Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/75034/Gau-5453.inp -scrdir=/home/scan-user-1/run/75034/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5454. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4092870.cx1b/rwf ------------------------------------------------- # opt=modredundant rb3lyp/6-31g geom=connectivity ------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- TSunfreeze ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.35079 -0.82493 -0.91716 C -0.25139 0.60773 -1.12191 C -1.59795 -1.10215 -0.17257 O -2.11874 -2.14409 0.12027 C -1.39277 1.18297 -0.26887 O -1.67193 2.30615 0.07841 O -2.13896 0.12028 0.23499 C 1.62111 1.16454 -0.35139 C 2.50577 0.12988 -0.78983 C 2.24433 -1.14035 -0.34729 C 1.10815 -1.31266 0.51239 C 0.94941 -0.27448 1.62489 C 1.09132 1.17372 1.10504 H 1.75128 2.15488 -0.78352 H 3.23388 0.31542 -1.57621 H 0.0026 -0.41607 2.1569 H 1.64626 1.83972 1.76699 H 0.15777 1.55624 0.75822 H 1.74196 -0.48793 2.35482 H -0.07634 -1.54215 -1.6807 H -0.15706 1.02803 -2.11917 H 2.75127 -2.00515 -0.76922 H 0.82225 -2.32726 0.78269 The following ModRedundant input section has been read: B 1 11 D B 2 8 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4506 estimate D2E/DX2 ! ! R2 R(1,3) 1.4787 estimate D2E/DX2 ! ! R3 R(1,11) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R4 R(1,20) 1.0829 estimate D2E/DX2 ! ! R5 R(2,5) 1.5367 estimate D2E/DX2 ! ! R6 R(2,8) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R7 R(2,21) 1.0863 estimate D2E/DX2 ! ! R8 R(3,4) 1.2011 estimate D2E/DX2 ! ! R9 R(3,7) 1.3976 estimate D2E/DX2 ! ! R10 R(5,6) 1.2083 estimate D2E/DX2 ! ! R11 R(5,7) 1.3928 estimate D2E/DX2 ! ! R12 R(8,9) 1.4302 estimate D2E/DX2 ! ! R13 R(8,13) 1.5498 estimate D2E/DX2 ! ! R14 R(8,14) 1.0883 estimate D2E/DX2 ! ! R15 R(9,10) 1.3703 estimate D2E/DX2 ! ! R16 R(9,15) 1.0876 estimate D2E/DX2 ! ! R17 R(10,11) 1.4351 estimate D2E/DX2 ! ! R18 R(10,22) 1.0876 estimate D2E/DX2 ! ! R19 R(11,12) 1.5299 estimate D2E/DX2 ! ! R20 R(11,23) 1.0882 estimate D2E/DX2 ! ! R21 R(12,13) 1.5452 estimate D2E/DX2 ! ! R22 R(12,16) 1.0952 estimate D2E/DX2 ! ! R23 R(12,19) 1.0984 estimate D2E/DX2 ! ! R24 R(13,17) 1.0907 estimate D2E/DX2 ! ! R25 R(13,18) 1.0668 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3013 estimate D2E/DX2 ! ! A2 A(2,1,11) 106.1322 estimate D2E/DX2 ! ! A3 A(2,1,20) 122.4938 estimate D2E/DX2 ! ! A4 A(3,1,11) 101.5152 estimate D2E/DX2 ! ! A5 A(3,1,20) 116.3982 estimate D2E/DX2 ! ! A6 A(11,1,20) 98.6316 estimate D2E/DX2 ! ! A7 A(1,2,5) 103.9131 estimate D2E/DX2 ! ! A8 A(1,2,8) 105.7339 estimate D2E/DX2 ! ! A9 A(1,2,21) 121.1738 estimate D2E/DX2 ! ! A10 A(5,2,8) 111.0611 estimate D2E/DX2 ! ! A11 A(5,2,21) 115.4224 estimate D2E/DX2 ! ! A12 A(8,2,21) 99.0227 estimate D2E/DX2 ! ! A13 A(1,3,4) 130.6244 estimate D2E/DX2 ! ! A14 A(1,3,7) 108.0202 estimate D2E/DX2 ! ! A15 A(4,3,7) 121.3211 estimate D2E/DX2 ! ! A16 A(2,5,6) 132.7737 estimate D2E/DX2 ! ! A17 A(2,5,7) 108.2485 estimate D2E/DX2 ! ! A18 A(6,5,7) 118.7809 estimate D2E/DX2 ! ! A19 A(3,7,5) 110.7614 estimate D2E/DX2 ! ! A20 A(2,8,9) 104.3148 estimate D2E/DX2 ! ! A21 A(2,8,13) 92.3822 estimate D2E/DX2 ! ! A22 A(2,8,14) 101.6674 estimate D2E/DX2 ! ! A23 A(9,8,13) 120.2542 estimate D2E/DX2 ! ! A24 A(9,8,14) 117.5555 estimate D2E/DX2 ! ! A25 A(13,8,14) 114.1188 estimate D2E/DX2 ! ! A26 A(8,9,10) 116.9752 estimate D2E/DX2 ! ! A27 A(8,9,15) 120.8195 estimate D2E/DX2 ! ! A28 A(10,9,15) 121.2894 estimate D2E/DX2 ! ! A29 A(9,10,11) 117.1164 estimate D2E/DX2 ! ! A30 A(9,10,22) 121.5244 estimate D2E/DX2 ! ! A31 A(11,10,22) 120.3929 estimate D2E/DX2 ! ! A32 A(1,11,10) 96.5661 estimate D2E/DX2 ! ! A33 A(1,11,12) 105.3858 estimate D2E/DX2 ! ! A34 A(1,11,23) 101.7184 estimate D2E/DX2 ! ! A35 A(10,11,12) 115.8652 estimate D2E/DX2 ! ! A36 A(10,11,23) 117.9514 estimate D2E/DX2 ! ! A37 A(12,11,23) 115.138 estimate D2E/DX2 ! ! A38 A(11,12,13) 112.446 estimate D2E/DX2 ! ! A39 A(11,12,16) 110.8052 estimate D2E/DX2 ! ! A40 A(11,12,19) 106.0511 estimate D2E/DX2 ! ! A41 A(13,12,16) 111.3445 estimate D2E/DX2 ! ! A42 A(13,12,19) 109.8418 estimate D2E/DX2 ! ! A43 A(16,12,19) 106.0124 estimate D2E/DX2 ! ! A44 A(8,13,12) 109.9985 estimate D2E/DX2 ! ! A45 A(8,13,17) 113.5787 estimate D2E/DX2 ! ! A46 A(8,13,18) 89.7573 estimate D2E/DX2 ! ! A47 A(12,13,17) 114.508 estimate D2E/DX2 ! ! A48 A(12,13,18) 111.411 estimate D2E/DX2 ! ! A49 A(17,13,18) 115.0603 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 8.5614 estimate D2E/DX2 ! ! D2 D(3,1,2,8) 125.5894 estimate D2E/DX2 ! ! D3 D(3,1,2,21) -123.2569 estimate D2E/DX2 ! ! D4 D(11,1,2,5) -99.7721 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 17.2559 estimate D2E/DX2 ! ! D6 D(11,1,2,21) 128.4096 estimate D2E/DX2 ! ! D7 D(20,1,2,5) 148.5458 estimate D2E/DX2 ! ! D8 D(20,1,2,8) -94.4262 estimate D2E/DX2 ! ! D9 D(20,1,2,21) 16.7275 estimate D2E/DX2 ! ! D10 D(2,1,3,4) 173.8233 estimate D2E/DX2 ! ! D11 D(2,1,3,7) -8.3333 estimate D2E/DX2 ! ! D12 D(11,1,3,4) -74.7045 estimate D2E/DX2 ! ! D13 D(11,1,3,7) 103.139 estimate D2E/DX2 ! ! D14 D(20,1,3,4) 31.0858 estimate D2E/DX2 ! ! D15 D(20,1,3,7) -151.0707 estimate D2E/DX2 ! ! D16 D(2,1,11,10) -72.3628 estimate D2E/DX2 ! ! D17 D(2,1,11,12) 46.7895 estimate D2E/DX2 ! ! D18 D(2,1,11,23) 167.2569 estimate D2E/DX2 ! ! D19 D(3,1,11,10) 174.5253 estimate D2E/DX2 ! ! D20 D(3,1,11,12) -66.3224 estimate D2E/DX2 ! ! D21 D(3,1,11,23) 54.145 estimate D2E/DX2 ! ! D22 D(20,1,11,10) 55.1937 estimate D2E/DX2 ! ! D23 D(20,1,11,12) 174.346 estimate D2E/DX2 ! ! D24 D(20,1,11,23) -65.1866 estimate D2E/DX2 ! ! D25 D(1,2,5,6) 168.5514 estimate D2E/DX2 ! ! D26 D(1,2,5,7) -6.124 estimate D2E/DX2 ! ! D27 D(8,2,5,6) 55.3006 estimate D2E/DX2 ! ! D28 D(8,2,5,7) -119.3748 estimate D2E/DX2 ! ! D29 D(21,2,5,6) -56.36 estimate D2E/DX2 ! ! D30 D(21,2,5,7) 128.9646 estimate D2E/DX2 ! ! D31 D(1,2,8,9) 41.743 estimate D2E/DX2 ! ! D32 D(1,2,8,13) -80.3332 estimate D2E/DX2 ! ! D33 D(1,2,8,14) 164.44 estimate D2E/DX2 ! ! D34 D(5,2,8,9) 153.8404 estimate D2E/DX2 ! ! D35 D(5,2,8,13) 31.7641 estimate D2E/DX2 ! ! D36 D(5,2,8,14) -83.4626 estimate D2E/DX2 ! ! D37 D(21,2,8,9) -84.3614 estimate D2E/DX2 ! ! D38 D(21,2,8,13) 153.5624 estimate D2E/DX2 ! ! D39 D(21,2,8,14) 38.3356 estimate D2E/DX2 ! ! D40 D(1,3,7,5) 4.3096 estimate D2E/DX2 ! ! D41 D(4,3,7,5) -177.6063 estimate D2E/DX2 ! ! D42 D(2,5,7,3) 1.1443 estimate D2E/DX2 ! ! D43 D(6,5,7,3) -174.3983 estimate D2E/DX2 ! ! D44 D(2,8,9,10) -61.6874 estimate D2E/DX2 ! ! D45 D(2,8,9,15) 107.4978 estimate D2E/DX2 ! ! D46 D(13,8,9,10) 39.7617 estimate D2E/DX2 ! ! D47 D(13,8,9,15) -151.0531 estimate D2E/DX2 ! ! D48 D(14,8,9,10) -173.3144 estimate D2E/DX2 ! ! D49 D(14,8,9,15) -4.1293 estimate D2E/DX2 ! ! D50 D(2,8,13,12) 76.3756 estimate D2E/DX2 ! ! D51 D(2,8,13,17) -153.7959 estimate D2E/DX2 ! ! D52 D(2,8,13,18) -36.3887 estimate D2E/DX2 ! ! D53 D(9,8,13,12) -31.7287 estimate D2E/DX2 ! ! D54 D(9,8,13,17) 98.0998 estimate D2E/DX2 ! ! D55 D(9,8,13,18) -144.493 estimate D2E/DX2 ! ! D56 D(14,8,13,12) -179.7148 estimate D2E/DX2 ! ! D57 D(14,8,13,17) -49.8864 estimate D2E/DX2 ! ! D58 D(14,8,13,18) 67.5208 estimate D2E/DX2 ! ! D59 D(8,9,10,11) 0.0551 estimate D2E/DX2 ! ! D60 D(8,9,10,22) 168.8452 estimate D2E/DX2 ! ! D61 D(15,9,10,11) -169.0758 estimate D2E/DX2 ! ! D62 D(15,9,10,22) -0.2857 estimate D2E/DX2 ! ! D63 D(9,10,11,1) 66.3498 estimate D2E/DX2 ! ! D64 D(9,10,11,12) -44.2971 estimate D2E/DX2 ! ! D65 D(9,10,11,23) 173.3585 estimate D2E/DX2 ! ! D66 D(22,10,11,1) -102.574 estimate D2E/DX2 ! ! D67 D(22,10,11,12) 146.7791 estimate D2E/DX2 ! ! D68 D(22,10,11,23) 4.4347 estimate D2E/DX2 ! ! D69 D(1,11,12,13) -57.0879 estimate D2E/DX2 ! ! D70 D(1,11,12,16) 68.2396 estimate D2E/DX2 ! ! D71 D(1,11,12,19) -177.1542 estimate D2E/DX2 ! ! D72 D(10,11,12,13) 48.2919 estimate D2E/DX2 ! ! D73 D(10,11,12,16) 173.6195 estimate D2E/DX2 ! ! D74 D(10,11,12,19) -71.7744 estimate D2E/DX2 ! ! D75 D(23,11,12,13) -168.2997 estimate D2E/DX2 ! ! D76 D(23,11,12,16) -42.9722 estimate D2E/DX2 ! ! D77 D(23,11,12,19) 71.634 estimate D2E/DX2 ! ! D78 D(11,12,13,8) -10.6998 estimate D2E/DX2 ! ! D79 D(11,12,13,17) -140.0268 estimate D2E/DX2 ! ! D80 D(11,12,13,18) 87.2245 estimate D2E/DX2 ! ! D81 D(16,12,13,8) -135.7325 estimate D2E/DX2 ! ! D82 D(16,12,13,17) 94.9405 estimate D2E/DX2 ! ! D83 D(16,12,13,18) -37.8082 estimate D2E/DX2 ! ! D84 D(19,12,13,8) 107.147 estimate D2E/DX2 ! ! D85 D(19,12,13,17) -22.1799 estimate D2E/DX2 ! ! D86 D(19,12,13,18) -154.9287 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350789 -0.824932 -0.917155 2 6 0 -0.251387 0.607733 -1.121910 3 6 0 -1.597948 -1.102153 -0.172575 4 8 0 -2.118743 -2.144089 0.120274 5 6 0 -1.392771 1.182965 -0.268868 6 8 0 -1.671933 2.306150 0.078408 7 8 0 -2.138960 0.120282 0.234993 8 6 0 1.621115 1.164536 -0.351386 9 6 0 2.505766 0.129876 -0.789834 10 6 0 2.244332 -1.140350 -0.347288 11 6 0 1.108155 -1.312659 0.512392 12 6 0 0.949410 -0.274483 1.624890 13 6 0 1.091318 1.173719 1.105036 14 1 0 1.751284 2.154884 -0.783525 15 1 0 3.233881 0.315418 -1.576211 16 1 0 0.002603 -0.416072 2.156898 17 1 0 1.646257 1.839722 1.766986 18 1 0 0.157768 1.556241 0.758222 19 1 0 1.741962 -0.487925 2.354820 20 1 0 -0.076338 -1.542154 -1.680702 21 1 0 -0.157056 1.028025 -2.119168 22 1 0 2.751271 -2.005147 -0.769217 23 1 0 0.822254 -2.327260 0.782689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450632 0.000000 3 C 1.478735 2.374485 0.000000 4 O 2.437642 3.550009 1.201090 0.000000 5 C 2.353222 1.536662 2.296331 3.427500 0.000000 6 O 3.541220 2.518598 3.418332 4.472808 1.208336 7 O 2.327752 2.375232 1.397553 2.267365 1.392828 8 C 2.857705 2.100000 3.941094 5.015575 3.015072 9 C 3.014594 2.817892 4.328900 5.233096 4.071731 10 C 2.675611 3.143954 3.846440 4.501392 4.316534 11 C 2.100000 2.864822 2.799372 3.355280 3.618444 12 C 2.907835 3.124921 3.225671 3.895236 3.346085 13 C 3.188030 2.661295 3.747537 4.720392 2.838732 14 H 3.649092 2.553208 4.711572 5.854496 3.330853 15 H 3.818981 3.526887 5.227454 6.130076 4.885458 16 H 3.121195 3.444311 2.908421 3.410864 3.223093 17 H 4.277054 3.669410 4.789717 5.723429 3.716412 18 H 2.955588 2.145221 3.319033 4.391118 1.896950 19 H 3.898590 4.154704 4.233202 4.758269 4.416126 20 H 1.082929 2.228207 2.187086 2.788774 3.339543 21 H 2.217164 1.086309 3.225377 4.350359 2.230383 22 H 3.322284 3.995934 4.481862 4.952528 5.252379 23 H 2.553917 3.659835 2.875899 3.020233 4.281797 6 7 8 9 10 6 O 0.000000 7 O 2.240681 0.000000 8 C 3.511719 3.946197 0.000000 9 C 4.789905 4.756453 1.430163 0.000000 10 C 5.234187 4.597988 2.387659 1.370281 0.000000 11 C 4.583995 3.560060 2.673151 2.393746 1.435144 12 C 3.990328 3.409646 2.535277 2.901145 2.513172 13 C 3.157835 3.507336 1.549818 2.584726 2.965401 14 H 3.533303 4.506771 1.088337 2.161004 3.360352 15 H 5.546873 5.673268 2.195954 1.087643 2.146794 16 H 3.812439 2.927062 3.377779 3.904756 3.438150 17 H 3.752231 4.430728 2.223513 3.193690 3.702523 18 H 2.091009 2.758751 1.877777 3.153425 3.584341 19 H 4.964231 4.463759 3.173135 3.294530 2.824787 20 H 4.522150 3.269249 3.460433 3.202591 2.706464 21 H 2.959357 3.208429 2.511091 3.108765 3.688913 22 H 6.234620 5.425887 3.390977 2.149190 1.087605 23 H 5.308999 3.880622 3.757252 3.368169 2.169772 11 12 13 14 15 11 C 0.000000 12 C 1.529922 0.000000 13 C 2.556088 1.545210 0.000000 14 H 3.757242 3.513586 2.228206 0.000000 15 H 3.395823 3.976662 3.537845 2.492003 0.000000 16 H 2.174974 1.095228 2.195256 4.279461 4.991227 17 H 3.435268 2.230616 1.090731 2.572054 4.002627 18 H 3.032202 2.174709 1.066826 2.296660 4.056068 19 H 2.115759 1.098405 2.178614 4.102894 4.280677 20 H 2.503068 3.685931 4.061985 4.220571 3.797241 21 H 3.742281 4.115673 3.460514 2.587570 3.507288 22 H 2.195881 3.460296 4.046413 4.278555 2.503832 23 H 1.088217 2.222468 3.526069 4.837948 4.285337 16 17 18 19 20 16 H 0.000000 17 H 2.818198 0.000000 18 H 2.422889 1.820320 0.000000 19 H 1.752058 2.402634 3.039311 0.000000 20 H 4.000183 5.127472 3.950089 4.550060 0.000000 21 H 4.516155 4.360388 2.942363 5.091262 2.608561 22 H 4.317694 4.736707 4.662918 3.616666 3.006748 23 H 2.492572 4.360225 3.940015 2.588554 2.737180 21 22 23 21 H 0.000000 22 H 4.413713 0.000000 23 H 4.542881 2.496653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350789 -0.824932 -0.917155 2 6 0 -0.251387 0.607733 -1.121910 3 6 0 -1.597948 -1.102153 -0.172575 4 8 0 -2.118743 -2.144088 0.120274 5 6 0 -1.392771 1.182965 -0.268868 6 8 0 -1.671933 2.306150 0.078408 7 8 0 -2.138960 0.120282 0.234993 8 6 0 1.621115 1.164536 -0.351386 9 6 0 2.505766 0.129876 -0.789834 10 6 0 2.244332 -1.140350 -0.347288 11 6 0 1.108155 -1.312659 0.512392 12 6 0 0.949410 -0.274483 1.624890 13 6 0 1.091318 1.173719 1.105036 14 1 0 1.751284 2.154884 -0.783525 15 1 0 3.233881 0.315418 -1.576211 16 1 0 0.002603 -0.416072 2.156898 17 1 0 1.646257 1.839722 1.766986 18 1 0 0.157768 1.556241 0.758222 19 1 0 1.741962 -0.487925 2.354820 20 1 0 -0.076338 -1.542154 -1.680702 21 1 0 -0.157056 1.028025 -2.119168 22 1 0 2.751271 -2.005147 -0.769217 23 1 0 0.822254 -2.327260 0.782689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318687 0.8518461 0.6503915 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.3613789857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266807. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.459359172 A.U. after 16 cycles Convg = 0.5632D-08 -V/T = 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21354 -19.16809 -19.16055 -10.34721 -10.33956 Alpha occ. eigenvalues -- -10.24055 -10.23621 -10.23574 -10.23490 -10.21236 Alpha occ. eigenvalues -- -10.20857 -10.20697 -10.19428 -1.15777 -1.09733 Alpha occ. eigenvalues -- -1.05433 -0.88126 -0.82042 -0.77784 -0.77055 Alpha occ. eigenvalues -- -0.70271 -0.64028 -0.63637 -0.62881 -0.57549 Alpha occ. eigenvalues -- -0.53885 -0.52835 -0.50450 -0.49027 -0.46986 Alpha occ. eigenvalues -- -0.46868 -0.44458 -0.44211 -0.44126 -0.42911 Alpha occ. eigenvalues -- -0.42360 -0.42061 -0.39717 -0.38289 -0.36981 Alpha occ. eigenvalues -- -0.35087 -0.33915 -0.32343 -0.30976 -0.28365 Alpha occ. eigenvalues -- -0.26561 -0.25651 Alpha virt. eigenvalues -- -0.07857 -0.04824 0.00343 0.03880 0.07329 Alpha virt. eigenvalues -- 0.09185 0.10261 0.11795 0.11942 0.12416 Alpha virt. eigenvalues -- 0.14008 0.15608 0.16228 0.16720 0.17947 Alpha virt. eigenvalues -- 0.18365 0.19720 0.22091 0.22584 0.24381 Alpha virt. eigenvalues -- 0.25396 0.26828 0.30755 0.34585 0.36867 Alpha virt. eigenvalues -- 0.38006 0.39776 0.41388 0.49010 0.49466 Alpha virt. eigenvalues -- 0.50104 0.53634 0.54097 0.54426 0.56458 Alpha virt. eigenvalues -- 0.57527 0.58920 0.59489 0.61698 0.62418 Alpha virt. eigenvalues -- 0.63090 0.65294 0.65952 0.66709 0.68279 Alpha virt. eigenvalues -- 0.69993 0.71736 0.76013 0.77970 0.79474 Alpha virt. eigenvalues -- 0.80682 0.81691 0.82884 0.84215 0.84450 Alpha virt. eigenvalues -- 0.85105 0.86758 0.87486 0.88356 0.90804 Alpha virt. eigenvalues -- 0.92144 0.92523 0.94439 0.96138 0.97453 Alpha virt. eigenvalues -- 0.98748 1.01267 1.02525 1.06397 1.06973 Alpha virt. eigenvalues -- 1.07380 1.10103 1.13026 1.17262 1.18985 Alpha virt. eigenvalues -- 1.21219 1.24042 1.31790 1.33569 1.35329 Alpha virt. eigenvalues -- 1.38277 1.40496 1.54355 1.58408 1.66423 Alpha virt. eigenvalues -- 1.82180 1.89430 1.99291 2.06560 2.26218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.711059 0.165877 0.156672 -0.090351 -0.028748 0.002798 2 C 0.165877 5.719680 -0.011886 0.003318 0.183780 -0.080353 3 C 0.156672 -0.011886 4.748586 0.570791 -0.008525 0.001467 4 O -0.090351 0.003318 0.570791 7.966235 0.000659 -0.000019 5 C -0.028748 0.183780 -0.008525 0.000659 4.851682 0.485523 6 O 0.002798 -0.080353 0.001467 -0.000019 0.485523 8.041172 7 O -0.120624 -0.137079 0.072944 -0.085804 0.093923 -0.093977 8 C -0.028362 0.188608 0.001271 -0.000016 -0.000938 0.001007 9 C -0.032162 -0.015156 0.001246 0.000005 0.000080 -0.000018 10 C -0.015146 -0.032075 0.000110 0.000074 0.001071 0.000007 11 C 0.183216 -0.020510 -0.007817 -0.002527 -0.001036 0.000049 12 C -0.010735 -0.019927 -0.005093 -0.000621 0.003355 0.000104 13 C -0.020279 -0.013196 0.002595 0.000023 -0.024654 -0.018856 14 H 0.002091 -0.019546 -0.000071 0.000000 0.000686 0.000767 15 H -0.000284 0.001734 0.000007 0.000000 -0.000030 0.000000 16 H -0.004785 0.001375 0.002286 0.000328 0.000389 -0.000051 17 H 0.000214 0.003915 -0.000030 0.000000 0.000580 -0.000119 18 H 0.003083 -0.050076 0.000128 0.000014 -0.001765 0.030383 19 H 0.002889 0.000029 0.000036 -0.000022 -0.000130 -0.000010 20 H 0.362332 -0.029040 -0.027864 0.000881 0.003954 -0.000037 21 H -0.028246 0.367251 0.002188 -0.000028 -0.030019 -0.000062 22 H 0.001482 -0.000030 -0.000047 -0.000003 0.000001 0.000000 23 H -0.024639 0.002159 0.001518 0.003576 0.000021 0.000002 7 8 9 10 11 12 1 C -0.120624 -0.028362 -0.032162 -0.015146 0.183216 -0.010735 2 C -0.137079 0.188608 -0.015156 -0.032075 -0.020510 -0.019927 3 C 0.072944 0.001271 0.001246 0.000110 -0.007817 -0.005093 4 O -0.085804 -0.000016 0.000005 0.000074 -0.002527 -0.000621 5 C 0.093923 -0.000938 0.000080 0.001071 -0.001036 0.003355 6 O -0.093977 0.001007 -0.000018 0.000007 0.000049 0.000104 7 O 8.717974 0.000848 -0.000059 -0.000047 -0.002566 0.003219 8 C 0.000848 5.131726 0.439921 -0.051051 -0.021396 -0.046841 9 C -0.000059 0.439921 4.957620 0.546882 -0.062130 -0.024859 10 C -0.000047 -0.051051 0.546882 5.000855 0.431970 -0.046045 11 C -0.002566 -0.021396 -0.062130 0.431970 5.075707 0.334510 12 C 0.003219 -0.046841 -0.024859 -0.046045 0.334510 5.162864 13 C -0.000746 0.312838 -0.037029 -0.026452 -0.037565 0.297257 14 H 0.000002 0.363906 -0.040443 0.007566 0.000179 0.005967 15 H 0.000000 -0.041559 0.368626 -0.041260 0.004922 -0.000189 16 H 0.001862 0.004529 0.000216 0.005044 -0.035826 0.372023 17 H -0.000007 -0.033546 -0.001203 0.000603 0.003190 -0.030710 18 H -0.004764 -0.084468 0.008401 0.000842 0.002276 -0.041130 19 H 0.000044 -0.001001 0.002887 -0.006107 -0.045209 0.375664 20 H 0.003401 0.001020 -0.000516 -0.005231 -0.011842 0.001440 21 H 0.002539 -0.011413 -0.003692 0.000427 0.001376 0.000213 22 H 0.000000 0.004591 -0.037063 0.368081 -0.042343 0.003986 23 H 0.000054 0.000457 0.007123 -0.037360 0.364909 -0.040653 13 14 15 16 17 18 1 C -0.020279 0.002091 -0.000284 -0.004785 0.000214 0.003083 2 C -0.013196 -0.019546 0.001734 0.001375 0.003915 -0.050076 3 C 0.002595 -0.000071 0.000007 0.002286 -0.000030 0.000128 4 O 0.000023 0.000000 0.000000 0.000328 0.000000 0.000014 5 C -0.024654 0.000686 -0.000030 0.000389 0.000580 -0.001765 6 O -0.018856 0.000767 0.000000 -0.000051 -0.000119 0.030383 7 O -0.000746 0.000002 0.000000 0.001862 -0.000007 -0.004764 8 C 0.312838 0.363906 -0.041559 0.004529 -0.033546 -0.084468 9 C -0.037029 -0.040443 0.368626 0.000216 -0.001203 0.008401 10 C -0.026452 0.007566 -0.041260 0.005044 0.000603 0.000842 11 C -0.037565 0.000179 0.004922 -0.035826 0.003190 0.002276 12 C 0.297257 0.005967 -0.000189 0.372023 -0.030710 -0.041130 13 C 5.186150 -0.043838 0.004130 -0.034082 0.381299 0.363732 14 H -0.043838 0.590676 -0.005908 -0.000126 -0.002900 -0.000358 15 H 0.004130 -0.005908 0.575048 0.000011 -0.000006 -0.000305 16 H -0.034082 -0.000126 0.000011 0.564259 0.002141 -0.009335 17 H 0.381299 -0.002900 -0.000006 0.002141 0.560171 -0.024316 18 H 0.363732 -0.000358 -0.000305 -0.009335 -0.024316 0.613775 19 H -0.033677 -0.000108 -0.000045 -0.035820 -0.007638 0.004419 20 H -0.000014 -0.000040 0.000018 0.000047 0.000005 -0.000215 21 H 0.001163 -0.001095 0.000007 -0.000024 -0.000087 0.002633 22 H 0.000023 -0.000137 -0.005434 -0.000128 0.000008 0.000017 23 H 0.004814 -0.000012 -0.000117 -0.001792 -0.000091 -0.000172 19 20 21 22 23 1 C 0.002889 0.362332 -0.028246 0.001482 -0.024639 2 C 0.000029 -0.029040 0.367251 -0.000030 0.002159 3 C 0.000036 -0.027864 0.002188 -0.000047 0.001518 4 O -0.000022 0.000881 -0.000028 -0.000003 0.003576 5 C -0.000130 0.003954 -0.030019 0.000001 0.000021 6 O -0.000010 -0.000037 -0.000062 0.000000 0.000002 7 O 0.000044 0.003401 0.002539 0.000000 0.000054 8 C -0.001001 0.001020 -0.011413 0.004591 0.000457 9 C 0.002887 -0.000516 -0.003692 -0.037063 0.007123 10 C -0.006107 -0.005231 0.000427 0.368081 -0.037360 11 C -0.045209 -0.011842 0.001376 -0.042343 0.364909 12 C 0.375664 0.001440 0.000213 0.003986 -0.040653 13 C -0.033677 -0.000014 0.001163 0.000023 0.004814 14 H -0.000108 -0.000040 -0.001095 -0.000137 -0.000012 15 H -0.000045 0.000018 0.000007 -0.005434 -0.000117 16 H -0.035820 0.000047 -0.000024 -0.000128 -0.001792 17 H -0.007638 0.000005 -0.000087 0.000008 -0.000091 18 H 0.004419 -0.000215 0.002633 0.000017 -0.000172 19 H 0.585289 -0.000039 0.000010 0.000139 -0.001786 20 H -0.000039 0.532934 -0.002901 0.000853 -0.000466 21 H 0.000010 -0.002901 0.524405 0.000028 -0.000055 22 H 0.000139 0.000853 0.000028 0.567059 -0.005691 23 H -0.001786 -0.000466 -0.000055 -0.005691 0.571721 Mulliken atomic charges: 1 1 C -0.187353 2 C -0.208851 3 C 0.499487 4 O -0.366514 5 C 0.470142 6 O -0.369775 7 O -0.451135 8 C -0.130131 9 C -0.078676 10 C -0.102758 11 C -0.111535 12 C -0.293800 13 C -0.263636 14 H 0.142740 15 H 0.140633 16 H 0.167462 17 H 0.148525 18 H 0.187202 19 H 0.160187 20 H 0.171319 21 H 0.175380 22 H 0.144607 23 H 0.156479 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016034 2 C -0.033471 3 C 0.499487 4 O -0.366514 5 C 0.470142 6 O -0.369775 7 O -0.451135 8 C 0.012610 9 C 0.061957 10 C 0.041850 11 C 0.044944 12 C 0.033849 13 C 0.072091 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1903.5256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7497 Y= -0.5403 Z= -1.9965 Tot= 6.1104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.7571 YY= -83.6261 ZZ= -69.4008 XY= -1.2298 XZ= 2.5571 YZ= -0.7429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8291 YY= -4.6981 ZZ= 9.5272 XY= -1.2298 XZ= 2.5571 YZ= -0.7429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2519 YYY= -6.2442 ZZZ= 0.3391 XYY= 30.6004 XXY= 4.9310 XXZ= -13.2941 XZZ= -2.3785 YZZ= 0.6869 YYZ= -4.9785 XYZ= 0.8718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1309.0608 YYYY= -860.0656 ZZZZ= -383.0167 XXXY= -17.8530 XXXZ= -8.4703 YYYX= -5.3985 YYYZ= -0.5415 ZZZX= -0.4635 ZZZY= -2.8692 XXYY= -382.5905 XXZZ= -258.5159 YYZZ= -186.5042 XXYZ= 3.0810 YYXZ= 3.6664 ZZXY= 3.1566 N-N= 8.163613789857D+02 E-N=-3.060970175980D+03 KE= 6.092515157263D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015202662 -0.009948475 0.013810009 2 6 0.010325674 0.005991115 0.001505315 3 6 0.019140547 0.009786278 -0.012209202 4 8 -0.015428374 -0.032884736 0.008297678 5 6 0.013003980 -0.013515687 -0.017405183 6 8 -0.004102179 0.028954334 -0.005581935 7 8 -0.014062599 0.000603057 0.011795438 8 6 -0.008644748 0.000451420 -0.006915789 9 6 0.002123550 0.001367430 -0.003248147 10 6 0.001451853 -0.003678731 -0.002214683 11 6 -0.015520932 0.001892568 -0.014515421 12 6 -0.001394489 -0.000313861 0.003233827 13 6 0.006089576 -0.010339476 -0.028514458 14 1 -0.000484189 0.000001214 0.000379768 15 1 -0.000172710 0.000171020 0.001055675 16 1 -0.000558594 0.000524614 -0.000092961 17 1 -0.000907448 -0.000565467 0.000071800 18 1 -0.006458380 0.020091054 0.047937018 19 1 0.000279783 0.000177574 0.000628873 20 1 -0.000519310 0.000364111 0.000878109 21 1 0.001034438 0.000114112 0.000637549 22 1 -0.000004058 0.000617762 0.000892736 23 1 -0.000394054 0.000138773 -0.000426017 ------------------------------------------------------------------- Cartesian Forces: Max 0.047937018 RMS 0.011344210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037238713 RMS 0.007713948 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060197 RMS(Int)= 0.00015196 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349895 -0.825053 -0.916477 2 6 0 -0.250956 0.607684 -1.121609 3 6 0 -1.597028 -1.102321 -0.171841 4 8 0 -2.117651 -2.144297 0.121174 5 6 0 -1.392407 1.182836 -0.268620 6 8 0 -1.671794 2.306023 0.078467 7 8 0 -2.138310 0.120080 0.235491 8 6 0 1.621244 1.164630 -0.351350 9 6 0 2.505661 0.129939 -0.789949 10 6 0 2.243749 -1.140226 -0.347699 11 6 0 1.107295 -1.312407 0.511675 12 6 0 0.948714 -0.274388 1.624398 13 6 0 1.091107 1.173830 1.104893 14 1 0 1.751674 2.154994 -0.783375 15 1 0 3.233899 0.315401 -1.576232 16 1 0 0.001783 -0.415887 2.156209 17 1 0 1.646047 1.839695 1.766980 18 1 0 0.157668 1.556536 0.757984 19 1 0 1.741091 -0.488140 2.354427 20 1 0 -0.075285 -1.542337 -1.679908 21 1 0 -0.156774 1.027837 -2.118939 22 1 0 2.750515 -2.005108 -0.769659 23 1 0 0.821103 -2.326991 0.781731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450725 0.000000 3 C 1.478751 2.374466 0.000000 4 O 2.437639 3.549994 1.201090 0.000000 5 C 2.353331 1.536653 2.296341 3.427496 0.000000 6 O 3.541323 2.518595 3.418342 4.472802 1.208336 7 O 2.327818 2.375202 1.397559 2.267354 1.392821 8 C 2.857201 2.099672 3.940631 5.015138 3.014842 9 C 3.013672 2.817299 4.328115 5.232332 4.071279 10 C 2.673917 3.142877 3.844988 4.499978 4.315611 11 C 2.097745 2.863427 2.797266 3.353327 3.617127 12 C 2.906142 3.123750 3.223779 3.893435 3.344827 13 C 3.187154 2.660633 3.746596 4.719512 2.838038 14 H 3.648971 2.553253 4.711463 5.854381 3.330962 15 H 3.818309 3.526517 5.226864 6.129468 4.885182 16 H 3.119694 3.443206 2.906408 3.408924 3.221720 17 H 4.276167 3.668844 4.788739 5.722437 3.715822 18 H 2.955234 2.144799 3.318593 4.390759 1.896391 19 H 3.896736 4.153543 4.231110 4.756066 4.414901 20 H 1.082929 2.228261 2.187141 2.788818 3.339628 21 H 2.217299 1.086309 3.225384 4.350354 2.230358 22 H 3.320637 3.994919 4.480351 4.950959 5.251460 23 H 2.551659 3.658460 2.873408 3.017612 4.280391 6 7 8 9 10 6 O 0.000000 7 O 2.240679 0.000000 8 C 3.511641 3.945848 0.000000 9 C 4.789636 4.755848 1.430086 0.000000 10 C 5.233519 4.596838 2.387444 1.370220 0.000000 11 C 4.583017 3.558405 2.672952 2.393745 1.435165 12 C 3.989422 3.407988 2.535084 2.901143 2.513156 13 C 3.157377 3.506477 1.549766 2.584781 2.965377 14 H 3.533513 4.506766 1.088337 2.160876 3.360122 15 H 5.546749 5.672840 2.195946 1.087643 2.146750 16 H 3.811386 2.925135 3.377653 3.904763 3.438115 17 H 3.751879 4.429886 2.223432 3.193757 3.702573 18 H 2.090551 2.758246 1.877836 3.153465 3.584242 19 H 4.963379 4.462015 3.172892 3.294494 2.824778 20 H 4.522235 3.269321 3.459906 3.201533 2.704513 21 H 2.959331 3.208404 2.510863 3.108214 3.687858 22 H 6.233939 5.424699 3.390793 2.149138 1.087605 23 H 5.307912 3.878744 3.757062 3.368148 2.169780 11 12 13 14 15 11 C 0.000000 12 C 1.529962 0.000000 13 C 2.556080 1.545153 0.000000 14 H 3.757027 3.513404 2.228135 0.000000 15 H 3.395815 3.976675 3.537921 2.491930 0.000000 16 H 2.174947 1.095228 2.195243 4.279334 4.991239 17 H 3.435374 2.230684 1.090731 2.571940 4.002725 18 H 3.032045 2.174560 1.066826 2.296692 4.056128 19 H 2.115857 1.098405 2.178523 4.102691 4.280681 20 H 2.500880 3.684387 4.061176 4.220404 3.796398 21 H 3.740956 4.114665 3.460002 2.587738 3.506959 22 H 2.195865 3.460258 4.046384 4.278355 2.503793 23 H 1.088217 2.222510 3.526057 4.837738 4.285301 16 17 18 19 20 16 H 0.000000 17 H 2.818289 0.000000 18 H 2.422764 1.820308 0.000000 19 H 1.752057 2.402696 3.039172 0.000000 20 H 3.998827 5.126613 3.949759 4.548232 0.000000 21 H 4.515127 4.360005 2.941952 5.090294 2.608675 22 H 4.317621 4.736761 4.662817 3.616634 3.004639 23 H 2.492547 4.360335 3.939859 2.588653 2.734750 21 22 23 21 H 0.000000 22 H 4.412669 0.000000 23 H 4.541476 2.496608 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349769 -0.824934 -0.916783 2 6 0 -0.250567 0.607801 -1.121796 3 6 0 -1.597248 -1.102089 -0.172684 4 8 0 -2.118122 -2.144015 0.120056 5 6 0 -1.392303 1.183049 -0.269253 6 8 0 -1.671696 2.306252 0.077778 7 8 0 -2.138548 0.120357 0.234488 8 6 0 1.621380 1.164474 -0.350723 9 6 0 2.505852 0.129697 -0.789008 10 6 0 2.243598 -1.140459 -0.346937 11 6 0 1.106763 -1.312547 0.511952 12 6 0 0.947846 -0.274569 1.624665 13 6 0 1.090635 1.173660 1.105298 14 1 0 1.752114 2.154845 -0.782640 15 1 0 3.234442 0.315111 -1.574976 16 1 0 0.000674 -0.415979 2.156072 17 1 0 1.645380 1.839421 1.767653 18 1 0 0.157388 1.556501 0.758019 19 1 0 1.739891 -0.488458 2.355014 20 1 0 -0.074928 -1.542211 -1.680138 21 1 0 -0.155915 1.027997 -2.119064 22 1 0 2.750433 -2.005381 -0.768732 23 1 0 0.820332 -2.327109 0.781833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320358 0.8523080 0.6506129 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4672745762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266807. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.459448709 A.U. after 10 cycles Convg = 0.6688D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015267763 -0.010018036 0.013894321 2 6 0.010390529 0.006086404 0.001484918 3 6 0.019028231 0.009778113 -0.012251208 4 8 -0.015401583 -0.032873551 0.008312162 5 6 0.013003192 -0.013514581 -0.017442256 6 8 -0.004123623 0.028953523 -0.005592463 7 8 -0.014057632 0.000568337 0.011794976 8 6 -0.008810731 0.000527228 -0.006947413 9 6 0.002184651 0.001240866 -0.003249329 10 6 0.001620671 -0.003679031 -0.002257451 11 6 -0.015686099 0.001953639 -0.014561460 12 6 -0.001341733 -0.000349537 0.003308677 13 6 0.006124663 -0.010315806 -0.028480658 14 1 -0.000495248 0.000006194 0.000378056 15 1 -0.000167074 0.000177061 0.001067157 16 1 -0.000556358 0.000529534 -0.000087115 17 1 -0.000907131 -0.000578744 0.000090646 18 1 -0.006411607 0.020111615 0.047944185 19 1 0.000274229 0.000171494 0.000627497 20 1 -0.000585075 0.000377734 0.000838985 21 1 0.001005975 0.000096345 0.000627245 22 1 0.000005083 0.000616825 0.000896930 23 1 -0.000361094 0.000134372 -0.000396401 ------------------------------------------------------------------- Cartesian Forces: Max 0.047944185 RMS 0.011353613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037220950 RMS 0.007719850 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059406 RMS(Int)= 0.00015332 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350270 -0.824851 -0.916968 2 6 0 -0.250323 0.607904 -1.121468 3 6 0 -1.597499 -1.101940 -0.172512 4 8 0 -2.118547 -2.143801 0.120153 5 6 0 -1.391716 1.183167 -0.268421 6 8 0 -1.670721 2.306355 0.078970 7 8 0 -2.138201 0.120566 0.235220 8 6 0 1.620128 1.164257 -0.351760 9 6 0 2.505107 0.129750 -0.790077 10 6 0 2.244180 -1.140469 -0.347342 11 6 0 1.108228 -1.312774 0.512485 12 6 0 0.949123 -0.274574 1.624839 13 6 0 1.090548 1.173539 1.104727 14 1 0 1.750005 2.154573 -0.784059 15 1 0 3.233090 0.315434 -1.576543 16 1 0 0.002341 -0.416249 2.156869 17 1 0 1.645343 1.839766 1.766572 18 1 0 0.156894 1.555777 0.757881 19 1 0 1.741703 -0.487803 2.354801 20 1 0 -0.075949 -1.542009 -1.680622 21 1 0 -0.155789 1.028276 -2.118673 22 1 0 2.751269 -2.005186 -0.769253 23 1 0 0.822504 -2.327380 0.782952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450723 0.000000 3 C 1.478707 2.374651 0.000000 4 O 2.437632 3.550178 1.201090 0.000000 5 C 2.353159 1.536683 2.296357 3.427533 0.000000 6 O 3.541177 2.518595 3.418344 4.472821 1.208336 7 O 2.327670 2.375328 1.397542 2.267373 1.392844 8 C 2.856305 2.097752 3.939658 5.014343 3.013056 9 C 3.013394 2.816176 4.327797 5.232182 4.070263 10 C 2.674932 3.143028 3.845849 4.500957 4.315698 11 C 2.099672 2.864345 2.799042 3.355087 3.617908 12 C 2.907235 3.124043 3.224948 3.894700 3.344991 13 C 3.186969 2.659666 3.746297 4.719366 2.836770 14 H 3.647710 2.550949 4.710059 5.853145 3.328652 15 H 3.817821 3.525166 5.226361 6.129162 4.883951 16 H 3.120860 3.443868 2.907865 3.410398 3.222353 17 H 4.275984 3.667670 4.788497 5.722443 3.714302 18 H 2.954611 2.143885 3.317678 4.389898 1.894816 19 H 3.898003 4.153696 4.232582 4.757889 4.414946 20 H 1.082929 2.228269 2.187047 2.788754 3.339481 21 H 2.217205 1.086309 3.225506 4.350498 2.230457 22 H 3.321830 3.995228 4.481489 4.952309 5.251738 23 H 2.553962 3.659736 2.875940 3.020395 4.281599 6 7 8 9 10 6 O 0.000000 7 O 2.240675 0.000000 8 C 3.509929 3.944473 0.000000 9 C 4.788569 4.755168 1.430214 0.000000 10 C 5.233430 4.597265 2.387723 1.370239 0.000000 11 C 4.583513 3.559584 2.672947 2.393494 1.435054 12 C 3.989297 3.408628 2.535237 2.901100 2.513254 13 C 3.155956 3.505655 1.549805 2.584715 2.965468 14 H 3.531179 4.504915 1.088337 2.161047 3.360392 15 H 5.545435 5.671968 2.195960 1.087643 2.146749 16 H 3.811742 2.926230 3.377640 3.904669 3.438228 17 H 3.749932 4.428983 2.223573 3.193712 3.702572 18 H 2.089131 2.756894 1.877670 3.153384 3.584414 19 H 4.963000 4.462778 3.173257 3.294604 2.824896 20 H 4.522098 3.269172 3.459252 3.201515 2.705895 21 H 2.959415 3.208537 2.508854 3.106909 3.687942 22 H 6.234009 5.425376 3.391040 2.149182 1.087605 23 H 5.308791 3.880492 3.757034 3.367946 2.169674 11 12 13 14 15 11 C 0.000000 12 C 1.529871 0.000000 13 C 2.555937 1.545169 0.000000 14 H 3.757047 3.513540 2.228189 0.000000 15 H 3.395606 3.976615 3.537801 2.491988 0.000000 16 H 2.175027 1.095228 2.195136 4.279313 4.991139 17 H 3.435074 2.230525 1.090731 2.572115 4.002617 18 H 3.032135 2.174725 1.066826 2.296550 4.055980 19 H 2.115655 1.098405 2.178703 4.103007 4.280759 20 H 2.502908 3.685545 4.061168 4.219319 3.796138 21 H 3.741824 4.114867 3.459012 2.584915 3.505217 22 H 2.195876 3.460408 4.046490 4.278592 2.503827 23 H 1.088217 2.222345 3.525878 4.837736 4.285161 16 17 18 19 20 16 H 0.000000 17 H 2.818047 0.000000 18 H 2.422796 1.820326 0.000000 19 H 1.752049 2.402681 3.039407 0.000000 20 H 3.999976 5.126635 3.949278 4.549709 0.000000 21 H 4.515741 4.358637 2.941189 5.090279 2.608568 22 H 4.317814 4.736785 4.662980 3.616820 3.006375 23 H 2.492537 4.360009 3.939870 2.588374 2.737376 21 22 23 21 H 0.000000 22 H 4.412914 0.000000 23 H 4.542787 2.496654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350074 -0.825013 -0.917066 2 6 0 -0.250352 0.607750 -1.121621 3 6 0 -1.597426 -1.102299 -0.172889 4 8 0 -2.118343 -2.144243 0.119710 5 6 0 -1.392056 1.182841 -0.268874 6 8 0 -1.671358 2.305996 0.078390 7 8 0 -2.138457 0.120125 0.234649 8 6 0 1.619811 1.164502 -0.351503 9 6 0 2.505091 0.130141 -0.789554 10 6 0 2.244302 -1.140104 -0.346812 11 6 0 1.108180 -1.312579 0.512757 12 6 0 0.948615 -0.274349 1.625017 13 6 0 1.089886 1.173762 1.104859 14 1 0 1.749601 2.154820 -0.783825 15 1 0 3.233223 0.315920 -1.575859 16 1 0 0.001735 -0.416176 2.156832 17 1 0 1.644398 1.840131 1.766799 18 1 0 0.156241 1.555803 0.757773 19 1 0 1.741064 -0.487387 2.355178 20 1 0 -0.075436 -1.542159 -1.680617 21 1 0 -0.155663 1.028086 -2.118826 22 1 0 2.751655 -2.004748 -0.768556 23 1 0 0.822586 -2.327225 0.783212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319571 0.8523245 0.6506626 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4715167482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266807. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.459374506 A.U. after 10 cycles Convg = 0.6149D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015210764 -0.010062773 0.013860801 2 6 0.010447825 0.006016054 0.001477414 3 6 0.019146120 0.009779052 -0.012261312 4 8 -0.015438227 -0.032877326 0.008298585 5 6 0.012865689 -0.013512073 -0.017439526 6 8 -0.004140623 0.028964885 -0.005608159 7 8 -0.014058441 0.000655721 0.011787342 8 6 -0.008864269 0.000455965 -0.006970454 9 6 0.002246772 0.001280830 -0.003276695 10 6 0.001573132 -0.003574976 -0.002281267 11 6 -0.015705927 0.001859600 -0.014514873 12 6 -0.001362059 -0.000308145 0.003246500 13 6 0.006182847 -0.010291738 -0.028395150 14 1 -0.000441114 0.000008606 0.000404589 15 1 -0.000161481 0.000172012 0.001063494 16 1 -0.000557069 0.000503372 -0.000097325 17 1 -0.000906477 -0.000564126 0.000073093 18 1 -0.006343173 0.020085275 0.048043448 19 1 0.000283085 0.000197704 0.000634759 20 1 -0.000526045 0.000365718 0.000873457 21 1 0.000950195 0.000091074 0.000608756 22 1 0.000001397 0.000620030 0.000906371 23 1 -0.000402921 0.000135259 -0.000433848 ------------------------------------------------------------------- Cartesian Forces: Max 0.048043448 RMS 0.011356155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037236736 RMS 0.007734390 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05955 -0.00022 0.00460 0.00640 0.00993 Eigenvalues --- 0.01224 0.01294 0.01912 0.01967 0.02097 Eigenvalues --- 0.02391 0.03117 0.03453 0.03586 0.03648 Eigenvalues --- 0.04242 0.04572 0.04838 0.05198 0.05322 Eigenvalues --- 0.05922 0.06573 0.06666 0.07167 0.07404 Eigenvalues --- 0.08239 0.08326 0.08619 0.09995 0.10421 Eigenvalues --- 0.11305 0.12847 0.14521 0.14835 0.15735 Eigenvalues --- 0.15757 0.19795 0.22900 0.24903 0.24984 Eigenvalues --- 0.25483 0.26479 0.28368 0.28851 0.31290 Eigenvalues --- 0.33687 0.33859 0.34215 0.34729 0.35006 Eigenvalues --- 0.35020 0.35087 0.35091 0.35244 0.35643 Eigenvalues --- 0.35920 0.37897 0.39719 0.43028 0.45232 Eigenvalues --- 0.47487 1.00744 1.04279 RFO step: Lambda=-8.72347198D-02 EMin=-5.95544357D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.04295386 RMS(Int)= 0.00406126 Iteration 2 RMS(Cart)= 0.00657817 RMS(Int)= 0.00025153 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00025144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74130 0.01501 0.00000 0.03332 0.03345 2.77475 R2 2.79440 0.00396 0.00000 0.00906 0.00918 2.80358 R3 3.96843 -0.01796 0.00000 -0.25265 -0.25286 3.71556 R4 2.04644 -0.00099 0.00000 -0.00056 -0.00056 2.04587 R5 2.90387 -0.00910 0.00000 -0.00687 -0.00685 2.89702 R6 3.96842 -0.00316 0.00000 -0.07697 -0.07674 3.89169 R7 2.05283 -0.00045 0.00000 -0.00011 -0.00011 2.05272 R8 2.26973 0.03724 0.00000 0.01159 0.01159 2.28132 R9 2.64099 0.01705 0.00000 0.01058 0.01040 2.65139 R10 2.28342 0.02626 0.00000 0.00943 0.00943 2.29285 R11 2.63206 0.01810 0.00000 0.01485 0.01460 2.64667 R12 2.70262 0.00173 0.00000 0.01601 0.01586 2.71848 R13 2.92873 0.02074 0.00000 0.02553 0.02542 2.95415 R14 2.05666 -0.00021 0.00000 0.00042 0.00042 2.05708 R15 2.58946 -0.00342 0.00000 -0.01396 -0.01426 2.57519 R16 2.05535 -0.00085 0.00000 -0.00118 -0.00118 2.05417 R17 2.71203 -0.00249 0.00000 0.01596 0.01583 2.72786 R18 2.05527 -0.00084 0.00000 -0.00039 -0.00039 2.05489 R19 2.89113 0.00569 0.00000 0.01435 0.01469 2.90582 R20 2.05643 -0.00013 0.00000 0.00041 0.00041 2.05684 R21 2.92002 0.00580 0.00000 0.00134 0.00173 2.92175 R22 2.06968 0.00037 0.00000 0.00037 0.00037 2.07005 R23 2.07569 0.00058 0.00000 0.00003 0.00003 2.07572 R24 2.06118 -0.00076 0.00000 -0.00010 -0.00010 2.06108 R25 2.01601 -0.00273 0.00000 -0.01110 -0.01110 2.00491 A1 1.89021 0.00123 0.00000 -0.00266 -0.00292 1.88729 A2 1.85236 0.00176 0.00000 0.02460 0.02418 1.87654 A3 2.13792 0.00126 0.00000 -0.00780 -0.00799 2.12993 A4 1.77177 0.00355 0.00000 0.01919 0.01901 1.79079 A5 2.03153 -0.00272 0.00000 -0.01613 -0.01644 2.01509 A6 1.72145 -0.00457 0.00000 -0.00391 -0.00346 1.71799 A7 1.81363 0.00262 0.00000 -0.00182 -0.00183 1.81179 A8 1.84540 -0.00129 0.00000 -0.01093 -0.01091 1.83449 A9 2.11488 0.00129 0.00000 0.00467 0.00478 2.11966 A10 1.93838 0.00317 0.00000 0.02461 0.02466 1.96304 A11 2.01450 -0.00619 0.00000 -0.01837 -0.01855 1.99595 A12 1.72827 0.00102 0.00000 0.00637 0.00642 1.73469 A13 2.27983 -0.00023 0.00000 -0.00171 -0.00184 2.27798 A14 1.88531 -0.00226 0.00000 -0.00242 -0.00223 1.88308 A15 2.11745 0.00258 0.00000 0.00366 0.00351 2.12096 A16 2.31734 -0.01239 0.00000 -0.01266 -0.01271 2.30463 A17 1.88929 0.00265 0.00000 0.00431 0.00440 1.89369 A18 2.07312 0.00985 0.00000 0.00779 0.00772 2.08084 A19 1.93315 -0.00373 0.00000 0.00132 0.00119 1.93434 A20 1.82064 -0.01379 0.00000 -0.03412 -0.03347 1.78717 A21 1.61237 0.01844 0.00000 0.04423 0.04376 1.65614 A22 1.77443 0.00156 0.00000 0.01375 0.01315 1.78758 A23 2.09883 -0.00419 0.00000 -0.01180 -0.01182 2.08701 A24 2.05173 -0.00051 0.00000 -0.00670 -0.00674 2.04499 A25 1.99175 0.00194 0.00000 0.00733 0.00709 1.99883 A26 2.04160 0.00465 0.00000 0.00291 0.00264 2.04424 A27 2.10870 -0.00228 0.00000 -0.00028 -0.00012 2.10858 A28 2.11690 -0.00227 0.00000 -0.00191 -0.00181 2.11509 A29 2.04407 -0.00029 0.00000 -0.01160 -0.01187 2.03219 A30 2.12100 0.00052 0.00000 0.00541 0.00556 2.12656 A31 2.10125 -0.00009 0.00000 0.00480 0.00488 2.10613 A32 1.68540 -0.00882 0.00000 0.00036 0.00072 1.68612 A33 1.83933 0.01653 0.00000 0.05965 0.05959 1.89892 A34 1.77532 -0.00224 0.00000 0.00033 0.00039 1.77571 A35 2.02223 -0.00426 0.00000 -0.01992 -0.02053 2.00170 A36 2.05864 0.00097 0.00000 -0.00793 -0.00854 2.05010 A37 2.00954 -0.00016 0.00000 -0.01054 -0.01137 1.99816 A38 1.96255 0.00637 0.00000 0.00341 0.00330 1.96585 A39 1.93392 0.00515 0.00000 0.01355 0.01369 1.94761 A40 1.85094 -0.00876 0.00000 -0.01453 -0.01456 1.83638 A41 1.94333 -0.00718 0.00000 -0.00947 -0.00951 1.93382 A42 1.91710 0.00290 0.00000 0.00724 0.00731 1.92441 A43 1.85027 0.00119 0.00000 -0.00059 -0.00054 1.84972 A44 1.91984 -0.00941 0.00000 -0.01673 -0.01727 1.90256 A45 1.98232 0.00116 0.00000 0.00631 0.00659 1.98891 A46 1.56656 0.02655 0.00000 0.05950 0.05957 1.62613 A47 1.99854 0.00463 0.00000 0.00365 0.00365 2.00219 A48 1.94449 -0.00712 0.00000 -0.00834 -0.00806 1.93642 A49 2.00818 -0.01237 0.00000 -0.03429 -0.03498 1.97320 D1 0.14942 -0.00267 0.00000 0.00501 0.00494 0.15437 D2 2.19195 0.00151 0.00000 0.02719 0.02714 2.21909 D3 -2.15124 0.00253 0.00000 0.02961 0.02965 -2.12159 D4 -1.74135 -0.00797 0.00000 -0.02654 -0.02643 -1.76778 D5 0.30117 -0.00380 0.00000 -0.00436 -0.00423 0.29695 D6 2.24117 -0.00277 0.00000 -0.00194 -0.00172 2.23945 D7 2.59261 -0.00409 0.00000 -0.03669 -0.03665 2.55597 D8 -1.64805 0.00008 0.00000 -0.01451 -0.01445 -1.66249 D9 0.29195 0.00111 0.00000 -0.01209 -0.01195 0.28000 D10 3.03379 -0.00056 0.00000 0.00278 0.00296 3.03674 D11 -0.14544 0.00237 0.00000 -0.01195 -0.01184 -0.15728 D12 -1.30384 0.00336 0.00000 0.03751 0.03730 -1.26654 D13 1.80012 0.00629 0.00000 0.02278 0.02250 1.82262 D14 0.54255 -0.00091 0.00000 0.03825 0.03810 0.58065 D15 -2.63668 0.00202 0.00000 0.02352 0.02330 -2.61338 D16 -1.26297 -0.00093 0.00000 -0.00685 -0.00707 -1.27004 D17 0.81663 -0.00414 0.00000 -0.01114 -0.01109 0.80554 D18 2.91918 0.00134 0.00000 0.00130 0.00159 2.92078 D19 3.04604 -0.00431 0.00000 -0.02010 -0.02069 3.02535 D20 -1.15754 -0.00752 0.00000 -0.02440 -0.02471 -1.18226 D21 0.94501 -0.00204 0.00000 -0.01196 -0.01202 0.93298 D22 0.96331 -0.00099 0.00000 -0.00729 -0.00759 0.95572 D23 3.04291 -0.00420 0.00000 -0.01158 -0.01161 3.03130 D24 -1.13772 0.00128 0.00000 0.00086 0.00107 -1.13665 D25 2.94178 0.00552 0.00000 -0.00275 -0.00279 2.93898 D26 -0.10688 0.00322 0.00000 0.00417 0.00414 -0.10274 D27 0.96518 0.00425 0.00000 0.00014 0.00006 0.96523 D28 -2.08348 0.00196 0.00000 0.00706 0.00699 -2.07650 D29 -0.98367 0.00459 0.00000 -0.01317 -0.01291 -0.99658 D30 2.25086 0.00230 0.00000 -0.00625 -0.00598 2.24488 D31 0.72855 0.00639 0.00000 0.02215 0.02223 0.75078 D32 -1.40208 0.00765 0.00000 0.02723 0.02814 -1.37394 D33 2.87002 0.00086 0.00000 0.00674 0.00678 2.87680 D34 2.68502 0.01022 0.00000 0.02557 0.02551 2.71053 D35 0.55439 0.01148 0.00000 0.03065 0.03142 0.58581 D36 -1.45670 0.00469 0.00000 0.01017 0.01006 -1.44664 D37 -1.47238 0.00500 0.00000 0.01837 0.01835 -1.45403 D38 2.68017 0.00626 0.00000 0.02346 0.02427 2.70444 D39 0.66908 -0.00053 0.00000 0.00297 0.00291 0.67199 D40 0.07522 0.00007 0.00000 0.01566 0.01557 0.09078 D41 -3.09982 0.00262 0.00000 0.00245 0.00225 -3.09757 D42 0.01997 -0.00189 0.00000 -0.01186 -0.01181 0.00816 D43 -3.04382 -0.00249 0.00000 -0.00483 -0.00467 -3.04850 D44 -1.07665 -0.00600 0.00000 0.00194 0.00203 -1.07462 D45 1.87619 -0.00561 0.00000 0.00591 0.00608 1.88227 D46 0.69397 0.00595 0.00000 0.02927 0.02925 0.72322 D47 -2.63637 0.00634 0.00000 0.03324 0.03330 -2.60308 D48 -3.02491 0.00146 0.00000 0.01091 0.01084 -3.01407 D49 -0.07207 0.00185 0.00000 0.01488 0.01489 -0.05718 D50 1.33301 -0.00953 0.00000 -0.04770 -0.04750 1.28551 D51 -2.68424 -0.01040 0.00000 -0.05199 -0.05202 -2.73627 D52 -0.63510 -0.01092 0.00000 -0.05964 -0.05932 -0.69443 D53 -0.55377 -0.00383 0.00000 -0.03237 -0.03234 -0.58611 D54 1.71216 -0.00469 0.00000 -0.03666 -0.03687 1.67530 D55 -2.52188 -0.00521 0.00000 -0.04431 -0.04417 -2.56604 D56 -3.13662 0.00119 0.00000 -0.01050 -0.01031 3.13626 D57 -0.87068 0.00032 0.00000 -0.01479 -0.01484 -0.88552 D58 1.17846 -0.00020 0.00000 -0.02244 -0.02213 1.15633 D59 0.00096 0.00055 0.00000 0.01657 0.01683 0.01779 D60 2.94691 0.00129 0.00000 0.00909 0.00926 2.95617 D61 -2.95093 0.00015 0.00000 0.01239 0.01257 -2.93836 D62 -0.00499 0.00089 0.00000 0.00491 0.00500 0.00001 D63 1.15802 0.00793 0.00000 0.01500 0.01484 1.17286 D64 -0.77313 -0.00486 0.00000 -0.04788 -0.04760 -0.82073 D65 3.02568 0.00038 0.00000 0.01336 0.01332 3.03900 D66 -1.79025 0.00712 0.00000 0.02230 0.02221 -1.76805 D67 2.56178 -0.00567 0.00000 -0.04058 -0.04023 2.52154 D68 0.07740 -0.00042 0.00000 0.02065 0.02068 0.09808 D69 -0.99637 0.00763 0.00000 0.01398 0.01417 -0.98221 D70 1.19101 0.00697 0.00000 0.01456 0.01480 1.20581 D71 -3.09192 0.00608 0.00000 0.01253 0.01273 -3.07919 D72 0.84285 0.00493 0.00000 0.04059 0.04026 0.88311 D73 3.03023 0.00427 0.00000 0.04118 0.04089 3.07112 D74 -1.25270 0.00338 0.00000 0.03914 0.03882 -1.21388 D75 -2.93738 0.00032 0.00000 -0.01777 -0.01760 -2.95498 D76 -0.75001 -0.00034 0.00000 -0.01719 -0.01696 -0.76697 D77 1.25025 -0.00123 0.00000 -0.01922 -0.01903 1.23122 D78 -0.18675 0.00060 0.00000 0.00022 0.00038 -0.18637 D79 -2.44393 0.00344 0.00000 0.00326 0.00347 -2.44046 D80 1.52235 0.02403 0.00000 0.05790 0.05785 1.58020 D81 -2.36898 -0.00553 0.00000 -0.01299 -0.01288 -2.38186 D82 1.65703 -0.00269 0.00000 -0.00995 -0.00978 1.64724 D83 -0.65988 0.01790 0.00000 0.04469 0.04459 -0.61529 D84 1.87007 -0.00446 0.00000 -0.01104 -0.01096 1.85911 D85 -0.38711 -0.00161 0.00000 -0.00801 -0.00787 -0.39498 D86 -2.70402 0.01898 0.00000 0.04664 0.04651 -2.65751 Item Value Threshold Converged? Maximum Force 0.037239 0.000450 NO RMS Force 0.007714 0.000300 NO Maximum Displacement 0.258548 0.001800 NO RMS Displacement 0.044458 0.001200 NO Predicted change in Energy=-2.388904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301298 -0.840749 -0.877408 2 6 0 -0.222584 0.605698 -1.117417 3 6 0 -1.576537 -1.123358 -0.173887 4 8 0 -2.089333 -2.173526 0.128736 5 6 0 -1.402654 1.173579 -0.320457 6 8 0 -1.705535 2.307840 -0.014071 7 8 0 -2.147957 0.104538 0.192603 8 6 0 1.598075 1.179711 -0.344884 9 6 0 2.471386 0.131455 -0.800878 10 6 0 2.200969 -1.133290 -0.371536 11 6 0 1.046993 -1.289411 0.481533 12 6 0 0.953278 -0.269289 1.628300 13 6 0 1.114917 1.189379 1.141814 14 1 0 1.736766 2.167246 -0.781349 15 1 0 3.198534 0.315377 -1.587669 16 1 0 0.025904 -0.388490 2.199024 17 1 0 1.711352 1.825255 1.797183 18 1 0 0.174206 1.613391 0.895039 19 1 0 1.767838 -0.533275 2.316293 20 1 0 -0.014886 -1.564218 -1.630169 21 1 0 -0.124317 1.009086 -2.121191 22 1 0 2.698485 -2.001967 -0.796170 23 1 0 0.757848 -2.302654 0.754331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 1.483592 2.390204 0.000000 4 O 2.446567 3.572357 1.207224 0.000000 5 C 2.362350 1.533036 2.308168 3.446217 0.000000 6 O 3.553989 2.512728 3.437339 4.500037 1.213324 7 O 2.334233 2.382095 1.403056 2.279713 1.400556 8 C 2.823731 2.059392 3.925752 5.006544 3.000835 9 C 2.939186 2.753648 4.284082 5.193965 4.040423 10 C 2.569597 3.074740 3.782687 4.442865 4.279060 11 C 1.966192 2.785661 2.709255 3.277600 3.565149 12 C 2.859913 3.112429 3.221378 3.890025 3.380820 13 C 3.194424 2.689557 3.784673 4.754227 2.911469 14 H 3.634689 2.527929 4.709041 5.857438 3.325019 15 H 3.753655 3.465469 5.183633 6.091159 4.849049 16 H 3.126665 3.471158 2.956105 3.456396 3.290688 17 H 4.279226 3.704365 4.836285 5.763607 3.821795 18 H 3.064388 2.285360 3.420161 4.477897 2.038960 19 H 3.817799 4.129092 4.211180 4.727959 4.462939 20 H 1.082630 2.239327 2.180337 2.787172 3.337181 21 H 2.236114 1.086251 3.232376 4.364914 2.214463 22 H 3.217721 3.928837 4.408515 4.879353 5.208622 23 H 2.433420 3.594885 2.775190 2.917958 4.231683 6 7 8 9 10 6 O 0.000000 7 O 2.256765 0.000000 8 C 3.506558 3.934164 0.000000 9 C 4.775184 4.725046 1.438557 0.000000 10 C 5.218230 4.556713 2.390432 1.362732 0.000000 11 C 4.556561 3.497754 2.661432 2.385861 1.443524 12 C 4.050711 3.437824 2.531564 2.892430 2.510492 13 C 3.246841 3.567104 1.563267 2.594854 2.977336 14 H 3.529577 4.504933 1.088560 2.164369 3.358120 15 H 5.522319 5.639042 2.202966 1.087020 2.138400 16 H 3.894337 2.999079 3.376750 3.905142 3.448683 17 H 3.897261 4.519935 2.240091 3.193201 3.700818 18 H 2.200493 2.857008 1.937237 3.217034 3.640911 19 H 5.056367 4.500035 3.169385 3.263986 2.787839 20 H 4.523593 3.264542 3.432600 3.121630 2.584544 21 H 2.937170 3.204211 2.480124 3.041568 3.613588 22 H 6.211401 5.376155 3.396710 2.145480 1.087399 23 H 5.283498 3.814947 3.747149 3.358538 2.172001 11 12 13 14 15 11 C 0.000000 12 C 1.537695 0.000000 13 C 2.566122 1.546126 0.000000 14 H 3.744214 3.515247 2.245324 0.000000 15 H 3.389111 3.965535 3.543363 2.493259 0.000000 16 H 2.191816 1.095426 2.189363 4.282693 4.989996 17 H 3.445787 2.233900 1.090679 2.601236 3.993578 18 H 3.059249 2.165434 1.060953 2.357674 4.122529 19 H 2.111327 1.098422 2.184775 4.109643 4.243586 20 H 2.379578 3.637554 4.067264 4.208634 3.723003 21 H 3.664591 4.105379 3.495055 2.569073 3.436163 22 H 2.206283 3.453400 4.055633 4.278722 2.499321 23 H 1.088433 2.221844 3.531563 4.826656 4.277383 16 17 18 19 20 16 H 0.000000 17 H 2.811205 0.000000 18 H 2.393720 1.794872 0.000000 19 H 1.751870 2.415642 3.027837 0.000000 20 H 4.005835 5.120074 4.063204 4.451461 0.000000 21 H 4.543131 4.403347 3.090623 5.064621 2.622016 22 H 4.326336 4.727318 4.722603 3.565191 2.872205 23 H 2.507370 4.363066 3.961798 2.567199 2.613091 21 22 23 21 H 0.000000 22 H 4.334781 0.000000 23 H 4.473753 2.502107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316172 -0.824242 -0.873733 2 6 0 -0.222077 0.623973 -1.096951 3 6 0 -1.588167 -1.100015 -0.161677 4 8 0 -2.110883 -2.147536 0.133041 5 6 0 -1.387686 1.196276 -0.282074 6 8 0 -1.673867 2.330282 0.040862 7 8 0 -2.141157 0.130119 0.225024 8 6 0 1.612538 1.166494 -0.334748 9 6 0 2.468741 0.113424 -0.811619 10 6 0 2.186939 -1.153116 -0.395080 11 6 0 1.039123 -1.305709 0.466892 12 6 0 0.968502 -0.298615 1.626753 13 6 0 1.143369 1.163830 1.156452 14 1 0 1.759187 2.157542 -0.760520 15 1 0 3.190733 0.298156 -1.602955 16 1 0 0.045087 -0.413579 2.204722 17 1 0 1.753570 1.784409 1.813809 18 1 0 0.205641 1.602146 0.923718 19 1 0 1.786142 -0.580796 2.303782 20 1 0 -0.045601 -1.541865 -1.637864 21 1 0 -0.128235 1.038378 -2.096653 22 1 0 2.669869 -2.022481 -0.834873 23 1 0 0.740204 -2.318646 0.730125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229652 0.8618165 0.6540707 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.0732925280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266807. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.479970669 A.U. after 15 cycles Convg = 0.3158D-08 -V/T = 2.0055 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 0.018966202 -0.012398964 0.021445755 2 6 0.015417107 0.009861212 0.009680183 3 6 0.011318182 0.006797932 -0.009637537 4 8 -0.009759561 -0.021575181 0.005707970 5 6 0.016550763 -0.007276902 -0.010831305 6 8 -0.002036744 0.018337620 -0.005958869 7 8 -0.012162301 -0.000014507 0.009041357 8 6 -0.023202696 0.000439089 -0.004195135 9 6 0.005984109 -0.001652606 -0.003406925 10 6 0.008384247 -0.001530325 -0.003604603 11 6 -0.025223617 0.004005511 -0.017522109 12 6 0.000486219 -0.001462307 0.004560260 13 6 0.009697068 -0.012989634 -0.031616630 14 1 -0.000329233 0.000201945 0.001301915 15 1 0.000733996 0.001052733 0.001461314 16 1 -0.000884229 -0.000926101 -0.001249685 17 1 0.001091020 -0.001305490 -0.000159083 18 1 -0.013463109 0.019414897 0.034408389 19 1 0.000068079 0.001312710 0.000866645 20 1 -0.003151397 0.001075118 -0.002109676 21 1 0.000053989 -0.001647579 -0.000534013 22 1 0.000569408 0.000559037 0.001499999 23 1 0.000892498 -0.000278208 0.000851783 ------------------------------------------------------------------- Cartesian Forces: Max 0.034408389 RMS 0.010786786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024340939 RMS 0.005620630 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.06D-02 DEPred=-2.39D-02 R= 8.63D-01 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1224D+00 Trust test= 8.63D-01 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08284155 RMS(Int)= 0.02294362 Iteration 2 RMS(Cart)= 0.03028797 RMS(Int)= 0.00478102 Iteration 3 RMS(Cart)= 0.00746851 RMS(Int)= 0.00149942 Iteration 4 RMS(Cart)= 0.00001688 RMS(Int)= 0.00149937 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77475 0.01142 0.06691 0.00000 0.06758 2.84233 R2 2.80358 0.00311 0.01836 0.00000 0.01905 2.82263 R3 3.71556 -0.02228 -0.50572 0.00000 -0.50661 3.20895 R4 2.04587 -0.00008 -0.00113 0.00000 -0.00113 2.04474 R5 2.89702 -0.01149 -0.01370 0.00000 -0.01360 2.88341 R6 3.89169 -0.01624 -0.15347 0.00000 -0.15248 3.73921 R7 2.05272 -0.00011 -0.00022 0.00000 -0.00022 2.05250 R8 2.28132 0.02434 0.02319 0.00000 0.02319 2.30451 R9 2.65139 0.01303 0.02080 0.00000 0.01976 2.67115 R10 2.29285 0.01615 0.01885 0.00000 0.01885 2.31170 R11 2.64667 0.01493 0.02921 0.00000 0.02782 2.67449 R12 2.71848 0.00590 0.03173 0.00000 0.03086 2.74934 R13 2.95415 0.00614 0.05083 0.00000 0.05010 3.00425 R14 2.05708 -0.00038 0.00084 0.00000 0.00084 2.05792 R15 2.57519 -0.00229 -0.02853 0.00000 -0.03031 2.54488 R16 2.05417 -0.00039 -0.00236 0.00000 -0.00236 2.05181 R17 2.72786 0.00548 0.03167 0.00000 0.03098 2.75884 R18 2.05489 -0.00077 -0.00078 0.00000 -0.00078 2.05411 R19 2.90582 0.00227 0.02938 0.00000 0.03132 2.93714 R20 2.05684 0.00024 0.00082 0.00000 0.00082 2.05766 R21 2.92175 0.00396 0.00346 0.00000 0.00577 2.92753 R22 2.07005 0.00020 0.00075 0.00000 0.00075 2.07080 R23 2.07572 0.00027 0.00006 0.00000 0.00006 2.07578 R24 2.06108 -0.00026 -0.00020 0.00000 -0.00020 2.06089 R25 2.00491 0.01169 -0.02220 0.00000 -0.02220 1.98271 A1 1.88729 0.00068 -0.00584 0.00000 -0.00724 1.88005 A2 1.87654 0.00026 0.04836 0.00000 0.04593 1.92246 A3 2.12993 -0.00065 -0.01597 0.00000 -0.01714 2.11279 A4 1.79079 0.00219 0.03802 0.00000 0.03696 1.82775 A5 2.01509 -0.00124 -0.03288 0.00000 -0.03472 1.98037 A6 1.71799 -0.00061 -0.00691 0.00000 -0.00422 1.71377 A7 1.81179 0.00256 -0.00367 0.00000 -0.00375 1.80804 A8 1.83449 0.00170 -0.02182 0.00000 -0.02200 1.81249 A9 2.11966 -0.00056 0.00956 0.00000 0.01027 2.12993 A10 1.96304 -0.00103 0.04932 0.00000 0.04962 2.01266 A11 1.99595 -0.00349 -0.03710 0.00000 -0.03813 1.95782 A12 1.73469 0.00096 0.01283 0.00000 0.01320 1.74789 A13 2.27798 0.00018 -0.00369 0.00000 -0.00444 2.27354 A14 1.88308 -0.00228 -0.00446 0.00000 -0.00343 1.87965 A15 2.12096 0.00215 0.00702 0.00000 0.00613 2.12709 A16 2.30463 -0.01000 -0.02542 0.00000 -0.02568 2.27895 A17 1.89369 0.00268 0.00880 0.00000 0.00929 1.90298 A18 2.08084 0.00754 0.01544 0.00000 0.01503 2.09588 A19 1.93434 -0.00349 0.00239 0.00000 0.00170 1.93605 A20 1.78717 -0.00541 -0.06694 0.00000 -0.06275 1.72441 A21 1.65614 0.00806 0.08753 0.00000 0.08429 1.74042 A22 1.78758 0.00170 0.02630 0.00000 0.02270 1.81028 A23 2.08701 -0.00207 -0.02365 0.00000 -0.02386 2.06315 A24 2.04499 -0.00146 -0.01349 0.00000 -0.01381 2.03118 A25 1.99883 0.00128 0.01417 0.00000 0.01283 2.01167 A26 2.04424 0.00228 0.00528 0.00000 0.00354 2.04778 A27 2.10858 -0.00167 -0.00023 0.00000 0.00080 2.10938 A28 2.11509 -0.00059 -0.00361 0.00000 -0.00289 2.11220 A29 2.03219 -0.00170 -0.02375 0.00000 -0.02546 2.00673 A30 2.12656 0.00107 0.01112 0.00000 0.01206 2.13862 A31 2.10613 0.00068 0.00976 0.00000 0.01024 2.11638 A32 1.68612 -0.00192 0.00144 0.00000 0.00370 1.68982 A33 1.89892 0.00716 0.11918 0.00000 0.11858 2.01750 A34 1.77571 -0.00006 0.00078 0.00000 0.00105 1.77676 A35 2.00170 -0.00383 -0.04106 0.00000 -0.04456 1.95714 A36 2.05010 0.00067 -0.01708 0.00000 -0.02088 2.02922 A37 1.99816 -0.00041 -0.02275 0.00000 -0.02776 1.97040 A38 1.96585 0.00365 0.00659 0.00000 0.00576 1.97161 A39 1.94761 0.00279 0.02738 0.00000 0.02829 1.97589 A40 1.83638 -0.00512 -0.02911 0.00000 -0.02922 1.80716 A41 1.93382 -0.00416 -0.01902 0.00000 -0.01913 1.91468 A42 1.92441 0.00180 0.01461 0.00000 0.01496 1.93936 A43 1.84972 0.00093 -0.00109 0.00000 -0.00082 1.84890 A44 1.90256 -0.00464 -0.03455 0.00000 -0.03762 1.86494 A45 1.98891 -0.00075 0.01318 0.00000 0.01467 2.00358 A46 1.62613 0.01993 0.11914 0.00000 0.11945 1.74559 A47 2.00219 0.00204 0.00729 0.00000 0.00731 2.00950 A48 1.93642 -0.00491 -0.01613 0.00000 -0.01404 1.92239 A49 1.97320 -0.00897 -0.06996 0.00000 -0.07381 1.89939 D1 0.15437 -0.00069 0.00989 0.00000 0.00956 0.16393 D2 2.21909 0.00000 0.05429 0.00000 0.05400 2.27309 D3 -2.12159 0.00223 0.05929 0.00000 0.05946 -2.06213 D4 -1.76778 -0.00363 -0.05285 0.00000 -0.05215 -1.81993 D5 0.29695 -0.00294 -0.00845 0.00000 -0.00772 0.28923 D6 2.23945 -0.00071 -0.00345 0.00000 -0.00225 2.23720 D7 2.55597 -0.00264 -0.07330 0.00000 -0.07296 2.48301 D8 -1.66249 -0.00195 -0.02889 0.00000 -0.02853 -1.69102 D9 0.28000 0.00028 -0.02389 0.00000 -0.02306 0.25695 D10 3.03674 -0.00057 0.00591 0.00000 0.00692 3.04366 D11 -0.15728 0.00064 -0.02368 0.00000 -0.02304 -0.18033 D12 -1.26654 0.00097 0.07460 0.00000 0.07339 -1.19315 D13 1.82262 0.00218 0.04500 0.00000 0.04343 1.86604 D14 0.58065 0.00102 0.07620 0.00000 0.07525 0.65590 D15 -2.61338 0.00223 0.04661 0.00000 0.04529 -2.56809 D16 -1.27004 0.00161 -0.01414 0.00000 -0.01558 -1.28562 D17 0.80554 -0.00120 -0.02219 0.00000 -0.02192 0.78362 D18 2.92078 0.00151 0.00319 0.00000 0.00499 2.92577 D19 3.02535 -0.00022 -0.04138 0.00000 -0.04486 2.98049 D20 -1.18226 -0.00303 -0.04942 0.00000 -0.05120 -1.23345 D21 0.93298 -0.00032 -0.02405 0.00000 -0.02429 0.90870 D22 0.95572 0.00066 -0.01518 0.00000 -0.01706 0.93866 D23 3.03130 -0.00215 -0.02323 0.00000 -0.02339 3.00791 D24 -1.13665 0.00057 0.00215 0.00000 0.00352 -1.13313 D25 2.93898 0.00476 -0.00559 0.00000 -0.00596 2.93302 D26 -0.10274 0.00151 0.00828 0.00000 0.00804 -0.09470 D27 0.96523 0.00182 0.00011 0.00000 -0.00016 0.96507 D28 -2.07650 -0.00144 0.01398 0.00000 0.01384 -2.06266 D29 -0.99658 0.00350 -0.02582 0.00000 -0.02422 -1.02080 D30 2.24488 0.00024 -0.01195 0.00000 -0.01022 2.23466 D31 0.75078 0.00408 0.04445 0.00000 0.04500 0.79578 D32 -1.37394 0.00502 0.05629 0.00000 0.06162 -1.31232 D33 2.87680 0.00101 0.01356 0.00000 0.01407 2.89087 D34 2.71053 0.00756 0.05101 0.00000 0.05061 2.76113 D35 0.58581 0.00850 0.06285 0.00000 0.06722 0.65303 D36 -1.44664 0.00449 0.02013 0.00000 0.01967 -1.42696 D37 -1.45403 0.00358 0.03670 0.00000 0.03660 -1.41743 D38 2.70444 0.00452 0.04854 0.00000 0.05322 2.75765 D39 0.67199 0.00051 0.00581 0.00000 0.00567 0.67766 D40 0.09078 0.00063 0.03113 0.00000 0.03054 0.12132 D41 -3.09757 0.00166 0.00450 0.00000 0.00327 -3.09429 D42 0.00816 -0.00124 -0.02363 0.00000 -0.02326 -0.01510 D43 -3.04850 -0.00288 -0.00934 0.00000 -0.00829 -3.05679 D44 -1.07462 -0.00113 0.00405 0.00000 0.00463 -1.06999 D45 1.88227 -0.00098 0.01215 0.00000 0.01322 1.89549 D46 0.72322 0.00441 0.05849 0.00000 0.05816 0.78138 D47 -2.60308 0.00457 0.06659 0.00000 0.06675 -2.53633 D48 -3.01407 0.00089 0.02168 0.00000 0.02135 -2.99272 D49 -0.05718 0.00105 0.02978 0.00000 0.02994 -0.02724 D50 1.28551 -0.00479 -0.09499 0.00000 -0.09371 1.19180 D51 -2.73627 -0.00661 -0.10405 0.00000 -0.10424 -2.84051 D52 -0.69443 -0.00649 -0.11865 0.00000 -0.11682 -0.81124 D53 -0.58611 -0.00286 -0.06468 0.00000 -0.06425 -0.65036 D54 1.67530 -0.00469 -0.07373 0.00000 -0.07478 1.60052 D55 -2.56604 -0.00456 -0.08833 0.00000 -0.08736 -2.65340 D56 3.13626 0.00142 -0.02062 0.00000 -0.01939 3.11687 D57 -0.88552 -0.00041 -0.02967 0.00000 -0.02992 -0.91543 D58 1.15633 -0.00028 -0.04427 0.00000 -0.04250 1.11383 D59 0.01779 0.00058 0.03366 0.00000 0.03512 0.05291 D60 2.95617 0.00089 0.01852 0.00000 0.01957 2.97573 D61 -2.93836 0.00054 0.02513 0.00000 0.02610 -2.91227 D62 0.00001 0.00085 0.00999 0.00000 0.01054 0.01055 D63 1.17286 0.00240 0.02969 0.00000 0.02885 1.20171 D64 -0.82073 -0.00348 -0.09519 0.00000 -0.09326 -0.91399 D65 3.03900 0.00140 0.02664 0.00000 0.02638 3.06538 D66 -1.76805 0.00204 0.04441 0.00000 0.04388 -1.72417 D67 2.52154 -0.00384 -0.08047 0.00000 -0.07823 2.44331 D68 0.09808 0.00104 0.04136 0.00000 0.04142 0.13950 D69 -0.98221 0.00479 0.02833 0.00000 0.02907 -0.95313 D70 1.20581 0.00428 0.02960 0.00000 0.03074 1.23655 D71 -3.07919 0.00385 0.02546 0.00000 0.02640 -3.05279 D72 0.88311 0.00475 0.08051 0.00000 0.07827 0.96138 D73 3.07112 0.00424 0.08178 0.00000 0.07994 -3.13212 D74 -1.21388 0.00381 0.07764 0.00000 0.07560 -1.13828 D75 -2.95498 0.00052 -0.03519 0.00000 -0.03398 -2.98896 D76 -0.76697 0.00001 -0.03392 0.00000 -0.03231 -0.79927 D77 1.23122 -0.00042 -0.03806 0.00000 -0.03665 1.19457 D78 -0.18637 -0.00092 0.00075 0.00000 0.00166 -0.18471 D79 -2.44046 0.00250 0.00694 0.00000 0.00828 -2.43218 D80 1.58020 0.01784 0.11569 0.00000 0.11547 1.69568 D81 -2.38186 -0.00415 -0.02576 0.00000 -0.02518 -2.40704 D82 1.64724 -0.00073 -0.01957 0.00000 -0.01856 1.62868 D83 -0.61529 0.01461 0.08918 0.00000 0.08863 -0.52665 D84 1.85911 -0.00386 -0.02192 0.00000 -0.02154 1.83756 D85 -0.39498 -0.00044 -0.01574 0.00000 -0.01492 -0.40990 D86 -2.65751 0.01490 0.09302 0.00000 0.09228 -2.56523 Item Value Threshold Converged? Maximum Force 0.024341 0.000450 NO RMS Force 0.005621 0.000300 NO Maximum Displacement 0.506633 0.001800 NO RMS Displacement 0.087165 0.001200 NO Predicted change in Energy=-2.897077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207532 -0.865569 -0.791217 2 6 0 -0.168466 0.604828 -1.105400 3 6 0 -1.534380 -1.163294 -0.173246 4 8 0 -2.031583 -2.228556 0.151053 5 6 0 -1.419345 1.150679 -0.423103 6 8 0 -1.765827 2.302569 -0.200482 7 8 0 -2.163948 0.070629 0.108000 8 6 0 1.549464 1.209009 -0.331478 9 6 0 2.403124 0.137171 -0.820476 10 6 0 2.116408 -1.114940 -0.416003 11 6 0 0.924876 -1.235423 0.418917 12 6 0 0.956773 -0.260714 1.629154 13 6 0 1.161380 1.216637 1.210187 14 1 0 1.702411 2.190850 -0.777045 15 1 0 3.129951 0.318669 -1.606405 16 1 0 0.074231 -0.343181 2.273471 17 1 0 1.834449 1.790184 1.848447 18 1 0 0.236742 1.710258 1.163138 19 1 0 1.802859 -0.622820 2.228838 20 1 0 0.102132 -1.600918 -1.522082 21 1 0 -0.061215 0.974297 -2.121115 22 1 0 2.597444 -1.991538 -0.842291 23 1 0 0.631503 -2.246500 0.696910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504096 0.000000 3 C 1.493672 2.420927 0.000000 4 O 2.464299 3.616344 1.219493 0.000000 5 C 2.381019 1.525837 2.330264 3.481913 0.000000 6 O 3.579714 2.500553 3.473689 4.552505 1.223300 7 O 2.347897 2.395757 1.413513 2.303394 1.415278 8 C 2.757221 1.978705 3.893964 4.987343 2.970795 9 C 2.796760 2.629251 4.196910 5.119293 3.974465 10 C 2.367207 2.941687 3.659170 4.332150 4.199360 11 C 1.698106 2.627825 2.530573 3.130290 3.449325 12 C 2.753117 3.081090 3.204551 3.871364 3.442343 13 C 3.196110 2.739479 3.852932 4.815198 3.054853 14 H 3.604133 2.474563 4.700178 5.859627 3.309470 15 H 3.633971 3.348500 5.099622 6.018177 4.773734 16 H 3.121633 3.517725 3.040829 3.534650 3.425477 17 H 4.265036 3.760579 4.915210 5.829033 4.019462 18 H 3.263705 2.555863 3.630441 4.656595 2.360490 19 H 3.636115 4.063298 4.147203 4.647422 4.534389 20 H 1.082032 2.261009 2.165421 2.783173 3.330755 21 H 2.274895 1.086134 3.245567 4.393560 2.181484 22 H 3.022962 3.802709 4.266799 4.740337 5.117014 23 H 2.196696 3.466749 2.573239 2.718512 4.123255 6 7 8 9 10 6 O 0.000000 7 O 2.288061 0.000000 8 C 3.493449 3.908769 0.000000 9 C 4.738512 4.660970 1.454886 0.000000 10 C 5.176637 4.472314 2.393598 1.346695 0.000000 11 C 4.487864 3.367977 2.632195 2.367557 1.459917 12 C 4.162997 3.487492 2.521001 2.872443 2.501424 13 C 3.426044 3.685913 1.589779 2.613574 2.998803 14 H 3.517610 4.497485 1.089006 2.170364 3.351118 15 H 5.466363 5.570105 2.217225 1.085774 2.121217 16 H 4.062788 3.141647 3.372145 3.902177 3.464010 17 H 4.174043 4.687558 2.273995 3.190453 3.694182 18 H 2.494108 3.092735 2.051431 3.332048 3.742804 19 H 5.214884 4.551306 3.158326 3.199409 2.708446 20 H 4.524723 3.253667 3.377573 2.967789 2.348807 21 H 2.891167 3.194849 2.419127 2.909538 3.466174 22 H 6.155437 5.275076 3.406273 2.137671 1.086987 23 H 5.219822 3.678375 3.720320 3.335115 2.173464 11 12 13 14 15 11 C 0.000000 12 C 1.554267 0.000000 13 C 2.587400 1.549181 0.000000 14 H 3.711365 3.515101 2.278354 0.000000 15 H 3.373350 3.940461 3.551733 2.496151 0.000000 16 H 2.226895 1.095822 2.178416 4.286948 4.982861 17 H 3.467733 2.241559 1.090575 2.659168 3.972365 18 H 3.115193 2.149500 1.049205 2.478602 4.239995 19 H 2.102843 1.098455 2.198351 4.118514 4.166133 20 H 2.139620 3.529426 4.065208 4.182520 3.586030 21 H 3.508134 4.077508 3.556830 2.529209 3.298229 22 H 2.227070 3.434471 4.070299 4.277582 2.490882 23 H 1.088865 2.217708 3.540839 4.796818 4.257652 16 17 18 19 20 16 H 0.000000 17 H 2.798260 0.000000 18 H 2.340056 1.740317 0.000000 19 H 1.751669 2.443007 3.005278 0.000000 20 H 3.998613 5.085367 4.265257 4.233031 0.000000 21 H 4.589824 4.473995 3.378867 4.994762 2.649010 22 H 4.334934 4.703579 4.826796 3.454937 2.615584 23 H 2.533519 4.366685 4.003641 2.520956 2.370852 21 22 23 21 H 0.000000 22 H 4.183304 0.000000 23 H 4.335281 2.509795 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256489 -0.818064 -0.786607 2 6 0 -0.165039 0.661328 -1.042224 3 6 0 -1.575317 -1.086817 -0.138903 4 8 0 -2.106900 -2.143463 0.157887 5 6 0 -1.370483 1.228924 -0.298639 6 8 0 -1.661174 2.383728 -0.018660 7 8 0 -2.143471 0.159004 0.212021 8 6 0 1.599557 1.161995 -0.300060 9 6 0 2.392021 0.077484 -0.859103 10 6 0 2.065200 -1.177637 -0.496550 11 6 0 0.895570 -1.284028 0.370631 12 6 0 1.005290 -0.362748 1.617609 13 6 0 1.259167 1.121189 1.252315 14 1 0 1.780148 2.154488 -0.710278 15 1 0 3.101634 0.261737 -1.659980 16 1 0 0.140044 -0.435869 2.286060 17 1 0 1.974899 1.639636 1.891294 18 1 0 0.355157 1.653722 1.254945 19 1 0 1.853191 -0.783821 2.174712 20 1 0 -0.000452 -1.534340 -1.556143 21 1 0 -0.073222 1.068135 -2.045103 22 1 0 2.495679 -2.054626 -0.973122 23 1 0 0.568419 -2.292981 0.616824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091547 0.8808508 0.6619849 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.8348884680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266661. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.505264412 A.U. after 15 cycles Convg = 0.4496D-08 -V/T = 2.0056 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 0.010467342 -0.009333280 0.022351637 2 6 0.020010766 0.013382025 0.020050994 3 6 -0.005157762 0.001201177 -0.004613487 4 8 0.000219162 0.000056198 -0.000081288 5 6 0.017833357 0.007287415 0.002095860 6 8 0.000330811 -0.001525735 -0.006500002 7 8 -0.008695210 -0.001555852 0.003571307 8 6 -0.043169342 0.000792745 0.000656187 9 6 0.014890227 -0.000395896 -0.004929005 10 6 0.021080599 -0.003661583 -0.001550166 11 6 -0.024771187 0.002792770 -0.009448594 12 6 0.002972577 -0.003622606 0.005781805 13 6 0.017487390 -0.020880256 -0.037899677 14 1 -0.000013676 0.000538427 0.002710347 15 1 0.002533435 0.002785208 0.002103701 16 1 -0.002015314 -0.003454959 -0.003023621 17 1 0.005790263 -0.003185406 -0.001540471 18 1 -0.025809745 0.019816387 0.014489122 19 1 -0.000328322 0.003561586 0.001750745 20 1 -0.010278456 0.002364769 -0.010759349 21 1 -0.000442616 -0.005132939 -0.002776419 22 1 0.001334657 0.000312830 0.002267021 23 1 0.005731043 -0.002143025 0.005293353 ------------------------------------------------------------------- Cartesian Forces: Max 0.043169342 RMS 0.011714765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031410055 RMS 0.005585965 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00479 0.00684 0.00974 0.01234 Eigenvalues --- 0.01304 0.01909 0.02013 0.02099 0.02459 Eigenvalues --- 0.02696 0.03093 0.03372 0.03837 0.03879 Eigenvalues --- 0.04510 0.04703 0.04995 0.05578 0.05815 Eigenvalues --- 0.06024 0.06510 0.06929 0.07270 0.07723 Eigenvalues --- 0.08062 0.08427 0.08984 0.09345 0.10829 Eigenvalues --- 0.11684 0.12628 0.15045 0.15757 0.15908 Eigenvalues --- 0.17165 0.19805 0.23009 0.24903 0.25151 Eigenvalues --- 0.26022 0.28011 0.28793 0.29720 0.33445 Eigenvalues --- 0.33853 0.34214 0.34413 0.34752 0.35006 Eigenvalues --- 0.35027 0.35090 0.35105 0.35246 0.35625 Eigenvalues --- 0.35907 0.39520 0.41957 0.45290 0.47136 Eigenvalues --- 0.52327 1.01832 1.21991 RFO step: Lambda=-3.11464484D-02 EMin= 8.08993614D-04 Quartic linear search produced a step of 0.22120. Iteration 1 RMS(Cart)= 0.07723657 RMS(Int)= 0.01240782 Iteration 2 RMS(Cart)= 0.01822783 RMS(Int)= 0.00114014 Iteration 3 RMS(Cart)= 0.00007759 RMS(Int)= 0.00113855 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00113855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84233 0.00464 0.01495 0.03654 0.05202 2.89435 R2 2.82263 0.00382 0.00421 0.01101 0.01539 2.83802 R3 3.20895 -0.00414 -0.11206 0.07914 -0.03230 3.17665 R4 2.04474 0.00272 -0.00025 0.00603 0.00578 2.05053 R5 2.88341 -0.01065 -0.00301 -0.03257 -0.03566 2.84775 R6 3.73921 -0.02929 -0.03373 -0.31626 -0.35099 3.38822 R7 2.05250 0.00081 -0.00005 0.00332 0.00327 2.05577 R8 2.30451 -0.00017 0.00513 0.01871 0.02384 2.32835 R9 2.67115 0.00486 0.00437 0.03261 0.03687 2.70802 R10 2.31170 -0.00270 0.00417 0.01128 0.01545 2.32716 R11 2.67449 0.00832 0.00615 0.02723 0.03309 2.70758 R12 2.74934 0.01273 0.00683 0.04199 0.04753 2.79687 R13 3.00425 -0.01838 0.01108 -0.01047 0.00217 3.00642 R14 2.05792 -0.00063 0.00019 -0.00204 -0.00185 2.05607 R15 2.54488 0.00562 -0.00670 0.00247 -0.00547 2.53941 R16 2.05181 0.00064 -0.00052 0.00142 0.00090 2.05271 R17 2.75884 0.01922 0.00685 0.04256 0.04964 2.80848 R18 2.05411 -0.00055 -0.00017 -0.00354 -0.00372 2.05039 R19 2.93714 -0.00462 0.00693 -0.01265 -0.00618 2.93096 R20 2.05766 0.00180 0.00018 0.00500 0.00518 2.06284 R21 2.92753 -0.00019 0.00128 0.00527 0.00773 2.93526 R22 2.07080 0.00011 0.00017 0.00060 0.00076 2.07157 R23 2.07578 -0.00047 0.00001 0.00020 0.00022 2.07600 R24 2.06089 0.00100 -0.00004 0.00177 0.00173 2.06262 R25 1.98271 0.03141 -0.00491 0.05835 0.05344 2.03615 A1 1.88005 -0.00073 -0.00160 -0.01258 -0.01528 1.86478 A2 1.92246 -0.00319 0.01016 -0.03840 -0.02923 1.89324 A3 2.11279 -0.00441 -0.00379 -0.02383 -0.02666 2.08614 A4 1.82775 0.00292 0.00818 0.05827 0.06782 1.89557 A5 1.98037 0.00032 -0.00768 -0.00557 -0.01622 1.96415 A6 1.71377 0.00655 -0.00093 0.03799 0.03629 1.75006 A7 1.80804 0.00169 -0.00083 0.01251 0.01263 1.82067 A8 1.81249 0.00745 -0.00487 0.06944 0.06342 1.87591 A9 2.12993 -0.00398 0.00227 -0.03380 -0.03245 2.09748 A10 2.01266 -0.00644 0.01098 -0.03307 -0.02417 1.98850 A11 1.95782 0.00053 -0.00843 -0.02424 -0.03378 1.92404 A12 1.74789 0.00024 0.00292 0.01109 0.01584 1.76373 A13 2.27354 0.00030 -0.00098 -0.00217 -0.00374 2.26980 A14 1.87965 -0.00113 -0.00076 0.00675 0.00656 1.88621 A15 2.12709 0.00078 0.00136 -0.00153 -0.00081 2.12628 A16 2.27895 -0.00454 -0.00568 -0.02718 -0.03442 2.24453 A17 1.90298 0.00289 0.00205 0.01064 0.01170 1.91469 A18 2.09588 0.00221 0.00333 0.02620 0.02801 2.12388 A19 1.93605 -0.00313 0.00038 -0.01422 -0.01333 1.92272 A20 1.72441 0.01028 -0.01388 0.03935 0.02722 1.75164 A21 1.74042 -0.00679 0.01864 0.04964 0.06784 1.80827 A22 1.81028 0.00074 0.00502 -0.00210 0.00276 1.81304 A23 2.06315 -0.00209 -0.00528 -0.04670 -0.05346 2.00969 A24 2.03118 -0.00253 -0.00305 -0.01456 -0.01906 2.01212 A25 2.01167 0.00193 0.00284 0.00693 0.00690 2.01856 A26 2.04778 -0.00116 0.00078 0.00099 0.00035 2.04813 A27 2.10938 -0.00136 0.00018 -0.01243 -0.01161 2.09777 A28 2.11220 0.00248 -0.00064 0.01284 0.01287 2.12507 A29 2.00673 -0.00422 -0.00563 -0.00871 -0.01445 1.99228 A30 2.13862 0.00181 0.00267 0.00398 0.00657 2.14519 A31 2.11638 0.00225 0.00227 0.00851 0.01081 2.12719 A32 1.68982 0.00979 0.00082 0.01282 0.01558 1.70540 A33 2.01750 -0.00917 0.02623 -0.01569 0.00922 2.02672 A34 1.77676 0.00619 0.00023 0.05966 0.05986 1.83662 A35 1.95714 -0.00415 -0.00986 -0.03438 -0.04597 1.91117 A36 2.02922 -0.00016 -0.00462 0.00800 -0.00007 2.02915 A37 1.97040 -0.00086 -0.00614 -0.01744 -0.02439 1.94601 A38 1.97161 -0.00141 0.00127 -0.00217 -0.00279 1.96882 A39 1.97589 -0.00102 0.00626 0.00212 0.00858 1.98448 A40 1.80716 0.00117 -0.00646 -0.00802 -0.01344 1.79372 A41 1.91468 0.00132 -0.00423 -0.00348 -0.00671 1.90798 A42 1.93936 -0.00015 0.00331 0.00398 0.00731 1.94668 A43 1.84890 0.00015 -0.00018 0.00837 0.00796 1.85686 A44 1.86494 0.00618 -0.00832 0.00933 0.00026 1.86521 A45 2.00358 -0.00474 0.00325 -0.03237 -0.02963 1.97396 A46 1.74559 0.00626 0.02642 0.14651 0.17371 1.91929 A47 2.00950 -0.00325 0.00162 -0.02347 -0.02281 1.98669 A48 1.92239 -0.00189 -0.00311 -0.02770 -0.03586 1.88653 A49 1.89939 -0.00132 -0.01633 -0.05058 -0.06887 1.83052 D1 0.16393 0.00193 0.00212 -0.01358 -0.01183 0.15210 D2 2.27309 -0.00133 0.01194 -0.01530 -0.00415 2.26894 D3 -2.06213 0.00267 0.01315 0.03515 0.04736 -2.01477 D4 -1.81993 0.00050 -0.01154 -0.05602 -0.06851 -1.88844 D5 0.28923 -0.00277 -0.00171 -0.05774 -0.06083 0.22840 D6 2.23720 0.00123 -0.00050 -0.00729 -0.00932 2.22788 D7 2.48301 -0.00277 -0.01614 -0.05990 -0.07635 2.40666 D8 -1.69102 -0.00604 -0.00631 -0.06162 -0.06866 -1.75968 D9 0.25695 -0.00204 -0.00510 -0.01117 -0.01716 0.23979 D10 3.04366 -0.00114 0.00153 -0.02637 -0.02416 3.01950 D11 -0.18033 -0.00192 -0.00510 0.01673 0.01244 -0.16788 D12 -1.19315 -0.00369 0.01623 -0.04734 -0.03153 -1.22468 D13 1.86604 -0.00446 0.00961 -0.00425 0.00507 1.87111 D14 0.65590 0.00559 0.01665 0.02520 0.04076 0.69666 D15 -2.56809 0.00481 0.01002 0.06830 0.07737 -2.49072 D16 -1.28562 0.00623 -0.00345 0.07441 0.06937 -1.21625 D17 0.78362 0.00369 -0.00485 0.03552 0.02832 0.81194 D18 2.92577 0.00188 0.00110 0.04715 0.04719 2.97295 D19 2.98049 0.00701 -0.00992 0.07594 0.06578 3.04627 D20 -1.23345 0.00446 -0.01132 0.03705 0.02473 -1.20872 D21 0.90870 0.00265 -0.00537 0.04868 0.04359 0.95229 D22 0.93866 0.00339 -0.00377 0.05073 0.04522 0.98388 D23 3.00791 0.00084 -0.00517 0.01184 0.00418 3.01208 D24 -1.13313 -0.00097 0.00078 0.02347 0.02304 -1.11009 D25 2.93302 0.00514 -0.00132 0.11111 0.10829 3.04132 D26 -0.09470 -0.00096 0.00178 0.00693 0.00844 -0.08626 D27 0.96507 -0.00185 -0.00004 0.03545 0.03593 1.00100 D28 -2.06266 -0.00795 0.00306 -0.06873 -0.06392 -2.12657 D29 -1.02080 0.00169 -0.00536 0.05970 0.05339 -0.96741 D30 2.23466 -0.00441 -0.00226 -0.04448 -0.04645 2.18820 D31 0.79578 -0.00030 0.00995 0.02996 0.04130 0.83708 D32 -1.31232 0.00081 0.01363 0.05365 0.06799 -1.24433 D33 2.89087 0.00103 0.00311 0.02821 0.03191 2.92278 D34 2.76113 0.00331 0.01119 0.07233 0.08396 2.84509 D35 0.65303 0.00443 0.01487 0.09602 0.11065 0.76369 D36 -1.42696 0.00465 0.00435 0.07059 0.07457 -1.35239 D37 -1.41743 0.00096 0.00810 0.03417 0.04208 -1.37535 D38 2.75765 0.00208 0.01177 0.05786 0.06878 2.82643 D39 0.67766 0.00230 0.00125 0.03243 0.03270 0.71035 D40 0.12132 0.00148 0.00676 -0.01055 -0.00485 0.11647 D41 -3.09429 0.00077 0.00072 0.02808 0.02792 -3.06638 D42 -0.01510 -0.00036 -0.00514 0.00273 -0.00165 -0.01675 D43 -3.05679 -0.00519 -0.00183 -0.08473 -0.08868 3.13772 D44 -1.06999 0.00493 0.00102 -0.00788 -0.00572 -1.07571 D45 1.89549 0.00496 0.00292 0.00231 0.00603 1.90152 D46 0.78138 0.00247 0.01287 0.05958 0.07129 0.85267 D47 -2.53633 0.00250 0.01477 0.06977 0.08304 -2.45328 D48 -2.99272 -0.00107 0.00472 -0.02340 -0.01784 -3.01056 D49 -0.02724 -0.00104 0.00662 -0.01322 -0.00609 -0.03333 D50 1.19180 0.00402 -0.02073 0.01878 -0.00296 1.18884 D51 -2.84051 0.00123 -0.02306 -0.02955 -0.05409 -2.89460 D52 -0.81124 0.00143 -0.02584 -0.01477 -0.04353 -0.85478 D53 -0.65036 -0.00334 -0.01421 -0.04243 -0.05527 -0.70562 D54 1.60052 -0.00613 -0.01654 -0.09076 -0.10640 1.49413 D55 -2.65340 -0.00593 -0.01932 -0.07598 -0.09584 -2.74924 D56 3.11687 0.00172 -0.00429 0.04694 0.04344 -3.12287 D57 -0.91543 -0.00107 -0.00662 -0.00139 -0.00769 -0.92312 D58 1.11383 -0.00087 -0.00940 0.01339 0.00287 1.11670 D59 0.05291 -0.00006 0.00777 -0.02511 -0.01750 0.03541 D60 2.97573 -0.00066 0.00433 -0.00515 -0.00113 2.97460 D61 -2.91227 0.00032 0.00577 -0.03261 -0.02681 -2.93908 D62 0.01055 -0.00028 0.00233 -0.01266 -0.01044 0.00012 D63 1.20171 -0.00875 0.00638 -0.04960 -0.04429 1.15742 D64 -0.91399 -0.00199 -0.02063 -0.02536 -0.04543 -0.95942 D65 3.06538 0.00372 0.00584 0.02816 0.03372 3.09910 D66 -1.72417 -0.00811 0.00971 -0.06869 -0.05993 -1.78410 D67 2.44331 -0.00135 -0.01730 -0.04445 -0.06107 2.38224 D68 0.13950 0.00436 0.00916 0.00907 0.01808 0.15758 D69 -0.95313 0.00074 0.00643 0.05711 0.06288 -0.89025 D70 1.23655 0.00054 0.00680 0.05232 0.05847 1.29502 D71 -3.05279 0.00092 0.00584 0.05852 0.06393 -2.98886 D72 0.96138 0.00485 0.01731 0.04133 0.05783 1.01921 D73 -3.13212 0.00465 0.01768 0.03654 0.05342 -3.07870 D74 -1.13828 0.00503 0.01672 0.04274 0.05888 -1.07940 D75 -2.98896 -0.00024 -0.00752 0.00270 -0.00452 -2.99347 D76 -0.79927 -0.00045 -0.00715 -0.00210 -0.00893 -0.80820 D77 1.19457 -0.00006 -0.00811 0.00410 -0.00347 1.19110 D78 -0.18471 -0.00236 0.00037 -0.00468 -0.00446 -0.18917 D79 -2.43218 0.00128 0.00183 0.04889 0.05091 -2.38127 D80 1.69568 0.00700 0.02554 0.15634 0.18028 1.87596 D81 -2.40704 -0.00098 -0.00557 -0.00303 -0.00835 -2.41539 D82 1.62868 0.00266 -0.00411 0.05055 0.04703 1.67570 D83 -0.52665 0.00838 0.01961 0.15799 0.17640 -0.35026 D84 1.83756 -0.00189 -0.00477 -0.01353 -0.01834 1.81923 D85 -0.40990 0.00175 -0.00330 0.04004 0.03703 -0.37287 D86 -2.56523 0.00747 0.02041 0.14749 0.16640 -2.39883 Item Value Threshold Converged? Maximum Force 0.031410 0.000450 NO RMS Force 0.005586 0.000300 NO Maximum Displacement 0.457747 0.001800 NO RMS Displacement 0.079903 0.001200 NO Predicted change in Energy=-2.425405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212257 -0.900758 -0.750332 2 6 0 -0.111077 0.592195 -1.077017 3 6 0 -1.581342 -1.128903 -0.176739 4 8 0 -2.151115 -2.179999 0.120997 5 6 0 -1.353753 1.191390 -0.470657 6 8 0 -1.673099 2.377871 -0.388087 7 8 0 -2.183753 0.149988 0.057990 8 6 0 1.414793 1.198887 -0.357035 9 6 0 2.360667 0.160679 -0.823898 10 6 0 2.144075 -1.100803 -0.414568 11 6 0 0.930408 -1.267073 0.426923 12 6 0 1.001196 -0.297122 1.635135 13 6 0 1.120007 1.191052 1.206323 14 1 0 1.543401 2.181018 -0.807236 15 1 0 3.095868 0.395442 -1.588295 16 1 0 0.166775 -0.406614 2.337607 17 1 0 1.852257 1.759019 1.783016 18 1 0 0.177045 1.672897 1.405368 19 1 0 1.900592 -0.636649 2.166798 20 1 0 0.048668 -1.632770 -1.507632 21 1 0 0.000126 0.919986 -2.108346 22 1 0 2.683324 -1.951977 -0.817040 23 1 0 0.698645 -2.285426 0.744493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531623 0.000000 3 C 1.501817 2.436054 0.000000 4 O 2.480896 3.644454 1.232108 0.000000 5 C 2.399649 1.506967 2.349882 3.514556 0.000000 6 O 3.607588 2.470461 3.514336 4.611057 1.231478 7 O 2.375763 2.404116 1.433025 2.331067 1.432790 8 C 2.685234 1.792967 3.798413 4.935695 2.770887 9 C 2.784241 2.521864 4.197770 5.169891 3.870925 10 C 2.388525 2.896686 3.733106 4.460958 4.182355 11 C 1.681011 2.608334 2.586964 3.228437 3.473770 12 C 2.743592 3.063300 3.262552 3.971763 3.492250 13 C 3.158971 2.662300 3.819992 4.821012 2.988604 14 H 3.547241 2.309641 4.595337 5.790469 3.079960 15 H 3.650480 3.253401 5.117852 6.089779 4.656369 16 H 3.150113 3.568540 3.146355 3.664815 3.570990 17 H 4.213607 3.660048 4.895951 5.857060 3.959765 18 H 3.379689 2.722713 3.666752 4.681318 2.468736 19 H 3.611583 4.009888 4.225913 4.794117 4.570410 20 H 1.085093 2.271875 2.163814 2.791224 3.319334 21 H 2.281319 1.087866 3.229566 4.382660 2.142119 22 H 3.081217 3.788018 4.390309 4.929879 5.128228 23 H 2.231939 3.500607 2.717453 2.919074 4.216299 6 7 8 9 10 6 O 0.000000 7 O 2.328780 0.000000 8 C 3.305457 3.771203 0.000000 9 C 4.623542 4.629212 1.480039 0.000000 10 C 5.164561 4.529667 2.413242 1.343800 0.000000 11 C 4.552813 3.441246 2.632523 2.376693 1.486183 12 C 4.289623 3.582066 2.525440 2.846856 2.480597 13 C 3.428137 3.649290 1.590927 2.592818 2.988077 14 H 3.249663 4.331903 1.088027 2.179443 3.359367 15 H 5.302223 5.535784 2.233280 1.086249 2.126569 16 H 4.309049 3.321362 3.375838 3.889743 3.459203 17 H 4.186263 4.674834 2.254981 3.099867 3.618442 18 H 2.671423 3.115774 2.205169 3.467656 3.856785 19 H 5.327854 4.663447 3.158310 3.129164 2.634042 20 H 4.505897 3.257776 3.347903 3.004878 2.422500 21 H 2.807917 3.170999 2.268515 2.792582 3.398381 22 H 6.157110 5.373302 3.427640 2.137163 1.085021 23 H 5.352966 3.835459 3.723798 3.347476 2.199096 11 12 13 14 15 11 C 0.000000 12 C 1.550997 0.000000 13 C 2.585690 1.553273 0.000000 14 H 3.713253 3.521412 2.283357 0.000000 15 H 3.393270 3.906124 3.513818 2.491684 0.000000 16 H 2.230300 1.096227 2.177382 4.298951 4.963425 17 H 3.441806 2.230222 1.091490 2.642515 3.843391 18 H 3.188783 2.147788 1.077484 2.649667 4.371892 19 H 2.089463 1.098570 2.207332 4.112385 4.073650 20 H 2.157244 3.545173 4.060455 4.155691 3.661363 21 H 3.475089 4.061668 3.509223 2.380081 3.182643 22 H 2.255938 3.403126 4.051739 4.287326 2.505075 23 H 1.091608 2.199576 3.532242 4.803187 4.286681 16 17 18 19 20 16 H 0.000000 17 H 2.799712 0.000000 18 H 2.278935 1.719410 0.000000 19 H 1.757331 2.426695 2.980670 0.000000 20 H 4.037731 5.058214 4.407889 4.233594 0.000000 21 H 4.642644 4.390566 3.597827 4.930694 2.622933 22 H 4.321223 4.606784 4.935610 3.353513 2.742303 23 H 2.520086 4.332076 4.046868 2.487186 2.433207 21 22 23 21 H 0.000000 22 H 4.137052 0.000000 23 H 4.347561 2.547259 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253874 -0.837954 -0.763447 2 6 0 -0.136263 0.676090 -0.962713 3 6 0 -1.594411 -1.091415 -0.135615 4 8 0 -2.171164 -2.154342 0.100246 5 6 0 -1.329705 1.241323 -0.236657 6 8 0 -1.616554 2.421326 -0.032086 7 8 0 -2.153361 0.172193 0.244425 8 6 0 1.440343 1.188381 -0.279630 9 6 0 2.335001 0.178911 -0.888788 10 6 0 2.112053 -1.109891 -0.580435 11 6 0 0.942754 -1.328434 0.310475 12 6 0 1.101968 -0.471480 1.593392 13 6 0 1.231479 1.046587 1.291140 14 1 0 1.566769 2.204233 -0.648230 15 1 0 3.032481 0.467482 -1.669931 16 1 0 0.304948 -0.627977 2.329584 17 1 0 2.007127 1.547499 1.873212 18 1 0 0.312212 1.525819 1.584834 19 1 0 2.021035 -0.873322 2.041382 20 1 0 -0.051780 -1.504171 -1.595757 21 1 0 -0.074142 1.092427 -1.965837 22 1 0 2.608651 -1.931457 -1.086094 23 1 0 0.705257 -2.366662 0.549820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994161 0.8848588 0.6595755 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9799981926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266369. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.530915793 A.U. after 14 cycles Convg = 0.6574D-08 -V/T = 2.0060 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 0.011093088 -0.003040545 0.026009641 2 6 0.027326886 0.007345495 0.019206342 3 6 -0.011687763 -0.008905560 0.000972067 4 8 0.009670447 0.019360632 -0.004031539 5 6 -0.001550709 0.016840664 -0.000129091 6 8 0.001597643 -0.018659348 -0.000063093 7 8 0.001943865 0.000563559 -0.000419839 8 6 -0.050643316 -0.006251909 0.001207550 9 6 0.014479259 0.001502471 -0.003740041 10 6 0.009811340 -0.001653318 -0.001144362 11 6 -0.018749769 0.002332760 -0.015476677 12 6 0.002743919 -0.002385645 0.006000421 13 6 0.008121173 -0.011688509 -0.022388230 14 1 0.002611912 0.002419234 0.004675504 15 1 0.002768694 0.002043336 0.002990889 16 1 -0.001693711 -0.004107109 -0.003103809 17 1 0.007439868 -0.003713575 -0.001954218 18 1 -0.008818714 0.009235084 -0.002511710 19 1 -0.001082779 0.004413251 0.003072201 20 1 -0.008040804 0.002886301 -0.007958366 21 1 -0.003268533 -0.007157992 -0.004441566 22 1 0.002007208 -0.000661722 0.002672680 23 1 0.003920797 -0.000717556 0.000555246 ------------------------------------------------------------------- Cartesian Forces: Max 0.050643316 RMS 0.010904606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027739547 RMS 0.005109815 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.57D-02 DEPred=-2.43D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 7.11D-01 DXNew= 8.4853D-01 2.1337D+00 Trust test= 1.06D+00 RLast= 7.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00490 0.00671 0.00963 0.01229 Eigenvalues --- 0.01328 0.01785 0.02084 0.02095 0.02272 Eigenvalues --- 0.02541 0.03149 0.03409 0.03873 0.04004 Eigenvalues --- 0.04524 0.04811 0.05007 0.05543 0.05810 Eigenvalues --- 0.05887 0.06272 0.06705 0.07148 0.07814 Eigenvalues --- 0.08267 0.08557 0.09046 0.09216 0.11063 Eigenvalues --- 0.11526 0.12188 0.15197 0.15778 0.16025 Eigenvalues --- 0.17106 0.19716 0.22814 0.24643 0.24989 Eigenvalues --- 0.26010 0.26979 0.28262 0.29588 0.32712 Eigenvalues --- 0.33731 0.33863 0.34217 0.34720 0.35008 Eigenvalues --- 0.35027 0.35090 0.35102 0.35237 0.35522 Eigenvalues --- 0.35657 0.37385 0.39710 0.45159 0.47148 Eigenvalues --- 0.52425 1.01830 1.27955 RFO step: Lambda=-2.19046156D-02 EMin= 1.54911942D-03 Quartic linear search produced a step of 0.79042. Iteration 1 RMS(Cart)= 0.08774874 RMS(Int)= 0.02040134 Iteration 2 RMS(Cart)= 0.03038027 RMS(Int)= 0.00319313 Iteration 3 RMS(Cart)= 0.00144538 RMS(Int)= 0.00306071 Iteration 4 RMS(Cart)= 0.00000328 RMS(Int)= 0.00306071 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00306071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89435 -0.00352 0.04112 0.03385 0.07419 2.96854 R2 2.83802 -0.00088 0.01217 0.01853 0.03220 2.87022 R3 3.17665 -0.01217 -0.02553 -0.40229 -0.42757 2.74908 R4 2.05053 0.00167 0.00457 0.00535 0.00992 2.06044 R5 2.84775 -0.00057 -0.02819 -0.03179 -0.06137 2.78639 R6 3.38822 -0.02774 -0.27743 -0.02059 -0.29997 3.08825 R7 2.05577 0.00172 0.00259 0.00595 0.00854 2.06431 R8 2.32835 -0.02196 0.01884 -0.00472 0.01413 2.34247 R9 2.70802 -0.00347 0.02914 0.00983 0.03969 2.74771 R10 2.32716 -0.01840 0.01221 -0.00697 0.00524 2.33240 R11 2.70758 -0.00417 0.02616 0.01626 0.04142 2.74900 R12 2.79687 0.01038 0.03757 0.04672 0.08134 2.87821 R13 3.00642 -0.02351 0.00171 -0.07950 -0.07374 2.93268 R14 2.05607 0.00056 -0.00146 0.00278 0.00132 2.05739 R15 2.53941 0.00386 -0.00432 -0.00835 -0.01220 2.52721 R16 2.05271 0.00021 0.00071 -0.00166 -0.00095 2.05176 R17 2.80848 0.01026 0.03923 0.06080 0.10343 2.91191 R18 2.05039 0.00053 -0.00294 0.00160 -0.00134 2.04906 R19 2.93096 -0.00218 -0.00488 0.01779 0.01013 2.94109 R20 2.06284 0.00000 0.00410 -0.00004 0.00406 2.06690 R21 2.93526 -0.00178 0.00611 0.01389 0.02056 2.95582 R22 2.07157 -0.00029 0.00060 -0.00047 0.00014 2.07171 R23 2.07600 -0.00076 0.00017 -0.00318 -0.00301 2.07299 R24 2.06262 0.00203 0.00137 0.00799 0.00935 2.07197 R25 2.03615 0.01138 0.04224 0.04016 0.08240 2.11855 A1 1.86478 -0.00168 -0.01208 -0.02813 -0.04495 1.81982 A2 1.89324 0.00109 -0.02310 0.04564 0.02011 1.91335 A3 2.08614 -0.00405 -0.02107 -0.05487 -0.07707 2.00906 A4 1.89557 0.00036 0.05360 0.02281 0.08245 1.97801 A5 1.96415 0.00114 -0.01282 -0.02038 -0.04516 1.91899 A6 1.75006 0.00386 0.02868 0.05146 0.07925 1.82931 A7 1.82067 0.00041 0.00998 0.01236 0.02709 1.84776 A8 1.87591 0.00410 0.05012 -0.01831 0.02829 1.90420 A9 2.09748 -0.00426 -0.02565 -0.02490 -0.05570 2.04178 A10 1.98850 -0.00407 -0.01910 -0.05110 -0.07346 1.91503 A11 1.92404 0.00072 -0.02670 0.00115 -0.02587 1.89817 A12 1.76373 0.00272 0.01252 0.07361 0.09175 1.85548 A13 2.26980 0.00052 -0.00296 -0.00471 -0.00897 2.26083 A14 1.88621 0.00138 0.00519 0.00904 0.01572 1.90193 A15 2.12628 -0.00192 -0.00064 -0.00722 -0.00935 2.11692 A16 2.24453 0.00393 -0.02720 -0.00620 -0.03340 2.21113 A17 1.91469 0.00019 0.00925 0.00785 0.01345 1.92814 A18 2.12388 -0.00411 0.02214 -0.00295 0.01918 2.14306 A19 1.92272 -0.00058 -0.01054 -0.01388 -0.02475 1.89797 A20 1.75164 0.00964 0.02152 0.03673 0.05720 1.80883 A21 1.80827 -0.00664 0.05363 -0.04315 0.01363 1.82190 A22 1.81304 0.00290 0.00218 0.07162 0.07501 1.88805 A23 2.00969 -0.00167 -0.04226 -0.02281 -0.06883 1.94086 A24 2.01212 -0.00225 -0.01507 -0.00926 -0.02914 1.98298 A25 2.01856 -0.00020 0.00545 -0.01407 -0.01644 2.00212 A26 2.04813 -0.00269 0.00027 -0.01147 -0.01674 2.03139 A27 2.09777 0.00029 -0.00917 0.00043 -0.00638 2.09139 A28 2.12507 0.00233 0.01017 0.01371 0.02668 2.15175 A29 1.99228 -0.00298 -0.01142 -0.01643 -0.02770 1.96459 A30 2.14519 0.00147 0.00519 0.01565 0.02000 2.16519 A31 2.12719 0.00146 0.00854 0.00727 0.01543 2.14262 A32 1.70540 0.00864 0.01231 0.11556 0.12913 1.83452 A33 2.02672 -0.00986 0.00729 -0.00130 0.00731 2.03403 A34 1.83662 0.00427 0.04732 -0.00456 0.04346 1.88008 A35 1.91117 -0.00153 -0.03634 -0.04408 -0.08481 1.82636 A36 2.02915 -0.00169 -0.00006 -0.02577 -0.03775 1.99140 A37 1.94601 0.00050 -0.01928 -0.02318 -0.04537 1.90064 A38 1.96882 -0.00514 -0.00221 -0.02948 -0.03678 1.93205 A39 1.98448 -0.00217 0.00678 -0.01665 -0.00973 1.97475 A40 1.79372 0.00513 -0.01062 0.03335 0.02570 1.81942 A41 1.90798 0.00445 -0.00530 0.01659 0.01352 1.92149 A42 1.94668 -0.00122 0.00578 -0.00241 0.00374 1.95042 A43 1.85686 -0.00098 0.00629 0.00065 0.00609 1.86295 A44 1.86521 0.00806 0.00021 0.01641 0.01479 1.88000 A45 1.97396 -0.00293 -0.02342 -0.02542 -0.04971 1.92424 A46 1.91929 -0.00644 0.13730 -0.00024 0.13807 2.05737 A47 1.98669 -0.00430 -0.01803 -0.01291 -0.03190 1.95479 A48 1.88653 0.00187 -0.02834 0.02199 -0.01761 1.86892 A49 1.83052 0.00338 -0.05444 0.00201 -0.05225 1.77827 D1 0.15210 0.00062 -0.00935 0.04513 0.03384 0.18594 D2 2.26894 -0.00187 -0.00328 -0.01651 -0.02320 2.24574 D3 -2.01477 0.00228 0.03744 0.05025 0.08318 -1.93159 D4 -1.88844 0.00052 -0.05415 0.01005 -0.04861 -1.93705 D5 0.22840 -0.00197 -0.04808 -0.05159 -0.10565 0.12275 D6 2.22788 0.00219 -0.00737 0.01517 0.00073 2.22861 D7 2.40666 -0.00285 -0.06035 -0.05828 -0.11708 2.28958 D8 -1.75968 -0.00534 -0.05427 -0.11991 -0.17411 -1.93380 D9 0.23979 -0.00118 -0.01356 -0.05316 -0.06773 0.17206 D10 3.01950 -0.00111 -0.01910 -0.00139 -0.01784 3.00166 D11 -0.16788 -0.00173 0.00984 -0.07510 -0.06261 -0.23049 D12 -1.22468 -0.00054 -0.02492 0.04879 0.02276 -1.20192 D13 1.87111 -0.00115 0.00401 -0.02492 -0.02201 1.84911 D14 0.69666 0.00486 0.03222 0.11288 0.14206 0.83872 D15 -2.49072 0.00425 0.06115 0.03917 0.09729 -2.39343 D16 -1.21625 0.00432 0.05483 0.05513 0.10883 -1.10743 D17 0.81194 0.00395 0.02239 0.07344 0.09321 0.90516 D18 2.97295 0.00142 0.03730 0.03911 0.07307 3.04602 D19 3.04627 0.00553 0.05199 0.05180 0.10445 -3.13246 D20 -1.20872 0.00516 0.01955 0.07011 0.08884 -1.11988 D21 0.95229 0.00263 0.03446 0.03578 0.06869 1.02098 D22 0.98388 0.00226 0.03574 0.04125 0.07427 1.05816 D23 3.01208 0.00189 0.00330 0.05956 0.05866 3.07074 D24 -1.11009 -0.00064 0.01821 0.02522 0.03851 -1.07158 D25 3.04132 0.00193 0.08560 -0.10841 -0.02368 3.01764 D26 -0.08626 0.00038 0.00667 -0.00108 0.00612 -0.08014 D27 1.00100 -0.00119 0.02840 -0.06792 -0.03593 0.96507 D28 -2.12657 -0.00275 -0.05052 0.03941 -0.00613 -2.13270 D29 -0.96741 -0.00263 0.04220 -0.13006 -0.09041 -1.05781 D30 2.18820 -0.00419 -0.03672 -0.02273 -0.06061 2.12760 D31 0.83708 -0.00063 0.03264 0.01755 0.04709 0.88417 D32 -1.24433 -0.00019 0.05374 0.04326 0.09489 -1.14943 D33 2.92278 0.00167 0.02522 0.04677 0.07151 2.99429 D34 2.84509 0.00023 0.06636 -0.00731 0.05611 2.90120 D35 0.76369 0.00067 0.08746 0.01839 0.10391 0.86760 D36 -1.35239 0.00253 0.05894 0.02191 0.08053 -1.27186 D37 -1.37535 0.00086 0.03326 0.01534 0.04310 -1.33225 D38 2.82643 0.00130 0.05436 0.04104 0.09090 2.91734 D39 0.71035 0.00316 0.02584 0.04456 0.06752 0.77787 D40 0.11647 0.00210 -0.00383 0.07902 0.07363 0.19010 D41 -3.06638 0.00161 0.02207 0.01264 0.03317 -3.03321 D42 -0.01675 -0.00158 -0.00130 -0.04830 -0.04852 -0.06527 D43 3.13772 -0.00308 -0.07009 0.05032 -0.01960 3.11812 D44 -1.07571 0.00600 -0.00452 0.09465 0.09050 -0.98521 D45 1.90152 0.00569 0.00477 0.11378 0.11842 2.01995 D46 0.85267 0.00313 0.05635 0.05683 0.11018 0.96285 D47 -2.45328 0.00283 0.06564 0.07596 0.13810 -2.31518 D48 -3.01056 -0.00209 -0.01410 -0.00665 -0.01944 -3.02999 D49 -0.03333 -0.00239 -0.00481 0.01247 0.00849 -0.02484 D50 1.18884 0.00294 -0.00234 -0.02694 -0.03160 1.15723 D51 -2.89460 0.00143 -0.04276 -0.04867 -0.09363 -2.98823 D52 -0.85478 -0.00043 -0.03441 -0.06216 -0.10309 -0.95787 D53 -0.70562 -0.00392 -0.04368 -0.03597 -0.07687 -0.78250 D54 1.49413 -0.00543 -0.08410 -0.05769 -0.13889 1.35523 D55 -2.74924 -0.00728 -0.07575 -0.07119 -0.14836 -2.89760 D56 -3.12287 0.00219 0.03434 0.02576 0.05993 -3.06294 D57 -0.92312 0.00068 -0.00608 0.00403 -0.00209 -0.92521 D58 1.11670 -0.00117 0.00227 -0.00946 -0.01156 1.10515 D59 0.03541 -0.00117 -0.01383 -0.00621 -0.02123 0.01419 D60 2.97460 -0.00134 -0.00089 0.02928 0.02731 3.00192 D61 -2.93908 -0.00065 -0.02119 -0.02427 -0.04670 -2.98578 D62 0.00012 -0.00082 -0.00825 0.01122 0.00184 0.00195 D63 1.15742 -0.00832 -0.03501 -0.00366 -0.04101 1.11641 D64 -0.95942 -0.00095 -0.03591 -0.04313 -0.07605 -1.03547 D65 3.09910 0.00111 0.02666 0.04961 0.07305 -3.11103 D66 -1.78410 -0.00817 -0.04737 -0.03987 -0.08951 -1.87361 D67 2.38224 -0.00080 -0.04827 -0.07934 -0.12455 2.25769 D68 0.15758 0.00127 0.01429 0.01340 0.02456 0.18213 D69 -0.89025 -0.00148 0.04970 -0.05161 -0.00233 -0.89259 D70 1.29502 -0.00147 0.04622 -0.06722 -0.02133 1.27370 D71 -2.98886 -0.00059 0.05053 -0.05440 -0.00347 -2.99233 D72 1.01921 0.00285 0.04571 0.06273 0.10535 1.12456 D73 -3.07870 0.00287 0.04222 0.04711 0.08636 -2.99235 D74 -1.07940 0.00375 0.04654 0.05993 0.10421 -0.97519 D75 -2.99347 -0.00025 -0.00357 -0.02596 -0.02924 -3.02271 D76 -0.80820 -0.00024 -0.00706 -0.04157 -0.04823 -0.85643 D77 1.19110 0.00064 -0.00274 -0.02875 -0.03038 1.16073 D78 -0.18917 -0.00005 -0.00352 -0.02467 -0.02932 -0.21850 D79 -2.38127 0.00057 0.04024 0.00459 0.04397 -2.33729 D80 1.87596 -0.00233 0.14250 -0.00474 0.13454 2.01050 D81 -2.41539 0.00320 -0.00660 0.00673 0.00044 -2.41495 D82 1.67570 0.00383 0.03717 0.03599 0.07374 1.74944 D83 -0.35026 0.00092 0.13943 0.02666 0.16430 -0.18595 D84 1.81923 0.00235 -0.01449 -0.00301 -0.01804 1.80118 D85 -0.37287 0.00297 0.02927 0.02625 0.05525 -0.31762 D86 -2.39883 0.00007 0.13153 0.01692 0.14582 -2.25301 Item Value Threshold Converged? Maximum Force 0.027740 0.000450 NO RMS Force 0.005110 0.000300 NO Maximum Displacement 0.352617 0.001800 NO RMS Displacement 0.090713 0.001200 NO Predicted change in Energy=-2.564283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174863 -0.953003 -0.648220 2 6 0 -0.063760 0.559660 -1.057098 3 6 0 -1.580768 -1.087435 -0.089396 4 8 0 -2.202986 -2.106114 0.244824 5 6 0 -1.251817 1.220075 -0.485696 6 8 0 -1.486502 2.431722 -0.471156 7 8 0 -2.128386 0.240342 0.137140 8 6 0 1.290392 1.193843 -0.397708 9 6 0 2.380065 0.207284 -0.796575 10 6 0 2.191620 -1.065699 -0.432587 11 6 0 0.862866 -1.275214 0.319041 12 6 0 0.964883 -0.347555 1.564551 13 6 0 1.029674 1.154094 1.131626 14 1 0 1.433423 2.191574 -0.809280 15 1 0 3.183616 0.526574 -1.453235 16 1 0 0.149497 -0.497912 2.281775 17 1 0 1.815644 1.701794 1.664970 18 1 0 0.100706 1.648588 1.518068 19 1 0 1.887900 -0.666804 2.064035 20 1 0 -0.028264 -1.664153 -1.461618 21 1 0 -0.017970 0.782241 -2.125584 22 1 0 2.819324 -1.888833 -0.755349 23 1 0 0.697155 -2.302739 0.655241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570883 0.000000 3 C 1.518856 2.439402 0.000000 4 O 2.498095 3.657546 1.239583 0.000000 5 C 2.430743 1.474493 2.364289 3.535804 0.000000 6 O 3.634297 2.423250 3.541058 4.649509 1.234252 7 O 2.420149 2.406419 1.454028 2.350110 1.454707 8 C 2.611260 1.634231 3.680060 4.848325 2.543867 9 C 2.809970 2.482805 4.226653 5.238385 3.783248 10 C 2.378957 2.849305 3.788029 4.566608 4.133381 11 C 1.454750 2.473693 2.484638 3.177318 3.368375 12 C 2.561630 2.958748 3.124628 3.856112 3.402167 13 C 3.009754 2.517829 3.650993 4.676052 2.797371 14 H 3.535660 2.228478 4.511705 5.727541 2.873854 15 H 3.757203 3.271616 5.211951 6.231367 4.592401 16 H 2.982816 3.508848 2.993962 3.502807 3.545992 17 H 4.044863 3.499469 4.732146 5.715449 3.777133 18 H 3.396619 2.800767 3.591256 4.585404 2.455201 19 H 3.419536 3.880033 4.104370 4.702817 4.463100 20 H 1.090340 2.260584 2.150782 2.799409 3.281505 21 H 2.284358 1.092383 3.175545 4.328478 2.098407 22 H 3.138854 3.794514 4.521785 5.125539 5.129543 23 H 2.069109 3.421173 2.687076 2.935629 4.184549 6 7 8 9 10 6 O 0.000000 7 O 2.363088 0.000000 8 C 3.041197 3.589327 0.000000 9 C 4.472624 4.604243 1.523083 0.000000 10 C 5.075630 4.548932 2.432891 1.337343 0.000000 11 C 4.459296 3.358212 2.606290 2.396726 1.540918 12 C 4.228212 3.457085 2.516411 2.808114 2.451362 13 C 3.245364 3.434718 1.551907 2.537315 2.953703 14 H 2.949231 4.170072 1.088723 2.198568 3.365500 15 H 5.138489 5.552350 2.267969 1.085745 2.135676 16 H 4.340263 3.214534 3.367983 3.866391 3.443894 17 H 4.000000 4.474983 2.188274 2.934508 3.492867 18 H 2.662619 2.976402 2.300509 3.553928 3.942630 19 H 5.235900 4.546030 3.143119 3.031393 2.546464 20 H 4.459111 3.254788 3.322484 3.121636 2.518916 21 H 2.759440 3.141247 2.206079 2.801323 3.341168 22 H 6.106398 5.459831 3.459542 2.142045 1.084314 23 H 5.334065 3.836583 3.699557 3.352638 2.224200 11 12 13 14 15 11 C 0.000000 12 C 1.556359 0.000000 13 C 2.567032 1.564152 0.000000 14 H 3.690158 3.507390 2.237520 0.000000 15 H 3.431222 3.846285 3.422682 2.500016 0.000000 16 H 2.228321 1.096299 2.196970 4.293766 4.919934 17 H 3.403217 2.221196 1.096440 2.551057 3.602179 18 H 3.250718 2.175673 1.121090 2.736333 4.426273 19 H 2.113258 1.096979 2.218469 4.078335 3.933728 20 H 2.028827 3.446371 3.973244 4.174771 3.887870 21 H 3.314390 3.982403 3.441693 2.413590 3.281398 22 H 2.314859 3.346106 4.002865 4.309682 2.540461 23 H 1.093755 2.172848 3.505311 4.783908 4.316616 16 17 18 19 20 16 H 0.000000 17 H 2.827579 0.000000 18 H 2.278836 1.722040 0.000000 19 H 1.760108 2.403067 2.975430 0.000000 20 H 3.924884 4.950268 4.457513 4.134806 0.000000 21 H 4.592565 4.309990 3.747111 4.825451 2.534916 22 H 4.276302 4.444988 5.007260 3.210892 2.942457 23 H 2.490570 4.278652 4.088179 2.465534 2.327041 21 22 23 21 H 0.000000 22 H 4.130667 0.000000 23 H 4.214439 2.581605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208455 -0.876312 -0.725708 2 6 0 -0.047868 0.673551 -0.925233 3 6 0 -1.612800 -1.038730 -0.170404 4 8 0 -2.267409 -2.072091 0.030136 5 6 0 -1.206285 1.288927 -0.251799 6 8 0 -1.397829 2.494319 -0.068172 7 8 0 -2.110923 0.263067 0.243595 8 6 0 1.334134 1.165185 -0.204765 9 6 0 2.384359 0.206569 -0.750536 10 6 0 2.154525 -1.097251 -0.561554 11 6 0 0.826478 -1.363070 0.173333 12 6 0 0.973197 -0.619176 1.532505 13 6 0 1.086882 0.924647 1.308319 14 1 0 1.508394 2.204583 -0.477903 15 1 0 3.192350 0.585724 -1.368786 16 1 0 0.159934 -0.839012 2.234037 17 1 0 1.896816 1.367125 1.900265 18 1 0 0.179737 1.392430 1.772118 19 1 0 1.889105 -1.034909 1.970273 20 1 0 -0.094918 -1.473582 -1.630816 21 1 0 -0.004506 1.039055 -1.953740 22 1 0 2.749600 -1.888962 -1.002936 23 1 0 0.627775 -2.420850 0.368064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228506 0.9282105 0.6747722 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.0449613474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266223. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.538432666 A.U. after 15 cycles Convg = 0.6849D-08 -V/T = 2.0057 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 -0.041400442 0.026455027 -0.038852641 2 6 0.023938681 -0.004103874 0.000476049 3 6 -0.020318174 -0.012422683 0.016364030 4 8 0.016846276 0.029857183 -0.010374981 5 6 -0.022511012 0.023917332 0.007186648 6 8 -0.004687260 -0.025608003 0.002667533 7 8 0.011650881 -0.002444929 -0.012235685 8 6 -0.025433588 -0.014557128 -0.006056887 9 6 0.003036208 0.010176919 -0.005070649 10 6 -0.010090039 -0.004583122 -0.000098057 11 6 0.052591591 -0.019706710 0.040512084 12 6 0.001158178 0.001397732 0.005265857 13 6 0.002695793 0.000894709 0.020081448 14 1 0.000525338 0.001795860 0.002825998 15 1 0.002713624 0.001413723 0.003564968 16 1 -0.001801873 -0.002072756 -0.002413758 17 1 0.005044853 -0.004747753 -0.001012209 18 1 0.009790871 -0.002274115 -0.019676300 19 1 -0.001992341 0.004017490 0.002928999 20 1 -0.008839805 0.003454203 -0.008191834 21 1 -0.001269468 -0.007397257 -0.002600934 22 1 0.001333018 -0.001062106 0.003713786 23 1 0.007018692 -0.002399742 0.000996536 ------------------------------------------------------------------- Cartesian Forces: Max 0.052591591 RMS 0.015246038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064397487 RMS 0.007728212 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.52D-03 DEPred=-2.56D-02 R= 2.93D-01 Trust test= 2.93D-01 RLast= 9.77D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00490 0.00733 0.01029 0.01274 Eigenvalues --- 0.01329 0.01896 0.02070 0.02113 0.02492 Eigenvalues --- 0.03131 0.03384 0.03682 0.04262 0.04427 Eigenvalues --- 0.04761 0.04971 0.05077 0.05234 0.05759 Eigenvalues --- 0.06003 0.06134 0.06768 0.07685 0.07950 Eigenvalues --- 0.08273 0.08595 0.08862 0.09798 0.10726 Eigenvalues --- 0.11838 0.14693 0.15536 0.15833 0.16384 Eigenvalues --- 0.17693 0.19453 0.23144 0.24895 0.25087 Eigenvalues --- 0.25781 0.26588 0.28963 0.29685 0.31142 Eigenvalues --- 0.33790 0.33871 0.34217 0.34714 0.35005 Eigenvalues --- 0.35052 0.35088 0.35095 0.35225 0.35268 Eigenvalues --- 0.35669 0.37595 0.40084 0.45104 0.47090 Eigenvalues --- 0.50993 1.01702 1.21491 RFO step: Lambda=-3.23647583D-02 EMin= 2.87533023D-03 Quartic linear search produced a step of -0.34994. Iteration 1 RMS(Cart)= 0.05051678 RMS(Int)= 0.01812582 Iteration 2 RMS(Cart)= 0.02798175 RMS(Int)= 0.00120720 Iteration 3 RMS(Cart)= 0.00027703 RMS(Int)= 0.00118958 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00118958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96854 -0.01243 -0.02596 0.00175 -0.02670 2.94184 R2 2.87022 -0.00040 -0.01127 -0.00617 -0.01785 2.85237 R3 2.74908 0.06440 0.14962 0.29500 0.44413 3.19320 R4 2.06044 0.00267 -0.00347 0.00749 0.00402 2.06446 R5 2.78639 0.02082 0.02147 0.00851 0.03038 2.81677 R6 3.08825 -0.00080 0.10497 -0.38239 -0.27841 2.80984 R7 2.06431 0.00098 -0.00299 0.00992 0.00693 2.07124 R8 2.34247 -0.03579 -0.00494 -0.00803 -0.01297 2.32950 R9 2.74771 -0.01449 -0.01389 0.02213 0.00803 2.75574 R10 2.33240 -0.02422 -0.00183 -0.01159 -0.01342 2.31897 R11 2.74900 -0.01521 -0.01449 0.00261 -0.01163 2.73737 R12 2.87821 0.00061 -0.02846 0.04959 0.02212 2.90033 R13 2.93268 -0.00104 0.02580 -0.04617 -0.02017 2.91251 R14 2.05739 0.00065 -0.00046 0.00229 0.00183 2.05922 R15 2.52721 0.00699 0.00427 0.01368 0.01834 2.54555 R16 2.05176 0.00027 0.00033 -0.00011 0.00023 2.05199 R17 2.91191 -0.00800 -0.03620 0.01350 -0.02344 2.88847 R18 2.04906 0.00047 0.00047 -0.00095 -0.00048 2.04857 R19 2.94109 0.00250 -0.00355 -0.00737 -0.00979 2.93130 R20 2.06690 0.00150 -0.00142 0.00067 -0.00075 2.06615 R21 2.95582 -0.00240 -0.00719 0.01080 0.00566 2.96148 R22 2.07171 0.00005 -0.00005 -0.00062 -0.00067 2.07104 R23 2.07299 -0.00151 0.00105 -0.00252 -0.00147 2.07152 R24 2.07197 0.00075 -0.00327 0.00802 0.00475 2.07672 R25 2.11855 -0.01589 -0.02884 0.01737 -0.01146 2.10709 A1 1.81982 0.00060 0.01573 -0.00558 0.01143 1.83126 A2 1.91335 -0.00378 -0.00704 -0.03986 -0.04792 1.86542 A3 2.00906 -0.00224 0.02697 -0.03421 -0.00584 2.00322 A4 1.97801 0.00260 -0.02885 0.03838 0.00850 1.98652 A5 1.91899 -0.00180 0.01580 -0.00047 0.01825 1.93724 A6 1.82931 0.00454 -0.02773 0.04169 0.01387 1.84318 A7 1.84776 -0.00423 -0.00948 0.01073 -0.00086 1.84690 A8 1.90420 0.00220 -0.00990 0.06241 0.05167 1.95587 A9 2.04178 -0.00315 0.01949 -0.07488 -0.05410 1.98768 A10 1.91503 0.00421 0.02571 -0.02943 -0.00279 1.91224 A11 1.89817 0.00006 0.00905 -0.02813 -0.02051 1.87767 A12 1.85548 0.00145 -0.03211 0.05762 0.02566 1.88114 A13 2.26083 -0.00041 0.00314 0.00273 0.00571 2.26654 A14 1.90193 0.00314 -0.00550 0.01634 0.00939 1.91132 A15 2.11692 -0.00248 0.00327 -0.01490 -0.01180 2.10512 A16 2.21113 0.01267 0.01169 0.00130 0.01276 2.22388 A17 1.92814 -0.00265 -0.00471 0.00280 -0.00149 1.92664 A18 2.14306 -0.00994 -0.00671 -0.00369 -0.01064 2.13242 A19 1.89797 0.00394 0.00866 -0.01421 -0.00573 1.89223 A20 1.80883 0.00768 -0.02002 0.08174 0.06418 1.87302 A21 1.82190 0.00512 -0.00477 0.08769 0.08265 1.90455 A22 1.88805 -0.00499 -0.02625 0.00650 -0.01945 1.86860 A23 1.94086 -0.00568 0.02409 -0.07653 -0.05661 1.88425 A24 1.98298 -0.00019 0.01020 -0.03855 -0.02910 1.95388 A25 2.00212 -0.00051 0.00575 -0.03174 -0.02563 1.97649 A26 2.03139 -0.00048 0.00586 -0.00626 0.00306 2.03444 A27 2.09139 -0.00060 0.00223 -0.00932 -0.00871 2.08268 A28 2.15175 0.00130 -0.00934 0.01764 0.00660 2.15834 A29 1.96459 -0.00060 0.00969 -0.01215 -0.00078 1.96381 A30 2.16519 0.00114 -0.00700 0.01294 0.00512 2.17031 A31 2.14262 -0.00021 -0.00540 0.00655 0.00013 2.14274 A32 1.83452 -0.00313 -0.04519 -0.00507 -0.04989 1.78463 A33 2.03403 -0.00670 -0.00256 -0.06409 -0.06752 1.96651 A34 1.88008 0.00778 -0.01521 0.06857 0.05299 1.93307 A35 1.82636 0.00451 0.02968 -0.01140 0.01482 1.84118 A36 1.99140 -0.00205 0.01321 -0.00203 0.01470 2.00610 A37 1.90064 -0.00099 0.01588 0.00878 0.02726 1.92790 A38 1.93205 -0.00541 0.01287 -0.02730 -0.01169 1.92036 A39 1.97475 0.00019 0.00340 -0.00383 -0.00098 1.97377 A40 1.81942 0.00396 -0.00899 0.02240 0.01218 1.83160 A41 1.92149 0.00386 -0.00473 0.01673 0.01154 1.93303 A42 1.95042 -0.00159 -0.00131 -0.01016 -0.01245 1.93797 A43 1.86295 -0.00097 -0.00213 0.00286 0.00119 1.86414 A44 1.88000 0.00719 -0.00518 0.03154 0.02863 1.90863 A45 1.92424 0.00272 0.01740 -0.02277 -0.00563 1.91861 A46 2.05737 -0.01595 -0.04832 0.03827 -0.01122 2.04615 A47 1.95479 -0.00645 0.01116 -0.04014 -0.02963 1.92516 A48 1.86892 0.00671 0.00616 0.00606 0.01426 1.88318 A49 1.77827 0.00502 0.01828 -0.01916 -0.00096 1.77731 D1 0.18594 -0.00368 -0.01184 -0.05916 -0.07019 0.11575 D2 2.24574 0.00007 0.00812 -0.05625 -0.04667 2.19907 D3 -1.93159 0.00152 -0.02911 0.01710 -0.01145 -1.94303 D4 -1.93705 -0.00514 0.01701 -0.08063 -0.06209 -1.99913 D5 0.12275 -0.00139 0.03697 -0.07772 -0.03857 0.08418 D6 2.22861 0.00006 -0.00026 -0.00437 -0.00334 2.22526 D7 2.28958 -0.00679 0.04097 -0.08317 -0.04278 2.24681 D8 -1.93380 -0.00303 0.06093 -0.08027 -0.01926 -1.95306 D9 0.17206 -0.00159 0.02370 -0.00691 0.01596 0.18802 D10 3.00166 -0.00053 0.00624 -0.01551 -0.00949 2.99217 D11 -0.23049 0.00249 0.02191 0.03761 0.05930 -0.17119 D12 -1.20192 -0.00334 -0.00797 -0.04695 -0.05584 -1.25776 D13 1.84911 -0.00032 0.00770 0.00616 0.01295 1.86206 D14 0.83872 0.00278 -0.04971 0.02913 -0.01999 0.81873 D15 -2.39343 0.00580 -0.03405 0.08225 0.04879 -2.34464 D16 -1.10743 0.00139 -0.03808 0.08455 0.04463 -1.06280 D17 0.90516 0.00127 -0.03262 0.03269 0.00015 0.90530 D18 3.04602 0.00147 -0.02557 0.05415 0.02865 3.07467 D19 -3.13246 0.00154 -0.03655 0.09427 0.05644 -3.07603 D20 -1.11988 0.00141 -0.03109 0.04240 0.01195 -1.10793 D21 1.02098 0.00162 -0.02404 0.06387 0.04046 1.06144 D22 1.05816 -0.00065 -0.02599 0.04654 0.01966 1.07782 D23 3.07074 -0.00077 -0.02053 -0.00533 -0.02483 3.04592 D24 -1.07158 -0.00057 -0.01348 0.01614 0.00368 -1.06790 D25 3.01764 0.00350 0.00829 0.07075 0.07840 3.09604 D26 -0.08014 0.00194 -0.00214 0.06045 0.05768 -0.02246 D27 0.96507 0.00111 0.01257 0.00628 0.01913 0.98421 D28 -2.13270 -0.00045 0.00215 -0.00402 -0.00159 -2.13429 D29 -1.05781 -0.00298 0.03164 -0.03061 0.00156 -1.05626 D30 2.12760 -0.00454 0.02121 -0.04091 -0.01917 2.10843 D31 0.88417 -0.00040 -0.01648 0.03817 0.02556 0.90973 D32 -1.14943 0.00072 -0.03321 0.05455 0.02167 -1.12777 D33 2.99429 0.00105 -0.02502 0.03985 0.01590 3.01019 D34 2.90120 -0.00189 -0.01963 0.06982 0.05306 2.95425 D35 0.86760 -0.00077 -0.03636 0.08621 0.04916 0.91676 D36 -1.27186 -0.00045 -0.02818 0.07151 0.04340 -1.22847 D37 -1.33225 0.00116 -0.01508 0.05345 0.04159 -1.29066 D38 2.91734 0.00227 -0.03181 0.06983 0.03769 2.95503 D39 0.77787 0.00260 -0.02363 0.05514 0.03193 0.80980 D40 0.19010 -0.00171 -0.02576 -0.00184 -0.02754 0.16256 D41 -3.03321 0.00111 -0.01161 0.04698 0.03475 -2.99845 D42 -0.06527 -0.00025 0.01698 -0.03697 -0.01976 -0.08503 D43 3.11812 -0.00241 0.00686 -0.04693 -0.03989 3.07823 D44 -0.98521 -0.00545 -0.03167 -0.01580 -0.04709 -1.03229 D45 2.01995 -0.00367 -0.04144 0.00178 -0.03891 1.98104 D46 0.96285 0.00202 -0.03855 0.09527 0.05565 1.01850 D47 -2.31518 0.00380 -0.04833 0.11285 0.06383 -2.25135 D48 -3.02999 -0.00410 0.00680 -0.05478 -0.04772 -3.07772 D49 -0.02484 -0.00232 -0.00297 -0.03720 -0.03954 -0.06438 D50 1.15723 0.00573 0.01106 0.03010 0.04161 1.19884 D51 -2.98823 0.00407 0.03276 -0.01303 0.01987 -2.96836 D52 -0.95787 0.00204 0.03608 -0.03008 0.00693 -0.95094 D53 -0.78250 -0.00335 0.02690 -0.07685 -0.04901 -0.83150 D54 1.35523 -0.00500 0.04860 -0.11998 -0.07075 1.28448 D55 -2.89760 -0.00703 0.05192 -0.13703 -0.08369 -2.98129 D56 -3.06294 0.00272 -0.02097 0.07884 0.05795 -3.00499 D57 -0.92521 0.00107 0.00073 0.03571 0.03620 -0.88901 D58 1.10515 -0.00096 0.00404 0.01866 0.02326 1.12841 D59 0.01419 -0.00457 0.00743 -0.06838 -0.06068 -0.04650 D60 3.00192 -0.00219 -0.00956 -0.01606 -0.02479 2.97712 D61 -2.98578 -0.00625 0.01634 -0.08423 -0.06792 -3.05370 D62 0.00195 -0.00387 -0.00064 -0.03190 -0.03204 -0.03009 D63 1.11641 -0.00615 0.01435 -0.07614 -0.06048 1.05594 D64 -1.03547 0.00083 0.02661 0.00542 0.03187 -1.00360 D65 -3.11103 0.00021 -0.02556 0.00325 -0.02073 -3.13176 D66 -1.87361 -0.00863 0.03132 -0.12836 -0.09622 -1.96983 D67 2.25769 -0.00165 0.04358 -0.04680 -0.00387 2.25382 D68 0.18213 -0.00227 -0.00859 -0.04897 -0.05647 0.12566 D69 -0.89259 0.00153 0.00082 0.05258 0.05211 -0.84048 D70 1.27370 0.00258 0.00746 0.05070 0.05757 1.33127 D71 -2.99233 0.00388 0.00121 0.06558 0.06582 -2.92651 D72 1.12456 -0.00282 -0.03687 0.00469 -0.03192 1.09264 D73 -2.99235 -0.00177 -0.03022 0.00281 -0.02646 -3.01881 D74 -0.97519 -0.00047 -0.03647 0.01768 -0.01821 -0.99340 D75 -3.02271 -0.00319 0.01023 0.00041 0.01003 -3.01268 D76 -0.85643 -0.00214 0.01688 -0.00148 0.01549 -0.84094 D77 1.16073 -0.00084 0.01063 0.01340 0.02374 1.18447 D78 -0.21850 0.00634 0.01026 0.04571 0.05605 -0.16245 D79 -2.33729 0.00215 -0.01539 0.07789 0.06284 -2.27445 D80 2.01050 -0.00436 -0.04708 0.11660 0.07068 2.08117 D81 -2.41495 0.00719 -0.00015 0.05821 0.05743 -2.35752 D82 1.74944 0.00300 -0.02580 0.09039 0.06422 1.81366 D83 -0.18595 -0.00351 -0.05750 0.12910 0.07205 -0.11390 D84 1.80118 0.00689 0.00631 0.05016 0.05638 1.85756 D85 -0.31762 0.00270 -0.01933 0.08235 0.06317 -0.25444 D86 -2.25301 -0.00381 -0.05103 0.12105 0.07101 -2.18200 Item Value Threshold Converged? Maximum Force 0.064397 0.000450 NO RMS Force 0.007728 0.000300 NO Maximum Displacement 0.286918 0.001800 NO RMS Displacement 0.074217 0.001200 NO Predicted change in Energy=-3.001864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244951 -0.936736 -0.697108 2 6 0 -0.047977 0.567837 -1.044879 3 6 0 -1.639944 -1.024612 -0.127383 4 8 0 -2.313508 -2.015093 0.163910 5 6 0 -1.250714 1.268867 -0.512170 6 8 0 -1.480978 2.474062 -0.531613 7 8 0 -2.161067 0.319220 0.094238 8 6 0 1.175935 1.130930 -0.415718 9 6 0 2.345190 0.207580 -0.784289 10 6 0 2.240867 -1.079266 -0.399992 11 6 0 0.968979 -1.348912 0.403716 12 6 0 1.031353 -0.381772 1.614872 13 6 0 1.013935 1.103999 1.116743 14 1 0 1.308255 2.135527 -0.816593 15 1 0 3.135045 0.581071 -1.429066 16 1 0 0.233168 -0.555839 2.345417 17 1 0 1.825895 1.674173 1.589313 18 1 0 0.109644 1.597769 1.543042 19 1 0 1.977101 -0.617575 2.116482 20 1 0 -0.122416 -1.621237 -1.539678 21 1 0 0.004631 0.771513 -2.120554 22 1 0 2.914023 -1.868306 -0.715366 23 1 0 0.848985 -2.380869 0.744445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556754 0.000000 3 C 1.509409 2.431471 0.000000 4 O 2.486591 3.642160 1.232718 0.000000 5 C 2.431141 1.490570 2.357882 3.517245 0.000000 6 O 3.631625 2.439391 3.525534 4.618373 1.227149 7 O 2.423872 2.413410 1.458275 2.340322 1.448553 8 C 2.524548 1.486902 3.557902 4.733882 2.432479 9 C 2.833000 2.434120 4.222690 5.248126 3.759109 10 C 2.507565 2.892686 3.890757 4.683597 4.209210 11 C 1.689771 2.608937 2.682110 3.357979 3.552274 12 C 2.698553 3.023406 3.253385 3.995137 3.529411 13 C 3.006568 2.467334 3.622417 4.659238 2.794489 14 H 3.444637 2.085457 4.376455 5.595194 2.718840 15 H 3.776755 3.206151 5.203183 6.242145 4.533061 16 H 3.103328 3.582709 3.137361 3.657042 3.700982 17 H 4.041407 3.416773 4.716197 5.725129 3.747802 18 H 3.401136 2.789792 3.567668 4.563599 2.486492 19 H 3.599398 3.937048 4.275935 4.916800 4.570258 20 H 1.092465 2.245532 2.157181 2.803252 3.268261 21 H 2.237544 1.096051 3.146970 4.284591 2.100037 22 H 3.293519 3.849261 4.668635 5.302994 5.218062 23 H 2.315230 3.563859 2.965516 3.236074 4.394132 6 7 8 9 10 6 O 0.000000 7 O 2.344687 0.000000 8 C 2.979367 3.471961 0.000000 9 C 4.454251 4.592453 1.534789 0.000000 10 C 5.147387 4.645110 2.453425 1.347049 0.000000 11 C 4.635975 3.560284 2.619908 2.393320 1.528513 12 C 4.367493 3.604894 2.536230 2.798121 2.451346 13 C 3.289185 3.426665 1.541235 2.487917 2.927882 14 H 2.824118 4.020545 1.089690 2.189351 3.373161 15 H 5.069173 5.517049 2.273177 1.085866 2.148318 16 H 4.516183 3.400867 3.370144 3.852079 3.441235 17 H 4.009184 4.468446 2.176628 2.838054 3.422128 18 H 2.757202 2.981585 2.278520 3.513796 3.934972 19 H 5.341249 4.700158 3.179807 3.038231 2.572036 20 H 4.430955 3.254405 3.243983 3.162952 2.679127 21 H 2.762326 3.130515 2.099429 2.753514 3.374384 22 H 6.181097 5.585451 3.479390 2.153515 1.084059 23 H 5.534204 4.095566 3.712897 3.357935 2.222890 11 12 13 14 15 11 C 0.000000 12 C 1.551177 0.000000 13 C 2.554839 1.567148 0.000000 14 H 3.707503 3.510767 2.210986 0.000000 15 H 3.431584 3.823369 3.354655 2.475605 0.000000 16 H 2.222743 1.095945 2.207782 4.289239 4.894914 17 H 3.358420 2.204282 1.098953 2.503833 3.466895 18 H 3.274057 2.184785 1.115024 2.700690 4.361210 19 H 2.117719 1.096201 2.211557 4.077971 3.917716 20 H 2.245459 3.580313 3.971748 4.084476 3.933631 21 H 3.434837 4.041983 3.407247 2.293531 3.211529 22 H 2.303326 3.344284 3.975117 4.315022 2.560795 23 H 1.093358 2.187988 3.508579 4.800584 4.327045 16 17 18 19 20 16 H 0.000000 17 H 2.842785 0.000000 18 H 2.301541 1.718573 0.000000 19 H 1.759979 2.356455 2.953638 0.000000 20 H 4.044191 4.944312 4.463072 4.333915 0.000000 21 H 4.664654 4.230237 3.757082 4.875723 2.465524 22 H 4.275271 4.364026 4.997861 3.234426 3.156025 23 H 2.504611 4.255763 4.124796 2.502866 2.595743 21 22 23 21 H 0.000000 22 H 4.172260 0.000000 23 H 4.342657 2.580339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205579 -0.868698 -0.773984 2 6 0 -0.112681 0.681313 -0.884971 3 6 0 -1.559829 -1.134153 -0.162548 4 8 0 -2.159746 -2.199182 -0.003153 5 6 0 -1.321487 1.211461 -0.192491 6 8 0 -1.619590 2.387492 -0.008154 7 8 0 -2.142323 0.122008 0.294977 8 6 0 1.110694 1.215822 -0.230347 9 6 0 2.307643 0.438650 -0.795052 10 6 0 2.296937 -0.896593 -0.617417 11 6 0 1.088523 -1.370050 0.190003 12 6 0 1.163515 -0.603174 1.536268 13 6 0 1.035426 0.938192 1.283807 14 1 0 1.164195 2.277303 -0.470804 15 1 0 3.038492 0.958604 -1.407108 16 1 0 0.417940 -0.940601 2.265209 17 1 0 1.839072 1.477886 1.803982 18 1 0 0.129862 1.299915 1.824538 19 1 0 2.147265 -0.853766 1.949904 20 1 0 -0.091683 -1.403082 -1.719998 21 1 0 -0.131109 1.054369 -1.915417 22 1 0 2.994748 -1.581537 -1.085493 23 1 0 1.045517 -2.448258 0.366210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241571 0.9020229 0.6638412 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6955570262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266223. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.543761870 A.U. after 16 cycles Convg = 0.4641D-08 -V/T = 2.0059 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 0.017729941 0.000415435 0.023161448 2 6 -0.022756647 -0.024169711 -0.020262834 3 6 -0.015497575 -0.010442798 0.010515262 4 8 0.013568065 0.020301123 -0.004951549 5 6 -0.026102492 0.012259521 0.005458023 6 8 -0.001935887 -0.015578980 0.002336768 7 8 0.015312618 -0.002853169 -0.011604506 8 6 0.034505887 0.007176210 0.012485550 9 6 0.001480568 0.001952281 -0.007591271 10 6 -0.012810007 0.006458771 -0.003127767 11 6 -0.010536610 0.005101919 -0.019935395 12 6 -0.003301640 0.002461165 -0.000535149 13 6 0.004179922 0.003731617 0.029000864 14 1 0.004496917 0.003879187 0.005319519 15 1 0.002100105 0.000073595 0.002303007 16 1 -0.001868716 -0.001416607 -0.002706085 17 1 0.002791522 -0.003747934 -0.003105921 18 1 0.004567855 -0.002998802 -0.016605185 19 1 -0.001197247 0.002363211 0.002465026 20 1 -0.002403813 0.001225627 0.000820143 21 1 -0.002815472 -0.006051089 -0.001961670 22 1 0.002152272 -0.000278479 0.003815378 23 1 -0.001659565 0.000137907 -0.005293655 ------------------------------------------------------------------- Cartesian Forces: Max 0.034505887 RMS 0.011150407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043837900 RMS 0.006115870 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.33D-03 DEPred=-3.00D-02 R= 1.78D-01 Trust test= 1.78D-01 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00709 0.00765 0.01051 0.01298 Eigenvalues --- 0.01390 0.01891 0.02073 0.02107 0.02507 Eigenvalues --- 0.03090 0.03338 0.03637 0.04244 0.04448 Eigenvalues --- 0.04781 0.05054 0.05089 0.05271 0.05785 Eigenvalues --- 0.05831 0.06100 0.06657 0.07673 0.07823 Eigenvalues --- 0.08194 0.08518 0.09195 0.10277 0.10693 Eigenvalues --- 0.11298 0.15520 0.15867 0.16136 0.16847 Eigenvalues --- 0.19302 0.20770 0.22688 0.24186 0.25042 Eigenvalues --- 0.25924 0.26582 0.28080 0.29488 0.31158 Eigenvalues --- 0.33717 0.33856 0.34216 0.34718 0.35005 Eigenvalues --- 0.35045 0.35088 0.35094 0.35229 0.35273 Eigenvalues --- 0.35686 0.37318 0.39555 0.45114 0.47163 Eigenvalues --- 0.50139 1.01639 1.14215 RFO step: Lambda=-3.51821388D-02 EMin= 4.41279405D-03 Quartic linear search produced a step of -0.44873. Iteration 1 RMS(Cart)= 0.07672417 RMS(Int)= 0.03272105 Iteration 2 RMS(Cart)= 0.03173882 RMS(Int)= 0.01302947 Iteration 3 RMS(Cart)= 0.02105990 RMS(Int)= 0.00124185 Iteration 4 RMS(Cart)= 0.00008636 RMS(Int)= 0.00124005 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00124005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94184 -0.00775 0.01198 -0.10321 -0.08976 2.85208 R2 2.85237 -0.00161 0.00801 -0.01227 -0.00361 2.84876 R3 3.19320 -0.02364 -0.19929 0.30226 0.10388 3.29709 R4 2.06446 -0.00167 -0.00180 0.00016 -0.00164 2.06282 R5 2.81677 0.01655 -0.01363 0.08680 0.07258 2.88935 R6 2.80984 0.04384 0.12493 0.51531 0.63969 3.44953 R7 2.07124 0.00066 -0.00311 -0.00240 -0.00551 2.06573 R8 2.32950 -0.02489 0.00582 -0.05431 -0.04849 2.28101 R9 2.75574 -0.01288 -0.00360 -0.06586 -0.06920 2.68654 R10 2.31897 -0.01497 0.00602 -0.03654 -0.03052 2.28846 R11 2.73737 -0.01518 0.00522 -0.05783 -0.05310 2.68426 R12 2.90033 -0.00447 -0.00993 -0.06298 -0.07482 2.82551 R13 2.91251 0.00335 0.00905 -0.00059 0.01096 2.92348 R14 2.05922 0.00217 -0.00082 0.00376 0.00294 2.06216 R15 2.54555 -0.00272 -0.00823 0.03617 0.02673 2.57228 R16 2.05199 0.00019 -0.00010 0.00090 0.00080 2.05279 R17 2.88847 -0.00306 0.01052 -0.06695 -0.05554 2.83293 R18 2.04857 0.00043 0.00022 0.00331 0.00353 2.05210 R19 2.93130 0.00410 0.00439 0.00811 0.01025 2.94155 R20 2.06615 -0.00160 0.00034 -0.00097 -0.00063 2.06551 R21 2.96148 -0.00504 -0.00254 -0.01283 -0.01520 2.94628 R22 2.07104 -0.00022 0.00030 -0.00016 0.00014 2.07118 R23 2.07152 -0.00041 0.00066 -0.00400 -0.00334 2.06818 R24 2.07672 -0.00122 -0.00213 -0.00411 -0.00624 2.07048 R25 2.10709 -0.01138 0.00514 -0.04784 -0.04270 2.06439 A1 1.83126 -0.00098 -0.00513 0.02518 0.01871 1.84996 A2 1.86542 0.00677 0.02150 0.01626 0.03844 1.90387 A3 2.00322 -0.00153 0.00262 -0.01849 -0.01487 1.98836 A4 1.98652 -0.00160 -0.00382 -0.04093 -0.04353 1.94298 A5 1.93724 -0.00004 -0.00819 -0.01094 -0.01912 1.91812 A6 1.84318 -0.00240 -0.00622 0.02655 0.01882 1.86201 A7 1.84690 -0.00255 0.00039 -0.01933 -0.01836 1.82854 A8 1.95587 -0.00798 -0.02319 -0.05377 -0.07670 1.87917 A9 1.98768 -0.00013 0.02428 0.00117 0.02441 2.01208 A10 1.91224 0.00812 0.00125 0.02733 0.02527 1.93751 A11 1.87767 -0.00111 0.00920 0.04453 0.05371 1.93138 A12 1.88114 0.00422 -0.01151 0.00552 -0.00596 1.87518 A13 2.26654 -0.00051 -0.00256 0.00321 0.00042 2.26696 A14 1.91132 0.00213 -0.00422 -0.00354 -0.00661 1.90472 A15 2.10512 -0.00157 0.00529 0.00044 0.00543 2.11056 A16 2.22388 0.00814 -0.00572 0.06321 0.05794 2.28182 A17 1.92664 -0.00410 0.00067 -0.02002 -0.02017 1.90648 A18 2.13242 -0.00407 0.00477 -0.04294 -0.03773 2.09469 A19 1.89223 0.00569 0.00257 0.02207 0.02467 1.91690 A20 1.87302 -0.00285 -0.02880 0.00802 -0.02121 1.85181 A21 1.90455 -0.00524 -0.03709 -0.08278 -0.11969 1.78486 A22 1.86860 0.00830 0.00873 0.00357 0.01186 1.88046 A23 1.88425 0.00472 0.02540 0.03775 0.06279 1.94703 A24 1.95388 -0.00198 0.01306 0.03240 0.04511 1.99899 A25 1.97649 -0.00321 0.01150 -0.00276 0.00482 1.98131 A26 2.03444 -0.00600 -0.00137 -0.00588 -0.01039 2.02406 A27 2.08268 0.00436 0.00391 0.01203 0.01713 2.09981 A28 2.15834 0.00191 -0.00296 -0.00081 -0.00269 2.15565 A29 1.96381 0.00627 0.00035 0.03888 0.03907 2.00289 A30 2.17031 -0.00190 -0.00230 -0.00959 -0.01181 2.15849 A31 2.14274 -0.00413 -0.00006 -0.02612 -0.02597 2.11677 A32 1.78463 0.00326 0.02239 0.01283 0.03799 1.82262 A33 1.96651 0.00346 0.03030 -0.05090 -0.02426 1.94225 A34 1.93307 -0.00694 -0.02378 -0.00732 -0.03155 1.90152 A35 1.84118 -0.00107 -0.00665 0.04762 0.04180 1.88298 A36 2.00610 0.00035 -0.00659 -0.01251 -0.02012 1.98599 A37 1.92790 0.00147 -0.01223 0.00994 -0.00125 1.92665 A38 1.92036 0.00098 0.00525 -0.00052 -0.00006 1.92029 A39 1.97377 -0.00488 0.00044 -0.01725 -0.01566 1.95812 A40 1.83160 0.00445 -0.00546 0.02363 0.01982 1.85142 A41 1.93303 0.00427 -0.00518 0.03286 0.02990 1.96293 A42 1.93797 -0.00529 0.00559 -0.04086 -0.03457 1.90340 A43 1.86414 0.00018 -0.00054 -0.00045 -0.00149 1.86266 A44 1.90863 -0.00197 -0.01285 0.03198 0.01972 1.92835 A45 1.91861 0.00041 0.00253 0.01265 0.01499 1.93360 A46 2.04615 -0.00773 0.00503 -0.16571 -0.15933 1.88682 A47 1.92516 0.00145 0.01329 -0.03396 -0.02142 1.90374 A48 1.88318 0.00508 -0.00640 0.08776 0.08033 1.96351 A49 1.77731 0.00350 0.00043 0.07013 0.06920 1.84651 D1 0.11575 -0.00137 0.03150 0.00868 0.03963 0.15539 D2 2.19907 0.00247 0.02094 0.00000 0.01995 2.21902 D3 -1.94303 0.00173 0.00514 -0.03400 -0.02867 -1.97170 D4 -1.99913 -0.00237 0.02786 0.03497 0.06074 -1.93839 D5 0.08418 0.00147 0.01731 0.02629 0.04105 0.12524 D6 2.22526 0.00073 0.00150 -0.00771 -0.00756 2.21770 D7 2.24681 -0.00304 0.01920 0.00170 0.01985 2.26666 D8 -1.95306 0.00080 0.00864 -0.00697 0.00017 -1.95289 D9 0.18802 0.00006 -0.00716 -0.04098 -0.04845 0.13957 D10 2.99217 -0.00190 0.00426 0.00890 0.01289 3.00506 D11 -0.17119 0.00102 -0.02661 0.01417 -0.01290 -0.18409 D12 -1.25776 0.00485 0.02505 0.02314 0.04768 -1.21007 D13 1.86206 0.00776 -0.00581 0.02841 0.02190 1.88396 D14 0.81873 0.00063 0.00897 0.02156 0.03027 0.84900 D15 -2.34464 0.00354 -0.02190 0.02684 0.00448 -2.34016 D16 -1.06280 0.00005 -0.02003 -0.00183 -0.02403 -1.08683 D17 0.90530 0.00200 -0.00007 0.03943 0.03491 0.94021 D18 3.07467 0.00121 -0.01286 0.00906 -0.00618 3.06849 D19 -3.07603 -0.00216 -0.02533 -0.02056 -0.04619 -3.12222 D20 -1.10793 -0.00021 -0.00536 0.02070 0.01274 -1.09518 D21 1.06144 -0.00100 -0.01815 -0.00968 -0.02834 1.03310 D22 1.07782 0.00053 -0.00882 -0.00058 -0.00948 1.06834 D23 3.04592 0.00248 0.01114 0.04068 0.04946 3.09537 D24 -1.06790 0.00169 -0.00165 0.01030 0.00837 -1.05953 D25 3.09604 -0.00089 -0.03518 -0.02086 -0.05601 3.04003 D26 -0.02246 0.00052 -0.02588 -0.03208 -0.05741 -0.07986 D27 0.98421 0.00570 -0.00859 0.03970 0.03223 1.01643 D28 -2.13429 0.00711 0.00071 0.02848 0.03084 -2.10346 D29 -1.05626 -0.00304 -0.00070 -0.00642 -0.00783 -1.06409 D30 2.10843 -0.00163 0.00860 -0.01763 -0.00923 2.09920 D31 0.90973 0.00045 -0.01147 -0.03308 -0.04347 0.86626 D32 -1.12777 -0.00083 -0.00972 -0.03867 -0.04814 -1.17591 D33 3.01019 0.00107 -0.00714 0.01133 0.00459 3.01478 D34 2.95425 -0.00238 -0.02381 -0.07223 -0.09593 2.85833 D35 0.91676 -0.00366 -0.02206 -0.07783 -0.10060 0.81616 D36 -1.22847 -0.00175 -0.01947 -0.02782 -0.04787 -1.27634 D37 -1.29066 0.00303 -0.01866 -0.00142 -0.02028 -1.31094 D38 2.95503 0.00175 -0.01691 -0.00701 -0.02495 2.93008 D39 0.80980 0.00366 -0.01433 0.04299 0.02778 0.83759 D40 0.16256 -0.00029 0.01236 -0.03637 -0.02526 0.13731 D41 -2.99845 0.00231 -0.01560 -0.03162 -0.04838 -3.04683 D42 -0.08503 -0.00007 0.00887 0.04173 0.05065 -0.03438 D43 3.07823 0.00107 0.01790 0.02957 0.04797 3.12620 D44 -1.03229 0.00413 0.02113 0.00014 0.02261 -1.00969 D45 1.98104 0.00647 0.01746 0.04420 0.06221 2.04325 D46 1.01850 -0.00106 -0.02497 -0.07308 -0.09793 0.92057 D47 -2.25135 0.00128 -0.02864 -0.02902 -0.05833 -2.30968 D48 -3.07772 -0.00310 0.02141 -0.02718 -0.00388 -3.08160 D49 -0.06438 -0.00076 0.01774 0.01689 0.03572 -0.02866 D50 1.19884 -0.00528 -0.01867 0.01666 -0.00362 1.19522 D51 -2.96836 -0.00449 -0.00892 0.00302 -0.00779 -2.97615 D52 -0.95094 -0.00466 -0.00311 -0.00398 -0.00938 -0.96032 D53 -0.83150 -0.00169 0.02199 0.03064 0.05418 -0.77733 D54 1.28448 -0.00090 0.03175 0.01700 0.05001 1.33449 D55 -2.98129 -0.00107 0.03755 0.00999 0.04842 -2.93287 D56 -3.00499 -0.00044 -0.02600 -0.03730 -0.06244 -3.06743 D57 -0.88901 0.00035 -0.01624 -0.05095 -0.06660 -0.95561 D58 1.12841 0.00018 -0.01044 -0.05795 -0.06819 1.06021 D59 -0.04650 0.00256 0.02723 0.01591 0.04259 -0.00391 D60 2.97712 0.00460 0.01113 0.04388 0.05389 3.03101 D61 -3.05370 -0.00006 0.03048 -0.03127 0.00001 -3.05370 D62 -0.03009 0.00199 0.01438 -0.00330 0.01131 -0.01878 D63 1.05594 0.00548 0.02714 0.01241 0.03813 1.09407 D64 -1.00360 0.00066 -0.01430 0.04466 0.02979 -0.97381 D65 -3.13176 -0.00064 0.00930 0.00549 0.01393 -3.11783 D66 -1.96983 0.00331 0.04318 -0.01624 0.02617 -1.94366 D67 2.25382 -0.00151 0.00174 0.01601 0.01782 2.27165 D68 0.12566 -0.00281 0.02534 -0.02316 0.00196 0.12763 D69 -0.84048 -0.00830 -0.02338 -0.10234 -0.12663 -0.96711 D70 1.33127 -0.00553 -0.02583 -0.07230 -0.09903 1.23223 D71 -2.92651 -0.00509 -0.02954 -0.06726 -0.09696 -3.02347 D72 1.09264 -0.00349 0.01432 -0.08413 -0.07009 1.02254 D73 -3.01881 -0.00072 0.01187 -0.05409 -0.04250 -3.06131 D74 -0.99340 -0.00028 0.00817 -0.04906 -0.04042 -1.03382 D75 -3.01268 -0.00288 -0.00450 -0.06270 -0.06806 -3.08074 D76 -0.84094 -0.00011 -0.00695 -0.03266 -0.04046 -0.88141 D77 1.18447 0.00033 -0.01065 -0.02762 -0.03838 1.14608 D78 -0.16245 -0.00016 -0.02515 0.02810 0.00300 -0.15945 D79 -2.27445 -0.00032 -0.02820 0.01333 -0.01448 -2.28893 D80 2.08117 -0.00772 -0.03172 -0.09757 -0.13013 1.95104 D81 -2.35752 0.00233 -0.02577 0.02700 0.00146 -2.35606 D82 1.81366 0.00218 -0.02882 0.01224 -0.01601 1.79765 D83 -0.11390 -0.00523 -0.03233 -0.09867 -0.13167 -0.24556 D84 1.85756 0.00275 -0.02530 0.03257 0.00689 1.86446 D85 -0.25444 0.00259 -0.02835 0.01781 -0.01058 -0.26502 D86 -2.18200 -0.00481 -0.03186 -0.09310 -0.12623 -2.30823 Item Value Threshold Converged? Maximum Force 0.043838 0.000450 NO RMS Force 0.006116 0.000300 NO Maximum Displacement 0.445206 0.001800 NO RMS Displacement 0.099813 0.001200 NO Predicted change in Energy=-3.227027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287771 -0.901864 -0.740508 2 6 0 -0.166131 0.555556 -1.113310 3 6 0 -1.646351 -1.056266 -0.105710 4 8 0 -2.233843 -2.055087 0.232219 5 6 0 -1.379591 1.225506 -0.467974 6 8 0 -1.690134 2.393545 -0.392021 7 8 0 -2.199140 0.231937 0.131060 8 6 0 1.388789 1.183893 -0.392510 9 6 0 2.451439 0.207442 -0.783559 10 6 0 2.250316 -1.080769 -0.392526 11 6 0 0.985972 -1.312564 0.378885 12 6 0 0.991450 -0.353704 1.605083 13 6 0 1.094409 1.126121 1.125160 14 1 0 1.543848 2.196776 -0.767802 15 1 0 3.277780 0.520313 -1.415458 16 1 0 0.132811 -0.521127 2.265362 17 1 0 1.882100 1.632938 1.693603 18 1 0 0.179468 1.691920 1.315316 19 1 0 1.886494 -0.605189 2.182525 20 1 0 -0.193377 -1.584679 -1.586934 21 1 0 -0.136790 0.762117 -2.186351 22 1 0 2.887797 -1.907359 -0.691864 23 1 0 0.851909 -2.347127 0.705083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509256 0.000000 3 C 1.507497 2.409207 0.000000 4 O 2.462380 3.591844 1.207057 0.000000 5 C 2.406668 1.528979 2.325699 3.461547 0.000000 6 O 3.598303 2.494202 3.461948 4.524999 1.210999 7 O 2.387147 2.405476 1.421655 2.289523 1.420451 8 C 2.698581 1.825413 3.783205 4.899463 2.769721 9 C 2.955620 2.661126 4.341465 5.301199 3.976537 10 C 2.568070 3.006044 3.907285 4.631121 4.301258 11 C 1.744745 2.654027 2.688799 3.307576 3.571394 12 C 2.727395 3.091344 3.221552 3.896405 3.523252 13 C 3.082834 2.631588 3.713437 4.689850 2.944254 14 H 3.599603 2.395205 4.604130 5.774888 3.095119 15 H 3.897602 3.457320 5.333676 6.302818 4.804803 16 H 3.058938 3.558656 3.012270 3.476745 3.578996 17 H 4.130189 3.637961 4.787411 5.716481 3.934088 18 H 3.342520 2.703513 3.592416 4.586636 2.414194 19 H 3.655074 4.052546 4.233259 4.783626 4.587363 20 H 1.091596 2.192183 2.141116 2.773824 3.249048 21 H 2.209546 1.093136 3.148708 4.264241 2.170739 22 H 3.331309 3.945890 4.650423 5.206433 5.298639 23 H 2.340382 3.573308 2.926604 3.135403 4.372569 6 7 8 9 10 6 O 0.000000 7 O 2.281501 0.000000 8 C 3.308024 3.748811 0.000000 9 C 4.699465 4.739728 1.495193 0.000000 10 C 5.253379 4.668511 2.422998 1.361192 0.000000 11 C 4.635847 3.548498 2.643787 2.410247 1.499123 12 C 4.327434 3.563086 2.551953 2.855182 2.470589 13 C 3.414949 3.554612 1.547036 2.515694 2.917166 14 H 3.261681 4.321864 1.091246 2.186646 3.373756 15 H 5.407087 5.698380 2.248344 1.086289 2.159985 16 H 4.345125 3.249669 3.398361 3.899073 3.444037 17 H 4.205853 4.589212 2.190175 2.914193 3.442633 18 H 2.627296 3.031796 2.153420 3.430861 3.859137 19 H 5.330380 4.647762 3.174796 3.126849 2.643753 20 H 4.415241 3.205414 3.405127 3.294262 2.766256 21 H 2.879940 3.147186 2.392311 2.995734 3.508890 22 H 6.288492 5.579491 3.448547 2.161296 1.085927 23 H 5.489953 4.036084 3.736449 3.361603 2.182648 11 12 13 14 15 11 C 0.000000 12 C 1.556600 0.000000 13 C 2.552620 1.559105 0.000000 14 H 3.733843 3.527134 2.220721 0.000000 15 H 3.439693 3.887786 3.404241 2.497300 0.000000 16 H 2.216541 1.096019 2.222196 4.310232 4.952157 17 H 3.347762 2.178954 1.095649 2.547713 3.584985 18 H 3.248734 2.219878 1.092431 2.540825 4.292939 19 H 2.136455 1.094435 2.177809 4.083239 4.018446 20 H 2.308539 3.620509 4.045032 4.241265 4.063167 21 H 3.485015 4.110104 3.551684 2.625847 3.508851 22 H 2.262128 3.359456 3.964823 4.319246 2.563058 23 H 1.093023 2.191622 3.506954 4.826512 4.313207 16 17 18 19 20 16 H 0.000000 17 H 2.833181 0.000000 18 H 2.408804 1.745146 0.000000 19 H 1.757650 2.290912 2.990435 0.000000 20 H 4.009704 5.042081 4.392968 4.415211 0.000000 21 H 4.640813 4.459629 3.636788 5.005026 2.422799 22 H 4.272794 4.385839 4.931392 3.310645 3.224734 23 H 2.507160 4.228402 4.139863 2.507499 2.631975 21 22 23 21 H 0.000000 22 H 4.302060 0.000000 23 H 4.359509 2.507927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256055 -0.829510 -0.807553 2 6 0 -0.193831 0.668195 -0.983220 3 6 0 -1.585422 -1.116603 -0.157237 4 8 0 -2.128658 -2.172271 0.060589 5 6 0 -1.403819 1.201265 -0.215404 6 8 0 -1.748053 2.336574 0.027694 7 8 0 -2.169634 0.107381 0.268979 8 6 0 1.365423 1.249702 -0.233078 9 6 0 2.443557 0.373532 -0.785848 10 6 0 2.297266 -0.961919 -0.566725 11 6 0 1.069372 -1.340599 0.205445 12 6 0 1.088699 -0.555474 1.549399 13 6 0 1.127711 0.978126 1.271269 14 1 0 1.474935 2.308725 -0.472447 15 1 0 3.236406 0.797983 -1.395153 16 1 0 0.260029 -0.840864 2.207514 17 1 0 1.918965 1.432097 1.878127 18 1 0 0.202831 1.479927 1.564864 19 1 0 2.011381 -0.849783 2.059133 20 1 0 -0.170675 -1.388657 -1.741174 21 1 0 -0.209569 1.017869 -2.018801 22 1 0 2.949292 -1.717320 -0.995056 23 1 0 0.979751 -2.413743 0.392604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370677 0.8570725 0.6458168 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.5698284921 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266807. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.536604139 A.U. after 15 cycles Convg = 0.5574D-08 -V/T = 2.0060 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 0.023890413 -0.013482373 0.020728309 2 6 0.031352843 0.022274269 0.018286785 3 6 0.009382843 0.010141729 0.002043894 4 8 -0.008151658 -0.016565797 0.004380308 5 6 0.008153577 -0.008169825 -0.003797903 6 8 -0.000075996 0.013574857 -0.002428857 7 8 0.001591113 -0.001354458 -0.002053371 8 6 -0.036355957 -0.014565081 -0.012257388 9 6 -0.004947664 -0.011619603 -0.001671490 10 6 -0.001926114 0.013269086 -0.009233494 11 6 -0.019456063 0.003306970 -0.016031414 12 6 -0.003687738 0.001928488 -0.006118810 13 6 0.001598691 0.002313896 0.003985120 14 1 -0.002824951 -0.000915829 0.000359562 15 1 0.000582171 -0.000592516 0.001268191 16 1 -0.001547358 0.000993544 -0.002551453 17 1 0.001750074 0.001073165 -0.002607797 18 1 -0.000735969 -0.000480317 0.003477247 19 1 -0.000556742 -0.001063938 0.001737317 20 1 0.001790893 -0.002218127 0.002973567 21 1 0.002110552 0.001101530 0.001820168 22 1 0.001217435 0.000819171 0.001877920 23 1 -0.003154396 0.000231161 -0.004186409 ------------------------------------------------------------------- Cartesian Forces: Max 0.036355957 RMS 0.009958187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044052999 RMS 0.005544922 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 7.16D-03 DEPred=-3.23D-02 R=-2.22D-01 Trust test=-2.22D-01 RLast= 8.73D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.63887. Iteration 1 RMS(Cart)= 0.05294456 RMS(Int)= 0.01559920 Iteration 2 RMS(Cart)= 0.02515107 RMS(Int)= 0.00032253 Iteration 3 RMS(Cart)= 0.00012106 RMS(Int)= 0.00030836 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00030836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 0.00979 0.05734 0.00000 0.05728 2.90936 R2 2.84876 -0.00083 0.00231 0.00000 0.00215 2.85091 R3 3.29709 -0.04085 -0.06637 0.00000 -0.06651 3.23058 R4 2.06282 -0.00076 0.00105 0.00000 0.00105 2.06387 R5 2.88935 -0.00929 -0.04637 0.00000 -0.04624 2.84312 R6 3.44953 -0.04405 -0.40868 0.00000 -0.40846 3.04107 R7 2.06573 -0.00152 0.00352 0.00000 0.00352 2.06925 R8 2.28101 0.01890 0.03098 0.00000 0.03098 2.31199 R9 2.68654 0.00373 0.04421 0.00000 0.04416 2.73069 R10 2.28846 0.01296 0.01950 0.00000 0.01950 2.30795 R11 2.68426 0.00496 0.03393 0.00000 0.03405 2.71831 R12 2.82551 0.00055 0.04780 0.00000 0.04822 2.87372 R13 2.92348 0.00032 -0.00700 0.00000 -0.00770 2.91578 R14 2.06216 -0.00137 -0.00188 0.00000 -0.00188 2.06028 R15 2.57228 -0.01242 -0.01707 0.00000 -0.01687 2.55541 R16 2.05279 -0.00046 -0.00051 0.00000 -0.00051 2.05228 R17 2.83293 -0.00086 0.03548 0.00000 0.03524 2.86817 R18 2.05210 -0.00043 -0.00226 0.00000 -0.00226 2.04985 R19 2.94155 -0.00172 -0.00655 0.00000 -0.00604 2.93551 R20 2.06551 -0.00108 0.00040 0.00000 0.00040 2.06592 R21 2.94628 -0.00208 0.00971 0.00000 0.00950 2.95578 R22 2.07118 -0.00048 -0.00009 0.00000 -0.00009 2.07109 R23 2.06818 0.00071 0.00213 0.00000 0.00213 2.07031 R24 2.07048 0.00040 0.00399 0.00000 0.00399 2.07447 R25 2.06439 0.00097 0.02728 0.00000 0.02728 2.09167 A1 1.84996 0.00045 -0.01195 0.00000 -0.01163 1.83833 A2 1.90387 0.00081 -0.02456 0.00000 -0.02452 1.87934 A3 1.98836 0.00111 0.00950 0.00000 0.00919 1.99755 A4 1.94298 -0.00164 0.02781 0.00000 0.02745 1.97043 A5 1.91812 0.00123 0.01221 0.00000 0.01228 1.93039 A6 1.86201 -0.00200 -0.01202 0.00000 -0.01167 1.85034 A7 1.82854 0.00197 0.01173 0.00000 0.01168 1.84022 A8 1.87917 0.00164 0.04900 0.00000 0.04915 1.92832 A9 2.01208 -0.00025 -0.01559 0.00000 -0.01533 1.99675 A10 1.93751 -0.00243 -0.01614 0.00000 -0.01546 1.92205 A11 1.93138 -0.00035 -0.03431 0.00000 -0.03419 1.89719 A12 1.87518 -0.00065 0.00381 0.00000 0.00365 1.87883 A13 2.26696 0.00032 -0.00027 0.00000 -0.00016 2.26680 A14 1.90472 -0.00428 0.00422 0.00000 0.00406 1.90878 A15 2.11056 0.00401 -0.00347 0.00000 -0.00335 2.10721 A16 2.28182 -0.00429 -0.03702 0.00000 -0.03714 2.24468 A17 1.90648 -0.00190 0.01288 0.00000 0.01313 1.91960 A18 2.09469 0.00619 0.02411 0.00000 0.02399 2.11868 A19 1.91690 0.00406 -0.01576 0.00000 -0.01572 1.90118 A20 1.85181 -0.00340 0.01355 0.00000 0.01340 1.86521 A21 1.78486 0.00217 0.07647 0.00000 0.07639 1.86124 A22 1.88046 -0.00031 -0.00758 0.00000 -0.00752 1.87293 A23 1.94703 0.00236 -0.04011 0.00000 -0.03953 1.90751 A24 1.99899 0.00049 -0.02882 0.00000 -0.02852 1.97047 A25 1.98131 -0.00145 -0.00308 0.00000 -0.00199 1.97933 A26 2.02406 0.00141 0.00663 0.00000 0.00718 2.03124 A27 2.09981 0.00017 -0.01094 0.00000 -0.01113 2.08868 A28 2.15565 -0.00154 0.00172 0.00000 0.00156 2.15721 A29 2.00289 -0.00031 -0.02496 0.00000 -0.02510 1.97778 A30 2.15849 -0.00021 0.00755 0.00000 0.00764 2.16614 A31 2.11677 0.00057 0.01659 0.00000 0.01667 2.13344 A32 1.82262 -0.00291 -0.02427 0.00000 -0.02498 1.79764 A33 1.94225 -0.00068 0.01550 0.00000 0.01640 1.95864 A34 1.90152 -0.00083 0.02015 0.00000 0.02026 1.92178 A35 1.88298 0.00166 -0.02670 0.00000 -0.02643 1.85655 A36 1.98599 0.00154 0.01285 0.00000 0.01307 1.99906 A37 1.92665 0.00101 0.00080 0.00000 0.00041 1.92706 A38 1.92029 0.00223 0.00004 0.00000 0.00099 1.92129 A39 1.95812 0.00022 0.01000 0.00000 0.00978 1.96790 A40 1.85142 -0.00194 -0.01266 0.00000 -0.01298 1.83844 A41 1.96293 -0.00187 -0.01910 0.00000 -0.01962 1.94331 A42 1.90340 0.00067 0.02208 0.00000 0.02201 1.92541 A43 1.86266 0.00064 0.00095 0.00000 0.00104 1.86369 A44 1.92835 -0.00471 -0.01260 0.00000 -0.01291 1.91544 A45 1.93360 0.00014 -0.00957 0.00000 -0.00950 1.92410 A46 1.88682 0.00287 0.10179 0.00000 0.10159 1.98841 A47 1.90374 0.00343 0.01369 0.00000 0.01394 1.91768 A48 1.96351 -0.00080 -0.05132 0.00000 -0.05105 1.91246 A49 1.84651 -0.00076 -0.04421 0.00000 -0.04391 1.80260 D1 0.15539 -0.00103 -0.02532 0.00000 -0.02522 0.13017 D2 2.21902 -0.00206 -0.01274 0.00000 -0.01260 2.20642 D3 -1.97170 -0.00187 0.01832 0.00000 0.01835 -1.95336 D4 -1.93839 0.00022 -0.03881 0.00000 -0.03835 -1.97674 D5 0.12524 -0.00081 -0.02623 0.00000 -0.02573 0.09951 D6 2.21770 -0.00061 0.00483 0.00000 0.00522 2.22292 D7 2.26666 0.00148 -0.01268 0.00000 -0.01244 2.25422 D8 -1.95289 0.00044 -0.00011 0.00000 0.00018 -1.95271 D9 0.13957 0.00064 0.03095 0.00000 0.03113 0.17070 D10 3.00506 0.00055 -0.00823 0.00000 -0.00824 2.99682 D11 -0.18409 0.00201 0.00824 0.00000 0.00829 -0.17580 D12 -1.21007 0.00091 -0.03046 0.00000 -0.03022 -1.24029 D13 1.88396 0.00237 -0.01399 0.00000 -0.01369 1.87027 D14 0.84900 -0.00180 -0.01934 0.00000 -0.01924 0.82975 D15 -2.34016 -0.00034 -0.00286 0.00000 -0.00272 -2.34287 D16 -1.08683 0.00054 0.01535 0.00000 0.01602 -1.07081 D17 0.94021 0.00054 -0.02230 0.00000 -0.02127 0.91894 D18 3.06849 0.00081 0.00395 0.00000 0.00456 3.07306 D19 -3.12222 0.00046 0.02951 0.00000 0.02968 -3.09254 D20 -1.09518 0.00045 -0.00814 0.00000 -0.00761 -1.10280 D21 1.03310 0.00072 0.01811 0.00000 0.01822 1.05132 D22 1.06834 0.00114 0.00605 0.00000 0.00622 1.07456 D23 3.09537 0.00114 -0.03160 0.00000 -0.03107 3.06430 D24 -1.05953 0.00141 -0.00535 0.00000 -0.00524 -1.06477 D25 3.04003 0.00098 0.03579 0.00000 0.03583 3.07586 D26 -0.07986 0.00096 0.03668 0.00000 0.03659 -0.04327 D27 1.01643 -0.00087 -0.02059 0.00000 -0.02099 0.99544 D28 -2.10346 -0.00089 -0.01970 0.00000 -0.02023 -2.12369 D29 -1.06409 0.00175 0.00501 0.00000 0.00517 -1.05892 D30 2.09920 0.00173 0.00590 0.00000 0.00593 2.10513 D31 0.86626 0.00163 0.02777 0.00000 0.02730 0.89356 D32 -1.17591 -0.00061 0.03075 0.00000 0.03082 -1.14509 D33 3.01478 0.00010 -0.00293 0.00000 -0.00309 3.01169 D34 2.85833 0.00364 0.06129 0.00000 0.06108 2.91941 D35 0.81616 0.00140 0.06427 0.00000 0.06461 0.88077 D36 -1.27634 0.00211 0.03058 0.00000 0.03070 -1.24564 D37 -1.31094 0.00134 0.01295 0.00000 0.01285 -1.29809 D38 2.93008 -0.00090 0.01594 0.00000 0.01637 2.94645 D39 0.83759 -0.00019 -0.01775 0.00000 -0.01754 0.82005 D40 0.13731 -0.00091 0.01614 0.00000 0.01645 0.15375 D41 -3.04683 0.00030 0.03091 0.00000 0.03128 -3.01555 D42 -0.03438 -0.00001 -0.03236 0.00000 -0.03242 -0.06680 D43 3.12620 0.00011 -0.03065 0.00000 -0.03086 3.09535 D44 -1.00969 -0.00101 -0.01444 0.00000 -0.01478 -1.02446 D45 2.04325 -0.00055 -0.03975 0.00000 -0.03993 2.00332 D46 0.92057 0.00081 0.06256 0.00000 0.06275 0.98331 D47 -2.30968 0.00127 0.03726 0.00000 0.03759 -2.27209 D48 -3.08160 0.00140 0.00248 0.00000 0.00199 -3.07961 D49 -0.02866 0.00186 -0.02282 0.00000 -0.02316 -0.05182 D50 1.19522 -0.00189 0.00231 0.00000 0.00265 1.19787 D51 -2.97615 -0.00062 0.00498 0.00000 0.00540 -2.97075 D52 -0.96032 0.00020 0.00599 0.00000 0.00653 -0.95379 D53 -0.77733 -0.00007 -0.03461 0.00000 -0.03513 -0.81245 D54 1.33449 0.00120 -0.03195 0.00000 -0.03237 1.30211 D55 -2.93287 0.00202 -0.03093 0.00000 -0.03124 -2.96411 D56 -3.06743 -0.00163 0.03989 0.00000 0.03972 -3.02771 D57 -0.95561 -0.00036 0.04255 0.00000 0.04247 -0.91314 D58 1.06021 0.00046 0.04357 0.00000 0.04360 1.10382 D59 -0.00391 0.00045 -0.02721 0.00000 -0.02709 -0.03100 D60 3.03101 0.00105 -0.03443 0.00000 -0.03423 2.99678 D61 -3.05370 -0.00013 0.00000 0.00000 -0.00015 -3.05385 D62 -0.01878 0.00047 -0.00722 0.00000 -0.00729 -0.02607 D63 1.09407 -0.00010 -0.02436 0.00000 -0.02409 1.06997 D64 -0.97381 0.00138 -0.01903 0.00000 -0.01898 -0.99279 D65 -3.11783 -0.00216 -0.00890 0.00000 -0.00875 -3.12658 D66 -1.94366 -0.00063 -0.01672 0.00000 -0.01656 -1.96022 D67 2.27165 0.00085 -0.01139 0.00000 -0.01144 2.26021 D68 0.12763 -0.00270 -0.00126 0.00000 -0.00122 0.12641 D69 -0.96711 0.00093 0.08090 0.00000 0.08127 -0.88584 D70 1.23223 0.00035 0.06327 0.00000 0.06354 1.29577 D71 -3.02347 0.00007 0.06194 0.00000 0.06206 -2.96140 D72 1.02254 -0.00196 0.04478 0.00000 0.04492 1.06746 D73 -3.06131 -0.00254 0.02715 0.00000 0.02719 -3.03411 D74 -1.03382 -0.00282 0.02582 0.00000 0.02572 -1.00810 D75 -3.08074 0.00175 0.04348 0.00000 0.04375 -3.03699 D76 -0.88141 0.00117 0.02585 0.00000 0.02603 -0.85538 D77 1.14608 0.00089 0.02452 0.00000 0.02455 1.17063 D78 -0.15945 0.00188 -0.00191 0.00000 -0.00191 -0.16137 D79 -2.28893 0.00247 0.00925 0.00000 0.00914 -2.27979 D80 1.95104 0.00169 0.08314 0.00000 0.08329 2.03433 D81 -2.35606 0.00127 -0.00093 0.00000 -0.00093 -2.35699 D82 1.79765 0.00186 0.01023 0.00000 0.01012 1.80777 D83 -0.24556 0.00108 0.08412 0.00000 0.08427 -0.16130 D84 1.86446 0.00119 -0.00440 0.00000 -0.00430 1.86016 D85 -0.26502 0.00178 0.00676 0.00000 0.00675 -0.25827 D86 -2.30823 0.00099 0.08065 0.00000 0.08090 -2.22733 Item Value Threshold Converged? Maximum Force 0.044053 0.000450 NO RMS Force 0.005545 0.000300 NO Maximum Displacement 0.285832 0.001800 NO RMS Displacement 0.064073 0.001200 NO Predicted change in Energy=-4.651214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260581 -0.924682 -0.712035 2 6 0 -0.090504 0.562785 -1.070906 3 6 0 -1.642425 -1.035897 -0.116954 4 8 0 -2.285189 -2.029556 0.193418 5 6 0 -1.297392 1.253762 -0.496857 6 8 0 -1.557756 2.446922 -0.482976 7 8 0 -2.174577 0.288341 0.109527 8 6 0 1.252353 1.152038 -0.408147 9 6 0 2.382376 0.207246 -0.786262 10 6 0 2.243586 -1.080905 -0.398933 11 6 0 0.975446 -1.336267 0.394939 12 6 0 1.019105 -0.371964 1.612015 13 6 0 1.044828 1.112642 1.120290 14 1 0 1.392592 2.159583 -0.800366 15 1 0 3.185201 0.558796 -1.427603 16 1 0 0.199236 -0.543952 2.318689 17 1 0 1.850297 1.659771 1.627190 18 1 0 0.129633 1.632617 1.462625 19 1 0 1.947952 -0.613910 2.140185 20 1 0 -0.149365 -1.608910 -1.555989 21 1 0 -0.047334 0.766793 -2.145866 22 1 0 2.903546 -1.883904 -0.709245 23 1 0 0.850424 -2.369020 0.731031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539569 0.000000 3 C 1.508637 2.423689 0.000000 4 O 2.477827 3.624277 1.223451 0.000000 5 C 2.422168 1.504512 2.346468 3.497484 0.000000 6 O 3.619786 2.459362 3.503024 4.585360 1.221317 7 O 2.410347 2.410830 1.445021 2.322050 1.438470 8 C 2.587292 1.609265 3.640274 4.795688 2.553314 9 C 2.876107 2.514471 4.265255 5.267752 3.836618 10 C 2.528496 2.932788 3.896488 4.664828 4.242497 11 C 1.709548 2.625138 2.684307 3.339611 3.559402 12 C 2.710037 3.050091 3.242512 3.959594 3.529375 13 C 3.035160 2.528372 3.656272 4.671350 2.849750 14 H 3.500496 2.196026 4.459762 5.662381 2.854583 15 H 3.819183 3.295071 5.250412 6.265177 4.630648 16 H 3.088960 3.577453 3.092908 3.591123 3.660461 17 H 4.075190 3.499973 4.744236 5.724428 3.818948 18 H 3.379525 2.758945 3.571586 4.566592 2.453467 19 H 3.620684 3.981334 4.261873 4.869645 4.579787 20 H 1.092151 2.225989 2.151370 2.792689 3.261075 21 H 2.227652 1.094998 3.148094 4.277828 2.125797 22 H 3.306329 3.883481 4.662164 5.268680 5.247659 23 H 2.324410 3.567605 2.951371 3.199427 4.386955 6 7 8 9 10 6 O 0.000000 7 O 2.321854 0.000000 8 C 3.095002 3.571808 0.000000 9 C 4.542331 4.644872 1.520709 0.000000 10 C 5.186794 4.653336 2.443085 1.352264 0.000000 11 C 4.636849 3.555764 2.629313 2.399400 1.517769 12 C 4.356067 3.590694 2.541268 2.818816 2.458834 13 C 3.335298 3.473570 1.542964 2.498743 2.925185 14 H 2.981251 4.129667 1.090252 2.188947 3.374330 15 H 5.191626 5.582396 2.264317 1.086018 2.152539 16 H 4.458888 3.347850 3.379508 3.869253 3.442842 17 H 4.085001 4.514835 2.181268 2.866651 3.430912 18 H 2.701062 2.991210 2.234109 3.487696 3.911189 19 H 5.342252 4.683255 3.177487 3.070360 2.598577 20 H 4.425460 3.236508 3.302300 3.209457 2.709941 21 H 2.805247 3.137017 2.203921 2.839913 3.422584 22 H 6.221773 5.583580 3.469011 2.156491 1.084734 23 H 5.519642 4.074122 3.722515 3.359494 2.208384 11 12 13 14 15 11 C 0.000000 12 C 1.553402 0.000000 13 C 2.555015 1.564132 0.000000 14 H 3.718028 3.516789 2.214937 0.000000 15 H 3.434523 3.846761 3.373381 2.483826 0.000000 16 H 2.220603 1.095972 2.212576 4.296709 4.915969 17 H 3.355600 2.195235 1.097760 2.520384 3.510823 18 H 3.266439 2.198141 1.106865 2.644596 4.340853 19 H 2.124488 1.095563 2.199272 4.080138 3.954129 20 H 2.268404 3.596054 3.999426 4.141272 3.979292 21 H 3.453206 4.068873 3.461243 2.413218 3.317898 22 H 2.288384 3.350422 3.972570 4.317530 2.561670 23 H 1.093237 2.189250 3.508743 4.811171 4.322383 16 17 18 19 20 16 H 0.000000 17 H 2.839114 0.000000 18 H 2.339903 1.728729 0.000000 19 H 1.759195 2.332879 2.968545 0.000000 20 H 4.033458 4.981521 4.438171 4.364684 0.000000 21 H 4.659517 4.316754 3.715128 4.925214 2.449965 22 H 4.275179 4.373316 4.977703 3.262713 3.180073 23 H 2.505110 4.246646 4.131328 2.504135 2.609177 21 22 23 21 H 0.000000 22 H 4.218739 0.000000 23 H 4.349233 2.554417 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223645 -0.854419 -0.786581 2 6 0 -0.141421 0.677058 -0.921092 3 6 0 -1.568900 -1.128173 -0.161016 4 8 0 -2.148437 -2.190409 0.019602 5 6 0 -1.351106 1.207824 -0.201018 6 8 0 -1.666742 2.369555 0.004819 7 8 0 -2.151841 0.116361 0.285528 8 6 0 1.201930 1.231768 -0.230123 9 6 0 2.356235 0.416870 -0.792329 10 6 0 2.297137 -0.920427 -0.600588 11 6 0 1.081583 -1.360188 0.194813 12 6 0 1.137175 -0.588613 1.541899 13 6 0 1.069207 0.952190 1.281485 14 1 0 1.275535 2.292865 -0.469505 15 1 0 3.110197 0.903560 -1.403975 16 1 0 0.360801 -0.908770 2.246098 17 1 0 1.870983 1.459698 1.833452 18 1 0 0.147671 1.364686 1.735103 19 1 0 2.100436 -0.856602 1.989747 20 1 0 -0.120285 -1.397164 -1.728674 21 1 0 -0.158978 1.042178 -1.953275 22 1 0 2.978934 -1.630910 -1.055574 23 1 0 1.021695 -2.436922 0.374322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276853 0.8857572 0.6573602 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.4137892480 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.551115724 A.U. after 15 cycles Convg = 0.4514D-08 -V/T = 2.0060 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 0.020556083 -0.004454435 0.022681338 2 6 0.014318724 0.000932397 0.002892597 3 6 -0.006724947 -0.003499555 0.007929876 4 8 0.005627139 0.007980993 -0.002178138 5 6 -0.012366873 0.004732394 0.003101271 6 8 -0.000647774 -0.005710079 0.000225969 7 8 0.010603766 -0.002136764 -0.008432447 8 6 -0.010345356 -0.008857670 -0.005718895 9 6 -0.001043153 -0.003650012 -0.005381581 10 6 -0.008902794 0.009647143 -0.005515392 11 6 -0.014207532 0.004781960 -0.019021961 12 6 -0.003488919 0.002197169 -0.002540120 13 6 0.002403980 0.003403391 0.019552569 14 1 0.001287864 0.001748116 0.003146830 15 1 0.001608026 -0.000188447 0.002048600 16 1 -0.001748461 -0.000549243 -0.002634616 17 1 0.002271531 -0.002085220 -0.002813720 18 1 0.003739553 -0.002558041 -0.009325739 19 1 -0.000960644 0.001126490 0.002179385 20 1 -0.000930646 -0.000050145 0.001709597 21 1 -0.000679342 -0.003110923 -0.000197972 22 1 0.001833499 0.000128370 0.003180153 23 1 -0.002203723 0.000172112 -0.004887605 ------------------------------------------------------------------- Cartesian Forces: Max 0.022681338 RMS 0.007113488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032858593 RMS 0.003585867 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00704 0.00887 0.01151 0.01309 Eigenvalues --- 0.01829 0.02072 0.02106 0.02493 0.02986 Eigenvalues --- 0.03338 0.03387 0.04026 0.04250 0.04587 Eigenvalues --- 0.04939 0.05075 0.05186 0.05549 0.05774 Eigenvalues --- 0.05887 0.06690 0.07417 0.07673 0.07896 Eigenvalues --- 0.08169 0.08429 0.09355 0.10357 0.10447 Eigenvalues --- 0.12238 0.14135 0.15586 0.15886 0.16224 Eigenvalues --- 0.19420 0.20507 0.23588 0.24927 0.25486 Eigenvalues --- 0.25811 0.27963 0.28570 0.29852 0.31184 Eigenvalues --- 0.33734 0.33856 0.34216 0.34715 0.35017 Eigenvalues --- 0.35035 0.35088 0.35095 0.35289 0.35339 Eigenvalues --- 0.35651 0.37285 0.40521 0.45188 0.47001 Eigenvalues --- 0.49837 1.01621 1.12150 RFO step: Lambda=-1.61089708D-02 EMin= 4.60302306D-03 Quartic linear search produced a step of -0.01157. Iteration 1 RMS(Cart)= 0.04419886 RMS(Int)= 0.00809562 Iteration 2 RMS(Cart)= 0.01317632 RMS(Int)= 0.00036151 Iteration 3 RMS(Cart)= 0.00004192 RMS(Int)= 0.00035954 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90936 -0.00072 0.00038 0.03614 0.03579 2.94515 R2 2.85091 -0.00173 0.00002 0.01314 0.01344 2.86435 R3 3.23058 -0.03286 -0.00043 -0.30845 -0.30865 2.92193 R4 2.06387 -0.00139 0.00001 -0.00268 -0.00267 2.06119 R5 2.84312 0.00581 -0.00030 0.02696 0.02629 2.86941 R6 3.04107 -0.00860 -0.00268 -0.01208 -0.01537 3.02570 R7 2.06925 -0.00041 0.00002 -0.00203 -0.00201 2.06724 R8 2.31199 -0.00999 0.00020 -0.00264 -0.00243 2.30955 R9 2.73069 -0.00720 0.00029 -0.01596 -0.01535 2.71534 R10 2.30795 -0.00544 0.00013 0.00242 0.00254 2.31050 R11 2.71831 -0.00810 0.00022 -0.01000 -0.00982 2.70849 R12 2.87372 -0.00235 0.00031 -0.00484 -0.00462 2.86910 R13 2.91578 0.00205 -0.00004 0.04910 0.04909 2.96487 R14 2.06028 0.00065 -0.00001 0.00255 0.00254 2.06282 R15 2.55541 -0.00720 -0.00011 -0.03154 -0.03120 2.52421 R16 2.05228 -0.00008 0.00000 -0.00060 -0.00061 2.05167 R17 2.86817 -0.00304 0.00023 0.01043 0.01113 2.87930 R18 2.04985 0.00011 -0.00001 -0.00059 -0.00060 2.04925 R19 2.93551 0.00115 -0.00005 0.01999 0.02003 2.95554 R20 2.06592 -0.00141 0.00000 -0.00121 -0.00121 2.06471 R21 2.95578 -0.00451 0.00007 -0.01040 -0.01025 2.94554 R22 2.07109 -0.00031 0.00000 0.00001 0.00001 2.07110 R23 2.07031 -0.00001 0.00001 -0.00087 -0.00085 2.06946 R24 2.07447 -0.00067 0.00003 -0.00405 -0.00403 2.07044 R25 2.09167 -0.00718 0.00018 -0.02724 -0.02706 2.06461 A1 1.83833 -0.00011 -0.00008 -0.00353 -0.00410 1.83423 A2 1.87934 0.00359 -0.00016 0.03403 0.03348 1.91282 A3 1.99755 -0.00049 0.00007 -0.01158 -0.01163 1.98592 A4 1.97043 -0.00156 0.00019 0.01022 0.01062 1.98105 A5 1.93039 0.00049 0.00008 -0.02209 -0.02225 1.90815 A6 1.85034 -0.00187 -0.00008 -0.00511 -0.00509 1.84524 A7 1.84022 -0.00138 0.00008 -0.00574 -0.00514 1.83508 A8 1.92832 -0.00190 0.00032 -0.02883 -0.02887 1.89944 A9 1.99675 -0.00046 -0.00010 -0.01004 -0.01024 1.98651 A10 1.92205 0.00291 -0.00011 0.03786 0.03774 1.95979 A11 1.89719 -0.00037 -0.00023 -0.02249 -0.02352 1.87367 A12 1.87883 0.00134 0.00003 0.03055 0.03075 1.90958 A13 2.26680 0.00004 0.00000 -0.00537 -0.00668 2.26012 A14 1.90878 -0.00066 0.00003 0.00204 0.00143 1.91021 A15 2.10721 0.00068 -0.00002 0.00562 0.00429 2.11149 A16 2.24468 0.00351 -0.00024 0.00415 0.00410 2.24879 A17 1.91960 -0.00295 0.00008 -0.00671 -0.00724 1.91237 A18 2.11868 -0.00057 0.00016 0.00300 0.00335 2.12203 A19 1.90118 0.00534 -0.00010 0.02202 0.02215 1.92333 A20 1.86521 -0.00243 0.00009 -0.03063 -0.03078 1.83443 A21 1.86124 -0.00162 0.00050 0.02016 0.02111 1.88235 A22 1.87293 0.00397 -0.00005 0.04692 0.04691 1.91984 A23 1.90751 0.00339 -0.00027 0.01300 0.01248 1.91999 A24 1.97047 -0.00101 -0.00019 -0.02328 -0.02289 1.94758 A25 1.97933 -0.00240 -0.00003 -0.02363 -0.02458 1.95475 A26 2.03124 -0.00303 0.00004 -0.02362 -0.02390 2.00734 A27 2.08868 0.00259 -0.00007 0.01846 0.01821 2.10688 A28 2.15721 0.00058 0.00001 0.00939 0.00920 2.16641 A29 1.97778 0.00302 -0.00016 0.01100 0.01091 1.98869 A30 2.16614 -0.00102 0.00005 0.00102 0.00050 2.16664 A31 2.13344 -0.00186 0.00011 -0.00699 -0.00748 2.12596 A32 1.79764 -0.00034 -0.00015 0.01911 0.01875 1.81639 A33 1.95864 0.00045 0.00009 0.02732 0.02724 1.98589 A34 1.92178 -0.00294 0.00013 -0.03339 -0.03328 1.88850 A35 1.85655 0.00125 -0.00018 -0.00139 -0.00192 1.85463 A36 1.99906 0.00069 0.00008 -0.00609 -0.00589 1.99316 A37 1.92706 0.00096 0.00001 -0.00207 -0.00185 1.92520 A38 1.92129 0.00031 -0.00001 0.00507 0.00536 1.92664 A39 1.96790 -0.00217 0.00007 -0.01799 -0.01838 1.94952 A40 1.83844 0.00199 -0.00008 0.01625 0.01645 1.85489 A41 1.94331 0.00178 -0.00012 -0.00425 -0.00432 1.93899 A42 1.92541 -0.00219 0.00015 -0.00433 -0.00459 1.92082 A43 1.86369 0.00020 0.00001 0.00639 0.00653 1.87022 A44 1.91544 -0.00240 -0.00008 -0.03064 -0.03073 1.88472 A45 1.92410 0.00070 -0.00006 0.00804 0.00784 1.93194 A46 1.98841 -0.00457 0.00067 -0.00522 -0.00488 1.98353 A47 1.91768 0.00172 0.00009 0.03056 0.03093 1.94861 A48 1.91246 0.00304 -0.00034 -0.01093 -0.01208 1.90039 A49 1.80260 0.00198 -0.00029 0.01278 0.01259 1.81518 D1 0.13017 -0.00147 -0.00017 -0.03511 -0.03517 0.09500 D2 2.20642 0.00020 -0.00009 -0.00850 -0.00846 2.19796 D3 -1.95336 0.00018 0.00012 0.00237 0.00268 -1.95067 D4 -1.97674 -0.00141 -0.00026 -0.06244 -0.06299 -2.03973 D5 0.09951 0.00026 -0.00018 -0.03583 -0.03628 0.06323 D6 2.22292 0.00024 0.00003 -0.02497 -0.02514 2.19778 D7 2.25422 -0.00122 -0.00009 -0.07226 -0.07232 2.18190 D8 -1.95271 0.00045 0.00000 -0.04565 -0.04561 -1.99832 D9 0.17070 0.00043 0.00020 -0.03479 -0.03446 0.13623 D10 2.99682 -0.00060 -0.00005 -0.04432 -0.04419 2.95263 D11 -0.17580 0.00145 0.00005 0.04345 0.04355 -0.13225 D12 -1.24029 0.00285 -0.00020 -0.00008 -0.00034 -1.24063 D13 1.87027 0.00490 -0.00009 0.08770 0.08740 1.95766 D14 0.82975 -0.00022 -0.00013 -0.01500 -0.01511 0.81465 D15 -2.34287 0.00183 -0.00002 0.07278 0.07263 -2.27024 D16 -1.07081 0.00031 0.00009 0.02018 0.02022 -1.05058 D17 0.91894 0.00178 -0.00016 0.04094 0.04129 0.96023 D18 3.07306 0.00118 0.00002 0.03321 0.03334 3.10639 D19 -3.09254 -0.00092 0.00019 -0.00244 -0.00263 -3.09517 D20 -1.10280 0.00054 -0.00006 0.01832 0.01844 -1.08436 D21 1.05132 -0.00005 0.00012 0.01059 0.01048 1.06180 D22 1.07456 0.00064 0.00004 0.02224 0.02202 1.09658 D23 3.06430 0.00211 -0.00021 0.04300 0.04309 3.10740 D24 -1.06477 0.00151 -0.00004 0.03527 0.03514 -1.02963 D25 3.07586 0.00044 0.00023 0.03792 0.03796 3.11382 D26 -0.04327 0.00091 0.00024 0.01493 0.01518 -0.02809 D27 0.99544 0.00196 -0.00013 0.05567 0.05570 1.05114 D28 -2.12369 0.00244 -0.00012 0.03268 0.03291 -2.09078 D29 -1.05892 -0.00112 0.00003 0.01023 0.01059 -1.04833 D30 2.10513 -0.00064 0.00004 -0.01276 -0.01219 2.09294 D31 0.89356 0.00132 0.00019 0.04602 0.04576 0.93931 D32 -1.14509 -0.00061 0.00020 0.03608 0.03647 -1.10861 D33 3.01169 0.00095 -0.00002 0.02727 0.02640 3.03809 D34 2.91941 0.00026 0.00040 0.04452 0.04413 2.96354 D35 0.88077 -0.00168 0.00042 0.03458 0.03484 0.91561 D36 -1.24564 -0.00011 0.00020 0.02577 0.02477 -1.22087 D37 -1.29809 0.00223 0.00009 0.05662 0.05698 -1.24111 D38 2.94645 0.00029 0.00010 0.04668 0.04770 2.99415 D39 0.82005 0.00186 -0.00012 0.03786 0.03763 0.85767 D40 0.15375 -0.00055 0.00010 -0.03330 -0.03361 0.12014 D41 -3.01555 0.00127 0.00020 0.04484 0.04513 -2.97042 D42 -0.06680 -0.00025 -0.00021 0.01117 0.01108 -0.05573 D43 3.09535 0.00013 -0.00020 -0.00991 -0.00978 3.08557 D44 -1.02446 0.00155 -0.00009 0.00898 0.00890 -1.01557 D45 2.00332 0.00289 -0.00026 0.04910 0.04909 2.05241 D46 0.98331 0.00007 0.00041 0.02289 0.02327 1.00658 D47 -2.27209 0.00140 0.00024 0.06300 0.06346 -2.20863 D48 -3.07961 -0.00118 0.00002 -0.01578 -0.01629 -3.09589 D49 -0.05182 0.00015 -0.00015 0.02434 0.02390 -0.02792 D50 1.19787 -0.00335 0.00001 -0.05979 -0.05980 1.13807 D51 -2.97075 -0.00232 0.00003 -0.03644 -0.03645 -3.00720 D52 -0.95379 -0.00220 0.00003 -0.01823 -0.01836 -0.97215 D53 -0.81245 -0.00134 -0.00022 -0.04103 -0.04121 -0.85366 D54 1.30211 -0.00031 -0.00020 -0.01768 -0.01785 1.28426 D55 -2.96411 -0.00019 -0.00020 0.00053 0.00023 -2.96388 D56 -3.02771 -0.00089 0.00026 -0.00249 -0.00254 -3.03025 D57 -0.91314 0.00014 0.00028 0.02086 0.02081 -0.89234 D58 1.10382 0.00026 0.00028 0.03907 0.03889 1.14271 D59 -0.03100 0.00101 -0.00018 0.01094 0.01082 -0.02018 D60 2.99678 0.00223 -0.00023 0.05946 0.05947 3.05625 D61 -3.05385 -0.00051 0.00000 -0.03145 -0.03146 -3.08531 D62 -0.02607 0.00071 -0.00005 0.01708 0.01719 -0.00888 D63 1.06997 0.00153 -0.00016 0.02394 0.02388 1.09385 D64 -0.99279 0.00066 -0.00013 -0.01490 -0.01493 -1.00771 D65 -3.12658 -0.00191 -0.00006 -0.00739 -0.00750 -3.13408 D66 -1.96022 0.00028 -0.00011 -0.02412 -0.02406 -1.98428 D67 2.26021 -0.00059 -0.00007 -0.06296 -0.06286 2.19734 D68 0.12641 -0.00316 -0.00001 -0.05545 -0.05543 0.07098 D69 -0.88584 -0.00328 0.00052 -0.04542 -0.04518 -0.93101 D70 1.29577 -0.00232 0.00041 -0.06041 -0.06019 1.23558 D71 -2.96140 -0.00199 0.00040 -0.05217 -0.05209 -3.01349 D72 1.06746 -0.00277 0.00029 -0.01046 -0.01034 1.05712 D73 -3.03411 -0.00180 0.00018 -0.02546 -0.02536 -3.05947 D74 -1.00810 -0.00147 0.00017 -0.01721 -0.01725 -1.02536 D75 -3.03699 -0.00050 0.00028 -0.02016 -0.01997 -3.05696 D76 -0.85538 0.00046 0.00017 -0.03515 -0.03499 -0.89037 D77 1.17063 0.00080 0.00016 -0.02691 -0.02688 1.14375 D78 -0.16137 0.00138 -0.00001 0.02392 0.02301 -0.13836 D79 -2.27979 0.00096 0.00006 0.01402 0.01377 -2.26602 D80 2.03433 -0.00398 0.00054 -0.01173 -0.01140 2.02294 D81 -2.35699 0.00267 -0.00001 0.04663 0.04600 -2.31100 D82 1.80777 0.00224 0.00007 0.03674 0.03676 1.84452 D83 -0.16130 -0.00269 0.00055 0.01098 0.01159 -0.14970 D84 1.86016 0.00270 -0.00003 0.04414 0.04354 1.90369 D85 -0.25827 0.00228 0.00004 0.03425 0.03430 -0.22397 D86 -2.22733 -0.00265 0.00052 0.00849 0.00913 -2.21820 Item Value Threshold Converged? Maximum Force 0.032859 0.000450 NO RMS Force 0.003586 0.000300 NO Maximum Displacement 0.243516 0.001800 NO RMS Displacement 0.051345 0.001200 NO Predicted change in Energy=-9.877499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209234 -0.927246 -0.644143 2 6 0 -0.065833 0.568029 -1.059512 3 6 0 -1.595916 -1.038455 -0.042279 4 8 0 -2.233074 -2.035690 0.263068 5 6 0 -1.323638 1.245101 -0.544615 6 8 0 -1.642617 2.423505 -0.611840 7 8 0 -2.170080 0.272870 0.081942 8 6 0 1.261635 1.164746 -0.392149 9 6 0 2.374234 0.220854 -0.812047 10 6 0 2.200083 -1.053391 -0.451201 11 6 0 0.922317 -1.302793 0.340413 12 6 0 0.997977 -0.375584 1.597658 13 6 0 1.078852 1.119824 1.165464 14 1 0 1.437773 2.179416 -0.754088 15 1 0 3.200089 0.573716 -1.422123 16 1 0 0.154938 -0.544757 2.277244 17 1 0 1.901453 1.641555 1.666991 18 1 0 0.183675 1.638357 1.516798 19 1 0 1.908452 -0.660921 2.135140 20 1 0 -0.120157 -1.625695 -1.477175 21 1 0 -0.030675 0.724522 -2.141625 22 1 0 2.861835 -1.863093 -0.738292 23 1 0 0.779361 -2.342542 0.644140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558506 0.000000 3 C 1.515749 2.440637 0.000000 4 O 2.479437 3.636688 1.222163 0.000000 5 C 2.443541 1.518426 2.353955 3.499001 0.000000 6 O 3.644607 2.475772 3.508810 4.582414 1.222662 7 O 2.410891 2.412030 1.436896 2.316511 1.433273 8 C 2.569705 1.601129 3.625203 4.783836 2.591011 9 C 2.832072 2.477034 4.235622 5.241674 3.846409 10 C 2.420319 2.851915 3.817990 4.596517 4.208134 11 C 1.546219 2.536967 2.560825 3.240311 3.509893 12 C 2.605256 3.013744 3.139597 3.869984 3.550472 13 C 3.020652 2.562284 3.642965 4.662664 2.951613 14 H 3.517963 2.225013 4.479357 5.681271 2.922707 15 H 3.805472 3.285995 5.244495 6.258444 4.656703 16 H 2.968740 3.524339 2.947781 3.461559 3.654129 17 H 4.049084 3.529375 4.726061 5.708542 3.930596 18 H 3.377331 2.800934 3.572533 4.572870 2.583808 19 H 3.504274 3.951445 4.142979 4.748356 4.610901 20 H 1.090737 2.233790 2.140477 2.767843 3.249539 21 H 2.236666 1.093936 3.156790 4.272222 2.119716 22 H 3.211875 3.819002 4.586503 5.195249 5.216950 23 H 2.154078 3.476809 2.795308 3.051907 4.325149 6 7 8 9 10 6 O 0.000000 7 O 2.320513 0.000000 8 C 3.172919 3.577271 0.000000 9 C 4.585504 4.631707 1.518263 0.000000 10 C 5.184684 4.597992 2.409212 1.335754 0.000000 11 C 4.622874 3.480293 2.596253 2.399526 1.523659 12 C 4.437287 3.571340 2.530112 2.838398 2.470284 13 C 3.502111 3.528018 1.568944 2.529172 2.931488 14 H 3.093318 4.165389 1.091595 2.171700 3.335250 15 H 5.246911 5.584929 2.273272 1.085698 2.142470 16 H 4.515371 3.300541 3.357504 3.880097 3.447569 17 H 4.285434 4.578544 2.208341 2.896125 3.440734 18 H 2.912541 3.076285 2.242852 3.497340 3.896720 19 H 5.446987 4.660688 3.184120 3.111332 2.632154 20 H 4.411656 3.199621 3.297452 3.173976 2.600705 21 H 2.797345 3.118540 2.219128 2.793752 3.315839 22 H 6.219405 5.527684 3.442131 2.141502 1.084415 23 H 5.491690 3.981914 3.688841 3.351880 2.209102 11 12 13 14 15 11 C 0.000000 12 C 1.564003 0.000000 13 C 2.564037 1.558711 0.000000 14 H 3.686381 3.500308 2.221765 0.000000 15 H 3.437449 3.856105 3.390204 2.475944 0.000000 16 H 2.216936 1.095979 2.204654 4.272675 4.920288 17 H 3.374567 2.211318 1.095630 2.523077 3.517009 18 H 3.252666 2.173842 1.092545 2.649987 4.343900 19 H 2.146044 1.095111 2.190790 4.078810 3.980800 20 H 2.120057 3.502513 3.994876 4.174789 3.983023 21 H 3.343458 4.031203 3.510577 2.489641 3.313346 22 H 2.288945 3.338160 3.962462 4.286033 2.553445 23 H 1.092596 2.196796 3.514179 4.778771 4.316703 16 17 18 19 20 16 H 0.000000 17 H 2.864033 0.000000 18 H 2.311945 1.724335 0.000000 19 H 1.763094 2.349598 2.940049 0.000000 20 H 3.916601 4.964636 4.439620 4.253805 0.000000 21 H 4.601296 4.368023 3.776917 4.895956 2.443977 22 H 4.261310 4.357784 4.951579 3.257417 3.081328 23 H 2.507781 4.263607 4.118730 2.515110 2.413084 21 22 23 21 H 0.000000 22 H 4.126950 0.000000 23 H 4.221792 2.545131 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165368 -0.839758 -0.748022 2 6 0 -0.113654 0.712292 -0.879968 3 6 0 -1.516108 -1.138422 -0.128508 4 8 0 -2.089624 -2.209163 0.006682 5 6 0 -1.377943 1.210314 -0.202350 6 8 0 -1.756343 2.360920 -0.035547 7 8 0 -2.146822 0.092710 0.260313 8 6 0 1.212450 1.248219 -0.160354 9 6 0 2.349113 0.462657 -0.789651 10 6 0 2.253524 -0.864161 -0.668599 11 6 0 1.026815 -1.327519 0.107302 12 6 0 1.114821 -0.647154 1.512814 13 6 0 1.103373 0.904643 1.366617 14 1 0 1.322540 2.320709 -0.331312 15 1 0 3.128193 0.968443 -1.351749 16 1 0 0.312874 -0.986612 2.178262 17 1 0 1.921789 1.369480 1.927445 18 1 0 0.201116 1.297859 1.840926 19 1 0 2.061637 -0.975800 1.954177 20 1 0 -0.080708 -1.365244 -1.700075 21 1 0 -0.135564 1.068736 -1.913971 22 1 0 2.939907 -1.568041 -1.126190 23 1 0 0.948390 -2.411940 0.215222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291969 0.8930707 0.6616658 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3710511792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.557752095 A.U. after 14 cycles Convg = 0.7516D-08 -V/T = 2.0057 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 -0.007303737 0.010248824 -0.000318827 2 6 0.004551331 0.002183256 0.008514890 3 6 -0.010254263 -0.000919954 -0.004339812 4 8 0.006243232 0.007079372 0.002046330 5 6 -0.003742271 0.003800881 0.000871689 6 8 0.000981815 -0.008690406 0.001815495 7 8 0.005968310 -0.001223180 -0.002882685 8 6 -0.009322826 0.000966412 -0.001762161 9 6 0.001101870 0.007536271 -0.003047350 10 6 -0.000773245 -0.009333995 0.001923561 11 6 0.012171240 -0.002922987 0.005640574 12 6 0.000110294 -0.001181385 0.000287850 13 6 0.003274195 -0.005515111 -0.000079151 14 1 -0.002870973 0.001068671 0.001105668 15 1 0.000689769 0.000388391 0.001692926 16 1 -0.001083813 -0.000751540 -0.001146755 17 1 0.003409103 -0.002967447 -0.003011274 18 1 -0.003927469 0.003620198 -0.007635121 19 1 -0.001503738 -0.000562538 0.001747305 20 1 -0.004822434 0.001020918 -0.003432154 21 1 0.002179694 -0.002241925 -0.000380654 22 1 0.001372566 -0.000694247 0.002222169 23 1 0.003551350 -0.000908479 0.000167488 ------------------------------------------------------------------- Cartesian Forces: Max 0.012171240 RMS 0.004366678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013281559 RMS 0.002676722 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 DE= -6.64D-03 DEPred=-9.88D-03 R= 6.72D-01 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 7.1352D-01 1.4534D+00 Trust test= 6.72D-01 RLast= 4.84D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00705 0.00905 0.01196 0.01322 Eigenvalues --- 0.01807 0.02075 0.02169 0.02484 0.02994 Eigenvalues --- 0.03198 0.03422 0.04211 0.04306 0.04535 Eigenvalues --- 0.04996 0.05069 0.05273 0.05610 0.05852 Eigenvalues --- 0.05946 0.06538 0.07560 0.07602 0.07874 Eigenvalues --- 0.08059 0.08489 0.09261 0.10000 0.10829 Eigenvalues --- 0.12332 0.15664 0.15898 0.16089 0.17541 Eigenvalues --- 0.19362 0.20478 0.23935 0.24890 0.25317 Eigenvalues --- 0.25829 0.27617 0.28236 0.29929 0.31676 Eigenvalues --- 0.33789 0.33856 0.34218 0.34719 0.35003 Eigenvalues --- 0.35037 0.35085 0.35099 0.35201 0.35298 Eigenvalues --- 0.35672 0.37248 0.40502 0.45264 0.47048 Eigenvalues --- 0.50731 1.01651 1.09535 RFO step: Lambda=-5.50475746D-03 EMin= 4.59227633D-03 Quartic linear search produced a step of -0.19188. Iteration 1 RMS(Cart)= 0.04422631 RMS(Int)= 0.00122131 Iteration 2 RMS(Cart)= 0.00139754 RMS(Int)= 0.00033408 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00033408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94515 -0.00423 -0.00687 -0.00463 -0.01137 2.93378 R2 2.86435 -0.00045 -0.00258 0.00267 0.00011 2.86446 R3 2.92193 0.01328 0.05922 -0.00429 0.05448 2.97641 R4 2.06119 0.00157 0.00051 0.00248 0.00300 2.06419 R5 2.86941 -0.00025 -0.00505 0.00153 -0.00356 2.86585 R6 3.02570 -0.00831 0.00295 0.01733 0.02087 3.04656 R7 2.06724 0.00013 0.00039 -0.00001 0.00038 2.06761 R8 2.30955 -0.00852 0.00047 -0.00520 -0.00474 2.30482 R9 2.71534 -0.00620 0.00295 -0.01096 -0.00795 2.70739 R10 2.31050 -0.00873 -0.00049 -0.00551 -0.00600 2.30449 R11 2.70849 -0.00553 0.00188 -0.00877 -0.00687 2.70162 R12 2.86910 0.00221 0.00089 -0.00088 0.00000 2.86911 R13 2.96487 -0.00891 -0.00942 -0.00925 -0.01848 2.94639 R14 2.06282 0.00016 -0.00049 0.00149 0.00100 2.06382 R15 2.52421 0.00918 0.00599 0.00845 0.01413 2.53834 R16 2.05167 -0.00030 0.00012 -0.00119 -0.00107 2.05060 R17 2.87930 -0.00109 -0.00214 -0.00110 -0.00349 2.87581 R18 2.04925 0.00077 0.00012 0.00124 0.00135 2.05060 R19 2.95554 -0.00272 -0.00384 -0.00372 -0.00771 2.94783 R20 2.06471 0.00045 0.00023 -0.00028 -0.00004 2.06466 R21 2.94554 0.00024 0.00197 0.00373 0.00584 2.95137 R22 2.07110 0.00024 0.00000 0.00045 0.00045 2.07155 R23 2.06946 -0.00025 0.00016 -0.00103 -0.00087 2.06859 R24 2.07044 -0.00023 0.00077 -0.00167 -0.00089 2.06955 R25 2.06461 0.00248 0.00519 0.00596 0.01115 2.07576 A1 1.83423 0.00022 0.00079 0.00187 0.00302 1.83725 A2 1.91282 -0.00049 -0.00642 0.00501 -0.00212 1.91070 A3 1.98592 -0.00110 0.00223 -0.00928 -0.00690 1.97902 A4 1.98105 0.00020 -0.00204 -0.00173 -0.00356 1.97749 A5 1.90815 -0.00077 0.00427 -0.01710 -0.01298 1.89517 A6 1.84524 0.00186 0.00098 0.02028 0.02152 1.86677 A7 1.83508 -0.00148 0.00099 -0.00073 -0.00006 1.83502 A8 1.89944 0.00263 0.00554 0.00049 0.00597 1.90541 A9 1.98651 -0.00131 0.00196 -0.01808 -0.01589 1.97062 A10 1.95979 -0.00070 -0.00724 -0.00431 -0.01136 1.94843 A11 1.87367 0.00161 0.00451 0.01238 0.01702 1.89069 A12 1.90958 -0.00084 -0.00590 0.00948 0.00361 1.91319 A13 2.26012 0.00021 0.00128 0.00043 0.00115 2.26128 A14 1.91021 -0.00041 -0.00027 -0.00271 -0.00336 1.90684 A15 2.11149 0.00031 -0.00082 0.00487 0.00349 2.11498 A16 2.24879 0.00185 -0.00079 0.00225 0.00144 2.25022 A17 1.91237 0.00047 0.00139 -0.00215 -0.00073 1.91164 A18 2.12203 -0.00232 -0.00064 -0.00009 -0.00076 2.12127 A19 1.92333 0.00111 -0.00425 0.00720 0.00318 1.92651 A20 1.83443 0.00448 0.00591 0.00755 0.01377 1.84820 A21 1.88235 -0.00319 -0.00405 -0.00763 -0.01240 1.86995 A22 1.91984 -0.00074 -0.00900 0.01133 0.00215 1.92200 A23 1.91999 -0.00182 -0.00240 -0.00839 -0.01056 1.90943 A24 1.94758 0.00034 0.00439 0.01298 0.01688 1.96447 A25 1.95475 0.00099 0.00472 -0.01495 -0.00972 1.94502 A26 2.00734 0.00000 0.00459 -0.00647 -0.00209 2.00525 A27 2.10688 -0.00017 -0.00349 0.00558 0.00167 2.10856 A28 2.16641 0.00021 -0.00176 0.00489 0.00271 2.16912 A29 1.98869 -0.00248 -0.00209 0.00812 0.00568 1.99438 A30 2.16664 0.00181 -0.00010 0.00382 0.00354 2.17018 A31 2.12596 0.00069 0.00143 -0.00874 -0.00750 2.11846 A32 1.81639 0.00221 -0.00360 0.02991 0.02669 1.84308 A33 1.98589 -0.00642 -0.00523 -0.04869 -0.05450 1.93139 A34 1.88850 0.00357 0.00638 0.00458 0.01105 1.89955 A35 1.85463 0.00223 0.00037 0.02110 0.02204 1.87667 A36 1.99316 -0.00207 0.00113 -0.01305 -0.01241 1.98075 A37 1.92520 0.00020 0.00036 0.00511 0.00552 1.93073 A38 1.92664 -0.00278 -0.00103 -0.00675 -0.00906 1.91758 A39 1.94952 -0.00008 0.00353 -0.01415 -0.00981 1.93971 A40 1.85489 0.00121 -0.00316 0.01368 0.01048 1.86537 A41 1.93899 0.00160 0.00083 0.00082 0.00142 1.94041 A42 1.92082 0.00090 0.00088 0.00639 0.00814 1.92897 A43 1.87022 -0.00078 -0.00125 0.00114 -0.00029 1.86993 A44 1.88472 0.00530 0.00590 0.01641 0.02176 1.90647 A45 1.93194 -0.00127 -0.00150 -0.01939 -0.02042 1.91152 A46 1.98353 -0.00812 0.00094 -0.04077 -0.04026 1.94328 A47 1.94861 -0.00255 -0.00593 -0.00681 -0.01244 1.93616 A48 1.90039 0.00279 0.00232 0.02342 0.02646 1.92685 A49 1.81518 0.00354 -0.00242 0.02690 0.02387 1.83905 D1 0.09500 -0.00011 0.00675 -0.02843 -0.02177 0.07323 D2 2.19796 -0.00040 0.00162 -0.03364 -0.03209 2.16587 D3 -1.95067 -0.00044 -0.00051 -0.03340 -0.03392 -1.98459 D4 -2.03973 -0.00021 0.01209 -0.03019 -0.01815 -2.05789 D5 0.06323 -0.00050 0.00696 -0.03541 -0.02848 0.03475 D6 2.19778 -0.00053 0.00482 -0.03517 -0.03030 2.16748 D7 2.18190 -0.00153 0.01388 -0.05339 -0.03951 2.14240 D8 -1.99832 -0.00182 0.00875 -0.05861 -0.04983 -2.04815 D9 0.13623 -0.00185 0.00661 -0.05837 -0.05166 0.08458 D10 2.95263 0.00188 0.00848 0.08025 0.08892 3.04155 D11 -0.13225 -0.00047 -0.00836 0.02618 0.01797 -0.11428 D12 -1.24063 0.00154 0.00007 0.08665 0.08630 -1.15433 D13 1.95766 -0.00081 -0.01677 0.03258 0.01535 1.97302 D14 0.81465 0.00348 0.00290 0.09949 0.10232 0.91697 D15 -2.27024 0.00113 -0.01394 0.04542 0.03137 -2.23887 D16 -1.05058 0.00087 -0.00388 0.04267 0.03906 -1.01152 D17 0.96023 0.00176 -0.00792 0.06241 0.05400 1.01423 D18 3.10639 0.00030 -0.00640 0.03936 0.03294 3.13934 D19 -3.09517 0.00080 0.00050 0.03804 0.03890 -3.05627 D20 -1.08436 0.00169 -0.00354 0.05777 0.05384 -1.03051 D21 1.06180 0.00023 -0.00201 0.03472 0.03278 1.09459 D22 1.09658 0.00040 -0.00423 0.04667 0.04271 1.13929 D23 3.10740 0.00129 -0.00827 0.06641 0.05765 -3.11814 D24 -1.02963 -0.00018 -0.00674 0.04336 0.03659 -0.99304 D25 3.11382 0.00053 -0.00728 0.01431 0.00701 3.12083 D26 -0.02809 0.00048 -0.00291 0.02181 0.01890 -0.00920 D27 1.05114 -0.00137 -0.01069 0.01644 0.00584 1.05698 D28 -2.09078 -0.00141 -0.00632 0.02394 0.01773 -2.07305 D29 -1.04833 -0.00096 -0.00203 -0.00083 -0.00288 -1.05121 D30 2.09294 -0.00100 0.00234 0.00667 0.00900 2.10194 D31 0.93931 -0.00142 -0.00878 0.01760 0.00919 0.94851 D32 -1.10861 -0.00008 -0.00700 0.02706 0.02037 -1.08824 D33 3.03809 0.00118 -0.00507 0.04332 0.03873 3.07682 D34 2.96354 -0.00200 -0.00847 0.01452 0.00622 2.96976 D35 0.91561 -0.00066 -0.00669 0.02398 0.01740 0.93301 D36 -1.22087 0.00060 -0.00475 0.04024 0.03575 -1.18511 D37 -1.24111 -0.00099 -0.01093 0.03360 0.02270 -1.21841 D38 2.99415 0.00035 -0.00915 0.04306 0.03388 3.02803 D39 0.85767 0.00161 -0.00722 0.05932 0.05223 0.90990 D40 0.12014 0.00079 0.00645 -0.01302 -0.00663 0.11351 D41 -2.97042 -0.00132 -0.00866 -0.06154 -0.07050 -3.04092 D42 -0.05573 -0.00089 -0.00213 -0.00641 -0.00847 -0.06419 D43 3.08557 -0.00093 0.00188 0.00045 0.00238 3.08795 D44 -1.01557 0.00097 -0.00171 0.00134 -0.00011 -1.01567 D45 2.05241 0.00157 -0.00942 0.05919 0.05011 2.10252 D46 1.00658 -0.00121 -0.00446 -0.00751 -0.01232 0.99426 D47 -2.20863 -0.00061 -0.01218 0.05034 0.03790 -2.17073 D48 -3.09589 -0.00102 0.00313 -0.02370 -0.02065 -3.11654 D49 -0.02792 -0.00042 -0.00459 0.03415 0.02957 0.00165 D50 1.13807 0.00204 0.01147 -0.04491 -0.03361 1.10446 D51 -3.00720 0.00156 0.00699 -0.05474 -0.04779 -3.05499 D52 -0.97215 -0.00002 0.00352 -0.06000 -0.05594 -1.02809 D53 -0.85366 -0.00059 0.00791 -0.04537 -0.03783 -0.89149 D54 1.28426 -0.00107 0.00343 -0.05520 -0.05201 1.23225 D55 -2.96388 -0.00266 -0.00004 -0.06046 -0.06016 -3.02404 D56 -3.03025 -0.00039 0.00049 -0.04518 -0.04492 -3.07517 D57 -0.89234 -0.00087 -0.00399 -0.05500 -0.05911 -0.95144 D58 1.14271 -0.00246 -0.00746 -0.06027 -0.06726 1.07545 D59 -0.02018 -0.00090 -0.00208 0.01303 0.01102 -0.00916 D60 3.05625 -0.00049 -0.01141 0.06783 0.05675 3.11299 D61 -3.08531 -0.00151 0.00604 -0.04706 -0.04112 -3.12643 D62 -0.00888 -0.00110 -0.00330 0.00774 0.00461 -0.00427 D63 1.09385 -0.00481 -0.00458 -0.02790 -0.03240 1.06145 D64 -1.00771 0.00040 0.00286 0.00332 0.00643 -1.00128 D65 -3.13408 -0.00014 0.00144 -0.00998 -0.00839 3.14072 D66 -1.98428 -0.00526 0.00462 -0.08177 -0.07706 -2.06134 D67 2.19734 -0.00005 0.01206 -0.05055 -0.03823 2.15911 D68 0.07098 -0.00059 0.01064 -0.06385 -0.05305 0.01793 D69 -0.93101 -0.00059 0.00867 -0.08215 -0.07246 -1.00348 D70 1.23558 -0.00061 0.01155 -0.09622 -0.08404 1.15154 D71 -3.01349 -0.00086 0.00999 -0.09420 -0.08343 -3.09692 D72 1.05712 0.00014 0.00198 -0.05817 -0.05582 1.00130 D73 -3.05947 0.00012 0.00487 -0.07224 -0.06740 -3.12687 D74 -1.02536 -0.00014 0.00331 -0.07022 -0.06679 -1.09214 D75 -3.05696 -0.00084 0.00383 -0.05744 -0.05318 -3.11014 D76 -0.89037 -0.00086 0.00671 -0.07150 -0.06476 -0.95513 D77 1.14375 -0.00111 0.00516 -0.06949 -0.06414 1.07960 D78 -0.13836 0.00180 -0.00442 0.06812 0.06441 -0.07394 D79 -2.26602 0.00144 -0.00264 0.08559 0.08331 -2.18271 D80 2.02294 -0.00308 0.00219 0.04301 0.04552 2.06846 D81 -2.31100 0.00277 -0.00883 0.09066 0.08245 -2.22854 D82 1.84452 0.00241 -0.00705 0.10813 0.10135 1.94587 D83 -0.14970 -0.00211 -0.00222 0.06555 0.06356 -0.08614 D84 1.90369 0.00216 -0.00835 0.08466 0.07668 1.98038 D85 -0.22397 0.00180 -0.00658 0.10213 0.09558 -0.12839 D86 -2.21820 -0.00272 -0.00175 0.05955 0.05779 -2.16041 Item Value Threshold Converged? Maximum Force 0.013282 0.000450 NO RMS Force 0.002677 0.000300 NO Maximum Displacement 0.247240 0.001800 NO RMS Displacement 0.044542 0.001200 NO Predicted change in Energy=-3.516204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225242 -0.924314 -0.651363 2 6 0 -0.075669 0.563532 -1.068701 3 6 0 -1.593043 -1.022097 -0.005430 4 8 0 -2.195075 -2.004775 0.393901 5 6 0 -1.321329 1.249749 -0.542069 6 8 0 -1.636010 2.425842 -0.612277 7 8 0 -2.153588 0.290871 0.115015 8 6 0 1.262478 1.168133 -0.403180 9 6 0 2.390014 0.241187 -0.820984 10 6 0 2.231243 -1.042026 -0.457078 11 6 0 0.951459 -1.318471 0.318579 12 6 0 0.957782 -0.398652 1.578444 13 6 0 1.079221 1.096443 1.143516 14 1 0 1.418280 2.195419 -0.739553 15 1 0 3.234979 0.615076 -1.389974 16 1 0 0.063526 -0.561441 2.191225 17 1 0 1.930165 1.579233 1.635633 18 1 0 0.195629 1.662598 1.468045 19 1 0 1.821258 -0.693762 2.183075 20 1 0 -0.188326 -1.617142 -1.495043 21 1 0 -0.040292 0.700038 -2.153710 22 1 0 2.929149 -1.837378 -0.697598 23 1 0 0.834843 -2.365733 0.607298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552491 0.000000 3 C 1.515807 2.438685 0.000000 4 O 2.477946 3.636934 1.219657 0.000000 5 C 2.437192 1.516544 2.350127 3.497342 0.000000 6 O 3.635291 2.472081 3.501198 4.577697 1.219486 7 O 2.404689 2.406922 1.432691 2.312896 1.429637 8 C 2.579388 1.612172 3.620678 4.759974 2.588824 9 C 2.868227 2.498973 4.257435 5.248174 3.856042 10 C 2.466965 2.876411 3.850914 4.609050 4.228502 11 C 1.575046 2.553718 2.582113 3.221391 3.535822 12 C 2.578353 3.000199 3.066602 3.731391 3.522520 13 C 3.001112 2.551798 3.598511 4.571706 2.937234 14 H 3.527277 2.236801 4.467596 5.655324 2.904953 15 H 3.858549 3.326600 5.282716 6.287394 4.677788 16 H 2.880168 3.451385 2.789573 3.227207 3.559372 17 H 4.017944 3.516879 4.676857 5.603982 3.927233 18 H 3.370628 2.777882 3.546556 4.507646 2.551894 19 H 3.503620 3.969026 4.068760 4.588118 4.591242 20 H 1.092323 2.224814 2.132195 2.783058 3.226596 21 H 2.220309 1.094134 3.160995 4.295279 2.130874 22 H 3.284205 3.864068 4.646934 5.241857 5.255579 23 H 2.187623 3.495511 2.841729 3.058796 4.363695 6 7 8 9 10 6 O 0.000000 7 O 2.314074 0.000000 8 C 3.166509 3.564774 0.000000 9 C 4.585318 4.639276 1.518265 0.000000 10 C 5.196714 4.618511 2.413755 1.343232 0.000000 11 C 4.645574 3.503246 2.607848 2.408439 1.521813 12 C 4.416421 3.506806 2.544502 2.866695 2.485756 13 C 3.496082 3.486806 1.559164 2.511753 2.908970 14 H 3.065612 4.137128 1.092126 2.184015 3.349889 15 H 5.254543 5.604173 2.273851 1.085131 2.150295 16 H 4.435301 3.154786 3.340636 3.889751 3.455932 17 H 4.299703 4.544138 2.184391 2.834924 3.367652 18 H 2.874922 3.038280 2.210010 3.474966 3.894202 19 H 5.431263 4.587567 3.235367 3.197184 2.694398 20 H 4.384151 3.177271 3.324869 3.248935 2.694892 21 H 2.810824 3.127387 2.231743 2.809464 3.327644 22 H 6.246839 5.569919 3.449286 2.150889 1.085130 23 H 5.527356 4.028723 3.700290 3.354784 2.198870 11 12 13 14 15 11 C 0.000000 12 C 1.559924 0.000000 13 C 2.555123 1.561800 0.000000 14 H 3.699323 3.509185 2.206504 0.000000 15 H 3.445609 3.876181 3.361187 2.494179 0.000000 16 H 2.206427 1.096218 2.208599 4.245597 4.926184 17 H 3.330042 2.204728 1.095157 2.506635 3.433138 18 H 3.283187 2.200413 1.098446 2.579198 4.301537 19 H 2.150152 1.094650 2.199122 4.129348 4.059352 20 H 2.162762 3.499229 3.991518 4.205659 4.088136 21 H 3.342179 4.016496 3.504589 2.522586 3.364211 22 H 2.283230 3.337152 3.926734 4.306732 2.566602 23 H 1.092573 2.197190 3.511967 4.791505 4.316824 16 17 18 19 20 16 H 0.000000 17 H 2.894046 0.000000 18 H 2.342389 1.744606 0.000000 19 H 1.762724 2.340525 2.950656 0.000000 20 H 3.842721 4.950348 4.436666 4.291807 0.000000 21 H 4.525546 4.360596 3.754902 4.920950 2.413519 22 H 4.264400 4.256191 4.940847 3.291437 3.225380 23 H 2.521750 4.221368 4.168564 2.500314 2.455016 21 22 23 21 H 0.000000 22 H 4.168491 0.000000 23 H 4.217580 2.523495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159733 -0.815413 -0.793635 2 6 0 -0.116165 0.734160 -0.878217 3 6 0 -1.502153 -1.143553 -0.170816 4 8 0 -2.029943 -2.227993 0.010820 5 6 0 -1.389929 1.203683 -0.202215 6 8 0 -1.780994 2.342877 -0.011292 7 8 0 -2.142589 0.070915 0.238466 8 6 0 1.196428 1.269604 -0.110428 9 6 0 2.370457 0.534033 -0.731492 10 6 0 2.303277 -0.805300 -0.654372 11 6 0 1.063311 -1.329570 0.055232 12 6 0 1.041630 -0.706436 1.485126 13 6 0 1.056235 0.852099 1.385241 14 1 0 1.277730 2.353530 -0.216416 15 1 0 3.175465 1.078871 -1.213800 16 1 0 0.174990 -1.058530 2.056667 17 1 0 1.886319 1.273406 1.962155 18 1 0 0.146411 1.273096 1.834204 19 1 0 1.936856 -1.066231 2.002211 20 1 0 -0.099234 -1.304759 -1.768340 21 1 0 -0.116304 1.104673 -1.907707 22 1 0 3.044613 -1.480325 -1.069427 23 1 0 1.021213 -2.419959 0.109966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341758 0.8981147 0.6628293 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0563801780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.561641774 A.U. after 14 cycles Convg = 0.6502D-08 -V/T = 2.0058 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 0.001558263 0.002874747 0.000932307 2 6 0.008649854 0.003065200 0.007072607 3 6 -0.002892619 0.001375621 0.002876029 4 8 0.002587729 0.003639189 -0.000536436 5 6 -0.002054527 0.000848582 -0.000128494 6 8 -0.000313571 -0.003381105 0.001233589 7 8 0.002652943 -0.001267158 -0.003464783 8 6 -0.010958334 -0.004954184 -0.005856910 9 6 -0.000926851 0.001132463 0.000032980 10 6 -0.001645024 -0.001049109 0.000763241 11 6 0.000378063 -0.000275325 -0.001209494 12 6 0.001235383 0.000446285 -0.000831118 13 6 0.001177096 -0.001438651 0.003662886 14 1 -0.002296483 -0.000102545 -0.000194966 15 1 0.000465795 -0.000061253 0.000536364 16 1 -0.000437729 -0.000619114 -0.000913012 17 1 0.001372892 -0.001351130 -0.001175052 18 1 0.000613883 -0.000064152 -0.003632713 19 1 -0.000951195 0.000618956 0.001702355 20 1 -0.001673259 0.000845584 -0.001862866 21 1 0.001727321 -0.000050758 0.000334812 22 1 0.000445793 0.000072114 0.000900141 23 1 0.001284576 -0.000304258 -0.000241466 ------------------------------------------------------------------- Cartesian Forces: Max 0.010958334 RMS 0.002617229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011982794 RMS 0.001402062 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.89D-03 DEPred=-3.52D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.2000D+00 1.4301D+00 Trust test= 1.11D+00 RLast= 4.77D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00703 0.00802 0.01170 0.01313 Eigenvalues --- 0.01765 0.02073 0.02180 0.02472 0.03044 Eigenvalues --- 0.03235 0.03433 0.04271 0.04418 0.04499 Eigenvalues --- 0.05025 0.05067 0.05251 0.05582 0.05749 Eigenvalues --- 0.05855 0.06644 0.07577 0.07759 0.07957 Eigenvalues --- 0.08004 0.08745 0.09349 0.09997 0.10787 Eigenvalues --- 0.12672 0.15724 0.15848 0.16031 0.16379 Eigenvalues --- 0.19341 0.21561 0.24638 0.24937 0.25386 Eigenvalues --- 0.26009 0.27649 0.28298 0.29645 0.31145 Eigenvalues --- 0.33779 0.33857 0.34217 0.34690 0.35004 Eigenvalues --- 0.35028 0.35090 0.35108 0.35193 0.35282 Eigenvalues --- 0.35650 0.37315 0.41500 0.45184 0.45965 Eigenvalues --- 0.47996 1.01306 1.06914 RFO step: Lambda=-1.94402531D-03 EMin= 4.71067418D-03 Quartic linear search produced a step of 0.38404. Iteration 1 RMS(Cart)= 0.03254344 RMS(Int)= 0.00069446 Iteration 2 RMS(Cart)= 0.00075099 RMS(Int)= 0.00026920 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00026920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93378 -0.00222 -0.00437 0.00006 -0.00452 2.92927 R2 2.86446 -0.00049 0.00004 0.00160 0.00146 2.86592 R3 2.97641 -0.00052 0.02092 -0.01304 0.00763 2.98403 R4 2.06419 0.00085 0.00115 0.00252 0.00367 2.06787 R5 2.86585 0.00047 -0.00137 0.00265 0.00135 2.86720 R6 3.04656 -0.01198 0.00801 -0.05022 -0.04196 3.00461 R7 2.06761 -0.00028 0.00014 -0.00024 -0.00009 2.06752 R8 2.30482 -0.00438 -0.00182 -0.00065 -0.00247 2.30235 R9 2.70739 -0.00417 -0.00305 -0.00557 -0.00852 2.69887 R10 2.30449 -0.00326 -0.00231 -0.00048 -0.00279 2.30171 R11 2.70162 -0.00352 -0.00264 -0.00546 -0.00785 2.69377 R12 2.86911 -0.00054 0.00000 0.00124 0.00131 2.87042 R13 2.94639 -0.00157 -0.00710 0.00707 0.00002 2.94641 R14 2.06382 -0.00036 0.00038 -0.00056 -0.00017 2.06365 R15 2.53834 0.00028 0.00543 -0.00281 0.00259 2.54093 R16 2.05060 0.00006 -0.00041 0.00013 -0.00028 2.05031 R17 2.87581 -0.00241 -0.00134 -0.00497 -0.00640 2.86941 R18 2.05060 0.00003 0.00052 -0.00050 0.00002 2.05062 R19 2.94783 -0.00074 -0.00296 0.00133 -0.00167 2.94616 R20 2.06466 0.00009 -0.00002 0.00011 0.00010 2.06476 R21 2.95137 -0.00174 0.00224 -0.00254 -0.00028 2.95110 R22 2.07155 -0.00006 0.00017 -0.00012 0.00006 2.07161 R23 2.06859 0.00002 -0.00033 0.00013 -0.00021 2.06838 R24 2.06955 -0.00006 -0.00034 -0.00058 -0.00093 2.06862 R25 2.07576 -0.00160 0.00428 -0.00548 -0.00119 2.07457 A1 1.83725 -0.00020 0.00116 -0.00162 -0.00079 1.83646 A2 1.91070 0.00019 -0.00081 0.00305 0.00172 1.91242 A3 1.97902 -0.00056 -0.00265 -0.00955 -0.01206 1.96695 A4 1.97749 -0.00031 -0.00137 -0.00767 -0.00850 1.96900 A5 1.89517 0.00024 -0.00499 0.00004 -0.00501 1.89016 A6 1.86677 0.00059 0.00827 0.01476 0.02317 1.88994 A7 1.83502 -0.00086 -0.00002 0.00036 -0.00008 1.83495 A8 1.90541 0.00106 0.00229 0.00063 0.00271 1.90812 A9 1.97062 -0.00007 -0.00610 -0.00153 -0.00745 1.96318 A10 1.94843 0.00044 -0.00436 0.01409 0.01007 1.95850 A11 1.89069 0.00044 0.00654 -0.00268 0.00393 1.89462 A12 1.91319 -0.00098 0.00138 -0.00992 -0.00856 1.90463 A13 2.26128 -0.00017 0.00044 -0.00292 -0.00250 2.25878 A14 1.90684 0.00032 -0.00129 0.00616 0.00377 1.91061 A15 2.11498 -0.00014 0.00134 -0.00258 -0.00126 2.11373 A16 2.25022 0.00171 0.00055 0.00275 0.00347 2.25369 A17 1.91164 0.00013 -0.00028 0.00178 0.00114 1.91278 A18 2.12127 -0.00185 -0.00029 -0.00451 -0.00464 2.11663 A19 1.92651 0.00070 0.00122 0.00142 0.00218 1.92869 A20 1.84820 0.00150 0.00529 0.00551 0.01101 1.85921 A21 1.86995 0.00016 -0.00476 0.01822 0.01308 1.88302 A22 1.92200 -0.00130 0.00083 -0.01319 -0.01237 1.90962 A23 1.90943 -0.00113 -0.00405 -0.01471 -0.01874 1.89069 A24 1.96447 0.00048 0.00648 0.00628 0.01253 1.97699 A25 1.94502 0.00031 -0.00373 -0.00119 -0.00464 1.94039 A26 2.00525 -0.00003 -0.00080 -0.00194 -0.00297 2.00228 A27 2.10856 0.00024 0.00064 0.00260 0.00283 2.11139 A28 2.16912 -0.00021 0.00104 -0.00030 0.00033 2.16945 A29 1.99438 -0.00072 0.00218 -0.00079 0.00106 1.99544 A30 2.17018 0.00045 0.00136 0.00233 0.00341 2.17359 A31 2.11846 0.00027 -0.00288 -0.00126 -0.00440 2.11406 A32 1.84308 -0.00039 0.01025 0.00490 0.01525 1.85833 A33 1.93139 -0.00161 -0.02093 -0.00850 -0.02980 1.90159 A34 1.89955 0.00173 0.00424 0.00926 0.01367 1.91322 A35 1.87667 0.00105 0.00847 0.00039 0.00920 1.88587 A36 1.98075 -0.00065 -0.00477 -0.00749 -0.01256 1.96819 A37 1.93073 -0.00023 0.00212 0.00111 0.00339 1.93412 A38 1.91758 -0.00151 -0.00348 -0.00259 -0.00717 1.91041 A39 1.93971 -0.00006 -0.00377 -0.01121 -0.01457 1.92514 A40 1.86537 0.00122 0.00403 0.01862 0.02278 1.88815 A41 1.94041 0.00061 0.00055 -0.00450 -0.00423 1.93618 A42 1.92897 0.00032 0.00313 0.00418 0.00788 1.93685 A43 1.86993 -0.00052 -0.00011 -0.00353 -0.00367 1.86625 A44 1.90647 0.00141 0.00836 -0.00035 0.00729 1.91376 A45 1.91152 0.00020 -0.00784 -0.00147 -0.00896 1.90256 A46 1.94328 -0.00337 -0.01546 -0.01117 -0.02669 1.91659 A47 1.93616 -0.00063 -0.00478 0.00202 -0.00234 1.93382 A48 1.92685 0.00103 0.01016 0.00127 0.01170 1.93855 A49 1.83905 0.00128 0.00917 0.00988 0.01856 1.85761 D1 0.07323 -0.00082 -0.00836 -0.03627 -0.04459 0.02864 D2 2.16587 -0.00024 -0.01233 -0.01918 -0.03136 2.13451 D3 -1.98459 -0.00078 -0.01303 -0.03245 -0.04534 -2.02994 D4 -2.05789 -0.00044 -0.00697 -0.02783 -0.03493 -2.09282 D5 0.03475 0.00013 -0.01094 -0.01075 -0.02171 0.01305 D6 2.16748 -0.00041 -0.01164 -0.02402 -0.03569 2.13179 D7 2.14240 -0.00096 -0.01517 -0.04247 -0.05763 2.08476 D8 -2.04815 -0.00038 -0.01914 -0.02538 -0.04441 -2.09255 D9 0.08458 -0.00092 -0.01984 -0.03865 -0.05839 0.02619 D10 3.04155 0.00036 0.03415 0.00548 0.03977 3.08133 D11 -0.11428 0.00083 0.00690 0.06033 0.06736 -0.04692 D12 -1.15433 0.00029 0.03314 0.00388 0.03666 -1.11767 D13 1.97302 0.00077 0.00590 0.05873 0.06424 2.03726 D14 0.91697 0.00100 0.03930 0.01765 0.05701 0.97398 D15 -2.23887 0.00148 0.01205 0.07250 0.08459 -2.15427 D16 -1.01152 0.00010 0.01500 0.01234 0.02746 -0.98406 D17 1.01423 0.00033 0.02074 0.01132 0.03171 1.04594 D18 3.13934 0.00016 0.01265 0.01336 0.02581 -3.11804 D19 -3.05627 0.00041 0.01494 0.01708 0.03254 -3.02372 D20 -1.03051 0.00064 0.02068 0.01606 0.03679 -0.99373 D21 1.09459 0.00047 0.01259 0.01810 0.03089 1.12548 D22 1.13929 -0.00010 0.01640 0.01173 0.02840 1.16769 D23 -3.11814 0.00013 0.02214 0.01070 0.03264 -3.08550 D24 -0.99304 -0.00004 0.01405 0.01275 0.02674 -0.96629 D25 3.12083 0.00029 0.00269 0.00238 0.00504 3.12587 D26 -0.00920 0.00042 0.00726 0.00037 0.00768 -0.00152 D27 1.05698 -0.00069 0.00224 -0.00591 -0.00346 1.05352 D28 -2.07305 -0.00055 0.00681 -0.00792 -0.00082 -2.07387 D29 -1.05121 -0.00003 -0.00111 -0.00058 -0.00172 -1.05293 D30 2.10194 0.00010 0.00346 -0.00260 0.00092 2.10287 D31 0.94851 -0.00043 0.00353 0.00743 0.01118 0.95969 D32 -1.08824 0.00005 0.00782 0.01300 0.02105 -1.06719 D33 3.07682 0.00033 0.01487 0.01091 0.02594 3.10276 D34 2.96976 -0.00059 0.00239 0.01639 0.01866 2.98842 D35 0.93301 -0.00010 0.00668 0.02196 0.02852 0.96153 D36 -1.18511 0.00017 0.01373 0.01987 0.03342 -1.15170 D37 -1.21841 -0.00041 0.00872 0.01549 0.02430 -1.19411 D38 3.02803 0.00008 0.01301 0.02106 0.03416 3.06219 D39 0.90990 0.00036 0.02006 0.01897 0.03906 0.94896 D40 0.11351 -0.00057 -0.00255 -0.06268 -0.06539 0.04812 D41 -3.04092 -0.00014 -0.02707 -0.01327 -0.04052 -3.08143 D42 -0.06419 0.00005 -0.00325 0.03859 0.03543 -0.02877 D43 3.08795 0.00015 0.00092 0.03670 0.03777 3.12572 D44 -1.01567 -0.00017 -0.00004 -0.00730 -0.00720 -1.02287 D45 2.10252 -0.00023 0.01925 0.00906 0.02861 2.13113 D46 0.99426 0.00026 -0.00473 0.00973 0.00461 0.99887 D47 -2.17073 0.00020 0.01455 0.02609 0.04042 -2.13031 D48 -3.11654 0.00017 -0.00793 0.00170 -0.00653 -3.12307 D49 0.00165 0.00011 0.01136 0.01806 0.02928 0.03093 D50 1.10446 0.00043 -0.01291 -0.02138 -0.03463 1.06983 D51 -3.05499 0.00068 -0.01835 -0.02002 -0.03858 -3.09357 D52 -1.02809 0.00039 -0.02148 -0.01538 -0.03669 -1.06478 D53 -0.89149 -0.00085 -0.01453 -0.03010 -0.04488 -0.93637 D54 1.23225 -0.00060 -0.01997 -0.02874 -0.04883 1.18341 D55 -3.02404 -0.00089 -0.02310 -0.02410 -0.04694 -3.07098 D56 -3.07517 -0.00087 -0.01725 -0.02662 -0.04424 -3.11941 D57 -0.95144 -0.00062 -0.02270 -0.02527 -0.04819 -0.99963 D58 1.07545 -0.00091 -0.02583 -0.02063 -0.04629 1.02916 D59 -0.00916 -0.00053 0.00423 0.00536 0.00955 0.00039 D60 3.11299 -0.00062 0.02179 0.02145 0.04351 -3.12668 D61 -3.12643 -0.00048 -0.01579 -0.01168 -0.02765 3.12911 D62 -0.00427 -0.00057 0.00177 0.00441 0.00631 0.00204 D63 1.06145 -0.00209 -0.01244 -0.01692 -0.02927 1.03218 D64 -1.00128 -0.00054 0.00247 -0.00978 -0.00704 -1.00832 D65 3.14072 -0.00058 -0.00322 -0.00657 -0.00968 3.13104 D66 -2.06134 -0.00201 -0.02960 -0.03253 -0.06205 -2.12339 D67 2.15911 -0.00047 -0.01468 -0.02538 -0.03982 2.11930 D68 0.01793 -0.00050 -0.02037 -0.02217 -0.04245 -0.02452 D69 -1.00348 0.00087 -0.02783 -0.01511 -0.04219 -1.04566 D70 1.15154 0.00054 -0.03228 -0.03038 -0.06218 1.08935 D71 -3.09692 0.00060 -0.03204 -0.02971 -0.06125 3.12501 D72 1.00130 0.00016 -0.02144 -0.01351 -0.03466 0.96664 D73 -3.12687 -0.00016 -0.02588 -0.02877 -0.05466 3.10165 D74 -1.09214 -0.00011 -0.02565 -0.02810 -0.05373 -1.14588 D75 -3.11014 -0.00009 -0.02042 -0.02186 -0.04195 3.13110 D76 -0.95513 -0.00042 -0.02487 -0.03713 -0.06195 -1.01707 D77 1.07960 -0.00036 -0.02463 -0.03645 -0.06102 1.01858 D78 -0.07394 0.00124 0.02474 0.03156 0.05658 -0.01736 D79 -2.18271 0.00046 0.03200 0.03233 0.06447 -2.11824 D80 2.06846 -0.00137 0.01748 0.01818 0.03565 2.10411 D81 -2.22854 0.00195 0.03167 0.05077 0.08278 -2.14577 D82 1.94587 0.00117 0.03892 0.05154 0.09067 2.03654 D83 -0.08614 -0.00065 0.02441 0.03738 0.06185 -0.02429 D84 1.98038 0.00200 0.02945 0.05535 0.08499 2.06537 D85 -0.12839 0.00122 0.03671 0.05612 0.09288 -0.03551 D86 -2.16041 -0.00060 0.02219 0.04196 0.06407 -2.09634 Item Value Threshold Converged? Maximum Force 0.011983 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.170822 0.001800 NO RMS Displacement 0.032597 0.001200 NO Predicted change in Energy=-1.376977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227311 -0.918883 -0.647080 2 6 0 -0.073615 0.565750 -1.065478 3 6 0 -1.578059 -1.001859 0.037473 4 8 0 -2.160485 -1.974234 0.484296 5 6 0 -1.328042 1.252176 -0.558224 6 8 0 -1.648405 2.424592 -0.637979 7 8 0 -2.162447 0.299940 0.096769 8 6 0 1.245711 1.163424 -0.409607 9 6 0 2.387157 0.253172 -0.828866 10 6 0 2.244909 -1.032569 -0.461992 11 6 0 0.966475 -1.327224 0.302465 12 6 0 0.940198 -0.417942 1.568611 13 6 0 1.092444 1.075873 1.139545 14 1 0 1.376563 2.197530 -0.735248 15 1 0 3.242359 0.643368 -1.370677 16 1 0 0.010211 -0.571905 2.128234 17 1 0 1.970881 1.528094 1.610862 18 1 0 0.226943 1.669301 1.461956 19 1 0 1.761339 -0.722646 2.225043 20 1 0 -0.233591 -1.600376 -1.503204 21 1 0 -0.022831 0.691345 -2.151144 22 1 0 2.969051 -1.814433 -0.666531 23 1 0 0.871998 -2.380164 0.578546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550102 0.000000 3 C 1.516581 2.436648 0.000000 4 O 2.476073 3.634329 1.218353 0.000000 5 C 2.435775 1.517259 2.344789 3.491350 0.000000 6 O 3.632962 2.473462 3.493100 4.568522 1.218012 7 O 2.404910 2.405138 1.428183 2.306957 1.425482 8 C 2.561677 1.589969 3.586365 4.716580 2.579567 9 C 2.870924 2.491805 4.248363 5.231327 3.856677 10 C 2.481744 2.879995 3.855580 4.603226 4.242087 11 C 1.579083 2.556640 2.578902 3.198368 3.557934 12 C 2.554076 2.988962 3.004490 3.634833 3.529537 13 C 2.985437 2.545986 3.558528 4.507111 2.961799 14 H 3.506026 2.207889 4.423006 5.603714 2.870526 15 H 3.873349 3.330894 5.284514 6.283588 4.681805 16 H 2.806987 3.391325 2.660591 3.062838 3.512157 17 H 3.989742 3.502694 4.633702 5.532055 3.957772 18 H 3.369433 2.774182 3.524526 4.464413 2.583234 19 H 3.498904 3.981778 4.001875 4.469605 4.603343 20 H 1.094267 2.215694 2.130611 2.793357 3.198103 21 H 2.212884 1.094086 3.174227 4.315138 2.134362 22 H 3.319506 3.883587 4.672484 5.259475 5.280230 23 H 2.201359 3.503628 2.862737 3.060982 4.396170 6 7 8 9 10 6 O 0.000000 7 O 2.306130 0.000000 8 C 3.165218 3.552120 0.000000 9 C 4.586640 4.643047 1.518959 0.000000 10 C 5.209686 4.638165 2.413199 1.344605 0.000000 11 C 4.668850 3.532722 2.605446 2.407468 1.518424 12 C 4.432821 3.508287 2.550961 2.879580 2.490660 13 C 3.534245 3.504820 1.559175 2.495548 2.887668 14 H 3.035038 4.100938 1.092034 2.193306 3.355925 15 H 5.256347 5.610995 2.276119 1.084980 2.151599 16 H 4.402492 3.099581 3.313377 3.882662 3.451863 17 H 4.354334 4.570037 2.177418 2.784059 3.305875 18 H 2.914983 3.073771 2.190102 3.452508 3.882508 19 H 5.452372 4.579446 3.280932 3.266533 2.747736 20 H 4.353238 3.145092 3.320072 3.280044 2.747633 21 H 2.817145 3.127981 2.205677 2.783605 3.311761 22 H 6.268258 5.602274 3.450152 2.154053 1.085140 23 H 5.560399 4.077121 3.697719 3.348279 2.187148 11 12 13 14 15 11 C 0.000000 12 C 1.559041 0.000000 13 C 2.547832 1.561653 0.000000 14 H 3.697149 3.512674 2.203108 0.000000 15 H 3.444167 3.881460 3.333228 2.510056 0.000000 16 H 2.195081 1.096247 2.205427 4.211439 4.915897 17 H 3.297510 2.202532 1.094667 2.511094 3.359906 18 H 3.297042 2.208323 1.097814 2.535421 4.262520 19 H 2.166479 1.094541 2.204632 4.175980 4.121725 20 H 2.185225 3.494563 3.988082 4.196003 4.139345 21 H 3.327694 3.999315 3.495759 2.496329 3.357514 22 H 2.277419 3.326002 3.890686 4.317011 2.571246 23 H 1.092624 2.198907 3.508205 4.789146 4.308111 16 17 18 19 20 16 H 0.000000 17 H 2.919228 0.000000 18 H 2.348170 1.755970 0.000000 19 H 1.760268 2.342426 2.942462 0.000000 20 H 3.782134 4.934007 4.437911 4.318562 0.000000 21 H 4.462059 4.339092 3.751437 4.932915 2.390864 22 H 4.255505 4.165975 4.917928 3.318399 3.317040 23 H 2.532589 4.188997 4.194600 2.499849 2.482756 21 22 23 21 H 0.000000 22 H 4.175448 0.000000 23 H 4.205484 2.503577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139896 -0.791441 -0.817842 2 6 0 -0.123716 0.758118 -0.855533 3 6 0 -1.463807 -1.160332 -0.176597 4 8 0 -1.950643 -2.260638 0.014979 5 6 0 -1.421812 1.184004 -0.195501 6 8 0 -1.843777 2.306633 0.017109 7 8 0 -2.157009 0.029407 0.202479 8 6 0 1.152542 1.290282 -0.070696 9 6 0 2.359266 0.616659 -0.701002 10 6 0 2.336242 -0.727239 -0.663984 11 6 0 1.104303 -1.313693 0.002356 12 6 0 1.026160 -0.750860 1.454155 13 6 0 1.039879 0.810063 1.408400 14 1 0 1.186798 2.380163 -0.130070 15 1 0 3.166061 1.202804 -1.128432 16 1 0 0.124858 -1.120071 1.957242 17 1 0 1.885681 1.208226 1.977943 18 1 0 0.133330 1.226340 1.866742 19 1 0 1.884103 -1.133896 2.015616 20 1 0 -0.105256 -1.238481 -1.816028 21 1 0 -0.106709 1.151624 -1.876262 22 1 0 3.120726 -1.366991 -1.054921 23 1 0 1.106866 -2.406294 0.009089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410667 0.9010427 0.6638593 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3392482090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563216370 A.U. after 14 cycles Convg = 0.4832D-08 -V/T = 2.0057 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 0.002759707 0.000173878 0.001959978 2 6 0.005143666 0.000452037 0.004228140 3 6 -0.003561262 -0.000125025 -0.001358426 4 8 0.001671438 0.001532229 0.000834473 5 6 -0.001220519 0.000436545 -0.000216705 6 8 -0.000173542 -0.000513507 0.000284333 7 8 0.002442751 -0.001036817 -0.001192504 8 6 -0.005266967 -0.003670665 -0.003856745 9 6 -0.000123715 0.000290717 0.000059838 10 6 -0.000870214 0.001479373 0.000372336 11 6 -0.001621972 -0.000860831 -0.002215881 12 6 0.000282979 0.001479912 -0.000559819 13 6 -0.000016572 0.000176927 0.002250725 14 1 -0.000042501 -0.000055936 0.000023179 15 1 0.000251358 -0.000100989 -0.000060027 16 1 -0.000009395 -0.000625399 -0.000000083 17 1 0.000248886 -0.000348447 -0.000433520 18 1 0.000881821 -0.000440400 -0.000236998 19 1 -0.000313034 0.000689439 0.000421866 20 1 -0.000412454 0.000339835 -0.000021078 21 1 0.000470680 0.000358987 0.000161878 22 1 0.000134804 0.000300342 -0.000182119 23 1 -0.000655942 0.000067795 -0.000262840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266967 RMS 0.001551745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005577295 RMS 0.000661568 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.57D-03 DEPred=-1.38D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.0182D+00 1.2561D+00 Trust test= 1.14D+00 RLast= 4.19D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00708 0.00712 0.01089 0.01468 Eigenvalues --- 0.01767 0.02075 0.02236 0.02465 0.03051 Eigenvalues --- 0.03232 0.03507 0.04276 0.04469 0.04498 Eigenvalues --- 0.05047 0.05070 0.05222 0.05565 0.05677 Eigenvalues --- 0.05836 0.06657 0.07648 0.07765 0.07878 Eigenvalues --- 0.07980 0.08557 0.09393 0.09899 0.10747 Eigenvalues --- 0.12571 0.15659 0.15989 0.16004 0.16882 Eigenvalues --- 0.19428 0.21324 0.24620 0.24983 0.25418 Eigenvalues --- 0.26022 0.27425 0.27684 0.29576 0.31400 Eigenvalues --- 0.33795 0.33858 0.34216 0.34661 0.35006 Eigenvalues --- 0.35031 0.35088 0.35111 0.35219 0.35271 Eigenvalues --- 0.35670 0.36979 0.41079 0.43357 0.45423 Eigenvalues --- 0.48016 1.01322 1.06092 RFO step: Lambda=-6.71784351D-04 EMin= 4.54148402D-03 Quartic linear search produced a step of 0.30069. Iteration 1 RMS(Cart)= 0.01968780 RMS(Int)= 0.00053118 Iteration 2 RMS(Cart)= 0.00048850 RMS(Int)= 0.00014593 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00014593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92927 -0.00042 -0.00136 0.00176 0.00034 2.92960 R2 2.86592 0.00006 0.00044 0.00255 0.00308 2.86900 R3 2.98403 -0.00304 0.00229 -0.02544 -0.02315 2.96088 R4 2.06787 -0.00019 0.00110 -0.00042 0.00068 2.06855 R5 2.86720 0.00027 0.00041 0.00319 0.00347 2.87067 R6 3.00461 -0.00558 -0.01262 -0.02563 -0.03825 2.96636 R7 2.06752 -0.00010 -0.00003 0.00002 -0.00001 2.06751 R8 2.30235 -0.00171 -0.00074 -0.00092 -0.00166 2.30070 R9 2.69887 -0.00209 -0.00256 -0.00504 -0.00748 2.69139 R10 2.30171 -0.00047 -0.00084 0.00030 -0.00054 2.30117 R11 2.69377 -0.00141 -0.00236 -0.00318 -0.00555 2.68822 R12 2.87042 -0.00099 0.00039 -0.00136 -0.00096 2.86946 R13 2.94641 0.00087 0.00001 0.00859 0.00858 2.95500 R14 2.06365 -0.00006 -0.00005 0.00031 0.00026 2.06391 R15 2.54093 -0.00129 0.00078 -0.00297 -0.00220 2.53874 R16 2.05031 0.00019 -0.00009 0.00060 0.00051 2.05083 R17 2.86941 -0.00046 -0.00193 0.00182 -0.00011 2.86929 R18 2.05062 -0.00009 0.00001 -0.00040 -0.00039 2.05022 R19 2.94616 0.00061 -0.00050 0.00530 0.00481 2.95098 R20 2.06476 -0.00008 0.00003 0.00001 0.00004 2.06480 R21 2.95110 -0.00122 -0.00008 -0.00330 -0.00338 2.94772 R22 2.07161 0.00009 0.00002 0.00057 0.00059 2.07219 R23 2.06838 -0.00017 -0.00006 -0.00080 -0.00087 2.06752 R24 2.06862 -0.00013 -0.00028 -0.00098 -0.00126 2.06736 R25 2.07457 -0.00100 -0.00036 -0.00324 -0.00360 2.07097 A1 1.83646 0.00002 -0.00024 -0.00131 -0.00156 1.83490 A2 1.91242 -0.00028 0.00052 -0.00054 -0.00012 1.91230 A3 1.96695 0.00014 -0.00363 -0.00160 -0.00524 1.96171 A4 1.96900 0.00032 -0.00256 0.00743 0.00495 1.97394 A5 1.89016 -0.00017 -0.00151 -0.00758 -0.00918 1.88098 A6 1.88994 -0.00001 0.00697 0.00350 0.01053 1.90046 A7 1.83495 -0.00035 -0.00002 0.00014 -0.00005 1.83490 A8 1.90812 0.00072 0.00081 0.00313 0.00386 1.91198 A9 1.96318 0.00010 -0.00224 -0.00114 -0.00333 1.95984 A10 1.95850 0.00029 0.00303 0.00812 0.01119 1.96969 A11 1.89462 -0.00005 0.00118 -0.00477 -0.00355 1.89107 A12 1.90463 -0.00067 -0.00257 -0.00511 -0.00766 1.89696 A13 2.25878 0.00001 -0.00075 -0.00024 -0.00200 2.25677 A14 1.91061 -0.00035 0.00113 -0.00090 -0.00049 1.91011 A15 2.11373 0.00035 -0.00038 0.00213 0.00073 2.11445 A16 2.25369 0.00063 0.00104 0.00193 0.00292 2.25661 A17 1.91278 -0.00037 0.00034 -0.00255 -0.00245 1.91032 A18 2.11663 -0.00027 -0.00139 0.00027 -0.00118 2.11545 A19 1.92869 0.00105 0.00066 0.00420 0.00501 1.93370 A20 1.85921 0.00004 0.00331 0.00061 0.00404 1.86325 A21 1.88302 0.00047 0.00393 0.00944 0.01331 1.89633 A22 1.90962 -0.00007 -0.00372 0.00383 0.00014 1.90977 A23 1.89069 0.00007 -0.00564 -0.00431 -0.01006 1.88063 A24 1.97699 -0.00024 0.00377 -0.00512 -0.00144 1.97555 A25 1.94039 -0.00022 -0.00139 -0.00356 -0.00491 1.93548 A26 2.00228 -0.00037 -0.00089 -0.00507 -0.00606 1.99621 A27 2.11139 0.00038 0.00085 0.00360 0.00436 2.11575 A28 2.16945 -0.00001 0.00010 0.00144 0.00144 2.17089 A29 1.99544 0.00031 0.00032 0.00309 0.00331 1.99875 A30 2.17359 -0.00053 0.00103 -0.00360 -0.00264 2.17095 A31 2.11406 0.00022 -0.00132 0.00048 -0.00091 2.11315 A32 1.85833 -0.00050 0.00459 0.00067 0.00528 1.86361 A33 1.90159 0.00022 -0.00896 0.00223 -0.00680 1.89479 A34 1.91322 0.00004 0.00411 -0.00322 0.00091 1.91414 A35 1.88587 -0.00013 0.00276 -0.00476 -0.00196 1.88390 A36 1.96819 0.00035 -0.00378 0.00422 0.00038 1.96857 A37 1.93412 0.00000 0.00102 0.00084 0.00195 1.93607 A38 1.91041 -0.00016 -0.00216 0.00229 -0.00020 1.91020 A39 1.92514 -0.00020 -0.00438 -0.00372 -0.00804 1.91710 A40 1.88815 0.00047 0.00685 0.00569 0.01266 1.90081 A41 1.93618 0.00030 -0.00127 0.00382 0.00255 1.93873 A42 1.93685 -0.00023 0.00237 -0.00511 -0.00269 1.93415 A43 1.86625 -0.00017 -0.00110 -0.00310 -0.00419 1.86207 A44 1.91376 -0.00032 0.00219 -0.00554 -0.00366 1.91010 A45 1.90256 0.00008 -0.00269 -0.00320 -0.00583 1.89673 A46 1.91659 -0.00004 -0.00803 0.00535 -0.00255 1.91404 A47 1.93382 0.00026 -0.00070 0.00193 0.00133 1.93515 A48 1.93855 -0.00002 0.00352 -0.00076 0.00280 1.94135 A49 1.85761 0.00006 0.00558 0.00250 0.00796 1.86557 D1 0.02864 -0.00022 -0.01341 -0.00638 -0.01978 0.00886 D2 2.13451 0.00030 -0.00943 0.00493 -0.00451 2.12999 D3 -2.02994 0.00001 -0.01363 -0.00013 -0.01375 -2.04368 D4 -2.09282 -0.00046 -0.01050 -0.01416 -0.02469 -2.11751 D5 0.01305 0.00005 -0.00653 -0.00286 -0.00942 0.00363 D6 2.13179 -0.00024 -0.01073 -0.00791 -0.01865 2.11313 D7 2.08476 -0.00034 -0.01733 -0.01717 -0.03449 2.05028 D8 -2.09255 0.00017 -0.01335 -0.00587 -0.01922 -2.11177 D9 0.02619 -0.00011 -0.01756 -0.01092 -0.02846 -0.00227 D10 3.08133 0.00089 0.01196 0.08429 0.09624 -3.10562 D11 -0.04692 0.00011 0.02025 -0.00319 0.01712 -0.02980 D12 -1.11767 0.00074 0.01102 0.08688 0.09781 -1.01986 D13 2.03726 -0.00004 0.01932 -0.00059 0.01870 2.05596 D14 0.97398 0.00081 0.01714 0.09077 0.10784 1.08181 D15 -2.15427 0.00003 0.02544 0.00329 0.02872 -2.12555 D16 -0.98406 0.00020 0.00826 0.00442 0.01269 -0.97137 D17 1.04594 -0.00010 0.00953 0.00032 0.00977 1.05571 D18 -3.11804 0.00006 0.00776 0.00077 0.00847 -3.10957 D19 -3.02372 0.00016 0.00979 0.00186 0.01168 -3.01204 D20 -0.99373 -0.00014 0.01106 -0.00224 0.00876 -0.98497 D21 1.12548 0.00002 0.00929 -0.00179 0.00746 1.13294 D22 1.16769 0.00019 0.00854 0.00436 0.01292 1.18061 D23 -3.08550 -0.00012 0.00981 0.00026 0.01000 -3.07550 D24 -0.96629 0.00005 0.00804 0.00070 0.00870 -0.95759 D25 3.12587 0.00021 0.00151 -0.01427 -0.01278 3.11309 D26 -0.00152 0.00025 0.00231 0.01398 0.01633 0.01481 D27 1.05352 -0.00059 -0.00104 -0.02245 -0.02346 1.03006 D28 -2.07387 -0.00055 -0.00025 0.00580 0.00565 -2.06822 D29 -1.05293 0.00010 -0.00052 -0.01797 -0.01852 -1.07145 D30 2.10287 0.00014 0.00028 0.01028 0.01059 2.11346 D31 0.95969 0.00030 0.00336 0.00448 0.00790 0.96759 D32 -1.06719 -0.00003 0.00633 0.00455 0.01095 -1.05624 D33 3.10276 0.00000 0.00780 0.00089 0.00871 3.11147 D34 2.98842 0.00049 0.00561 0.01142 0.01703 3.00545 D35 0.96153 0.00016 0.00858 0.01150 0.02009 0.98162 D36 -1.15170 0.00018 0.01005 0.00784 0.01784 -1.13386 D37 -1.19411 0.00016 0.00731 0.00718 0.01450 -1.17961 D38 3.06219 -0.00017 0.01027 0.00726 0.01756 3.07975 D39 0.94896 -0.00015 0.01174 0.00359 0.01531 0.96427 D40 0.04812 0.00007 -0.01966 0.01253 -0.00719 0.04093 D41 -3.08143 -0.00064 -0.01218 -0.06638 -0.07869 3.12306 D42 -0.02877 -0.00021 0.01065 -0.01682 -0.00616 -0.03492 D43 3.12572 -0.00019 0.01136 0.00880 0.02014 -3.13732 D44 -1.02287 -0.00010 -0.00216 0.00060 -0.00155 -1.02441 D45 2.13113 -0.00024 0.00860 0.00373 0.01239 2.14352 D46 0.99887 0.00050 0.00139 0.00977 0.01101 1.00988 D47 -2.13031 0.00036 0.01215 0.01290 0.02495 -2.10536 D48 -3.12307 0.00011 -0.00196 -0.00152 -0.00358 -3.12665 D49 0.03093 -0.00003 0.00880 0.00161 0.01036 0.04129 D50 1.06983 -0.00027 -0.01041 -0.01272 -0.02323 1.04660 D51 -3.09357 -0.00010 -0.01160 -0.01582 -0.02750 -3.12107 D52 -1.06478 -0.00001 -0.01103 -0.01165 -0.02269 -1.08747 D53 -0.93637 -0.00059 -0.01350 -0.01610 -0.02961 -0.96598 D54 1.18341 -0.00042 -0.01468 -0.01920 -0.03387 1.14954 D55 -3.07098 -0.00032 -0.01411 -0.01502 -0.02907 -3.10005 D56 -3.11941 -0.00020 -0.01330 -0.00416 -0.01756 -3.13697 D57 -0.99963 -0.00002 -0.01449 -0.00726 -0.02182 -1.02145 D58 1.02916 0.00007 -0.01392 -0.00308 -0.01702 1.01214 D59 0.00039 -0.00005 0.00287 0.00083 0.00364 0.00403 D60 -3.12668 -0.00025 0.01308 0.00369 0.01676 -3.10992 D61 3.12911 0.00010 -0.00832 -0.00240 -0.01078 3.11832 D62 0.00204 -0.00009 0.00190 0.00045 0.00234 0.00438 D63 1.03218 -0.00028 -0.00880 -0.00229 -0.01110 1.02108 D64 -1.00832 -0.00021 -0.00212 -0.00286 -0.00492 -1.01324 D65 3.13104 -0.00035 -0.00291 -0.00334 -0.00625 3.12480 D66 -2.12339 -0.00010 -0.01866 -0.00507 -0.02376 -2.14715 D67 2.11930 -0.00003 -0.01197 -0.00565 -0.01758 2.10171 D68 -0.02452 -0.00017 -0.01277 -0.00612 -0.01891 -0.04344 D69 -1.04566 0.00039 -0.01268 -0.00460 -0.01724 -1.06290 D70 1.08935 0.00052 -0.01870 -0.00074 -0.01940 1.06996 D71 3.12501 0.00048 -0.01842 -0.00322 -0.02162 3.10339 D72 0.96664 -0.00016 -0.01042 -0.00519 -0.01560 0.95104 D73 3.10165 -0.00002 -0.01644 -0.00132 -0.01776 3.08389 D74 -1.14588 -0.00007 -0.01616 -0.00381 -0.01998 -1.16586 D75 3.13110 0.00020 -0.01261 -0.00259 -0.01519 3.11591 D76 -1.01707 0.00034 -0.01863 0.00128 -0.01735 -1.03443 D77 1.01858 0.00029 -0.01835 -0.00121 -0.01957 0.99901 D78 -0.01736 0.00017 0.01701 0.01052 0.02751 0.01014 D79 -2.11824 0.00012 0.01939 0.01689 0.03628 -2.08196 D80 2.10411 -0.00011 0.01072 0.01303 0.02368 2.12779 D81 -2.14577 0.00033 0.02489 0.01115 0.03606 -2.10971 D82 2.03654 0.00028 0.02726 0.01751 0.04484 2.08138 D83 -0.02429 0.00005 0.01860 0.01366 0.03223 0.00794 D84 2.06537 0.00051 0.02556 0.01586 0.04139 2.10676 D85 -0.03551 0.00045 0.02793 0.02222 0.05016 0.01466 D86 -2.09634 0.00022 0.01926 0.01837 0.03756 -2.05878 Item Value Threshold Converged? Maximum Force 0.005577 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.149293 0.001800 NO RMS Displacement 0.019728 0.001200 NO Predicted change in Energy=-4.466598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224158 -0.919052 -0.646015 2 6 0 -0.066882 0.565883 -1.062667 3 6 0 -1.577032 -0.997453 0.038491 4 8 0 -2.121642 -1.951509 0.563298 5 6 0 -1.334407 1.249696 -0.579519 6 8 0 -1.654489 2.422240 -0.654028 7 8 0 -2.164523 0.299373 0.077307 8 6 0 1.232226 1.159369 -0.411404 9 6 0 2.382162 0.261129 -0.831539 10 6 0 2.243714 -1.024253 -0.466216 11 6 0 0.963143 -1.329953 0.290166 12 6 0 0.928663 -0.425672 1.562818 13 6 0 1.098912 1.067212 1.143892 14 1 0 1.357508 2.196236 -0.730862 15 1 0 3.242914 0.658947 -1.359381 16 1 0 -0.013347 -0.578831 2.102816 17 1 0 1.994957 1.499935 1.598522 18 1 0 0.248508 1.672533 1.477683 19 1 0 1.731933 -0.733928 2.238654 20 1 0 -0.246018 -1.593921 -1.507573 21 1 0 -0.002038 0.687737 -2.148006 22 1 0 2.979625 -1.798220 -0.657230 23 1 0 0.871723 -2.385169 0.558561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550280 0.000000 3 C 1.518211 2.436621 0.000000 4 O 2.475652 3.633603 1.217475 0.000000 5 C 2.437323 1.519096 2.343178 3.489053 0.000000 6 O 3.634576 2.476599 3.489968 4.563967 1.217728 7 O 2.402659 2.402222 1.424222 2.303149 1.422544 8 C 2.548712 1.569730 3.570185 4.677184 2.573718 9 C 2.867080 2.478732 4.244549 5.208223 3.854045 10 C 2.476649 2.867602 3.854030 4.579961 4.241065 11 C 1.566830 2.546626 2.574176 3.158612 3.562257 12 C 2.539954 2.977829 2.988146 3.554094 3.538072 13 C 2.983208 2.545449 3.556041 4.452161 2.987388 14 H 3.494837 2.190213 4.404893 5.566249 2.857490 15 H 3.875508 3.324372 5.284845 6.268145 4.680709 16 H 2.777817 3.366529 2.623317 2.949453 3.504802 17 H 3.976672 3.493646 4.629228 5.470882 3.986371 18 H 3.383758 2.788821 3.540154 4.425765 2.629922 19 H 3.490255 3.977935 3.982388 4.374856 4.612950 20 H 1.094627 2.212417 2.125485 2.816796 3.183086 21 H 2.210675 1.094081 3.178245 4.336994 2.133344 22 H 3.322241 3.877444 4.678502 5.247487 5.282680 23 H 2.191223 3.495436 2.862278 3.024619 4.401646 6 7 8 9 10 6 O 0.000000 7 O 2.302510 0.000000 8 C 3.160195 3.537844 0.000000 9 C 4.582190 4.636789 1.518454 0.000000 10 C 5.206686 4.634648 2.407139 1.343441 0.000000 11 C 4.671451 3.533031 2.600257 2.409021 1.518364 12 C 4.438207 3.507169 2.549914 2.883974 2.490912 13 C 3.556661 3.518124 1.563718 2.489745 2.877021 14 H 3.021442 4.081169 1.092173 2.191961 3.350664 15 H 5.252741 5.606581 2.278585 1.085251 2.151582 16 H 4.393172 3.082449 3.300621 3.880005 3.448573 17 H 4.386695 4.588761 2.176591 2.754953 3.270558 18 H 2.954260 3.109557 2.190820 3.446310 3.877144 19 H 5.458650 4.574003 3.295010 3.292268 2.768128 20 H 4.340723 3.126830 3.311707 3.287182 2.758209 21 H 2.823308 3.127170 2.182116 2.756717 3.286751 22 H 6.267959 5.603722 3.444005 2.151340 1.084932 23 H 5.564468 4.081319 3.692499 3.349134 2.187378 11 12 13 14 15 11 C 0.000000 12 C 1.561589 0.000000 13 C 2.548271 1.559867 0.000000 14 H 3.692159 3.509883 2.203695 0.000000 15 H 3.445880 3.882191 3.321114 2.512578 0.000000 16 H 2.191670 1.096557 2.205927 4.196424 4.911429 17 H 3.284008 2.201413 1.093999 2.513406 3.318712 18 H 3.306936 2.207333 1.095909 2.526226 4.247677 19 H 2.177819 1.094083 2.200755 4.188566 4.143552 20 H 2.182570 3.488838 3.990080 4.188063 4.155722 21 H 3.308675 3.984483 3.491803 2.476335 3.339532 22 H 2.276628 3.319481 3.871928 4.311887 2.569048 23 H 1.092646 2.202591 3.509012 4.784128 4.309024 16 17 18 19 20 16 H 0.000000 17 H 2.934087 0.000000 18 H 2.351170 1.759113 0.000000 19 H 1.757415 2.338609 2.927572 0.000000 20 H 3.757586 4.923591 4.452644 4.322742 0.000000 21 H 4.435517 4.322515 3.765398 4.926518 2.382361 22 H 4.250017 4.115315 4.905403 3.328003 3.342095 23 H 2.535928 4.175788 4.206914 2.507842 2.478776 21 22 23 21 H 0.000000 22 H 4.158450 0.000000 23 H 4.187089 2.503179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125869 -0.776855 -0.835068 2 6 0 -0.122764 0.773417 -0.838840 3 6 0 -1.450770 -1.168986 -0.205913 4 8 0 -1.889019 -2.277653 0.041152 5 6 0 -1.441226 1.174164 -0.199535 6 8 0 -1.875788 2.286294 0.039597 7 8 0 -2.161307 0.005497 0.173737 8 6 0 1.124772 1.298088 -0.043589 9 6 0 2.348437 0.663282 -0.680274 10 6 0 2.343547 -0.680128 -0.672531 11 6 0 1.114228 -1.302131 -0.034317 12 6 0 1.016765 -0.777731 1.433357 13 6 0 1.031957 0.782058 1.429608 14 1 0 1.141761 2.389716 -0.073604 15 1 0 3.155557 1.270940 -1.076608 16 1 0 0.105123 -1.162157 1.906182 17 1 0 1.890254 1.164904 1.989597 18 1 0 0.133247 1.188844 1.906957 19 1 0 1.859553 -1.173431 2.007942 20 1 0 -0.098739 -1.196460 -1.845713 21 1 0 -0.091665 1.185883 -1.851716 22 1 0 3.147646 -1.298029 -1.058146 23 1 0 1.131715 -2.394376 -0.058170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2439120 0.9057293 0.6666359 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.6520011920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563407341 A.U. after 13 cycles Convg = 0.5450D-08 -V/T = 2.0056 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 -0.002172596 0.000447071 -0.003164893 2 6 -0.000766410 -0.001173863 -0.000335764 3 6 0.002369471 0.001550103 0.005888212 4 8 -0.001061899 -0.000677913 -0.001868209 5 6 0.001499741 0.000828888 0.002393027 6 8 -0.000408900 -0.000160522 -0.001023729 7 8 -0.000982186 -0.001029936 -0.002684607 8 6 0.000070203 0.000580173 0.000253587 9 6 0.000087194 0.000498016 0.000097415 10 6 0.000229929 -0.000221403 0.000217843 11 6 0.000670928 -0.001599370 0.001059433 12 6 -0.000310351 0.000834386 0.000417872 13 6 -0.000414225 -0.000290368 -0.000919847 14 1 0.000326797 0.000120510 0.000117201 15 1 -0.000089353 -0.000116921 -0.000038871 16 1 0.000257909 -0.000202785 0.000101325 17 1 0.000040738 0.000071431 0.000020732 18 1 0.000056344 0.000242992 0.000491419 19 1 0.000197873 -0.000150034 -0.000200049 20 1 0.000821274 0.000188116 -0.000317927 21 1 -0.000126251 0.000114476 -0.000259246 22 1 0.000010323 -0.000068613 -0.000428626 23 1 -0.000306551 0.000215565 0.000183702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005888212 RMS 0.001160306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001264517 RMS 0.000329565 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.91D-04 DEPred=-4.47D-04 R= 4.28D-01 Trust test= 4.28D-01 RLast= 2.74D-01 DXMaxT set to 1.26D+00 ITU= 0 1 1 1 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00494 0.00625 0.00821 0.01026 0.01768 Eigenvalues --- 0.02074 0.02168 0.02428 0.02560 0.03012 Eigenvalues --- 0.03194 0.03624 0.04231 0.04516 0.04578 Eigenvalues --- 0.05043 0.05075 0.05170 0.05588 0.05674 Eigenvalues --- 0.05855 0.06557 0.07615 0.07797 0.07829 Eigenvalues --- 0.07932 0.08643 0.09392 0.09761 0.10717 Eigenvalues --- 0.12461 0.15659 0.15971 0.16067 0.16880 Eigenvalues --- 0.19412 0.21474 0.24301 0.24874 0.25307 Eigenvalues --- 0.26031 0.27258 0.27691 0.29622 0.31305 Eigenvalues --- 0.33800 0.33861 0.34221 0.34665 0.35005 Eigenvalues --- 0.35034 0.35089 0.35115 0.35202 0.35289 Eigenvalues --- 0.35675 0.36955 0.40973 0.42875 0.45456 Eigenvalues --- 0.47965 1.01321 1.05984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-8.41508965D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63960 0.36040 Iteration 1 RMS(Cart)= 0.00980472 RMS(Int)= 0.00027866 Iteration 2 RMS(Cart)= 0.00020758 RMS(Int)= 0.00013739 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92960 -0.00036 -0.00012 -0.00172 -0.00184 2.92776 R2 2.86900 0.00030 -0.00111 0.00147 0.00019 2.86919 R3 2.96088 0.00110 0.00834 -0.00229 0.00604 2.96692 R4 2.06855 0.00012 -0.00025 0.00023 -0.00002 2.06853 R5 2.87067 -0.00027 -0.00125 -0.00004 -0.00112 2.86955 R6 2.96636 0.00064 0.01378 -0.02575 -0.01195 2.95441 R7 2.06751 0.00026 0.00000 0.00090 0.00090 2.06841 R8 2.30070 0.00020 0.00060 -0.00104 -0.00044 2.30026 R9 2.69139 -0.00038 0.00270 -0.00374 -0.00114 2.69024 R10 2.30117 0.00002 0.00019 -0.00068 -0.00049 2.30069 R11 2.68822 0.00013 0.00200 -0.00258 -0.00049 2.68773 R12 2.86946 0.00000 0.00034 0.00079 0.00115 2.87061 R13 2.95500 -0.00006 -0.00309 0.00015 -0.00294 2.95206 R14 2.06391 0.00012 -0.00009 0.00057 0.00048 2.06438 R15 2.53874 0.00036 0.00079 0.00034 0.00114 2.53987 R16 2.05083 -0.00009 -0.00018 0.00013 -0.00006 2.05077 R17 2.86929 0.00030 0.00004 0.00079 0.00083 2.87012 R18 2.05022 0.00013 0.00014 0.00015 0.00030 2.05052 R19 2.95098 0.00041 -0.00174 0.00386 0.00212 2.95310 R20 2.06480 -0.00014 -0.00001 -0.00052 -0.00054 2.06427 R21 2.94772 0.00029 0.00122 -0.00090 0.00031 2.94803 R22 2.07219 -0.00014 -0.00021 0.00011 -0.00010 2.07209 R23 2.06752 0.00006 0.00031 -0.00050 -0.00019 2.06733 R24 2.06736 0.00007 0.00045 -0.00020 0.00026 2.06762 R25 2.07097 0.00024 0.00130 -0.00091 0.00038 2.07135 A1 1.83490 0.00008 0.00056 -0.00032 0.00014 1.83503 A2 1.91230 0.00011 0.00004 -0.00056 -0.00047 1.91183 A3 1.96171 -0.00016 0.00189 -0.00410 -0.00219 1.95952 A4 1.97394 -0.00034 -0.00178 0.00162 -0.00012 1.97382 A5 1.88098 0.00041 0.00331 -0.00005 0.00330 1.88428 A6 1.90046 -0.00010 -0.00379 0.00318 -0.00064 1.89982 A7 1.83490 0.00008 0.00002 0.00069 0.00078 1.83568 A8 1.91198 0.00008 -0.00139 0.00452 0.00312 1.91510 A9 1.95984 -0.00005 0.00120 -0.00290 -0.00171 1.95813 A10 1.96969 0.00000 -0.00403 0.00430 0.00027 1.96996 A11 1.89107 -0.00017 0.00128 -0.00342 -0.00216 1.88891 A12 1.89696 0.00007 0.00276 -0.00313 -0.00037 1.89659 A13 2.25677 0.00015 0.00072 0.00060 0.00131 2.25808 A14 1.91011 -0.00020 0.00018 -0.00025 -0.00059 1.90953 A15 2.11445 0.00017 -0.00026 0.00138 0.00110 2.11556 A16 2.25661 -0.00003 -0.00105 0.00256 0.00050 2.25711 A17 1.91032 -0.00009 0.00088 -0.00089 -0.00076 1.90956 A18 2.11545 0.00016 0.00042 0.00099 0.00041 2.11586 A19 1.93370 0.00019 -0.00181 0.00308 0.00115 1.93485 A20 1.86325 -0.00015 -0.00146 0.00372 0.00224 1.86548 A21 1.89633 0.00014 -0.00480 0.00583 0.00104 1.89737 A22 1.90977 0.00014 -0.00005 0.00377 0.00372 1.91348 A23 1.88063 -0.00006 0.00363 -0.00581 -0.00216 1.87846 A24 1.97555 -0.00005 0.00052 -0.00309 -0.00255 1.97300 A25 1.93548 -0.00002 0.00177 -0.00385 -0.00208 1.93340 A26 1.99621 0.00017 0.00219 -0.00187 0.00034 1.99656 A27 2.11575 -0.00001 -0.00157 0.00186 0.00029 2.11604 A28 2.17089 -0.00016 -0.00052 -0.00001 -0.00053 2.17037 A29 1.99875 -0.00007 -0.00119 0.00146 0.00027 1.99903 A30 2.17095 -0.00013 0.00095 -0.00258 -0.00162 2.16933 A31 2.11315 0.00020 0.00033 0.00105 0.00139 2.11454 A32 1.86361 -0.00029 -0.00190 0.00016 -0.00177 1.86185 A33 1.89479 0.00002 0.00245 -0.00395 -0.00150 1.89329 A34 1.91414 0.00010 -0.00033 -0.00098 -0.00130 1.91284 A35 1.88390 -0.00007 0.00071 -0.00324 -0.00253 1.88137 A36 1.96857 0.00015 -0.00014 0.00490 0.00477 1.97335 A37 1.93607 0.00007 -0.00070 0.00268 0.00196 1.93803 A38 1.91020 -0.00003 0.00007 0.00052 0.00065 1.91085 A39 1.91710 0.00008 0.00290 -0.00329 -0.00040 1.91669 A40 1.90081 -0.00025 -0.00456 0.00406 -0.00054 1.90027 A41 1.93873 0.00003 -0.00092 0.00436 0.00341 1.94214 A42 1.93415 0.00019 0.00097 -0.00252 -0.00153 1.93262 A43 1.86207 -0.00002 0.00151 -0.00321 -0.00170 1.86037 A44 1.91010 0.00015 0.00132 -0.00074 0.00063 1.91073 A45 1.89673 -0.00015 0.00210 -0.00553 -0.00343 1.89329 A46 1.91404 0.00023 0.00092 -0.00002 0.00086 1.91490 A47 1.93515 -0.00004 -0.00048 -0.00051 -0.00101 1.93414 A48 1.94135 -0.00009 -0.00101 0.00294 0.00192 1.94328 A49 1.86557 -0.00010 -0.00287 0.00375 0.00089 1.86646 D1 0.00886 -0.00038 0.00713 -0.01144 -0.00430 0.00456 D2 2.12999 -0.00030 0.00163 -0.00351 -0.00184 2.12815 D3 -2.04368 -0.00020 0.00495 -0.00626 -0.00129 -2.04498 D4 -2.11751 -0.00008 0.00890 -0.01288 -0.00398 -2.12148 D5 0.00363 0.00000 0.00339 -0.00495 -0.00152 0.00210 D6 2.11313 0.00011 0.00672 -0.00770 -0.00097 2.11216 D7 2.05028 0.00008 0.01243 -0.01380 -0.00139 2.04889 D8 -2.11177 0.00016 0.00693 -0.00587 0.00107 -2.11071 D9 -0.00227 0.00027 0.01026 -0.00862 0.00162 -0.00065 D10 -3.10562 -0.00111 -0.03468 0.00953 -0.02517 -3.13079 D11 -0.02980 0.00099 -0.00617 0.04034 0.03414 0.00434 D12 -1.01986 -0.00112 -0.03525 0.00953 -0.02572 -1.04558 D13 2.05596 0.00098 -0.00674 0.04035 0.03359 2.08955 D14 1.08181 -0.00117 -0.03886 0.01448 -0.02434 1.05747 D15 -2.12555 0.00093 -0.01035 0.04530 0.03497 -2.09059 D16 -0.97137 -0.00001 -0.00457 0.00692 0.00233 -0.96904 D17 1.05571 -0.00024 -0.00352 0.00124 -0.00229 1.05342 D18 -3.10957 -0.00008 -0.00305 0.00146 -0.00161 -3.11118 D19 -3.01204 0.00003 -0.00421 0.00669 0.00254 -3.00950 D20 -0.98497 -0.00020 -0.00316 0.00101 -0.00208 -0.98704 D21 1.13294 -0.00004 -0.00269 0.00123 -0.00140 1.13155 D22 1.18061 -0.00021 -0.00466 0.00354 -0.00110 1.17951 D23 -3.07550 -0.00043 -0.00360 -0.00214 -0.00572 -3.08122 D24 -0.95759 -0.00027 -0.00314 -0.00192 -0.00504 -0.96263 D25 3.11309 0.00075 0.00461 0.05084 0.05545 -3.11464 D26 0.01481 -0.00035 -0.00589 -0.02100 -0.02689 -0.01207 D27 1.03006 0.00060 0.00846 0.04255 0.05101 1.08107 D28 -2.06822 -0.00049 -0.00204 -0.02929 -0.03133 -2.09954 D29 -1.07145 0.00064 0.00667 0.04610 0.05278 -1.01867 D30 2.11346 -0.00045 -0.00382 -0.02574 -0.02955 2.08391 D31 0.96759 0.00003 -0.00285 0.00253 -0.00034 0.96725 D32 -1.05624 0.00011 -0.00395 0.00447 0.00050 -1.05574 D33 3.11147 -0.00004 -0.00314 0.00329 0.00013 3.11160 D34 3.00545 0.00018 -0.00614 0.00896 0.00284 3.00829 D35 0.98162 0.00026 -0.00724 0.01090 0.00367 0.98529 D36 -1.13386 0.00011 -0.00643 0.00971 0.00331 -1.13055 D37 -1.17961 0.00000 -0.00523 0.00526 0.00003 -1.17957 D38 3.07975 0.00008 -0.00633 0.00720 0.00087 3.08062 D39 0.96427 -0.00007 -0.00552 0.00601 0.00050 0.96478 D40 0.04093 -0.00126 0.00259 -0.05595 -0.05334 -0.01242 D41 3.12306 0.00064 0.02836 -0.02812 0.00027 3.12333 D42 -0.03492 0.00100 0.00222 0.04820 0.05042 0.01550 D43 -3.13732 0.00002 -0.00726 -0.01686 -0.02407 3.12179 D44 -1.02441 -0.00002 0.00056 0.00300 0.00356 -1.02086 D45 2.14352 -0.00010 -0.00447 0.00342 -0.00105 2.14247 D46 1.00988 0.00003 -0.00397 0.00877 0.00483 1.01471 D47 -2.10536 -0.00004 -0.00899 0.00919 0.00022 -2.10514 D48 -3.12665 -0.00007 0.00129 -0.00233 -0.00103 -3.12768 D49 0.04129 -0.00015 -0.00374 -0.00191 -0.00564 0.03565 D50 1.04660 -0.00007 0.00837 -0.00568 0.00270 1.04930 D51 -3.12107 -0.00012 0.00991 -0.01018 -0.00026 -3.12132 D52 -1.08747 -0.00020 0.00818 -0.00884 -0.00066 -1.08813 D53 -0.96598 0.00006 0.01067 -0.00999 0.00068 -0.96530 D54 1.14954 0.00001 0.01221 -0.01449 -0.00228 1.14726 D55 -3.10005 -0.00007 0.01048 -0.01315 -0.00268 -3.10273 D56 -3.13697 0.00018 0.00633 0.00033 0.00667 -3.13030 D57 -1.02145 0.00013 0.00787 -0.00416 0.00372 -1.01774 D58 1.01214 0.00005 0.00613 -0.00283 0.00332 1.01546 D59 0.00403 -0.00009 -0.00131 -0.00393 -0.00523 -0.00120 D60 -3.10992 -0.00018 -0.00604 -0.00138 -0.00740 -3.11732 D61 3.11832 -0.00001 0.00389 -0.00434 -0.00044 3.11788 D62 0.00438 -0.00010 -0.00084 -0.00178 -0.00261 0.00176 D63 1.02108 -0.00001 0.00400 -0.00451 -0.00051 1.02057 D64 -1.01324 0.00015 0.00177 0.00163 0.00339 -1.00985 D65 3.12480 0.00002 0.00225 -0.00270 -0.00044 3.12436 D66 -2.14715 0.00007 0.00856 -0.00704 0.00154 -2.14561 D67 2.10171 0.00023 0.00634 -0.00090 0.00544 2.10715 D68 -0.04344 0.00009 0.00682 -0.00522 0.00161 -0.04183 D69 -1.06290 0.00032 0.00621 0.00013 0.00637 -1.05653 D70 1.06996 0.00038 0.00699 0.00377 0.01077 1.08073 D71 3.10339 0.00026 0.00779 0.00038 0.00819 3.11158 D72 0.95104 -0.00005 0.00562 -0.00343 0.00220 0.95324 D73 3.08389 0.00002 0.00640 0.00020 0.00660 3.09049 D74 -1.16586 -0.00010 0.00720 -0.00319 0.00402 -1.16184 D75 3.11591 0.00013 0.00548 0.00224 0.00773 3.12364 D76 -1.03443 0.00020 0.00625 0.00587 0.01213 -1.02229 D77 0.99901 0.00008 0.00705 0.00248 0.00955 1.00856 D78 0.01014 -0.00003 -0.00991 0.00683 -0.00306 0.00708 D79 -2.08196 0.00008 -0.01308 0.01449 0.00141 -2.08055 D80 2.12779 0.00030 -0.00853 0.00822 -0.00030 2.12749 D81 -2.10971 -0.00013 -0.01300 0.00778 -0.00521 -2.11491 D82 2.08138 -0.00001 -0.01616 0.01543 -0.00074 2.08064 D83 0.00794 0.00020 -0.01162 0.00917 -0.00245 0.00550 D84 2.10676 -0.00024 -0.01492 0.01062 -0.00428 2.10248 D85 0.01466 -0.00013 -0.01808 0.01827 0.00020 0.01485 D86 -2.05878 0.00008 -0.01354 0.01200 -0.00151 -2.06030 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.067359 0.001800 NO RMS Displacement 0.009788 0.001200 NO Predicted change in Energy=-2.438536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225934 -0.916441 -0.640291 2 6 0 -0.065436 0.568036 -1.053707 3 6 0 -1.576972 -0.992456 0.048323 4 8 0 -2.134182 -1.950252 0.552132 5 6 0 -1.331216 1.254176 -0.571153 6 8 0 -1.671559 2.417083 -0.689673 7 8 0 -2.179619 0.297308 0.051350 8 6 0 1.229947 1.158658 -0.407649 9 6 0 2.381395 0.261804 -0.828806 10 6 0 2.243560 -1.025273 -0.467023 11 6 0 0.965442 -1.333253 0.293450 12 6 0 0.937188 -0.427492 1.566582 13 6 0 1.101990 1.065846 1.146494 14 1 0 1.357998 2.196211 -0.724633 15 1 0 3.240750 0.660435 -1.358245 16 1 0 0.000726 -0.585635 2.114622 17 1 0 2.001098 1.499001 1.594949 18 1 0 0.253077 1.671319 1.484444 19 1 0 1.746478 -0.732946 2.236319 20 1 0 -0.249395 -1.587615 -1.504676 21 1 0 -0.002427 0.690311 -2.139587 22 1 0 2.978584 -1.798323 -0.665890 23 1 0 0.869959 -2.388173 0.560437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549305 0.000000 3 C 1.518312 2.436051 0.000000 4 O 2.476297 3.633209 1.217243 0.000000 5 C 2.436802 1.518501 2.343395 3.489252 0.000000 6 O 3.633821 2.476112 3.489777 4.563958 1.217470 7 O 2.401757 2.400878 1.423616 2.303122 1.422285 8 C 2.545535 1.563407 3.565669 4.680156 2.568154 9 C 2.867396 2.476154 4.243959 5.214462 3.851580 10 C 2.477956 2.866059 3.855272 4.588996 4.240961 11 C 1.570026 2.548027 2.576839 3.171005 3.566085 12 C 2.542088 2.976953 2.990869 3.575083 3.541691 13 C 2.980846 2.539997 3.552383 4.463510 2.984338 14 H 3.493502 2.187558 4.402171 5.569435 2.853570 15 H 3.875551 3.321467 5.284025 6.273366 4.677062 16 H 2.783946 3.372484 2.631393 2.976809 3.517437 17 H 3.973705 3.486064 4.626229 5.485012 3.981992 18 H 3.382374 2.785838 3.536554 4.436663 2.628588 19 H 3.492702 3.974904 3.987480 4.402027 4.615491 20 H 1.094617 2.209988 2.128023 2.813253 3.180814 21 H 2.208958 1.094557 3.177710 4.331547 2.131574 22 H 3.323749 3.875064 4.681091 5.258045 5.282150 23 H 2.192880 3.495654 2.863172 3.035903 4.403677 6 7 8 9 10 6 O 0.000000 7 O 2.302322 0.000000 8 C 3.175202 3.546512 0.000000 9 C 4.592496 4.645297 1.519063 0.000000 10 C 5.218002 4.645691 2.408421 1.344043 0.000000 11 C 4.688851 3.550880 2.602138 2.410101 1.518801 12 C 4.470778 3.540587 2.549347 2.880754 2.489879 13 C 3.590254 3.543861 1.562161 2.487000 2.877394 14 H 3.037799 4.089343 1.092425 2.190918 3.350902 15 H 5.259618 5.612417 2.279296 1.085220 2.151807 16 H 4.435868 3.128992 3.303845 3.879369 3.447967 17 H 4.421627 4.615752 2.172764 2.747703 3.268406 18 H 2.997861 3.140012 2.190231 3.444938 3.878383 19 H 5.492458 4.609746 3.291738 3.284454 2.764164 20 H 4.327169 3.114470 3.306651 3.286062 2.758219 21 H 2.805351 3.113651 2.176627 2.753973 3.284076 22 H 6.276468 5.613659 3.445020 2.151116 1.085088 23 H 5.577865 4.095229 3.694156 3.352135 2.190879 11 12 13 14 15 11 C 0.000000 12 C 1.562711 0.000000 13 C 2.549903 1.560030 0.000000 14 H 3.694281 3.508642 2.200996 0.000000 15 H 3.446725 3.878736 3.318489 2.510941 0.000000 16 H 2.192323 1.096502 2.208493 4.200265 4.910320 17 H 3.284532 2.200929 1.094135 2.506020 3.310783 18 H 3.309590 2.209019 1.096112 2.525151 4.246052 19 H 2.178332 1.093984 2.199713 4.183075 4.134640 20 H 2.184899 3.490916 3.986954 4.184438 4.154067 21 H 3.309267 3.983472 3.486988 2.473982 3.336103 22 H 2.278018 3.321206 3.874249 4.311155 2.567796 23 H 1.092362 2.204794 3.511060 4.786038 4.312308 16 17 18 19 20 16 H 0.000000 17 H 2.935516 0.000000 18 H 2.356829 1.759967 0.000000 19 H 1.756178 2.336189 2.928490 0.000000 20 H 3.763755 4.919309 4.450614 4.325392 0.000000 21 H 4.441435 4.314493 3.763145 4.922690 2.377614 22 H 4.250823 4.115728 4.908232 3.328052 3.341827 23 H 2.533811 4.178494 4.208777 2.513293 2.481640 21 22 23 21 H 0.000000 22 H 4.153493 0.000000 23 H 4.186675 2.509602 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127003 -0.773166 -0.828885 2 6 0 -0.127839 0.776124 -0.822361 3 6 0 -1.444135 -1.173121 -0.188204 4 8 0 -1.888269 -2.284190 0.035290 5 6 0 -1.442389 1.170220 -0.172367 6 8 0 -1.900940 2.279747 0.029907 7 8 0 -2.172964 -0.002434 0.165326 8 6 0 1.118938 1.301209 -0.038731 9 6 0 2.342629 0.676931 -0.687122 10 6 0 2.344759 -0.667108 -0.689563 11 6 0 1.125424 -1.300918 -0.042829 12 6 0 1.041344 -0.781944 1.428790 13 6 0 1.043716 0.778082 1.431312 14 1 0 1.133371 2.393309 -0.061131 15 1 0 3.142722 1.291303 -1.087248 16 1 0 0.140920 -1.179245 1.912223 17 1 0 1.906757 1.164741 1.981572 18 1 0 0.147893 1.177559 1.920579 19 1 0 1.895322 -1.171402 1.990791 20 1 0 -0.106683 -1.183755 -1.843376 21 1 0 -0.107299 1.193840 -1.833868 22 1 0 3.147965 -1.276485 -1.090730 23 1 0 1.143752 -2.392703 -0.073236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450465 0.9015278 0.6639273 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1559788620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563450209 A.U. after 13 cycles Convg = 0.6147D-08 -V/T = 2.0056 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 0.000118115 0.000435886 0.000263378 2 6 -0.000477016 -0.000651640 0.000730404 3 6 -0.000291148 0.000249989 -0.000395075 4 8 -0.000070165 -0.000358101 0.000243682 5 6 -0.003037149 -0.001304397 -0.005717808 6 8 0.001084129 0.000765047 0.001994825 7 8 0.000626872 0.000019154 0.001679570 8 6 0.002693085 0.000840801 0.000710639 9 6 -0.000170129 -0.000214488 -0.000147332 10 6 0.000386822 -0.000011224 0.000051103 11 6 0.000014630 0.000031268 -0.000106829 12 6 -0.000357003 0.000258073 0.000222072 13 6 -0.000058506 -0.000363858 -0.000340816 14 1 0.000103509 0.000020230 -0.000025370 15 1 -0.000068685 -0.000127310 -0.000030681 16 1 -0.000043189 0.000093292 0.000009339 17 1 -0.000243502 0.000092870 0.000378546 18 1 -0.000010396 0.000130016 0.000575496 19 1 0.000274792 -0.000240531 -0.000170191 20 1 0.000208853 -0.000035830 0.000012826 21 1 -0.000724462 0.000294835 0.000005848 22 1 -0.000011222 -0.000034525 -0.000178627 23 1 0.000051766 0.000110445 0.000235002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717808 RMS 0.000972641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002610875 RMS 0.000359393 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.29D-05 DEPred=-2.44D-04 R= 1.76D-01 Trust test= 1.76D-01 RLast= 1.55D-01 DXMaxT set to 1.26D+00 ITU= 0 0 1 1 1 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00472 0.00639 0.00923 0.01434 0.01777 Eigenvalues --- 0.02070 0.02209 0.02460 0.02898 0.03117 Eigenvalues --- 0.03464 0.03624 0.04198 0.04519 0.04567 Eigenvalues --- 0.05056 0.05113 0.05120 0.05615 0.05661 Eigenvalues --- 0.05877 0.06457 0.07571 0.07762 0.07843 Eigenvalues --- 0.07923 0.08637 0.09466 0.09931 0.10894 Eigenvalues --- 0.12461 0.15756 0.15967 0.16183 0.16955 Eigenvalues --- 0.19401 0.21533 0.24060 0.24987 0.25376 Eigenvalues --- 0.25914 0.27498 0.27897 0.29744 0.31233 Eigenvalues --- 0.33778 0.33869 0.34221 0.34681 0.35005 Eigenvalues --- 0.35031 0.35090 0.35116 0.35206 0.35291 Eigenvalues --- 0.35675 0.37194 0.41245 0.42700 0.45519 Eigenvalues --- 0.47907 1.01330 1.06031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-6.89695762D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47426 0.38723 0.13851 Iteration 1 RMS(Cart)= 0.00519624 RMS(Int)= 0.00013414 Iteration 2 RMS(Cart)= 0.00010684 RMS(Int)= 0.00005649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92776 -0.00004 0.00092 -0.00177 -0.00084 2.92692 R2 2.86919 0.00028 -0.00053 0.00111 0.00053 2.86972 R3 2.96692 0.00028 0.00003 0.00088 0.00091 2.96783 R4 2.06853 0.00001 -0.00008 0.00006 -0.00003 2.06850 R5 2.86955 0.00027 0.00011 0.00009 0.00025 2.86980 R6 2.95441 0.00261 0.01158 -0.00889 0.00270 2.95712 R7 2.06841 -0.00001 -0.00047 0.00043 -0.00004 2.06838 R8 2.30026 0.00042 0.00046 -0.00040 0.00006 2.30032 R9 2.69024 -0.00010 0.00164 -0.00256 -0.00094 2.68930 R10 2.30069 0.00023 0.00033 -0.00016 0.00017 2.30085 R11 2.68773 0.00026 0.00103 -0.00108 -0.00001 2.68772 R12 2.87061 0.00005 -0.00047 -0.00022 -0.00070 2.86992 R13 2.95206 0.00067 0.00036 0.00146 0.00181 2.95387 R14 2.06438 0.00004 -0.00029 0.00030 0.00001 2.06439 R15 2.53987 -0.00017 -0.00029 0.00039 0.00008 2.53995 R16 2.05077 -0.00009 -0.00004 0.00000 -0.00004 2.05073 R17 2.87012 0.00025 -0.00042 0.00109 0.00065 2.87077 R18 2.05052 0.00005 -0.00010 0.00019 0.00009 2.05061 R19 2.95310 0.00000 -0.00178 0.00182 0.00004 2.95313 R20 2.06427 -0.00005 0.00028 -0.00033 -0.00006 2.06421 R21 2.94803 -0.00014 0.00031 -0.00128 -0.00098 2.94705 R22 2.07209 0.00003 -0.00003 0.00001 -0.00001 2.07207 R23 2.06733 0.00017 0.00022 0.00002 0.00024 2.06757 R24 2.06762 -0.00001 0.00004 -0.00019 -0.00015 2.06747 R25 2.07135 0.00026 0.00030 0.00025 0.00054 2.07190 A1 1.83503 -0.00004 0.00014 0.00016 0.00035 1.83538 A2 1.91183 0.00032 0.00026 -0.00034 -0.00006 1.91176 A3 1.95952 0.00001 0.00188 -0.00257 -0.00070 1.95882 A4 1.97382 -0.00011 -0.00062 -0.00023 -0.00090 1.97292 A5 1.88428 0.00010 -0.00047 0.00324 0.00278 1.88706 A6 1.89982 -0.00027 -0.00112 -0.00029 -0.00140 1.89842 A7 1.83568 0.00001 -0.00040 0.00036 0.00006 1.83574 A8 1.91510 -0.00060 -0.00217 0.00269 0.00050 1.91560 A9 1.95813 0.00031 0.00136 -0.00049 0.00085 1.95899 A10 1.96996 0.00071 -0.00169 0.00697 0.00523 1.97519 A11 1.88891 -0.00061 0.00163 -0.00690 -0.00529 1.88362 A12 1.89659 0.00019 0.00126 -0.00253 -0.00126 1.89533 A13 2.25808 -0.00017 -0.00041 0.00020 -0.00006 2.25802 A14 1.90953 0.00011 0.00038 -0.00128 -0.00063 1.90890 A15 2.11556 0.00005 -0.00068 0.00124 0.00071 2.11626 A16 2.25711 -0.00010 -0.00067 0.00121 0.00018 2.25729 A17 1.90956 -0.00001 0.00074 -0.00129 -0.00052 1.90904 A18 2.11586 0.00017 -0.00005 0.00104 0.00063 2.11649 A19 1.93485 -0.00007 -0.00130 0.00187 0.00084 1.93569 A20 1.86548 -0.00017 -0.00174 -0.00080 -0.00253 1.86296 A21 1.89737 0.00000 -0.00239 0.00297 0.00058 1.89795 A22 1.91348 0.00005 -0.00197 0.00213 0.00014 1.91362 A23 1.87846 0.00008 0.00253 -0.00185 0.00070 1.87916 A24 1.97300 0.00002 0.00154 -0.00137 0.00018 1.97318 A25 1.93340 0.00003 0.00177 -0.00095 0.00085 1.93424 A26 1.99656 0.00007 0.00066 -0.00048 0.00019 1.99675 A27 2.11604 0.00006 -0.00076 0.00119 0.00043 2.11647 A28 2.17037 -0.00013 0.00008 -0.00066 -0.00058 2.16978 A29 1.99903 0.00000 -0.00060 0.00100 0.00039 1.99942 A30 2.16933 -0.00006 0.00122 -0.00218 -0.00097 2.16837 A31 2.11454 0.00006 -0.00061 0.00127 0.00066 2.11520 A32 1.86185 0.00002 0.00020 -0.00091 -0.00070 1.86114 A33 1.89329 0.00027 0.00173 -0.00091 0.00082 1.89411 A34 1.91284 -0.00014 0.00056 -0.00027 0.00028 1.91312 A35 1.88137 0.00003 0.00160 -0.00221 -0.00059 1.88078 A36 1.97335 -0.00001 -0.00256 0.00425 0.00168 1.97503 A37 1.93803 -0.00013 -0.00130 -0.00017 -0.00148 1.93656 A38 1.91085 0.00017 -0.00031 0.00095 0.00065 1.91150 A39 1.91669 0.00000 0.00133 -0.00070 0.00063 1.91732 A40 1.90027 -0.00024 -0.00147 -0.00107 -0.00255 1.89772 A41 1.94214 -0.00003 -0.00215 0.00338 0.00123 1.94337 A42 1.93262 -0.00001 0.00118 -0.00169 -0.00051 1.93211 A43 1.86037 0.00011 0.00147 -0.00101 0.00046 1.86083 A44 1.91073 -0.00015 0.00017 -0.00013 0.00005 1.91079 A45 1.89329 0.00015 0.00261 -0.00271 -0.00009 1.89320 A46 1.91490 0.00040 -0.00010 0.00344 0.00333 1.91823 A47 1.93414 -0.00006 0.00035 -0.00174 -0.00140 1.93274 A48 1.94328 -0.00011 -0.00140 0.00144 0.00004 1.94332 A49 1.86646 -0.00022 -0.00157 -0.00035 -0.00192 1.86454 D1 0.00456 -0.00045 0.00500 -0.01526 -0.01026 -0.00570 D2 2.12815 0.00008 0.00159 -0.00529 -0.00371 2.12444 D3 -2.04498 0.00012 0.00258 -0.00696 -0.00440 -2.04937 D4 -2.12148 -0.00046 0.00551 -0.01490 -0.00936 -2.13084 D5 0.00210 0.00007 0.00211 -0.00493 -0.00282 -0.00071 D6 2.11216 0.00011 0.00309 -0.00660 -0.00350 2.10866 D7 2.04889 -0.00035 0.00551 -0.01261 -0.00708 2.04181 D8 -2.11071 0.00018 0.00210 -0.00264 -0.00054 -2.11125 D9 -0.00065 0.00022 0.00309 -0.00431 -0.00122 -0.00187 D10 -3.13079 0.00011 -0.00010 -0.00603 -0.00612 -3.13690 D11 0.00434 -0.00003 -0.02032 0.02295 0.00264 0.00698 D12 -1.04558 0.00041 -0.00003 -0.00646 -0.00647 -1.05204 D13 2.08955 0.00027 -0.02025 0.02251 0.00229 2.09184 D14 1.05747 0.00006 -0.00214 -0.00474 -0.00688 1.05059 D15 -2.09059 -0.00007 -0.02236 0.02423 0.00188 -2.08871 D16 -0.96904 -0.00016 -0.00298 0.00477 0.00179 -0.96725 D17 1.05342 0.00001 -0.00015 0.00128 0.00114 1.05456 D18 -3.11118 -0.00007 -0.00033 0.00034 0.00002 -3.11116 D19 -3.00950 -0.00025 -0.00296 0.00493 0.00195 -3.00755 D20 -0.98704 -0.00008 -0.00012 0.00144 0.00130 -0.98574 D21 1.13155 -0.00016 -0.00030 0.00050 0.00018 1.13172 D22 1.17951 -0.00012 -0.00121 0.00119 -0.00002 1.17949 D23 -3.08122 0.00005 0.00162 -0.00230 -0.00067 -3.08189 D24 -0.96263 -0.00003 0.00145 -0.00324 -0.00179 -0.96443 D25 -3.11464 -0.00125 -0.02738 -0.02601 -0.05341 3.11513 D26 -0.01207 0.00078 0.01187 0.00289 0.01474 0.00266 D27 1.08107 -0.00091 -0.02357 -0.03336 -0.05696 1.02411 D28 -2.09954 0.00111 0.01569 -0.00446 0.01119 -2.08836 D29 -1.01867 -0.00118 -0.02518 -0.02987 -0.05504 -1.07370 D30 2.08391 0.00084 0.01407 -0.00097 0.01310 2.09701 D31 0.96725 0.00003 -0.00092 0.00381 0.00288 0.97013 D32 -1.05574 0.00003 -0.00178 0.00490 0.00310 -1.05264 D33 3.11160 -0.00003 -0.00128 0.00291 0.00162 3.11322 D34 3.00829 0.00009 -0.00385 0.01032 0.00652 3.01481 D35 0.98529 0.00009 -0.00471 0.01141 0.00674 0.99204 D36 -1.13055 0.00003 -0.00421 0.00942 0.00526 -1.12529 D37 -1.17957 -0.00010 -0.00203 0.00434 0.00232 -1.17725 D38 3.08062 -0.00010 -0.00289 0.00543 0.00254 3.08316 D39 0.96478 -0.00016 -0.00239 0.00344 0.00106 0.96583 D40 -0.01242 0.00054 0.02904 -0.02224 0.00682 -0.00560 D41 3.12333 0.00042 0.01076 0.00394 0.01473 3.13807 D42 0.01550 -0.00084 -0.02566 0.01191 -0.01375 0.00175 D43 3.12179 0.00099 0.00986 0.03807 0.04790 -3.11349 D44 -1.02086 -0.00014 -0.00166 0.00040 -0.00126 -1.02212 D45 2.14247 -0.00004 -0.00116 -0.00174 -0.00291 2.13956 D46 1.01471 -0.00019 -0.00406 0.00252 -0.00153 1.01319 D47 -2.10514 -0.00009 -0.00357 0.00038 -0.00318 -2.10832 D48 -3.12768 -0.00010 0.00104 -0.00088 0.00016 -3.12752 D49 0.03565 0.00000 0.00153 -0.00302 -0.00149 0.03416 D50 1.04930 -0.00003 0.00180 -0.00219 -0.00037 1.04893 D51 -3.12132 -0.00010 0.00394 -0.00606 -0.00210 -3.12343 D52 -1.08813 -0.00006 0.00349 -0.00612 -0.00262 -1.09075 D53 -0.96530 0.00013 0.00375 -0.00181 0.00193 -0.96337 D54 1.14726 0.00006 0.00589 -0.00568 0.00020 1.14746 D55 -3.10273 0.00011 0.00544 -0.00574 -0.00032 -3.10305 D56 -3.13030 0.00005 -0.00108 0.00175 0.00069 -3.12961 D57 -1.01774 -0.00003 0.00107 -0.00212 -0.00104 -1.01878 D58 1.01546 0.00002 0.00061 -0.00218 -0.00156 1.01390 D59 -0.00120 0.00011 0.00224 -0.00161 0.00064 -0.00057 D60 -3.11732 0.00010 0.00157 -0.00520 -0.00362 -3.12094 D61 3.11788 0.00002 0.00172 0.00063 0.00236 3.12024 D62 0.00176 0.00000 0.00105 -0.00296 -0.00190 -0.00014 D63 1.02057 0.00029 0.00180 -0.00167 0.00013 1.02070 D64 -1.00985 -0.00005 -0.00110 0.00093 -0.00018 -1.01002 D65 3.12436 0.00011 0.00110 -0.00008 0.00102 3.12537 D66 -2.14561 0.00030 0.00248 0.00173 0.00422 -2.14139 D67 2.10715 -0.00003 -0.00042 0.00434 0.00391 2.11107 D68 -0.04183 0.00013 0.00178 0.00333 0.00511 -0.03672 D69 -1.05653 -0.00020 -0.00096 0.00237 0.00141 -1.05512 D70 1.08073 -0.00013 -0.00298 0.00675 0.00377 1.08450 D71 3.11158 -0.00014 -0.00131 0.00453 0.00322 3.11480 D72 0.95324 -0.00003 0.00100 -0.00031 0.00070 0.95394 D73 3.09049 0.00004 -0.00101 0.00406 0.00306 3.09355 D74 -1.16184 0.00003 0.00065 0.00185 0.00251 -1.15933 D75 3.12364 -0.00012 -0.00196 0.00340 0.00144 3.12508 D76 -1.02229 -0.00005 -0.00397 0.00777 0.00380 -1.01850 D77 1.00856 -0.00006 -0.00231 0.00555 0.00325 1.01181 D78 0.00708 -0.00006 -0.00220 0.00025 -0.00194 0.00514 D79 -2.08055 -0.00011 -0.00577 0.00478 -0.00099 -2.08153 D80 2.12749 0.00028 -0.00312 0.00543 0.00231 2.12981 D81 -2.11491 -0.00015 -0.00226 -0.00172 -0.00397 -2.11889 D82 2.08064 -0.00020 -0.00582 0.00280 -0.00302 2.07762 D83 0.00550 0.00018 -0.00318 0.00346 0.00028 0.00578 D84 2.10248 -0.00026 -0.00348 -0.00152 -0.00500 2.09748 D85 0.01485 -0.00031 -0.00705 0.00300 -0.00405 0.01080 D86 -2.06030 0.00008 -0.00441 0.00365 -0.00075 -2.06105 Item Value Threshold Converged? Maximum Force 0.002611 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.039708 0.001800 NO RMS Displacement 0.005195 0.001200 NO Predicted change in Energy=-1.559532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226347 -0.917755 -0.640354 2 6 0 -0.065339 0.565388 -1.056686 3 6 0 -1.577126 -0.992176 0.049554 4 8 0 -2.136666 -1.950166 0.550480 5 6 0 -1.337038 1.250342 -0.587786 6 8 0 -1.657228 2.422258 -0.668660 7 8 0 -2.180056 0.296905 0.047160 8 6 0 1.228976 1.159321 -0.408063 9 6 0 2.380203 0.262708 -0.829006 10 6 0 2.243204 -1.024208 -0.466182 11 6 0 0.965143 -1.333064 0.294720 12 6 0 0.936989 -0.426348 1.567198 13 6 0 1.099544 1.066645 1.146930 14 1 0 1.356270 2.196673 -0.726029 15 1 0 3.238611 0.660477 -1.360580 16 1 0 0.002478 -0.586481 2.117969 17 1 0 1.998207 1.499872 1.596015 18 1 0 0.251104 1.671761 1.487631 19 1 0 1.749250 -0.731129 2.233848 20 1 0 -0.247511 -1.590310 -1.503705 21 1 0 0.001497 0.685988 -2.142505 22 1 0 2.977685 -1.797019 -0.668226 23 1 0 0.869601 -2.387353 0.564049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548860 0.000000 3 C 1.518589 2.436241 0.000000 4 O 2.476545 3.633372 1.217275 0.000000 5 C 2.436605 1.518634 2.343658 3.489743 0.000000 6 O 3.633718 2.476417 3.490072 4.564455 1.217558 7 O 2.401053 2.400539 1.423116 2.303159 1.422279 8 C 2.546796 1.564839 3.565468 4.681374 2.573911 9 C 2.867610 2.474697 4.243472 5.215544 3.853763 10 C 2.477973 2.864416 3.855117 4.590671 4.243407 11 C 1.570507 2.548002 2.576711 3.172924 3.571113 12 C 2.543249 2.978753 2.990682 3.578141 3.553371 13 C 2.981646 2.542466 3.550709 4.464298 2.996651 14 H 3.494521 2.188926 4.401715 5.570130 2.858070 15 H 3.874981 3.319259 5.283092 6.273851 4.677790 16 H 2.787552 3.377845 2.634023 2.982046 3.534026 17 H 3.974281 3.488310 4.624376 5.485716 3.994386 18 H 3.385539 2.792445 3.536531 4.438249 2.647102 19 H 3.492685 3.975085 3.987990 4.406827 4.627421 20 H 1.094602 2.209083 2.130317 2.813907 3.177307 21 H 2.209154 1.094538 3.180157 4.332806 2.127750 22 H 3.322605 3.871933 4.680735 5.259780 5.282965 23 H 2.193491 3.495650 2.863162 3.037920 4.407812 6 7 8 9 10 6 O 0.000000 7 O 2.302797 0.000000 8 C 3.161186 3.545771 0.000000 9 C 4.581508 4.643791 1.518694 0.000000 10 C 5.208886 4.644791 2.408285 1.344084 0.000000 11 C 4.680532 3.551107 2.602979 2.410736 1.519146 12 C 4.454613 3.542538 2.549757 2.880879 2.489633 13 C 3.568451 3.543694 1.563121 2.488117 2.877804 14 H 3.022474 4.088097 1.092430 2.190722 3.350857 15 H 5.248987 5.610336 2.279203 1.085198 2.151498 16 H 4.424075 3.135614 3.306503 3.880639 3.448231 17 H 4.397927 4.615622 2.173482 2.749041 3.268587 18 H 2.975663 3.142567 2.193738 3.447506 3.879961 19 H 5.474714 4.612798 3.290012 3.281294 2.760443 20 H 4.334202 3.114722 3.307706 3.285389 2.756917 21 H 2.817485 3.115315 2.176933 2.750034 3.280255 22 H 6.267752 5.612360 3.444650 2.150654 1.085137 23 H 5.571067 4.095463 3.695004 3.353408 2.192334 11 12 13 14 15 11 C 0.000000 12 C 1.562731 0.000000 13 C 2.550084 1.559512 0.000000 14 H 3.695126 3.509263 2.202464 0.000000 15 H 3.447156 3.879503 3.320872 2.511127 0.000000 16 H 2.192794 1.096495 2.208913 4.203216 4.912002 17 H 3.284223 2.199395 1.094056 2.507889 3.314309 18 H 3.310871 2.208807 1.096400 2.529272 4.249729 19 H 2.176549 1.094112 2.198977 4.181785 4.132151 20 H 2.184271 3.491174 3.987459 4.185467 4.152057 21 H 3.308361 3.984260 3.488694 2.474668 3.330310 22 H 2.278781 3.322696 3.875923 4.310673 2.566461 23 H 1.092333 2.203722 3.510374 4.786903 4.313430 16 17 18 19 20 16 H 0.000000 17 H 2.933980 0.000000 18 H 2.357710 1.758881 0.000000 19 H 1.756577 2.333704 2.928337 0.000000 20 H 3.766522 4.919425 4.453966 4.323719 0.000000 21 H 4.446438 4.315761 3.769872 4.920906 2.377310 22 H 4.252075 4.117725 4.910642 3.326741 3.338060 23 H 2.531740 4.177227 4.208557 2.510994 2.481697 21 22 23 21 H 0.000000 22 H 4.146868 0.000000 23 H 4.186223 2.512174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129565 -0.776524 -0.827516 2 6 0 -0.124923 0.772329 -0.828514 3 6 0 -1.448122 -1.169286 -0.184664 4 8 0 -1.898261 -2.277955 0.038910 5 6 0 -1.444649 1.174351 -0.193730 6 8 0 -1.879611 2.286459 0.043909 7 8 0 -2.173752 0.005469 0.159824 8 6 0 1.121831 1.298033 -0.042410 9 6 0 2.343598 0.668204 -0.688192 10 6 0 2.342304 -0.675877 -0.685806 11 6 0 1.120815 -1.304941 -0.037695 12 6 0 1.037686 -0.780466 1.432047 13 6 0 1.042803 0.779036 1.429915 14 1 0 1.138982 2.390008 -0.068873 15 1 0 3.144910 1.278557 -1.091952 16 1 0 0.137987 -1.175988 1.918261 17 1 0 1.906378 1.164354 1.980123 18 1 0 0.148604 1.181697 1.920185 19 1 0 1.892970 -1.169277 1.992757 20 1 0 -0.107630 -1.191395 -1.840212 21 1 0 -0.098614 1.185897 -1.841570 22 1 0 3.143111 -1.287900 -1.087873 23 1 0 1.135632 -2.396890 -0.062600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441974 0.9022776 0.6644893 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1461205107 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563556369 A.U. after 12 cycles Convg = 0.7449D-08 -V/T = 2.0056 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 0.000534990 0.000243724 0.000626093 2 6 -0.001713425 -0.000620074 -0.001635734 3 6 -0.000566936 -0.000151642 -0.001935429 4 8 0.000149437 -0.000158235 0.000735408 5 6 0.001071304 0.000323775 0.001806105 6 8 -0.000375206 -0.000012772 -0.000742028 7 8 -0.000460185 -0.000061990 0.000278065 8 6 0.001472060 0.001141893 0.001183638 9 6 -0.000185925 -0.000414568 0.000017899 10 6 0.000272234 -0.000240956 -0.000093938 11 6 0.000071068 0.000429108 -0.000214942 12 6 -0.000101758 -0.000073398 0.000177466 13 6 -0.000108719 -0.000083991 -0.000388770 14 1 0.000044171 -0.000009367 0.000060388 15 1 -0.000077665 -0.000058164 -0.000013559 16 1 -0.000068837 0.000137751 -0.000048865 17 1 -0.000086388 0.000163563 0.000260759 18 1 0.000037607 -0.000020523 0.000065742 19 1 0.000135348 -0.000185597 -0.000050140 20 1 -0.000132064 -0.000146012 0.000152012 21 1 -0.000032380 -0.000204485 -0.000252380 22 1 -0.000012727 -0.000050209 -0.000031177 23 1 0.000133996 0.000052171 0.000043386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935429 RMS 0.000577137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001658488 RMS 0.000198051 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.06D-04 DEPred=-1.56D-04 R= 6.81D-01 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.1125D+00 3.4718D-01 Trust test= 6.81D-01 RLast= 1.16D-01 DXMaxT set to 1.26D+00 ITU= 1 0 0 1 1 1 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00505 0.00745 0.00902 0.01738 0.01843 Eigenvalues --- 0.02073 0.02213 0.02468 0.02976 0.03235 Eigenvalues --- 0.03616 0.03959 0.04242 0.04527 0.04849 Eigenvalues --- 0.05066 0.05106 0.05375 0.05629 0.05664 Eigenvalues --- 0.05876 0.06462 0.07684 0.07777 0.07884 Eigenvalues --- 0.08214 0.08666 0.09445 0.09956 0.10822 Eigenvalues --- 0.12517 0.15761 0.15946 0.16119 0.16906 Eigenvalues --- 0.19496 0.21613 0.24097 0.25012 0.25482 Eigenvalues --- 0.25970 0.27538 0.28036 0.29592 0.31062 Eigenvalues --- 0.33749 0.33867 0.34221 0.34679 0.35004 Eigenvalues --- 0.35022 0.35089 0.35115 0.35210 0.35320 Eigenvalues --- 0.35677 0.37145 0.41384 0.42938 0.45487 Eigenvalues --- 0.47852 1.01328 1.06169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.88047120D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49008 0.21214 0.16833 0.12946 Iteration 1 RMS(Cart)= 0.00317484 RMS(Int)= 0.00002508 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00002204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92692 -0.00013 0.00093 -0.00098 -0.00004 2.92688 R2 2.86972 0.00008 -0.00072 0.00036 -0.00034 2.86938 R3 2.96783 0.00016 0.00074 -0.00084 -0.00011 2.96772 R4 2.06850 -0.00003 -0.00007 -0.00005 -0.00012 2.06838 R5 2.86980 0.00009 -0.00024 0.00064 0.00037 2.87018 R6 2.95712 0.00166 0.00713 0.00239 0.00952 2.96664 R7 2.06838 0.00023 -0.00025 0.00035 0.00010 2.06848 R8 2.30032 0.00036 0.00031 -0.00015 0.00016 2.30048 R9 2.68930 0.00015 0.00179 -0.00123 0.00057 2.68987 R10 2.30085 0.00014 0.00013 -0.00006 0.00007 2.30092 R11 2.68772 0.00031 0.00087 -0.00022 0.00063 2.68835 R12 2.86992 0.00024 0.00014 -0.00023 -0.00010 2.86982 R13 2.95387 -0.00005 -0.00116 0.00087 -0.00029 2.95358 R14 2.06439 -0.00002 -0.00018 0.00002 -0.00016 2.06424 R15 2.53995 -0.00005 -0.00009 -0.00026 -0.00035 2.53960 R16 2.05073 -0.00008 -0.00003 -0.00014 -0.00017 2.05056 R17 2.87077 0.00002 -0.00056 -0.00031 -0.00087 2.86990 R18 2.05061 0.00003 -0.00008 0.00015 0.00007 2.05068 R19 2.95313 0.00005 -0.00127 0.00069 -0.00059 2.95255 R20 2.06421 -0.00005 0.00018 -0.00023 -0.00005 2.06416 R21 2.94705 0.00008 0.00084 -0.00077 0.00007 2.94712 R22 2.07207 0.00001 -0.00004 -0.00001 -0.00005 2.07202 R23 2.06757 0.00012 0.00004 0.00026 0.00031 2.06788 R24 2.06747 0.00010 0.00016 0.00008 0.00024 2.06771 R25 2.07190 -0.00002 0.00007 -0.00062 -0.00055 2.07135 A1 1.83538 -0.00009 -0.00002 0.00031 0.00033 1.83572 A2 1.91176 0.00010 0.00019 0.00090 0.00108 1.91284 A3 1.95882 0.00009 0.00169 -0.00011 0.00157 1.96039 A4 1.97292 0.00018 -0.00015 0.00014 -0.00003 1.97289 A5 1.88706 -0.00019 -0.00121 0.00016 -0.00105 1.88601 A6 1.89842 -0.00008 -0.00046 -0.00135 -0.00180 1.89662 A7 1.83574 0.00012 -0.00026 -0.00017 -0.00040 1.83534 A8 1.91560 -0.00022 -0.00168 -0.00059 -0.00226 1.91334 A9 1.95899 -0.00008 0.00051 0.00037 0.00088 1.95987 A10 1.97519 -0.00016 -0.00419 0.00198 -0.00221 1.97297 A11 1.88362 0.00012 0.00380 -0.00154 0.00225 1.88587 A12 1.89533 0.00021 0.00174 -0.00002 0.00171 1.89704 A13 2.25802 -0.00013 -0.00010 -0.00014 -0.00019 2.25783 A14 1.90890 0.00021 0.00056 -0.00035 0.00037 1.90927 A15 2.11626 -0.00008 -0.00078 0.00050 -0.00024 2.11603 A16 2.25729 -0.00002 -0.00062 0.00053 0.00002 2.25732 A17 1.90904 0.00002 0.00081 -0.00040 0.00052 1.90956 A18 2.11649 0.00001 -0.00029 -0.00008 -0.00025 2.11623 A19 1.93569 -0.00026 -0.00142 0.00058 -0.00080 1.93489 A20 1.86296 -0.00026 0.00010 -0.00162 -0.00153 1.86143 A21 1.89795 -0.00003 -0.00233 -0.00015 -0.00248 1.89547 A22 1.91362 0.00012 -0.00119 0.00055 -0.00065 1.91297 A23 1.87916 0.00009 0.00159 0.00094 0.00254 1.88170 A24 1.97318 0.00009 0.00085 0.00015 0.00101 1.97419 A25 1.93424 -0.00003 0.00082 0.00008 0.00091 1.93515 A26 1.99675 0.00017 0.00059 0.00073 0.00132 1.99807 A27 2.11647 -0.00006 -0.00087 0.00025 -0.00062 2.11585 A28 2.16978 -0.00010 0.00027 -0.00096 -0.00069 2.16909 A29 1.99942 -0.00014 -0.00071 -0.00039 -0.00110 1.99832 A30 2.16837 0.00009 0.00132 -0.00043 0.00089 2.16926 A31 2.11520 0.00004 -0.00063 0.00088 0.00025 2.11545 A32 1.86114 0.00016 0.00020 -0.00103 -0.00082 1.86032 A33 1.89411 0.00005 0.00091 0.00088 0.00179 1.89590 A34 1.91312 -0.00013 0.00012 -0.00019 -0.00007 1.91305 A35 1.88078 0.00006 0.00131 0.00010 0.00141 1.88218 A36 1.97503 -0.00010 -0.00233 0.00097 -0.00136 1.97367 A37 1.93656 -0.00002 -0.00008 -0.00071 -0.00080 1.93576 A38 1.91150 0.00013 -0.00050 0.00040 -0.00008 1.91142 A39 1.91732 -0.00003 0.00084 -0.00005 0.00079 1.91811 A40 1.89772 -0.00012 -0.00018 -0.00139 -0.00157 1.89615 A41 1.94337 -0.00007 -0.00197 0.00067 -0.00130 1.94207 A42 1.93211 0.00001 0.00107 -0.00002 0.00104 1.93315 A43 1.86083 0.00007 0.00081 0.00033 0.00114 1.86197 A44 1.91079 -0.00010 0.00026 -0.00016 0.00011 1.91090 A45 1.89320 0.00011 0.00182 0.00094 0.00277 1.89597 A46 1.91823 0.00010 -0.00162 0.00023 -0.00140 1.91683 A47 1.93274 -0.00002 0.00084 -0.00016 0.00068 1.93342 A48 1.94332 0.00002 -0.00096 0.00004 -0.00092 1.94240 A49 1.86454 -0.00010 -0.00032 -0.00087 -0.00118 1.86336 D1 -0.00570 0.00038 0.00907 -0.00073 0.00834 0.00265 D2 2.12444 0.00013 0.00303 0.00122 0.00424 2.12868 D3 -2.04937 0.00020 0.00441 0.00103 0.00543 -2.04394 D4 -2.13084 0.00016 0.00915 -0.00156 0.00760 -2.12325 D5 -0.00071 -0.00008 0.00311 0.00039 0.00350 0.00279 D6 2.10866 -0.00002 0.00449 0.00020 0.00469 2.11335 D7 2.04181 0.00014 0.00849 -0.00040 0.00809 2.04990 D8 -2.11125 -0.00010 0.00245 0.00154 0.00399 -2.10725 D9 -0.00187 -0.00004 0.00382 0.00136 0.00518 0.00331 D10 -3.13690 0.00023 -0.00184 0.00562 0.00378 -3.13312 D11 0.00698 -0.00031 -0.01373 0.00337 -0.01034 -0.00337 D12 -1.05204 0.00038 -0.00171 0.00699 0.00529 -1.04675 D13 2.09184 -0.00016 -0.01359 0.00475 -0.00883 2.08301 D14 1.05059 0.00026 -0.00320 0.00550 0.00230 1.05289 D15 -2.08871 -0.00028 -0.01509 0.00325 -0.01183 -2.10054 D16 -0.96725 -0.00013 -0.00325 -0.00107 -0.00431 -0.97155 D17 1.05456 0.00004 -0.00117 -0.00106 -0.00221 1.05235 D18 -3.11116 -0.00003 -0.00063 -0.00150 -0.00212 -3.11327 D19 -3.00755 -0.00019 -0.00326 -0.00214 -0.00542 -3.01296 D20 -0.98574 -0.00001 -0.00118 -0.00212 -0.00332 -0.98906 D21 1.13172 -0.00009 -0.00064 -0.00257 -0.00322 1.12850 D22 1.17949 -0.00001 -0.00133 -0.00150 -0.00284 1.17665 D23 -3.08189 0.00017 0.00075 -0.00149 -0.00074 -3.08262 D24 -0.96443 0.00009 0.00129 -0.00193 -0.00064 -0.96507 D25 3.11513 0.00026 0.01238 0.00001 0.01238 3.12751 D26 0.00266 -0.00032 -0.00162 -0.00214 -0.00378 -0.00111 D27 1.02411 0.00054 0.01689 -0.00027 0.01662 1.04073 D28 -2.08836 -0.00004 0.00289 -0.00242 0.00047 -2.08789 D29 -1.07370 0.00030 0.01475 -0.00042 0.01432 -1.05938 D30 2.09701 -0.00029 0.00075 -0.00257 -0.00184 2.09517 D31 0.97013 -0.00003 -0.00239 0.00002 -0.00237 0.96776 D32 -1.05264 0.00001 -0.00315 -0.00015 -0.00330 -1.05594 D33 3.11322 -0.00001 -0.00199 -0.00049 -0.00247 3.11075 D34 3.01481 -0.00012 -0.00638 0.00065 -0.00574 3.00908 D35 0.99204 -0.00008 -0.00713 0.00048 -0.00666 0.98537 D36 -1.12529 -0.00010 -0.00598 0.00014 -0.00583 -1.13112 D37 -1.17725 0.00007 -0.00307 -0.00006 -0.00313 -1.18038 D38 3.08316 0.00011 -0.00383 -0.00023 -0.00406 3.07910 D39 0.96583 0.00009 -0.00267 -0.00056 -0.00323 0.96260 D40 -0.00560 0.00012 0.01334 -0.00494 0.00841 0.00281 D41 3.13807 -0.00037 0.00259 -0.00697 -0.00436 3.13370 D42 0.00175 0.00013 -0.00720 0.00445 -0.00277 -0.00102 D43 -3.11349 -0.00039 -0.01986 0.00249 -0.01739 -3.13088 D44 -1.02212 0.00000 -0.00022 -0.00081 -0.00103 -1.02315 D45 2.13956 0.00005 0.00019 -0.00208 -0.00188 2.13768 D46 1.01319 -0.00012 -0.00208 -0.00135 -0.00343 1.00976 D47 -2.10832 -0.00006 -0.00168 -0.00261 -0.00428 -2.11260 D48 -3.12752 -0.00002 0.00069 -0.00049 0.00020 -3.12732 D49 0.03416 0.00003 0.00110 -0.00175 -0.00065 0.03351 D50 1.04893 -0.00007 0.00239 0.00068 0.00307 1.05200 D51 -3.12343 -0.00009 0.00471 0.00096 0.00567 -3.11776 D52 -1.09075 -0.00010 0.00447 0.00058 0.00505 -1.08570 D53 -0.96337 0.00020 0.00265 0.00217 0.00481 -0.95856 D54 1.14746 0.00018 0.00496 0.00245 0.00741 1.15486 D55 -3.10305 0.00018 0.00472 0.00207 0.00679 -3.09626 D56 -3.12961 0.00004 -0.00007 0.00130 0.00124 -3.12837 D57 -1.01878 0.00002 0.00225 0.00158 0.00383 -1.01495 D58 1.01390 0.00001 0.00201 0.00120 0.00322 1.01712 D59 -0.00057 0.00010 0.00076 0.00063 0.00140 0.00083 D60 -3.12094 0.00013 0.00188 -0.00289 -0.00101 -3.12195 D61 3.12024 0.00005 0.00033 0.00196 0.00229 3.12253 D62 -0.00014 0.00007 0.00144 -0.00156 -0.00012 -0.00026 D63 1.02070 0.00021 0.00152 0.00048 0.00201 1.02271 D64 -1.01002 0.00004 -0.00028 -0.00006 -0.00035 -1.01037 D65 3.12537 0.00010 0.00042 0.00013 0.00055 3.12593 D66 -2.14139 0.00019 0.00047 0.00387 0.00434 -2.13705 D67 2.11107 0.00002 -0.00134 0.00333 0.00198 2.11305 D68 -0.03672 0.00008 -0.00063 0.00352 0.00289 -0.03384 D69 -1.05512 -0.00019 -0.00038 0.00163 0.00124 -1.05388 D70 1.08450 -0.00021 -0.00262 0.00270 0.00008 1.08458 D71 3.11480 -0.00020 -0.00128 0.00227 0.00099 3.11579 D72 0.95394 0.00005 0.00101 0.00092 0.00193 0.95586 D73 3.09355 0.00003 -0.00123 0.00199 0.00077 3.09432 D74 -1.15933 0.00004 0.00011 0.00156 0.00167 -1.15766 D75 3.12508 -0.00006 -0.00107 0.00174 0.00067 3.12574 D76 -1.01850 -0.00007 -0.00330 0.00281 -0.00049 -1.01899 D77 1.01181 -0.00007 -0.00197 0.00238 0.00042 1.01222 D78 0.00514 -0.00004 -0.00166 -0.00163 -0.00329 0.00186 D79 -2.08153 -0.00010 -0.00461 -0.00259 -0.00720 -2.08874 D80 2.12981 0.00003 -0.00416 -0.00142 -0.00557 2.12423 D81 -2.11889 -0.00005 -0.00109 -0.00228 -0.00337 -2.12226 D82 2.07762 -0.00010 -0.00405 -0.00325 -0.00729 2.07033 D83 0.00578 0.00002 -0.00359 -0.00207 -0.00566 0.00012 D84 2.09748 -0.00010 -0.00153 -0.00311 -0.00464 2.09284 D85 0.01080 -0.00015 -0.00449 -0.00407 -0.00856 0.00224 D86 -2.06105 -0.00003 -0.00403 -0.00290 -0.00692 -2.06797 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.012711 0.001800 NO RMS Displacement 0.003177 0.001200 NO Predicted change in Energy=-3.761300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225414 -0.916704 -0.641935 2 6 0 -0.066500 0.566760 -1.057845 3 6 0 -1.577508 -0.994464 0.044623 4 8 0 -2.134273 -1.953341 0.547148 5 6 0 -1.335866 1.251039 -0.581060 6 8 0 -1.661796 2.420882 -0.669210 7 8 0 -2.178034 0.296046 0.053425 8 6 0 1.233102 1.160440 -0.407386 9 6 0 2.381147 0.260295 -0.829294 10 6 0 2.242705 -1.026126 -0.465954 11 6 0 0.964530 -1.331378 0.295293 12 6 0 0.936994 -0.424873 1.567555 13 6 0 1.099513 1.068117 1.147121 14 1 0 1.361721 2.197303 -0.726126 15 1 0 3.239136 0.655655 -1.363153 16 1 0 0.002455 -0.583483 2.118664 17 1 0 1.994408 1.504067 1.601380 18 1 0 0.248367 1.671272 1.483590 19 1 0 1.749934 -0.731175 2.232945 20 1 0 -0.243453 -1.590575 -1.504251 21 1 0 -0.002615 0.688987 -2.143713 22 1 0 2.974611 -1.801044 -0.669468 23 1 0 0.868287 -2.385374 0.565421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548838 0.000000 3 C 1.518410 2.436391 0.000000 4 O 2.476344 3.633538 1.217360 0.000000 5 C 2.436374 1.518832 2.343534 3.489751 0.000000 6 O 3.633650 2.476646 3.490165 4.564712 1.217593 7 O 2.401460 2.401412 1.423420 2.303350 1.422613 8 C 2.548884 1.569878 3.570358 4.684654 2.576425 9 C 2.866111 2.477324 4.243714 5.213809 3.854787 10 C 2.476803 2.867062 3.854312 4.587379 4.243218 11 C 1.570452 2.548908 2.576491 3.170623 3.567729 12 C 2.544590 2.980446 2.994408 3.579124 3.548396 13 C 2.982560 2.544173 3.554741 4.466156 2.991845 14 H 3.496158 2.192834 4.406870 5.574141 2.862418 15 H 3.872412 3.320895 5.282498 6.271334 4.679401 16 H 2.789958 3.379056 2.639476 2.985260 3.527759 17 H 3.977462 3.492472 4.628686 5.487357 3.989711 18 H 3.382299 2.788903 3.537032 4.437535 2.636128 19 H 3.493044 3.976602 3.991233 4.407115 4.622765 20 H 1.094539 2.210132 2.129334 2.813368 3.181260 21 H 2.209801 1.094592 3.178539 4.332043 2.129635 22 H 3.320086 3.873717 4.677851 5.253955 5.282351 23 H 2.193373 3.496272 2.861429 3.033538 4.404113 6 7 8 9 10 6 O 0.000000 7 O 2.302961 0.000000 8 C 3.168233 3.548996 0.000000 9 C 4.586846 4.643985 1.518643 0.000000 10 C 5.212322 4.643363 2.409108 1.343897 0.000000 11 C 4.680525 3.547212 2.602892 2.409341 1.518686 12 C 4.455911 3.537755 2.549763 2.880957 2.490290 13 C 3.571254 3.540420 1.562966 2.490256 2.880061 14 H 3.032306 4.092962 1.092347 2.191318 3.351763 15 H 5.255161 5.610859 2.278699 1.085108 2.150866 16 H 4.423594 3.129427 3.307067 3.880798 3.448899 17 H 4.400450 4.611372 2.175502 2.757664 3.276797 18 H 2.974086 3.134332 2.192361 3.448049 3.879957 19 H 5.477031 4.608082 3.288871 3.280053 2.759325 20 H 4.335986 3.119021 3.309292 3.281740 2.752752 21 H 2.815404 3.116771 2.182681 2.755685 3.286023 22 H 6.270640 5.609822 3.445567 2.151014 1.085174 23 H 5.570075 4.090504 3.694894 3.351647 2.190962 11 12 13 14 15 11 C 0.000000 12 C 1.562422 0.000000 13 C 2.549786 1.559550 0.000000 14 H 3.694949 3.509583 2.202923 0.000000 15 H 3.445660 3.880263 3.324092 2.511408 0.000000 16 H 2.193084 1.096468 2.207989 4.203951 4.912699 17 H 3.287288 2.200017 1.094186 2.509613 3.325298 18 H 3.307695 2.207958 1.096110 2.529647 4.252073 19 H 2.175224 1.094274 2.199889 4.181243 4.131941 20 H 2.182834 3.491176 3.987728 4.186894 4.146551 21 H 3.311495 3.987112 3.491134 2.479110 3.334567 22 H 2.278547 3.324155 3.879185 4.311775 2.566426 23 H 1.092309 2.202852 3.509763 4.786700 4.311401 16 17 18 19 20 16 H 0.000000 17 H 2.931437 0.000000 18 H 2.355358 1.757980 0.000000 19 H 1.757429 2.335583 2.930527 0.000000 20 H 3.768317 4.922375 4.450700 4.321897 0.000000 21 H 4.448265 4.321826 3.766326 4.923761 2.379772 22 H 4.253216 4.128112 4.911725 3.326929 3.331230 23 H 2.531608 4.179606 4.205201 2.508846 2.480165 21 22 23 21 H 0.000000 22 H 4.151810 0.000000 23 H 4.189221 2.510576 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128680 -0.776147 -0.827583 2 6 0 -0.126389 0.772686 -0.830773 3 6 0 -1.448427 -1.170448 -0.188550 4 8 0 -1.895562 -2.279796 0.038122 5 6 0 -1.443769 1.173082 -0.189644 6 8 0 -1.884674 2.284902 0.038371 7 8 0 -2.171800 0.003414 0.164867 8 6 0 1.125388 1.299754 -0.043519 9 6 0 2.344595 0.665553 -0.689738 10 6 0 2.342045 -0.678331 -0.684397 11 6 0 1.120015 -1.303116 -0.034248 12 6 0 1.037012 -0.776190 1.434296 13 6 0 1.041841 0.783344 1.429303 14 1 0 1.143718 2.391556 -0.072743 15 1 0 3.145684 1.273592 -1.097174 16 1 0 0.137069 -1.169648 1.921671 17 1 0 1.901316 1.170603 1.984797 18 1 0 0.144827 1.185685 1.914014 19 1 0 1.892990 -1.164946 1.994302 20 1 0 -0.103125 -1.193990 -1.838904 21 1 0 -0.102954 1.185777 -1.844152 22 1 0 3.140671 -1.292809 -1.087158 23 1 0 1.134309 -2.395107 -0.056409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436957 0.9019743 0.6644413 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0259551534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. SCF Done: E(RB3LYP) = -612.563595325 A.U. after 10 cycles Convg = 0.8967D-08 -V/T = 2.0056 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 0.000060282 0.000035183 0.000085690 2 6 -0.000154099 -0.000080088 0.000002114 3 6 0.000001092 0.000252193 -0.000190855 4 8 -0.000059558 -0.000205978 0.000150952 5 6 0.000159769 0.000041315 -0.000085045 6 8 0.000020763 0.000047271 -0.000042121 7 8 -0.000139982 -0.000155013 0.000087253 8 6 0.000078919 0.000180314 0.000237925 9 6 0.000078126 0.000029736 0.000017071 10 6 0.000115170 -0.000119166 -0.000005685 11 6 -0.000030071 -0.000009105 -0.000028824 12 6 -0.000024500 0.000024972 0.000053518 13 6 0.000021241 -0.000174385 -0.000373501 14 1 0.000047812 -0.000021683 0.000026201 15 1 0.000000171 0.000005905 -0.000038735 16 1 -0.000010981 -0.000007162 -0.000020787 17 1 -0.000004976 0.000052242 0.000025509 18 1 -0.000091901 0.000114882 0.000176953 19 1 0.000008752 -0.000026239 -0.000017399 20 1 -0.000029839 -0.000004145 -0.000036038 21 1 -0.000029587 -0.000010059 -0.000035353 22 1 -0.000016592 0.000022316 -0.000031609 23 1 -0.000000010 0.000006695 0.000042765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373501 RMS 0.000099185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000252691 RMS 0.000042421 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -3.90D-05 DEPred=-3.76D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 5.30D-02 DXNew= 2.1125D+00 1.5909D-01 Trust test= 1.04D+00 RLast= 5.30D-02 DXMaxT set to 1.26D+00 ITU= 1 1 0 0 1 1 1 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00499 0.00800 0.00922 0.01699 0.01864 Eigenvalues --- 0.02073 0.02226 0.02476 0.02992 0.03275 Eigenvalues --- 0.03611 0.03883 0.04283 0.04493 0.04858 Eigenvalues --- 0.05062 0.05084 0.05365 0.05627 0.05662 Eigenvalues --- 0.05864 0.06489 0.07671 0.07774 0.07897 Eigenvalues --- 0.08153 0.08634 0.09321 0.09932 0.10857 Eigenvalues --- 0.12539 0.15670 0.15915 0.16083 0.16615 Eigenvalues --- 0.19482 0.21486 0.24185 0.24926 0.25501 Eigenvalues --- 0.25969 0.27495 0.28049 0.29455 0.31255 Eigenvalues --- 0.33737 0.33861 0.34221 0.34641 0.34999 Eigenvalues --- 0.35024 0.35093 0.35120 0.35205 0.35280 Eigenvalues --- 0.35681 0.36966 0.41085 0.43040 0.45229 Eigenvalues --- 0.47947 1.01335 1.05787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.21524301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02746 -0.02638 -0.00470 0.00010 0.00353 Iteration 1 RMS(Cart)= 0.00092328 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92688 -0.00002 0.00000 -0.00011 -0.00011 2.92677 R2 2.86938 0.00005 -0.00002 0.00023 0.00021 2.86959 R3 2.96772 0.00002 0.00006 -0.00074 -0.00068 2.96704 R4 2.06838 0.00003 -0.00001 0.00012 0.00012 2.06850 R5 2.87018 -0.00007 0.00000 -0.00043 -0.00043 2.86975 R6 2.96664 0.00018 0.00044 0.00027 0.00071 2.96735 R7 2.06848 0.00003 0.00000 0.00013 0.00013 2.06861 R8 2.30048 0.00025 0.00001 0.00021 0.00022 2.30070 R9 2.68987 -0.00003 0.00005 -0.00005 -0.00001 2.68987 R10 2.30092 0.00004 0.00001 0.00000 0.00000 2.30092 R11 2.68835 0.00019 0.00004 0.00048 0.00052 2.68887 R12 2.86982 0.00008 0.00000 0.00034 0.00034 2.87016 R13 2.95358 -0.00012 -0.00003 -0.00087 -0.00090 2.95268 R14 2.06424 -0.00002 -0.00001 -0.00006 -0.00007 2.06417 R15 2.53960 0.00007 -0.00001 0.00019 0.00018 2.53978 R16 2.05056 0.00002 -0.00001 0.00006 0.00006 2.05061 R17 2.86990 0.00010 -0.00003 0.00054 0.00051 2.87041 R18 2.05068 -0.00002 0.00000 -0.00006 -0.00005 2.05063 R19 2.95255 -0.00002 -0.00004 -0.00008 -0.00012 2.95243 R20 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R21 2.94712 0.00002 0.00001 -0.00001 0.00000 2.94712 R22 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R23 2.06788 0.00000 0.00001 0.00001 0.00002 2.06790 R24 2.06771 0.00003 0.00001 0.00012 0.00013 2.06784 R25 2.07135 0.00019 0.00000 0.00078 0.00078 2.07212 A1 1.83572 -0.00001 0.00001 -0.00020 -0.00019 1.83553 A2 1.91284 0.00001 0.00003 0.00011 0.00014 1.91298 A3 1.96039 0.00000 0.00007 -0.00037 -0.00030 1.96009 A4 1.97289 0.00001 -0.00002 0.00034 0.00032 1.97322 A5 1.88601 -0.00001 -0.00001 -0.00001 -0.00002 1.88599 A6 1.89662 -0.00001 -0.00009 0.00012 0.00003 1.89666 A7 1.83534 0.00002 -0.00001 0.00024 0.00023 1.83557 A8 1.91334 -0.00001 -0.00009 0.00004 -0.00004 1.91329 A9 1.95987 -0.00001 0.00004 -0.00032 -0.00027 1.95959 A10 1.97297 -0.00001 -0.00010 -0.00016 -0.00026 1.97272 A11 1.88587 -0.00002 0.00008 -0.00046 -0.00038 1.88548 A12 1.89704 0.00003 0.00007 0.00061 0.00069 1.89773 A13 2.25783 -0.00006 0.00000 -0.00026 -0.00026 2.25757 A14 1.90927 0.00004 0.00001 0.00019 0.00020 1.90947 A15 2.11603 0.00002 -0.00001 0.00007 0.00006 2.11608 A16 2.25732 -0.00006 -0.00001 -0.00021 -0.00023 2.25709 A17 1.90956 0.00002 0.00003 0.00004 0.00007 1.90963 A18 2.11623 0.00004 0.00000 0.00017 0.00017 2.11640 A19 1.93489 -0.00007 -0.00004 -0.00027 -0.00031 1.93458 A20 1.86143 -0.00001 -0.00007 -0.00003 -0.00009 1.86133 A21 1.89547 -0.00003 -0.00012 -0.00027 -0.00039 1.89508 A22 1.91297 0.00003 -0.00003 0.00075 0.00072 1.91368 A23 1.88170 0.00002 0.00011 -0.00002 0.00010 1.88179 A24 1.97419 -0.00002 0.00004 -0.00038 -0.00034 1.97385 A25 1.93515 0.00001 0.00005 -0.00007 -0.00002 1.93513 A26 1.99807 0.00000 0.00006 0.00000 0.00006 1.99813 A27 2.11585 -0.00001 -0.00003 -0.00005 -0.00009 2.11576 A28 2.16909 0.00000 -0.00002 0.00007 0.00005 2.16914 A29 1.99832 -0.00003 -0.00004 -0.00016 -0.00020 1.99812 A30 2.16926 0.00000 0.00004 -0.00010 -0.00007 2.16919 A31 2.11545 0.00004 0.00001 0.00027 0.00027 2.11572 A32 1.86032 0.00004 -0.00004 0.00055 0.00052 1.86084 A33 1.89590 -0.00003 0.00008 -0.00043 -0.00035 1.89555 A34 1.91305 0.00000 0.00000 0.00008 0.00008 1.91313 A35 1.88218 0.00000 0.00005 -0.00001 0.00004 1.88223 A36 1.97367 -0.00001 -0.00005 0.00017 0.00011 1.97378 A37 1.93576 0.00000 -0.00004 -0.00035 -0.00039 1.93537 A38 1.91142 0.00001 0.00000 -0.00022 -0.00022 1.91120 A39 1.91811 0.00000 0.00005 -0.00032 -0.00027 1.91784 A40 1.89615 -0.00003 -0.00009 -0.00001 -0.00010 1.89605 A41 1.94207 0.00000 -0.00006 0.00021 0.00015 1.94222 A42 1.93315 0.00002 0.00004 0.00016 0.00021 1.93336 A43 1.86197 0.00001 0.00005 0.00018 0.00023 1.86220 A44 1.91090 0.00002 0.00001 0.00039 0.00040 1.91130 A45 1.89597 -0.00002 0.00011 -0.00044 -0.00034 1.89563 A46 1.91683 0.00007 -0.00003 0.00115 0.00112 1.91795 A47 1.93342 0.00001 0.00002 -0.00017 -0.00016 1.93326 A48 1.94240 -0.00003 -0.00004 -0.00011 -0.00016 1.94224 A49 1.86336 -0.00004 -0.00007 -0.00082 -0.00089 1.86247 D1 0.00265 0.00000 0.00030 -0.00109 -0.00079 0.00186 D2 2.12868 -0.00001 0.00014 -0.00112 -0.00098 2.12769 D3 -2.04394 0.00002 0.00020 -0.00052 -0.00033 -2.04427 D4 -2.12325 -0.00002 0.00030 -0.00144 -0.00114 -2.12438 D5 0.00279 -0.00002 0.00013 -0.00147 -0.00133 0.00145 D6 2.11335 0.00000 0.00019 -0.00087 -0.00068 2.11267 D7 2.04990 -0.00002 0.00034 -0.00142 -0.00108 2.04882 D8 -2.10725 -0.00002 0.00017 -0.00145 -0.00127 -2.10853 D9 0.00331 0.00000 0.00024 -0.00085 -0.00062 0.00270 D10 -3.13312 0.00002 -0.00015 0.00160 0.00145 -3.13167 D11 -0.00337 0.00000 -0.00047 0.00119 0.00073 -0.00264 D12 -1.04675 0.00004 -0.00011 0.00180 0.00168 -1.04507 D13 2.08301 0.00002 -0.00043 0.00138 0.00096 2.08396 D14 1.05289 0.00003 -0.00024 0.00215 0.00191 1.05480 D15 -2.10054 0.00001 -0.00055 0.00174 0.00118 -2.09935 D16 -0.97155 0.00000 -0.00017 0.00107 0.00090 -0.97065 D17 1.05235 0.00001 -0.00009 0.00113 0.00105 1.05340 D18 -3.11327 -0.00001 -0.00008 0.00049 0.00040 -3.11287 D19 -3.01296 -0.00001 -0.00020 0.00104 0.00085 -3.01212 D20 -0.98906 0.00000 -0.00011 0.00110 0.00099 -0.98806 D21 1.12850 -0.00002 -0.00011 0.00046 0.00035 1.12885 D22 1.17665 0.00000 -0.00012 0.00076 0.00064 1.17729 D23 -3.08262 0.00001 -0.00004 0.00082 0.00079 -3.08184 D24 -0.96507 -0.00001 -0.00003 0.00018 0.00014 -0.96492 D25 3.12751 0.00001 0.00013 0.00080 0.00092 3.12843 D26 -0.00111 0.00000 -0.00005 0.00066 0.00061 -0.00051 D27 1.04073 0.00001 0.00029 0.00068 0.00097 1.04171 D28 -2.08789 0.00000 0.00012 0.00054 0.00066 -2.08724 D29 -1.05938 0.00000 0.00021 0.00033 0.00053 -1.05885 D30 2.09517 -0.00001 0.00003 0.00019 0.00022 2.09539 D31 0.96776 0.00002 -0.00009 0.00084 0.00075 0.96851 D32 -1.05594 0.00001 -0.00013 0.00101 0.00088 -1.05506 D33 3.11075 0.00000 -0.00010 0.00080 0.00070 3.11145 D34 3.00908 0.00003 -0.00022 0.00107 0.00085 3.00993 D35 0.98537 0.00003 -0.00026 0.00124 0.00098 0.98635 D36 -1.13112 0.00002 -0.00023 0.00103 0.00080 -1.13032 D37 -1.18038 0.00001 -0.00013 0.00081 0.00068 -1.17971 D38 3.07910 0.00001 -0.00017 0.00098 0.00080 3.07990 D39 0.96260 0.00000 -0.00014 0.00077 0.00063 0.96323 D40 0.00281 0.00000 0.00046 -0.00083 -0.00037 0.00244 D41 3.13370 -0.00002 0.00017 -0.00120 -0.00103 3.13267 D42 -0.00102 0.00000 -0.00025 0.00009 -0.00016 -0.00119 D43 -3.13088 -0.00001 -0.00041 -0.00004 -0.00045 -3.13133 D44 -1.02315 0.00002 -0.00004 0.00069 0.00065 -1.02250 D45 2.13768 0.00001 -0.00009 -0.00052 -0.00062 2.13706 D46 1.00976 -0.00001 -0.00015 0.00035 0.00020 1.00996 D47 -2.11260 -0.00002 -0.00021 -0.00086 -0.00107 -2.11367 D48 -3.12732 0.00000 0.00002 0.00000 0.00003 -3.12729 D49 0.03351 -0.00001 -0.00004 -0.00121 -0.00124 0.03226 D50 1.05200 0.00000 0.00016 0.00023 0.00038 1.05238 D51 -3.11776 0.00000 0.00025 -0.00003 0.00022 -3.11754 D52 -1.08570 -0.00002 0.00022 -0.00063 -0.00041 -1.08611 D53 -0.95856 0.00001 0.00024 0.00040 0.00064 -0.95792 D54 1.15486 0.00002 0.00033 0.00015 0.00048 1.15534 D55 -3.09626 0.00000 0.00030 -0.00045 -0.00015 -3.09641 D56 -3.12837 0.00002 0.00007 0.00094 0.00101 -3.12736 D57 -1.01495 0.00003 0.00017 0.00068 0.00085 -1.01410 D58 1.01712 0.00001 0.00013 0.00008 0.00021 1.01733 D59 0.00083 0.00000 0.00005 -0.00075 -0.00071 0.00013 D60 -3.12195 0.00000 -0.00006 -0.00113 -0.00119 -3.12314 D61 3.12253 0.00002 0.00010 0.00050 0.00060 3.12313 D62 -0.00026 0.00001 0.00000 0.00012 0.00012 -0.00014 D63 1.02271 0.00001 0.00010 0.00022 0.00032 1.02303 D64 -1.01037 0.00002 0.00000 0.00045 0.00044 -1.00993 D65 3.12593 0.00003 0.00004 0.00079 0.00083 3.12675 D66 -2.13705 0.00002 0.00020 0.00058 0.00078 -2.13627 D67 2.11305 0.00003 0.00010 0.00081 0.00091 2.11396 D68 -0.03384 0.00003 0.00015 0.00115 0.00129 -0.03254 D69 -1.05388 -0.00001 0.00007 0.00009 0.00016 -1.05372 D70 1.08458 -0.00001 0.00004 -0.00001 0.00003 1.08461 D71 3.11579 -0.00002 0.00008 0.00002 0.00010 3.11588 D72 0.95586 0.00002 0.00010 0.00051 0.00061 0.95647 D73 3.09432 0.00002 0.00006 0.00042 0.00048 3.09480 D74 -1.15766 0.00001 0.00010 0.00044 0.00055 -1.15711 D75 3.12574 0.00001 0.00005 0.00048 0.00053 3.12627 D76 -1.01899 0.00001 0.00001 0.00039 0.00040 -1.01859 D77 1.01222 0.00000 0.00005 0.00042 0.00047 1.01269 D78 0.00186 -0.00002 -0.00018 -0.00072 -0.00090 0.00096 D79 -2.08874 0.00000 -0.00033 -0.00031 -0.00064 -2.08938 D80 2.12423 0.00006 -0.00023 0.00091 0.00068 2.12491 D81 -2.12226 -0.00002 -0.00021 -0.00030 -0.00051 -2.12277 D82 2.07033 0.00000 -0.00036 0.00011 -0.00025 2.07008 D83 0.00012 0.00006 -0.00026 0.00133 0.00107 0.00119 D84 2.09284 -0.00004 -0.00026 -0.00076 -0.00103 2.09181 D85 0.00224 -0.00003 -0.00042 -0.00035 -0.00077 0.00147 D86 -2.06797 0.00004 -0.00032 0.00087 0.00055 -2.06742 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005335 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-9.723581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225469 -0.916694 -0.641479 2 6 0 -0.066400 0.566523 -1.057993 3 6 0 -1.577457 -0.993631 0.045631 4 8 0 -2.133622 -1.952059 0.549956 5 6 0 -1.335635 1.251227 -0.582195 6 8 0 -1.661423 2.420984 -0.672033 7 8 0 -2.178140 0.296807 0.053326 8 6 0 1.233132 1.160658 -0.406905 9 6 0 2.381636 0.260770 -0.828754 10 6 0 2.243117 -1.026015 -0.466374 11 6 0 0.964662 -1.331525 0.294838 12 6 0 0.937011 -0.425474 1.567344 13 6 0 1.098701 1.067636 1.147011 14 1 0 1.362183 2.197614 -0.725037 15 1 0 3.239374 0.656435 -1.362851 16 1 0 0.002556 -0.584823 2.118368 17 1 0 1.993256 1.504028 1.601687 18 1 0 0.247302 1.670569 1.484570 19 1 0 1.750275 -0.731703 2.232390 20 1 0 -0.244242 -1.590642 -1.503797 21 1 0 -0.002596 0.688005 -2.144018 22 1 0 2.974780 -1.800846 -0.670942 23 1 0 0.868452 -2.385513 0.565027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548780 0.000000 3 C 1.518522 2.436259 0.000000 4 O 2.476397 3.633478 1.217476 0.000000 5 C 2.436364 1.518605 2.343509 3.489927 0.000000 6 O 3.633593 2.476306 3.490228 4.565056 1.217596 7 O 2.401720 2.401503 1.423415 2.303481 1.422890 8 C 2.549105 1.570254 3.570036 4.683975 2.576334 9 C 2.866792 2.477684 4.244112 5.213925 3.854855 10 C 2.477202 2.867065 3.854864 4.587628 4.243432 11 C 1.570091 2.548691 2.576556 3.170096 3.568076 12 C 2.543925 2.980484 2.993486 3.576916 3.549192 13 C 2.981558 2.543741 3.552981 4.463513 2.991630 14 H 3.496647 2.193666 4.406751 5.573693 2.862565 15 H 3.873016 3.321019 5.282840 6.271536 4.679093 16 H 2.789065 3.379293 2.638143 2.982031 3.529147 17 H 3.976736 3.492133 4.627051 5.484688 3.989332 18 H 3.381942 2.789616 3.535287 4.434607 2.636865 19 H 3.492407 3.976470 3.990528 4.405055 4.623499 20 H 1.094601 2.209916 2.129462 2.813944 3.180678 21 H 2.209606 1.094659 3.178466 4.332286 2.129203 22 H 3.320269 3.873373 4.678454 5.254448 5.282301 23 H 2.193114 3.496092 2.861743 3.033242 4.404543 6 7 8 9 10 6 O 0.000000 7 O 2.303317 0.000000 8 C 3.168148 3.548919 0.000000 9 C 4.586656 4.644450 1.518821 0.000000 10 C 5.212440 4.644077 2.409386 1.343995 0.000000 11 C 4.681078 3.547816 2.602978 2.409498 1.518956 12 C 4.457465 3.538093 2.549737 2.880826 2.490496 13 C 3.571940 3.539492 1.562491 2.490101 2.880290 14 H 3.032309 4.093018 1.092310 2.191211 3.351825 15 H 5.254395 5.611091 2.278833 1.085138 2.151009 16 H 4.426064 3.130032 3.307268 3.880796 3.449007 17 H 4.400828 4.610352 2.174886 2.757458 3.277258 18 H 2.976120 3.133440 2.193068 3.448824 3.880854 19 H 5.478575 4.608535 3.288516 3.279363 2.759137 20 H 4.335133 3.118823 3.309903 3.283085 2.753544 21 H 2.814545 3.116784 2.183572 2.756268 3.285663 22 H 6.270425 5.610463 3.445803 2.151042 1.085146 23 H 5.570727 4.091259 3.694993 3.351890 2.191284 11 12 13 14 15 11 C 0.000000 12 C 1.562359 0.000000 13 C 2.549537 1.559551 0.000000 14 H 3.694995 3.509469 2.202461 0.000000 15 H 3.445902 3.880393 3.324300 2.511152 0.000000 16 H 2.192823 1.096460 2.208096 4.204223 4.912901 17 H 3.287282 2.199956 1.094256 2.508577 3.325614 18 H 3.307966 2.208154 1.096520 2.530435 4.253090 19 H 2.175105 1.094285 2.200049 4.180656 4.131598 20 H 2.182585 3.490685 3.987069 4.187834 4.147867 21 H 3.310908 3.987092 3.491109 2.480937 3.334905 22 H 2.278940 3.324767 3.879795 4.311737 2.566511 23 H 1.092314 2.202521 3.509410 4.786762 4.311779 16 17 18 19 20 16 H 0.000000 17 H 2.931406 0.000000 18 H 2.355503 1.757785 0.000000 19 H 1.757582 2.335662 2.930712 0.000000 20 H 3.767314 4.922134 4.450556 4.321453 0.000000 21 H 4.448376 4.321993 3.767563 4.923522 2.379182 22 H 4.253596 4.129216 4.912850 3.327434 3.331656 23 H 2.530836 4.179519 4.205139 2.508545 2.479907 21 22 23 21 H 0.000000 22 H 4.150795 0.000000 23 H 4.188575 2.511190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128245 -0.775545 -0.828117 2 6 0 -0.126698 0.773233 -0.830121 3 6 0 -1.447803 -1.170723 -0.188969 4 8 0 -1.893719 -2.280590 0.038187 5 6 0 -1.444332 1.172784 -0.189525 6 8 0 -1.885811 2.284459 0.038101 7 8 0 -2.172087 0.002509 0.164658 8 6 0 1.124572 1.300362 -0.041352 9 6 0 2.344666 0.667918 -0.688039 10 6 0 2.342836 -0.676073 -0.685311 11 6 0 1.120835 -1.302609 -0.036164 12 6 0 1.037271 -0.777982 1.433105 13 6 0 1.040353 0.781563 1.430087 14 1 0 1.142703 2.392179 -0.068672 15 1 0 3.145165 1.277239 -1.094798 16 1 0 0.137650 -1.173220 1.919617 17 1 0 1.899158 1.168944 1.986670 18 1 0 0.142839 1.182275 1.916147 19 1 0 1.893710 -1.166704 1.992450 20 1 0 -0.103036 -1.192323 -1.839952 21 1 0 -0.103385 1.186857 -1.843359 22 1 0 3.141596 -1.289264 -1.089688 23 1 0 1.135804 -2.394569 -0.059555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436993 0.9020368 0.6644260 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0235698589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. SCF Done: E(RB3LYP) = -612.563596251 A.U. after 8 cycles Convg = 0.8737D-08 -V/T = 2.0056 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 -0.000014583 0.000057163 -0.000081369 2 6 -0.000022357 -0.000002876 -0.000069378 3 6 -0.000011686 0.000108506 -0.000036435 4 8 -0.000019741 -0.000076054 0.000050515 5 6 0.000050584 0.000062450 -0.000060250 6 8 -0.000013711 0.000000227 0.000002964 7 8 -0.000036779 -0.000117579 0.000010877 8 6 0.000011512 0.000017751 0.000068400 9 6 -0.000029770 -0.000056589 -0.000015435 10 6 -0.000032861 0.000019199 0.000013937 11 6 0.000095334 -0.000070212 0.000063175 12 6 0.000011549 0.000018055 0.000016910 13 6 -0.000012627 0.000022857 0.000036964 14 1 -0.000021799 -0.000010915 -0.000020995 15 1 -0.000006746 0.000000280 -0.000009950 16 1 0.000006797 0.000010738 0.000001741 17 1 -0.000009948 0.000015930 0.000030312 18 1 0.000056257 -0.000029344 -0.000007586 19 1 -0.000006413 0.000003264 -0.000004800 20 1 -0.000047865 0.000010134 -0.000014676 21 1 0.000043560 0.000021563 0.000015474 22 1 -0.000009337 0.000001349 0.000000029 23 1 0.000020630 -0.000005895 0.000009577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117579 RMS 0.000039470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130191 RMS 0.000022652 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -9.26D-07 DEPred=-9.72D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 7.94D-03 DXMaxT set to 1.26D+00 ITU= 0 1 1 0 0 1 1 1 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00460 0.00729 0.00934 0.01530 0.01873 Eigenvalues --- 0.02073 0.02253 0.02491 0.02995 0.03354 Eigenvalues --- 0.03604 0.04100 0.04308 0.04720 0.04845 Eigenvalues --- 0.04930 0.05087 0.05317 0.05602 0.05698 Eigenvalues --- 0.05932 0.06563 0.07706 0.07763 0.07897 Eigenvalues --- 0.08455 0.08517 0.09010 0.10507 0.10990 Eigenvalues --- 0.12684 0.15838 0.15994 0.16204 0.17974 Eigenvalues --- 0.19425 0.21167 0.23883 0.24972 0.25589 Eigenvalues --- 0.25796 0.27466 0.28359 0.29408 0.32574 Eigenvalues --- 0.33731 0.33893 0.34216 0.34557 0.35005 Eigenvalues --- 0.35052 0.35086 0.35102 0.35248 0.35383 Eigenvalues --- 0.35672 0.37160 0.40597 0.43071 0.44513 Eigenvalues --- 0.48181 1.01332 1.03797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.89237690D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89493 0.15636 -0.02811 -0.01281 -0.01037 Iteration 1 RMS(Cart)= 0.00063743 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92677 0.00001 -0.00003 -0.00013 -0.00016 2.92662 R2 2.86959 0.00001 -0.00003 0.00004 0.00001 2.86960 R3 2.96704 0.00013 0.00015 0.00055 0.00070 2.96774 R4 2.06850 0.00001 -0.00002 0.00005 0.00003 2.06853 R5 2.86975 0.00001 0.00006 -0.00002 0.00004 2.86978 R6 2.96735 0.00003 0.00035 -0.00024 0.00012 2.96747 R7 2.06861 -0.00001 0.00000 0.00002 0.00002 2.06862 R8 2.30070 0.00009 -0.00002 0.00014 0.00012 2.30082 R9 2.68987 -0.00006 0.00000 -0.00024 -0.00024 2.68962 R10 2.30092 0.00000 0.00000 -0.00001 -0.00001 2.30092 R11 2.68887 0.00009 -0.00003 0.00028 0.00025 2.68913 R12 2.87016 0.00000 -0.00004 0.00007 0.00003 2.87018 R13 2.95268 0.00005 0.00009 -0.00012 -0.00003 2.95265 R14 2.06417 -0.00001 0.00000 -0.00005 -0.00004 2.06412 R15 2.53978 -0.00003 -0.00002 0.00002 -0.00001 2.53977 R16 2.05061 0.00000 -0.00002 0.00004 0.00002 2.05063 R17 2.87041 -0.00006 -0.00007 -0.00008 -0.00016 2.87025 R18 2.05063 -0.00001 0.00001 -0.00004 -0.00003 2.05060 R19 2.95243 0.00004 0.00001 0.00009 0.00009 2.95252 R20 2.06417 0.00001 -0.00001 0.00001 0.00000 2.06417 R21 2.94712 0.00001 -0.00002 -0.00009 -0.00010 2.94702 R22 2.07201 -0.00001 0.00000 -0.00002 -0.00003 2.07198 R23 2.06790 -0.00001 0.00002 -0.00002 0.00000 2.06790 R24 2.06784 0.00001 0.00000 0.00006 0.00006 2.06790 R25 2.07212 -0.00006 -0.00009 0.00001 -0.00008 2.07204 A1 1.83553 0.00001 0.00005 0.00007 0.00012 1.83565 A2 1.91298 -0.00001 0.00003 0.00005 0.00009 1.91307 A3 1.96009 0.00001 0.00007 -0.00007 0.00000 1.96010 A4 1.97322 0.00001 -0.00006 0.00003 -0.00003 1.97319 A5 1.88599 -0.00002 0.00005 -0.00024 -0.00019 1.88580 A6 1.89666 0.00001 -0.00013 0.00015 0.00001 1.89667 A7 1.83557 -0.00001 -0.00004 -0.00003 -0.00007 1.83550 A8 1.91329 -0.00001 -0.00007 0.00000 -0.00007 1.91323 A9 1.95959 0.00002 0.00008 0.00010 0.00018 1.95977 A10 1.97272 0.00002 0.00004 0.00039 0.00043 1.97314 A11 1.88548 0.00000 0.00001 -0.00016 -0.00015 1.88533 A12 1.89773 -0.00002 -0.00002 -0.00028 -0.00030 1.89743 A13 2.25757 -0.00002 0.00003 -0.00015 -0.00012 2.25744 A14 1.90947 0.00001 -0.00002 0.00001 -0.00002 1.90945 A15 2.11608 0.00001 0.00001 0.00013 0.00013 2.11622 A16 2.25709 0.00002 0.00003 0.00004 0.00007 2.25716 A17 1.90963 -0.00001 0.00000 -0.00003 -0.00003 1.90960 A18 2.11640 -0.00001 -0.00001 -0.00002 -0.00004 2.11636 A19 1.93458 0.00000 0.00002 -0.00003 0.00000 1.93458 A20 1.86133 -0.00004 -0.00010 -0.00039 -0.00049 1.86084 A21 1.89508 0.00006 -0.00006 0.00032 0.00026 1.89535 A22 1.91368 -0.00003 -0.00007 -0.00014 -0.00021 1.91348 A23 1.88179 -0.00001 0.00011 0.00015 0.00026 1.88206 A24 1.97385 0.00002 0.00007 -0.00006 0.00001 1.97386 A25 1.93513 0.00000 0.00005 0.00012 0.00017 1.93530 A26 1.99813 0.00001 0.00007 0.00007 0.00014 1.99827 A27 2.11576 -0.00001 -0.00001 -0.00003 -0.00004 2.11572 A28 2.16914 0.00000 -0.00006 -0.00003 -0.00009 2.16905 A29 1.99812 0.00001 -0.00002 -0.00002 -0.00005 1.99807 A30 2.16919 0.00000 0.00001 -0.00006 -0.00005 2.16914 A31 2.11572 -0.00001 0.00001 0.00010 0.00011 2.11583 A32 1.86084 -0.00004 -0.00013 -0.00025 -0.00038 1.86045 A33 1.89555 0.00003 0.00013 -0.00002 0.00012 1.89566 A34 1.91313 0.00001 -0.00002 0.00023 0.00021 1.91334 A35 1.88223 0.00000 0.00003 0.00001 0.00004 1.88227 A36 1.97378 0.00000 0.00001 0.00008 0.00009 1.97387 A37 1.93537 0.00000 -0.00001 -0.00007 -0.00008 1.93529 A38 1.91120 0.00001 0.00004 0.00005 0.00009 1.91129 A39 1.91784 0.00001 0.00008 -0.00007 0.00001 1.91784 A40 1.89605 -0.00001 -0.00014 -0.00003 -0.00016 1.89589 A41 1.94222 -0.00001 -0.00002 -0.00004 -0.00006 1.94216 A42 1.93336 0.00000 0.00000 0.00007 0.00008 1.93343 A43 1.86220 0.00000 0.00003 0.00002 0.00004 1.86224 A44 1.91130 -0.00002 -0.00003 0.00003 0.00000 1.91130 A45 1.89563 0.00002 0.00014 0.00016 0.00030 1.89593 A46 1.91795 0.00000 -0.00010 0.00005 -0.00005 1.91790 A47 1.93326 0.00000 0.00001 0.00013 0.00014 1.93340 A48 1.94224 0.00001 -0.00001 -0.00008 -0.00009 1.94216 A49 1.86247 -0.00001 0.00000 -0.00030 -0.00030 1.86217 D1 0.00186 -0.00001 0.00023 -0.00100 -0.00077 0.00109 D2 2.12769 0.00000 0.00022 -0.00055 -0.00034 2.12735 D3 -2.04427 -0.00001 0.00020 -0.00084 -0.00064 -2.04491 D4 -2.12438 -0.00002 0.00025 -0.00110 -0.00085 -2.12524 D5 0.00145 -0.00001 0.00024 -0.00066 -0.00042 0.00103 D6 2.11267 -0.00002 0.00022 -0.00094 -0.00072 2.11195 D7 2.04882 -0.00003 0.00035 -0.00128 -0.00093 2.04789 D8 -2.10853 -0.00001 0.00034 -0.00084 -0.00050 -2.10902 D9 0.00270 -0.00003 0.00032 -0.00112 -0.00080 0.00190 D10 -3.13167 0.00001 -0.00036 0.00209 0.00173 -3.12995 D11 -0.00264 0.00001 -0.00019 0.00143 0.00124 -0.00140 D12 -1.04507 0.00001 -0.00032 0.00221 0.00189 -1.04318 D13 2.08396 0.00001 -0.00015 0.00156 0.00140 2.08537 D14 1.05480 0.00001 -0.00049 0.00225 0.00176 1.05656 D15 -2.09935 0.00001 -0.00033 0.00159 0.00127 -2.09809 D16 -0.97065 -0.00002 -0.00025 0.00032 0.00007 -0.97059 D17 1.05340 -0.00002 -0.00022 0.00019 -0.00003 1.05337 D18 -3.11287 0.00000 -0.00017 0.00024 0.00007 -3.11280 D19 -3.01212 -0.00003 -0.00030 0.00017 -0.00012 -3.01224 D20 -0.98806 -0.00003 -0.00027 0.00005 -0.00022 -0.98828 D21 1.12885 -0.00001 -0.00021 0.00010 -0.00011 1.12873 D22 1.17729 -0.00001 -0.00022 0.00036 0.00013 1.17743 D23 -3.08184 -0.00001 -0.00020 0.00023 0.00004 -3.08180 D24 -0.96492 0.00001 -0.00014 0.00028 0.00014 -0.96478 D25 3.12843 0.00000 -0.00013 0.00037 0.00025 3.12868 D26 -0.00051 0.00000 -0.00019 0.00026 0.00007 -0.00044 D27 1.04171 0.00000 -0.00004 0.00018 0.00013 1.04184 D28 -2.08724 0.00001 -0.00011 0.00007 -0.00004 -2.08728 D29 -1.05885 0.00001 -0.00005 0.00039 0.00034 -1.05851 D30 2.09539 0.00002 -0.00012 0.00028 0.00016 2.09556 D31 0.96851 0.00001 -0.00014 0.00064 0.00050 0.96901 D32 -1.05506 0.00001 -0.00018 0.00050 0.00032 -1.05474 D33 3.11145 -0.00001 -0.00016 0.00024 0.00008 3.11153 D34 3.00993 0.00001 -0.00020 0.00084 0.00064 3.01056 D35 0.98635 0.00001 -0.00025 0.00071 0.00046 0.98681 D36 -1.13032 -0.00001 -0.00023 0.00044 0.00022 -1.13010 D37 -1.17971 0.00001 -0.00018 0.00069 0.00051 -1.17919 D38 3.07990 0.00001 -0.00022 0.00056 0.00033 3.08023 D39 0.96323 -0.00001 -0.00020 0.00030 0.00009 0.96333 D40 0.00244 -0.00001 0.00007 -0.00133 -0.00126 0.00118 D41 3.13267 -0.00001 0.00023 -0.00193 -0.00170 3.13097 D42 -0.00119 0.00001 0.00008 0.00066 0.00074 -0.00045 D43 -3.13133 0.00001 0.00002 0.00056 0.00057 -3.13076 D44 -1.02250 -0.00005 -0.00011 -0.00035 -0.00047 -1.02296 D45 2.13706 -0.00004 -0.00011 -0.00089 -0.00100 2.13606 D46 1.00996 0.00000 -0.00018 -0.00010 -0.00028 1.00968 D47 -2.11367 0.00001 -0.00018 -0.00064 -0.00082 -2.11449 D48 -3.12729 0.00000 0.00000 0.00012 0.00012 -3.12717 D49 0.03226 0.00001 0.00000 -0.00042 -0.00042 0.03185 D50 1.05238 -0.00001 0.00014 0.00021 0.00035 1.05273 D51 -3.11754 0.00000 0.00022 0.00049 0.00070 -3.11683 D52 -1.08611 0.00000 0.00023 0.00025 0.00049 -1.08562 D53 -0.95792 0.00001 0.00023 0.00042 0.00065 -0.95727 D54 1.15534 0.00001 0.00031 0.00070 0.00101 1.15635 D55 -3.09641 0.00001 0.00033 0.00046 0.00079 -3.09562 D56 -3.12736 -0.00001 0.00004 0.00032 0.00036 -3.12700 D57 -1.01410 0.00000 0.00012 0.00059 0.00071 -1.01338 D58 1.01733 0.00000 0.00014 0.00036 0.00050 1.01783 D59 0.00013 0.00001 0.00011 -0.00009 0.00001 0.00014 D60 -3.12314 0.00001 -0.00009 -0.00049 -0.00057 -3.12371 D61 3.12313 0.00000 0.00010 0.00047 0.00057 3.12370 D62 -0.00014 0.00000 -0.00009 0.00007 -0.00002 -0.00015 D63 1.02303 0.00001 0.00007 0.00001 0.00008 1.02311 D64 -1.00993 0.00000 -0.00003 0.00015 0.00012 -1.00981 D65 3.12675 0.00000 -0.00004 0.00018 0.00014 3.12689 D66 -2.13627 0.00002 0.00025 0.00039 0.00064 -2.13563 D67 2.11396 0.00000 0.00015 0.00053 0.00068 2.11464 D68 -0.03254 0.00000 0.00015 0.00055 0.00070 -0.03184 D69 -1.05372 0.00002 0.00015 0.00051 0.00065 -1.05307 D70 1.08461 0.00002 0.00020 0.00044 0.00064 1.08525 D71 3.11588 0.00002 0.00020 0.00040 0.00060 3.11649 D72 0.95647 -0.00001 0.00007 0.00021 0.00028 0.95675 D73 3.09480 -0.00001 0.00013 0.00014 0.00027 3.09507 D74 -1.15711 -0.00001 0.00013 0.00010 0.00023 -1.15688 D75 3.12627 -0.00001 0.00009 0.00027 0.00036 3.12664 D76 -1.01859 -0.00001 0.00015 0.00021 0.00035 -1.01824 D77 1.01269 -0.00001 0.00015 0.00017 0.00032 1.01301 D78 0.00096 0.00001 -0.00015 -0.00039 -0.00054 0.00042 D79 -2.08938 0.00000 -0.00031 -0.00069 -0.00100 -2.09037 D80 2.12491 0.00001 -0.00031 -0.00035 -0.00066 2.12425 D81 -2.12277 0.00000 -0.00027 -0.00030 -0.00057 -2.12333 D82 2.07008 -0.00001 -0.00043 -0.00060 -0.00103 2.06906 D83 0.00119 0.00000 -0.00042 -0.00027 -0.00069 0.00050 D84 2.09181 0.00001 -0.00029 -0.00034 -0.00063 2.09118 D85 0.00147 -0.00001 -0.00045 -0.00064 -0.00109 0.00038 D86 -2.06742 0.00001 -0.00045 -0.00031 -0.00075 -2.06817 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-3.479410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225525 -0.916392 -0.641476 2 6 0 -0.066211 0.566716 -1.057979 3 6 0 -1.577547 -0.993290 0.045584 4 8 0 -2.132988 -1.951505 0.551264 5 6 0 -1.335912 1.251318 -0.583217 6 8 0 -1.661932 2.420969 -0.673549 7 8 0 -2.178818 0.296740 0.051834 8 6 0 1.233177 1.160731 -0.406346 9 6 0 2.381390 0.260683 -0.828698 10 6 0 2.242929 -1.026157 -0.466507 11 6 0 0.964777 -1.331652 0.295054 12 6 0 0.937512 -0.425673 1.567680 13 6 0 1.098678 1.067488 1.147536 14 1 0 1.362239 2.197659 -0.724492 15 1 0 3.238780 0.656212 -1.363475 16 1 0 0.003351 -0.585248 2.119109 17 1 0 1.992784 1.504434 1.602639 18 1 0 0.246972 1.669948 1.485025 19 1 0 1.751162 -0.731936 2.232238 20 1 0 -0.244509 -1.590347 -1.503805 21 1 0 -0.001658 0.688307 -2.143956 22 1 0 2.974261 -1.801045 -0.671958 23 1 0 0.868542 -2.385631 0.565264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548698 0.000000 3 C 1.518528 2.436310 0.000000 4 O 2.476389 3.633548 1.217540 0.000000 5 C 2.436252 1.518624 2.343511 3.490051 0.000000 6 O 3.633493 2.476362 3.490192 4.565150 1.217593 7 O 2.401608 2.401599 1.423287 2.303506 1.423024 8 C 2.549027 1.570315 3.569905 4.683386 2.576763 9 C 2.866455 2.477292 4.243819 5.213222 3.854861 10 C 2.477080 2.866917 3.854783 4.587023 4.243656 11 C 1.570461 2.549006 2.576846 3.169544 3.568790 12 C 2.544372 2.981003 2.994076 3.576204 3.550650 13 C 2.981586 2.544019 3.552926 4.462457 2.992746 14 H 3.496456 2.193549 4.406531 5.573126 2.862785 15 H 3.872438 3.320286 5.282358 6.270750 4.678756 16 H 2.789779 3.380199 2.639175 2.981399 3.531171 17 H 3.977103 3.492515 4.627128 5.483694 3.990269 18 H 3.381482 2.789637 3.534643 4.432950 2.637878 19 H 3.492785 3.976791 3.991249 4.404502 4.624944 20 H 1.094617 2.209857 2.129336 2.814267 3.180204 21 H 2.209666 1.094668 3.178881 4.333058 2.129113 22 H 3.319966 3.872954 4.678279 5.253847 5.282271 23 H 2.193596 3.496431 2.862172 3.032795 4.405227 6 7 8 9 10 6 O 0.000000 7 O 2.303410 0.000000 8 C 3.168794 3.549383 0.000000 9 C 4.586868 4.644581 1.518835 0.000000 10 C 5.212819 4.644414 2.409502 1.343991 0.000000 11 C 4.681875 3.548663 2.603070 2.409386 1.518873 12 C 4.459102 3.539942 2.549682 2.880711 2.490504 13 C 3.573406 3.540705 1.562477 2.490338 2.880590 14 H 3.032833 4.093319 1.092288 2.191211 3.351889 15 H 5.254269 5.610943 2.278832 1.085148 2.150961 16 H 4.428256 3.132634 3.307392 3.880751 3.448988 17 H 4.402047 4.611484 2.175122 2.758502 3.278389 18 H 2.977816 3.134357 2.192987 3.448925 3.880890 19 H 5.480294 4.610540 3.288256 3.278995 2.758918 20 H 4.334635 3.118118 3.310045 3.282899 2.753478 21 H 2.814378 3.116864 2.183412 2.755301 3.285026 22 H 6.270542 5.610598 3.445873 2.150997 1.085130 23 H 5.571477 4.092081 3.695087 3.351838 2.191269 11 12 13 14 15 11 C 0.000000 12 C 1.562408 0.000000 13 C 2.549613 1.559495 0.000000 14 H 3.695062 3.509461 2.202552 0.000000 15 H 3.445781 3.880461 3.324810 2.511128 0.000000 16 H 2.192860 1.096446 2.207993 4.204428 4.913004 17 H 3.287851 2.200031 1.094288 2.508722 3.327134 18 H 3.307700 2.208010 1.096477 2.530665 4.253532 19 H 2.175027 1.094285 2.200055 4.180435 4.131479 20 H 2.182931 3.491083 3.987210 4.187834 4.147290 21 H 3.311042 3.987384 3.491194 2.480572 3.333259 22 H 2.278918 3.325052 3.880316 4.311730 2.566374 23 H 1.092313 2.202505 3.509421 4.786831 4.311713 16 17 18 19 20 16 H 0.000000 17 H 2.931101 0.000000 18 H 2.355276 1.757580 0.000000 19 H 1.757600 2.335836 2.930864 0.000000 20 H 3.767912 4.922717 4.450189 4.321757 0.000000 21 H 4.449235 4.322133 3.767617 4.923468 2.379293 22 H 4.253766 4.130773 4.913093 3.327660 3.331193 23 H 2.530685 4.180033 4.204763 2.508491 2.480404 21 22 23 21 H 0.000000 22 H 4.149669 0.000000 23 H 4.188820 2.511277 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127964 -0.774904 -0.828401 2 6 0 -0.127217 0.773794 -0.829458 3 6 0 -1.447129 -1.171330 -0.189200 4 8 0 -1.891497 -2.281728 0.038742 5 6 0 -1.445438 1.172180 -0.189302 6 8 0 -1.887849 2.283420 0.038625 7 8 0 -2.172704 0.001124 0.163842 8 6 0 1.123779 1.301006 -0.040189 9 6 0 2.343850 0.669747 -0.688109 10 6 0 2.342994 -0.674242 -0.686416 11 6 0 1.121894 -1.302061 -0.037006 12 6 0 1.038745 -0.778471 1.432707 13 6 0 1.040243 0.781023 1.430856 14 1 0 1.141173 2.392830 -0.066852 15 1 0 3.143480 1.279882 -1.095385 16 1 0 0.139842 -1.174918 1.919532 17 1 0 1.898437 1.169012 1.988022 18 1 0 0.142321 1.180355 1.917200 19 1 0 1.895965 -1.166820 1.991113 20 1 0 -0.102941 -1.191058 -1.840515 21 1 0 -0.103709 1.188234 -1.842367 22 1 0 3.141720 -1.286490 -1.092245 23 1 0 1.137575 -2.393997 -0.061060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435840 0.9019109 0.6643776 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9905866224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. SCF Done: E(RB3LYP) = -612.563596574 A.U. after 9 cycles Convg = 0.3692D-08 -V/T = 2.0056 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 0.000035597 -0.000053209 0.000017556 2 6 -0.000040153 0.000011933 -0.000041020 3 6 0.000022546 0.000042976 0.000030365 4 8 -0.000012532 -0.000014294 -0.000006050 5 6 0.000042035 0.000056225 -0.000044319 6 8 -0.000008108 -0.000019999 0.000007955 7 8 -0.000032947 -0.000051840 0.000014509 8 6 -0.000001660 -0.000007958 0.000040723 9 6 0.000022476 -0.000024997 -0.000015916 10 6 -0.000023400 0.000040462 0.000001025 11 6 -0.000002965 -0.000008786 -0.000006371 12 6 -0.000007496 -0.000013407 -0.000009542 13 6 -0.000007730 0.000035489 0.000018411 14 1 -0.000005100 0.000007068 -0.000008393 15 1 -0.000005080 0.000004411 0.000003672 16 1 0.000000387 0.000001400 0.000003960 17 1 -0.000001915 -0.000009029 -0.000006020 18 1 0.000017067 -0.000012493 -0.000010142 19 1 -0.000005499 0.000007894 -0.000001128 20 1 -0.000021902 0.000009527 -0.000008083 21 1 0.000036144 0.000004994 0.000019268 22 1 0.000002326 -0.000005795 0.000009935 23 1 -0.000002091 -0.000000573 -0.000010394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056225 RMS 0.000022167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051367 RMS 0.000008051 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.23D-07 DEPred=-3.48D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 6.62D-03 DXMaxT set to 1.26D+00 ITU= 0 0 1 1 0 0 1 1 1 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00420 0.00627 0.01006 0.01625 0.01935 Eigenvalues --- 0.02074 0.02303 0.02488 0.03005 0.03364 Eigenvalues --- 0.03629 0.04064 0.04306 0.04758 0.04792 Eigenvalues --- 0.04946 0.05116 0.05302 0.05587 0.05692 Eigenvalues --- 0.05998 0.06588 0.07706 0.07794 0.07897 Eigenvalues --- 0.08391 0.08468 0.09134 0.10410 0.11027 Eigenvalues --- 0.12669 0.15914 0.16003 0.16190 0.17993 Eigenvalues --- 0.19664 0.21547 0.24027 0.24925 0.25574 Eigenvalues --- 0.25852 0.27452 0.28330 0.29811 0.32760 Eigenvalues --- 0.33829 0.33881 0.34222 0.34658 0.35030 Eigenvalues --- 0.35069 0.35073 0.35152 0.35222 0.35390 Eigenvalues --- 0.35680 0.37225 0.40201 0.42927 0.43504 Eigenvalues --- 0.48155 1.01252 1.03862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.69833590D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13199 -0.08235 -0.06697 0.01435 0.00298 Iteration 1 RMS(Cart)= 0.00038410 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92662 0.00003 -0.00002 0.00007 0.00004 2.92666 R2 2.86960 0.00000 0.00002 0.00003 0.00005 2.86965 R3 2.96774 -0.00002 0.00006 -0.00022 -0.00016 2.96758 R4 2.06853 0.00000 0.00001 0.00001 0.00002 2.06855 R5 2.86978 0.00000 -0.00002 0.00000 -0.00003 2.86976 R6 2.96747 0.00000 -0.00012 0.00022 0.00010 2.96756 R7 2.06862 -0.00002 0.00001 -0.00004 -0.00003 2.06859 R8 2.30082 0.00001 0.00002 0.00001 0.00004 2.30085 R9 2.68962 -0.00002 -0.00004 -0.00009 -0.00013 2.68949 R10 2.30092 -0.00002 0.00000 -0.00003 -0.00003 2.30089 R11 2.68913 0.00005 0.00005 0.00012 0.00017 2.68930 R12 2.87018 0.00001 0.00002 0.00001 0.00004 2.87022 R13 2.95265 -0.00001 -0.00005 -0.00004 -0.00009 2.95256 R14 2.06412 0.00001 -0.00001 0.00003 0.00002 2.06414 R15 2.53977 -0.00002 0.00001 -0.00004 -0.00002 2.53975 R16 2.05063 0.00000 0.00001 -0.00002 -0.00001 2.05062 R17 2.87025 -0.00001 0.00002 -0.00002 -0.00001 2.87025 R18 2.05060 0.00000 -0.00001 0.00002 0.00001 2.05061 R19 2.95252 0.00000 0.00002 0.00001 0.00003 2.95255 R20 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R21 2.94702 0.00001 -0.00001 0.00003 0.00002 2.94703 R22 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R23 2.06790 -0.00001 -0.00001 -0.00002 -0.00002 2.06788 R24 2.06790 -0.00001 0.00001 -0.00002 -0.00001 2.06790 R25 2.07204 -0.00002 0.00004 -0.00006 -0.00003 2.07201 A1 1.83565 0.00000 0.00000 -0.00003 -0.00003 1.83562 A2 1.91307 0.00000 0.00000 0.00005 0.00005 1.91313 A3 1.96010 0.00000 -0.00004 -0.00007 -0.00011 1.95999 A4 1.97319 0.00000 0.00002 -0.00005 -0.00003 1.97316 A5 1.88580 0.00000 -0.00002 -0.00011 -0.00013 1.88567 A6 1.89667 0.00001 0.00004 0.00019 0.00023 1.89689 A7 1.83550 0.00000 0.00001 0.00002 0.00003 1.83553 A8 1.91323 0.00000 0.00003 -0.00008 -0.00005 1.91318 A9 1.95977 0.00001 -0.00001 0.00010 0.00009 1.95986 A10 1.97314 0.00000 0.00007 0.00001 0.00008 1.97322 A11 1.88533 0.00001 -0.00006 0.00015 0.00008 1.88542 A12 1.89743 -0.00001 -0.00003 -0.00018 -0.00021 1.89723 A13 2.25744 0.00000 -0.00003 -0.00004 -0.00006 2.25738 A14 1.90945 0.00001 0.00000 0.00004 0.00005 1.90950 A15 2.11622 0.00000 0.00002 0.00000 0.00002 2.11624 A16 2.25716 0.00002 0.00000 0.00010 0.00010 2.25726 A17 1.90960 -0.00001 -0.00001 -0.00003 -0.00004 1.90956 A18 2.11636 -0.00001 0.00001 -0.00007 -0.00006 2.11630 A19 1.93458 0.00000 0.00000 0.00000 0.00000 1.93458 A20 1.86084 -0.00001 -0.00004 -0.00013 -0.00016 1.86068 A21 1.89535 0.00001 0.00006 0.00005 0.00011 1.89545 A22 1.91348 0.00000 0.00002 -0.00007 -0.00005 1.91343 A23 1.88206 0.00000 -0.00001 0.00008 0.00007 1.88213 A24 1.97386 0.00000 -0.00003 0.00003 -0.00001 1.97385 A25 1.93530 0.00000 0.00000 0.00004 0.00004 1.93534 A26 1.99827 -0.00001 0.00000 -0.00005 -0.00005 1.99821 A27 2.11572 0.00000 0.00000 -0.00001 -0.00001 2.11572 A28 2.16905 0.00001 0.00000 0.00006 0.00006 2.16911 A29 1.99807 0.00002 0.00000 0.00007 0.00007 1.99814 A30 2.16914 0.00000 -0.00002 0.00001 -0.00001 2.16913 A31 2.11583 -0.00001 0.00002 -0.00008 -0.00006 2.11577 A32 1.86045 0.00000 -0.00001 0.00010 0.00010 1.86055 A33 1.89566 0.00001 -0.00004 -0.00009 -0.00013 1.89554 A34 1.91334 -0.00001 0.00003 -0.00001 0.00002 1.91336 A35 1.88227 -0.00001 -0.00002 0.00000 -0.00002 1.88225 A36 1.97387 0.00000 0.00004 -0.00004 -0.00001 1.97386 A37 1.93529 0.00000 -0.00001 0.00004 0.00003 1.93532 A38 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A39 1.91784 0.00000 -0.00003 0.00005 0.00002 1.91786 A40 1.89589 0.00000 0.00001 0.00000 0.00000 1.89590 A41 1.94216 0.00000 0.00002 0.00002 0.00003 1.94220 A42 1.93343 -0.00001 0.00000 -0.00006 -0.00005 1.93338 A43 1.86224 0.00000 0.00000 0.00000 0.00000 1.86223 A44 1.91130 0.00000 0.00002 -0.00001 0.00001 1.91131 A45 1.89593 0.00000 -0.00002 -0.00002 -0.00004 1.89589 A46 1.91790 0.00000 0.00006 -0.00006 0.00000 1.91791 A47 1.93340 0.00000 0.00000 -0.00004 -0.00003 1.93336 A48 1.94216 0.00000 0.00000 0.00006 0.00006 1.94221 A49 1.86217 0.00000 -0.00006 0.00006 0.00000 1.86217 D1 0.00109 0.00000 -0.00025 -0.00041 -0.00066 0.00042 D2 2.12735 0.00000 -0.00016 -0.00043 -0.00059 2.12677 D3 -2.04491 -0.00001 -0.00018 -0.00064 -0.00083 -2.04574 D4 -2.12524 0.00000 -0.00027 -0.00036 -0.00064 -2.12587 D5 0.00103 0.00000 -0.00017 -0.00039 -0.00056 0.00047 D6 2.11195 -0.00001 -0.00020 -0.00060 -0.00080 2.11115 D7 2.04789 -0.00001 -0.00030 -0.00060 -0.00089 2.04700 D8 -2.10902 -0.00001 -0.00020 -0.00062 -0.00081 -2.10984 D9 0.00190 -0.00002 -0.00022 -0.00083 -0.00105 0.00084 D10 -3.12995 -0.00001 0.00025 0.00028 0.00054 -3.12941 D11 -0.00140 0.00001 0.00037 0.00043 0.00080 -0.00060 D12 -1.04318 -0.00001 0.00026 0.00030 0.00056 -1.04261 D13 2.08537 0.00001 0.00038 0.00045 0.00083 2.08620 D14 1.05656 0.00000 0.00031 0.00043 0.00074 1.05730 D15 -2.09809 0.00001 0.00043 0.00058 0.00101 -2.09708 D16 -0.97059 0.00000 0.00012 0.00030 0.00043 -0.97016 D17 1.05337 0.00000 0.00008 0.00031 0.00039 1.05376 D18 -3.11280 0.00000 0.00007 0.00030 0.00036 -3.11244 D19 -3.01224 0.00000 0.00011 0.00034 0.00045 -3.01179 D20 -0.98828 0.00000 0.00007 0.00034 0.00042 -0.98787 D21 1.12873 0.00000 0.00006 0.00033 0.00039 1.12912 D22 1.17743 0.00000 0.00010 0.00038 0.00048 1.17790 D23 -3.08180 0.00000 0.00006 0.00038 0.00044 -3.08136 D24 -0.96478 0.00000 0.00004 0.00037 0.00041 -0.96437 D25 3.12868 0.00000 0.00002 0.00023 0.00026 3.12894 D26 -0.00044 0.00000 0.00006 0.00026 0.00032 -0.00012 D27 1.04184 0.00000 -0.00005 0.00031 0.00026 1.04210 D28 -2.08728 0.00001 -0.00001 0.00034 0.00033 -2.08695 D29 -1.05851 0.00001 -0.00001 0.00043 0.00041 -1.05809 D30 2.09556 0.00001 0.00003 0.00046 0.00048 2.09604 D31 0.96901 0.00000 0.00014 0.00031 0.00045 0.96946 D32 -1.05474 0.00000 0.00013 0.00026 0.00040 -1.05435 D33 3.11153 0.00000 0.00008 0.00023 0.00031 3.11185 D34 3.01056 0.00000 0.00021 0.00029 0.00050 3.01106 D35 0.98681 0.00000 0.00020 0.00024 0.00044 0.98725 D36 -1.13010 0.00000 0.00015 0.00021 0.00036 -1.12974 D37 -1.17919 0.00000 0.00015 0.00036 0.00051 -1.17869 D38 3.08023 0.00000 0.00015 0.00031 0.00045 3.08069 D39 0.96333 0.00000 0.00010 0.00027 0.00037 0.96370 D40 0.00118 -0.00001 -0.00035 -0.00028 -0.00063 0.00055 D41 3.13097 0.00001 -0.00024 -0.00015 -0.00039 3.13058 D42 -0.00045 0.00000 0.00018 0.00000 0.00018 -0.00027 D43 -3.13076 0.00001 0.00021 0.00003 0.00024 -3.13051 D44 -1.02296 -0.00001 -0.00001 -0.00010 -0.00011 -1.02307 D45 2.13606 0.00000 -0.00012 -0.00007 -0.00019 2.13587 D46 1.00968 0.00000 0.00004 -0.00007 -0.00003 1.00965 D47 -2.11449 0.00000 -0.00008 -0.00003 -0.00011 -2.11460 D48 -3.12717 0.00000 0.00001 0.00005 0.00006 -3.12711 D49 0.03185 0.00000 -0.00010 0.00009 -0.00002 0.03183 D50 1.05273 0.00000 0.00001 -0.00005 -0.00003 1.05270 D51 -3.11683 0.00000 0.00001 -0.00011 -0.00009 -3.11693 D52 -1.08562 0.00000 -0.00004 -0.00008 -0.00012 -1.08574 D53 -0.95727 0.00000 0.00003 0.00004 0.00007 -0.95720 D54 1.15635 0.00000 0.00003 -0.00002 0.00001 1.15636 D55 -3.09562 0.00000 -0.00002 0.00000 -0.00002 -3.09564 D56 -3.12700 0.00000 0.00007 -0.00007 0.00000 -3.12700 D57 -1.01338 0.00000 0.00007 -0.00013 -0.00006 -1.01344 D58 1.01783 0.00000 0.00003 -0.00011 -0.00008 1.01775 D59 0.00014 0.00001 -0.00006 0.00007 0.00001 0.00015 D60 -3.12371 0.00001 -0.00011 0.00013 0.00002 -3.12369 D61 3.12370 0.00000 0.00006 0.00003 0.00009 3.12379 D62 -0.00015 0.00000 0.00001 0.00009 0.00010 -0.00005 D63 1.02311 0.00000 -0.00001 -0.00007 -0.00007 1.02304 D64 -1.00981 0.00000 0.00004 -0.00001 0.00003 -1.00977 D65 3.12689 0.00000 0.00005 -0.00003 0.00001 3.12691 D66 -2.13563 0.00000 0.00004 -0.00012 -0.00008 -2.13571 D67 2.11464 0.00000 0.00009 -0.00006 0.00003 2.11467 D68 -0.03184 0.00000 0.00009 -0.00008 0.00001 -0.03184 D69 -1.05307 0.00000 0.00007 -0.00010 -0.00003 -1.05310 D70 1.08525 0.00000 0.00007 -0.00005 0.00002 1.08527 D71 3.11649 0.00000 0.00006 -0.00003 0.00003 3.11652 D72 0.95675 -0.00001 0.00003 -0.00003 0.00000 0.95676 D73 3.09507 0.00000 0.00004 0.00002 0.00006 3.09512 D74 -1.15688 0.00000 0.00002 0.00004 0.00006 -1.15681 D75 3.12664 0.00000 0.00006 -0.00006 0.00000 3.12664 D76 -1.01824 0.00000 0.00006 -0.00001 0.00006 -1.01818 D77 1.01301 0.00000 0.00005 0.00002 0.00006 1.01307 D78 0.00042 0.00000 -0.00005 -0.00003 -0.00008 0.00034 D79 -2.09037 0.00000 -0.00004 0.00002 -0.00001 -2.09039 D80 2.12425 0.00000 0.00004 -0.00006 -0.00003 2.12423 D81 -2.12333 0.00000 -0.00003 -0.00010 -0.00012 -2.12346 D82 2.06906 0.00000 -0.00001 -0.00004 -0.00006 2.06900 D83 0.00050 0.00000 0.00006 -0.00013 -0.00007 0.00043 D84 2.09118 0.00000 -0.00004 -0.00007 -0.00011 2.09107 D85 0.00038 0.00000 -0.00002 -0.00002 -0.00004 0.00034 D86 -2.06817 0.00000 0.00005 -0.00010 -0.00005 -2.06823 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002317 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-6.480288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225552 -0.916364 -0.641340 2 6 0 -0.066125 0.566696 -1.058053 3 6 0 -1.577422 -0.992934 0.046110 4 8 0 -2.132630 -1.950939 0.552491 5 6 0 -1.335986 1.251379 -0.583883 6 8 0 -1.662183 2.420925 -0.674705 7 8 0 -2.178947 0.296905 0.051455 8 6 0 1.233135 1.160776 -0.406100 9 6 0 2.381392 0.260844 -0.828650 10 6 0 2.242942 -1.026039 -0.466648 11 6 0 0.964830 -1.331750 0.294887 12 6 0 0.937536 -0.425944 1.567655 13 6 0 1.098576 1.067297 1.147715 14 1 0 1.362115 2.197760 -0.724130 15 1 0 3.238705 0.656498 -1.363447 16 1 0 0.003434 -0.585695 2.119132 17 1 0 1.992661 1.504216 1.602879 18 1 0 0.246859 1.669685 1.485261 19 1 0 1.751258 -0.732192 2.232113 20 1 0 -0.245098 -1.590302 -1.503683 21 1 0 -0.001018 0.688176 -2.143992 22 1 0 2.974287 -1.800889 -0.672219 23 1 0 0.868682 -2.385779 0.564920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548721 0.000000 3 C 1.518553 2.436317 0.000000 4 O 2.476393 3.633564 1.217560 0.000000 5 C 2.436283 1.518610 2.343528 3.490104 0.000000 6 O 3.633528 2.476393 3.490157 4.565143 1.217576 7 O 2.401612 2.401627 1.423216 2.303472 1.423116 8 C 2.549042 1.570367 3.569621 4.682952 2.576859 9 C 2.866542 2.477198 4.243745 5.213054 3.854864 10 C 2.477096 2.866767 3.854763 4.586906 4.243713 11 C 1.570374 2.549003 2.576767 3.169229 3.569110 12 C 2.544198 2.981109 2.993591 3.575204 3.551257 13 C 2.981433 2.544120 3.552330 4.461473 2.993228 14 H 3.496471 2.193568 4.406209 5.572675 2.862701 15 H 3.872520 3.320124 5.282287 6.270629 4.678611 16 H 2.789620 3.380436 2.638630 2.980105 3.532022 17 H 3.976958 3.492578 4.626530 5.482649 3.990708 18 H 3.381309 2.789801 3.533935 4.431811 2.638510 19 H 3.492624 3.976831 3.990827 4.403528 4.625523 20 H 1.094628 2.209810 2.129271 2.814371 3.179815 21 H 2.209735 1.094650 3.179265 4.333557 2.129149 22 H 3.319986 3.872781 4.678338 5.253859 5.282291 23 H 2.193534 3.496429 2.862272 3.032674 4.405590 6 7 8 9 10 6 O 0.000000 7 O 2.303436 0.000000 8 C 3.169069 3.549357 0.000000 9 C 4.586955 4.644629 1.518855 0.000000 10 C 5.212950 4.644535 2.409468 1.343980 0.000000 11 C 4.682294 3.548959 2.603086 2.409427 1.518870 12 C 4.459975 3.540316 2.549660 2.880742 2.490500 13 C 3.574258 3.540826 1.562429 2.490382 2.880590 14 H 3.032924 4.093153 1.092298 2.191231 3.351870 15 H 5.254167 5.610900 2.278841 1.085143 2.150982 16 H 4.429398 3.133218 3.307434 3.880816 3.448994 17 H 4.402912 4.611597 2.175046 2.758517 3.278380 18 H 2.978970 3.134463 2.192937 3.448949 3.880879 19 H 5.481179 4.610945 3.288152 3.278941 2.758879 20 H 4.334199 3.117656 3.310332 3.283422 2.753938 21 H 2.814372 3.117122 2.183290 2.754745 3.284413 22 H 6.270612 5.610728 3.445851 2.150985 1.085135 23 H 5.571925 4.092490 3.695099 3.351857 2.191259 11 12 13 14 15 11 C 0.000000 12 C 1.562424 0.000000 13 C 2.549634 1.559503 0.000000 14 H 3.695088 3.509468 2.202545 0.000000 15 H 3.445825 3.880518 3.324882 2.511136 0.000000 16 H 2.192887 1.096446 2.208024 4.204494 4.913083 17 H 3.287854 2.200011 1.094285 2.508697 3.327212 18 H 3.307731 2.208049 1.096463 2.530626 4.253566 19 H 2.175036 1.094274 2.200016 4.180362 4.131466 20 H 2.183032 3.491055 3.987256 4.188108 4.147850 21 H 3.310754 3.987288 3.491157 2.480520 3.332575 22 H 2.278882 3.325036 3.880328 4.311726 2.566411 23 H 1.092309 2.202538 3.509449 4.786852 4.311735 16 17 18 19 20 16 H 0.000000 17 H 2.931087 0.000000 18 H 2.355373 1.757566 0.000000 19 H 1.757588 2.335751 2.930872 0.000000 20 H 3.767731 4.922838 4.450093 4.321801 0.000000 21 H 4.449381 4.322004 3.767795 4.923231 2.379293 22 H 4.253741 4.130784 4.913091 3.327621 3.331684 23 H 2.530718 4.180042 4.204816 2.508550 2.480404 21 22 23 21 H 0.000000 22 H 4.148976 0.000000 23 H 4.188530 2.511212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127728 -0.774567 -0.828686 2 6 0 -0.127401 0.774153 -0.829105 3 6 0 -1.446620 -1.171575 -0.189224 4 8 0 -1.890374 -2.282214 0.038841 5 6 0 -1.445936 1.171953 -0.189262 6 8 0 -1.888905 2.282928 0.038782 7 8 0 -2.172851 0.000468 0.163548 8 6 0 1.123297 1.301322 -0.039233 9 6 0 2.343605 0.671010 -0.687673 10 6 0 2.343220 -0.672970 -0.686915 11 6 0 1.122405 -1.301763 -0.037921 12 6 0 1.039083 -0.779217 1.432171 13 6 0 1.039918 0.780286 1.431398 14 1 0 1.140231 2.393181 -0.065169 15 1 0 3.142930 1.281762 -1.094608 16 1 0 0.140400 -1.176417 1.918787 17 1 0 1.897969 1.168219 1.988819 18 1 0 0.141863 1.178956 1.918007 19 1 0 1.896511 -1.167531 1.990261 20 1 0 -0.103134 -1.190194 -1.841039 21 1 0 -0.103485 1.189099 -1.841777 22 1 0 3.142159 -1.284648 -1.093196 23 1 0 1.138548 -2.393670 -0.062760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435847 0.9019048 0.6643721 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9890605277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46266077. SCF Done: E(RB3LYP) = -612.563596661 A.U. after 7 cycles Convg = 0.9439D-08 -V/T = 2.0056 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 0.000006574 -0.000032751 0.000000001 2 6 -0.000023830 0.000019482 -0.000019912 3 6 0.000004243 0.000007942 0.000007157 4 8 -0.000002770 -0.000000798 -0.000007729 5 6 0.000028439 0.000024380 -0.000020934 6 8 -0.000004871 -0.000009447 0.000001097 7 8 -0.000014673 -0.000017345 0.000014358 8 6 -0.000011351 -0.000012838 0.000006687 9 6 0.000008418 -0.000010121 -0.000002072 10 6 -0.000010702 0.000017148 -0.000002736 11 6 0.000005842 0.000001491 0.000005883 12 6 0.000001569 -0.000010946 -0.000003927 13 6 -0.000001206 0.000027817 0.000015372 14 1 -0.000004181 0.000002530 -0.000005308 15 1 0.000000074 0.000002543 0.000005644 16 1 0.000001504 0.000002332 0.000001224 17 1 -0.000001988 -0.000005800 -0.000001590 18 1 0.000005384 -0.000011600 -0.000005791 19 1 -0.000000724 0.000004094 0.000003682 20 1 -0.000008117 0.000005121 -0.000002862 21 1 0.000021685 0.000000460 0.000009844 22 1 0.000001723 -0.000003393 0.000007393 23 1 -0.000001042 -0.000000304 -0.000005480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032751 RMS 0.000011181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025096 RMS 0.000004139 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -8.75D-08 DEPred=-6.48D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.75D-03 DXMaxT set to 1.26D+00 ITU= 0 0 0 1 1 0 0 1 1 1 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00337 0.00671 0.01011 0.01660 0.01905 Eigenvalues --- 0.02079 0.02284 0.02512 0.03017 0.03355 Eigenvalues --- 0.03645 0.03898 0.04282 0.04652 0.04821 Eigenvalues --- 0.04966 0.05099 0.05313 0.05546 0.05681 Eigenvalues --- 0.05815 0.06624 0.07717 0.07789 0.07930 Eigenvalues --- 0.08472 0.08626 0.09139 0.10415 0.11142 Eigenvalues --- 0.12659 0.15833 0.15998 0.16175 0.18633 Eigenvalues --- 0.19799 0.21489 0.23989 0.24865 0.25370 Eigenvalues --- 0.25848 0.27488 0.28391 0.29645 0.32759 Eigenvalues --- 0.33728 0.33904 0.34224 0.34642 0.34925 Eigenvalues --- 0.35046 0.35074 0.35130 0.35167 0.35275 Eigenvalues --- 0.35684 0.37179 0.39389 0.41834 0.43527 Eigenvalues --- 0.48098 1.01156 1.04120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.41668 -0.41738 -0.02638 0.02621 0.00087 Iteration 1 RMS(Cart)= 0.00025649 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92666 0.00002 0.00002 0.00004 0.00006 2.92672 R2 2.86965 0.00000 0.00001 0.00001 0.00002 2.86967 R3 2.96758 0.00000 -0.00005 0.00006 0.00001 2.96759 R4 2.06855 0.00000 0.00001 0.00000 0.00000 2.06855 R5 2.86976 -0.00001 0.00000 -0.00006 -0.00006 2.86970 R6 2.96756 -0.00001 0.00001 -0.00002 -0.00001 2.96755 R7 2.06859 -0.00001 -0.00002 -0.00002 -0.00003 2.06855 R8 2.30085 0.00000 0.00001 0.00001 0.00002 2.30087 R9 2.68949 0.00000 -0.00006 0.00001 -0.00004 2.68945 R10 2.30089 -0.00001 -0.00001 0.00000 -0.00002 2.30087 R11 2.68930 0.00003 0.00006 0.00008 0.00013 2.68943 R12 2.87022 0.00000 0.00001 0.00002 0.00003 2.87025 R13 2.95256 0.00000 -0.00001 -0.00002 -0.00003 2.95253 R14 2.06414 0.00000 0.00001 0.00000 0.00001 2.06416 R15 2.53975 -0.00001 -0.00001 0.00000 -0.00002 2.53974 R16 2.05062 0.00000 -0.00001 0.00000 -0.00001 2.05062 R17 2.87025 -0.00001 -0.00002 0.00000 -0.00001 2.87024 R18 2.05061 0.00000 0.00000 0.00000 0.00001 2.05062 R19 2.95255 0.00000 0.00002 -0.00001 0.00001 2.95256 R20 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R21 2.94703 0.00000 0.00001 0.00002 0.00003 2.94706 R22 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R23 2.06788 0.00000 -0.00001 0.00001 0.00000 2.06788 R24 2.06790 0.00000 -0.00001 0.00000 -0.00001 2.06789 R25 2.07201 -0.00001 -0.00003 0.00000 -0.00003 2.07199 A1 1.83562 0.00000 -0.00001 -0.00003 -0.00003 1.83558 A2 1.91313 0.00000 0.00002 -0.00002 0.00000 1.91312 A3 1.95999 0.00000 -0.00004 -0.00003 -0.00007 1.95992 A4 1.97316 0.00000 -0.00002 0.00004 0.00001 1.97317 A5 1.88567 0.00000 -0.00005 -0.00001 -0.00006 1.88561 A6 1.89689 0.00001 0.00010 0.00005 0.00014 1.89704 A7 1.83553 0.00000 0.00001 0.00003 0.00003 1.83556 A8 1.91318 0.00000 -0.00002 -0.00001 -0.00003 1.91314 A9 1.95986 0.00000 0.00004 0.00001 0.00005 1.95991 A10 1.97322 0.00000 0.00004 -0.00006 -0.00002 1.97320 A11 1.88542 0.00001 0.00004 0.00010 0.00014 1.88556 A12 1.89723 -0.00001 -0.00011 -0.00006 -0.00016 1.89706 A13 2.25738 0.00000 -0.00002 -0.00001 -0.00003 2.25735 A14 1.90950 0.00000 0.00001 0.00002 0.00004 1.90954 A15 2.11624 0.00000 0.00001 -0.00001 0.00000 2.11623 A16 2.25726 0.00001 0.00005 0.00002 0.00007 2.25733 A17 1.90956 0.00000 -0.00002 0.00000 -0.00002 1.90954 A18 2.11630 -0.00001 -0.00003 -0.00002 -0.00005 2.11625 A19 1.93458 0.00000 0.00001 -0.00003 -0.00002 1.93456 A20 1.86068 0.00000 -0.00006 0.00001 -0.00005 1.86063 A21 1.89545 0.00001 0.00006 0.00005 0.00011 1.89556 A22 1.91343 -0.00001 -0.00004 -0.00004 -0.00008 1.91335 A23 1.88213 0.00000 0.00003 0.00000 0.00002 1.88215 A24 1.97385 0.00000 0.00001 -0.00002 -0.00001 1.97384 A25 1.93534 0.00000 0.00002 0.00001 0.00003 1.93536 A26 1.99821 0.00000 -0.00003 -0.00001 -0.00004 1.99817 A27 2.11572 0.00000 0.00000 -0.00001 -0.00001 2.11571 A28 2.16911 0.00000 0.00003 0.00002 0.00005 2.16916 A29 1.99814 0.00001 0.00004 -0.00001 0.00003 1.99817 A30 2.16913 0.00000 0.00000 0.00003 0.00002 2.16915 A31 2.11577 -0.00001 -0.00003 -0.00002 -0.00005 2.11572 A32 1.86055 0.00000 0.00003 0.00002 0.00005 1.86060 A33 1.89554 0.00001 -0.00005 0.00005 0.00001 1.89555 A34 1.91336 0.00000 0.00001 -0.00002 -0.00001 1.91335 A35 1.88225 -0.00001 -0.00001 -0.00005 -0.00006 1.88219 A36 1.97386 0.00000 0.00000 -0.00002 -0.00003 1.97384 A37 1.93532 0.00000 0.00002 0.00002 0.00004 1.93536 A38 1.91129 0.00000 0.00001 -0.00001 0.00000 1.91128 A39 1.91786 0.00000 0.00001 0.00002 0.00003 1.91789 A40 1.89590 0.00000 0.00001 0.00004 0.00004 1.89594 A41 1.94220 0.00000 0.00001 -0.00003 -0.00002 1.94217 A42 1.93338 0.00000 -0.00003 0.00000 -0.00003 1.93335 A43 1.86223 0.00000 -0.00001 0.00000 -0.00001 1.86222 A44 1.91131 0.00000 -0.00001 -0.00001 -0.00002 1.91130 A45 1.89589 0.00000 -0.00001 0.00001 0.00000 1.89589 A46 1.91791 0.00000 -0.00003 0.00005 0.00003 1.91793 A47 1.93336 0.00000 -0.00001 -0.00002 -0.00003 1.93333 A48 1.94221 0.00000 0.00003 -0.00005 -0.00002 1.94219 A49 1.86217 0.00000 0.00002 0.00002 0.00004 1.86221 D1 0.00042 0.00000 -0.00026 -0.00010 -0.00036 0.00006 D2 2.12677 0.00000 -0.00022 -0.00016 -0.00038 2.12638 D3 -2.04574 -0.00001 -0.00034 -0.00024 -0.00058 -2.04632 D4 -2.12587 0.00000 -0.00024 -0.00012 -0.00036 -2.12623 D5 0.00047 0.00000 -0.00020 -0.00018 -0.00038 0.00009 D6 2.11115 -0.00001 -0.00032 -0.00026 -0.00058 2.11057 D7 2.04700 0.00000 -0.00035 -0.00014 -0.00049 2.04651 D8 -2.10984 0.00000 -0.00031 -0.00021 -0.00051 -2.11035 D9 0.00084 -0.00001 -0.00043 -0.00028 -0.00071 0.00013 D10 -3.12941 0.00000 0.00018 -0.00006 0.00012 -3.12929 D11 -0.00060 0.00000 0.00032 -0.00008 0.00025 -0.00035 D12 -1.04261 -0.00001 0.00018 -0.00008 0.00010 -1.04251 D13 2.08620 0.00000 0.00033 -0.00010 0.00023 2.08642 D14 1.05730 0.00000 0.00025 -0.00001 0.00025 1.05754 D15 -2.09708 0.00000 0.00040 -0.00002 0.00037 -2.09670 D16 -0.97016 0.00000 0.00016 0.00011 0.00026 -0.96990 D17 1.05376 0.00000 0.00014 0.00009 0.00022 1.05399 D18 -3.11244 0.00000 0.00014 0.00013 0.00027 -3.11217 D19 -3.01179 0.00000 0.00017 0.00013 0.00030 -3.01150 D20 -0.98787 0.00000 0.00015 0.00011 0.00026 -0.98761 D21 1.12912 0.00000 0.00015 0.00015 0.00031 1.12942 D22 1.17790 0.00000 0.00018 0.00009 0.00027 1.17817 D23 -3.08136 0.00000 0.00016 0.00007 0.00023 -3.08113 D24 -0.96437 0.00000 0.00017 0.00011 0.00028 -0.96410 D25 3.12894 0.00000 0.00007 0.00021 0.00028 3.12922 D26 -0.00012 0.00000 0.00012 0.00025 0.00037 0.00025 D27 1.04210 0.00000 0.00007 0.00025 0.00031 1.04241 D28 -2.08695 0.00000 0.00012 0.00028 0.00040 -2.08655 D29 -1.05809 0.00000 0.00015 0.00029 0.00043 -1.05766 D30 2.09604 0.00001 0.00020 0.00032 0.00052 2.09656 D31 0.96946 0.00000 0.00017 0.00013 0.00030 0.96976 D32 -1.05435 0.00000 0.00014 0.00010 0.00025 -1.05410 D33 3.11185 0.00000 0.00011 0.00009 0.00020 3.11205 D34 3.01106 0.00000 0.00019 0.00012 0.00031 3.01137 D35 0.98725 0.00000 0.00016 0.00009 0.00026 0.98751 D36 -1.12974 0.00000 0.00013 0.00008 0.00021 -1.12953 D37 -1.17869 0.00000 0.00020 0.00017 0.00036 -1.17832 D38 3.08069 0.00000 0.00017 0.00014 0.00031 3.08100 D39 0.96370 0.00000 0.00014 0.00013 0.00027 0.96396 D40 0.00055 0.00000 -0.00026 0.00024 -0.00002 0.00054 D41 3.13058 0.00000 -0.00013 0.00023 0.00010 3.13068 D42 -0.00027 0.00000 0.00008 -0.00031 -0.00023 -0.00050 D43 -3.13051 0.00000 0.00013 -0.00028 -0.00015 -3.13067 D44 -1.02307 0.00000 -0.00006 0.00005 -0.00001 -1.02308 D45 2.13587 0.00000 -0.00006 0.00000 -0.00005 2.13581 D46 1.00965 0.00000 -0.00002 0.00011 0.00009 1.00974 D47 -2.11460 0.00000 -0.00001 0.00007 0.00005 -2.11455 D48 -3.12711 0.00000 0.00003 0.00011 0.00013 -3.12697 D49 0.03183 0.00000 0.00003 0.00006 0.00009 0.03192 D50 1.05270 0.00000 -0.00003 0.00015 0.00012 1.05282 D51 -3.11693 0.00000 -0.00005 0.00013 0.00007 -3.11685 D52 -1.08574 0.00000 -0.00004 0.00019 0.00014 -1.08559 D53 -0.95720 0.00000 0.00001 0.00011 0.00012 -0.95709 D54 1.15636 0.00000 -0.00002 0.00009 0.00007 1.15643 D55 -3.09564 0.00000 -0.00001 0.00015 0.00014 -3.09550 D56 -3.12700 0.00000 -0.00003 0.00013 0.00010 -3.12690 D57 -1.01344 0.00000 -0.00005 0.00011 0.00006 -1.01339 D58 1.01775 0.00000 -0.00004 0.00017 0.00013 1.01787 D59 0.00015 0.00000 0.00002 -0.00015 -0.00012 0.00003 D60 -3.12369 0.00000 0.00004 -0.00001 0.00003 -3.12366 D61 3.12379 0.00000 0.00002 -0.00010 -0.00008 3.12371 D62 -0.00005 0.00000 0.00004 0.00004 0.00008 0.00002 D63 1.02304 0.00000 -0.00004 0.00008 0.00004 1.02308 D64 -1.00977 0.00000 0.00000 0.00003 0.00003 -1.00974 D65 3.12691 0.00000 -0.00002 0.00006 0.00004 3.12695 D66 -2.13571 0.00000 -0.00006 -0.00005 -0.00011 -2.13582 D67 2.11467 0.00000 -0.00002 -0.00010 -0.00012 2.11455 D68 -0.03184 0.00000 -0.00003 -0.00007 -0.00011 -0.03194 D69 -1.05310 0.00000 -0.00002 0.00016 0.00014 -1.05296 D70 1.08527 0.00000 0.00001 0.00012 0.00013 1.08539 D71 3.11652 0.00000 0.00001 0.00015 0.00015 3.11667 D72 0.95676 0.00000 -0.00002 0.00018 0.00017 0.95692 D73 3.09512 0.00000 0.00001 0.00015 0.00016 3.09528 D74 -1.15681 0.00000 0.00001 0.00017 0.00018 -1.15663 D75 3.12664 0.00000 -0.00001 0.00014 0.00012 3.12676 D76 -1.01818 0.00000 0.00001 0.00010 0.00011 -1.01807 D77 1.01307 0.00000 0.00001 0.00013 0.00014 1.01321 D78 0.00034 0.00000 -0.00001 -0.00022 -0.00023 0.00012 D79 -2.09039 0.00000 0.00002 -0.00022 -0.00020 -2.09058 D80 2.12423 0.00000 -0.00002 -0.00019 -0.00022 2.12401 D81 -2.12346 0.00000 -0.00003 -0.00021 -0.00025 -2.12371 D82 2.06900 0.00000 -0.00001 -0.00021 -0.00022 2.06878 D83 0.00043 0.00000 -0.00005 -0.00019 -0.00024 0.00019 D84 2.09107 0.00000 -0.00001 -0.00019 -0.00020 2.09087 D85 0.00034 0.00000 0.00001 -0.00018 -0.00017 0.00017 D86 -2.06823 0.00000 -0.00003 -0.00016 -0.00019 -2.06842 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.118899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5487 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5186 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5704 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5186 -DE/DX = 0.0 ! ! R6 R(2,8) 1.5704 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2176 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4232 -DE/DX = 0.0 ! ! R10 R(5,6) 1.2176 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4231 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5189 -DE/DX = 0.0 ! ! R13 R(8,13) 1.5624 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0923 -DE/DX = 0.0 ! ! R15 R(9,10) 1.344 -DE/DX = 0.0 ! ! R16 R(9,15) 1.0851 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5189 -DE/DX = 0.0 ! ! R18 R(10,22) 1.0851 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5624 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0923 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5595 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0964 -DE/DX = 0.0 ! ! R23 R(12,19) 1.0943 -DE/DX = 0.0 ! ! R24 R(13,17) 1.0943 -DE/DX = 0.0 ! ! R25 R(13,18) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.173 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.614 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.2991 -DE/DX = 0.0 ! ! A4 A(3,1,11) 113.0535 -DE/DX = 0.0 ! ! A5 A(3,1,20) 108.0409 -DE/DX = 0.0 ! ! A6 A(11,1,20) 108.684 -DE/DX = 0.0 ! ! A7 A(1,2,5) 105.1682 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6169 -DE/DX = 0.0 ! ! A9 A(1,2,21) 112.2917 -DE/DX = 0.0 ! ! A10 A(5,2,8) 113.057 -DE/DX = 0.0 ! ! A11 A(5,2,21) 108.0264 -DE/DX = 0.0 ! ! A12 A(8,2,21) 108.7031 -DE/DX = 0.0 ! ! A13 A(1,3,4) 129.3384 -DE/DX = 0.0 ! ! A14 A(1,3,7) 109.4062 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.2515 -DE/DX = 0.0 ! ! A16 A(2,5,6) 129.3317 -DE/DX = 0.0 ! ! A17 A(2,5,7) 109.4095 -DE/DX = 0.0 ! ! A18 A(6,5,7) 121.2549 -DE/DX = 0.0 ! ! A19 A(3,7,5) 110.8431 -DE/DX = 0.0 ! ! A20 A(2,8,9) 106.609 -DE/DX = 0.0 ! ! A21 A(2,8,13) 108.6015 -DE/DX = 0.0 ! ! A22 A(2,8,14) 109.6314 -DE/DX = 0.0 ! ! A23 A(9,8,13) 107.8381 -DE/DX = 0.0 ! ! A24 A(9,8,14) 113.0935 -DE/DX = 0.0 ! ! A25 A(13,8,14) 110.8867 -DE/DX = 0.0 ! ! A26 A(8,9,10) 114.4892 -DE/DX = 0.0 ! ! A27 A(8,9,15) 121.2216 -DE/DX = 0.0 ! ! A28 A(10,9,15) 124.2811 -DE/DX = 0.0 ! ! A29 A(9,10,11) 114.4852 -DE/DX = 0.0 ! ! A30 A(9,10,22) 124.282 -DE/DX = 0.0 ! ! A31 A(11,10,22) 121.2248 -DE/DX = 0.0 ! ! A32 A(1,11,10) 106.6015 -DE/DX = 0.0 ! ! A33 A(1,11,12) 108.6063 -DE/DX = 0.0 ! ! A34 A(1,11,23) 109.6275 -DE/DX = 0.0 ! ! A35 A(10,11,12) 107.8451 -DE/DX = 0.0 ! ! A36 A(10,11,23) 113.094 -DE/DX = 0.0 ! ! A37 A(12,11,23) 110.8858 -DE/DX = 0.0 ! ! A38 A(11,12,13) 109.5088 -DE/DX = 0.0 ! ! A39 A(11,12,16) 109.8853 -DE/DX = 0.0 ! ! A40 A(11,12,19) 108.6268 -DE/DX = 0.0 ! ! A41 A(13,12,16) 111.2797 -DE/DX = 0.0 ! ! A42 A(13,12,19) 110.7746 -DE/DX = 0.0 ! ! A43 A(16,12,19) 106.6982 -DE/DX = 0.0 ! ! A44 A(8,13,12) 109.5101 -DE/DX = 0.0 ! ! A45 A(8,13,17) 108.6266 -DE/DX = 0.0 ! ! A46 A(8,13,18) 109.8879 -DE/DX = 0.0 ! ! A47 A(12,13,17) 110.7736 -DE/DX = 0.0 ! ! A48 A(12,13,18) 111.2807 -DE/DX = 0.0 ! ! A49 A(17,13,18) 106.6943 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0242 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 121.8548 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) -117.2121 -DE/DX = 0.0 ! ! D4 D(11,1,2,5) -121.8036 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 0.027 -DE/DX = 0.0 ! ! D6 D(11,1,2,21) 120.9601 -DE/DX = 0.0 ! ! D7 D(20,1,2,5) 117.2846 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -120.8848 -DE/DX = 0.0 ! ! D9 D(20,1,2,21) 0.0483 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -179.302 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) -0.0344 -DE/DX = 0.0 ! ! D12 D(11,1,3,4) -59.7374 -DE/DX = 0.0 ! ! D13 D(11,1,3,7) 119.5303 -DE/DX = 0.0 ! ! D14 D(20,1,3,4) 60.5786 -DE/DX = 0.0 ! ! D15 D(20,1,3,7) -120.1538 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) -55.5861 -DE/DX = 0.0 ! ! D17 D(2,1,11,12) 60.3763 -DE/DX = 0.0 ! ! D18 D(2,1,11,23) -178.3294 -DE/DX = 0.0 ! ! D19 D(3,1,11,10) -172.5631 -DE/DX = 0.0 ! ! D20 D(3,1,11,12) -56.6007 -DE/DX = 0.0 ! ! D21 D(3,1,11,23) 64.6936 -DE/DX = 0.0 ! ! D22 D(20,1,11,10) 67.4888 -DE/DX = 0.0 ! ! D23 D(20,1,11,12) -176.5488 -DE/DX = 0.0 ! ! D24 D(20,1,11,23) -55.2545 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) 179.2748 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -0.0066 -DE/DX = 0.0 ! ! D27 D(8,2,5,6) 59.7078 -DE/DX = 0.0 ! ! D28 D(8,2,5,7) -119.5736 -DE/DX = 0.0 ! ! D29 D(21,2,5,6) -60.6244 -DE/DX = 0.0 ! ! D30 D(21,2,5,7) 120.0942 -DE/DX = 0.0 ! ! D31 D(1,2,8,9) 55.5461 -DE/DX = 0.0 ! ! D32 D(1,2,8,13) -60.4096 -DE/DX = 0.0 ! ! D33 D(1,2,8,14) 178.2957 -DE/DX = 0.0 ! ! D34 D(5,2,8,9) 172.5211 -DE/DX = 0.0 ! ! D35 D(5,2,8,13) 56.5653 -DE/DX = 0.0 ! ! D36 D(5,2,8,14) -64.7294 -DE/DX = 0.0 ! ! D37 D(21,2,8,9) -67.5337 -DE/DX = 0.0 ! ! D38 D(21,2,8,13) 176.5105 -DE/DX = 0.0 ! ! D39 D(21,2,8,14) 55.2158 -DE/DX = 0.0 ! ! D40 D(1,3,7,5) 0.0318 -DE/DX = 0.0 ! ! D41 D(4,3,7,5) 179.3692 -DE/DX = 0.0 ! ! D42 D(2,5,7,3) -0.0154 -DE/DX = 0.0 ! ! D43 D(6,5,7,3) -179.3652 -DE/DX = 0.0 ! ! D44 D(2,8,9,10) -58.6176 -DE/DX = 0.0 ! ! D45 D(2,8,9,15) 122.3762 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) 57.8485 -DE/DX = 0.0 ! ! D47 D(13,8,9,15) -121.1576 -DE/DX = 0.0 ! ! D48 D(14,8,9,10) -179.17 -DE/DX = 0.0 ! ! D49 D(14,8,9,15) 1.8239 -DE/DX = 0.0 ! ! D50 D(2,8,13,12) 60.3152 -DE/DX = 0.0 ! ! D51 D(2,8,13,17) -178.5868 -DE/DX = 0.0 ! ! D52 D(2,8,13,18) -62.2081 -DE/DX = 0.0 ! ! D53 D(9,8,13,12) -54.8437 -DE/DX = 0.0 ! ! D54 D(9,8,13,17) 66.2543 -DE/DX = 0.0 ! ! D55 D(9,8,13,18) -177.367 -DE/DX = 0.0 ! ! D56 D(14,8,13,12) -179.164 -DE/DX = 0.0 ! ! D57 D(14,8,13,17) -58.066 -DE/DX = 0.0 ! ! D58 D(14,8,13,18) 58.3127 -DE/DX = 0.0 ! ! D59 D(8,9,10,11) 0.0086 -DE/DX = 0.0 ! ! D60 D(8,9,10,22) -178.9745 -DE/DX = 0.0 ! ! D61 D(15,9,10,11) 178.98 -DE/DX = 0.0 ! ! D62 D(15,9,10,22) -0.0031 -DE/DX = 0.0 ! ! D63 D(9,10,11,1) 58.6156 -DE/DX = 0.0 ! ! D64 D(9,10,11,12) -57.8558 -DE/DX = 0.0 ! ! D65 D(9,10,11,23) 179.1585 -DE/DX = 0.0 ! ! D66 D(22,10,11,1) -122.3669 -DE/DX = 0.0 ! ! D67 D(22,10,11,12) 121.1617 -DE/DX = 0.0 ! ! D68 D(22,10,11,23) -1.824 -DE/DX = 0.0 ! ! D69 D(1,11,12,13) -60.3382 -DE/DX = 0.0 ! ! D70 D(1,11,12,16) 62.1812 -DE/DX = 0.0 ! ! D71 D(1,11,12,19) 178.5632 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 54.8181 -DE/DX = 0.0 ! ! D73 D(10,11,12,16) 177.3375 -DE/DX = 0.0 ! ! D74 D(10,11,12,19) -66.2805 -DE/DX = 0.0 ! ! D75 D(23,11,12,13) 179.1432 -DE/DX = 0.0 ! ! D76 D(23,11,12,16) -58.3374 -DE/DX = 0.0 ! ! D77 D(23,11,12,19) 58.0446 -DE/DX = 0.0 ! ! D78 D(11,12,13,8) 0.0196 -DE/DX = 0.0 ! ! D79 D(11,12,13,17) -119.7704 -DE/DX = 0.0 ! ! D80 D(11,12,13,18) 121.7092 -DE/DX = 0.0 ! ! D81 D(16,12,13,8) -121.6652 -DE/DX = 0.0 ! ! D82 D(16,12,13,17) 118.5449 -DE/DX = 0.0 ! ! D83 D(16,12,13,18) 0.0245 -DE/DX = 0.0 ! ! D84 D(19,12,13,8) 119.8096 -DE/DX = 0.0 ! ! D85 D(19,12,13,17) 0.0196 -DE/DX = 0.0 ! ! D86 D(19,12,13,18) -118.5008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225552 -0.916364 -0.641340 2 6 0 -0.066125 0.566696 -1.058053 3 6 0 -1.577422 -0.992934 0.046110 4 8 0 -2.132630 -1.950939 0.552491 5 6 0 -1.335986 1.251379 -0.583883 6 8 0 -1.662183 2.420925 -0.674705 7 8 0 -2.178947 0.296905 0.051455 8 6 0 1.233135 1.160776 -0.406100 9 6 0 2.381392 0.260844 -0.828650 10 6 0 2.242942 -1.026039 -0.466648 11 6 0 0.964830 -1.331750 0.294887 12 6 0 0.937536 -0.425944 1.567655 13 6 0 1.098576 1.067297 1.147715 14 1 0 1.362115 2.197760 -0.724130 15 1 0 3.238705 0.656498 -1.363447 16 1 0 0.003434 -0.585695 2.119132 17 1 0 1.992661 1.504216 1.602879 18 1 0 0.246859 1.669685 1.485261 19 1 0 1.751258 -0.732192 2.232113 20 1 0 -0.245098 -1.590302 -1.503683 21 1 0 -0.001018 0.688176 -2.143992 22 1 0 2.974287 -1.800889 -0.672219 23 1 0 0.868682 -2.385779 0.564920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548721 0.000000 3 C 1.518553 2.436317 0.000000 4 O 2.476393 3.633564 1.217560 0.000000 5 C 2.436283 1.518610 2.343528 3.490104 0.000000 6 O 3.633528 2.476393 3.490157 4.565143 1.217576 7 O 2.401612 2.401627 1.423216 2.303472 1.423116 8 C 2.549042 1.570367 3.569621 4.682952 2.576859 9 C 2.866542 2.477198 4.243745 5.213054 3.854864 10 C 2.477096 2.866767 3.854763 4.586906 4.243713 11 C 1.570374 2.549003 2.576767 3.169229 3.569110 12 C 2.544198 2.981109 2.993591 3.575204 3.551257 13 C 2.981433 2.544120 3.552330 4.461473 2.993228 14 H 3.496471 2.193568 4.406209 5.572675 2.862701 15 H 3.872520 3.320124 5.282287 6.270629 4.678611 16 H 2.789620 3.380436 2.638630 2.980105 3.532022 17 H 3.976958 3.492578 4.626530 5.482649 3.990708 18 H 3.381309 2.789801 3.533935 4.431811 2.638510 19 H 3.492624 3.976831 3.990827 4.403528 4.625523 20 H 1.094628 2.209810 2.129271 2.814371 3.179815 21 H 2.209735 1.094650 3.179265 4.333557 2.129149 22 H 3.319986 3.872781 4.678338 5.253859 5.282291 23 H 2.193534 3.496429 2.862272 3.032674 4.405590 6 7 8 9 10 6 O 0.000000 7 O 2.303436 0.000000 8 C 3.169069 3.549357 0.000000 9 C 4.586955 4.644629 1.518855 0.000000 10 C 5.212950 4.644535 2.409468 1.343980 0.000000 11 C 4.682294 3.548959 2.603086 2.409427 1.518870 12 C 4.459975 3.540316 2.549660 2.880742 2.490500 13 C 3.574258 3.540826 1.562429 2.490382 2.880590 14 H 3.032924 4.093153 1.092298 2.191231 3.351870 15 H 5.254167 5.610900 2.278841 1.085143 2.150982 16 H 4.429398 3.133218 3.307434 3.880816 3.448994 17 H 4.402912 4.611597 2.175046 2.758517 3.278380 18 H 2.978970 3.134463 2.192937 3.448949 3.880879 19 H 5.481179 4.610945 3.288152 3.278941 2.758879 20 H 4.334199 3.117656 3.310332 3.283422 2.753938 21 H 2.814372 3.117122 2.183290 2.754745 3.284413 22 H 6.270612 5.610728 3.445851 2.150985 1.085135 23 H 5.571925 4.092490 3.695099 3.351857 2.191259 11 12 13 14 15 11 C 0.000000 12 C 1.562424 0.000000 13 C 2.549634 1.559503 0.000000 14 H 3.695088 3.509468 2.202545 0.000000 15 H 3.445825 3.880518 3.324882 2.511136 0.000000 16 H 2.192887 1.096446 2.208024 4.204494 4.913083 17 H 3.287854 2.200011 1.094285 2.508697 3.327212 18 H 3.307731 2.208049 1.096463 2.530626 4.253566 19 H 2.175036 1.094274 2.200016 4.180362 4.131466 20 H 2.183032 3.491055 3.987256 4.188108 4.147850 21 H 3.310754 3.987288 3.491157 2.480520 3.332575 22 H 2.278882 3.325036 3.880328 4.311726 2.566411 23 H 1.092309 2.202538 3.509449 4.786852 4.311735 16 17 18 19 20 16 H 0.000000 17 H 2.931087 0.000000 18 H 2.355373 1.757566 0.000000 19 H 1.757588 2.335751 2.930872 0.000000 20 H 3.767731 4.922838 4.450093 4.321801 0.000000 21 H 4.449381 4.322004 3.767795 4.923231 2.379293 22 H 4.253741 4.130784 4.913091 3.327621 3.331684 23 H 2.530718 4.180042 4.204816 2.508550 2.480404 21 22 23 21 H 0.000000 22 H 4.148976 0.000000 23 H 4.188530 2.511212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127728 -0.774567 -0.828686 2 6 0 -0.127401 0.774153 -0.829105 3 6 0 -1.446620 -1.171575 -0.189224 4 8 0 -1.890374 -2.282214 0.038841 5 6 0 -1.445936 1.171953 -0.189262 6 8 0 -1.888905 2.282928 0.038782 7 8 0 -2.172851 0.000468 0.163548 8 6 0 1.123297 1.301322 -0.039233 9 6 0 2.343605 0.671010 -0.687673 10 6 0 2.343220 -0.672970 -0.686915 11 6 0 1.122405 -1.301763 -0.037921 12 6 0 1.039083 -0.779217 1.432171 13 6 0 1.039918 0.780286 1.431398 14 1 0 1.140231 2.393181 -0.065169 15 1 0 3.142930 1.281762 -1.094608 16 1 0 0.140400 -1.176417 1.918787 17 1 0 1.897969 1.168219 1.988819 18 1 0 0.141863 1.178956 1.918007 19 1 0 1.896511 -1.167531 1.990261 20 1 0 -0.103134 -1.190194 -1.841039 21 1 0 -0.103485 1.189099 -1.841777 22 1 0 3.142159 -1.284648 -1.093196 23 1 0 1.138548 -2.393670 -0.062760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435847 0.9019048 0.6643721 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22264 -19.17419 -19.17415 -10.35004 -10.34996 Alpha occ. eigenvalues -- -10.23597 -10.23587 -10.22315 -10.22304 -10.20377 Alpha occ. eigenvalues -- -10.20304 -10.20064 -10.20055 -1.14606 -1.09512 Alpha occ. eigenvalues -- -1.05223 -0.90185 -0.80660 -0.79006 -0.76596 Alpha occ. eigenvalues -- -0.69933 -0.64274 -0.64250 -0.61510 -0.57504 Alpha occ. eigenvalues -- -0.54847 -0.51946 -0.51662 -0.48475 -0.47358 Alpha occ. eigenvalues -- -0.46241 -0.44594 -0.44493 -0.42958 -0.42941 Alpha occ. eigenvalues -- -0.41260 -0.41242 -0.40988 -0.38295 -0.38252 Alpha occ. eigenvalues -- -0.33858 -0.33517 -0.33123 -0.32709 -0.31056 Alpha occ. eigenvalues -- -0.28393 -0.27004 Alpha virt. eigenvalues -- -0.05011 -0.02508 -0.00464 0.06296 0.09293 Alpha virt. eigenvalues -- 0.10203 0.11451 0.12041 0.13475 0.13497 Alpha virt. eigenvalues -- 0.14597 0.15154 0.16140 0.17052 0.18143 Alpha virt. eigenvalues -- 0.18148 0.20263 0.20406 0.21927 0.23092 Alpha virt. eigenvalues -- 0.23817 0.26220 0.32313 0.33306 0.33379 Alpha virt. eigenvalues -- 0.34961 0.38150 0.40690 0.47741 0.49043 Alpha virt. eigenvalues -- 0.53049 0.54774 0.56123 0.57016 0.58682 Alpha virt. eigenvalues -- 0.59480 0.60512 0.61014 0.62748 0.63021 Alpha virt. eigenvalues -- 0.63572 0.64006 0.65187 0.65949 0.69748 Alpha virt. eigenvalues -- 0.70674 0.70848 0.73902 0.77891 0.78601 Alpha virt. eigenvalues -- 0.80705 0.82716 0.83211 0.84492 0.85070 Alpha virt. eigenvalues -- 0.85511 0.87151 0.87636 0.88560 0.89688 Alpha virt. eigenvalues -- 0.91177 0.91796 0.92971 0.96222 0.97284 Alpha virt. eigenvalues -- 0.99142 1.00727 1.02390 1.04190 1.04729 Alpha virt. eigenvalues -- 1.08434 1.10302 1.10928 1.14010 1.14990 Alpha virt. eigenvalues -- 1.24380 1.25889 1.32021 1.34400 1.37648 Alpha virt. eigenvalues -- 1.43693 1.44181 1.53169 1.74028 1.85148 Alpha virt. eigenvalues -- 1.97549 1.97718 1.98663 2.11095 2.50945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.883092 0.076758 0.084516 -0.090164 -0.017985 0.003114 2 C 0.076758 5.883084 -0.017974 0.003113 0.084567 -0.090179 3 C 0.084516 -0.017974 4.813559 0.545790 0.000262 0.000522 4 O -0.090164 0.003113 0.545790 7.984366 0.000521 -0.000016 5 C -0.017985 0.084567 0.000262 0.000521 4.813568 0.545730 6 O 0.003114 -0.090179 0.000522 -0.000016 0.545730 7.984497 7 O -0.120477 -0.120513 0.087249 -0.078304 0.087259 -0.078314 8 C -0.036596 0.270611 0.000312 -0.000035 -0.022350 0.002989 9 C -0.025204 -0.047135 0.001197 0.000000 0.004391 -0.000001 10 C -0.047150 -0.025222 0.004393 -0.000001 0.001197 0.000000 11 C 0.270684 -0.036594 -0.022357 0.002978 0.000305 -0.000035 12 C -0.053059 -0.020596 -0.007051 -0.002351 0.001817 0.000032 13 C -0.020591 -0.053048 0.001813 0.000032 -0.007060 -0.002359 14 H 0.006184 -0.045840 -0.000146 0.000001 -0.000332 0.003587 15 H -0.000031 0.003005 0.000012 0.000000 -0.000131 0.000000 16 H -0.010671 0.002016 0.008916 0.001490 -0.000566 -0.000003 17 H -0.000101 0.006263 -0.000030 0.000000 0.000015 -0.000010 18 H 0.002011 -0.010672 -0.000564 -0.000002 0.008920 0.001501 19 H 0.006262 -0.000101 0.000015 -0.000010 -0.000030 0.000000 20 H 0.364678 -0.029642 -0.032234 -0.000370 0.003247 -0.000034 21 H -0.029651 0.364686 0.003244 -0.000034 -0.032253 -0.000374 22 H 0.003003 -0.000031 -0.000131 0.000000 0.000012 0.000000 23 H -0.045862 0.006186 -0.000333 0.003590 -0.000146 0.000001 7 8 9 10 11 12 1 C -0.120477 -0.036596 -0.025204 -0.047150 0.270684 -0.053059 2 C -0.120513 0.270611 -0.047135 -0.025222 -0.036594 -0.020596 3 C 0.087249 0.000312 0.001197 0.004393 -0.022357 -0.007051 4 O -0.078304 -0.000035 0.000000 -0.000001 0.002978 -0.002351 5 C 0.087259 -0.022350 0.004391 0.001197 0.000305 0.001817 6 O -0.078314 0.002989 -0.000001 0.000000 -0.000035 0.000032 7 O 8.682099 0.001080 -0.000167 -0.000167 0.001069 0.001141 8 C 0.001080 5.106463 0.360091 -0.061621 -0.008550 -0.049874 9 C -0.000167 0.360091 5.015624 0.612857 -0.061627 -0.024163 10 C -0.000167 -0.061621 0.612857 5.015609 0.360095 -0.055725 11 C 0.001069 -0.008550 -0.061627 0.360095 5.106519 0.338066 12 C 0.001141 -0.049874 -0.024163 -0.055725 0.338066 5.178821 13 C 0.001134 0.338109 -0.055752 -0.024154 -0.049869 0.304675 14 H 0.000103 0.376577 -0.032736 0.006915 -0.000271 0.005231 15 H 0.000000 -0.038763 0.369324 -0.036117 0.004734 -0.000154 16 H -0.000520 0.001902 0.000491 0.005634 -0.035382 0.368631 17 H 0.000015 -0.034782 -0.003783 0.001838 0.002072 -0.032510 18 H -0.000524 -0.035366 0.005636 0.000491 0.001908 -0.035695 19 H 0.000015 0.002078 0.001835 -0.003784 -0.034772 0.376248 20 H 0.002355 0.001776 0.000865 -0.005116 -0.021386 0.004835 21 H 0.002355 -0.021350 -0.005112 0.000865 0.001780 0.000025 22 H 0.000000 0.004734 -0.036116 0.369327 -0.038760 0.002948 23 H 0.000103 -0.000272 0.006916 -0.032735 0.376581 -0.036083 13 14 15 16 17 18 1 C -0.020591 0.006184 -0.000031 -0.010671 -0.000101 0.002011 2 C -0.053048 -0.045840 0.003005 0.002016 0.006263 -0.010672 3 C 0.001813 -0.000146 0.000012 0.008916 -0.000030 -0.000564 4 O 0.000032 0.000001 0.000000 0.001490 0.000000 -0.000002 5 C -0.007060 -0.000332 -0.000131 -0.000566 0.000015 0.008920 6 O -0.002359 0.003587 0.000000 -0.000003 -0.000010 0.001501 7 O 0.001134 0.000103 0.000000 -0.000520 0.000015 -0.000524 8 C 0.338109 0.376577 -0.038763 0.001902 -0.034782 -0.035366 9 C -0.055752 -0.032736 0.369324 0.000491 -0.003783 0.005636 10 C -0.024154 0.006915 -0.036117 0.005634 0.001838 0.000491 11 C -0.049869 -0.000271 0.004734 -0.035382 0.002072 0.001908 12 C 0.304675 0.005231 -0.000154 0.368631 -0.032510 -0.035695 13 C 5.178830 -0.036079 0.002948 -0.035699 0.376243 0.368614 14 H -0.036079 0.582491 -0.005160 -0.000121 -0.002794 -0.001547 15 H 0.002948 -0.005160 0.563630 0.000011 0.000499 -0.000127 16 H -0.035699 -0.000121 0.000011 0.572571 0.003612 -0.006533 17 H 0.376243 -0.002794 0.000499 0.003612 0.576755 -0.032664 18 H 0.368614 -0.001547 -0.000127 -0.006533 -0.032664 0.572544 19 H -0.032507 -0.000134 -0.000004 -0.032663 -0.009721 0.003610 20 H 0.000024 -0.000120 0.000001 0.000082 0.000009 -0.000015 21 H 0.004830 -0.003157 0.000590 -0.000015 -0.000139 0.000082 22 H -0.000154 -0.000115 -0.004530 -0.000127 -0.000004 0.000011 23 H 0.005231 -0.000009 -0.000115 -0.001545 -0.000134 -0.000121 19 20 21 22 23 1 C 0.006262 0.364678 -0.029651 0.003003 -0.045862 2 C -0.000101 -0.029642 0.364686 -0.000031 0.006186 3 C 0.000015 -0.032234 0.003244 -0.000131 -0.000333 4 O -0.000010 -0.000370 -0.000034 0.000000 0.003590 5 C -0.000030 0.003247 -0.032253 0.000012 -0.000146 6 O 0.000000 -0.000034 -0.000374 0.000000 0.000001 7 O 0.000015 0.002355 0.002355 0.000000 0.000103 8 C 0.002078 0.001776 -0.021350 0.004734 -0.000272 9 C 0.001835 0.000865 -0.005112 -0.036116 0.006916 10 C -0.003784 -0.005116 0.000865 0.369327 -0.032735 11 C -0.034772 -0.021386 0.001780 -0.038760 0.376581 12 C 0.376248 0.004835 0.000025 0.002948 -0.036083 13 C -0.032507 0.000024 0.004830 -0.000154 0.005231 14 H -0.000134 -0.000120 -0.003157 -0.000115 -0.000009 15 H -0.000004 0.000001 0.000590 -0.004530 -0.000115 16 H -0.032663 0.000082 -0.000015 -0.000127 -0.001545 17 H -0.009721 0.000009 -0.000139 -0.000004 -0.000134 18 H 0.003610 -0.000015 0.000082 0.000011 -0.000121 19 H 0.576728 -0.000139 0.000009 0.000498 -0.002797 20 H -0.000139 0.526831 -0.005021 0.000592 -0.003156 21 H 0.000009 -0.005021 0.526814 0.000001 -0.000120 22 H 0.000498 0.000592 0.000001 0.563623 -0.005160 23 H -0.002797 -0.003156 -0.000120 -0.005160 0.582499 Mulliken atomic charges: 1 1 C -0.202758 2 C -0.202741 3 C 0.529019 4 O -0.370592 5 C 0.529042 6 O -0.370646 7 O -0.466993 8 C -0.157161 9 C -0.087432 10 C -0.087429 11 C -0.157188 12 C -0.265210 13 C -0.265211 14 H 0.147471 15 H 0.140377 16 H 0.158487 17 H 0.149352 18 H 0.158504 19 H 0.149365 20 H 0.191939 21 H 0.191946 22 H 0.140380 23 H 0.147480 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010820 2 C -0.010795 3 C 0.529019 4 O -0.370592 5 C 0.529042 6 O -0.370646 7 O -0.466993 8 C -0.009690 9 C 0.052945 10 C 0.052951 11 C -0.009708 12 C 0.042642 13 C 0.042645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1858.2782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3209 Y= -0.0020 Z= -1.6264 Tot= 5.5639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9956 YY= -84.4451 ZZ= -70.5236 XY= -0.0008 XZ= 2.5175 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3408 YY= -4.7904 ZZ= 9.1312 XY= -0.0008 XZ= 2.5175 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.0342 YYY= -0.0246 ZZZ= 0.0537 XYY= 30.3482 XXY= 0.0125 XXZ= -9.0573 XZZ= -7.6417 YZZ= 0.0037 YYZ= -3.8984 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1238.2102 YYYY= -882.6944 ZZZZ= -367.1336 XXXY= -0.0365 XXXZ= -3.7971 YYYX= 0.0004 YYYZ= -0.0022 ZZZX= 6.2917 ZZZY= -0.0074 XXYY= -376.1035 XXZZ= -251.8604 YYZZ= -186.1207 XXYZ= -0.0029 YYXZ= 0.6746 ZZXY= 0.0048 N-N= 8.269890605277D+02 E-N=-3.082193969089D+03 KE= 6.091456059915D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G\C10H10O3\SCAN-USER-1\21-Mar-201 3\0\\# opt=modredundant rb3lyp/6-31g geom=connectivity\\TSunfreeze\\0, 1\C,-0.2255517236,-0.9163642446,-0.6413396834\C,-0.0661247159,0.566696 2781,-1.05805324\C,-1.5774217817,-0.9929340869,0.0461101639\O,-2.13262 98702,-1.9509394676,0.5524905275\C,-1.3359861591,1.2513788519,-0.58388 29968\O,-1.6621834945,2.4209250032,-0.674705135\O,-2.1789468935,0.2969 046392,0.0514550583\C,1.2331353767,1.1607760043,-0.4060995006\C,2.3813 923907,0.2608437678,-0.8286495645\C,2.2429416872,-1.0260392061,-0.4666 481451\C,0.9648298765,-1.3317503228,0.2948872612\C,0.9375356114,-0.425 9437886,1.5676548919\C,1.0985763917,1.0672968427,1.1477154577\H,1.3621 148653,2.1977598076,-0.7241302758\H,3.2387045707,0.656498405,-1.363447 3344\H,0.0034339018,-0.585694506,2.1191322962\H,1.9926610833,1.5042161 471,1.6028788175\H,0.2468594098,1.6696847476,1.485261089\H,1.751257776 7,-0.7321918072,2.2321129844\H,-0.2450976347,-1.5903024895,-1.50368287 84\H,-0.001018273,0.6881759473,-2.1439916195\H,2.9742874493,-1.8008887 323,-0.6722191091\H,0.868681675,-2.3857790302,0.5649202747\\Version=EM 64L-G09RevC.01\State=1-A\HF=-612.5635967\RMSD=9.439e-09\RMSF=1.118e-05 \Dipole=2.0814228,-0.381378,-0.5603981\Quadrupole=-3.2261059,-2.903868 5,6.1299743,0.4727288,1.8144469,2.5245209\PG=C01 [X(C10H10O3)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 39 minutes 40.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 22:09:34 2013.