308827 4.951011 2.192665 2.317212 15 O 4.078607 5.398250 5.402373 3.328861 2.745801 16 C 2.931547 4.477891 5.078705 3.477398 3.323178 17 C 4.437146 5.083435 4.487989 2.927049 2.410981 18 C 2.561527 3.266150 3.767155 3.199163 3.418103 19 O 3.075905 5.097333 6.095809 4.324476 4.161819 20 C 3.661308 3.770397 3.265176 2.834623 2.904651 21 O 5.569857 6.099043 5.108098 3.432550 2.663488 22 H 2.493044 2.872705 3.871913 4.051698 4.430026 23 H 4.418199 3.919002 2.928953 3.538119 3.692663 11 12 13 14 15 11 H 0.000000 12 C 2.166403 0.000000 13 H 2.242697 1.126964 0.000000 14 H 2.900581 1.123649 1.801415 0.000000 15 O 4.374763 3.361906 4.421873 2.829131 0.000000 16 C 4.569050 2.970667 4.013198 2.492000 1.409427 17 C 3.946298 3.497638 4.583593 3.394698 1.407953 18 C 4.286017 2.872050 3.924447 2.968369 2.360440 19 O 5.334960 3.487973 4.349136 2.740949 2.231839 20 C 3.881141 3.215310 4.290503 3.476755 2.361663 21 O 4.249618 4.330046 5.328100 4.221448 2.232437 22 H 5.069962 3.531556 4.450326 3.714691 3.352563 23 H 4.452721 4.095225 5.098562 4.503155 3.336738 16 17 18 19 20 16 C 0.000000 17 C 2.276734 0.000000 18 C 1.486365 2.329370 0.000000 19 O 1.220277 3.402883 2.501541 0.000000 20 C 2.327927 1.490691 1.408553 3.536551 0.000000 21 O 3.404218 1.220247 3.537773 4.434046 2.504828 22 H 2.255528 3.354055 1.092314 2.939585 2.235350 23 H 3.337476 2.247578 2.229233 4.524409 1.093262 21 22 23 21 O 0.000000 22 H 4.542818 0.000000 23 H 2.934493 2.690766 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 -1.332034 -1.362804 0.114852 2 6 0 -1.385171 1.345613 0.149058 3 6 0 -2.304653 0.689237 -0.658914 4 6 0 -2.289202 -0.708355 -0.672723 5 1 0 -1.145872 -2.443450 -0.006352 6 1 0 -1.209714 2.427316 0.043962 7 1 0 -2.916000 1.246595 -1.381720 8 1 0 -2.902067 -1.265991 -1.397251 9 6 0 -0.946832 -0.779167 1.431876 10 1 0 0.066608 -1.145263 1.748839 11 1 0 -1.675169 -1.174427 2.194502 12 6 0 -0.992323 0.743188 1.453032 13 1 0 -1.765204 1.066429 2.206834 14 1 0 -0.013038 1.169981 1.801508 15 8 0 2.071899 0.016486 0.276232 16 6 0 1.413295 1.149771 -0.241830 17 6 0 1.431521 -1.126887 -0.238497 18 6 0 0.294262 0.707579 -1.114477 19 8 0 1.859359 2.231530 0.104437 20 6 0 0.301175 -0.700955 -1.112029 21 8 0 1.886036 -2.202421 0.115969 22 1 0 -0.093802 1.350222 -1.907929 23 1 0 -0.024325 -1.339484 -1.937591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174634 0.8845530 0.6792157 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7442009881 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499785870015E-01 A.U. after 19 cycles Convg = 0.5816D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003510119 -0.002520232 -0.003720569 2 6 -0.004361546 -0.001451081 0.002076977 3 6 0.003109461 0.003891277 -0.002183553 4 6 -0.003077105 0.002972978 0.003225905 5 1 0.001278116 -0.000590960 0.000441246 6 1 0.000671775 -0.001018118 0.000353769 7 1 0.000466368 -0.000040766 -0.000776753 8 1 -0.001253661 -0.000404213 0.000535813 9 6 0.000733813 -0.000891155 -0.001023597 10 1 -0.000310032 -0.000250956 -0.000659760 11 1 -0.000006306 0.000330126 0.000228318 12 6 0.000618865 -0.000155257 0.000317926 13 1 -0.000467920 -0.000721380 0.000435351 14 1 -0.000504933 0.001443691 -0.000880771 15 8 -0.000202952 0.000141605 -0.000028374 16 6 0.000832944 -0.001159778 -0.000234362 17 6 0.000978591 0.000246605 0.000228864 18 6 0.001017308 -0.001044025 0.001978624 19 8 -0.000336706 -0.001153393 0.000216230 20 6 -0.001918371 0.001030214 -0.000857702 21 8 -0.000585603 0.000935561 -0.000424628 22 1 -0.001188425 0.000084933 0.000053298 23 1 0.000996200 0.000324325 0.000697751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361546 RMS 0.001480367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005749531 RMS 0.000643274 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 15 17 18 19 20 21 22 23 25 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08282 0.00149 0.00469 0.00696 0.00943 Eigenvalues --- 0.01306 0.01674 0.01845 0.01921 0.02226 Eigenvalues --- 0.02321 0.02411 0.02527 0.02710 0.02886 Eigenvalues --- 0.03080 0.03113 0.03765 0.03965 0.04471 Eigenvalues --- 0.04762 0.05061 0.05838 0.05993 0.06668 Eigenvalues --- 0.06729 0.07936 0.08628 0.08662 0.10864 Eigenvalues --- 0.11126 0.11933 0.12663 0.14101 0.15654 Eigenvalues --- 0.15709 0.16496 0.17577 0.18115 0.18260 Eigenvalues --- 0.24008 0.25373 0.26320 0.26390 0.27738 Eigenvalues --- 0.28587 0.29064 0.29324 0.29543 0.29905 Eigenvalues --- 0.31183 0.31381 0.31971 0.33944 0.34049 Eigenvalues --- 0.35390 0.42285 0.44981 0.47453 0.48965 Eigenvalues --- 0.60901 0.94891 0.96988 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R14 R10 1 -0.38957 -0.38713 -0.20241 -0.20231 -0.18622 R5 D115 D118 D99 D95 1 -0.16256 0.16042 -0.15689 -0.14369 -0.14157 RFO step: Lambda0=5.759809878D-08 Lambda=-7.93159814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01583237 RMS(Int)= 0.00032416 Iteration 2 RMS(Cart)= 0.00026673 RMS(Int)= 0.00016784 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64882 -0.00575 0.00000 -0.01290 -0.01297 2.63585 R2 2.08482 -0.00072 0.00000 -0.00170 -0.00167 2.08315 R3 2.81789 -0.00013 0.00000 -0.00256 -0.00236 2.81552 R4 4.05770 0.00033 0.00000 0.03686 0.03684 4.09455 R5 4.59913 -0.00023 0.00000 -0.02199 -0.02201 4.57712 R6 2.62468 0.00487 0.00000 0.00932 0.00930 2.63398 R7 2.08034 0.00071 0.00000 0.00237 0.00240 2.08274 R8 2.81410 -0.00069 0.00000 0.00097 0.00083 2.81493 R9 4.15056 -0.00049 0.00000 -0.04043 -0.04043 4.11013 R10 4.58968 -0.00007 0.00000 -0.00848 -0.00846 4.58122 R11 2.64136 -0.00056 0.00000 -0.00151 -0.00160 2.63976 R12 2.07598 0.00079 0.00000 0.00166 0.00166 2.07765 R13 2.07999 -0.00126 0.00000 -0.00210 -0.00210 2.07789 R14 4.76299 0.00019 0.00000 0.06616 0.06605 4.82904 R15 4.84058 0.00009 0.00000 0.00172 0.00176 4.84234 R16 2.12252 0.00013 0.00000 0.00141 0.00136 2.12388 R17 2.12819 0.00026 0.00000 -0.00014 -0.00014 2.12805 R18 2.87840 -0.00037 0.00000 -0.00225 -0.00192 2.87647 R19 4.55609 -0.00058 0.00000 0.00218 0.00206 4.55815 R20 2.12965 0.00019 0.00000 -0.00141 -0.00141 2.12824 R21 2.12339 -0.00025 0.00000 0.00027 0.00055 2.12394 R22 4.70920 -0.00029 0.00000 -0.12147 -0.12134 4.58786 R23 2.66343 0.00086 0.00000 0.00050 0.00042 2.66385 R24 2.66065 0.00086 0.00000 0.00292 0.00261 2.66325 R25 2.80882 -0.00020 0.00000 0.00301 0.00305 2.81188 R26 2.30599 0.00121 0.00000 0.00047 0.00047 2.30646 R27 2.81700 -0.00050 0.00000 -0.00379 -0.00390 2.81310 R28 2.30593 0.00091 0.00000 0.00050 0.00050 2.30643 R29 2.66178 0.00115 0.00000 0.00257 0.00257 2.66435 R30 2.06417 -0.00059 0.00000 0.00026 0.00035 2.06453 R31 2.06597 0.00017 0.00000 -0.00105 -0.00097 2.06499 A1 2.10695 -0.00067 0.00000 -0.00446 -0.00457 2.10239 A2 2.08279 0.00054 0.00000 0.00625 0.00616 2.08895 A3 1.62526 0.00055 0.00000 -0.00411 -0.00405 1.62121 A4 1.45917 0.00015 0.00000 -0.00733 -0.00716 1.45201 A5 2.02286 0.00001 0.00000 -0.00080 -0.00059 2.02227 A6 1.39598 0.00017 0.00000 0.01775 0.01776 1.41374 A7 1.75944 -0.00046 0.00000 -0.01782 -0.01783 1.74161 A8 2.21716 -0.00037 0.00000 -0.01487 -0.01510 2.20206 A9 2.11102 0.00074 0.00000 -0.00701 -0.00723 2.10379 A10 2.08616 -0.00095 0.00000 0.00275 0.00286 2.08902 A11 1.60506 -0.00030 0.00000 0.01111 0.01114 1.61621 A12 1.43054 0.00025 0.00000 0.01340 0.01349 1.44403 A13 2.02533 0.00020 0.00000 -0.00270 -0.00277 2.02257 A14 1.40254 0.00000 0.00000 0.01431 0.01452 1.41706 A15 1.75637 0.00027 0.00000 -0.01366 -0.01379 1.74258 A16 2.21694 0.00013 0.00000 -0.01344 -0.01365 2.20329 A17 2.06117 -0.00088 0.00000 0.00027 0.00026 2.06144 A18 2.10760 0.00080 0.00000 0.00033 0.00034 2.10794 A19 2.10244 0.00006 0.00000 -0.00110 -0.00110 2.10134 A20 2.05878 0.00122 0.00000 0.00270 0.00265 2.06143 A21 2.11010 -0.00094 0.00000 -0.00220 -0.00219 2.10790 A22 2.10240 -0.00026 0.00000 -0.00114 -0.00112 2.10129 A23 1.93345 -0.00013 0.00000 -0.00870 -0.00876 1.92469 A24 1.86885 -0.00024 0.00000 0.00437 0.00437 1.87322 A25 1.97767 0.00069 0.00000 0.00319 0.00323 1.98090 A26 1.85255 0.00006 0.00000 0.00227 0.00231 1.85486 A27 1.92708 -0.00031 0.00000 -0.00658 -0.00659 1.92049 A28 1.89870 -0.00010 0.00000 0.00614 0.00602 1.90472 A29 1.85012 0.00037 0.00000 0.01706 0.01700 1.86712 A30 1.98235 -0.00050 0.00000 -0.00059 -0.00088 1.98147 A31 1.86372 0.00039 0.00000 0.00844 0.00866 1.87238 A32 1.92604 -0.00011 0.00000 -0.00185 -0.00238 1.92366 A33 1.89277 0.00001 0.00000 0.01115 0.01094 1.90371 A34 1.93682 0.00036 0.00000 -0.01552 -0.01488 1.92193 A35 1.85596 -0.00013 0.00000 -0.00023 -0.00028 1.85568 A36 1.81466 0.00022 0.00000 0.04505 0.04522 1.85988 A37 1.88185 0.00045 0.00000 0.00159 0.00152 1.88337 A38 1.54338 -0.00014 0.00000 -0.00361 -0.00346 1.53992 A39 1.62372 -0.00013 0.00000 -0.01273 -0.01316 1.61056 A40 1.54015 0.00028 0.00000 0.01764 0.01786 1.55801 A41 1.90540 -0.00069 0.00000 -0.00215 -0.00192 1.90348 A42 2.02382 0.00043 0.00000 0.00252 0.00234 2.02616 A43 2.35397 0.00026 0.00000 -0.00037 -0.00042 2.35355 A44 1.53312 -0.00004 0.00000 0.01044 0.01026 1.54338 A45 1.62675 -0.00032 0.00000 -0.01657 -0.01655 1.61021 A46 1.53550 0.00040 0.00000 0.01910 0.01918 1.55467 A47 1.90401 -0.00018 0.00000 -0.00055 -0.00055 1.90346 A48 2.02658 0.00032 0.00000 -0.00003 -0.00010 2.02647 A49 2.35252 -0.00014 0.00000 0.00075 0.00073 2.35325 A50 1.72288 -0.00012 0.00000 0.01474 0.01478 1.73766 A51 1.86841 -0.00015 0.00000 0.00589 0.00590 1.87431 A52 1.54759 -0.00019 0.00000 0.01468 0.01477 1.56236 A53 2.30967 0.00000 0.00000 0.00531 0.00518 2.31485 A54 1.29213 0.00007 0.00000 0.00982 0.01000 1.30213 A55 1.86793 0.00052 0.00000 -0.00008 -0.00045 1.86748 A56 2.11637 -0.00052 0.00000 -0.01314 -0.01334 2.10303 A57 2.20350 -0.00008 0.00000 -0.00373 -0.00389 2.19961 A58 1.72526 0.00042 0.00000 0.01594 0.01583 1.74110 A59 1.88125 -0.00018 0.00000 -0.00522 -0.00533 1.87592 A60 1.55153 0.00038 0.00000 0.01632 0.01623 1.56776 A61 2.33128 -0.00038 0.00000 -0.01334 -0.01340 2.31788 A62 1.32487 -0.00013 0.00000 -0.02186 -0.02186 1.30301 A63 1.86551 -0.00010 0.00000 0.00118 0.00138 1.86689 A64 2.09599 0.00003 0.00000 0.00404 0.00386 2.09986 A65 2.19109 0.00016 0.00000 0.00723 0.00690 2.19799 D1 -2.93288 -0.00048 0.00000 -0.01587 -0.01590 -2.94878 D2 0.04423 -0.00044 0.00000 -0.02039 -0.02042 0.02381 D3 0.61951 -0.00017 0.00000 -0.01849 -0.01861 0.60091 D4 -2.68656 -0.00013 0.00000 -0.02301 -0.02313 -2.70968 D5 -1.19990 -0.00007 0.00000 0.00345 0.00339 -1.19651 D6 1.77721 -0.00003 0.00000 -0.00107 -0.00113 1.77609 D7 -1.63568 0.00001 0.00000 0.00189 0.00199 -1.63369 D8 1.34143 0.00005 0.00000 -0.00263 -0.00253 1.33890 D9 -2.74908 -0.00035 0.00000 0.01329 0.01337 -2.73571 D10 1.52141 -0.00022 0.00000 0.01264 0.01273 1.53413 D11 -0.57211 -0.00035 0.00000 0.00013 0.00025 -0.57187 D12 0.78409 0.00011 0.00000 0.01175 0.01179 0.79589 D13 -1.22861 0.00024 0.00000 0.01110 0.01115 -1.21745 D14 2.96106 0.00011 0.00000 -0.00142 -0.00133 2.95973 D15 -1.00658 0.00017 0.00000 -0.00050 -0.00047 -1.00705 D16 -3.01928 0.00030 0.00000 -0.00115 -0.00111 -3.02039 D17 1.17039 0.00018 0.00000 -0.01367 -0.01359 1.15679 D18 -0.91119 0.00008 0.00000 -0.00345 -0.00331 -0.91450 D19 -2.92389 0.00021 0.00000 -0.00410 -0.00395 -2.92784 D20 1.26577 0.00008 0.00000 -0.01662 -0.01644 1.24934 D21 2.96965 0.00076 0.00000 0.00630 0.00653 2.97617 D22 1.03200 0.00075 0.00000 0.00010 0.00020 1.03220 D23 0.86377 0.00014 0.00000 0.00403 0.00417 0.86794 D24 -1.07388 0.00013 0.00000 -0.00217 -0.00215 -1.07603 D25 2.91712 0.00007 0.00000 0.02820 0.02820 2.94532 D26 -0.05956 0.00016 0.00000 0.03169 0.03165 -0.02791 D27 -0.60605 0.00009 0.00000 0.00664 0.00673 -0.59932 D28 2.70045 0.00018 0.00000 0.01013 0.01018 2.71064 D29 1.19846 0.00006 0.00000 -0.00221 -0.00221 1.19625 D30 -1.77822 0.00015 0.00000 0.00128 0.00124 -1.77698 D31 1.63207 0.00014 0.00000 -0.00031 -0.00030 1.63177 D32 -1.34461 0.00023 0.00000 0.00318 0.00315 -1.34146 D33 0.60084 -0.00070 0.00000 -0.02412 -0.02417 0.57667 D34 -1.48466 -0.00068 0.00000 -0.04328 -0.04318 -1.52784 D35 2.78846 -0.00069 0.00000 -0.04672 -0.04642 2.74204 D36 -2.90414 -0.00055 0.00000 -0.04565 -0.04570 -2.94985 D37 1.29355 -0.00053 0.00000 -0.06481 -0.06472 1.22883 D38 -0.71653 -0.00054 0.00000 -0.06825 -0.06796 -0.78448 D39 -1.11688 -0.00024 0.00000 -0.02978 -0.02980 -1.14668 D40 3.08081 -0.00022 0.00000 -0.04894 -0.04881 3.03200 D41 1.07073 -0.00023 0.00000 -0.05239 -0.05205 1.01869 D42 -1.19786 -0.00031 0.00000 -0.03605 -0.03606 -1.23391 D43 2.99983 -0.00029 0.00000 -0.05521 -0.05507 2.94476 D44 0.98976 -0.00030 0.00000 -0.05865 -0.05831 0.93145 D45 -2.98211 0.00066 0.00000 -0.00102 -0.00077 -2.98288 D46 -1.04645 0.00114 0.00000 0.00625 0.00629 -1.04015 D47 -0.87824 -0.00034 0.00000 0.00240 0.00266 -0.87558 D48 1.05743 0.00013 0.00000 0.00967 0.00972 1.06715 D49 -0.01680 0.00018 0.00000 0.01456 0.01448 -0.00232 D50 -2.99467 0.00021 0.00000 0.01916 0.01909 -2.97558 D51 2.96039 0.00016 0.00000 0.01122 0.01119 2.97157 D52 -0.01748 0.00019 0.00000 0.01582 0.01579 -0.00169 D53 0.71841 0.00023 0.00000 0.01994 0.02013 0.73854 D54 2.74125 -0.00009 0.00000 0.02199 0.02215 2.76340 D55 -1.48697 -0.00034 0.00000 0.02714 0.02717 -1.45980 D56 -0.02020 -0.00020 0.00000 0.01672 0.01674 -0.00345 D57 2.04867 -0.00001 0.00000 0.03448 0.03462 2.08329 D58 -2.20205 0.00005 0.00000 0.03209 0.03229 -2.16975 D59 2.16021 -0.00010 0.00000 0.00243 0.00246 2.16267 D60 -2.05412 0.00009 0.00000 0.02019 0.02034 -2.03378 D61 -0.02164 0.00015 0.00000 0.01780 0.01801 -0.00363 D62 -2.09661 -0.00026 0.00000 0.00504 0.00502 -2.09159 D63 -0.02775 -0.00006 0.00000 0.02281 0.02290 -0.00485 D64 2.00472 -0.00001 0.00000 0.02042 0.02057 2.02529 D65 1.84408 -0.00020 0.00000 -0.01185 -0.01206 1.83202 D66 -0.05848 -0.00003 0.00000 -0.01213 -0.01221 -0.07070 D67 -2.41039 0.00010 0.00000 -0.01362 -0.01356 -2.42396 D68 -0.77860 0.00046 0.00000 0.03285 0.03357 -0.74502 D69 1.43463 0.00000 0.00000 0.01903 0.01972 1.45435 D70 -2.79355 0.00012 0.00000 0.02396 0.02472 -2.76883 D71 -1.80218 0.00019 0.00000 -0.02850 -0.02882 -1.83100 D72 0.10230 -0.00051 0.00000 -0.03069 -0.03068 0.07162 D73 2.45584 -0.00024 0.00000 -0.03040 -0.03053 2.42532 D74 1.62801 -0.00022 0.00000 -0.01214 -0.01252 1.61549 D75 0.01070 -0.00004 0.00000 0.00257 0.00258 0.01328 D76 -3.13184 0.00000 0.00000 0.00561 0.00557 -3.12627 D77 -1.62980 0.00036 0.00000 0.01336 0.01334 -1.61646 D78 -0.01281 0.00001 0.00000 -0.00057 -0.00062 -0.01343 D79 3.14044 -0.00004 0.00000 -0.01311 -0.01310 3.12734 D80 0.37154 0.00021 0.00000 0.01671 0.01670 0.38824 D81 0.77805 0.00034 0.00000 0.01630 0.01624 0.79429 D82 -1.56452 0.00028 0.00000 0.00466 0.00465 -1.55987 D83 2.00621 0.00043 0.00000 0.04078 0.04049 2.04670 D84 1.93169 -0.00001 0.00000 0.00836 0.00840 1.94008 D85 2.33819 0.00011 0.00000 0.00795 0.00794 2.34614 D86 -0.00437 0.00005 0.00000 -0.00369 -0.00365 -0.00802 D87 -2.71682 0.00020 0.00000 0.03243 0.03219 -2.68464 D88 -1.20870 -0.00006 0.00000 0.00450 0.00461 -1.20409 D89 -0.80220 0.00007 0.00000 0.00410 0.00416 -0.79804 D90 3.13843 0.00000 0.00000 -0.00755 -0.00744 3.13099 D91 0.42597 0.00015 0.00000 0.02857 0.02840 0.45437 D92 -0.38984 -0.00009 0.00000 0.00268 0.00260 -0.38723 D93 -0.80651 0.00012 0.00000 0.01090 0.01073 -0.79577 D94 1.56036 -0.00015 0.00000 0.00355 0.00345 1.56381 D95 -2.08037 0.00004 0.00000 0.02734 0.02718 -2.05319 D96 -1.94010 0.00007 0.00000 -0.00264 -0.00253 -1.94262 D97 -2.35677 0.00029 0.00000 0.00559 0.00560 -2.35117 D98 0.01010 0.00001 0.00000 -0.00176 -0.00169 0.00842 D99 2.65255 0.00021 0.00000 0.02203 0.02205 2.67460 D100 1.18676 0.00014 0.00000 0.01321 0.01326 1.20001 D101 0.77008 0.00035 0.00000 0.02144 0.02139 0.79147 D102 3.13695 0.00008 0.00000 0.01409 0.01410 -3.13213 D103 -0.50378 0.00028 0.00000 0.03788 0.03784 -0.46594 D104 0.00346 0.00031 0.00000 0.00070 0.00059 0.00405 D105 -0.00197 0.00020 0.00000 0.00240 0.00224 0.00027 D106 -1.83684 -0.00005 0.00000 -0.01561 -0.01563 -1.85247 D107 1.83875 -0.00020 0.00000 -0.03974 -0.03983 1.79892 D108 0.01744 0.00007 0.00000 -0.00471 -0.00474 0.01270 D109 0.01201 -0.00004 0.00000 -0.00301 -0.00310 0.00891 D110 -1.82286 -0.00029 0.00000 -0.02103 -0.02097 -1.84382 D111 1.85273 -0.00044 0.00000 -0.04516 -0.04517 1.80757 D112 1.83691 0.00032 0.00000 0.01953 0.01938 1.85629 D113 1.83148 0.00021 0.00000 0.02123 0.02102 1.85250 D114 -0.00338 -0.00004 0.00000 0.00321 0.00315 -0.00023 D115 -2.61098 -0.00019 0.00000 -0.02092 -0.02105 -2.63203 D116 -1.76146 0.00003 0.00000 -0.02184 -0.02194 -1.78340 D117 -1.76689 -0.00008 0.00000 -0.02014 -0.02030 -1.78719 D118 2.68143 -0.00033 0.00000 -0.03816 -0.03817 2.64326 D119 0.07383 -0.00048 0.00000 -0.06229 -0.06237 0.01146 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.084100 0.001800 NO RMS Displacement 0.015859 0.001200 NO Predicted change in Energy=-4.351602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385890 1.354169 0.133905 2 6 0 1.387076 -1.356718 0.139858 3 6 0 2.320681 -0.701701 -0.661468 4 6 0 2.321370 0.695197 -0.663713 5 1 0 1.227583 2.439979 0.028347 6 1 0 1.224097 -2.441879 0.037039 7 1 0 2.927160 -1.259488 -1.389363 8 1 0 2.929718 1.250064 -1.392477 9 6 0 0.982963 0.762506 1.440588 10 1 0 -0.028144 1.146139 1.746622 11 1 0 1.709793 1.135102 2.215844 12 6 0 0.986263 -0.759650 1.444374 13 1 0 1.718772 -1.124190 2.218265 14 1 0 -0.021546 -1.147661 1.755839 15 8 0 -2.064812 -0.001200 0.279139 16 6 0 -1.411570 -1.139812 -0.234623 17 6 0 -1.411630 1.139470 -0.229234 18 6 0 -0.279318 -0.703280 -1.095747 19 8 0 -1.871154 -2.219517 0.101097 20 6 0 -0.278801 0.706629 -1.092578 21 8 0 -1.870147 2.217815 0.112200 22 1 0 0.082221 -1.344195 -1.903259 23 1 0 0.074440 1.349630 -1.902435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710894 0.000000 3 C 2.394379 1.393840 0.000000 4 C 1.394834 2.393531 1.396900 0.000000 5 H 1.102356 3.801682 3.397185 2.172460 0.000000 6 H 3.800729 1.102138 2.172241 3.396515 4.881867 7 H 3.395152 2.172518 1.099443 2.171254 4.310977 8 H 2.173496 3.394571 2.171333 1.099573 2.516328 9 C 1.489912 2.519190 2.889988 2.494784 2.206395 10 H 2.154907 3.293756 3.838018 3.396068 2.490650 11 H 2.118343 3.259299 3.467846 2.976473 2.592368 12 C 2.518981 1.489598 2.493712 2.888447 3.507278 13 H 3.255400 2.117514 2.972146 3.461082 4.211924 14 H 3.297074 2.153907 3.395332 3.839220 4.173213 15 O 3.710183 3.711113 4.539602 4.540103 4.106350 16 C 3.765838 2.831908 3.782041 4.181653 4.455242 17 C 2.829148 3.768281 4.184122 3.784368 2.953492 18 C 2.918571 2.174988 2.636019 2.984288 3.662570 19 O 4.835353 3.370755 4.522914 5.163115 5.596281 20 C 2.166740 2.924286 2.987734 2.635327 2.555419 21 O 3.368699 4.836068 5.165769 4.526502 3.106818 22 H 3.623638 2.424280 2.639232 3.272520 4.400333 23 H 2.422106 3.635698 3.285355 2.647907 2.499304 6 7 8 9 10 6 H 0.000000 7 H 2.516565 0.000000 8 H 4.310813 2.509555 0.000000 9 C 3.506591 3.984594 3.471862 0.000000 10 H 4.167092 4.935105 4.314358 1.123907 0.000000 11 H 4.216383 4.495950 3.810698 1.126113 1.800199 12 C 2.206139 3.470877 3.982926 1.522165 2.180002 13 H 2.595911 3.807031 4.487865 2.169290 2.903198 14 H 2.486141 4.312733 4.936693 2.181091 2.293828 15 O 4.102736 5.411744 5.413436 3.349797 2.760056 16 C 2.952273 4.491362 5.089098 3.486966 3.326375 17 C 4.454662 5.091758 4.495850 2.943549 2.412070 18 C 2.562457 3.267581 3.768490 3.189808 3.400367 19 O 3.103888 5.115364 6.108775 4.339664 4.175174 20 C 3.667130 3.772517 3.268005 2.830565 2.883930 21 O 5.593991 6.112322 5.122431 3.467387 2.685666 22 H 2.504705 2.892221 3.885784 4.053497 4.419907 23 H 4.411215 3.899840 2.902168 3.513678 3.656165 11 12 13 14 15 11 H 0.000000 12 C 2.169965 0.000000 13 H 2.259311 1.126217 0.000000 14 H 2.901749 1.123940 1.800860 0.000000 15 O 4.391998 3.352921 4.397365 2.769467 0.000000 16 C 4.574159 2.951806 3.976926 2.427791 1.409650 17 C 3.965061 3.486763 4.573163 3.332239 1.409333 18 C 4.278183 2.838501 3.892583 2.897492 2.360342 19 O 5.343108 3.478568 4.309258 2.703349 2.233860 20 C 3.883780 3.191628 4.278303 3.408526 2.360607 21 O 4.291102 4.335789 5.337120 4.176757 2.233784 22 H 5.075718 3.516480 4.440007 3.665841 3.343090 23 H 4.436285 4.059756 5.079742 4.430422 3.340720 16 17 18 19 20 16 C 0.000000 17 C 2.279288 0.000000 18 C 1.487981 2.329957 0.000000 19 O 1.220528 3.406329 2.503068 0.000000 20 C 2.329935 1.488628 1.409913 3.538754 0.000000 21 O 3.406499 1.220509 3.538738 4.437346 2.503508 22 H 2.248896 3.347020 1.092501 2.932457 2.234597 23 H 3.344719 2.247704 2.233905 4.531919 1.092748 21 22 23 21 O 0.000000 22 H 4.534505 0.000000 23 H 2.931538 2.693837 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 -1.369348 -1.356228 0.127970 2 6 0 -1.373240 1.354637 0.139685 3 6 0 -2.307152 0.700386 -0.661910 4 6 0 -2.306446 -0.696504 -0.667121 5 1 0 -1.210080 -2.441653 0.019916 6 1 0 -1.211471 2.440177 0.038975 7 1 0 -2.915065 1.259108 -1.387889 8 1 0 -2.915115 -1.250433 -1.396332 9 6 0 -0.965441 -0.766938 1.435423 10 1 0 0.046417 -1.150205 1.739426 11 1 0 -1.690964 -1.141908 2.210758 12 6 0 -0.970261 0.755203 1.442446 13 1 0 -1.702202 1.117363 2.217989 14 1 0 0.037534 1.143563 1.753524 15 8 0 2.080168 0.002292 0.271939 16 6 0 1.425169 1.141335 -0.238618 17 6 0 1.427517 -1.137952 -0.238072 18 6 0 0.292319 0.705497 -1.099307 19 8 0 1.884075 2.220786 0.098842 20 6 0 0.293217 -0.704416 -1.099133 21 8 0 1.887524 -2.216558 0.100519 22 1 0 -0.070833 1.347762 -1.905021 23 1 0 -0.060354 -1.346050 -1.909929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201892 0.8801791 0.6750392 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5080293330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504127779750E-01 A.U. after 14 cycles Convg = 0.8764D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266839 -0.000068266 -0.000118461 2 6 -0.000281683 -0.000079229 0.000059119 3 6 0.000182423 0.000239884 -0.000109968 4 6 -0.000210652 0.000187366 0.000200829 5 1 0.000067678 -0.000044125 0.000080085 6 1 0.000070302 -0.000057705 0.000026890 7 1 0.000011538 0.000004082 -0.000055198 8 1 -0.000086680 -0.000030417 0.000037713 9 6 0.000041749 -0.000092369 -0.000097862 10 1 -0.000022841 0.000031055 0.000012704 11 1 0.000024575 0.000029417 0.000006406 12 6 0.000029011 -0.000017786 -0.000014369 13 1 -0.000059896 -0.000111807 0.000039731 14 1 -0.000085858 0.000141834 -0.000064529 15 8 0.000026102 -0.000045145 0.000086096 16 6 0.000160375 -0.000167340 0.000019607 17 6 0.000162587 0.000090296 0.000036168 18 6 0.000065539 -0.000056383 0.000207797 19 8 -0.000018815 -0.000033976 0.000008449 20 6 -0.000267577 0.000015803 -0.000357112 21 8 -0.000076125 0.000065185 -0.000077024 22 1 -0.000121347 0.000003316 -0.000002815 23 1 0.000122758 -0.000003689 0.000075743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357112 RMS 0.000115075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000376580 RMS 0.000044196 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08240 0.00160 0.00484 0.00801 0.01025 Eigenvalues --- 0.01298 0.01623 0.01778 0.01915 0.02208 Eigenvalues --- 0.02305 0.02407 0.02501 0.02689 0.02861 Eigenvalues --- 0.03055 0.03116 0.03764 0.03923 0.04443 Eigenvalues --- 0.04695 0.05041 0.05879 0.06027 0.06653 Eigenvalues --- 0.06727 0.07961 0.08634 0.08768 0.10884 Eigenvalues --- 0.11104 0.11894 0.12635 0.14126 0.15639 Eigenvalues --- 0.15694 0.16508 0.17575 0.18121 0.18262 Eigenvalues --- 0.24053 0.25398 0.26250 0.26373 0.27667 Eigenvalues --- 0.28540 0.29065 0.29349 0.29456 0.29889 Eigenvalues --- 0.31183 0.31386 0.31985 0.33944 0.34051 Eigenvalues --- 0.35487 0.42293 0.45047 0.47648 0.49391 Eigenvalues --- 0.61198 0.94892 0.97043 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39304 0.38257 0.20460 0.19847 0.17964 R5 D115 D118 D99 D95 1 0.16296 -0.16227 0.15723 0.14530 0.14345 RFO step: Lambda0=2.339576977D-08 Lambda=-1.25566746D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291197 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 -0.00038 0.00000 -0.00086 -0.00086 2.63499 R2 2.08315 -0.00006 0.00000 -0.00022 -0.00022 2.08293 R3 2.81552 -0.00002 0.00000 -0.00032 -0.00032 2.81521 R4 4.09455 0.00006 0.00000 0.00779 0.00779 4.10233 R5 4.57712 0.00002 0.00000 0.00065 0.00066 4.57777 R6 2.63398 0.00027 0.00000 0.00094 0.00094 2.63491 R7 2.08274 0.00004 0.00000 0.00024 0.00024 2.08298 R8 2.81493 -0.00003 0.00000 0.00027 0.00026 2.81520 R9 4.11013 -0.00005 0.00000 -0.00881 -0.00881 4.10132 R10 4.58122 -0.00001 0.00000 -0.00108 -0.00108 4.58014 R11 2.63976 -0.00003 0.00000 -0.00014 -0.00014 2.63962 R12 2.07765 0.00004 0.00000 0.00008 0.00008 2.07773 R13 2.07789 -0.00009 0.00000 -0.00013 -0.00013 2.07776 R14 4.82904 0.00004 0.00000 0.00980 0.00980 4.83884 R15 4.84234 -0.00001 0.00000 -0.00432 -0.00432 4.83802 R16 2.12388 0.00002 0.00000 0.00011 0.00011 2.12399 R17 2.12805 0.00003 0.00000 0.00003 0.00003 2.12808 R18 2.87647 0.00002 0.00000 -0.00010 -0.00009 2.87639 R19 4.55815 -0.00003 0.00000 0.00893 0.00893 4.56708 R20 2.12824 0.00002 0.00000 -0.00011 -0.00011 2.12813 R21 2.12394 -0.00002 0.00000 0.00015 0.00016 2.12410 R22 4.58786 -0.00007 0.00000 -0.02023 -0.02023 4.56763 R23 2.66385 0.00006 0.00000 -0.00017 -0.00017 2.66368 R24 2.66325 0.00011 0.00000 0.00054 0.00053 2.66378 R25 2.81188 -0.00004 0.00000 0.00045 0.00046 2.81233 R26 2.30646 0.00004 0.00000 -0.00005 -0.00005 2.30642 R27 2.81310 -0.00005 0.00000 -0.00066 -0.00066 2.81244 R28 2.30643 0.00006 0.00000 0.00003 0.00003 2.30646 R29 2.66435 0.00007 0.00000 0.00013 0.00013 2.66448 R30 2.06453 -0.00005 0.00000 0.00014 0.00015 2.06467 R31 2.06499 -0.00001 0.00000 -0.00030 -0.00030 2.06470 A1 2.10239 -0.00003 0.00000 0.00030 0.00029 2.10268 A2 2.08895 0.00003 0.00000 0.00002 0.00002 2.08897 A3 1.62121 0.00001 0.00000 -0.00178 -0.00177 1.61944 A4 1.45201 -0.00001 0.00000 -0.00170 -0.00170 1.45031 A5 2.02227 0.00000 0.00000 0.00004 0.00005 2.02232 A6 1.41374 0.00002 0.00000 0.00182 0.00182 1.41556 A7 1.74161 -0.00002 0.00000 -0.00073 -0.00074 1.74087 A8 2.20206 -0.00002 0.00000 -0.00080 -0.00081 2.20125 A9 2.10379 0.00005 0.00000 -0.00114 -0.00114 2.10265 A10 2.08902 -0.00006 0.00000 0.00031 0.00031 2.08934 A11 1.61621 -0.00002 0.00000 0.00184 0.00185 1.61805 A12 1.44403 0.00002 0.00000 0.00200 0.00201 1.44604 A13 2.02257 0.00001 0.00000 -0.00056 -0.00056 2.02201 A14 1.41706 0.00000 0.00000 0.00123 0.00123 1.41829 A15 1.74258 0.00002 0.00000 -0.00034 -0.00035 1.74223 A16 2.20329 0.00001 0.00000 -0.00031 -0.00032 2.20297 A17 2.06144 -0.00005 0.00000 0.00012 0.00012 2.06155 A18 2.10794 0.00004 0.00000 -0.00023 -0.00023 2.10772 A19 2.10134 0.00000 0.00000 -0.00007 -0.00007 2.10126 A20 2.06143 0.00009 0.00000 -0.00001 -0.00001 2.06142 A21 2.10790 -0.00006 0.00000 -0.00002 -0.00002 2.10788 A22 2.10129 -0.00002 0.00000 -0.00001 -0.00001 2.10128 A23 1.92469 -0.00001 0.00000 -0.00100 -0.00101 1.92368 A24 1.87322 -0.00003 0.00000 -0.00008 -0.00007 1.87315 A25 1.98090 0.00004 0.00000 0.00028 0.00028 1.98118 A26 1.85486 0.00000 0.00000 0.00041 0.00041 1.85527 A27 1.92049 -0.00001 0.00000 0.00005 0.00007 1.92056 A28 1.90472 0.00000 0.00000 0.00036 0.00035 1.90508 A29 1.86712 0.00000 0.00000 -0.00264 -0.00264 1.86448 A30 1.98147 -0.00004 0.00000 -0.00017 -0.00018 1.98129 A31 1.87238 0.00002 0.00000 0.00057 0.00058 1.87295 A32 1.92366 0.00000 0.00000 0.00068 0.00066 1.92432 A33 1.90371 0.00002 0.00000 0.00141 0.00141 1.90512 A34 1.92193 0.00002 0.00000 -0.00171 -0.00168 1.92025 A35 1.85568 -0.00002 0.00000 -0.00074 -0.00074 1.85494 A36 1.85988 0.00000 0.00000 0.00532 0.00532 1.86519 A37 1.88337 0.00003 0.00000 0.00005 0.00005 1.88342 A38 1.53992 -0.00003 0.00000 -0.00495 -0.00495 1.53496 A39 1.61056 0.00003 0.00000 0.00043 0.00042 1.61098 A40 1.55801 0.00000 0.00000 0.00366 0.00366 1.56168 A41 1.90348 -0.00005 0.00000 -0.00016 -0.00015 1.90332 A42 2.02616 0.00002 0.00000 0.00024 0.00024 2.02640 A43 2.35355 0.00004 0.00000 -0.00008 -0.00009 2.35346 A44 1.54338 -0.00003 0.00000 0.00151 0.00150 1.54488 A45 1.61021 0.00001 0.00000 0.00047 0.00046 1.61067 A46 1.55467 0.00002 0.00000 -0.00033 -0.00032 1.55435 A47 1.90346 -0.00003 0.00000 -0.00004 -0.00004 1.90342 A48 2.02647 0.00004 0.00000 -0.00024 -0.00024 2.02623 A49 2.35325 0.00000 0.00000 0.00027 0.00027 2.35353 A50 1.73766 -0.00004 0.00000 -0.00024 -0.00024 1.73742 A51 1.87431 0.00000 0.00000 0.00050 0.00050 1.87481 A52 1.56236 -0.00004 0.00000 -0.00017 -0.00016 1.56219 A53 2.31485 0.00001 0.00000 0.00086 0.00086 2.31571 A54 1.30213 0.00001 0.00000 0.00268 0.00268 1.30481 A55 1.86748 0.00005 0.00000 -0.00010 -0.00010 1.86738 A56 2.10303 -0.00004 0.00000 -0.00163 -0.00163 2.10140 A57 2.19961 -0.00001 0.00000 -0.00046 -0.00046 2.19915 A58 1.74110 0.00000 0.00000 -0.00046 -0.00046 1.74063 A59 1.87592 -0.00002 0.00000 -0.00041 -0.00042 1.87550 A60 1.56776 0.00000 0.00000 0.00008 0.00008 1.56785 A61 2.31788 -0.00004 0.00000 -0.00152 -0.00153 2.31636 A62 1.30301 0.00000 0.00000 -0.00230 -0.00230 1.30071 A63 1.86689 0.00001 0.00000 0.00021 0.00021 1.86711 A64 2.09986 0.00001 0.00000 0.00138 0.00137 2.10123 A65 2.19799 0.00001 0.00000 0.00074 0.00074 2.19873 D1 -2.94878 -0.00002 0.00000 -0.00019 -0.00020 -2.94898 D2 0.02381 -0.00002 0.00000 -0.00049 -0.00049 0.02332 D3 0.60091 -0.00002 0.00000 -0.00121 -0.00122 0.59969 D4 -2.70968 -0.00001 0.00000 -0.00151 -0.00152 -2.71120 D5 -1.19651 -0.00001 0.00000 0.00070 0.00070 -1.19581 D6 1.77609 0.00000 0.00000 0.00040 0.00040 1.77649 D7 -1.63369 0.00001 0.00000 0.00081 0.00081 -1.63288 D8 1.33890 0.00001 0.00000 0.00051 0.00051 1.33941 D9 -2.73571 -0.00002 0.00000 -0.00307 -0.00307 -2.73878 D10 1.53413 0.00000 0.00000 -0.00299 -0.00299 1.53115 D11 -0.57187 -0.00002 0.00000 -0.00356 -0.00356 -0.57542 D12 0.79589 -0.00001 0.00000 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-0.00567 -0.00567 -2.42963 D68 -0.74502 0.00005 0.00000 0.00809 0.00811 -0.73692 D69 1.45435 0.00002 0.00000 0.00712 0.00714 1.46149 D70 -2.76883 0.00004 0.00000 0.00748 0.00750 -2.76133 D71 -1.83100 0.00000 0.00000 -0.00684 -0.00685 -1.83785 D72 0.07162 -0.00006 0.00000 -0.00716 -0.00716 0.06445 D73 2.42532 -0.00002 0.00000 -0.00708 -0.00708 2.41824 D74 1.61549 0.00002 0.00000 0.00098 0.00097 1.61646 D75 0.01328 0.00000 0.00000 0.00223 0.00223 0.01552 D76 -3.12627 0.00001 0.00000 0.00261 0.00261 -3.12366 D77 -1.61646 -0.00001 0.00000 -0.00248 -0.00247 -1.61893 D78 -0.01343 0.00000 0.00000 -0.00147 -0.00147 -0.01490 D79 3.12734 -0.00001 0.00000 -0.00287 -0.00286 3.12448 D80 0.38824 0.00003 0.00000 0.00335 0.00335 0.39158 D81 0.79429 0.00003 0.00000 0.00376 0.00376 0.79805 D82 -1.55987 0.00003 0.00000 0.00292 0.00293 -1.55694 D83 2.04670 0.00003 0.00000 0.00713 0.00714 2.05383 D84 1.94008 0.00000 0.00000 -0.00175 -0.00175 1.93833 D85 2.34614 0.00001 0.00000 -0.00134 -0.00134 2.34479 D86 -0.00802 0.00000 0.00000 -0.00217 -0.00217 -0.01019 D87 -2.68464 0.00001 0.00000 0.00204 0.00203 -2.68261 D88 -1.20409 0.00000 0.00000 -0.00224 -0.00223 -1.20632 D89 -0.79804 0.00000 0.00000 -0.00183 -0.00183 -0.79986 D90 3.13099 0.00000 0.00000 -0.00266 -0.00265 3.12834 D91 0.45437 0.00000 0.00000 0.00155 0.00155 0.45592 D92 -0.38723 -0.00001 0.00000 0.00242 0.00242 -0.38481 D93 -0.79577 0.00001 0.00000 0.00341 0.00341 -0.79237 D94 1.56381 -0.00002 0.00000 0.00185 0.00185 1.56565 D95 -2.05319 0.00001 0.00000 0.00633 0.00632 -2.04686 D96 -1.94262 0.00002 0.00000 0.00067 0.00067 -1.94195 D97 -2.35117 0.00004 0.00000 0.00166 0.00166 -2.34950 D98 0.00842 0.00000 0.00000 0.00010 0.00010 0.00852 D99 2.67460 0.00004 0.00000 0.00457 0.00458 2.67918 D100 1.20001 0.00003 0.00000 0.00244 0.00244 1.20246 D101 0.79147 0.00005 0.00000 0.00343 0.00343 0.79490 D102 -3.13213 0.00001 0.00000 0.00187 0.00187 -3.13026 D103 -0.46594 0.00005 0.00000 0.00635 0.00635 -0.45960 D104 0.00405 0.00001 0.00000 0.00073 0.00073 0.00478 D105 0.00027 0.00000 0.00000 0.00078 0.00078 0.00105 D106 -1.85247 0.00002 0.00000 0.00133 0.00133 -1.85114 D107 1.79892 -0.00002 0.00000 -0.00368 -0.00368 1.79524 D108 0.01270 -0.00001 0.00000 0.00048 0.00048 0.01317 D109 0.00891 -0.00002 0.00000 0.00054 0.00054 0.00945 D110 -1.84382 0.00000 0.00000 0.00108 0.00108 -1.84274 D111 1.80757 -0.00005 0.00000 -0.00393 -0.00393 1.80364 D112 1.85629 -0.00001 0.00000 0.00062 0.00062 1.85691 D113 1.85250 -0.00002 0.00000 0.00068 0.00068 1.85318 D114 -0.00023 0.00000 0.00000 0.00123 0.00122 0.00099 D115 -2.63203 -0.00004 0.00000 -0.00378 -0.00379 -2.63581 D116 -1.78340 -0.00003 0.00000 -0.00428 -0.00428 -1.78769 D117 -1.78719 -0.00004 0.00000 -0.00422 -0.00423 -1.79142 D118 2.64326 -0.00002 0.00000 -0.00368 -0.00368 2.63958 D119 0.01146 -0.00006 0.00000 -0.00869 -0.00869 0.00277 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017889 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy=-6.287122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388265 1.355994 0.134820 2 6 0 1.385098 -1.354973 0.138540 3 6 0 2.320442 -0.700075 -0.661720 4 6 0 2.321839 0.696749 -0.664009 5 1 0 1.230260 2.441789 0.029860 6 1 0 1.225231 -2.440848 0.037018 7 1 0 2.926831 -1.258145 -1.389539 8 1 0 2.929056 1.251239 -1.393898 9 6 0 0.985982 0.763870 1.441301 10 1 0 -0.023039 1.151592 1.749273 11 1 0 1.715980 1.132496 2.215503 12 6 0 0.982579 -0.758245 1.442845 13 1 0 1.709306 -1.128612 2.219331 14 1 0 -0.028807 -1.140523 1.750079 15 8 0 -2.062893 -0.004312 0.281554 16 6 0 -1.410073 -1.142488 -0.233453 17 6 0 -1.411675 1.136985 -0.228699 18 6 0 -0.278145 -0.705066 -1.094969 19 8 0 -1.869587 -2.222535 0.101169 20 6 0 -0.279582 0.704911 -1.092786 21 8 0 -1.872338 2.214895 0.111272 22 1 0 0.080529 -1.345683 -1.904099 23 1 0 0.075652 1.348395 -1.901174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710971 0.000000 3 C 2.393919 1.394337 0.000000 4 C 1.394379 2.393978 1.396827 0.000000 5 H 1.102240 3.801471 3.396776 2.172133 0.000000 6 H 3.801599 1.102265 2.172098 3.396837 4.882644 7 H 3.394786 2.172864 1.099486 2.171179 4.310748 8 H 2.173013 3.394777 2.171202 1.099504 2.516029 9 C 1.489743 2.519121 2.889051 2.494263 2.206184 10 H 2.154070 3.295479 3.838419 3.395477 2.488322 11 H 2.118157 3.257415 3.464405 2.974648 2.593686 12 C 2.519031 1.489737 2.494485 2.889543 3.506863 13 H 3.259068 2.118027 2.976170 3.467101 4.215570 14 H 3.293897 2.154571 3.395547 3.837829 4.168616 15 O 3.712473 3.705858 4.537343 4.539984 4.109941 16 C 3.769447 2.827810 3.780990 4.182743 4.459566 17 C 2.831921 3.763863 4.182224 3.784499 2.957902 18 C 2.921861 2.170323 2.634461 2.985085 3.666500 19 O 4.839484 3.368537 4.522856 5.164859 5.600897 20 C 2.170861 2.920693 2.986625 2.636533 2.560605 21 O 3.371913 4.832762 5.164685 4.527356 3.111949 22 H 3.628556 2.423708 2.641500 3.276099 4.405340 23 H 2.422454 3.630879 3.282005 2.645860 2.501504 6 7 8 9 10 6 H 0.000000 7 H 2.515808 0.000000 8 H 4.310689 2.509388 0.000000 9 C 3.507059 3.983602 3.471515 0.000000 10 H 4.170806 4.935656 4.313272 1.123965 0.000000 11 H 4.213717 4.491953 3.809649 1.126131 1.800533 12 C 2.205988 3.471658 3.984207 1.522120 2.180056 13 H 2.592061 3.810916 4.495209 2.170257 2.901948 14 H 2.489585 4.313563 4.934984 2.179875 2.292123 15 O 4.099788 5.409435 5.413234 3.351232 2.766102 16 C 2.950207 4.489838 5.089656 3.489997 3.334348 17 C 4.452502 5.089875 4.495852 2.945653 2.416795 18 C 2.560171 3.265660 3.768637 3.191936 3.406167 19 O 3.103172 5.114478 6.109771 4.343828 4.184582 20 C 3.665613 3.771304 3.268715 2.833148 2.888363 21 O 5.592530 6.111175 5.123237 3.470511 2.689530 22 H 2.505526 2.893764 3.888240 4.057309 4.426538 23 H 4.408682 3.896798 2.899772 3.513191 3.657081 11 12 13 14 15 11 H 0.000000 12 C 2.170202 0.000000 13 H 2.261121 1.126159 0.000000 14 H 2.903018 1.124024 1.800381 0.000000 15 O 4.394584 3.345431 4.387313 2.754097 0.000000 16 C 4.576586 2.946591 3.968232 2.417086 1.409557 17 C 3.969429 3.481151 4.567965 3.318876 1.409611 18 C 4.279298 2.834211 3.887665 2.888961 2.360338 19 O 5.346300 3.475499 4.300204 2.697801 2.233924 20 C 3.887142 3.187994 4.276401 3.398588 2.360510 21 O 4.298302 4.331651 5.333960 4.164509 2.233873 22 H 5.078108 3.515794 4.438773 3.661566 3.342247 23 H 4.436701 4.054986 5.077692 4.420100 3.341781 16 17 18 19 20 16 C 0.000000 17 C 2.279479 0.000000 18 C 1.488223 2.329907 0.000000 19 O 1.220503 3.406593 2.503227 0.000000 20 C 2.330096 1.488277 1.409980 3.538868 0.000000 21 O 3.406544 1.220524 3.538734 4.437442 2.503333 22 H 2.248163 3.346234 1.092579 2.931368 2.234468 23 H 3.345620 2.248113 2.234243 4.532646 1.092591 21 22 23 21 O 0.000000 22 H 4.533555 0.000000 23 H 2.931797 2.694084 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 1.376503 1.353669 0.128482 2 6 0 1.365975 -1.357259 0.139737 3 6 0 2.304415 -0.707128 -0.660785 4 6 0 2.309606 0.689675 -0.666957 5 1 0 1.221619 2.439591 0.020240 6 1 0 1.203330 -2.442975 0.040969 7 1 0 2.910492 -1.268864 -1.386039 8 1 0 2.919533 1.240482 -1.397374 9 6 0 0.970453 0.766278 1.435934 10 1 0 -0.038020 1.157589 1.741149 11 1 0 1.700166 1.135080 2.210321 12 6 0 0.962917 -0.755812 1.441706 13 1 0 1.687351 -1.125981 2.220426 14 1 0 -0.050008 -1.134492 1.748320 15 8 0 -2.078571 0.003129 0.273260 16 6 0 -1.427990 -1.138241 -0.237494 17 6 0 -1.423415 1.141233 -0.239081 18 6 0 -0.293455 -0.706288 -1.098339 19 8 0 -1.890986 -2.216103 0.099367 20 6 0 -0.291070 0.703689 -1.100080 21 8 0 -1.881714 2.221329 0.097124 22 1 0 0.064819 -1.350126 -1.905086 23 1 0 0.067247 1.343953 -1.909663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202289 0.8804330 0.6751434 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5321289488 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504190523690E-01 A.U. after 19 cycles Convg = 0.4426D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087912 -0.000032035 -0.000005294 2 6 0.000063911 -0.000056724 0.000017023 3 6 -0.000020331 0.000038557 -0.000009503 4 6 -0.000093297 0.000014672 0.000017210 5 1 -0.000010123 -0.000006773 0.000013370 6 1 -0.000013759 -0.000000758 -0.000000778 7 1 0.000011658 0.000000770 0.000001444 8 1 -0.000003921 -0.000008738 0.000018633 9 6 -0.000016844 -0.000017528 -0.000052339 10 1 -0.000026978 -0.000017136 0.000046426 11 1 0.000004303 0.000015337 0.000010126 12 6 -0.000008295 0.000038894 0.000020430 13 1 0.000006119 0.000003747 0.000005835 14 1 -0.000003143 -0.000003258 -0.000026883 15 8 0.000025971 0.000018359 0.000029616 16 6 0.000048548 -0.000007546 -0.000011258 17 6 0.000054965 0.000051866 -0.000000969 18 6 -0.000042959 -0.000063897 0.000017710 19 8 -0.000020134 -0.000059886 0.000021681 20 6 -0.000041156 0.000044433 -0.000097858 21 8 -0.000016537 0.000024518 -0.000011654 22 1 -0.000009082 0.000015309 -0.000014819 23 1 0.000023172 0.000007816 0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097858 RMS 0.000032912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078744 RMS 0.000012654 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08025 0.00161 0.00550 0.00839 0.00956 Eigenvalues --- 0.01229 0.01386 0.01720 0.01911 0.01987 Eigenvalues --- 0.02190 0.02288 0.02456 0.02597 0.02839 Eigenvalues --- 0.03041 0.03126 0.03442 0.03759 0.04439 Eigenvalues --- 0.04591 0.05003 0.05848 0.05929 0.06640 Eigenvalues --- 0.06708 0.07915 0.08582 0.08771 0.10867 Eigenvalues --- 0.11065 0.11816 0.12583 0.14121 0.15614 Eigenvalues --- 0.15691 0.16498 0.17574 0.18117 0.18264 Eigenvalues --- 0.24054 0.25401 0.26241 0.26383 0.27659 Eigenvalues --- 0.28542 0.29062 0.29323 0.29448 0.29885 Eigenvalues --- 0.31182 0.31392 0.32001 0.33945 0.34052 Eigenvalues --- 0.35628 0.42289 0.45033 0.47721 0.49632 Eigenvalues --- 0.61484 0.94892 0.97082 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R14 R10 1 0.38873 0.38503 0.20060 0.19480 0.17159 D118 D115 R5 D95 D99 1 0.15899 -0.15823 0.15336 0.14358 0.14071 RFO step: Lambda0=2.311744624D-08 Lambda=-4.83388886D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058981 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00008 0.00000 -0.00010 -0.00010 2.63489 R2 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R3 2.81521 0.00000 0.00000 0.00003 0.00003 2.81524 R4 4.10233 0.00000 0.00000 -0.00008 -0.00008 4.10225 R5 4.57777 0.00001 0.00000 0.00047 0.00047 4.57824 R6 2.63491 0.00000 0.00000 0.00011 0.00011 2.63503 R7 2.08298 0.00000 0.00000 0.00002 0.00002 2.08300 R8 2.81520 0.00001 0.00000 0.00010 0.00010 2.81530 R9 4.10132 0.00001 0.00000 -0.00042 -0.00042 4.10089 R10 4.58014 0.00001 0.00000 0.00062 0.00062 4.58076 R11 2.63962 -0.00001 0.00000 -0.00010 -0.00010 2.63952 R12 2.07773 0.00001 0.00000 0.00001 0.00001 2.07774 R13 2.07776 -0.00002 0.00000 -0.00005 -0.00005 2.07771 R14 4.83884 0.00000 0.00000 0.00072 0.00072 4.83956 R15 4.83802 0.00000 0.00000 -0.00024 -0.00024 4.83779 R16 2.12399 0.00002 0.00000 0.00007 0.00007 2.12406 R17 2.12808 0.00001 0.00000 0.00005 0.00005 2.12813 R18 2.87639 -0.00001 0.00000 -0.00013 -0.00013 2.87625 R19 4.56708 0.00000 0.00000 -0.00247 -0.00247 4.56461 R20 2.12813 0.00001 0.00000 0.00006 0.00006 2.12819 R21 2.12410 -0.00001 0.00000 -0.00001 -0.00001 2.12409 R22 4.56763 -0.00001 0.00000 0.00045 0.00045 4.56808 R23 2.66368 0.00004 0.00000 0.00006 0.00006 2.66373 R24 2.66378 0.00003 0.00000 0.00003 0.00003 2.66381 R25 2.81233 -0.00001 0.00000 -0.00008 -0.00008 2.81226 R26 2.30642 0.00007 0.00000 0.00006 0.00006 2.30647 R27 2.81244 -0.00001 0.00000 -0.00014 -0.00014 2.81229 R28 2.30646 0.00002 0.00000 0.00001 0.00001 2.30647 R29 2.66448 0.00006 0.00000 0.00021 0.00021 2.66469 R30 2.06467 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R31 2.06470 0.00000 0.00000 -0.00004 -0.00004 2.06466 A1 2.10268 0.00000 0.00000 0.00004 0.00004 2.10272 A2 2.08897 0.00000 0.00000 0.00012 0.00012 2.08909 A3 1.61944 -0.00001 0.00000 -0.00024 -0.00024 1.61920 A4 1.45031 -0.00001 0.00000 -0.00044 -0.00044 1.44987 A5 2.02232 0.00000 0.00000 -0.00025 -0.00025 2.02207 A6 1.41556 0.00000 0.00000 0.00068 0.00068 1.41624 A7 1.74087 0.00001 0.00000 0.00003 0.00003 1.74090 A8 2.20125 0.00000 0.00000 0.00002 0.00002 2.20127 A9 2.10265 0.00002 0.00000 0.00009 0.00009 2.10274 A10 2.08934 -0.00002 0.00000 -0.00020 -0.00020 2.08914 A11 1.61805 -0.00001 0.00000 -0.00007 -0.00007 1.61798 A12 1.44604 0.00000 0.00000 0.00019 0.00019 1.44623 A13 2.02201 0.00000 0.00000 -0.00001 -0.00001 2.02199 A14 1.41829 0.00000 0.00000 -0.00005 -0.00005 1.41824 A15 1.74223 0.00000 0.00000 0.00031 0.00031 1.74254 A16 2.20297 0.00000 0.00000 0.00021 0.00021 2.20318 A17 2.06155 0.00000 0.00000 -0.00004 -0.00004 2.06151 A18 2.10772 0.00001 0.00000 0.00002 0.00002 2.10774 A19 2.10126 0.00000 0.00000 0.00007 0.00007 2.10134 A20 2.06142 0.00003 0.00000 0.00008 0.00008 2.06151 A21 2.10788 -0.00001 0.00000 -0.00007 -0.00007 2.10781 A22 2.10128 -0.00001 0.00000 0.00003 0.00003 2.10131 A23 1.92368 0.00001 0.00000 0.00011 0.00011 1.92379 A24 1.87315 0.00000 0.00000 -0.00003 -0.00003 1.87312 A25 1.98118 0.00000 0.00000 0.00000 0.00000 1.98117 A26 1.85527 -0.00001 0.00000 -0.00011 -0.00011 1.85515 A27 1.92056 0.00001 0.00000 0.00002 0.00002 1.92058 A28 1.90508 0.00000 0.00000 0.00001 0.00001 1.90508 A29 1.86448 -0.00002 0.00000 0.00026 0.00026 1.86474 A30 1.98129 0.00001 0.00000 0.00004 0.00004 1.98133 A31 1.87295 0.00000 0.00000 -0.00003 -0.00003 1.87292 A32 1.92432 -0.00001 0.00000 0.00012 0.00012 1.92443 A33 1.90512 -0.00001 0.00000 -0.00005 -0.00005 1.90507 A34 1.92025 0.00000 0.00000 0.00003 0.00003 1.92028 A35 1.85494 0.00000 0.00000 -0.00012 -0.00012 1.85482 A36 1.86519 0.00001 0.00000 -0.00105 -0.00105 1.86415 A37 1.88342 0.00003 0.00000 0.00011 0.00011 1.88353 A38 1.53496 -0.00001 0.00000 0.00018 0.00018 1.53514 A39 1.61098 0.00001 0.00000 0.00074 0.00074 1.61172 A40 1.56168 0.00000 0.00000 -0.00084 -0.00084 1.56084 A41 1.90332 -0.00002 0.00000 -0.00009 -0.00009 1.90323 A42 2.02640 0.00002 0.00000 0.00004 0.00004 2.02644 A43 2.35346 0.00001 0.00000 0.00005 0.00005 2.35351 A44 1.54488 -0.00002 0.00000 -0.00162 -0.00162 1.54325 A45 1.61067 0.00002 0.00000 0.00073 0.00073 1.61140 A46 1.55435 0.00000 0.00000 0.00048 0.00048 1.55483 A47 1.90342 -0.00002 0.00000 -0.00007 -0.00007 1.90336 A48 2.02623 0.00001 0.00000 0.00002 0.00002 2.02626 A49 2.35353 0.00001 0.00000 0.00004 0.00004 2.35357 A50 1.73742 -0.00001 0.00000 -0.00048 -0.00048 1.73695 A51 1.87481 -0.00001 0.00000 0.00010 0.00010 1.87491 A52 1.56219 -0.00001 0.00000 -0.00021 -0.00021 1.56198 A53 2.31571 -0.00001 0.00000 0.00013 0.00013 2.31584 A54 1.30481 0.00001 0.00000 0.00033 0.00033 1.30514 A55 1.86738 0.00001 0.00000 0.00001 0.00001 1.86738 A56 2.10140 0.00001 0.00000 0.00009 0.00009 2.10149 A57 2.19915 -0.00001 0.00000 -0.00022 -0.00022 2.19893 A58 1.74063 -0.00001 0.00000 -0.00083 -0.00083 1.73981 A59 1.87550 -0.00001 0.00000 -0.00011 -0.00011 1.87539 A60 1.56785 -0.00002 0.00000 -0.00085 -0.00085 1.56699 A61 2.31636 -0.00001 0.00000 -0.00021 -0.00021 2.31614 A62 1.30071 0.00000 0.00000 0.00056 0.00056 1.30127 A63 1.86711 0.00001 0.00000 0.00003 0.00003 1.86713 A64 2.10123 0.00000 0.00000 0.00030 0.00030 2.10153 A65 2.19873 0.00000 0.00000 -0.00004 -0.00004 2.19869 D1 -2.94898 0.00000 0.00000 -0.00037 -0.00037 -2.94935 D2 0.02332 0.00001 0.00000 -0.00004 -0.00004 0.02327 D3 0.59969 -0.00001 0.00000 -0.00006 -0.00006 0.59962 D4 -2.71120 0.00000 0.00000 0.00026 0.00026 -2.71094 D5 -1.19581 -0.00001 0.00000 0.00002 0.00002 -1.19579 D6 1.77649 0.00000 0.00000 0.00034 0.00034 1.77683 D7 -1.63288 -0.00001 0.00000 0.00015 0.00015 -1.63273 D8 1.33941 0.00000 0.00000 0.00048 0.00048 1.33989 D9 -2.73878 0.00000 0.00000 0.00080 0.00080 -2.73798 D10 1.53115 0.00001 0.00000 0.00089 0.00089 1.53204 D11 -0.57542 0.00001 0.00000 0.00090 0.00090 -0.57452 D12 0.79178 0.00000 0.00000 0.00103 0.00103 0.79281 D13 -1.22147 0.00000 0.00000 0.00112 0.00112 -1.22035 D14 2.95514 0.00001 0.00000 0.00113 0.00113 2.95627 D15 -1.01265 0.00000 0.00000 0.00057 0.00057 -1.01209 D16 -3.02591 0.00000 0.00000 0.00066 0.00066 -3.02525 D17 1.15070 0.00001 0.00000 0.00067 0.00067 1.15137 D18 -0.92066 0.00000 0.00000 0.00028 0.00028 -0.92038 D19 -2.93392 0.00000 0.00000 0.00037 0.00037 -2.93355 D20 1.24269 0.00001 0.00000 0.00039 0.00039 1.24308 D21 2.97582 0.00000 0.00000 0.00029 0.00029 2.97610 D22 1.03193 0.00000 0.00000 0.00062 0.00062 1.03255 D23 0.86809 0.00000 0.00000 0.00021 0.00021 0.86830 D24 -1.07580 0.00000 0.00000 0.00055 0.00055 -1.07525 D25 2.94914 0.00000 0.00000 0.00027 0.00027 2.94942 D26 -0.02288 -0.00001 0.00000 -0.00006 -0.00006 -0.02294 D27 -0.59955 0.00001 0.00000 -0.00007 -0.00007 -0.59961 D28 2.71162 0.00001 0.00000 -0.00040 -0.00040 2.71121 D29 1.19678 0.00001 0.00000 0.00021 0.00021 1.19699 D30 -1.77525 0.00000 0.00000 -0.00012 -0.00012 -1.77537 D31 1.63250 0.00000 0.00000 0.00024 0.00024 1.63274 D32 -1.33952 0.00000 0.00000 -0.00009 -0.00009 -1.33961 D33 0.57217 -0.00001 0.00000 0.00090 0.00090 0.57307 D34 -1.53440 -0.00001 0.00000 0.00097 0.00097 -1.53343 D35 2.73569 -0.00001 0.00000 0.00106 0.00106 2.73676 D36 -2.95836 0.00000 0.00000 0.00060 0.00060 -2.95776 D37 1.21826 0.00001 0.00000 0.00066 0.00066 1.21892 D38 -0.79483 0.00000 0.00000 0.00076 0.00076 -0.79408 D39 -1.15323 0.00000 0.00000 0.00085 0.00085 -1.15238 D40 3.02339 0.00000 0.00000 0.00092 0.00092 3.02430 D41 1.01029 0.00000 0.00000 0.00101 0.00101 1.01130 D42 -1.24138 0.00000 0.00000 0.00065 0.00065 -1.24073 D43 2.93524 0.00001 0.00000 0.00071 0.00071 2.93595 D44 0.92215 0.00001 0.00000 0.00080 0.00080 0.92295 D45 -2.98293 0.00002 0.00000 0.00069 0.00069 -2.98224 D46 -1.04026 0.00002 0.00000 0.00054 0.00054 -1.03972 D47 -0.87494 0.00000 0.00000 0.00052 0.00052 -0.87441 D48 1.06774 0.00000 0.00000 0.00037 0.00037 1.06811 D49 0.00069 0.00000 0.00000 -0.00031 -0.00031 0.00038 D50 -2.97228 -0.00001 0.00000 -0.00062 -0.00062 -2.97290 D51 2.97336 0.00001 0.00000 0.00002 0.00002 2.97338 D52 0.00040 0.00000 0.00000 -0.00029 -0.00029 0.00010 D53 0.74504 -0.00001 0.00000 -0.00092 -0.00092 0.74412 D54 2.76953 -0.00001 0.00000 -0.00096 -0.00096 2.76857 D55 -1.45298 -0.00002 0.00000 -0.00101 -0.00101 -1.45399 D56 0.00223 0.00000 0.00000 -0.00125 -0.00125 0.00099 D57 2.09057 0.00000 0.00000 -0.00130 -0.00130 2.08927 D58 -2.16350 0.00000 0.00000 -0.00145 -0.00145 -2.16495 D59 2.16729 0.00001 0.00000 -0.00109 -0.00109 2.16619 D60 -2.02756 0.00001 0.00000 -0.00114 -0.00114 -2.02870 D61 0.00155 0.00001 0.00000 -0.00130 -0.00130 0.00026 D62 -2.08624 0.00000 0.00000 -0.00122 -0.00122 -2.08746 D63 0.00210 0.00000 0.00000 -0.00127 -0.00127 0.00083 D64 2.03121 0.00000 0.00000 -0.00142 -0.00142 2.02979 D65 1.82662 0.00000 0.00000 0.00105 0.00105 1.82767 D66 -0.07610 0.00002 0.00000 0.00118 0.00118 -0.07492 D67 -2.42963 0.00001 0.00000 0.00110 0.00110 -2.42852 D68 -0.73692 0.00000 0.00000 -0.00080 -0.00080 -0.73771 D69 1.46149 0.00001 0.00000 -0.00065 -0.00065 1.46084 D70 -2.76133 0.00000 0.00000 -0.00076 -0.00076 -2.76208 D71 -1.83785 0.00002 0.00000 0.00117 0.00117 -1.83667 D72 0.06445 0.00000 0.00000 0.00107 0.00107 0.06553 D73 2.41824 0.00001 0.00000 0.00110 0.00110 2.41934 D74 1.61646 0.00000 0.00000 0.00121 0.00121 1.61767 D75 0.01552 0.00000 0.00000 0.00036 0.00036 0.01587 D76 -3.12366 0.00000 0.00000 0.00036 0.00036 -3.12330 D77 -1.61893 -0.00001 0.00000 -0.00070 -0.00070 -1.61964 D78 -0.01490 0.00000 0.00000 -0.00049 -0.00049 -0.01538 D79 3.12448 0.00000 0.00000 -0.00044 -0.00044 3.12404 D80 0.39158 0.00000 0.00000 -0.00060 -0.00060 0.39098 D81 0.79805 0.00000 0.00000 -0.00047 -0.00047 0.79757 D82 -1.55694 0.00001 0.00000 -0.00053 -0.00053 -1.55747 D83 2.05383 0.00001 0.00000 -0.00023 -0.00023 2.05360 D84 1.93833 -0.00001 0.00000 -0.00016 -0.00016 1.93817 D85 2.34479 -0.00001 0.00000 -0.00003 -0.00003 2.34476 D86 -0.01019 0.00000 0.00000 -0.00008 -0.00008 -0.01028 D87 -2.68261 0.00000 0.00000 0.00021 0.00021 -2.68239 D88 -1.20632 0.00000 0.00000 -0.00016 -0.00016 -1.20648 D89 -0.79986 0.00000 0.00000 -0.00003 -0.00003 -0.79989 D90 3.12834 0.00001 0.00000 -0.00008 -0.00008 3.12825 D91 0.45592 0.00000 0.00000 0.00021 0.00021 0.45614 D92 -0.38481 -0.00001 0.00000 -0.00059 -0.00059 -0.38540 D93 -0.79237 -0.00001 0.00000 -0.00044 -0.00044 -0.79281 D94 1.56565 -0.00002 0.00000 -0.00103 -0.00103 1.56462 D95 -2.04686 0.00000 0.00000 -0.00051 -0.00051 -2.04738 D96 -1.94195 0.00001 0.00000 0.00088 0.00088 -1.94107 D97 -2.34950 0.00001 0.00000 0.00102 0.00102 -2.34848 D98 0.00852 0.00000 0.00000 0.00043 0.00043 0.00895 D99 2.67918 0.00002 0.00000 0.00095 0.00095 2.68014 D100 1.20246 0.00001 0.00000 0.00082 0.00082 1.20327 D101 0.79490 0.00001 0.00000 0.00096 0.00096 0.79586 D102 -3.13026 0.00000 0.00000 0.00037 0.00037 -3.12989 D103 -0.45960 0.00001 0.00000 0.00089 0.00089 -0.45870 D104 0.00478 -0.00001 0.00000 -0.00068 -0.00068 0.00410 D105 0.00105 -0.00001 0.00000 -0.00108 -0.00108 -0.00003 D106 -1.85114 0.00001 0.00000 0.00028 0.00028 -1.85086 D107 1.79524 -0.00001 0.00000 -0.00040 -0.00040 1.79484 D108 0.01317 -0.00001 0.00000 -0.00094 -0.00094 0.01223 D109 0.00945 -0.00001 0.00000 -0.00134 -0.00134 0.00811 D110 -1.84274 0.00001 0.00000 0.00002 0.00002 -1.84272 D111 1.80364 -0.00001 0.00000 -0.00065 -0.00065 1.80298 D112 1.85691 -0.00002 0.00000 -0.00117 -0.00117 1.85574 D113 1.85318 -0.00002 0.00000 -0.00157 -0.00157 1.85161 D114 0.00099 0.00000 0.00000 -0.00021 -0.00021 0.00078 D115 -2.63581 -0.00002 0.00000 -0.00089 -0.00089 -2.63670 D116 -1.78769 0.00000 0.00000 -0.00138 -0.00138 -1.78907 D117 -1.79142 -0.00001 0.00000 -0.00177 -0.00177 -1.79319 D118 2.63958 0.00001 0.00000 -0.00041 -0.00041 2.63917 D119 0.00277 0.00000 0.00000 -0.00109 -0.00109 0.00168 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002878 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.301298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387884 1.355867 0.134941 2 6 0 1.384882 -1.355099 0.138236 3 6 0 2.320177 -0.699962 -0.661989 4 6 0 2.321544 0.696810 -0.663850 5 1 0 1.230159 2.441759 0.030498 6 1 0 1.225103 -2.440996 0.036681 7 1 0 2.926705 -1.257867 -1.389827 8 1 0 2.929086 1.251550 -1.393233 9 6 0 0.985157 0.763518 1.441202 10 1 0 -0.024296 1.150616 1.748684 11 1 0 1.714456 1.132667 2.215849 12 6 0 0.982759 -0.758528 1.442795 13 1 0 1.710277 -1.128345 2.218846 14 1 0 -0.028107 -1.141496 1.750861 15 8 0 -2.061821 -0.003621 0.282285 16 6 0 -1.409620 -1.142160 -0.232788 17 6 0 -1.411013 1.137445 -0.229048 18 6 0 -0.278187 -0.705200 -1.095117 19 8 0 -1.869189 -2.222025 0.102455 20 6 0 -0.279405 0.704891 -1.093400 21 8 0 -1.871582 2.215531 0.110509 22 1 0 0.079782 -1.345946 -1.904453 23 1 0 0.076156 1.348003 -1.901915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710970 0.000000 3 C 2.393888 1.394396 0.000000 4 C 1.394326 2.393952 1.396773 0.000000 5 H 1.102246 3.801536 3.396775 2.172116 0.000000 6 H 3.801620 1.102277 2.172216 3.396873 4.882761 7 H 3.394774 2.172935 1.099492 2.171181 4.310780 8 H 2.172902 3.394788 2.171149 1.099475 2.515941 9 C 1.489760 2.519135 2.889198 2.494318 2.206038 10 H 2.154193 3.295138 3.838299 3.395471 2.488548 11 H 2.118170 3.257925 3.465166 2.975095 2.593072 12 C 2.518982 1.489790 2.494440 2.889343 3.506797 13 H 3.258513 2.118074 2.975685 3.466233 4.214857 14 H 3.294396 2.154698 3.395767 3.838105 4.169243 15 O 3.710846 3.704997 4.536347 4.538685 4.108578 16 C 3.768473 2.827056 3.780362 4.182010 4.458949 17 C 2.830905 3.763603 4.181540 3.783543 2.957091 18 C 2.921786 2.170098 2.634221 2.985000 3.666806 19 O 4.838479 3.367761 4.522370 5.164209 5.600179 20 C 2.170817 2.920674 2.986226 2.636193 2.560984 21 O 3.371014 4.832673 5.164077 4.526417 3.111009 22 H 3.629057 2.424036 2.642041 3.276804 4.406144 23 H 2.422700 3.630667 3.281342 2.645492 2.502448 6 7 8 9 10 6 H 0.000000 7 H 2.515982 0.000000 8 H 4.310813 2.509421 0.000000 9 C 3.507016 3.983758 3.471463 0.000000 10 H 4.170327 4.935530 4.313270 1.124004 0.000000 11 H 4.214179 4.492782 3.809846 1.126155 1.800507 12 C 2.206034 3.471601 3.983925 1.522048 2.180037 13 H 2.592352 3.810379 4.494053 2.170179 2.902320 14 H 2.489508 4.313742 4.935279 2.179832 2.292116 15 O 4.099388 5.408742 5.412205 3.348980 2.762987 16 C 2.949806 4.489526 5.089288 3.488382 3.331994 17 C 4.452523 5.089276 4.494976 2.944688 2.415489 18 C 2.560046 3.265521 3.768865 3.191565 3.405249 19 O 3.102727 5.114402 6.109521 4.342004 4.181914 20 C 3.665682 3.770866 3.268509 2.833154 2.888113 21 O 5.592687 6.110570 5.122198 3.469877 2.688890 22 H 2.505772 2.894404 3.889327 4.057456 4.425954 23 H 4.408486 3.895950 2.899529 3.513451 3.657312 11 12 13 14 15 11 H 0.000000 12 C 2.170164 0.000000 13 H 2.261018 1.126189 0.000000 14 H 2.902508 1.124019 1.800323 0.000000 15 O 4.392048 3.344568 4.386798 2.754535 0.000000 16 C 4.574988 2.945884 3.967929 2.417322 1.409587 17 C 3.968136 3.481367 4.568199 3.320548 1.409626 18 C 4.279121 2.834401 3.887852 2.890067 2.360255 19 O 5.344427 3.474470 4.299747 2.697103 2.234001 20 C 3.887107 3.188564 4.276747 3.400311 2.360404 21 O 4.297060 4.332122 5.334446 4.166388 2.233906 22 H 5.078639 3.516319 4.439309 3.662617 3.342173 23 H 4.436933 4.055427 5.077729 4.421679 3.341940 16 17 18 19 20 16 C 0.000000 17 C 2.279608 0.000000 18 C 1.488183 2.329960 0.000000 19 O 1.220532 3.406737 2.503243 0.000000 20 C 2.330158 1.488202 1.410092 3.538971 0.000000 21 O 3.406663 1.220529 3.538801 4.437564 2.503290 22 H 2.248180 3.346145 1.092576 2.931498 2.234447 23 H 3.345807 2.248220 2.234306 4.532876 1.092572 21 22 23 21 O 0.000000 22 H 4.533433 0.000000 23 H 2.931917 2.693953 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 1.375353 1.353964 0.129488 2 6 0 1.366210 -1.356973 0.138929 3 6 0 2.304447 -0.705771 -0.661064 4 6 0 2.308979 0.690986 -0.666091 5 1 0 1.220276 2.439970 0.022291 6 1 0 1.204160 -2.442734 0.039545 7 1 0 2.911042 -1.266698 -1.386519 8 1 0 2.919108 1.242693 -1.395616 9 6 0 0.968897 0.765498 1.436348 10 1 0 -0.040238 1.155573 1.741099 11 1 0 1.697611 1.134759 2.211492 12 6 0 0.963052 -0.756531 1.441391 13 1 0 1.688310 -1.126226 2.219612 14 1 0 -0.049240 -1.136513 1.748470 15 8 0 -2.077684 0.002611 0.273587 16 6 0 -1.427120 -1.138566 -0.237704 17 6 0 -1.423361 1.141039 -0.239139 18 6 0 -0.293125 -0.706125 -1.098945 19 8 0 -1.889744 -2.216625 0.099145 20 6 0 -0.291155 0.703965 -1.100430 21 8 0 -1.882109 2.220932 0.097124 22 1 0 0.064873 -1.349516 -1.906167 23 1 0 0.067339 1.344433 -1.909749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201170 0.8807700 0.6753542 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5538258308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504193391636E-01 A.U. after 12 cycles Convg = 0.4872D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003439 0.000008557 0.000047729 2 6 0.000035061 -0.000026718 0.000005846 3 6 -0.000007014 -0.000001448 0.000010883 4 6 -0.000013051 -0.000012157 -0.000011917 5 1 -0.000020648 -0.000007808 -0.000010045 6 1 -0.000009675 0.000011941 -0.000005050 7 1 0.000002061 0.000004332 0.000002234 8 1 0.000003240 0.000000272 -0.000007793 9 6 -0.000002514 0.000019979 -0.000035806 10 1 -0.000003182 -0.000019786 0.000041639 11 1 -0.000001015 0.000010994 0.000001599 12 6 0.000009070 -0.000018799 0.000023074 13 1 0.000002584 0.000000322 -0.000009145 14 1 -0.000010283 -0.000004089 -0.000042774 15 8 -0.000012418 -0.000002459 0.000036323 16 6 0.000000672 -0.000005447 -0.000005663 17 6 0.000026741 0.000026346 -0.000015030 18 6 -0.000005502 -0.000012842 0.000034354 19 8 0.000001406 0.000004073 0.000010760 20 6 0.000014986 -0.000011021 -0.000057695 21 8 -0.000019551 0.000017910 -0.000007880 22 1 0.000000967 0.000007143 -0.000006999 23 1 0.000004626 0.000010705 0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057695 RMS 0.000017954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022330 RMS 0.000005767 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07949 0.00138 0.00518 0.00665 0.00901 Eigenvalues --- 0.01096 0.01309 0.01656 0.01911 0.01935 Eigenvalues --- 0.02178 0.02281 0.02456 0.02606 0.02840 Eigenvalues --- 0.03041 0.03155 0.03391 0.03756 0.04438 Eigenvalues --- 0.04580 0.04995 0.05827 0.05913 0.06633 Eigenvalues --- 0.06704 0.07891 0.08565 0.08761 0.10866 Eigenvalues --- 0.11056 0.11767 0.12566 0.14115 0.15598 Eigenvalues --- 0.15692 0.16496 0.17573 0.18114 0.18271 Eigenvalues --- 0.24057 0.25443 0.26242 0.26383 0.27659 Eigenvalues --- 0.28550 0.29060 0.29332 0.29447 0.29884 Eigenvalues --- 0.31182 0.31398 0.32029 0.33945 0.34054 Eigenvalues --- 0.35802 0.42288 0.45018 0.47795 0.49892 Eigenvalues --- 0.61739 0.94894 0.97104 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39656 0.37673 0.20000 0.19289 0.16675 R5 D115 D118 D95 D99 1 0.16152 -0.16057 0.15904 0.14453 0.14283 RFO step: Lambda0=2.547075550D-09 Lambda=-2.10236380D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045169 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 0.00001 0.00000 0.00008 0.00008 2.63497 R2 2.08294 0.00000 0.00000 0.00001 0.00001 2.08296 R3 2.81524 -0.00001 0.00000 0.00001 0.00001 2.81524 R4 4.10225 0.00000 0.00000 -0.00033 -0.00033 4.10192 R5 4.57824 0.00001 0.00000 0.00019 0.00019 4.57843 R6 2.63503 -0.00001 0.00000 0.00000 0.00000 2.63503 R7 2.08300 -0.00001 0.00000 -0.00004 -0.00004 2.08296 R8 2.81530 -0.00001 0.00000 -0.00007 -0.00007 2.81523 R9 4.10089 0.00001 0.00000 0.00002 0.00002 4.10091 R10 4.58076 0.00000 0.00000 0.00024 0.00024 4.58101 R11 2.63952 0.00000 0.00000 -0.00004 -0.00004 2.63948 R12 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07772 R13 2.07771 0.00001 0.00000 0.00003 0.00003 2.07774 R14 4.83956 -0.00001 0.00000 -0.00014 -0.00014 4.83942 R15 4.83779 0.00000 0.00000 0.00014 0.00014 4.83792 R16 2.12406 0.00001 0.00000 0.00003 0.00003 2.12409 R17 2.12813 0.00000 0.00000 0.00002 0.00002 2.12814 R18 2.87625 0.00002 0.00000 0.00005 0.00005 2.87631 R19 4.56461 0.00001 0.00000 -0.00133 -0.00133 4.56328 R20 2.12819 0.00000 0.00000 -0.00001 -0.00001 2.12818 R21 2.12409 0.00000 0.00000 0.00002 0.00002 2.12411 R22 4.56808 -0.00002 0.00000 -0.00039 -0.00039 4.56769 R23 2.66373 0.00002 0.00000 0.00006 0.00006 2.66380 R24 2.66381 0.00002 0.00000 0.00005 0.00005 2.66385 R25 2.81226 0.00001 0.00000 0.00000 0.00000 2.81226 R26 2.30647 0.00000 0.00000 -0.00001 -0.00001 2.30646 R27 2.81229 0.00001 0.00000 0.00003 0.00003 2.81233 R28 2.30647 0.00002 0.00000 0.00003 0.00003 2.30649 R29 2.66469 0.00001 0.00000 0.00005 0.00005 2.66473 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.06466 0.00000 0.00000 -0.00001 -0.00001 2.06465 A1 2.10272 0.00000 0.00000 0.00003 0.00003 2.10275 A2 2.08909 0.00000 0.00000 0.00003 0.00003 2.08912 A3 1.61920 -0.00001 0.00000 -0.00014 -0.00014 1.61907 A4 1.44987 0.00000 0.00000 -0.00032 -0.00032 1.44955 A5 2.02207 0.00001 0.00000 -0.00006 -0.00006 2.02201 A6 1.41624 -0.00001 0.00000 0.00027 0.00027 1.41651 A7 1.74090 0.00001 0.00000 0.00006 0.00006 1.74096 A8 2.20127 0.00001 0.00000 0.00008 0.00008 2.20134 A9 2.10274 0.00001 0.00000 0.00013 0.00013 2.10287 A10 2.08914 0.00000 0.00000 -0.00008 -0.00008 2.08906 A11 1.61798 0.00000 0.00000 -0.00002 -0.00002 1.61796 A12 1.44623 0.00000 0.00000 0.00017 0.00017 1.44640 A13 2.02199 0.00000 0.00000 -0.00006 -0.00006 2.02193 A14 1.41824 0.00000 0.00000 -0.00001 -0.00001 1.41823 A15 1.74254 0.00000 0.00000 -0.00004 -0.00004 1.74250 A16 2.20318 0.00000 0.00000 -0.00009 -0.00009 2.20309 A17 2.06151 0.00000 0.00000 0.00003 0.00003 2.06154 A18 2.10774 0.00000 0.00000 0.00000 0.00000 2.10774 A19 2.10134 -0.00001 0.00000 -0.00001 -0.00001 2.10132 A20 2.06151 0.00001 0.00000 0.00003 0.00003 2.06154 A21 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10780 A22 2.10131 -0.00001 0.00000 -0.00001 -0.00001 2.10130 A23 1.92379 0.00001 0.00000 0.00015 0.00015 1.92394 A24 1.87312 0.00000 0.00000 -0.00003 -0.00003 1.87309 A25 1.98117 -0.00001 0.00000 0.00001 0.00001 1.98119 A26 1.85515 -0.00001 0.00000 -0.00013 -0.00013 1.85502 A27 1.92058 0.00000 0.00000 -0.00014 -0.00014 1.92044 A28 1.90508 0.00000 0.00000 0.00013 0.00013 1.90521 A29 1.86474 -0.00001 0.00000 0.00022 0.00022 1.86495 A30 1.98133 0.00001 0.00000 0.00003 0.00003 1.98135 A31 1.87292 -0.00001 0.00000 -0.00008 -0.00008 1.87284 A32 1.92443 0.00000 0.00000 -0.00010 -0.00010 1.92434 A33 1.90507 0.00000 0.00000 0.00009 0.00009 1.90515 A34 1.92028 -0.00001 0.00000 -0.00001 -0.00001 1.92028 A35 1.85482 0.00001 0.00000 0.00008 0.00008 1.85490 A36 1.86415 0.00001 0.00000 -0.00025 -0.00025 1.86389 A37 1.88353 -0.00001 0.00000 -0.00004 -0.00004 1.88349 A38 1.53514 0.00000 0.00000 0.00044 0.00044 1.53558 A39 1.61172 0.00000 0.00000 0.00027 0.00027 1.61199 A40 1.56084 0.00000 0.00000 -0.00064 -0.00064 1.56019 A41 1.90323 0.00000 0.00000 0.00003 0.00003 1.90327 A42 2.02644 -0.00001 0.00000 -0.00009 -0.00009 2.02635 A43 2.35351 0.00000 0.00000 0.00005 0.00005 2.35356 A44 1.54325 -0.00001 0.00000 -0.00134 -0.00134 1.54191 A45 1.61140 0.00000 0.00000 0.00028 0.00028 1.61169 A46 1.55483 0.00000 0.00000 0.00074 0.00074 1.55557 A47 1.90336 0.00000 0.00000 0.00001 0.00001 1.90337 A48 2.02626 0.00000 0.00000 -0.00002 -0.00002 2.02624 A49 2.35357 0.00001 0.00000 0.00001 0.00001 2.35358 A50 1.73695 0.00000 0.00000 -0.00005 -0.00005 1.73689 A51 1.87491 0.00000 0.00000 0.00013 0.00013 1.87504 A52 1.56198 0.00000 0.00000 0.00014 0.00014 1.56212 A53 2.31584 0.00000 0.00000 0.00011 0.00011 2.31594 A54 1.30514 0.00000 0.00000 0.00003 0.00003 1.30517 A55 1.86738 0.00000 0.00000 -0.00002 -0.00002 1.86737 A56 2.10149 0.00001 0.00000 0.00016 0.00016 2.10165 A57 2.19893 -0.00001 0.00000 -0.00024 -0.00024 2.19870 A58 1.73981 -0.00001 0.00000 -0.00046 -0.00046 1.73935 A59 1.87539 0.00000 0.00000 -0.00008 -0.00008 1.87530 A60 1.56699 -0.00001 0.00000 -0.00058 -0.00058 1.56641 A61 2.31614 0.00000 0.00000 -0.00007 -0.00007 2.31607 A62 1.30127 0.00000 0.00000 0.00042 0.00042 1.30169 A63 1.86713 0.00000 0.00000 0.00000 0.00000 1.86714 A64 2.10153 -0.00001 0.00000 0.00008 0.00008 2.10161 A65 2.19869 0.00000 0.00000 0.00003 0.00003 2.19872 D1 -2.94935 0.00001 0.00000 -0.00012 -0.00012 -2.94947 D2 0.02327 0.00001 0.00000 -0.00007 -0.00007 0.02320 D3 0.59962 0.00000 0.00000 -0.00010 -0.00010 0.59952 D4 -2.71094 0.00000 0.00000 -0.00005 -0.00005 -2.71099 D5 -1.19579 0.00000 0.00000 -0.00009 -0.00009 -1.19589 D6 1.77683 0.00000 0.00000 -0.00004 -0.00004 1.77679 D7 -1.63273 0.00000 0.00000 0.00000 0.00000 -1.63273 D8 1.33989 0.00000 0.00000 0.00005 0.00005 1.33994 D9 -2.73798 0.00000 0.00000 0.00063 0.00063 -2.73736 D10 1.53204 0.00001 0.00000 0.00072 0.00072 1.53276 D11 -0.57452 0.00000 0.00000 0.00057 0.00057 -0.57395 D12 0.79281 -0.00001 0.00000 0.00062 0.00062 0.79343 D13 -1.22035 0.00000 0.00000 0.00071 0.00071 -1.21964 D14 2.95627 0.00000 0.00000 0.00056 0.00056 2.95684 D15 -1.01209 0.00000 0.00000 0.00051 0.00051 -1.01158 D16 -3.02525 0.00000 0.00000 0.00060 0.00060 -3.02465 D17 1.15137 0.00000 0.00000 0.00045 0.00045 1.15182 D18 -0.92038 0.00000 0.00000 0.00025 0.00025 -0.92013 D19 -2.93355 0.00000 0.00000 0.00034 0.00034 -2.93321 D20 1.24308 0.00000 0.00000 0.00019 0.00019 1.24327 D21 2.97610 0.00000 0.00000 0.00039 0.00039 2.97649 D22 1.03255 0.00000 0.00000 0.00060 0.00060 1.03315 D23 0.86830 0.00001 0.00000 0.00038 0.00038 0.86868 D24 -1.07525 0.00000 0.00000 0.00059 0.00059 -1.07466 D25 2.94942 -0.00001 0.00000 0.00004 0.00004 2.94946 D26 -0.02294 0.00000 0.00000 -0.00008 -0.00008 -0.02301 D27 -0.59961 0.00000 0.00000 0.00000 0.00000 -0.59961 D28 2.71121 0.00000 0.00000 -0.00011 -0.00011 2.71110 D29 1.19699 0.00000 0.00000 -0.00007 -0.00007 1.19692 D30 -1.77537 0.00000 0.00000 -0.00018 -0.00018 -1.77555 D31 1.63274 0.00000 0.00000 -0.00002 -0.00002 1.63272 D32 -1.33961 0.00000 0.00000 -0.00013 -0.00013 -1.33974 D33 0.57307 0.00000 0.00000 0.00046 0.00046 0.57353 D34 -1.53343 0.00000 0.00000 0.00039 0.00039 -1.53304 D35 2.73676 -0.00001 0.00000 0.00040 0.00040 2.73715 D36 -2.95776 0.00001 0.00000 0.00047 0.00047 -2.95729 D37 1.21892 0.00000 0.00000 0.00041 0.00041 1.21933 D38 -0.79408 0.00000 0.00000 0.00041 0.00041 -0.79367 D39 -1.15238 0.00000 0.00000 0.00053 0.00053 -1.15185 D40 3.02430 0.00000 0.00000 0.00046 0.00046 3.02476 D41 1.01130 0.00000 0.00000 0.00046 0.00046 1.01177 D42 -1.24073 0.00001 0.00000 0.00035 0.00035 -1.24038 D43 2.93595 0.00000 0.00000 0.00028 0.00028 2.93623 D44 0.92295 0.00000 0.00000 0.00029 0.00029 0.92324 D45 -2.98224 0.00000 0.00000 0.00060 0.00060 -2.98164 D46 -1.03972 0.00000 0.00000 0.00061 0.00061 -1.03912 D47 -0.87441 0.00000 0.00000 0.00052 0.00052 -0.87390 D48 1.06811 0.00000 0.00000 0.00052 0.00052 1.06862 D49 0.00038 0.00000 0.00000 -0.00018 -0.00018 0.00020 D50 -2.97290 0.00000 0.00000 -0.00023 -0.00023 -2.97312 D51 2.97338 0.00000 0.00000 -0.00006 -0.00006 2.97332 D52 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D53 0.74412 -0.00001 0.00000 -0.00093 -0.00093 0.74319 D54 2.76857 -0.00001 0.00000 -0.00096 -0.00096 2.76762 D55 -1.45399 0.00000 0.00000 -0.00095 -0.00095 -1.45494 D56 0.00099 0.00000 0.00000 -0.00069 -0.00069 0.00030 D57 2.08927 0.00000 0.00000 -0.00071 -0.00071 2.08856 D58 -2.16495 0.00001 0.00000 -0.00057 -0.00057 -2.16553 D59 2.16619 0.00001 0.00000 -0.00059 -0.00059 2.16561 D60 -2.02870 0.00000 0.00000 -0.00062 -0.00062 -2.02932 D61 0.00026 0.00001 0.00000 -0.00048 -0.00048 -0.00022 D62 -2.08746 0.00000 0.00000 -0.00075 -0.00075 -2.08821 D63 0.00083 0.00000 0.00000 -0.00078 -0.00078 0.00005 D64 2.02979 0.00001 0.00000 -0.00064 -0.00064 2.02915 D65 1.82767 0.00001 0.00000 0.00115 0.00115 1.82882 D66 -0.07492 0.00001 0.00000 0.00119 0.00119 -0.07373 D67 -2.42852 0.00001 0.00000 0.00114 0.00114 -2.42738 D68 -0.73771 0.00000 0.00000 -0.00079 -0.00079 -0.73850 D69 1.46084 0.00000 0.00000 -0.00083 -0.00083 1.46001 D70 -2.76208 0.00000 0.00000 -0.00068 -0.00068 -2.76277 D71 -1.83667 0.00000 0.00000 0.00098 0.00098 -1.83570 D72 0.06553 0.00000 0.00000 0.00102 0.00102 0.06654 D73 2.41934 0.00001 0.00000 0.00105 0.00105 2.42039 D74 1.61767 0.00000 0.00000 0.00082 0.00082 1.61849 D75 0.01587 0.00000 0.00000 0.00039 0.00039 0.01626 D76 -3.12330 0.00000 0.00000 0.00032 0.00032 -3.12298 D77 -1.61964 0.00000 0.00000 -0.00034 -0.00033 -1.61997 D78 -0.01538 0.00000 0.00000 -0.00050 -0.00050 -0.01588 D79 3.12404 -0.00001 0.00000 -0.00051 -0.00051 3.12353 D80 0.39098 0.00000 0.00000 -0.00057 -0.00057 0.39042 D81 0.79757 0.00000 0.00000 -0.00051 -0.00051 0.79706 D82 -1.55747 -0.00001 0.00000 -0.00068 -0.00068 -1.55815 D83 2.05360 0.00000 0.00000 -0.00042 -0.00042 2.05318 D84 1.93817 0.00000 0.00000 -0.00001 -0.00001 1.93816 D85 2.34476 0.00000 0.00000 0.00005 0.00005 2.34481 D86 -0.01028 0.00000 0.00000 -0.00012 -0.00012 -0.01040 D87 -2.68239 0.00000 0.00000 0.00014 0.00014 -2.68226 D88 -1.20648 0.00001 0.00000 0.00007 0.00007 -1.20641 D89 -0.79989 0.00000 0.00000 0.00013 0.00013 -0.79977 D90 3.12825 0.00000 0.00000 -0.00004 -0.00004 3.12821 D91 0.45614 0.00000 0.00000 0.00022 0.00022 0.45635 D92 -0.38540 0.00000 0.00000 -0.00063 -0.00063 -0.38603 D93 -0.79281 -0.00001 0.00000 -0.00057 -0.00057 -0.79338 D94 1.56462 -0.00001 0.00000 -0.00090 -0.00090 1.56372 D95 -2.04738 0.00000 0.00000 -0.00069 -0.00069 -2.04806 D96 -1.94107 0.00000 0.00000 0.00069 0.00069 -1.94038 D97 -2.34848 0.00000 0.00000 0.00075 0.00075 -2.34773 D98 0.00895 0.00000 0.00000 0.00042 0.00042 0.00937 D99 2.68014 0.00001 0.00000 0.00063 0.00063 2.68077 D100 1.20327 0.00001 0.00000 0.00070 0.00070 1.20398 D101 0.79586 0.00000 0.00000 0.00076 0.00076 0.79663 D102 -3.12989 0.00000 0.00000 0.00043 0.00043 -3.12946 D103 -0.45870 0.00001 0.00000 0.00065 0.00065 -0.45806 D104 0.00410 -0.00001 0.00000 -0.00071 -0.00071 0.00339 D105 -0.00003 -0.00001 0.00000 -0.00106 -0.00106 -0.00109 D106 -1.85086 0.00000 0.00000 -0.00016 -0.00016 -1.85102 D107 1.79484 0.00000 0.00000 -0.00041 -0.00041 1.79444 D108 0.01223 -0.00001 0.00000 -0.00098 -0.00098 0.01126 D109 0.00811 -0.00001 0.00000 -0.00133 -0.00133 0.00678 D110 -1.84272 0.00000 0.00000 -0.00043 -0.00043 -1.84315 D111 1.80298 0.00000 0.00000 -0.00068 -0.00068 1.80231 D112 1.85574 -0.00001 0.00000 -0.00072 -0.00072 1.85502 D113 1.85161 0.00000 0.00000 -0.00108 -0.00108 1.85054 D114 0.00078 0.00000 0.00000 -0.00017 -0.00017 0.00061 D115 -2.63670 0.00000 0.00000 -0.00042 -0.00042 -2.63712 D116 -1.78907 0.00000 0.00000 -0.00086 -0.00086 -1.78992 D117 -1.79319 0.00000 0.00000 -0.00121 -0.00121 -1.79440 D118 2.63917 0.00000 0.00000 -0.00031 -0.00031 2.63886 D119 0.00168 0.00000 0.00000 -0.00056 -0.00056 0.00112 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.038530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387560 1.355765 0.135048 2 6 0 1.385038 -1.355271 0.138073 3 6 0 2.320180 -0.699872 -0.662115 4 6 0 2.321387 0.696878 -0.663762 5 1 0 1.229799 2.441681 0.030836 6 1 0 1.225323 -2.441151 0.036477 7 1 0 2.926798 -1.257581 -1.390016 8 1 0 2.928984 1.251799 -1.392986 9 6 0 0.984633 0.763175 1.441141 10 1 0 -0.025174 1.149611 1.748358 11 1 0 1.713367 1.132826 2.216092 12 6 0 0.983016 -0.758901 1.442716 13 1 0 1.710951 -1.128444 2.218496 14 1 0 -0.027609 -1.142388 1.750971 15 8 0 -2.061276 -0.002907 0.282857 16 6 0 -1.409468 -1.141725 -0.232189 17 6 0 -1.410664 1.137892 -0.229386 18 6 0 -0.278208 -0.705243 -1.094992 19 8 0 -1.869186 -2.221365 0.103554 20 6 0 -0.279208 0.704873 -1.093734 21 8 0 -1.871264 2.216167 0.109580 22 1 0 0.079379 -1.346099 -1.904412 23 1 0 0.076550 1.347689 -1.902389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711038 0.000000 3 C 2.393928 1.394396 0.000000 4 C 1.394368 2.393951 1.396751 0.000000 5 H 1.102254 3.801637 3.396832 2.172181 0.000000 6 H 3.801658 1.102255 2.172278 3.396897 4.882837 7 H 3.394798 2.172930 1.099484 2.171146 4.310820 8 H 2.172944 3.394808 2.171137 1.099490 2.516012 9 C 1.489762 2.519151 2.889269 2.494379 2.206004 10 H 2.154318 3.294867 3.838183 3.395532 2.488832 11 H 2.118159 3.258311 3.465701 2.975450 2.592737 12 C 2.519020 1.489755 2.494354 2.889252 3.506855 13 H 3.258317 2.117978 2.975358 3.465811 4.214636 14 H 3.294643 2.154606 3.395720 3.838179 4.169591 15 O 3.709758 3.704987 4.536065 4.538008 4.107396 16 C 3.767716 2.827005 3.780257 4.181626 4.458218 17 C 2.830254 3.763885 4.181367 3.783038 2.956285 18 C 2.921564 2.170109 2.634205 2.984928 3.666702 19 O 4.837690 3.367683 4.522387 5.163896 5.599374 20 C 2.170641 2.920831 2.986038 2.635912 2.560910 21 O 3.370590 4.833165 5.164010 4.525994 3.110249 22 H 3.629160 2.424164 2.642366 3.277127 4.406351 23 H 2.422801 3.630650 3.280954 2.645193 2.502830 6 7 8 9 10 6 H 0.000000 7 H 2.516096 0.000000 8 H 4.310882 2.509383 0.000000 9 C 3.506952 3.983831 3.471531 0.000000 10 H 4.169874 4.935393 4.313413 1.124022 0.000000 11 H 4.214525 4.493382 3.810161 1.126163 1.800439 12 C 2.205943 3.471504 3.983831 1.522078 2.179973 13 H 2.592343 3.810029 4.493547 2.170263 2.902533 14 H 2.489199 4.313651 4.935386 2.179862 2.292002 15 O 4.099691 5.408659 5.411601 3.347546 2.760744 16 C 2.950053 4.489676 5.089063 3.487176 3.330024 17 C 4.452938 5.089099 4.494383 2.944235 2.414786 18 C 2.560118 3.265606 3.768938 3.191080 3.404284 19 O 3.103030 5.114792 6.109414 4.340611 4.179622 20 C 3.665850 3.770607 3.268206 2.833070 2.887874 21 O 5.593282 6.110411 5.121532 3.469927 2.689086 22 H 2.505868 2.894863 3.889843 4.057246 4.425181 23 H 4.408423 3.895365 2.899148 3.513612 3.657532 11 12 13 14 15 11 H 0.000000 12 C 2.170289 0.000000 13 H 2.261273 1.126183 0.000000 14 H 2.902402 1.124031 1.800379 0.000000 15 O 4.390355 3.344325 4.386710 2.754918 0.000000 16 C 4.573813 2.945478 3.967751 2.417118 1.409621 17 C 3.967361 3.481874 4.568685 3.321796 1.409650 18 C 4.278802 2.834347 3.887809 2.890224 2.360312 19 O 5.343042 3.473789 4.299400 2.696216 2.233965 20 C 3.886959 3.188953 4.276991 3.401179 2.360450 21 O 4.296580 4.333036 5.335374 4.168108 2.233925 22 H 5.078734 3.516336 4.439343 3.662617 3.342262 23 H 4.437029 4.055753 5.077814 4.422485 3.342112 16 17 18 19 20 16 C 0.000000 17 C 2.279619 0.000000 18 C 1.488184 2.329995 0.000000 19 O 1.220527 3.406714 2.503268 0.000000 20 C 2.330165 1.488219 1.410117 3.538983 0.000000 21 O 3.406685 1.220544 3.538850 4.437536 2.503322 22 H 2.248280 3.346066 1.092578 2.931710 2.234339 23 H 3.345893 2.248280 2.234340 4.532973 1.092566 21 22 23 21 O 0.000000 22 H 4.533312 0.000000 23 H 2.931937 2.693791 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 1.374176 1.354421 0.130470 2 6 0 1.367049 -1.356597 0.138118 3 6 0 2.304858 -0.704152 -0.661363 4 6 0 2.308438 0.692588 -0.665392 5 1 0 1.218460 2.440423 0.024096 6 1 0 1.205691 -2.442378 0.038065 7 1 0 2.911945 -1.264132 -1.387127 8 1 0 2.918393 1.245232 -1.394376 9 6 0 0.967702 0.764749 1.436785 10 1 0 -0.042044 1.153419 1.741371 11 1 0 1.695552 1.134491 2.212523 12 6 0 0.963500 -0.757317 1.440954 13 1 0 1.689295 -1.126765 2.218782 14 1 0 -0.048372 -1.138565 1.747892 15 8 0 -2.077241 0.001844 0.273872 16 6 0 -1.426364 -1.138955 -0.237957 17 6 0 -1.423698 1.140663 -0.239047 18 6 0 -0.292688 -0.705865 -1.099296 19 8 0 -1.888566 -2.217239 0.098732 20 6 0 -0.291298 0.704251 -1.100448 21 8 0 -1.883128 2.220294 0.097178 22 1 0 0.065388 -1.348709 -1.906922 23 1 0 0.067124 1.345080 -1.909503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200958 0.8809063 0.6754383 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5636492556 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504194823996E-01 A.U. after 11 cycles Convg = 0.8202D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001647 -0.000011486 0.000025681 2 6 0.000011969 -0.000005581 -0.000020904 3 6 0.000011158 0.000000121 0.000002307 4 6 -0.000010502 0.000009641 0.000002583 5 1 -0.000017165 -0.000012148 -0.000015507 6 1 -0.000004984 -0.000000756 -0.000017661 7 1 0.000004396 0.000000212 -0.000002907 8 1 -0.000004397 -0.000002677 -0.000000370 9 6 0.000004148 0.000000885 -0.000013769 10 1 0.000007240 -0.000011906 0.000031698 11 1 0.000002045 -0.000005930 -0.000002077 12 6 -0.000001291 0.000004873 0.000042067 13 1 -0.000000165 0.000008375 0.000001388 14 1 -0.000002463 0.000002922 -0.000030098 15 8 0.000014682 0.000006349 -0.000010048 16 6 -0.000005257 0.000018031 -0.000003676 17 6 0.000005832 0.000029040 -0.000010926 18 6 -0.000010200 -0.000010630 0.000035423 19 8 0.000001740 -0.000013222 0.000009395 20 6 0.000004094 -0.000000418 -0.000008150 21 8 -0.000003228 -0.000008246 -0.000015122 22 1 -0.000001079 -0.000006983 0.000005803 23 1 -0.000004926 0.000009535 -0.000005128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042067 RMS 0.000012701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018319 RMS 0.000004671 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07893 0.00129 0.00493 0.00550 0.00871 Eigenvalues --- 0.01073 0.01301 0.01618 0.01916 0.01932 Eigenvalues --- 0.02173 0.02277 0.02455 0.02598 0.02833 Eigenvalues --- 0.03043 0.03144 0.03403 0.03754 0.04428 Eigenvalues --- 0.04572 0.04969 0.05819 0.05907 0.06628 Eigenvalues --- 0.06695 0.07878 0.08554 0.08756 0.10860 Eigenvalues --- 0.11055 0.11760 0.12550 0.14111 0.15588 Eigenvalues --- 0.15692 0.16498 0.17572 0.18115 0.18269 Eigenvalues --- 0.24065 0.25473 0.26243 0.26400 0.27659 Eigenvalues --- 0.28565 0.29062 0.29348 0.29444 0.29884 Eigenvalues --- 0.31182 0.31404 0.32051 0.33946 0.34057 Eigenvalues --- 0.35974 0.42287 0.45022 0.47859 0.50131 Eigenvalues --- 0.61989 0.94895 0.97127 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39535 0.37864 0.20025 0.19454 0.16878 D115 R5 D118 D95 D99 1 -0.16071 0.16009 0.15904 0.14498 0.14302 RFO step: Lambda0=1.575202468D-11 Lambda=-1.88498533D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056958 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 -0.00001 0.00000 0.00000 0.00000 2.63498 R2 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R3 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R4 4.10192 0.00000 0.00000 -0.00025 -0.00025 4.10167 R5 4.57843 0.00001 0.00000 0.00042 0.00042 4.57885 R6 2.63503 0.00000 0.00000 -0.00001 -0.00001 2.63501 R7 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R8 2.81523 0.00002 0.00000 0.00012 0.00012 2.81535 R9 4.10091 0.00000 0.00000 0.00015 0.00015 4.10106 R10 4.58101 -0.00001 0.00000 -0.00008 -0.00008 4.58093 R11 2.63948 0.00000 0.00000 -0.00003 -0.00003 2.63945 R12 2.07772 0.00000 0.00000 0.00001 0.00001 2.07774 R13 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R14 4.83942 -0.00001 0.00000 -0.00055 -0.00055 4.83887 R15 4.83792 0.00000 0.00000 0.00011 0.00011 4.83803 R16 2.12409 0.00000 0.00000 0.00002 0.00002 2.12412 R17 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R18 2.87631 -0.00001 0.00000 -0.00007 -0.00007 2.87624 R19 4.56328 0.00002 0.00000 -0.00072 -0.00072 4.56257 R20 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12817 R21 2.12411 -0.00001 0.00000 0.00000 0.00000 2.12411 R22 4.56769 0.00000 0.00000 -0.00035 -0.00035 4.56734 R23 2.66380 0.00000 0.00000 0.00005 0.00005 2.66385 R24 2.66385 -0.00001 0.00000 -0.00002 -0.00002 2.66384 R25 2.81226 -0.00001 0.00000 -0.00008 -0.00008 2.81218 R26 2.30646 0.00001 0.00000 0.00003 0.00003 2.30649 R27 2.81233 -0.00002 0.00000 -0.00010 -0.00010 2.81222 R28 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R29 2.66473 0.00001 0.00000 0.00008 0.00008 2.66481 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.06465 0.00000 0.00000 -0.00001 -0.00001 2.06464 A1 2.10275 -0.00001 0.00000 -0.00001 -0.00001 2.10274 A2 2.08912 0.00000 0.00000 0.00006 0.00006 2.08918 A3 1.61907 0.00000 0.00000 -0.00015 -0.00015 1.61892 A4 1.44955 0.00000 0.00000 -0.00040 -0.00040 1.44916 A5 2.02201 0.00001 0.00000 0.00002 0.00002 2.02203 A6 1.41651 -0.00001 0.00000 0.00007 0.00007 1.41659 A7 1.74096 0.00001 0.00000 0.00018 0.00018 1.74113 A8 2.20134 0.00000 0.00000 0.00018 0.00018 2.20153 A9 2.10287 0.00000 0.00000 0.00008 0.00008 2.10295 A10 2.08906 0.00000 0.00000 -0.00007 -0.00007 2.08900 A11 1.61796 0.00000 0.00000 0.00005 0.00005 1.61801 A12 1.44640 0.00000 0.00000 0.00033 0.00033 1.44673 A13 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A14 1.41823 -0.00001 0.00000 -0.00022 -0.00022 1.41801 A15 1.74250 0.00000 0.00000 -0.00008 -0.00008 1.74243 A16 2.20309 0.00000 0.00000 -0.00012 -0.00012 2.20297 A17 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06151 A18 2.10774 0.00001 0.00000 0.00004 0.00004 2.10778 A19 2.10132 0.00000 0.00000 0.00001 0.00001 2.10133 A20 2.06154 0.00001 0.00000 0.00004 0.00004 2.06158 A21 2.10780 0.00000 0.00000 -0.00003 -0.00003 2.10777 A22 2.10130 -0.00001 0.00000 -0.00001 -0.00001 2.10128 A23 1.92394 0.00000 0.00000 0.00015 0.00015 1.92409 A24 1.87309 0.00000 0.00000 0.00005 0.00005 1.87314 A25 1.98119 0.00000 0.00000 0.00001 0.00001 1.98120 A26 1.85502 0.00000 0.00000 -0.00005 -0.00005 1.85497 A27 1.92044 0.00000 0.00000 -0.00020 -0.00020 1.92024 A28 1.90521 0.00000 0.00000 0.00003 0.00003 1.90524 A29 1.86495 -0.00001 0.00000 0.00021 0.00020 1.86516 A30 1.98135 0.00000 0.00000 -0.00001 -0.00001 1.98134 A31 1.87284 0.00000 0.00000 0.00008 0.00008 1.87293 A32 1.92434 0.00000 0.00000 -0.00009 -0.00009 1.92424 A33 1.90515 0.00000 0.00000 -0.00003 -0.00003 1.90513 A34 1.92028 0.00000 0.00000 -0.00009 -0.00009 1.92019 A35 1.85490 0.00001 0.00000 0.00015 0.00015 1.85505 A36 1.86389 0.00001 0.00000 -0.00016 -0.00016 1.86373 A37 1.88349 0.00001 0.00000 0.00008 0.00008 1.88356 A38 1.53558 0.00000 0.00000 0.00077 0.00077 1.53635 A39 1.61199 0.00000 0.00000 0.00024 0.00024 1.61223 A40 1.56019 0.00000 0.00000 -0.00079 -0.00079 1.55940 A41 1.90327 0.00000 0.00000 -0.00006 -0.00006 1.90321 A42 2.02635 0.00001 0.00000 0.00001 0.00001 2.02636 A43 2.35356 0.00000 0.00000 0.00005 0.00005 2.35362 A44 1.54191 -0.00001 0.00000 -0.00158 -0.00158 1.54034 A45 1.61169 0.00000 0.00000 0.00021 0.00021 1.61190 A46 1.55557 0.00000 0.00000 0.00105 0.00105 1.55663 A47 1.90337 -0.00001 0.00000 -0.00007 -0.00007 1.90330 A48 2.02624 0.00000 0.00000 0.00006 0.00006 2.02629 A49 2.35358 0.00000 0.00000 0.00001 0.00001 2.35359 A50 1.73689 0.00000 0.00000 0.00008 0.00008 1.73697 A51 1.87504 0.00000 0.00000 0.00012 0.00011 1.87516 A52 1.56212 0.00001 0.00000 0.00035 0.00035 1.56247 A53 2.31594 0.00000 0.00000 0.00011 0.00011 2.31605 A54 1.30517 -0.00001 0.00000 -0.00030 -0.00030 1.30487 A55 1.86737 0.00000 0.00000 0.00000 0.00000 1.86736 A56 2.10165 0.00000 0.00000 0.00013 0.00013 2.10178 A57 2.19870 0.00000 0.00000 -0.00015 -0.00015 2.19854 A58 1.73935 0.00000 0.00000 -0.00048 -0.00048 1.73887 A59 1.87530 0.00000 0.00000 -0.00013 -0.00013 1.87518 A60 1.56641 0.00000 0.00000 -0.00071 -0.00071 1.56570 A61 2.31607 0.00000 0.00000 -0.00007 -0.00007 2.31600 A62 1.30169 0.00000 0.00000 0.00050 0.00050 1.30218 A63 1.86714 0.00001 0.00000 0.00005 0.00005 1.86719 A64 2.10161 -0.00001 0.00000 -0.00006 -0.00006 2.10156 A65 2.19872 0.00000 0.00000 0.00010 0.00010 2.19882 D1 -2.94947 0.00000 0.00000 0.00019 0.00019 -2.94928 D2 0.02320 0.00000 0.00000 0.00016 0.00016 0.02337 D3 0.59952 0.00000 0.00000 0.00001 0.00001 0.59953 D4 -2.71099 0.00000 0.00000 -0.00002 -0.00002 -2.71101 D5 -1.19589 0.00000 0.00000 -0.00012 -0.00012 -1.19600 D6 1.77679 0.00000 0.00000 -0.00014 -0.00014 1.77664 D7 -1.63273 0.00000 0.00000 0.00002 0.00002 -1.63271 D8 1.33994 0.00000 0.00000 0.00000 0.00000 1.33994 D9 -2.73736 0.00000 0.00000 0.00065 0.00065 -2.73671 D10 1.53276 0.00000 0.00000 0.00060 0.00060 1.53336 D11 -0.57395 0.00000 0.00000 0.00051 0.00051 -0.57344 D12 0.79343 0.00000 0.00000 0.00049 0.00049 0.79392 D13 -1.21964 0.00000 0.00000 0.00044 0.00044 -1.21920 D14 2.95684 0.00000 0.00000 0.00035 0.00035 2.95719 D15 -1.01158 0.00000 0.00000 0.00059 0.00059 -1.01098 D16 -3.02465 0.00000 0.00000 0.00055 0.00055 -3.02411 D17 1.15182 0.00000 0.00000 0.00046 0.00046 1.15228 D18 -0.92013 0.00000 0.00000 0.00026 0.00026 -0.91987 D19 -2.93321 0.00000 0.00000 0.00021 0.00021 -2.93300 D20 1.24327 0.00000 0.00000 0.00013 0.00013 1.24339 D21 2.97649 0.00001 0.00000 0.00070 0.00070 2.97719 D22 1.03315 0.00000 0.00000 0.00088 0.00088 1.03403 D23 0.86868 0.00001 0.00000 0.00065 0.00065 0.86933 D24 -1.07466 0.00000 0.00000 0.00082 0.00082 -1.07383 D25 2.94946 0.00000 0.00000 -0.00002 -0.00002 2.94944 D26 -0.02301 0.00000 0.00000 -0.00015 -0.00015 -0.02316 D27 -0.59961 0.00000 0.00000 0.00002 0.00002 -0.59959 D28 2.71110 0.00000 0.00000 -0.00011 -0.00011 2.71100 D29 1.19692 0.00000 0.00000 -0.00005 -0.00005 1.19688 D30 -1.77555 0.00000 0.00000 -0.00017 -0.00017 -1.77572 D31 1.63272 0.00000 0.00000 0.00006 0.00006 1.63279 D32 -1.33974 0.00000 0.00000 -0.00006 -0.00006 -1.33981 D33 0.57353 0.00000 0.00000 0.00050 0.00050 0.57403 D34 -1.53304 0.00000 0.00000 0.00048 0.00048 -1.53256 D35 2.73715 0.00000 0.00000 0.00031 0.00031 2.73746 D36 -2.95729 0.00000 0.00000 0.00056 0.00056 -2.95673 D37 1.21933 0.00000 0.00000 0.00054 0.00054 1.21987 D38 -0.79367 0.00000 0.00000 0.00036 0.00036 -0.79330 D39 -1.15185 0.00000 0.00000 0.00050 0.00050 -1.15135 D40 3.02476 0.00000 0.00000 0.00048 0.00048 3.02525 D41 1.01177 -0.00001 0.00000 0.00031 0.00031 1.01208 D42 -1.24038 0.00000 0.00000 0.00018 0.00018 -1.24021 D43 2.93623 0.00000 0.00000 0.00016 0.00016 2.93639 D44 0.92324 -0.00001 0.00000 -0.00002 -0.00002 0.92322 D45 -2.98164 0.00001 0.00000 0.00078 0.00078 -2.98085 D46 -1.03912 0.00000 0.00000 0.00085 0.00085 -1.03827 D47 -0.87390 0.00000 0.00000 0.00071 0.00071 -0.87318 D48 1.06862 0.00000 0.00000 0.00078 0.00078 1.06940 D49 0.00020 0.00000 0.00000 -0.00025 -0.00025 -0.00005 D50 -2.97312 0.00000 0.00000 -0.00023 -0.00023 -2.97335 D51 2.97332 0.00000 0.00000 -0.00012 -0.00012 2.97319 D52 -0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D53 0.74319 -0.00001 0.00000 -0.00123 -0.00123 0.74195 D54 2.76762 0.00000 0.00000 -0.00113 -0.00113 2.76649 D55 -1.45494 -0.00001 0.00000 -0.00122 -0.00122 -1.45616 D56 0.00030 0.00000 0.00000 -0.00070 -0.00070 -0.00041 D57 2.08856 0.00000 0.00000 -0.00062 -0.00062 2.08794 D58 -2.16553 0.00001 0.00000 -0.00051 -0.00051 -2.16603 D59 2.16561 0.00000 0.00000 -0.00065 -0.00065 2.16496 D60 -2.02932 0.00000 0.00000 -0.00057 -0.00057 -2.02988 D61 -0.00022 0.00001 0.00000 -0.00045 -0.00045 -0.00067 D62 -2.08821 0.00000 0.00000 -0.00080 -0.00080 -2.08901 D63 0.00005 0.00000 0.00000 -0.00072 -0.00072 -0.00067 D64 2.02915 0.00001 0.00000 -0.00060 -0.00060 2.02855 D65 1.82882 0.00000 0.00000 0.00145 0.00145 1.83027 D66 -0.07373 0.00001 0.00000 0.00157 0.00157 -0.07216 D67 -2.42738 0.00000 0.00000 0.00151 0.00151 -2.42587 D68 -0.73850 0.00000 0.00000 -0.00080 -0.00080 -0.73930 D69 1.46001 0.00000 0.00000 -0.00094 -0.00094 1.45907 D70 -2.76277 0.00000 0.00000 -0.00093 -0.00093 -2.76370 D71 -1.83570 0.00001 0.00000 0.00121 0.00121 -1.83449 D72 0.06654 0.00000 0.00000 0.00116 0.00116 0.06771 D73 2.42039 0.00000 0.00000 0.00118 0.00118 2.42158 D74 1.61849 0.00000 0.00000 0.00074 0.00074 1.61922 D75 0.01626 0.00000 0.00000 0.00022 0.00022 0.01648 D76 -3.12298 0.00000 0.00000 0.00023 0.00023 -3.12275 D77 -1.61997 0.00000 0.00000 -0.00009 -0.00009 -1.62006 D78 -0.01588 0.00000 0.00000 -0.00041 -0.00041 -0.01629 D79 3.12353 0.00000 0.00000 -0.00049 -0.00049 3.12304 D80 0.39042 0.00000 0.00000 -0.00068 -0.00068 0.38974 D81 0.79706 0.00000 0.00000 -0.00057 -0.00057 0.79650 D82 -1.55815 0.00000 0.00000 -0.00083 -0.00083 -1.55898 D83 2.05318 0.00000 0.00000 -0.00073 -0.00073 2.05245 D84 1.93816 0.00000 0.00000 0.00022 0.00022 1.93839 D85 2.34481 0.00000 0.00000 0.00033 0.00033 2.34514 D86 -0.01040 0.00000 0.00000 0.00007 0.00007 -0.01033 D87 -2.68226 0.00000 0.00000 0.00017 0.00017 -2.68209 D88 -1.20641 0.00000 0.00000 0.00020 0.00020 -1.20621 D89 -0.79977 0.00001 0.00000 0.00031 0.00031 -0.79946 D90 3.12821 0.00000 0.00000 0.00004 0.00004 3.12826 D91 0.45635 0.00000 0.00000 0.00014 0.00014 0.45650 D92 -0.38603 0.00000 0.00000 -0.00084 -0.00084 -0.38687 D93 -0.79338 0.00000 0.00000 -0.00079 -0.00079 -0.79417 D94 1.56372 -0.00001 0.00000 -0.00115 -0.00115 1.56257 D95 -2.04806 0.00000 0.00000 -0.00094 -0.00094 -2.04901 D96 -1.94038 0.00000 0.00000 0.00076 0.00076 -1.93962 D97 -2.34773 0.00000 0.00000 0.00081 0.00081 -2.34692 D98 0.00937 0.00000 0.00000 0.00045 0.00045 0.00982 D99 2.68077 0.00000 0.00000 0.00066 0.00066 2.68143 D100 1.20398 0.00001 0.00000 0.00086 0.00086 1.20484 D101 0.79663 0.00000 0.00000 0.00091 0.00091 0.79754 D102 -3.12946 0.00000 0.00000 0.00055 0.00055 -3.12890 D103 -0.45806 0.00000 0.00000 0.00076 0.00076 -0.45730 D104 0.00339 -0.00001 0.00000 -0.00101 -0.00101 0.00238 D105 -0.00109 0.00000 0.00000 -0.00148 -0.00148 -0.00257 D106 -1.85102 0.00000 0.00000 -0.00044 -0.00044 -1.85146 D107 1.79444 0.00000 0.00000 -0.00061 -0.00061 1.79383 D108 0.01126 -0.00001 0.00000 -0.00145 -0.00145 0.00981 D109 0.00678 -0.00001 0.00000 -0.00192 -0.00192 0.00486 D110 -1.84315 -0.00001 0.00000 -0.00088 -0.00088 -1.84403 D111 1.80231 0.00000 0.00000 -0.00104 -0.00104 1.80126 D112 1.85502 0.00000 0.00000 -0.00088 -0.00088 1.85414 D113 1.85054 0.00000 0.00000 -0.00134 -0.00134 1.84919 D114 0.00061 0.00000 0.00000 -0.00030 -0.00030 0.00030 D115 -2.63712 0.00000 0.00000 -0.00047 -0.00047 -2.63759 D116 -1.78992 0.00000 0.00000 -0.00088 -0.00088 -1.79080 D117 -1.79440 0.00000 0.00000 -0.00135 -0.00135 -1.79575 D118 2.63886 0.00000 0.00000 -0.00031 -0.00031 2.63855 D119 0.00112 0.00000 0.00000 -0.00048 -0.00048 0.00065 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002790 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-9.421761D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387176 1.355572 0.135276 2 6 0 1.385321 -1.355461 0.137822 3 6 0 2.320243 -0.699710 -0.662322 4 6 0 2.321196 0.697024 -0.663590 5 1 0 1.229147 2.441457 0.031179 6 1 0 1.225694 -2.441333 0.036024 7 1 0 2.926958 -1.257118 -1.390382 8 1 0 2.928759 1.252238 -1.392612 9 6 0 0.984144 0.762667 1.441195 10 1 0 -0.026059 1.148299 1.748166 11 1 0 1.712311 1.132737 2.216471 12 6 0 0.983407 -0.759374 1.442697 13 1 0 1.711775 -1.128504 2.218261 14 1 0 -0.026977 -1.143368 1.751108 15 8 0 -2.060785 -0.001904 0.283214 16 6 0 -1.409392 -1.141168 -0.231439 17 6 0 -1.410308 1.138529 -0.229994 18 6 0 -0.278341 -0.705333 -1.094768 19 8 0 -1.869277 -2.220538 0.104993 20 6 0 -0.279022 0.704823 -1.094125 21 8 0 -1.870916 2.217067 0.108103 22 1 0 0.078877 -1.346487 -1.904113 23 1 0 0.076976 1.347293 -1.902943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711035 0.000000 3 C 2.393942 1.394388 0.000000 4 C 1.394369 2.393913 1.396735 0.000000 5 H 1.102250 3.801625 3.396817 2.172170 0.000000 6 H 3.801633 1.102253 2.172320 3.396891 4.882794 7 H 3.394807 2.172952 1.099490 2.171140 4.310784 8 H 2.172924 3.394779 2.171109 1.099486 2.515970 9 C 1.489764 2.519165 2.889376 2.494421 2.206016 10 H 2.154439 3.294544 3.838062 3.395559 2.489145 11 H 2.118193 3.258655 3.466250 2.975792 2.592623 12 C 2.519003 1.489817 2.494353 2.889156 3.506864 13 H 3.258040 2.118091 2.975207 3.465402 4.214366 14 H 3.294760 2.154591 3.395721 3.838193 4.169769 15 O 3.708512 3.705253 4.535898 4.537256 4.105751 16 C 3.766827 2.827136 3.780308 4.181268 4.457137 17 C 2.829567 3.764415 4.181273 3.782467 2.955090 18 C 2.921350 2.170188 2.634327 2.984982 3.666411 19 O 4.836731 3.367766 4.522584 5.163619 5.598204 20 C 2.170510 2.921045 2.985857 2.635632 2.560621 21 O 3.370174 4.833934 5.164005 4.525466 3.109126 22 H 3.629308 2.424124 2.642742 3.277626 4.406472 23 H 2.423021 3.630615 3.280488 2.644876 2.503103 6 7 8 9 10 6 H 0.000000 7 H 2.516207 0.000000 8 H 4.310905 2.509358 0.000000 9 C 3.506917 3.983954 3.471552 0.000000 10 H 4.169385 4.935263 4.313495 1.124035 0.000000 11 H 4.214869 4.494014 3.810447 1.126158 1.800412 12 C 2.205996 3.471524 3.983712 1.522042 2.179805 13 H 2.592673 3.809923 4.493037 2.170209 2.902566 14 H 2.489058 4.313656 4.935411 2.179767 2.291669 15 O 4.100348 5.408702 5.410805 3.346204 2.758470 16 C 2.950533 4.490048 5.088839 3.485873 3.327778 17 C 4.453615 5.088959 4.493564 2.944070 2.414406 18 C 2.560177 3.265853 3.769123 3.190612 3.403215 19 O 3.103603 5.115486 6.109349 4.339005 4.176905 20 C 3.666020 3.770317 3.267815 2.833158 2.887781 21 O 5.594182 6.110239 5.120540 3.470415 2.689901 22 H 2.505595 2.895422 3.890608 4.056985 4.424264 23 H 4.408268 3.894621 2.898645 3.513972 3.657979 11 12 13 14 15 11 H 0.000000 12 C 2.170279 0.000000 13 H 2.261242 1.126178 0.000000 14 H 2.902127 1.124030 1.800475 0.000000 15 O 4.388752 3.344438 4.387008 2.755727 0.000000 16 C 4.572520 2.945163 3.967730 2.416934 1.409646 17 C 3.966860 3.482787 4.569551 3.323466 1.409641 18 C 4.278493 2.834371 3.887904 2.890341 2.360244 19 O 5.341401 3.473076 4.299114 2.695192 2.234005 20 C 3.886973 3.189524 4.277413 3.402160 2.360340 21 O 4.296569 4.334455 5.336786 4.170383 2.233952 22 H 5.078767 3.516250 4.439351 3.662391 3.342223 23 H 4.437333 4.056226 5.078037 4.423379 3.342100 16 17 18 19 20 16 C 0.000000 17 C 2.279698 0.000000 18 C 1.488142 2.330024 0.000000 19 O 1.220541 3.406788 2.503268 0.000000 20 C 2.330161 1.488164 1.410157 3.539002 0.000000 21 O 3.406763 1.220538 3.538872 4.437606 2.503270 22 H 2.248320 3.345991 1.092576 2.931856 2.234288 23 H 3.345991 2.248189 2.234428 4.533114 1.092560 21 22 23 21 O 0.000000 22 H 4.533169 0.000000 23 H 2.931740 2.693780 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 1.372714 1.354944 0.131798 2 6 0 1.368271 -1.356083 0.136845 3 6 0 2.305409 -0.701962 -0.662038 4 6 0 2.307697 0.694769 -0.664595 5 1 0 1.215928 2.440882 0.026384 6 1 0 1.207811 -2.441896 0.035733 7 1 0 2.913043 -1.260622 -1.388372 8 1 0 2.917240 1.248729 -1.392917 9 6 0 0.966516 0.763632 1.437459 10 1 0 -0.043929 1.150509 1.742058 11 1 0 1.693489 1.133727 2.213842 12 6 0 0.964324 -0.758406 1.440366 13 1 0 1.690794 -1.127510 2.217721 14 1 0 -0.047037 -1.141153 1.747116 15 8 0 -2.076827 0.000886 0.274116 16 6 0 -1.425496 -1.139474 -0.238184 17 6 0 -1.424242 1.140224 -0.238847 18 6 0 -0.292312 -0.705514 -1.099659 19 8 0 -1.887079 -2.218094 0.098327 20 6 0 -0.291650 0.704642 -1.100320 21 8 0 -1.884495 2.219512 0.097334 22 1 0 0.065908 -1.347756 -1.907698 23 1 0 0.066571 1.346024 -1.909020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200498 0.8810086 0.6755022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5708717768 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504195996193E-01 A.U. after 11 cycles Convg = 0.8116D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019893 -0.000002901 0.000021281 2 6 -0.000012948 0.000011849 0.000020150 3 6 0.000023291 -0.000011448 0.000007450 4 6 0.000005484 0.000016365 -0.000002512 5 1 -0.000010345 -0.000004624 -0.000007697 6 1 -0.000000772 0.000003121 -0.000017740 7 1 -0.000000921 0.000001569 -0.000001062 8 1 -0.000002539 0.000000817 -0.000004751 9 6 0.000000745 0.000014496 -0.000006628 10 1 0.000015513 0.000007600 0.000022019 11 1 0.000008127 -0.000004114 -0.000004747 12 6 0.000005878 -0.000029308 -0.000005679 13 1 -0.000005065 -0.000002440 -0.000005355 14 1 0.000004125 -0.000007458 -0.000017290 15 8 -0.000023075 -0.000012497 0.000004611 16 6 -0.000032463 0.000017591 0.000002999 17 6 -0.000009541 0.000001211 -0.000006720 18 6 0.000023821 0.000022062 0.000012073 19 8 0.000011701 0.000018906 0.000004082 20 6 0.000029934 -0.000026340 -0.000007081 21 8 -0.000008205 0.000000813 -0.000002243 22 1 -0.000002309 -0.000015587 0.000010034 23 1 -0.000000544 0.000000314 -0.000015191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032463 RMS 0.000013119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020309 RMS 0.000005367 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07853 0.00112 0.00407 0.00528 0.00864 Eigenvalues --- 0.01071 0.01283 0.01569 0.01913 0.01929 Eigenvalues --- 0.02169 0.02273 0.02455 0.02563 0.02823 Eigenvalues --- 0.03036 0.03123 0.03388 0.03747 0.04411 Eigenvalues --- 0.04560 0.04946 0.05815 0.05901 0.06620 Eigenvalues --- 0.06685 0.07870 0.08545 0.08752 0.10850 Eigenvalues --- 0.11058 0.11757 0.12535 0.14104 0.15577 Eigenvalues --- 0.15692 0.16504 0.17569 0.18107 0.18270 Eigenvalues --- 0.24068 0.25491 0.26244 0.26417 0.27659 Eigenvalues --- 0.28569 0.29064 0.29362 0.29441 0.29885 Eigenvalues --- 0.31182 0.31409 0.32067 0.33946 0.34059 Eigenvalues --- 0.36101 0.42287 0.45038 0.47915 0.50353 Eigenvalues --- 0.62194 0.94897 0.97151 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39478 0.37972 0.20023 0.19526 0.16957 D115 D118 R5 D95 D99 1 -0.15988 0.15939 0.15857 0.14604 0.14180 RFO step: Lambda0=5.901415467D-10 Lambda=-1.39961816D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049304 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00000 0.00000 0.00002 0.00002 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81525 -0.00001 0.00000 -0.00002 -0.00002 2.81523 R4 4.10167 0.00000 0.00000 -0.00008 -0.00008 4.10159 R5 4.57885 0.00000 0.00000 0.00039 0.00039 4.57923 R6 2.63501 0.00001 0.00000 -0.00001 -0.00001 2.63500 R7 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08293 R8 2.81535 -0.00002 0.00000 -0.00011 -0.00011 2.81524 R9 4.10106 0.00000 0.00000 0.00026 0.00026 4.10132 R10 4.58093 -0.00001 0.00000 -0.00014 -0.00014 4.58079 R11 2.63945 0.00001 0.00000 0.00003 0.00003 2.63948 R12 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R13 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R14 4.83887 0.00000 0.00000 -0.00044 -0.00044 4.83843 R15 4.83803 0.00000 0.00000 0.00017 0.00017 4.83820 R16 2.12412 0.00000 0.00000 0.00002 0.00002 2.12414 R17 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R18 2.87624 0.00002 0.00000 0.00011 0.00011 2.87635 R19 4.56257 0.00002 0.00000 0.00019 0.00019 4.56275 R20 2.12817 -0.00001 0.00000 -0.00004 -0.00004 2.12813 R21 2.12411 0.00000 0.00000 0.00000 0.00000 2.12411 R22 4.56734 0.00000 0.00000 -0.00058 -0.00058 4.56676 R23 2.66385 -0.00001 0.00000 0.00001 0.00001 2.66386 R24 2.66384 0.00000 0.00000 0.00002 0.00002 2.66385 R25 2.81218 0.00002 0.00000 0.00006 0.00006 2.81224 R26 2.30649 -0.00002 0.00000 -0.00003 -0.00003 2.30646 R27 2.81222 0.00002 0.00000 0.00009 0.00009 2.81231 R28 2.30648 0.00000 0.00000 0.00001 0.00001 2.30649 R29 2.66481 -0.00002 0.00000 -0.00009 -0.00009 2.66472 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.06464 0.00001 0.00000 0.00002 0.00002 2.06466 A1 2.10274 0.00000 0.00000 -0.00001 -0.00001 2.10273 A2 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 A3 1.61892 0.00000 0.00000 -0.00013 -0.00013 1.61879 A4 1.44916 0.00000 0.00000 -0.00040 -0.00040 1.44875 A5 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A6 1.41659 0.00000 0.00000 0.00006 0.00006 1.41664 A7 1.74113 0.00000 0.00000 0.00020 0.00020 1.74134 A8 2.20153 0.00000 0.00000 0.00023 0.00023 2.20176 A9 2.10295 -0.00001 0.00000 0.00002 0.00002 2.10298 A10 2.08900 0.00000 0.00000 -0.00002 -0.00002 2.08898 A11 1.61801 0.00000 0.00000 0.00013 0.00013 1.61814 A12 1.44673 0.00000 0.00000 0.00042 0.00042 1.44715 A13 2.02193 0.00000 0.00000 0.00001 0.00001 2.02194 A14 1.41801 -0.00001 0.00000 -0.00029 -0.00029 1.41772 A15 1.74243 0.00000 0.00000 -0.00015 -0.00015 1.74228 A16 2.20297 0.00000 0.00000 -0.00019 -0.00020 2.20278 A17 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A18 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A19 2.10133 0.00000 0.00000 -0.00002 -0.00002 2.10131 A20 2.06158 0.00000 0.00000 -0.00002 -0.00002 2.06156 A21 2.10777 0.00000 0.00000 0.00000 0.00000 2.10776 A22 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A23 1.92409 0.00000 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2.97303 D52 -0.00010 0.00000 0.00000 -0.00008 -0.00008 -0.00018 D53 0.74195 0.00000 0.00000 -0.00084 -0.00084 0.74112 D54 2.76649 0.00000 0.00000 -0.00085 -0.00085 2.76564 D55 -1.45616 0.00000 0.00000 -0.00082 -0.00082 -1.45698 D56 -0.00041 0.00000 0.00000 -0.00029 -0.00029 -0.00070 D57 2.08794 0.00000 0.00000 -0.00030 -0.00030 2.08764 D58 -2.16603 0.00000 0.00000 -0.00014 -0.00014 -2.16618 D59 2.16496 0.00000 0.00000 -0.00030 -0.00030 2.16466 D60 -2.02988 0.00000 0.00000 -0.00030 -0.00030 -2.03019 D61 -0.00067 0.00000 0.00000 -0.00015 -0.00015 -0.00082 D62 -2.08901 0.00000 0.00000 -0.00031 -0.00031 -2.08933 D63 -0.00067 0.00000 0.00000 -0.00032 -0.00032 -0.00098 D64 2.02855 0.00000 0.00000 -0.00016 -0.00016 2.02838 D65 1.83027 0.00001 0.00000 0.00115 0.00115 1.83142 D66 -0.07216 0.00000 0.00000 0.00116 0.00116 -0.07101 D67 -2.42587 0.00000 0.00000 0.00112 0.00112 -2.42475 D68 -0.73930 -0.00001 0.00000 -0.00074 -0.00074 -0.74004 D69 1.45907 -0.00001 0.00000 -0.00085 -0.00086 1.45822 D70 -2.76370 0.00000 0.00000 -0.00070 -0.00070 -2.76440 D71 -1.83449 -0.00001 0.00000 0.00099 0.00099 -1.83350 D72 0.06771 0.00001 0.00000 0.00109 0.00109 0.06880 D73 2.42158 0.00000 0.00000 0.00107 0.00107 2.42265 D74 1.61922 0.00000 0.00000 0.00054 0.00054 1.61977 D75 0.01648 0.00000 0.00000 0.00020 0.00020 0.01668 D76 -3.12275 0.00000 0.00000 0.00016 0.00016 -3.12259 D77 -1.62006 0.00000 0.00000 0.00002 0.00002 -1.62004 D78 -0.01629 0.00000 0.00000 -0.00036 -0.00036 -0.01665 D79 3.12304 0.00000 0.00000 -0.00044 -0.00044 3.12260 D80 0.38974 -0.00001 0.00000 -0.00068 -0.00068 0.38906 D81 0.79650 -0.00001 0.00000 -0.00058 -0.00058 0.79592 D82 -1.55898 -0.00001 0.00000 -0.00086 -0.00086 -1.55984 D83 2.05245 -0.00001 0.00000 -0.00078 -0.00078 2.05167 D84 1.93839 0.00000 0.00000 0.00021 0.00021 1.93860 D85 2.34514 0.00000 0.00000 0.00032 0.00032 2.34546 D86 -0.01033 0.00000 0.00000 0.00004 0.00004 -0.01030 D87 -2.68209 0.00000 0.00000 0.00012 0.00012 -2.68197 D88 -1.20621 0.00001 0.00000 0.00027 0.00027 -1.20594 D89 -0.79946 0.00001 0.00000 0.00038 0.00038 -0.79908 D90 3.12826 0.00000 0.00000 0.00010 0.00010 3.12835 D91 0.45650 0.00000 0.00000 0.00018 0.00018 0.45668 D92 -0.38687 0.00000 0.00000 -0.00065 -0.00065 -0.38752 D93 -0.79417 0.00000 0.00000 -0.00060 -0.00060 -0.79477 D94 1.56257 0.00000 0.00000 -0.00087 -0.00087 1.56170 D95 -2.04901 0.00000 0.00000 -0.00073 -0.00073 -2.04974 D96 -1.93962 0.00000 0.00000 0.00061 0.00061 -1.93901 D97 -2.34692 0.00000 0.00000 0.00066 0.00066 -2.34626 D98 0.00982 0.00000 0.00000 0.00039 0.00039 0.01021 D99 2.68143 0.00000 0.00000 0.00053 0.00053 2.68196 D100 1.20484 0.00000 0.00000 0.00070 0.00070 1.20554 D101 0.79754 0.00000 0.00000 0.00076 0.00076 0.79830 D102 -3.12890 0.00000 0.00000 0.00048 0.00048 -3.12842 D103 -0.45730 0.00000 0.00000 0.00063 0.00063 -0.45667 D104 0.00238 0.00000 0.00000 -0.00094 -0.00094 0.00143 D105 -0.00257 0.00000 0.00000 -0.00140 -0.00140 -0.00397 D106 -1.85146 0.00000 0.00000 -0.00052 -0.00052 -1.85198 D107 1.79383 0.00000 0.00000 -0.00066 -0.00066 1.79317 D108 0.00981 0.00000 0.00000 -0.00140 -0.00140 0.00840 D109 0.00486 0.00000 0.00000 -0.00186 -0.00186 0.00300 D110 -1.84403 -0.00001 0.00000 -0.00098 -0.00098 -1.84501 D111 1.80126 0.00000 0.00000 -0.00112 -0.00112 1.80015 D112 1.85414 0.00000 0.00000 -0.00068 -0.00068 1.85347 D113 1.84919 0.00000 0.00000 -0.00113 -0.00113 1.84806 D114 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D115 -2.63759 0.00000 0.00000 -0.00039 -0.00039 -2.63798 D116 -1.79080 0.00000 0.00000 -0.00073 -0.00073 -1.79154 D117 -1.79575 0.00000 0.00000 -0.00119 -0.00119 -1.79694 D118 2.63855 0.00000 0.00000 -0.00031 -0.00031 2.63823 D119 0.00065 0.00000 0.00000 -0.00044 -0.00044 0.00020 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002682 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-6.970074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386859 1.355456 0.135504 2 6 0 1.385663 -1.355586 0.137656 3 6 0 2.320431 -0.699495 -0.662380 4 6 0 2.321087 0.697255 -0.663419 5 1 0 1.228483 2.441298 0.031473 6 1 0 1.226176 -2.441443 0.035612 7 1 0 2.927202 -1.256632 -1.390598 8 1 0 2.928519 1.252730 -1.392363 9 6 0 0.983875 0.762237 1.441285 10 1 0 -0.026565 1.147353 1.748160 11 1 0 1.711755 1.132576 2.216702 12 6 0 0.983725 -0.759861 1.442623 13 1 0 1.712317 -1.128887 2.217996 14 1 0 -0.026513 -1.144264 1.750994 15 8 0 -2.060642 -0.001022 0.283498 16 6 0 -1.409497 -1.140604 -0.230779 17 6 0 -1.410162 1.139029 -0.230582 18 6 0 -0.278469 -0.705408 -1.094515 19 8 0 -1.869527 -2.219701 0.106280 20 6 0 -0.278860 0.704701 -1.094465 21 8 0 -1.870821 2.217809 0.106684 22 1 0 0.078442 -1.346943 -1.903695 23 1 0 0.077432 1.346813 -1.903452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711044 0.000000 3 C 2.393951 1.394384 0.000000 4 C 1.394378 2.393929 1.396751 0.000000 5 H 1.102251 3.801619 3.396817 2.172175 0.000000 6 H 3.801610 1.102240 2.172319 3.396896 4.882743 7 H 3.394797 2.172946 1.099487 2.171138 4.310756 8 H 2.172935 3.394802 2.171136 1.099493 2.515974 9 C 1.489755 2.519138 2.889369 2.494422 2.206049 10 H 2.154469 3.294361 3.837961 3.395552 2.489268 11 H 2.118163 3.258791 3.466422 2.975884 2.592592 12 C 2.519056 1.489759 2.494287 2.889142 3.506946 13 H 3.258014 2.117996 2.975020 3.465249 4.214404 14 H 3.294849 2.154473 3.395636 3.838204 4.169895 15 O 3.707721 3.705823 4.536116 4.536936 4.104483 16 C 3.766177 2.827522 3.780638 4.181167 4.456202 17 C 2.829167 3.765015 4.181381 3.782159 2.954154 18 C 2.921203 2.170325 2.634589 2.985129 3.666130 19 O 4.835975 3.368077 4.523010 5.163557 5.597158 20 C 2.170467 2.921223 2.985763 2.635447 2.560388 21 O 3.370010 4.834749 5.164177 4.525178 3.108262 22 H 3.629497 2.424049 2.643211 3.278183 4.406613 23 H 2.423225 3.630503 3.280043 2.644540 2.503348 6 7 8 9 10 6 H 0.000000 7 H 2.516215 0.000000 8 H 4.310916 2.509363 0.000000 9 C 3.506878 3.983957 3.471569 0.000000 10 H 4.169129 4.935148 4.313527 1.124044 0.000000 11 H 4.215038 4.494244 3.810551 1.126158 1.800418 12 C 2.205942 3.471458 3.983704 1.522099 2.179795 13 H 2.592669 3.809752 4.492876 2.170313 2.902710 14 H 2.488862 4.313543 4.935432 2.179805 2.291619 15 O 4.101252 5.409042 5.410372 3.345462 2.757076 16 C 2.951257 4.490612 5.088783 3.484944 3.326176 17 C 4.454314 5.088963 4.492974 2.944235 2.414504 18 C 2.560266 3.266166 3.769322 3.190263 3.402496 19 O 3.104439 5.116322 6.109415 4.337752 4.174845 20 C 3.666119 3.770061 3.267470 2.833344 2.887925 21 O 5.595093 6.110206 5.119784 3.471187 2.691022 22 H 2.505222 2.896007 3.891362 4.056765 4.423639 23 H 4.408000 3.893858 2.898062 3.514347 3.658534 11 12 13 14 15 11 H 0.000000 12 C 2.170379 0.000000 13 H 2.261463 1.126157 0.000000 14 H 2.902148 1.124028 1.800516 0.000000 15 O 4.387858 3.344783 4.387434 2.756488 0.000000 16 C 4.571622 2.944954 3.967664 2.416626 1.409651 17 C 3.966813 3.483689 4.570432 3.324839 1.409651 18 C 4.278239 2.834284 3.887839 2.890155 2.360343 19 O 5.340152 3.472462 4.298701 2.694132 2.233936 20 C 3.887088 3.189965 4.277760 3.402791 2.360417 21 O 4.297064 4.335860 5.338248 4.172381 2.233944 22 H 5.078720 3.515970 4.439080 3.661809 3.342304 23 H 4.437632 4.056558 5.078215 4.423940 3.342269 16 17 18 19 20 16 C 0.000000 17 C 2.279633 0.000000 18 C 1.488173 2.330033 0.000000 19 O 1.220527 3.406693 2.503290 0.000000 20 C 2.330117 1.488213 1.410109 3.538946 0.000000 21 O 3.406705 1.220542 3.538878 4.437510 2.503316 22 H 2.248374 3.345938 1.092577 2.931943 2.234225 23 H 3.346047 2.248245 2.234424 4.533177 1.092571 21 22 23 21 O 0.000000 22 H 4.533068 0.000000 23 H 2.931719 2.693756 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 1.371524 1.355410 0.133018 2 6 0 1.369461 -1.355631 0.135667 3 6 0 2.306037 -0.699986 -0.662618 4 6 0 2.307139 0.696765 -0.663914 5 1 0 1.213702 2.441283 0.028469 6 1 0 1.209833 -2.441456 0.033505 7 1 0 2.914085 -1.257450 -1.389518 8 1 0 2.916205 1.251911 -1.391743 9 6 0 0.965739 0.762561 1.438100 10 1 0 -0.045190 1.148054 1.742881 11 1 0 1.692185 1.132812 2.214902 12 6 0 0.965103 -0.759537 1.439717 13 1 0 1.692025 -1.128651 2.216614 14 1 0 -0.045872 -1.143562 1.746137 15 8 0 -2.076697 0.000055 0.274364 16 6 0 -1.424888 -1.139829 -0.238399 17 6 0 -1.424828 1.139803 -0.238623 18 6 0 -0.291996 -0.705152 -1.099951 19 8 0 -1.885934 -2.218718 0.097938 20 6 0 -0.291938 0.704957 -1.100161 21 8 0 -1.885818 2.218792 0.097522 22 1 0 0.066329 -1.346950 -1.908297 23 1 0 0.066176 1.346805 -1.908552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200649 0.8809981 0.6755055 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5711584860 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504196877350E-01 A.U. after 11 cycles Convg = 0.7806D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004445 -0.000004431 0.000002612 2 6 0.000019570 0.000013120 -0.000013664 3 6 0.000007223 -0.000014714 0.000002647 4 6 -0.000005074 0.000020027 0.000007212 5 1 -0.000004725 -0.000002908 0.000000659 6 1 0.000000194 -0.000004592 -0.000021151 7 1 0.000001797 0.000000692 -0.000000807 8 1 -0.000004503 -0.000003239 -0.000000285 9 6 -0.000008747 -0.000014679 0.000004578 10 1 0.000020895 0.000009496 0.000016936 11 1 0.000007123 -0.000013661 -0.000004704 12 6 -0.000012976 0.000020993 0.000005364 13 1 -0.000002511 0.000004731 0.000009218 14 1 0.000005737 -0.000004345 -0.000000001 15 8 0.000010512 0.000002962 -0.000037161 16 6 -0.000016437 0.000022154 -0.000001247 17 6 -0.000006116 0.000011003 -0.000004042 18 6 -0.000006606 0.000003830 0.000006823 19 8 0.000003584 -0.000019757 0.000005942 20 6 -0.000015456 0.000005397 0.000014792 21 8 0.000006462 -0.000006608 -0.000004625 22 1 -0.000000703 -0.000021319 0.000017782 23 1 -0.000003689 -0.000004151 -0.000006876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037161 RMS 0.000011223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018467 RMS 0.000004787 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07822 0.00085 0.00335 0.00527 0.00856 Eigenvalues --- 0.01075 0.01278 0.01511 0.01895 0.01921 Eigenvalues --- 0.02164 0.02263 0.02444 0.02491 0.02801 Eigenvalues --- 0.03004 0.03128 0.03362 0.03743 0.04398 Eigenvalues --- 0.04554 0.04929 0.05801 0.05892 0.06614 Eigenvalues --- 0.06677 0.07867 0.08533 0.08747 0.10843 Eigenvalues --- 0.11059 0.11747 0.12521 0.14098 0.15565 Eigenvalues --- 0.15691 0.16506 0.17567 0.18101 0.18269 Eigenvalues --- 0.24074 0.25500 0.26244 0.26435 0.27659 Eigenvalues --- 0.28580 0.29066 0.29372 0.29440 0.29887 Eigenvalues --- 0.31182 0.31413 0.32081 0.33947 0.34061 Eigenvalues --- 0.36197 0.42287 0.45058 0.47969 0.50558 Eigenvalues --- 0.62372 0.94899 0.97169 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39433 0.38043 0.20005 0.19600 0.17021 D115 R5 D118 D95 D99 1 -0.16031 0.15976 0.15962 0.14500 0.14200 RFO step: Lambda0=2.371175964D-10 Lambda=-1.42156546D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064571 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00001 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R3 2.81523 0.00000 0.00000 0.00002 0.00002 2.81525 R4 4.10159 0.00000 0.00000 -0.00008 -0.00008 4.10151 R5 4.57923 0.00001 0.00000 0.00052 0.00052 4.57975 R6 2.63500 0.00000 0.00000 -0.00003 -0.00003 2.63498 R7 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R8 2.81524 0.00002 0.00000 0.00010 0.00010 2.81534 R9 4.10132 0.00000 0.00000 0.00019 0.00019 4.10151 R10 4.58079 -0.00001 0.00000 -0.00052 -0.00052 4.58027 R11 2.63948 0.00001 0.00000 0.00000 0.00000 2.63948 R12 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R13 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R14 4.83843 0.00000 0.00000 -0.00055 -0.00055 4.83788 R15 4.83820 0.00000 0.00000 -0.00001 -0.00001 4.83819 R16 2.12414 -0.00001 0.00000 -0.00004 -0.00004 2.12410 R17 2.12813 0.00000 0.00000 -0.00002 -0.00002 2.12811 R18 2.87635 -0.00002 0.00000 -0.00009 -0.00009 2.87626 R19 4.56275 0.00002 0.00000 0.00087 0.00087 4.56363 R20 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R21 2.12411 0.00000 0.00000 -0.00001 -0.00001 2.12410 R22 4.56676 0.00001 0.00000 -0.00032 -0.00032 4.56645 R23 2.66386 -0.00001 0.00000 -0.00001 -0.00001 2.66385 R24 2.66385 -0.00001 0.00000 -0.00004 -0.00004 2.66381 R25 2.81224 -0.00001 0.00000 -0.00006 -0.00006 2.81218 R26 2.30646 0.00002 0.00000 0.00003 0.00003 2.30649 R27 2.81231 -0.00002 0.00000 -0.00012 -0.00012 2.81219 R28 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R29 2.66472 0.00001 0.00000 0.00003 0.00003 2.66475 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.06466 0.00000 0.00000 -0.00001 -0.00001 2.06465 A1 2.10273 0.00000 0.00000 -0.00001 -0.00001 2.10273 A2 2.08918 0.00000 0.00000 0.00001 0.00001 2.08918 A3 1.61879 0.00000 0.00000 -0.00016 -0.00016 1.61863 A4 1.44875 0.00000 0.00000 -0.00053 -0.00053 1.44822 A5 2.02209 0.00000 0.00000 0.00005 0.00005 2.02214 A6 1.41664 0.00000 0.00000 0.00011 0.00011 1.41675 A7 1.74134 0.00000 0.00000 0.00032 0.00031 1.74165 A8 2.20176 0.00000 0.00000 0.00034 0.00034 2.20210 A9 2.10298 -0.00001 0.00000 -0.00005 -0.00005 2.10292 A10 2.08898 0.00000 0.00000 0.00000 0.00000 2.08898 A11 1.61814 0.00000 0.00000 0.00023 0.00023 1.61837 A12 1.44715 0.00001 0.00000 0.00064 0.00064 1.44778 A13 2.02194 0.00001 0.00000 0.00008 0.00008 2.02202 A14 1.41772 -0.00001 0.00000 -0.00053 -0.00053 1.41719 A15 1.74228 0.00000 0.00000 -0.00019 -0.00019 1.74209 A16 2.20278 0.00000 0.00000 -0.00023 -0.00023 2.20255 A17 2.06152 -0.00001 0.00000 -0.00003 -0.00003 2.06149 A18 2.10778 0.00000 0.00000 0.00003 0.00003 2.10781 A19 2.10131 0.00000 0.00000 0.00001 0.00001 2.10131 A20 2.06156 0.00000 0.00000 -0.00002 -0.00002 2.06154 A21 2.10776 0.00000 0.00000 0.00001 0.00001 2.10777 A22 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A23 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A24 1.87311 0.00000 0.00000 0.00003 0.00003 1.87314 A25 1.98122 0.00000 0.00000 0.00002 0.00002 1.98124 A26 1.85497 0.00000 0.00000 0.00009 0.00009 1.85506 A27 1.92015 0.00000 0.00000 -0.00007 -0.00007 1.92008 A28 1.90531 -0.00001 0.00000 -0.00009 -0.00009 1.90522 A29 1.86523 0.00000 0.00000 -0.00003 -0.00003 1.86520 A30 1.98131 0.00000 0.00000 -0.00006 -0.00006 1.98126 A31 1.87289 0.00000 0.00000 0.00012 0.00012 1.87301 A32 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A33 1.90522 -0.00001 0.00000 -0.00009 -0.00009 1.90513 A34 1.92018 0.00000 0.00000 0.00002 0.00002 1.92019 A35 1.85513 0.00000 0.00000 0.00004 0.00004 1.85517 A36 1.86382 0.00000 0.00000 0.00000 0.00000 1.86382 A37 1.88347 0.00001 0.00000 0.00010 0.00010 1.88357 A38 1.53718 0.00000 0.00000 0.00124 0.00124 1.53843 A39 1.61227 0.00000 0.00000 0.00002 0.00002 1.61229 A40 1.55869 0.00000 0.00000 -0.00090 -0.00090 1.55779 A41 1.90329 -0.00001 0.00000 -0.00007 -0.00007 1.90322 A42 2.02627 0.00001 0.00000 0.00007 0.00007 2.02634 A43 2.35363 -0.00001 0.00000 0.00000 0.00000 2.35362 A44 1.53914 0.00000 0.00000 -0.00133 -0.00133 1.53781 A45 1.61193 0.00000 0.00000 -0.00002 -0.00002 1.61191 A46 1.55757 0.00000 0.00000 0.00114 0.00114 1.55871 A47 1.90334 -0.00001 0.00000 -0.00008 -0.00009 1.90325 A48 2.02626 0.00001 0.00000 0.00010 0.00010 2.02636 A49 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A50 1.73719 0.00001 0.00000 0.00041 0.00041 1.73760 A51 1.87525 0.00000 0.00000 0.00005 0.00005 1.87529 A52 1.56296 0.00001 0.00000 0.00075 0.00075 1.56371 A53 2.31613 0.00000 0.00000 0.00007 0.00007 2.31619 A54 1.30445 -0.00001 0.00000 -0.00073 -0.00073 1.30371 A55 1.86733 0.00000 0.00000 -0.00001 -0.00001 1.86732 A56 2.10182 -0.00001 0.00000 -0.00008 -0.00008 2.10173 A57 2.19851 0.00001 0.00000 0.00008 0.00008 2.19859 A58 1.73852 0.00000 0.00000 -0.00040 -0.00040 1.73812 A59 1.87510 0.00000 0.00000 -0.00009 -0.00010 1.87501 A60 1.56511 0.00000 0.00000 -0.00077 -0.00077 1.56434 A61 2.31598 0.00000 0.00000 -0.00003 -0.00003 2.31595 A62 1.30261 0.00000 0.00000 0.00058 0.00058 1.30319 A63 1.86719 0.00001 0.00000 0.00007 0.00007 1.86726 A64 2.10156 0.00000 0.00000 -0.00008 -0.00008 2.10148 A65 2.19887 0.00000 0.00000 0.00006 0.00007 2.19894 D1 -2.94911 0.00000 0.00000 0.00027 0.00027 -2.94884 D2 0.02345 0.00000 0.00000 0.00017 0.00017 0.02362 D3 0.59953 0.00000 0.00000 0.00013 0.00013 0.59966 D4 -2.71109 0.00000 0.00000 0.00003 0.00003 -2.71106 D5 -1.19616 0.00000 0.00000 -0.00014 -0.00014 -1.19631 D6 1.77640 0.00000 0.00000 -0.00024 -0.00024 1.77616 D7 -1.63273 0.00000 0.00000 0.00006 0.00006 -1.63267 D8 1.33983 0.00000 0.00000 -0.00004 -0.00004 1.33979 D9 -2.73644 -0.00001 0.00000 0.00017 0.00017 -2.73627 D10 1.53362 -0.00001 0.00000 0.00003 0.00003 1.53365 D11 -0.57325 0.00000 0.00000 0.00011 0.00011 -0.57314 D12 0.79404 0.00000 0.00000 0.00005 0.00005 0.79408 D13 -1.21909 -0.00001 0.00000 -0.00009 -0.00009 -1.21918 D14 2.95723 0.00000 0.00000 -0.00001 -0.00001 2.95722 D15 -1.01075 0.00000 0.00000 0.00017 0.00017 -1.01058 D16 -3.02388 0.00000 0.00000 0.00004 0.00004 -3.02384 D17 1.15244 0.00000 0.00000 0.00011 0.00011 1.15255 D18 -0.92002 0.00000 0.00000 -0.00034 -0.00034 -0.92036 D19 -2.93315 0.00000 0.00000 -0.00048 -0.00048 -2.93362 D20 1.24317 0.00000 0.00000 -0.00040 -0.00040 1.24277 D21 2.97787 0.00001 0.00000 0.00102 0.00102 2.97890 D22 1.03487 0.00000 0.00000 0.00114 0.00114 1.03601 D23 0.87001 0.00000 0.00000 0.00100 0.00100 0.87101 D24 -1.07300 0.00000 0.00000 0.00112 0.00112 -1.07188 D25 2.94931 0.00000 0.00000 -0.00011 -0.00011 2.94920 D26 -0.02319 0.00000 0.00000 -0.00014 -0.00014 -0.02333 D27 -0.59966 0.00000 0.00000 -0.00003 -0.00003 -0.59969 D28 2.71102 0.00000 0.00000 -0.00006 -0.00006 2.71096 D29 1.19671 0.00000 0.00000 -0.00011 -0.00011 1.19659 D30 -1.77580 0.00000 0.00000 -0.00014 -0.00014 -1.77594 D31 1.63274 0.00000 0.00000 0.00010 0.00010 1.63284 D32 -1.33976 0.00000 0.00000 0.00007 0.00007 -1.33969 D33 0.57429 0.00000 0.00000 0.00027 0.00027 0.57456 D34 -1.53237 0.00000 0.00000 0.00033 0.00033 -1.53204 D35 2.73760 0.00000 0.00000 0.00023 0.00023 2.73784 D36 -2.95642 0.00000 0.00000 0.00032 0.00032 -2.95610 D37 1.22010 0.00000 0.00000 0.00038 0.00038 1.22048 D38 -0.79310 0.00000 0.00000 0.00028 0.00028 -0.79283 D39 -1.15116 0.00000 0.00000 0.00011 0.00011 -1.15104 D40 3.02537 0.00000 0.00000 0.00018 0.00018 3.02554 D41 1.01216 0.00000 0.00000 0.00007 0.00007 1.01224 D42 -1.24040 -0.00001 0.00000 -0.00048 -0.00048 -1.24088 D43 2.93612 -0.00001 0.00000 -0.00041 -0.00041 2.93571 D44 0.92292 -0.00001 0.00000 -0.00052 -0.00052 0.92240 D45 -2.98010 0.00000 0.00000 0.00094 0.00094 -2.97916 D46 -1.03744 0.00000 0.00000 0.00110 0.00110 -1.03634 D47 -0.87244 0.00000 0.00000 0.00096 0.00096 -0.87148 D48 1.07023 0.00000 0.00000 0.00112 0.00112 1.07135 D49 -0.00012 0.00000 0.00000 -0.00017 -0.00017 -0.00030 D50 -2.97334 0.00000 0.00000 -0.00007 -0.00007 -2.97341 D51 2.97303 0.00000 0.00000 -0.00014 -0.00014 2.97289 D52 -0.00018 0.00000 0.00000 -0.00004 -0.00004 -0.00022 D53 0.74112 0.00000 0.00000 -0.00105 -0.00105 0.74007 D54 2.76564 0.00000 0.00000 -0.00095 -0.00095 2.76469 D55 -1.45698 0.00000 0.00000 -0.00104 -0.00104 -1.45803 D56 -0.00070 0.00000 0.00000 -0.00028 -0.00028 -0.00098 D57 2.08764 0.00000 0.00000 -0.00023 -0.00023 2.08741 D58 -2.16618 0.00000 0.00000 -0.00022 -0.00022 -2.16640 D59 2.16466 0.00000 0.00000 -0.00029 -0.00029 2.16437 D60 -2.03019 0.00000 0.00000 -0.00023 -0.00023 -2.03042 D61 -0.00082 0.00000 0.00000 -0.00023 -0.00023 -0.00105 D62 -2.08933 0.00000 0.00000 -0.00027 -0.00027 -2.08960 D63 -0.00098 0.00000 0.00000 -0.00022 -0.00022 -0.00120 D64 2.02838 0.00000 0.00000 -0.00021 -0.00021 2.02817 D65 1.83142 -0.00001 0.00000 0.00135 0.00135 1.83277 D66 -0.07101 0.00000 0.00000 0.00148 0.00148 -0.06952 D67 -2.42475 0.00000 0.00000 0.00144 0.00144 -2.42331 D68 -0.74004 0.00000 0.00000 -0.00085 -0.00085 -0.74089 D69 1.45822 0.00000 0.00000 -0.00093 -0.00093 1.45729 D70 -2.76440 0.00000 0.00000 -0.00100 -0.00100 -2.76541 D71 -1.83350 0.00001 0.00000 0.00137 0.00137 -1.83213 D72 0.06880 0.00000 0.00000 0.00134 0.00134 0.07014 D73 2.42265 0.00000 0.00000 0.00129 0.00129 2.42394 D74 1.61977 -0.00001 0.00000 0.00035 0.00035 1.62012 D75 0.01668 0.00000 0.00000 -0.00010 -0.00010 0.01659 D76 -3.12259 0.00000 0.00000 -0.00004 -0.00004 -3.12263 D77 -1.62004 0.00000 0.00000 0.00035 0.00035 -1.61969 D78 -0.01665 0.00000 0.00000 -0.00012 -0.00012 -0.01677 D79 3.12260 0.00000 0.00000 -0.00026 -0.00026 3.12234 D80 0.38906 0.00000 0.00000 -0.00082 -0.00082 0.38824 D81 0.79592 0.00000 0.00000 -0.00065 -0.00065 0.79527 D82 -1.55984 0.00000 0.00000 -0.00103 -0.00103 -1.56087 D83 2.05167 0.00000 0.00000 -0.00103 -0.00103 2.05064 D84 1.93860 0.00000 0.00000 0.00050 0.00050 1.93910 D85 2.34546 0.00000 0.00000 0.00067 0.00067 2.34613 D86 -0.01030 0.00000 0.00000 0.00029 0.00029 -0.01001 D87 -2.68197 0.00000 0.00000 0.00029 0.00029 -2.68169 D88 -1.20594 0.00000 0.00000 0.00043 0.00043 -1.20551 D89 -0.79908 0.00000 0.00000 0.00061 0.00061 -0.79847 D90 3.12835 0.00000 0.00000 0.00022 0.00022 3.12858 D91 0.45668 0.00000 0.00000 0.00022 0.00022 0.45690 D92 -0.38752 0.00000 0.00000 -0.00087 -0.00087 -0.38839 D93 -0.79477 0.00000 0.00000 -0.00077 -0.00077 -0.79554 D94 1.56170 0.00000 0.00000 -0.00111 -0.00111 1.56059 D95 -2.04974 0.00000 0.00000 -0.00099 -0.00099 -2.05073 D96 -1.93901 0.00000 0.00000 0.00055 0.00055 -1.93847 D97 -2.34626 0.00000 0.00000 0.00065 0.00065 -2.34561 D98 0.01021 0.00000 0.00000 0.00030 0.00030 0.01051 D99 2.68196 0.00000 0.00000 0.00043 0.00043 2.68238 D100 1.20554 0.00000 0.00000 0.00072 0.00072 1.20626 D101 0.79830 0.00000 0.00000 0.00082 0.00082 0.79912 D102 -3.12842 0.00000 0.00000 0.00048 0.00047 -3.12794 D103 -0.45667 0.00000 0.00000 0.00060 0.00060 -0.45607 D104 0.00143 0.00000 0.00000 -0.00129 -0.00129 0.00015 D105 -0.00397 0.00000 0.00000 -0.00191 -0.00191 -0.00588 D106 -1.85198 0.00000 0.00000 -0.00082 -0.00082 -1.85280 D107 1.79317 0.00000 0.00000 -0.00090 -0.00090 1.79227 D108 0.00840 0.00000 0.00000 -0.00194 -0.00194 0.00646 D109 0.00300 0.00000 0.00000 -0.00256 -0.00256 0.00044 D110 -1.84501 -0.00001 0.00000 -0.00148 -0.00148 -1.84649 D111 1.80015 0.00000 0.00000 -0.00156 -0.00156 1.79859 D112 1.85347 0.00000 0.00000 -0.00082 -0.00082 1.85265 D113 1.84806 0.00000 0.00000 -0.00144 -0.00144 1.84663 D114 0.00005 0.00000 0.00000 -0.00035 -0.00035 -0.00030 D115 -2.63798 0.00000 0.00000 -0.00043 -0.00043 -2.63841 D116 -1.79154 0.00000 0.00000 -0.00087 -0.00087 -1.79241 D117 -1.79694 0.00000 0.00000 -0.00149 -0.00149 -1.79843 D118 2.63823 0.00000 0.00000 -0.00041 -0.00041 2.63783 D119 0.00020 0.00000 0.00000 -0.00049 -0.00049 -0.00029 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-7.089761D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386426 1.355284 0.135837 2 6 0 1.386086 -1.355689 0.137357 3 6 0 2.320629 -0.699163 -0.662562 4 6 0 2.320917 0.697591 -0.663195 5 1 0 1.227578 2.441066 0.031939 6 1 0 1.226821 -2.441548 0.034915 7 1 0 2.927515 -1.255933 -1.390966 8 1 0 2.928200 1.253435 -1.391972 9 6 0 0.983595 0.761640 1.441484 10 1 0 -0.027053 1.146177 1.748329 11 1 0 1.711268 1.132078 2.217030 12 6 0 0.984120 -0.760410 1.442578 13 1 0 1.713009 -1.129144 2.217814 14 1 0 -0.025896 -1.145325 1.751023 15 8 0 -2.060581 0.000148 0.283427 16 6 0 -1.409691 -1.139969 -0.229976 17 6 0 -1.409965 1.139727 -0.231464 18 6 0 -0.278711 -0.705591 -1.094134 19 8 0 -1.869862 -2.218761 0.107919 20 6 0 -0.278706 0.704533 -1.094856 21 8 0 -1.870559 2.218849 0.104750 22 1 0 0.077810 -1.347741 -1.902996 23 1 0 0.077956 1.346156 -1.904061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710974 0.000000 3 C 2.393936 1.394370 0.000000 4 C 1.394377 2.393899 1.396753 0.000000 5 H 1.102247 3.801524 3.396782 2.172167 0.000000 6 H 3.801525 1.102247 2.172280 3.396851 4.882615 7 H 3.394781 2.172952 1.099489 2.171144 4.310713 8 H 2.172933 3.394774 2.171133 1.099487 2.515970 9 C 1.489765 2.519093 2.889397 2.494435 2.206086 10 H 2.154479 3.294166 3.837875 3.395533 2.489343 11 H 2.118185 3.258799 3.466528 2.975928 2.592687 12 C 2.519044 1.489811 2.494319 2.889130 3.506939 13 H 3.257863 2.118137 2.975005 3.465072 4.214272 14 H 3.294925 2.154499 3.395679 3.838271 4.169970 15 O 3.706755 3.706635 4.536401 4.536523 4.102842 16 C 3.765419 2.828045 3.781102 4.181117 4.455064 17 C 2.828635 3.765771 4.181470 3.781714 2.952879 18 C 2.921081 2.170425 2.634931 2.985413 3.665841 19 O 4.835080 3.368525 4.523609 5.163561 5.595882 20 C 2.170425 2.921369 2.985596 2.635227 2.560098 21 O 3.369668 4.835713 5.164264 4.524648 3.106949 22 H 3.629829 2.423776 2.643779 3.279027 4.406926 23 H 2.423502 3.630229 3.279364 2.644099 2.503708 6 7 8 9 10 6 H 0.000000 7 H 2.516183 0.000000 8 H 4.310870 2.509369 0.000000 9 C 3.506852 3.983993 3.471573 0.000000 10 H 4.168904 4.935056 4.313527 1.124025 0.000000 11 H 4.215106 4.494384 3.810583 1.126146 1.800455 12 C 2.206048 3.471498 3.983678 1.522050 2.179685 13 H 2.593035 3.809776 4.492653 2.170207 2.902640 14 H 2.488880 4.313579 4.935500 2.179772 2.291504 15 O 4.102517 5.409476 5.409771 3.344842 2.755822 16 C 2.952197 4.491402 5.088803 3.483922 3.324431 17 C 4.455236 5.088945 4.492147 2.944627 2.414967 18 C 2.560259 3.266629 3.769717 3.189912 3.401759 19 O 3.105545 5.117472 6.109601 4.336289 4.172493 20 C 3.666172 3.769743 3.267081 2.833669 2.888265 21 O 5.596243 6.110056 5.118621 3.472248 2.692673 22 H 2.504424 2.896795 3.892555 4.056535 4.422985 23 H 4.407519 3.892829 2.897365 3.514899 3.659368 11 12 13 14 15 11 H 0.000000 12 C 2.170261 0.000000 13 H 2.261223 1.126160 0.000000 14 H 2.901977 1.124024 1.800540 0.000000 15 O 4.387133 3.345486 4.388295 2.757878 0.000000 16 C 4.570604 2.944797 3.967751 2.416459 1.409648 17 C 3.967024 3.484907 4.571619 3.326765 1.409629 18 C 4.277949 2.834193 3.887845 2.890017 2.360254 19 O 5.338630 3.471789 4.298359 2.693004 2.233995 20 C 3.887336 3.190510 4.278210 3.403662 2.360275 21 O 4.297939 4.337621 5.340042 4.175005 2.233980 22 H 5.078612 3.515568 4.438776 3.661090 3.342149 23 H 4.438123 4.056938 5.078422 4.424693 3.342182 16 17 18 19 20 16 C 0.000000 17 C 2.279696 0.000000 18 C 1.488143 2.330050 0.000000 19 O 1.220542 3.406777 2.503273 0.000000 20 C 2.330092 1.488149 1.410124 3.538940 0.000000 21 O 3.406773 1.220529 3.538877 4.437612 2.503238 22 H 2.248293 3.345891 1.092576 2.931873 2.234283 23 H 3.346113 2.248134 2.234471 4.533288 1.092567 21 22 23 21 O 0.000000 22 H 4.532962 0.000000 23 H 2.931489 2.693897 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 -1.370102 -1.355872 0.134556 2 6 0 -1.370887 1.355102 0.134029 3 6 0 -2.306705 0.697583 -0.663582 4 6 0 -2.306413 -0.699170 -0.663160 5 1 0 -1.211003 -2.441666 0.031170 6 1 0 -1.212272 2.440949 0.030459 7 1 0 -2.915231 1.253552 -1.391229 8 1 0 -2.914874 -1.255817 -1.390339 9 6 0 -0.964989 -0.761074 1.438971 10 1 0 0.046411 -1.144960 1.744148 11 1 0 -1.691004 -1.131228 2.216206 12 6 0 -0.966145 0.760975 1.438918 13 1 0 -1.693684 1.129993 2.215286 14 1 0 0.044306 1.146543 1.745115 15 8 0 2.076620 0.000804 0.274444 16 6 0 1.424263 1.140263 -0.238557 17 6 0 1.425483 -1.139433 -0.238324 18 6 0 0.291792 0.704763 -1.100194 19 8 0 1.884639 2.219501 0.097630 20 6 0 0.292372 -0.705361 -1.099851 21 8 0 1.887176 -2.218110 0.097811 22 1 0 -0.066562 1.346154 -1.908848 23 1 0 -0.065590 -1.347743 -1.907880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200365 0.8809835 0.6754966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5697858530 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197511356E-01 A.U. after 19 cycles Convg = 0.3625D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008760 0.000008101 -0.000001417 2 6 0.000005322 0.000006472 0.000030680 3 6 0.000005807 -0.000013815 0.000006753 4 6 -0.000006943 0.000017402 0.000003881 5 1 0.000002076 0.000003855 0.000010198 6 1 0.000000180 0.000002466 -0.000009548 7 1 -0.000000188 0.000001421 0.000000235 8 1 -0.000002070 -0.000000323 -0.000003283 9 6 -0.000011030 0.000008031 -0.000012429 10 1 0.000010362 0.000023555 0.000015897 11 1 0.000008235 0.000002009 -0.000002326 12 6 -0.000000472 -0.000023598 -0.000036600 13 1 -0.000004056 -0.000009085 -0.000002214 14 1 0.000008041 -0.000009460 0.000003354 15 8 -0.000044469 -0.000013245 0.000009497 16 6 -0.000030846 0.000006250 0.000000368 17 6 -0.000009894 -0.000014091 -0.000002601 18 6 0.000029443 0.000020522 -0.000018786 19 8 0.000008558 0.000019244 0.000002377 20 6 0.000017665 -0.000021274 -0.000007779 21 8 -0.000004097 0.000009149 0.000015397 22 1 0.000004335 -0.000013990 0.000011267 23 1 0.000005280 -0.000009598 -0.000012920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044469 RMS 0.000013698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034122 RMS 0.000006261 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07812 0.00085 0.00293 0.00526 0.00848 Eigenvalues --- 0.01073 0.01232 0.01449 0.01849 0.01919 Eigenvalues --- 0.02157 0.02243 0.02393 0.02472 0.02780 Eigenvalues --- 0.02975 0.03134 0.03339 0.03739 0.04390 Eigenvalues --- 0.04546 0.04915 0.05788 0.05884 0.06608 Eigenvalues --- 0.06670 0.07859 0.08523 0.08741 0.10838 Eigenvalues --- 0.11062 0.11737 0.12508 0.14089 0.15554 Eigenvalues --- 0.15691 0.16515 0.17564 0.18086 0.18277 Eigenvalues --- 0.24076 0.25505 0.26244 0.26458 0.27660 Eigenvalues --- 0.28585 0.29069 0.29381 0.29438 0.29889 Eigenvalues --- 0.31182 0.31416 0.32092 0.33947 0.34063 Eigenvalues --- 0.36275 0.42287 0.45079 0.48023 0.50746 Eigenvalues --- 0.62522 0.94900 0.97193 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R10 1 0.39327 0.38169 0.19890 0.19665 0.17039 D115 D118 R5 D95 D99 1 -0.16104 0.15941 0.15919 0.14384 0.14254 RFO step: Lambda0=7.580417058D-10 Lambda=-7.28690979D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018615 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00001 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R4 4.10151 0.00000 0.00000 -0.00003 -0.00003 4.10148 R5 4.57975 0.00000 0.00000 0.00005 0.00005 4.57980 R6 2.63498 0.00000 0.00000 0.00000 0.00000 2.63498 R7 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08293 R8 2.81534 -0.00003 0.00000 -0.00011 -0.00011 2.81522 R9 4.10151 0.00000 0.00000 0.00003 0.00003 4.10154 R10 4.58027 0.00000 0.00000 -0.00023 -0.00023 4.58004 R11 2.63948 0.00001 0.00000 0.00002 0.00002 2.63950 R12 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 4.83788 0.00001 0.00000 -0.00002 -0.00002 4.83786 R15 4.83819 0.00000 0.00000 0.00000 0.00000 4.83819 R16 2.12410 0.00001 0.00000 0.00001 0.00001 2.12410 R17 2.12811 0.00000 0.00000 0.00002 0.00002 2.12812 R18 2.87626 0.00003 0.00000 0.00010 0.00010 2.87636 R19 4.56363 0.00001 0.00000 0.00073 0.00073 4.56435 R20 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12813 R21 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 R22 4.56645 0.00000 0.00000 -0.00028 -0.00028 4.56616 R23 2.66385 0.00000 0.00000 -0.00001 -0.00001 2.66384 R24 2.66381 0.00001 0.00000 0.00002 0.00002 2.66383 R25 2.81218 0.00003 0.00000 0.00009 0.00009 2.81227 R26 2.30649 -0.00002 0.00000 -0.00003 -0.00003 2.30646 R27 2.81219 0.00003 0.00000 0.00012 0.00012 2.81232 R28 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R29 2.66475 -0.00001 0.00000 -0.00006 -0.00006 2.66469 R30 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R31 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 A1 2.10273 0.00000 0.00000 0.00003 0.00003 2.10276 A2 2.08918 0.00000 0.00000 -0.00004 -0.00004 2.08914 A3 1.61863 0.00000 0.00000 -0.00006 -0.00006 1.61856 A4 1.44822 0.00000 0.00000 -0.00020 -0.00020 1.44802 A5 2.02214 -0.00001 0.00000 -0.00001 -0.00001 2.02213 A6 1.41675 0.00001 0.00000 0.00013 0.00013 1.41688 A7 1.74165 0.00000 0.00000 0.00009 0.00009 1.74175 A8 2.20210 0.00000 0.00000 0.00012 0.00012 2.20222 A9 2.10292 0.00000 0.00000 -0.00002 -0.00002 2.10290 A10 2.08898 0.00000 0.00000 0.00001 0.00001 2.08899 A11 1.61837 0.00000 0.00000 0.00010 0.00010 1.61847 A12 1.44778 0.00000 0.00000 0.00023 0.00023 1.44801 A13 2.02202 0.00000 0.00000 0.00002 0.00002 2.02204 A14 1.41719 0.00000 0.00000 -0.00016 -0.00016 1.41704 A15 1.74209 0.00000 0.00000 -0.00012 -0.00012 1.74197 A16 2.20255 0.00000 0.00000 -0.00013 -0.00013 2.20242 A17 2.06149 0.00000 0.00000 0.00002 0.00002 2.06152 A18 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A19 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A20 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06152 A21 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A22 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A23 1.92416 0.00000 0.00000 -0.00002 -0.00002 1.92413 A24 1.87314 0.00000 0.00000 -0.00008 -0.00008 1.87307 A25 1.98124 -0.00001 0.00000 0.00001 0.00001 1.98125 A26 1.85506 0.00000 0.00000 0.00001 0.00001 1.85507 A27 1.92008 0.00000 0.00000 0.00006 0.00006 1.92013 A28 1.90522 0.00001 0.00000 0.00002 0.00002 1.90524 A29 1.86520 0.00000 0.00000 -0.00014 -0.00014 1.86507 A30 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98124 A31 1.87301 -0.00001 0.00000 -0.00006 -0.00006 1.87296 A32 1.92413 0.00000 0.00000 0.00000 0.00000 1.92412 A33 1.90513 0.00001 0.00000 0.00007 0.00007 1.90521 A34 1.92019 0.00000 0.00000 0.00005 0.00005 1.92025 A35 1.85517 0.00000 0.00000 -0.00006 -0.00006 1.85512 A36 1.86382 0.00000 0.00000 0.00014 0.00014 1.86397 A37 1.88357 -0.00002 0.00000 -0.00011 -0.00011 1.88347 A38 1.53843 0.00001 0.00000 0.00042 0.00042 1.53885 A39 1.61229 -0.00001 0.00000 -0.00014 -0.00014 1.61215 A40 1.55779 0.00000 0.00000 -0.00023 -0.00023 1.55756 A41 1.90322 0.00002 0.00000 0.00010 0.00010 1.90332 A42 2.02634 -0.00001 0.00000 -0.00008 -0.00008 2.02626 A43 2.35362 0.00000 0.00000 -0.00002 -0.00002 2.35360 A44 1.53781 0.00001 0.00000 -0.00015 -0.00015 1.53765 A45 1.61191 -0.00001 0.00000 -0.00010 -0.00010 1.61181 A46 1.55871 0.00000 0.00000 0.00020 0.00020 1.55890 A47 1.90325 0.00001 0.00000 0.00006 0.00006 1.90331 A48 2.02636 -0.00001 0.00000 -0.00005 -0.00005 2.02631 A49 2.35357 0.00000 0.00000 -0.00001 -0.00001 2.35356 A50 1.73760 0.00000 0.00000 0.00024 0.00024 1.73784 A51 1.87529 0.00000 0.00000 0.00001 0.00001 1.87530 A52 1.56371 0.00001 0.00000 0.00034 0.00034 1.56405 A53 2.31619 0.00000 0.00000 0.00001 0.00001 2.31620 A54 1.30371 -0.00001 0.00000 -0.00026 -0.00026 1.30346 A55 1.86732 -0.00001 0.00000 -0.00004 -0.00004 1.86727 A56 2.10173 0.00000 0.00000 -0.00006 -0.00006 2.10168 A57 2.19859 0.00001 0.00000 0.00006 0.00006 2.19865 A58 1.73812 0.00000 0.00000 -0.00005 -0.00005 1.73807 A59 1.87501 0.00000 0.00000 0.00002 0.00002 1.87502 A60 1.56434 0.00000 0.00000 -0.00017 -0.00017 1.56417 A61 2.31595 0.00000 0.00000 0.00002 0.00002 2.31597 A62 1.30319 0.00000 0.00000 0.00016 0.00016 1.30334 A63 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A64 2.10148 0.00001 0.00000 0.00005 0.00005 2.10153 A65 2.19894 -0.00001 0.00000 -0.00004 -0.00004 2.19890 D1 -2.94884 0.00000 0.00000 -0.00003 -0.00003 -2.94887 D2 0.02362 0.00000 0.00000 -0.00008 -0.00008 0.02354 D3 0.59966 0.00000 0.00000 0.00000 0.00000 0.59966 D4 -2.71106 0.00000 0.00000 -0.00005 -0.00005 -2.71111 D5 -1.19631 0.00000 0.00000 -0.00006 -0.00006 -1.19637 D6 1.77616 0.00000 0.00000 -0.00011 -0.00011 1.77604 D7 -1.63267 0.00000 0.00000 -0.00001 -0.00001 -1.63268 D8 1.33979 0.00000 0.00000 -0.00006 -0.00006 1.33973 D9 -2.73627 0.00000 0.00000 -0.00018 -0.00018 -2.73645 D10 1.53365 0.00000 0.00000 -0.00014 -0.00014 1.53351 D11 -0.57314 0.00000 0.00000 -0.00012 -0.00012 -0.57326 D12 0.79408 0.00000 0.00000 -0.00016 -0.00016 0.79392 D13 -1.21918 0.00000 0.00000 -0.00012 -0.00012 -1.21930 D14 2.95722 0.00000 0.00000 -0.00010 -0.00010 2.95712 D15 -1.01058 -0.00001 0.00000 -0.00021 -0.00021 -1.01079 D16 -3.02384 0.00000 0.00000 -0.00017 -0.00017 -3.02401 D17 1.15255 0.00000 0.00000 -0.00015 -0.00015 1.15241 D18 -0.92036 -0.00001 0.00000 -0.00041 -0.00041 -0.92077 D19 -2.93362 0.00000 0.00000 -0.00037 -0.00037 -2.93399 D20 1.24277 -0.00001 0.00000 -0.00035 -0.00035 1.24243 D21 2.97890 0.00000 0.00000 0.00028 0.00028 2.97918 D22 1.03601 0.00000 0.00000 0.00031 0.00031 1.03632 D23 0.87101 0.00000 0.00000 0.00032 0.00032 0.87134 D24 -1.07188 0.00000 0.00000 0.00036 0.00036 -1.07152 D25 2.94920 -0.00001 0.00000 -0.00008 -0.00008 2.94913 D26 -0.02333 0.00000 0.00000 0.00000 0.00000 -0.02333 D27 -0.59969 0.00000 0.00000 -0.00004 -0.00004 -0.59973 D28 2.71096 0.00000 0.00000 0.00004 0.00004 2.71099 D29 1.19659 0.00000 0.00000 -0.00012 -0.00012 1.19647 D30 -1.77594 0.00000 0.00000 -0.00005 -0.00005 -1.77599 D31 1.63284 0.00000 0.00000 -0.00004 -0.00004 1.63279 D32 -1.33969 0.00000 0.00000 0.00003 0.00003 -1.33966 D33 0.57456 0.00000 0.00000 -0.00009 -0.00009 0.57447 D34 -1.53204 0.00000 0.00000 -0.00013 -0.00013 -1.53217 D35 2.73784 0.00000 0.00000 -0.00003 -0.00003 2.73780 D36 -2.95610 0.00000 0.00000 -0.00006 -0.00006 -2.95617 D37 1.22048 0.00000 0.00000 -0.00011 -0.00011 1.22037 D38 -0.79283 0.00000 0.00000 -0.00001 -0.00001 -0.79283 D39 -1.15104 0.00000 0.00000 -0.00014 -0.00014 -1.15118 D40 3.02554 0.00000 0.00000 -0.00018 -0.00018 3.02536 D41 1.01224 0.00000 0.00000 -0.00008 -0.00008 1.01216 D42 -1.24088 0.00000 0.00000 -0.00034 -0.00034 -1.24122 D43 2.93571 -0.00001 0.00000 -0.00038 -0.00038 2.93532 D44 0.92240 0.00000 0.00000 -0.00028 -0.00028 0.92212 D45 -2.97916 0.00000 0.00000 0.00029 0.00029 -2.97887 D46 -1.03634 0.00000 0.00000 0.00035 0.00035 -1.03599 D47 -0.87148 0.00000 0.00000 0.00031 0.00031 -0.87117 D48 1.07135 0.00000 0.00000 0.00036 0.00036 1.07171 D49 -0.00030 0.00000 0.00000 0.00006 0.00006 -0.00024 D50 -2.97341 0.00000 0.00000 0.00011 0.00011 -2.97330 D51 2.97289 0.00000 0.00000 -0.00001 -0.00001 2.97288 D52 -0.00022 0.00000 0.00000 0.00004 0.00004 -0.00019 D53 0.74007 0.00001 0.00000 -0.00006 -0.00006 0.74001 D54 2.76469 0.00000 0.00000 -0.00015 -0.00015 2.76454 D55 -1.45803 0.00001 0.00000 -0.00009 -0.00009 -1.45812 D56 -0.00098 0.00000 0.00000 0.00015 0.00015 -0.00083 D57 2.08741 0.00000 0.00000 0.00012 0.00012 2.08754 D58 -2.16640 0.00000 0.00000 0.00013 0.00013 -2.16627 D59 2.16437 0.00001 0.00000 0.00017 0.00017 2.16454 D60 -2.03042 0.00000 0.00000 0.00014 0.00014 -2.03028 D61 -0.00105 0.00000 0.00000 0.00015 0.00015 -0.00090 D62 -2.08960 0.00001 0.00000 0.00023 0.00023 -2.08937 D63 -0.00120 0.00000 0.00000 0.00020 0.00020 -0.00100 D64 2.02817 0.00000 0.00000 0.00020 0.00020 2.02837 D65 1.83277 0.00001 0.00000 0.00025 0.00025 1.83303 D66 -0.06952 0.00000 0.00000 0.00019 0.00019 -0.06933 D67 -2.42331 0.00000 0.00000 0.00019 0.00019 -2.42311 D68 -0.74089 -0.00001 0.00000 -0.00027 -0.00027 -0.74116 D69 1.45729 0.00000 0.00000 -0.00025 -0.00025 1.45704 D70 -2.76541 0.00000 0.00000 -0.00017 -0.00017 -2.76557 D71 -1.83213 -0.00001 0.00000 0.00029 0.00029 -1.83184 D72 0.07014 0.00001 0.00000 0.00041 0.00041 0.07055 D73 2.42394 0.00000 0.00000 0.00037 0.00037 2.42431 D74 1.62012 -0.00001 0.00000 -0.00004 -0.00004 1.62008 D75 0.01659 0.00000 0.00000 -0.00003 -0.00003 0.01655 D76 -3.12263 0.00000 0.00000 -0.00008 -0.00008 -3.12271 D77 -1.61969 0.00000 0.00000 0.00017 0.00017 -1.61952 D78 -0.01677 0.00000 0.00000 0.00001 0.00001 -0.01677 D79 3.12234 0.00000 0.00000 0.00002 0.00002 3.12237 D80 0.38824 -0.00001 0.00000 -0.00026 -0.00026 0.38797 D81 0.79527 -0.00001 0.00000 -0.00021 -0.00021 0.79506 D82 -1.56087 -0.00001 0.00000 -0.00036 -0.00036 -1.56122 D83 2.05064 -0.00001 0.00000 -0.00029 -0.00029 2.05034 D84 1.93910 0.00000 0.00000 0.00014 0.00014 1.93924 D85 2.34613 0.00000 0.00000 0.00019 0.00019 2.34632 D86 -0.01001 0.00000 0.00000 0.00005 0.00005 -0.00996 D87 -2.68169 0.00000 0.00000 0.00011 0.00011 -2.68158 D88 -1.20551 0.00000 0.00000 0.00020 0.00020 -1.20530 D89 -0.79847 0.00000 0.00000 0.00025 0.00025 -0.79822 D90 3.12858 0.00000 0.00000 0.00011 0.00011 3.12868 D91 0.45690 0.00000 0.00000 0.00017 0.00017 0.45707 D92 -0.38839 0.00000 0.00000 -0.00016 -0.00016 -0.38856 D93 -0.79554 0.00000 0.00000 -0.00011 -0.00011 -0.79565 D94 1.56059 0.00001 0.00000 -0.00017 -0.00017 1.56042 D95 -2.05073 0.00000 0.00000 -0.00019 -0.00019 -2.05091 D96 -1.93847 -0.00001 0.00000 0.00003 0.00003 -1.93844 D97 -2.34561 0.00000 0.00000 0.00008 0.00008 -2.34553 D98 0.01051 0.00000 0.00000 0.00002 0.00002 0.01054 D99 2.68238 -0.00001 0.00000 0.00001 0.00001 2.68239 D100 1.20626 0.00000 0.00000 0.00001 0.00001 1.20627 D101 0.79912 0.00000 0.00000 0.00006 0.00006 0.79918 D102 -3.12794 0.00000 0.00000 0.00001 0.00001 -3.12794 D103 -0.45607 -0.00001 0.00000 -0.00001 -0.00001 -0.45608 D104 0.00015 0.00000 0.00000 -0.00036 -0.00036 -0.00021 D105 -0.00588 0.00000 0.00000 -0.00055 -0.00055 -0.00643 D106 -1.85280 0.00000 0.00000 -0.00030 -0.00030 -1.85310 D107 1.79227 0.00000 0.00000 -0.00031 -0.00031 1.79196 D108 0.00646 0.00000 0.00000 -0.00056 -0.00056 0.00590 D109 0.00044 0.00000 0.00000 -0.00076 -0.00076 -0.00032 D110 -1.84649 0.00000 0.00000 -0.00051 -0.00051 -1.84699 D111 1.79859 0.00000 0.00000 -0.00052 -0.00052 1.79807 D112 1.85265 0.00000 0.00000 -0.00010 -0.00010 1.85255 D113 1.84663 0.00000 0.00000 -0.00030 -0.00030 1.84633 D114 -0.00030 0.00000 0.00000 -0.00004 -0.00004 -0.00034 D115 -2.63841 0.00000 0.00000 -0.00005 -0.00005 -2.63847 D116 -1.79241 0.00000 0.00000 -0.00021 -0.00021 -1.79262 D117 -1.79843 0.00000 0.00000 -0.00040 -0.00040 -1.79884 D118 2.63783 0.00000 0.00000 -0.00015 -0.00015 2.63768 D119 -0.00029 0.00000 0.00000 -0.00016 -0.00016 -0.00045 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-3.605635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,20) 2.1704 -DE/DX = 0.0 ! ! R5 R(1,23) 2.4235 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1022 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R9 R(2,18) 2.1704 -DE/DX = 0.0 ! ! R10 R(2,22) 2.4238 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,20) 2.5601 -DE/DX = 0.0 ! ! R15 R(6,18) 2.5603 -DE/DX = 0.0 ! ! R16 R(9,10) 1.124 -DE/DX = 0.0 ! ! R17 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R19 R(10,17) 2.415 -DE/DX = 0.0 ! ! R20 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R21 R(12,14) 1.124 -DE/DX = 0.0 ! ! R22 R(14,16) 2.4165 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4096 -DE/DX = 0.0 ! ! R24 R(15,17) 1.4096 -DE/DX = 0.0 ! ! R25 R(16,18) 1.4881 -DE/DX = 0.0 ! ! R26 R(16,19) 1.2205 -DE/DX = 0.0 ! ! R27 R(17,20) 1.4881 -DE/DX = 0.0 ! ! R28 R(17,21) 1.2205 -DE/DX = 0.0 ! ! R29 R(18,20) 1.4101 -DE/DX = 0.0 ! ! R30 R(18,22) 1.0926 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4773 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.7015 -DE/DX = 0.0 ! ! A3 A(4,1,20) 92.7404 -DE/DX = 0.0 ! ! A4 A(4,1,23) 82.9767 -DE/DX = 0.0 ! ! A5 A(5,1,9) 115.8599 -DE/DX = 0.0 ! ! A6 A(5,1,23) 81.1738 -DE/DX = 0.0 ! ! A7 A(9,1,20) 99.7894 -DE/DX = 0.0 ! ! A8 A(9,1,23) 126.171 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.4885 -DE/DX = 0.0 ! ! A10 A(3,2,12) 119.6895 -DE/DX = 0.0 ! ! A11 A(3,2,18) 92.7258 -DE/DX = 0.0 ! ! A12 A(3,2,22) 82.9518 -DE/DX = 0.0 ! ! A13 A(6,2,12) 115.8531 -DE/DX = 0.0 ! ! A14 A(6,2,22) 81.1993 -DE/DX = 0.0 ! ! A15 A(12,2,18) 99.8145 -DE/DX = 0.0 ! ! A16 A(12,2,22) 126.1968 -DE/DX = 0.0 ! ! A17 A(2,3,4) 118.1148 -DE/DX = 0.0 ! ! A18 A(2,3,7) 120.7687 -DE/DX = 0.0 ! ! A19 A(4,3,7) 120.3962 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.1173 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.7664 -DE/DX = 0.0 ! ! A22 A(3,4,8) 120.3953 -DE/DX = 0.0 ! ! A23 A(1,9,10) 110.246 -DE/DX = 0.0 ! ! A24 A(1,9,11) 107.3232 -DE/DX = 0.0 ! ! A25 A(1,9,12) 113.5168 -DE/DX = 0.0 ! ! A26 A(10,9,11) 106.2872 -DE/DX = 0.0 ! ! A27 A(10,9,12) 110.0122 -DE/DX = 0.0 ! ! A28 A(11,9,12) 109.1611 -DE/DX = 0.0 ! ! A29 A(9,10,17) 106.8683 -DE/DX = 0.0 ! ! A30 A(2,12,9) 113.5176 -DE/DX = 0.0 ! ! A31 A(2,12,13) 107.3157 -DE/DX = 0.0 ! ! A32 A(2,12,14) 110.2444 -DE/DX = 0.0 ! ! A33 A(9,12,13) 109.1562 -DE/DX = 0.0 ! ! A34 A(9,12,14) 110.019 -DE/DX = 0.0 ! ! A35 A(13,12,14) 106.2936 -DE/DX = 0.0 ! ! A36 A(12,14,16) 106.7891 -DE/DX = 0.0 ! ! A37 A(16,15,17) 107.9208 -DE/DX = 0.0 ! ! A38 A(14,16,15) 88.1453 -DE/DX = 0.0 ! ! A39 A(14,16,18) 92.3775 -DE/DX = 0.0 ! ! A40 A(14,16,19) 89.2547 -DE/DX = 0.0 ! ! A41 A(15,16,18) 109.0462 -DE/DX = 0.0 ! ! A42 A(15,16,19) 116.1008 -DE/DX = 0.0 ! ! A43 A(18,16,19) 134.8528 -DE/DX = 0.0 ! ! A44 A(10,17,15) 88.1099 -DE/DX = 0.0 ! ! A45 A(10,17,20) 92.3556 -DE/DX = 0.0 ! ! A46 A(10,17,21) 89.3073 -DE/DX = 0.0 ! ! A47 A(15,17,20) 109.0483 -DE/DX = 0.0 ! ! A48 A(15,17,21) 116.1018 -DE/DX = 0.0 ! ! A49 A(20,17,21) 134.8496 -DE/DX = 0.0 ! ! A50 A(2,18,16) 99.5571 -DE/DX = 0.0 ! ! A51 A(2,18,20) 107.4464 -DE/DX = 0.0 ! ! A52 A(6,18,16) 89.5938 -DE/DX = 0.0 ! ! A53 A(6,18,20) 132.7081 -DE/DX = 0.0 ! ! A54 A(6,18,22) 74.6973 -DE/DX = 0.0 ! ! A55 A(16,18,20) 106.9893 -DE/DX = 0.0 ! ! A56 A(16,18,22) 120.4205 -DE/DX = 0.0 ! ! A57 A(20,18,22) 125.9699 -DE/DX = 0.0 ! ! A58 A(1,20,17) 99.5869 -DE/DX = 0.0 ! ! A59 A(1,20,18) 107.4299 -DE/DX = 0.0 ! ! A60 A(5,20,17) 89.6301 -DE/DX = 0.0 ! ! A61 A(5,20,18) 132.6941 -DE/DX = 0.0 ! ! A62 A(5,20,23) 74.667 -DE/DX = 0.0 ! ! A63 A(17,20,18) 106.9861 -DE/DX = 0.0 ! ! A64 A(17,20,23) 120.406 -DE/DX = 0.0 ! ! A65 A(18,20,23) 125.9899 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -168.956 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.3535 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 34.358 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -155.3325 -DE/DX = 0.0 ! ! D5 D(20,1,4,3) -68.5432 -DE/DX = 0.0 ! ! D6 D(20,1,4,8) 101.7663 -DE/DX = 0.0 ! ! D7 D(23,1,4,3) -93.5451 -DE/DX = 0.0 ! ! D8 D(23,1,4,8) 76.7644 -DE/DX = 0.0 ! ! D9 D(4,1,9,10) -156.7767 -DE/DX = 0.0 ! ! D10 D(4,1,9,11) 87.8718 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -32.8383 -DE/DX = 0.0 ! ! D12 D(5,1,9,10) 45.4976 -DE/DX = 0.0 ! ! D13 D(5,1,9,11) -69.8538 -DE/DX = 0.0 ! ! D14 D(5,1,9,12) 169.436 -DE/DX = 0.0 ! ! D15 D(20,1,9,10) -57.9019 -DE/DX = 0.0 ! ! D16 D(20,1,9,11) -173.2534 -DE/DX = 0.0 ! ! D17 D(20,1,9,12) 66.0365 -DE/DX = 0.0 ! ! D18 D(23,1,9,10) -52.7327 -DE/DX = 0.0 ! ! D19 D(23,1,9,11) -168.0841 -DE/DX = 0.0 ! ! D20 D(23,1,9,12) 71.2057 -DE/DX = 0.0 ! ! D21 D(4,1,20,17) 170.6782 -DE/DX = 0.0 ! ! D22 D(4,1,20,18) 59.3589 -DE/DX = 0.0 ! ! D23 D(9,1,20,17) 49.9053 -DE/DX = 0.0 ! ! D24 D(9,1,20,18) -61.414 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 168.977 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.3365 -DE/DX = 0.0 ! ! D27 D(12,2,3,4) -34.36 -DE/DX = 0.0 ! ! D28 D(12,2,3,7) 155.3265 -DE/DX = 0.0 ! ! D29 D(18,2,3,4) 68.5597 -DE/DX = 0.0 ! ! D30 D(18,2,3,7) -101.7538 -DE/DX = 0.0 ! ! D31 D(22,2,3,4) 93.5548 -DE/DX = 0.0 ! ! D32 D(22,2,3,7) -76.7588 -DE/DX = 0.0 ! ! D33 D(3,2,12,9) 32.9198 -DE/DX = 0.0 ! ! D34 D(3,2,12,13) -87.7795 -DE/DX = 0.0 ! ! D35 D(3,2,12,14) 156.8665 -DE/DX = 0.0 ! ! D36 D(6,2,12,9) -169.3723 -DE/DX = 0.0 ! ! D37 D(6,2,12,13) 69.9284 -DE/DX = 0.0 ! ! D38 D(6,2,12,14) -45.4256 -DE/DX = 0.0 ! ! D39 D(18,2,12,9) -65.9498 -DE/DX = 0.0 ! ! D40 D(18,2,12,13) 173.3509 -DE/DX = 0.0 ! ! D41 D(18,2,12,14) 57.9969 -DE/DX = 0.0 ! ! D42 D(22,2,12,9) -71.0971 -DE/DX = 0.0 ! ! D43 D(22,2,12,13) 168.2036 -DE/DX = 0.0 ! ! D44 D(22,2,12,14) 52.8496 -DE/DX = 0.0 ! ! D45 D(3,2,18,16) -170.6933 -DE/DX = 0.0 ! ! D46 D(3,2,18,20) -59.3776 -DE/DX = 0.0 ! ! D47 D(12,2,18,16) -49.9321 -DE/DX = 0.0 ! ! D48 D(12,2,18,20) 61.3836 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.017 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.3639 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.3341 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0128 -DE/DX = 0.0 ! ! D53 D(1,9,10,17) 42.4029 -DE/DX = 0.0 ! ! D54 D(11,9,10,17) 158.4051 -DE/DX = 0.0 ! ! D55 D(12,9,10,17) -83.5388 -DE/DX = 0.0 ! ! D56 D(1,9,12,2) -0.0564 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) 119.6 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) -124.1256 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 124.0091 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -116.3345 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0601 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -119.7252 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0688 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 116.2056 -DE/DX = 0.0 ! ! D65 D(9,10,17,15) 105.0101 -DE/DX = 0.0 ! ! D66 D(9,10,17,20) -3.9834 -DE/DX = 0.0 ! ! D67 D(9,10,17,21) -138.8452 -DE/DX = 0.0 ! ! D68 D(2,12,14,16) -42.4499 -DE/DX = 0.0 ! ! D69 D(9,12,14,16) 83.4964 -DE/DX = 0.0 ! ! D70 D(13,12,14,16) -158.4461 -DE/DX = 0.0 ! ! D71 D(12,14,16,15) -104.9735 -DE/DX = 0.0 ! ! D72 D(12,14,16,18) 4.0187 -DE/DX = 0.0 ! ! D73 D(12,14,16,19) 138.8817 -DE/DX = 0.0 ! ! D74 D(17,15,16,14) 92.8259 -DE/DX = 0.0 ! ! D75 D(17,15,16,18) 0.9503 -DE/DX = 0.0 ! ! D76 D(17,15,16,19) -178.9137 -DE/DX = 0.0 ! ! D77 D(16,15,17,10) -92.8012 -DE/DX = 0.0 ! ! D78 D(16,15,17,20) -0.961 -DE/DX = 0.0 ! ! D79 D(16,15,17,21) 178.8972 -DE/DX = 0.0 ! ! D80 D(14,16,18,2) 22.2443 -DE/DX = 0.0 ! ! D81 D(14,16,18,6) 45.5655 -DE/DX = 0.0 ! ! D82 D(14,16,18,20) -89.4311 -DE/DX = 0.0 ! ! D83 D(14,16,18,22) 117.4929 -DE/DX = 0.0 ! ! D84 D(15,16,18,2) 111.102 -DE/DX = 0.0 ! ! D85 D(15,16,18,6) 134.4233 -DE/DX = 0.0 ! ! D86 D(15,16,18,20) -0.5734 -DE/DX = 0.0 ! ! D87 D(15,16,18,22) -153.6494 -DE/DX = 0.0 ! ! D88 D(19,16,18,2) -69.0704 -DE/DX = 0.0 ! ! D89 D(19,16,18,6) -45.7491 -DE/DX = 0.0 ! ! D90 D(19,16,18,20) 179.2542 -DE/DX = 0.0 ! ! D91 D(19,16,18,22) 26.1783 -DE/DX = 0.0 ! ! D92 D(10,17,20,1) -22.2532 -DE/DX = 0.0 ! ! D93 D(10,17,20,5) -45.5808 -DE/DX = 0.0 ! ! D94 D(10,17,20,18) 89.4151 -DE/DX = 0.0 ! ! D95 D(10,17,20,23) -117.4979 -DE/DX = 0.0 ! ! D96 D(15,17,20,1) -111.0659 -DE/DX = 0.0 ! ! D97 D(15,17,20,5) -134.3936 -DE/DX = 0.0 ! ! D98 D(15,17,20,18) 0.6024 -DE/DX = 0.0 ! ! D99 D(15,17,20,23) 153.6893 -DE/DX = 0.0 ! ! D100 D(21,17,20,1) 69.1137 -DE/DX = 0.0 ! ! D101 D(21,17,20,5) 45.7861 -DE/DX = 0.0 ! ! D102 D(21,17,20,18) -179.218 -DE/DX = 0.0 ! ! D103 D(21,17,20,23) -26.1311 -DE/DX = 0.0 ! ! D104 D(2,18,20,1) 0.0084 -DE/DX = 0.0 ! ! D105 D(2,18,20,5) -0.3368 -DE/DX = 0.0 ! ! D106 D(2,18,20,17) -106.1578 -DE/DX = 0.0 ! ! D107 D(2,18,20,23) 102.6896 -DE/DX = 0.0 ! ! D108 D(6,18,20,1) 0.3703 -DE/DX = 0.0 ! ! D109 D(6,18,20,5) 0.0251 -DE/DX = 0.0 ! ! D110 D(6,18,20,17) -105.7959 -DE/DX = 0.0 ! ! D111 D(6,18,20,23) 103.0515 -DE/DX = 0.0 ! ! D112 D(16,18,20,1) 106.149 -DE/DX = 0.0 ! ! D113 D(16,18,20,5) 105.8038 -DE/DX = 0.0 ! ! D114 D(16,18,20,17) -0.0171 -DE/DX = 0.0 ! ! D115 D(16,18,20,23) -151.1698 -DE/DX = 0.0 ! ! D116 D(22,18,20,1) -102.6975 -DE/DX = 0.0 ! ! D117 D(22,18,20,5) -103.0427 -DE/DX = 0.0 ! ! D118 D(22,18,20,17) 151.1363 -DE/DX = 0.0 ! ! D119 D(22,18,20,23) -0.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386426 1.355284 0.135837 2 6 0 1.386086 -1.355689 0.137357 3 6 0 2.320629 -0.699163 -0.662562 4 6 0 2.320917 0.697591 -0.663195 5 1 0 1.227578 2.441066 0.031939 6 1 0 1.226821 -2.441548 0.034915 7 1 0 2.927515 -1.255933 -1.390966 8 1 0 2.928200 1.253435 -1.391972 9 6 0 0.983595 0.761640 1.441484 10 1 0 -0.027053 1.146177 1.748329 11 1 0 1.711268 1.132078 2.217030 12 6 0 0.984120 -0.760410 1.442578 13 1 0 1.713009 -1.129144 2.217814 14 1 0 -0.025896 -1.145325 1.751023 15 8 0 -2.060581 0.000148 0.283427 16 6 0 -1.409691 -1.139969 -0.229976 17 6 0 -1.409965 1.139727 -0.231464 18 6 0 -0.278711 -0.705591 -1.094134 19 8 0 -1.869862 -2.218761 0.107919 20 6 0 -0.278706 0.704533 -1.094856 21 8 0 -1.870559 2.218849 0.104750 22 1 0 0.077810 -1.347741 -1.902996 23 1 0 0.077956 1.346156 -1.904061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710974 0.000000 3 C 2.393936 1.394370 0.000000 4 C 1.394377 2.393899 1.396753 0.000000 5 H 1.102247 3.801524 3.396782 2.172167 0.000000 6 H 3.801525 1.102247 2.172280 3.396851 4.882615 7 H 3.394781 2.172952 1.099489 2.171144 4.310713 8 H 2.172933 3.394774 2.171133 1.099487 2.515970 9 C 1.489765 2.519093 2.889397 2.494435 2.206086 10 H 2.154479 3.294166 3.837875 3.395533 2.489343 11 H 2.118185 3.258799 3.466528 2.975928 2.592687 12 C 2.519044 1.489811 2.494319 2.889130 3.506939 13 H 3.257863 2.118137 2.975005 3.465072 4.214272 14 H 3.294925 2.154499 3.395679 3.838271 4.169970 15 O 3.706755 3.706635 4.536401 4.536523 4.102842 16 C 3.765419 2.828045 3.781102 4.181117 4.455064 17 C 2.828635 3.765771 4.181470 3.781714 2.952879 18 C 2.921081 2.170425 2.634931 2.985413 3.665841 19 O 4.835080 3.368525 4.523609 5.163561 5.595882 20 C 2.170425 2.921369 2.985596 2.635227 2.560098 21 O 3.369668 4.835713 5.164264 4.524648 3.106949 22 H 3.629829 2.423776 2.643779 3.279027 4.406926 23 H 2.423502 3.630229 3.279364 2.644099 2.503708 6 7 8 9 10 6 H 0.000000 7 H 2.516183 0.000000 8 H 4.310870 2.509369 0.000000 9 C 3.506852 3.983993 3.471573 0.000000 10 H 4.168904 4.935056 4.313527 1.124025 0.000000 11 H 4.215106 4.494384 3.810583 1.126146 1.800455 12 C 2.206048 3.471498 3.983678 1.522050 2.179685 13 H 2.593035 3.809776 4.492653 2.170207 2.902640 14 H 2.488880 4.313579 4.935500 2.179772 2.291504 15 O 4.102517 5.409476 5.409771 3.344842 2.755822 16 C 2.952197 4.491402 5.088803 3.483922 3.324431 17 C 4.455236 5.088945 4.492147 2.944627 2.414967 18 C 2.560259 3.266629 3.769717 3.189912 3.401759 19 O 3.105545 5.117472 6.109601 4.336289 4.172493 20 C 3.666172 3.769743 3.267081 2.833669 2.888265 21 O 5.596243 6.110056 5.118621 3.472248 2.692673 22 H 2.504424 2.896795 3.892555 4.056535 4.422985 23 H 4.407519 3.892829 2.897365 3.514899 3.659368 11 12 13 14 15 11 H 0.000000 12 C 2.170261 0.000000 13 H 2.261223 1.126160 0.000000 14 H 2.901977 1.124024 1.800540 0.000000 15 O 4.387133 3.345486 4.388295 2.757878 0.000000 16 C 4.570604 2.944797 3.967751 2.416459 1.409648 17 C 3.967024 3.484907 4.571619 3.326765 1.409629 18 C 4.277949 2.834193 3.887845 2.890017 2.360254 19 O 5.338630 3.471789 4.298359 2.693004 2.233995 20 C 3.887336 3.190510 4.278210 3.403662 2.360275 21 O 4.297939 4.337621 5.340042 4.175005 2.233980 22 H 5.078612 3.515568 4.438776 3.661090 3.342149 23 H 4.438123 4.056938 5.078422 4.424693 3.342182 16 17 18 19 20 16 C 0.000000 17 C 2.279696 0.000000 18 C 1.488143 2.330050 0.000000 19 O 1.220542 3.406777 2.503273 0.000000 20 C 2.330092 1.488149 1.410124 3.538940 0.000000 21 O 3.406773 1.220529 3.538877 4.437612 2.503238 22 H 2.248293 3.345891 1.092576 2.931873 2.234283 23 H 3.346113 2.248134 2.234471 4.533288 1.092567 21 22 23 21 O 0.000000 22 H 4.532962 0.000000 23 H 2.931489 2.693897 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 -1.370102 -1.355872 0.134556 2 6 0 -1.370887 1.355102 0.134029 3 6 0 -2.306705 0.697583 -0.663582 4 6 0 -2.306413 -0.699170 -0.663160 5 1 0 -1.211003 -2.441666 0.031170 6 1 0 -1.212272 2.440949 0.030459 7 1 0 -2.915231 1.253552 -1.391229 8 1 0 -2.914874 -1.255817 -1.390339 9 6 0 -0.964989 -0.761074 1.438971 10 1 0 0.046411 -1.144960 1.744148 11 1 0 -1.691004 -1.131228 2.216206 12 6 0 -0.966145 0.760975 1.438918 13 1 0 -1.693684 1.129993 2.215286 14 1 0 0.044306 1.146543 1.745115 15 8 0 2.076620 0.000804 0.274444 16 6 0 1.424263 1.140263 -0.238557 17 6 0 1.425483 -1.139433 -0.238324 18 6 0 0.291792 0.704763 -1.100194 19 8 0 1.884639 2.219501 0.097630 20 6 0 0.292372 -0.705361 -1.099851 21 8 0 1.887176 -2.218110 0.097811 22 1 0 -0.066562 1.346154 -1.908848 23 1 0 -0.065590 -1.347743 -1.907880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200365 0.8809835 0.6754966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45665 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97167 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59049 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54275 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02013 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080707 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148919 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148994 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859919 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892520 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897077 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151538 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892487 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264576 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677264 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677286 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205146 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263263 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205250 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263252 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829382 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829372 Mulliken atomic charges: 1 1 C -0.080707 2 C -0.080745 3 C -0.148919 4 C -0.148994 5 H 0.138100 6 H 0.138127 7 H 0.140081 8 H 0.140076 9 C -0.151518 10 H 0.107480 11 H 0.102923 12 C -0.151538 13 H 0.102909 14 H 0.107513 15 O -0.264576 16 C 0.322736 17 C 0.322714 18 C -0.205146 19 O -0.263263 20 C -0.205250 21 O -0.263252 22 H 0.170618 23 H 0.170628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057393 2 C 0.057382 3 C -0.008838 4 C -0.008917 9 C 0.058886 12 C 0.058884 15 O -0.264576 16 C 0.322736 17 C 0.322714 18 C -0.034527 19 O -0.263263 20 C -0.034621 21 O -0.263252 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= -0.0021 Z= -1.7785 Tot= 5.5637 N-N= 4.705697858530D+02 E-N=-8.432907127822D+02 KE=-4.715069715506D+01 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\24-Mar-2011\0\\# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity\\Title Card Required\\0,1\C,1.3864260963,1.355284241,0.13583674\C,1.3860863683,-1. 3556893654,0.1373565312\C,2.3206293167,-0.6991625376,-0.6625624971\C,2 .3209173969,0.6975905216,-0.6631952335\H,1.2275780729,2.4410656947,0.0 319390071\H,1.226820895,-2.4415480596,0.0349147462\H,2.9275145656,-1.2 559332703,-1.3909660719\H,2.9281998013,1.2534353729,-1.3919720628\C,0. 9835949112,0.7616400782,1.4414836059\H,-0.0270527045,1.1461769456,1.74 83288082\H,1.7112684363,1.1320781432,2.2170299273\C,0.9841196435,-0.76 04097874,1.4425780358\H,1.7130090513,-1.1291442645,2.2178138711\H,-0.0 25895971,-1.1453254678,1.7510233621\O,-2.0605806805,0.0001479224,0.283 4267165\C,-1.4096907952,-1.1399689361,-0.2299758755\C,-1.4099648895,1. 1397267569,-0.2314635043\C,-0.278710681,-0.7055905751,-1.0941336248\O, -1.8698620584,-2.2187613739,0.1079186201\C,-0.2787059533,0.7045329591, -1.0948555321\O,-1.8705587028,2.2188490052,0.1047504473\H,0.0778095274 ,-1.3477407589,-1.9029957891\H,0.0779560938,1.3461561259,-1.9040614473 \\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0504198\RMSD=3.625e-09\RMSF =1.370e-05\Dipole=2.0726969,-0.0005523,-0.7037526\PG=C01 [X(C10H10O3)] \\@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 56.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 24 22:10:35 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,1.3864260963,1.355284241,0.13583674 C,0,1.3860863683,-1.3556893654,0.1373565312 C,0,2.3206293167,-0.6991625376,-0.6625624971 C,0,2.3209173969,0.6975905216,-0.6631952335 H,0,1.2275780729,2.4410656947,0.0319390071 H,0,1.226820895,-2.4415480596,0.0349147462 H,0,2.9275145656,-1.2559332703,-1.3909660719 H,0,2.9281998013,1.2534353729,-1.3919720628 C,0,0.9835949112,0.7616400782,1.4414836059 H,0,-0.0270527045,1.1461769456,1.7483288082 H,0,1.7112684363,1.1320781432,2.2170299273 C,0,0.9841196435,-0.7604097874,1.4425780358 H,0,1.7130090513,-1.1291442645,2.2178138711 H,0,-0.025895971,-1.1453254678,1.7510233621 O,0,-2.0605806805,0.0001479224,0.2834267165 C,0,-1.4096907952,-1.1399689361,-0.2299758755 C,0,-1.4099648895,1.1397267569,-0.2314635043 C,0,-0.278710681,-0.7055905751,-1.0941336248 O,0,-1.8698620584,-2.2187613739,0.1079186201 C,0,-0.2787059533,0.7045329591,-1.0948555321 O,0,-1.8705587028,2.2188490052,0.1047504473 H,0,0.0778095274,-1.3477407589,-1.9029957891 H,0,0.0779560938,1.3461561259,-1.9040614473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1022 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(1,23) 2.4235 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1022 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(2,22) 2.4238 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,20) 2.5601 calculate D2E/DX2 analytically ! ! R15 R(6,18) 2.5603 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R19 R(10,17) 2.415 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R22 R(14,16) 2.4165 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.4881 calculate D2E/DX2 analytically ! ! R26 R(16,19) 1.2205 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.4881 calculate D2E/DX2 analytically ! ! R28 R(17,21) 1.2205 calculate D2E/DX2 analytically ! ! R29 R(18,20) 1.4101 calculate D2E/DX2 analytically ! ! R30 R(18,22) 1.0926 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.4773 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.7015 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 92.7404 calculate D2E/DX2 analytically ! ! A4 A(4,1,23) 82.9767 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 115.8599 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 81.1738 calculate D2E/DX2 analytically ! ! A7 A(9,1,20) 99.7894 calculate D2E/DX2 analytically ! ! A8 A(9,1,23) 126.171 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.4885 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 119.6895 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 92.7258 calculate D2E/DX2 analytically ! ! A12 A(3,2,22) 82.9518 calculate D2E/DX2 analytically ! ! A13 A(6,2,12) 115.8531 calculate D2E/DX2 analytically ! ! A14 A(6,2,22) 81.1993 calculate D2E/DX2 analytically ! ! A15 A(12,2,18) 99.8145 calculate D2E/DX2 analytically ! ! A16 A(12,2,22) 126.1968 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 118.1148 calculate D2E/DX2 analytically ! ! A18 A(2,3,7) 120.7687 calculate D2E/DX2 analytically ! ! A19 A(4,3,7) 120.3962 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.1173 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.7664 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 120.3953 calculate D2E/DX2 analytically ! ! A23 A(1,9,10) 110.246 calculate D2E/DX2 analytically ! ! A24 A(1,9,11) 107.3232 calculate D2E/DX2 analytically ! ! A25 A(1,9,12) 113.5168 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 106.2872 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 110.0122 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 109.1611 calculate D2E/DX2 analytically ! ! A29 A(9,10,17) 106.8683 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 113.5176 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 107.3157 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 110.2444 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 109.1562 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 110.019 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 106.2936 calculate D2E/DX2 analytically ! ! A36 A(12,14,16) 106.7891 calculate D2E/DX2 analytically ! ! A37 A(16,15,17) 107.9208 calculate D2E/DX2 analytically ! ! A38 A(14,16,15) 88.1453 calculate D2E/DX2 analytically ! ! A39 A(14,16,18) 92.3775 calculate D2E/DX2 analytically ! ! A40 A(14,16,19) 89.2547 calculate D2E/DX2 analytically ! ! A41 A(15,16,18) 109.0462 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 116.1008 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 134.8528 calculate D2E/DX2 analytically ! ! A44 A(10,17,15) 88.1099 calculate D2E/DX2 analytically ! ! A45 A(10,17,20) 92.3556 calculate D2E/DX2 analytically ! ! A46 A(10,17,21) 89.3073 calculate D2E/DX2 analytically ! ! A47 A(15,17,20) 109.0483 calculate D2E/DX2 analytically ! ! A48 A(15,17,21) 116.1018 calculate D2E/DX2 analytically ! ! A49 A(20,17,21) 134.8496 calculate D2E/DX2 analytically ! ! A50 A(2,18,16) 99.5571 calculate D2E/DX2 analytically ! ! A51 A(2,18,20) 107.4464 calculate D2E/DX2 analytically ! ! A52 A(6,18,16) 89.5938 calculate D2E/DX2 analytically ! ! A53 A(6,18,20) 132.7081 calculate D2E/DX2 analytically ! ! A54 A(6,18,22) 74.6973 calculate D2E/DX2 analytically ! ! A55 A(16,18,20) 106.9893 calculate D2E/DX2 analytically ! ! A56 A(16,18,22) 120.4205 calculate D2E/DX2 analytically ! ! A57 A(20,18,22) 125.9699 calculate D2E/DX2 analytically ! ! A58 A(1,20,17) 99.5869 calculate D2E/DX2 analytically ! ! A59 A(1,20,18) 107.4299 calculate D2E/DX2 analytically ! ! A60 A(5,20,17) 89.6301 calculate D2E/DX2 analytically ! ! A61 A(5,20,18) 132.6941 calculate D2E/DX2 analytically ! ! A62 A(5,20,23) 74.667 calculate D2E/DX2 analytically ! ! A63 A(17,20,18) 106.9861 calculate D2E/DX2 analytically ! ! A64 A(17,20,23) 120.406 calculate D2E/DX2 analytically ! ! A65 A(18,20,23) 125.9899 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -168.956 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 1.3535 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 34.358 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -155.3325 calculate D2E/DX2 analytically ! ! D5 D(20,1,4,3) -68.5432 calculate D2E/DX2 analytically ! ! D6 D(20,1,4,8) 101.7663 calculate D2E/DX2 analytically ! ! D7 D(23,1,4,3) -93.5451 calculate D2E/DX2 analytically ! ! D8 D(23,1,4,8) 76.7644 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,10) -156.7767 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,11) 87.8718 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -32.8383 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,10) 45.4976 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,11) -69.8538 calculate D2E/DX2 analytically ! ! D14 D(5,1,9,12) 169.436 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,10) -57.9019 calculate D2E/DX2 analytically ! ! D16 D(20,1,9,11) -173.2534 calculate D2E/DX2 analytically ! ! D17 D(20,1,9,12) 66.0365 calculate D2E/DX2 analytically ! ! D18 D(23,1,9,10) -52.7327 calculate D2E/DX2 analytically ! ! D19 D(23,1,9,11) -168.0841 calculate D2E/DX2 analytically ! ! D20 D(23,1,9,12) 71.2057 calculate D2E/DX2 analytically ! ! D21 D(4,1,20,17) 170.6782 calculate D2E/DX2 analytically ! ! D22 D(4,1,20,18) 59.3589 calculate D2E/DX2 analytically ! ! D23 D(9,1,20,17) 49.9053 calculate D2E/DX2 analytically ! ! D24 D(9,1,20,18) -61.414 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 168.977 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) -1.3365 calculate D2E/DX2 analytically ! ! D27 D(12,2,3,4) -34.36 calculate D2E/DX2 analytically ! ! D28 D(12,2,3,7) 155.3265 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,4) 68.5597 calculate D2E/DX2 analytically ! ! D30 D(18,2,3,7) -101.7538 calculate D2E/DX2 analytically ! ! D31 D(22,2,3,4) 93.5548 calculate D2E/DX2 analytically ! ! D32 D(22,2,3,7) -76.7588 calculate D2E/DX2 analytically ! ! D33 D(3,2,12,9) 32.9198 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,13) -87.7795 calculate D2E/DX2 analytically ! ! D35 D(3,2,12,14) 156.8665 calculate D2E/DX2 analytically ! ! D36 D(6,2,12,9) -169.3723 calculate D2E/DX2 analytically ! ! D37 D(6,2,12,13) 69.9284 calculate D2E/DX2 analytically ! ! D38 D(6,2,12,14) -45.4256 calculate D2E/DX2 analytically ! ! D39 D(18,2,12,9) -65.9498 calculate D2E/DX2 analytically ! ! D40 D(18,2,12,13) 173.3509 calculate D2E/DX2 analytically ! ! D41 D(18,2,12,14) 57.9969 calculate D2E/DX2 analytically ! ! D42 D(22,2,12,9) -71.0971 calculate D2E/DX2 analytically ! ! D43 D(22,2,12,13) 168.2036 calculate D2E/DX2 analytically ! ! D44 D(22,2,12,14) 52.8496 calculate D2E/DX2 analytically ! ! D45 D(3,2,18,16) -170.6933 calculate D2E/DX2 analytically ! ! D46 D(3,2,18,20) -59.3776 calculate D2E/DX2 analytically ! ! D47 D(12,2,18,16) -49.9321 calculate D2E/DX2 analytically ! ! D48 D(12,2,18,20) 61.3836 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) -0.017 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -170.3639 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 170.3341 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) -0.0128 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,17) 42.4029 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,17) 158.4051 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,17) -83.5388 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,2) -0.0564 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) 119.6 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) -124.1256 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 124.0091 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -116.3345 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0601 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -119.7252 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0688 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 116.2056 calculate D2E/DX2 analytically ! ! D65 D(9,10,17,15) 105.0101 calculate D2E/DX2 analytically ! ! D66 D(9,10,17,20) -3.9834 calculate D2E/DX2 analytically ! ! D67 D(9,10,17,21) -138.8452 calculate D2E/DX2 analytically ! ! D68 D(2,12,14,16) -42.4499 calculate D2E/DX2 analytically ! ! D69 D(9,12,14,16) 83.4964 calculate D2E/DX2 analytically ! ! D70 D(13,12,14,16) -158.4461 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,15) -104.9735 calculate D2E/DX2 analytically ! ! D72 D(12,14,16,18) 4.0187 calculate D2E/DX2 analytically ! ! D73 D(12,14,16,19) 138.8817 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,14) 92.8259 calculate D2E/DX2 analytically ! ! D75 D(17,15,16,18) 0.9503 calculate D2E/DX2 analytically ! ! D76 D(17,15,16,19) -178.9137 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,10) -92.8012 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,20) -0.961 calculate D2E/DX2 analytically ! ! D79 D(16,15,17,21) 178.8972 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,2) 22.2443 calculate D2E/DX2 analytically ! ! D81 D(14,16,18,6) 45.5655 calculate D2E/DX2 analytically ! ! D82 D(14,16,18,20) -89.4311 calculate D2E/DX2 analytically ! ! D83 D(14,16,18,22) 117.4929 calculate D2E/DX2 analytically ! ! D84 D(15,16,18,2) 111.102 calculate D2E/DX2 analytically ! ! D85 D(15,16,18,6) 134.4233 calculate D2E/DX2 analytically ! ! D86 D(15,16,18,20) -0.5734 calculate D2E/DX2 analytically ! ! D87 D(15,16,18,22) -153.6494 calculate D2E/DX2 analytically ! ! D88 D(19,16,18,2) -69.0704 calculate D2E/DX2 analytically ! ! D89 D(19,16,18,6) -45.7491 calculate D2E/DX2 analytically ! ! D90 D(19,16,18,20) 179.2542 calculate D2E/DX2 analytically ! ! D91 D(19,16,18,22) 26.1783 calculate D2E/DX2 analytically ! ! D92 D(10,17,20,1) -22.2532 calculate D2E/DX2 analytically ! ! D93 D(10,17,20,5) -45.5808 calculate D2E/DX2 analytically ! ! D94 D(10,17,20,18) 89.4151 calculate D2E/DX2 analytically ! ! D95 D(10,17,20,23) -117.4979 calculate D2E/DX2 analytically ! ! D96 D(15,17,20,1) -111.0659 calculate D2E/DX2 analytically ! ! D97 D(15,17,20,5) -134.3936 calculate D2E/DX2 analytically ! ! D98 D(15,17,20,18) 0.6024 calculate D2E/DX2 analytically ! ! D99 D(15,17,20,23) 153.6893 calculate D2E/DX2 analytically ! ! D100 D(21,17,20,1) 69.1137 calculate D2E/DX2 analytically ! ! D101 D(21,17,20,5) 45.7861 calculate D2E/DX2 analytically ! ! D102 D(21,17,20,18) -179.218 calculate D2E/DX2 analytically ! ! D103 D(21,17,20,23) -26.1311 calculate D2E/DX2 analytically ! ! D104 D(2,18,20,1) 0.0084 calculate D2E/DX2 analytically ! ! D105 D(2,18,20,5) -0.3368 calculate D2E/DX2 analytically ! ! D106 D(2,18,20,17) -106.1578 calculate D2E/DX2 analytically ! ! D107 D(2,18,20,23) 102.6896 calculate D2E/DX2 analytically ! ! D108 D(6,18,20,1) 0.3703 calculate D2E/DX2 analytically ! ! D109 D(6,18,20,5) 0.0251 calculate D2E/DX2 analytically ! ! D110 D(6,18,20,17) -105.7959 calculate D2E/DX2 analytically ! ! D111 D(6,18,20,23) 103.0515 calculate D2E/DX2 analytically ! ! D112 D(16,18,20,1) 106.149 calculate D2E/DX2 analytically ! ! D113 D(16,18,20,5) 105.8038 calculate D2E/DX2 analytically ! ! D114 D(16,18,20,17) -0.0171 calculate D2E/DX2 analytically ! ! D115 D(16,18,20,23) -151.1698 calculate D2E/DX2 analytically ! ! D116 D(22,18,20,1) -102.6975 calculate D2E/DX2 analytically ! ! D117 D(22,18,20,5) -103.0427 calculate D2E/DX2 analytically ! ! D118 D(22,18,20,17) 151.1363 calculate D2E/DX2 analytically ! ! D119 D(22,18,20,23) -0.0163 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 1.386426 1.355284 0.135837 2 6 0 1.386086 -1.355689 0.137357 3 6 0 2.320629 -0.699163 -0.662562 4 6 0 2.320917 0.697591 -0.663195 5 1 0 1.227578 2.441066 0.031939 6 1 0 1.226821 -2.441548 0.034915 7 1 0 2.927515 -1.255933 -1.390966 8 1 0 2.928200 1.253435 -1.391972 9 6 0 0.983595 0.761640 1.441484 10 1 0 -0.027053 1.146177 1.748329 11 1 0 1.711268 1.132078 2.217030 12 6 0 0.984120 -0.760410 1.442578 13 1 0 1.713009 -1.129144 2.217814 14 1 0 -0.025896 -1.145325 1.751023 15 8 0 -2.060581 0.000148 0.283427 16 6 0 -1.409691 -1.139969 -0.229976 17 6 0 -1.409965 1.139727 -0.231464 18 6 0 -0.278711 -0.705591 -1.094134 19 8 0 -1.869862 -2.218761 0.107919 20 6 0 -0.278706 0.704533 -1.094856 21 8 0 -1.870559 2.218849 0.104750 22 1 0 0.077810 -1.347741 -1.902996 23 1 0 0.077956 1.346156 -1.904061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710974 0.000000 3 C 2.393936 1.394370 0.000000 4 C 1.394377 2.393899 1.396753 0.000000 5 H 1.102247 3.801524 3.396782 2.172167 0.000000 6 H 3.801525 1.102247 2.172280 3.396851 4.882615 7 H 3.394781 2.172952 1.099489 2.171144 4.310713 8 H 2.172933 3.394774 2.171133 1.099487 2.515970 9 C 1.489765 2.519093 2.889397 2.494435 2.206086 10 H 2.154479 3.294166 3.837875 3.395533 2.489343 11 H 2.118185 3.258799 3.466528 2.975928 2.592687 12 C 2.519044 1.489811 2.494319 2.889130 3.506939 13 H 3.257863 2.118137 2.975005 3.465072 4.214272 14 H 3.294925 2.154499 3.395679 3.838271 4.169970 15 O 3.706755 3.706635 4.536401 4.536523 4.102842 16 C 3.765419 2.828045 3.781102 4.181117 4.455064 17 C 2.828635 3.765771 4.181470 3.781714 2.952879 18 C 2.921081 2.170425 2.634931 2.985413 3.665841 19 O 4.835080 3.368525 4.523609 5.163561 5.595882 20 C 2.170425 2.921369 2.985596 2.635227 2.560098 21 O 3.369668 4.835713 5.164264 4.524648 3.106949 22 H 3.629829 2.423776 2.643779 3.279027 4.406926 23 H 2.423502 3.630229 3.279364 2.644099 2.503708 6 7 8 9 10 6 H 0.000000 7 H 2.516183 0.000000 8 H 4.310870 2.509369 0.000000 9 C 3.506852 3.983993 3.471573 0.000000 10 H 4.168904 4.935056 4.313527 1.124025 0.000000 11 H 4.215106 4.494384 3.810583 1.126146 1.800455 12 C 2.206048 3.471498 3.983678 1.522050 2.179685 13 H 2.593035 3.809776 4.492653 2.170207 2.902640 14 H 2.488880 4.313579 4.935500 2.179772 2.291504 15 O 4.102517 5.409476 5.409771 3.344842 2.755822 16 C 2.952197 4.491402 5.088803 3.483922 3.324431 17 C 4.455236 5.088945 4.492147 2.944627 2.414967 18 C 2.560259 3.266629 3.769717 3.189912 3.401759 19 O 3.105545 5.117472 6.109601 4.336289 4.172493 20 C 3.666172 3.769743 3.267081 2.833669 2.888265 21 O 5.596243 6.110056 5.118621 3.472248 2.692673 22 H 2.504424 2.896795 3.892555 4.056535 4.422985 23 H 4.407519 3.892829 2.897365 3.514899 3.659368 11 12 13 14 15 11 H 0.000000 12 C 2.170261 0.000000 13 H 2.261223 1.126160 0.000000 14 H 2.901977 1.124024 1.800540 0.000000 15 O 4.387133 3.345486 4.388295 2.757878 0.000000 16 C 4.570604 2.944797 3.967751 2.416459 1.409648 17 C 3.967024 3.484907 4.571619 3.326765 1.409629 18 C 4.277949 2.834193 3.887845 2.890017 2.360254 19 O 5.338630 3.471789 4.298359 2.693004 2.233995 20 C 3.887336 3.190510 4.278210 3.403662 2.360275 21 O 4.297939 4.337621 5.340042 4.175005 2.233980 22 H 5.078612 3.515568 4.438776 3.661090 3.342149 23 H 4.438123 4.056938 5.078422 4.424693 3.342182 16 17 18 19 20 16 C 0.000000 17 C 2.279696 0.000000 18 C 1.488143 2.330050 0.000000 19 O 1.220542 3.406777 2.503273 0.000000 20 C 2.330092 1.488149 1.410124 3.538940 0.000000 21 O 3.406773 1.220529 3.538877 4.437612 2.503238 22 H 2.248293 3.345891 1.092576 2.931873 2.234283 23 H 3.346113 2.248134 2.234471 4.533288 1.092567 21 22 23 21 O 0.000000 22 H 4.532962 0.000000 23 H 2.931489 2.693897 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 -1.370102 -1.355872 0.134556 2 6 0 -1.370887 1.355102 0.134029 3 6 0 -2.306705 0.697583 -0.663582 4 6 0 -2.306413 -0.699170 -0.663160 5 1 0 -1.211003 -2.441666 0.031170 6 1 0 -1.212272 2.440949 0.030459 7 1 0 -2.915231 1.253552 -1.391229 8 1 0 -2.914874 -1.255817 -1.390339 9 6 0 -0.964989 -0.761074 1.438971 10 1 0 0.046411 -1.144960 1.744148 11 1 0 -1.691004 -1.131228 2.216206 12 6 0 -0.966145 0.760975 1.438918 13 1 0 -1.693684 1.129993 2.215286 14 1 0 0.044306 1.146543 1.745115 15 8 0 2.076620 0.000804 0.274444 16 6 0 1.424263 1.140263 -0.238557 17 6 0 1.425483 -1.139433 -0.238324 18 6 0 0.291792 0.704763 -1.100194 19 8 0 1.884639 2.219501 0.097630 20 6 0 0.292372 -0.705361 -1.099851 21 8 0 1.887176 -2.218110 0.097811 22 1 0 -0.066562 1.346154 -1.908848 23 1 0 -0.065590 -1.347743 -1.907880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200365 0.8809835 0.6754966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5697858530 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197511349E-01 A.U. after 2 cycles Convg = 0.6392D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.53D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.57D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45665 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97167 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59049 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54275 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02013 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080707 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148919 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148994 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859919 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892520 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897077 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151538 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892487 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264576 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677264 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677286 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205146 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263263 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205250 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263252 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829382 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829372 Mulliken atomic charges: 1 1 C -0.080707 2 C -0.080745 3 C -0.148919 4 C -0.148994 5 H 0.138100 6 H 0.138127 7 H 0.140081 8 H 0.140076 9 C -0.151518 10 H 0.107480 11 H 0.102923 12 C -0.151538 13 H 0.102909 14 H 0.107513 15 O -0.264576 16 C 0.322736 17 C 0.322714 18 C -0.205146 19 O -0.263263 20 C -0.205250 21 O -0.263252 22 H 0.170618 23 H 0.170628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057393 2 C 0.057382 3 C -0.008838 4 C -0.008917 9 C 0.058886 12 C 0.058884 15 O -0.264576 16 C 0.322736 17 C 0.322714 18 C -0.034527 19 O -0.263263 20 C -0.034621 21 O -0.263252 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119393 2 C -0.119539 3 C -0.157001 4 C -0.157169 5 H 0.098347 6 H 0.098384 7 H 0.140659 8 H 0.140653 9 C -0.063206 10 H 0.057099 11 H 0.058181 12 C -0.063190 13 H 0.058143 14 H 0.057132 15 O -0.819592 16 C 1.154939 17 C 1.155088 18 C -0.135921 19 O -0.718130 20 C -0.136227 21 O -0.718220 22 H 0.094451 23 H 0.094493 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021045 2 C -0.021155 3 C -0.016342 4 C -0.016516 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052074 10 H 0.000000 11 H 0.000000 12 C 0.052086 13 H 0.000000 14 H 0.000000 15 O -0.819592 16 C 1.154939 17 C 1.155088 18 C -0.041470 19 O -0.718130 20 C -0.041735 21 O -0.718220 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= -0.0021 Z= -1.7785 Tot= 5.5637 N-N= 4.705697858530D+02 E-N=-8.432907127806D+02 KE=-4.715069715599D+01 Exact polarizability: 112.803 -0.016 122.738 7.066 -0.001 70.268 Approx polarizability: 87.609 -0.023 117.868 8.105 -0.002 51.679 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 --- -812.0924 -2.1432 -1.7800 -0.0047 0.1916 0.6870 Low frequencies --- 1.5718 60.8417 123.8719 ****** 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 -- -812.0924 60.8416 123.8719 Red. masses -- 7.0448 4.4886 7.1664 Frc consts -- 2.7374 0.0098 0.0648 IR Inten -- 96.8903 0.5528 0.0415 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 2 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 6 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 18 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 19 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 20 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 23 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 4 5 6 A A A Frequencies -- 139.2451 167.5416 218.9647 Red. masses -- 8.3724 14.3958 4.4360 Frc consts -- 0.0956 0.2381 0.1253 IR Inten -- 4.1457 0.3654 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.06 4 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 5 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 7 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 8 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.09 10 1 0.24 -0.01 -0.05 0.10 0.00 0.01 0.22 0.20 -0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 13 1 0.26 0.00 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 14 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 15 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 16 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 17 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 18 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 19 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 20 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 22 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 23 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 7 8 9 A A A Frequencies -- 234.8341 257.9871 359.5145 Red. masses -- 3.8327 1.9109 3.0038 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3551 0.1317 2.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 2 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 5 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 6 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 7 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 8 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 0.01 0.26 0.27 0.11 -0.29 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.06 0.41 -0.20 0.14 -0.33 -0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.40 -0.21 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 15 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 16 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 17 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 18 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.14 19 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 20 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 21 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 22 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 23 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6107 446.6017 500.8270 Red. masses -- 11.0238 7.0422 2.1240 Frc consts -- 0.9910 0.8276 0.3139 IR Inten -- 19.5710 0.0289 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 5 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 6 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 7 1 -0.15 0.00 0.14 -0.14 0.04 0.18 -0.42 0.06 0.40 8 1 -0.15 0.00 0.14 0.14 0.04 -0.18 0.42 0.06 -0.40 9 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 10 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 11 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 12 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 13 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 14 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 15 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 16 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 17 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 18 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 19 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 20 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 21 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 22 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 23 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 13 14 15 A A A Frequencies -- 554.9015 581.9274 601.5147 Red. masses -- 6.2303 5.5739 5.5638 Frc consts -- 1.1303 1.1121 1.1861 IR Inten -- 17.4680 0.4715 1.3407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 2 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 5 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 6 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 7 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 8 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 11 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 15 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 16 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 17 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 18 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 19 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 20 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 21 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 22 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 23 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2018 698.1160 734.5683 Red. masses -- 6.7829 12.1762 6.0624 Frc consts -- 1.8165 3.4964 1.9273 IR Inten -- 9.2597 0.8861 4.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 2 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 6 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 7 1 0.06 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 8 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 9 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 12 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 13 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 14 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 15 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 16 6 -0.27 -0.03 0.32 -0.06 0.39 0.05 -0.09 0.06 0.30 17 6 -0.27 0.03 0.32 -0.06 -0.39 0.05 0.09 0.06 -0.30 18 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 19 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 20 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 21 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 22 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 23 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 19 20 21 A A A Frequencies -- 771.5178 802.3311 819.8215 Red. masses -- 5.8268 1.1455 1.2137 Frc consts -- 2.0435 0.4345 0.4806 IR Inten -- 7.5873 72.0865 0.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 6 -0.02 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 6 -0.04 0.03 -0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 6 0.04 0.03 0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 5 1 -0.19 -0.06 0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 6 1 0.19 -0.06 -0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 7 1 0.01 0.01 -0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 8 1 -0.01 0.01 0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 9 6 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 -0.01 0.03 0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 11 1 -0.05 0.02 -0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 12 6 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 0.05 0.02 0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 0.01 0.03 -0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.25 0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 -0.25 0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 18 6 -0.02 -0.24 0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 19 8 0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.24 -0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 21 8 -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 -0.22 0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 23 1 0.23 -0.22 -0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 23 24 A A A Frequencies -- 877.5842 891.8898 971.0529 Red. masses -- 1.5089 1.1532 1.4844 Frc consts -- 0.6847 0.5405 0.8247 IR Inten -- 1.2854 13.6543 1.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 2 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 4 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 5 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 6 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 7 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 8 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 9 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 10 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 11 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 12 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 13 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 14 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 17 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 18 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 21 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 23 1 0.02 0.07 -0.01 0.38 0.09 -0.28 -0.41 -0.16 0.32 25 26 27 A A A Frequencies -- 976.7494 984.8341 996.8436 Red. masses -- 1.3221 1.4606 2.0550 Frc consts -- 0.7431 0.8347 1.2031 IR Inten -- 0.0534 2.7364 0.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 2 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 5 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 6 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 7 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 8 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 15 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 17 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 18 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 19 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 23 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.28 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.1564 1063.8772 1069.0172 Red. masses -- 1.6384 2.0733 2.1178 Frc consts -- 1.0829 1.3826 1.4259 IR Inten -- 0.0540 1.9167 19.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 2 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 4 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 6 1 -0.16 0.03 0.17 0.31 -0.08 0.41 -0.06 0.00 0.06 7 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 8 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 11 1 -0.21 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 15 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 16 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 17 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.03 0.05 18 6 0.00 0.00 -0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 19 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 20 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 23 1 0.22 -0.03 -0.04 0.12 0.18 -0.15 -0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.9818 1099.6728 1101.8031 Red. masses -- 1.1685 5.2362 1.6998 Frc consts -- 0.8270 3.7307 1.2158 IR Inten -- 3.2599 2.8242 9.4039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.06 -0.08 -0.08 2 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.06 -0.08 0.08 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 5 1 0.13 0.01 0.04 0.16 0.00 0.09 -0.15 -0.11 -0.02 6 1 0.13 -0.01 0.04 0.16 0.00 0.09 0.15 -0.11 0.02 7 1 -0.01 0.01 0.01 -0.01 0.03 0.02 0.15 0.36 0.20 8 1 -0.01 0.00 0.01 -0.02 -0.03 0.02 -0.15 0.36 -0.20 9 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.10 10 1 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 0.07 0.26 0.12 11 1 0.01 0.11 0.05 0.00 0.10 0.04 0.12 0.17 0.27 12 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.10 13 1 0.00 -0.11 0.04 0.00 -0.10 0.04 -0.12 0.17 -0.27 14 1 -0.02 0.03 -0.03 -0.01 0.00 -0.01 -0.07 0.26 -0.12 15 8 -0.02 0.00 -0.01 0.24 0.00 0.18 0.00 -0.03 0.00 16 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 0.01 0.00 17 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 0.00 18 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 -0.03 0.02 0.01 19 8 0.01 0.03 0.01 0.07 0.13 0.04 0.00 0.01 0.00 20 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 0.04 0.02 -0.01 21 8 0.01 -0.03 0.01 0.07 -0.13 0.04 0.00 0.01 0.00 22 1 0.32 0.56 0.22 -0.36 -0.22 -0.33 0.11 -0.10 -0.14 23 1 0.32 -0.56 0.22 -0.36 0.21 -0.33 -0.11 -0.09 0.14 34 35 36 A A A Frequencies -- 1160.6534 1167.5077 1182.3433 Red. masses -- 1.1602 1.1565 1.2250 Frc consts -- 0.9208 0.9288 1.0090 IR Inten -- 1.3506 3.2348 0.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 2 6 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 4 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 0.03 5 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 6 1 0.12 0.02 0.08 0.06 0.00 0.12 -0.20 -0.06 -0.38 7 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 8 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 9 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 10 1 0.09 0.35 0.30 -0.07 -0.41 -0.07 0.02 0.08 -0.01 11 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 12 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 13 1 -0.09 0.38 -0.29 -0.02 0.51 -0.18 -0.05 0.10 -0.12 14 1 0.09 -0.35 0.29 0.07 -0.41 0.08 0.02 -0.08 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 23 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 37 38 39 A A A Frequencies -- 1198.6837 1203.0927 1208.2467 Red. masses -- 1.4796 1.5011 2.0228 Frc consts -- 1.2526 1.2802 1.7399 IR Inten -- 92.3672 0.8606 162.3164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 4 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 6 1 0.31 0.01 0.47 0.11 0.10 0.21 -0.25 -0.02 -0.42 7 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.25 0.09 8 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 9 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 10 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 11 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 12 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 13 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 14 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 15 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 16 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 18 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 19 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 20 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 23 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.7991 1304.0738 1335.8850 Red. masses -- 1.1072 2.6360 1.3208 Frc consts -- 1.0076 2.6412 1.3888 IR Inten -- 3.1988 0.0544 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 5 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 6 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 7 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 8 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 18 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 19 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 20 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 22 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 23 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5602 1401.5809 1409.4532 Red. masses -- 8.1448 1.1167 3.5027 Frc consts -- 9.2925 1.2925 4.0997 IR Inten -- 220.3162 5.3960 1.5358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 6 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 7 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 8 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 9 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 10 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 11 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 -0.08 -0.18 -0.19 12 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 13 1 0.10 0.08 0.05 0.35 0.26 0.19 -0.07 0.19 -0.19 14 1 -0.06 0.04 0.13 -0.23 0.25 0.40 -0.05 0.27 -0.27 15 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 23 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.2546 1442.3610 1470.7144 Red. masses -- 1.1213 2.2866 6.0531 Frc consts -- 1.3233 2.8028 7.7141 IR Inten -- 3.2311 2.8682 95.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 2 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 4 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 5 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 6 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.03 0.13 0.01 -0.11 7 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 8 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 11 1 0.35 -0.26 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 14 1 -0.23 0.23 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 15 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 17 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 23 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1258 1665.6966 1691.7561 Red. masses -- 4.5781 9.5868 8.3902 Frc consts -- 6.4313 15.6716 14.1482 IR Inten -- 1.9058 14.3387 17.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 3 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 4 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 5 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 6 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 8 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 9 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 12 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 13 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 14 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 18 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 23 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6595 2176.0321 2980.7768 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1408 35.9076 5.6901 IR Inten -- 632.4255 202.4622 0.0428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 11 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 14 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 15 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 17 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 18 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 19 8 -0.15 -0.34 -0.11 -0.13 -0.31 -0.10 0.00 0.00 0.00 20 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4601 3071.9357 3073.1710 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8141 5.8261 5.8519 IR Inten -- 17.1110 11.7121 4.7122 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.38 0.16 -0.14 0.49 -0.18 0.13 0.51 -0.18 0.14 11 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 -0.31 -0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.34 0.19 0.39 -0.31 0.14 0.30 0.30 -0.13 -0.30 14 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.48 -0.17 -0.13 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 -- 3165.2150 3166.3822 3186.6589 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6894 4.6775 32.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 4 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 0.04 5 1 -0.10 0.68 0.07 -0.10 0.68 0.07 0.02 -0.11 -0.01 6 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 -0.02 -0.11 0.01 7 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 0.39 -0.35 0.46 8 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 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 0.00 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 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8593 3224.5620 3230.6580 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6199 6.6849 IR Inten -- 59.2506 46.3293 82.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 8 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -0.04 0.02 -0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 21 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 -0.02 0.24 -0.42 0.52 -0.23 0.41 -0.52 23 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 -0.24 -0.42 -0.52 ------------------- - 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 -- 1479.251782048.552752671.72512 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00001 Z -0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22004 0.88098 0.67550 1 imaginary frequencies ignored. Zero-point vibrational energy 486511.4 (Joules/Mol) 116.27902 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.54 178.22 200.34 241.05 315.04 (Kelvin) 337.87 371.19 517.26 562.00 642.56 720.58 798.38 837.26 865.44 970.02 1004.43 1056.88 1110.04 1154.37 1179.54 1262.65 1283.23 1397.13 1405.32 1416.95 1434.23 1523.89 1530.68 1538.08 1576.87 1582.18 1585.25 1669.92 1679.78 1701.13 1724.64 1730.98 1738.40 1788.11 1876.27 1922.04 2002.14 2016.56 2027.89 2036.23 2075.23 2116.03 2221.65 2396.56 2434.06 3019.50 3130.82 4288.67 4321.30 4419.82 4421.60 4554.03 4555.71 4584.89 4599.56 4639.42 4648.19 Zero-point correction= 0.185302 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149540 Sum of electronic and zero-point Energies= 0.134883 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.279 26.393 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.675 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164621D-68 -68.783515 -158.379897 Total V=0 0.281514D+17 16.449500 37.876374 Vib (Bot) 0.173054D-82 -82.761818 -190.566128 Vib (Bot) 1 0.339377D+01 0.530682 1.221941 Vib (Bot) 2 0.164825D+01 0.217022 0.499712 Vib (Bot) 3 0.146057D+01 0.164522 0.378826 Vib (Bot) 4 0.120380D+01 0.080554 0.185483 Vib (Bot) 5 0.903750D+00 -0.043952 -0.101202 Vib (Bot) 6 0.836923D+00 -0.077314 -0.178023 Vib (Bot) 7 0.753617D+00 -0.122849 -0.282871 Vib (Bot) 8 0.509993D+00 -0.292436 -0.673358 Vib (Bot) 9 0.459416D+00 -0.337794 -0.777800 Vib (Bot) 10 0.385040D+00 -0.414495 -0.954409 Vib (Bot) 11 0.327923D+00 -0.484229 -1.114978 Vib (Bot) 12 0.281479D+00 -0.550554 -1.267696 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341887 Vib (Bot) 14 0.247853D+00 -0.605806 -1.394920 Vib (V=0) 0.295936D+03 2.471198 5.690143 Vib (V=0) 1 0.393040D+01 0.594437 1.368742 Vib (V=0) 2 0.222242D+01 0.346825 0.798595 Vib (V=0) 3 0.204378D+01 0.310434 0.714802 Vib (V=0) 4 0.180351D+01 0.256118 0.589734 Vib (V=0) 5 0.153284D+01 0.185498 0.427124 Vib (V=0) 6 0.147491D+01 0.168764 0.388594 Vib (V=0) 7 0.140440D+01 0.147491 0.339610 Vib (V=0) 8 0.121421D+01 0.084293 0.194092 Vib (V=0) 9 0.117902D+01 0.071520 0.164680 Vib (V=0) 10 0.113107D+01 0.053491 0.123168 Vib (V=0) 11 0.109794D+01 0.040579 0.093436 Vib (V=0) 12 0.107379D+01 0.030918 0.071191 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101856D+07 6.007987 13.833901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008761 0.000008101 -0.000001416 2 6 0.000005322 0.000006472 0.000030681 3 6 0.000005807 -0.000013815 0.000006753 4 6 -0.000006943 0.000017403 0.000003881 5 1 0.000002077 0.000003855 0.000010198 6 1 0.000000181 0.000002466 -0.000009548 7 1 -0.000000188 0.000001422 0.000000234 8 1 -0.000002071 -0.000000323 -0.000003284 9 6 -0.000011030 0.000008031 -0.000012429 10 1 0.000010361 0.000023554 0.000015897 11 1 0.000008235 0.000002009 -0.000002326 12 6 -0.000000473 -0.000023598 -0.000036601 13 1 -0.000004056 -0.000009085 -0.000002214 14 1 0.000008041 -0.000009460 0.000003354 15 8 -0.000044467 -0.000013244 0.000009497 16 6 -0.000030850 0.000006251 0.000000368 17 6 -0.000009898 -0.000014091 -0.000002601 18 6 0.000029444 0.000020522 -0.000018786 19 8 0.000008560 0.000019243 0.000002376 20 6 0.000017665 -0.000021273 -0.000007779 21 8 -0.000004095 0.000009149 0.000015396 22 1 0.000004335 -0.000013990 0.000011267 23 1 0.000005281 -0.000009598 -0.000012920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044467 RMS 0.000013698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034122 RMS 0.000006261 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 --- -0.04361 0.00089 0.00232 0.00514 0.00561 Eigenvalues --- 0.00739 0.00815 0.00979 0.01024 0.01115 Eigenvalues --- 0.01119 0.01339 0.01428 0.01519 0.01691 Eigenvalues --- 0.01896 0.02152 0.02239 0.02296 0.02667 Eigenvalues --- 0.02738 0.03073 0.03468 0.03491 0.03687 Eigenvalues --- 0.05052 0.05057 0.05359 0.05913 0.06657 Eigenvalues --- 0.06997 0.07661 0.08356 0.09592 0.10949 Eigenvalues --- 0.11150 0.11699 0.11822 0.14908 0.19746 Eigenvalues --- 0.25198 0.26334 0.26933 0.27948 0.28754 Eigenvalues --- 0.29114 0.30097 0.30424 0.32121 0.32618 Eigenvalues --- 0.34180 0.35183 0.35299 0.36509 0.36666 Eigenvalues --- 0.36926 0.38896 0.48937 0.52918 0.56818 Eigenvalues --- 0.66434 1.17147 1.18053 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 -0.40577 -0.40575 -0.23318 -0.23313 -0.18613 R5 D115 D118 D83 D95 1 -0.18610 0.14583 -0.14579 0.13416 -0.13414 Angle between quadratic step and forces= 72.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036490 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00001 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81525 -0.00001 0.00000 0.00000 0.00000 2.81524 R4 4.10151 0.00000 0.00000 -0.00005 -0.00005 4.10145 R5 4.57975 0.00000 0.00000 -0.00007 -0.00007 4.57969 R6 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 2.81534 -0.00003 0.00000 -0.00009 -0.00009 2.81524 R9 4.10151 0.00000 0.00000 -0.00006 -0.00006 4.10145 R10 4.58027 0.00000 0.00000 -0.00059 -0.00059 4.57969 R11 2.63948 0.00001 0.00000 0.00001 0.00001 2.63950 R12 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 4.83788 0.00001 0.00000 0.00016 0.00016 4.83805 R15 4.83819 0.00000 0.00000 -0.00014 -0.00014 4.83805 R16 2.12410 0.00001 0.00000 -0.00001 -0.00001 2.12409 R17 2.12811 0.00000 0.00000 0.00004 0.00004 2.12815 R18 2.87626 0.00003 0.00000 0.00006 0.00006 2.87632 R19 4.56363 0.00001 0.00000 0.00240 0.00240 4.56603 R20 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R21 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R22 4.56645 0.00000 0.00000 -0.00041 -0.00041 4.56603 R23 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66382 R24 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R25 2.81218 0.00003 0.00000 0.00009 0.00009 2.81227 R26 2.30649 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R27 2.81219 0.00003 0.00000 0.00008 0.00008 2.81227 R28 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R29 2.66475 -0.00001 0.00000 -0.00002 -0.00002 2.66472 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 A1 2.10273 0.00000 0.00000 0.00009 0.00009 2.10281 A2 2.08918 0.00000 0.00000 -0.00012 -0.00012 2.08907 A3 1.61863 0.00000 0.00000 -0.00010 -0.00010 1.61852 A4 1.44822 0.00000 0.00000 -0.00022 -0.00022 1.44800 A5 2.02214 -0.00001 0.00000 -0.00005 -0.00005 2.02209 A6 1.41675 0.00001 0.00000 0.00024 0.00024 1.41699 A7 1.74165 0.00000 0.00000 0.00018 0.00018 1.74184 A8 2.20210 0.00000 0.00000 0.00023 0.00023 2.20233 A9 2.10292 0.00000 0.00000 -0.00011 -0.00011 2.10281 A10 2.08898 0.00000 0.00000 0.00009 0.00009 2.08907 A11 1.61837 0.00000 0.00000 0.00015 0.00015 1.61852 A12 1.44778 0.00000 0.00000 0.00022 0.00022 1.44800 A13 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A14 1.41719 0.00000 0.00000 -0.00021 -0.00021 1.41699 A15 1.74209 0.00000 0.00000 -0.00026 -0.00026 1.74184 A16 2.20255 0.00000 0.00000 -0.00022 -0.00022 2.20233 A17 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A18 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A19 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A20 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A21 2.10777 0.00000 0.00000 0.00002 0.00002 2.10780 A22 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A23 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A24 1.87314 0.00000 0.00000 -0.00015 -0.00015 1.87300 A25 1.98124 -0.00001 0.00000 0.00001 0.00001 1.98125 A26 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A27 1.92008 0.00000 0.00000 0.00023 0.00023 1.92031 A28 1.90522 0.00001 0.00000 -0.00008 -0.00008 1.90514 A29 1.86520 0.00000 0.00000 -0.00082 -0.00082 1.86438 A30 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A31 1.87301 -0.00001 0.00000 -0.00002 -0.00002 1.87300 A32 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A33 1.90513 0.00001 0.00000 0.00000 0.00000 1.90514 A34 1.92019 0.00000 0.00000 0.00011 0.00011 1.92031 A35 1.85517 0.00000 0.00000 -0.00014 -0.00014 1.85503 A36 1.86382 0.00000 0.00000 0.00056 0.00056 1.86438 A37 1.88357 -0.00002 0.00000 -0.00006 -0.00006 1.88351 A38 1.53843 0.00001 0.00000 0.00030 0.00030 1.53872 A39 1.61229 -0.00001 0.00000 -0.00051 -0.00051 1.61178 A40 1.55779 0.00000 0.00000 0.00020 0.00020 1.55799 A41 1.90322 0.00002 0.00000 0.00008 0.00008 1.90330 A42 2.02634 -0.00001 0.00000 -0.00003 -0.00003 2.02631 A43 2.35362 0.00000 0.00000 -0.00005 -0.00005 2.35357 A44 1.53781 0.00001 0.00000 0.00092 0.00092 1.53872 A45 1.61191 -0.00001 0.00000 -0.00013 -0.00013 1.61178 A46 1.55871 0.00000 0.00000 -0.00072 -0.00072 1.55799 A47 1.90325 0.00001 0.00000 0.00004 0.00004 1.90330 A48 2.02636 -0.00001 0.00000 -0.00005 -0.00005 2.02631 A49 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A50 1.73760 0.00000 0.00000 0.00056 0.00056 1.73816 A51 1.87529 0.00000 0.00000 -0.00013 -0.00013 1.87516 A52 1.56371 0.00001 0.00000 0.00056 0.00056 1.56427 A53 2.31619 0.00000 0.00000 -0.00011 -0.00011 2.31608 A54 1.30371 -0.00001 0.00000 -0.00040 -0.00040 1.30332 A55 1.86732 -0.00001 0.00000 -0.00005 -0.00005 1.86726 A56 2.10173 0.00000 0.00000 -0.00018 -0.00018 2.10155 A57 2.19859 0.00001 0.00000 0.00019 0.00019 2.19878 A58 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A59 1.87501 0.00000 0.00000 0.00016 0.00016 1.87516 A60 1.56434 0.00000 0.00000 -0.00007 -0.00007 1.56427 A61 2.31595 0.00000 0.00000 0.00013 0.00013 2.31608 A62 1.30319 0.00000 0.00000 0.00013 0.00013 1.30331 A63 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A64 2.10148 0.00001 0.00000 0.00007 0.00007 2.10155 A65 2.19894 -0.00001 0.00000 -0.00016 -0.00016 2.19878 D1 -2.94884 0.00000 0.00000 -0.00021 -0.00021 -2.94904 D2 0.02362 0.00000 0.00000 -0.00020 -0.00020 0.02342 D3 0.59966 0.00000 0.00000 0.00002 0.00002 0.59968 D4 -2.71106 0.00000 0.00000 0.00002 0.00002 -2.71104 D5 -1.19631 0.00000 0.00000 -0.00011 -0.00011 -1.19642 D6 1.77616 0.00000 0.00000 -0.00011 -0.00011 1.77605 D7 -1.63267 0.00000 0.00000 -0.00008 -0.00008 -1.63275 D8 1.33979 0.00000 0.00000 -0.00008 -0.00008 1.33971 D9 -2.73627 0.00000 0.00000 -0.00102 -0.00102 -2.73730 D10 1.53365 0.00000 0.00000 -0.00091 -0.00091 1.53275 D11 -0.57314 0.00000 0.00000 -0.00071 -0.00071 -0.57385 D12 0.79408 0.00000 0.00000 -0.00084 -0.00084 0.79324 D13 -1.21918 0.00000 0.00000 -0.00073 -0.00073 -1.21990 D14 2.95722 0.00000 0.00000 -0.00053 -0.00053 2.95669 D15 -1.01058 -0.00001 0.00000 -0.00107 -0.00107 -1.01165 D16 -3.02384 0.00000 0.00000 -0.00095 -0.00095 -3.02479 D17 1.15255 0.00000 0.00000 -0.00075 -0.00075 1.15180 D18 -0.92036 -0.00001 0.00000 -0.00127 -0.00127 -0.92163 D19 -2.93362 0.00000 0.00000 -0.00115 -0.00115 -2.93477 D20 1.24277 -0.00001 0.00000 -0.00096 -0.00096 1.24182 D21 2.97890 0.00000 0.00000 0.00021 0.00021 2.97911 D22 1.03601 0.00000 0.00000 0.00014 0.00014 1.03615 D23 0.87101 0.00000 0.00000 0.00032 0.00032 0.87133 D24 -1.07188 0.00000 0.00000 0.00026 0.00026 -1.07162 D25 2.94920 -0.00001 0.00000 -0.00016 -0.00016 2.94904 D26 -0.02333 0.00000 0.00000 -0.00009 -0.00009 -0.02342 D27 -0.59969 0.00000 0.00000 0.00002 0.00002 -0.59968 D28 2.71096 0.00000 0.00000 0.00008 0.00008 2.71104 D29 1.19659 0.00000 0.00000 -0.00018 -0.00018 1.19642 D30 -1.77594 0.00000 0.00000 -0.00011 -0.00011 -1.77605 D31 1.63284 0.00000 0.00000 -0.00008 -0.00008 1.63276 D32 -1.33969 0.00000 0.00000 -0.00002 -0.00002 -1.33971 D33 0.57456 0.00000 0.00000 -0.00071 -0.00071 0.57385 D34 -1.53204 0.00000 0.00000 -0.00070 -0.00070 -1.53274 D35 2.73784 0.00000 0.00000 -0.00054 -0.00054 2.73730 D36 -2.95610 0.00000 0.00000 -0.00058 -0.00058 -2.95669 D37 1.22048 0.00000 0.00000 -0.00058 -0.00058 1.21991 D38 -0.79283 0.00000 0.00000 -0.00041 -0.00041 -0.79324 D39 -1.15104 0.00000 0.00000 -0.00076 -0.00076 -1.15180 D40 3.02554 0.00000 0.00000 -0.00075 -0.00075 3.02479 D41 1.01224 0.00000 0.00000 -0.00059 -0.00059 1.01165 D42 -1.24088 0.00000 0.00000 -0.00094 -0.00094 -1.24182 D43 2.93571 -0.00001 0.00000 -0.00093 -0.00093 2.93477 D44 0.92240 0.00000 0.00000 -0.00077 -0.00077 0.92163 D45 -2.97916 0.00000 0.00000 0.00005 0.00005 -2.97911 D46 -1.03634 0.00000 0.00000 0.00018 0.00018 -1.03615 D47 -0.87148 0.00000 0.00000 0.00014 0.00014 -0.87134 D48 1.07135 0.00000 0.00000 0.00027 0.00027 1.07162 D49 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D50 -2.97341 0.00000 0.00000 0.00029 0.00029 -2.97312 D51 2.97289 0.00000 0.00000 0.00023 0.00023 2.97312 D52 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D53 0.74007 0.00001 0.00000 0.00066 0.00066 0.74073 D54 2.76469 0.00000 0.00000 0.00047 0.00047 2.76516 D55 -1.45803 0.00001 0.00000 0.00048 0.00048 -1.45755 D56 -0.00098 0.00000 0.00000 0.00098 0.00098 0.00000 D57 2.08741 0.00000 0.00000 0.00097 0.00097 2.08838 D58 -2.16640 0.00000 0.00000 0.00086 0.00086 -2.16554 D59 2.16437 0.00001 0.00000 0.00117 0.00117 2.16554 D60 -2.03042 0.00000 0.00000 0.00115 0.00115 -2.02927 D61 -0.00105 0.00000 0.00000 0.00105 0.00105 0.00000 D62 -2.08960 0.00001 0.00000 0.00122 0.00122 -2.08838 D63 -0.00120 0.00000 0.00000 0.00120 0.00120 0.00000 D64 2.02817 0.00000 0.00000 0.00109 0.00109 2.02927 D65 1.83277 0.00001 0.00000 -0.00046 -0.00046 1.83231 D66 -0.06952 0.00000 0.00000 -0.00054 -0.00054 -0.07006 D67 -2.42331 0.00000 0.00000 -0.00050 -0.00050 -2.42381 D68 -0.74089 -0.00001 0.00000 0.00016 0.00016 -0.74073 D69 1.45729 0.00000 0.00000 0.00026 0.00026 1.45755 D70 -2.76541 0.00000 0.00000 0.00024 0.00024 -2.76516 D71 -1.83213 -0.00001 0.00000 -0.00018 -0.00018 -1.83231 D72 0.07014 0.00001 0.00000 -0.00008 -0.00008 0.07006 D73 2.42394 0.00000 0.00000 -0.00013 -0.00013 2.42381 D74 1.62012 -0.00001 0.00000 -0.00090 -0.00090 1.61922 D75 0.01659 0.00000 0.00000 -0.00045 -0.00045 0.01613 D76 -3.12263 0.00000 0.00000 -0.00052 -0.00052 -3.12316 D77 -1.61969 0.00000 0.00000 0.00046 0.00046 -1.61922 D78 -0.01677 0.00000 0.00000 0.00064 0.00064 -0.01613 D79 3.12234 0.00000 0.00000 0.00081 0.00081 3.12316 D80 0.38824 -0.00001 0.00000 0.00001 0.00001 0.38824 D81 0.79527 -0.00001 0.00000 0.00004 0.00005 0.79531 D82 -1.56087 -0.00001 0.00000 -0.00006 -0.00006 -1.56092 D83 2.05064 -0.00001 0.00000 -0.00004 -0.00004 2.05060 D84 1.93910 0.00000 0.00000 0.00015 0.00015 1.93924 D85 2.34613 0.00000 0.00000 0.00019 0.00019 2.34631 D86 -0.01001 0.00000 0.00000 0.00008 0.00008 -0.00992 D87 -2.68169 0.00000 0.00000 0.00010 0.00010 -2.68159 D88 -1.20551 0.00000 0.00000 0.00023 0.00023 -1.20527 D89 -0.79847 0.00000 0.00000 0.00027 0.00027 -0.79820 D90 3.12858 0.00000 0.00000 0.00017 0.00017 3.12875 D91 0.45690 0.00000 0.00000 0.00019 0.00019 0.45709 D92 -0.38839 0.00000 0.00000 0.00015 0.00015 -0.38824 D93 -0.79554 0.00000 0.00000 0.00022 0.00022 -0.79531 D94 1.56059 0.00001 0.00000 0.00034 0.00034 1.56092 D95 -2.05073 0.00000 0.00000 0.00013 0.00013 -2.05060 D96 -1.93847 -0.00001 0.00000 -0.00078 -0.00078 -1.93924 D97 -2.34561 0.00000 0.00000 -0.00070 -0.00070 -2.34631 D98 0.01051 0.00000 0.00000 -0.00059 -0.00059 0.00992 D99 2.68238 -0.00001 0.00000 -0.00080 -0.00080 2.68159 D100 1.20626 0.00000 0.00000 -0.00099 -0.00099 1.20527 D101 0.79912 0.00000 0.00000 -0.00092 -0.00092 0.79820 D102 -3.12794 0.00000 0.00000 -0.00080 -0.00080 -3.12875 D103 -0.45607 -0.00001 0.00000 -0.00101 -0.00101 -0.45709 D104 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D105 -0.00588 0.00000 0.00000 -0.00028 -0.00028 -0.00616 D106 -1.85280 0.00000 0.00000 -0.00025 -0.00025 -1.85306 D107 1.79227 0.00000 0.00000 -0.00012 -0.00012 1.79216 D108 0.00646 0.00000 0.00000 -0.00030 -0.00030 0.00616 D109 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D110 -1.84649 0.00000 0.00000 -0.00041 -0.00041 -1.84690 D111 1.79859 0.00000 0.00000 -0.00027 -0.00027 1.79831 D112 1.85265 0.00000 0.00000 0.00041 0.00041 1.85306 D113 1.84663 0.00000 0.00000 0.00027 0.00027 1.84690 D114 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D115 -2.63841 0.00000 0.00000 0.00044 0.00044 -2.63797 D116 -1.79241 0.00000 0.00000 0.00025 0.00025 -1.79216 D117 -1.79843 0.00000 0.00000 0.00012 0.00012 -1.79831 D118 2.63783 0.00000 0.00000 0.00015 0.00015 2.63797 D119 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002080 0.001800 NO RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.002105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RAM1\ZDO\C10H10O3\SCAN-USER-1\24-Mar-2011\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq\\Title C ard Required\\0,1\C,1.3864260963,1.355284241,0.13583674\C,1.3860863683 ,-1.3556893654,0.1373565312\C,2.3206293167,-0.6991625376,-0.6625624971 \C,2.3209173969,0.6975905216,-0.6631952335\H,1.2275780729,2.4410656947 ,0.0319390071\H,1.226820895,-2.4415480596,0.0349147462\H,2.9275145656, -1.2559332703,-1.3909660719\H,2.9281998013,1.2534353729,-1.3919720628\ C,0.9835949112,0.7616400782,1.4414836059\H,-0.0270527045,1.1461769456, 1.7483288082\H,1.7112684363,1.1320781432,2.2170299273\C,0.9841196435,- 0.7604097874,1.4425780358\H,1.7130090513,-1.1291442645,2.2178138711\H, 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