Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3948.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3949. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------- indole_3_acetic_acid_4205 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.9439 1.2522 0.2831 C 0.2314 -2.7599 0.3006 C 1.6402 -2.7405 0.2157 C -0.4969 -1.555 0.3578 C 2.341 -1.5166 0.2052 C 0.9473 1.7617 0.3657 C -1.6105 1.485 0.3035 C 0.2096 -0.3359 0.3486 C 1.6072 -0.319 0.2878 C -0.2178 0.9904 0.3682 C -2.1118 1.6243 -1.052 N 2.0193 0.9561 0.3109 O -3.262 1.9959 -1.2432 O -1.4497 1.3907 -2.0551 H -0.2671 -3.6525 0.318 H 2.1562 -3.6212 0.1609 H -1.5175 -1.5716 0.4061 H 3.3601 -1.497 0.1351 H 0.9858 2.7828 0.3806 H -1.6779 2.4496 0.8124 H -2.2602 0.8001 0.8542 H -3.5708 2.0804 -2.0641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 0.9713 estimate D2E/DX2 ! ! R2 R(2,3) 1.4115 estimate D2E/DX2 ! ! R3 R(2,4) 1.4091 estimate D2E/DX2 ! ! R4 R(2,15) 1.0225 estimate D2E/DX2 ! ! R5 R(3,5) 1.4104 estimate D2E/DX2 ! ! R6 R(3,16) 1.0222 estimate D2E/DX2 ! ! R7 R(4,8) 1.4091 estimate D2E/DX2 ! ! R8 R(4,17) 1.0219 estimate D2E/DX2 ! ! R9 R(5,9) 1.407 estimate D2E/DX2 ! ! R10 R(5,18) 1.0217 estimate D2E/DX2 ! ! R11 R(6,10) 1.3973 estimate D2E/DX2 ! ! R12 R(6,12) 1.3421 estimate D2E/DX2 ! ! R13 R(6,19) 1.0219 estimate D2E/DX2 ! ! R14 R(7,10) 1.4793 estimate D2E/DX2 ! ! R15 R(7,11) 1.4519 estimate D2E/DX2 ! ! R16 R(7,20) 1.0927 estimate D2E/DX2 ! ! R17 R(7,21) 1.0929 estimate D2E/DX2 ! ! R18 R(8,9) 1.399 estimate D2E/DX2 ! ! R19 R(8,10) 1.3936 estimate D2E/DX2 ! ! R20 R(9,12) 1.3402 estimate D2E/DX2 ! ! R21 R(11,13) 1.2238 estimate D2E/DX2 ! ! R22 R(11,14) 1.2244 estimate D2E/DX2 ! ! R23 R(13,22) 0.8811 estimate D2E/DX2 ! ! A1 A(3,2,4) 120.4356 estimate D2E/DX2 ! ! A2 A(3,2,15) 119.9746 estimate D2E/DX2 ! ! A3 A(4,2,15) 119.5895 estimate D2E/DX2 ! ! A4 A(2,3,5) 120.5518 estimate D2E/DX2 ! ! A5 A(2,3,16) 119.6839 estimate D2E/DX2 ! ! A6 A(5,3,16) 119.7643 estimate D2E/DX2 ! ! A7 A(2,4,8) 118.7119 estimate D2E/DX2 ! ! A8 A(2,4,17) 120.2814 estimate D2E/DX2 ! ! A9 A(8,4,17) 121.0066 estimate D2E/DX2 ! ! A10 A(3,5,9) 118.6244 estimate D2E/DX2 ! ! A11 A(3,5,18) 120.8495 estimate D2E/DX2 ! ! A12 A(9,5,18) 120.5257 estimate D2E/DX2 ! ! A13 A(10,6,12) 109.5581 estimate D2E/DX2 ! ! A14 A(10,6,19) 125.6577 estimate D2E/DX2 ! ! A15 A(12,6,19) 124.7694 estimate D2E/DX2 ! ! A16 A(10,7,11) 113.4504 estimate D2E/DX2 ! ! A17 A(10,7,20) 109.4417 estimate D2E/DX2 ! ! A18 A(10,7,21) 109.153 estimate D2E/DX2 ! ! A19 A(11,7,20) 109.1965 estimate D2E/DX2 ! ! A20 A(11,7,21) 108.9833 estimate D2E/DX2 ! ! A21 A(20,7,21) 106.3718 estimate D2E/DX2 ! ! A22 A(4,8,9) 120.7721 estimate D2E/DX2 ! ! A23 A(4,8,10) 132.0318 estimate D2E/DX2 ! ! A24 A(9,8,10) 107.1869 estimate D2E/DX2 ! ! A25 A(5,9,8) 120.8832 estimate D2E/DX2 ! ! A26 A(5,9,12) 130.5772 estimate D2E/DX2 ! ! A27 A(8,9,12) 108.5368 estimate D2E/DX2 ! ! A28 A(6,10,7) 126.8966 estimate D2E/DX2 ! ! A29 A(6,10,8) 105.6401 estimate D2E/DX2 ! ! A30 A(7,10,8) 127.3228 estimate D2E/DX2 ! ! A31 A(7,11,13) 119.9673 estimate D2E/DX2 ! ! A32 A(7,11,14) 124.0448 estimate D2E/DX2 ! ! A33 A(13,11,14) 115.9878 estimate D2E/DX2 ! ! A34 A(1,12,6) 125.3495 estimate D2E/DX2 ! ! A35 A(1,12,9) 125.6101 estimate D2E/DX2 ! ! A36 A(6,12,9) 109.0375 estimate D2E/DX2 ! ! A37 A(11,13,22) 120.27 estimate D2E/DX2 ! ! D1 D(4,2,3,5) 0.8678 estimate D2E/DX2 ! ! D2 D(4,2,3,16) -179.0998 estimate D2E/DX2 ! ! D3 D(15,2,3,5) -179.3219 estimate D2E/DX2 ! ! D4 D(15,2,3,16) 0.7104 estimate D2E/DX2 ! ! D5 D(3,2,4,8) -0.9315 estimate D2E/DX2 ! ! D6 D(3,2,4,17) 179.146 estimate D2E/DX2 ! ! D7 D(15,2,4,8) 179.2575 estimate D2E/DX2 ! ! D8 D(15,2,4,17) -0.665 estimate D2E/DX2 ! ! D9 D(2,3,5,9) 0.3155 estimate D2E/DX2 ! ! D10 D(2,3,5,18) -179.4244 estimate D2E/DX2 ! ! D11 D(16,3,5,9) -179.7168 estimate D2E/DX2 ! ! D12 D(16,3,5,18) 0.5432 estimate D2E/DX2 ! ! D13 D(2,4,8,9) -0.1818 estimate D2E/DX2 ! ! D14 D(2,4,8,10) 178.5642 estimate D2E/DX2 ! ! D15 D(17,4,8,9) 179.7402 estimate D2E/DX2 ! ! D16 D(17,4,8,10) -1.5139 estimate D2E/DX2 ! ! D17 D(3,5,9,8) -1.4353 estimate D2E/DX2 ! ! D18 D(3,5,9,12) 179.2571 estimate D2E/DX2 ! ! D19 D(18,5,9,8) 178.3056 estimate D2E/DX2 ! ! D20 D(18,5,9,12) -1.0021 estimate D2E/DX2 ! ! D21 D(12,6,10,7) -174.3408 estimate D2E/DX2 ! ! D22 D(12,6,10,8) 1.5815 estimate D2E/DX2 ! ! D23 D(19,6,10,7) 4.3139 estimate D2E/DX2 ! ! D24 D(19,6,10,8) -179.7638 estimate D2E/DX2 ! ! D25 D(10,6,12,1) 178.9256 estimate D2E/DX2 ! ! D26 D(10,6,12,9) -0.4854 estimate D2E/DX2 ! ! D27 D(19,6,12,1) 0.2563 estimate D2E/DX2 ! ! D28 D(19,6,12,9) -179.1547 estimate D2E/DX2 ! ! D29 D(11,7,10,6) 89.5584 estimate D2E/DX2 ! ! D30 D(11,7,10,8) -85.5019 estimate D2E/DX2 ! ! D31 D(20,7,10,6) -32.6634 estimate D2E/DX2 ! ! D32 D(20,7,10,8) 152.2763 estimate D2E/DX2 ! ! D33 D(21,7,10,6) -148.7049 estimate D2E/DX2 ! ! D34 D(21,7,10,8) 36.2348 estimate D2E/DX2 ! ! D35 D(10,7,11,13) 178.3269 estimate D2E/DX2 ! ! D36 D(10,7,11,14) -1.6802 estimate D2E/DX2 ! ! D37 D(20,7,11,13) -59.3153 estimate D2E/DX2 ! ! D38 D(20,7,11,14) 120.6776 estimate D2E/DX2 ! ! D39 D(21,7,11,13) 56.4955 estimate D2E/DX2 ! ! D40 D(21,7,11,14) -123.5116 estimate D2E/DX2 ! ! D41 D(4,8,9,5) 1.3849 estimate D2E/DX2 ! ! D42 D(4,8,9,12) -179.1698 estimate D2E/DX2 ! ! D43 D(10,8,9,5) -177.6402 estimate D2E/DX2 ! ! D44 D(10,8,9,12) 1.8052 estimate D2E/DX2 ! ! D45 D(4,8,10,6) 179.1018 estimate D2E/DX2 ! ! D46 D(4,8,10,7) -4.9988 estimate D2E/DX2 ! ! D47 D(9,8,10,6) -2.026 estimate D2E/DX2 ! ! D48 D(9,8,10,7) 173.8733 estimate D2E/DX2 ! ! D49 D(5,9,12,1) -0.86 estimate D2E/DX2 ! ! D50 D(5,9,12,6) 178.5491 estimate D2E/DX2 ! ! D51 D(8,9,12,1) 179.7667 estimate D2E/DX2 ! ! D52 D(8,9,12,6) -0.8242 estimate D2E/DX2 ! ! D53 D(7,11,13,22) -179.8884 estimate D2E/DX2 ! ! D54 D(14,11,13,22) 0.1182 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 124 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.843027 0.000000 3 C 4.200694 1.411489 0.000000 4 C 4.441290 1.409069 2.448019 0.000000 5 C 2.834750 2.450573 1.410377 2.842259 0.000000 6 C 2.062238 4.578386 4.557677 3.617496 3.565867 7 C 4.560392 4.627286 5.331942 3.238001 4.963227 8 C 3.162712 2.424573 2.801139 1.409053 2.440795 9 C 2.062876 2.801960 2.422798 2.441277 1.406958 10 C 3.173662 3.777711 4.170736 2.560677 3.585955 11 C 5.242237 5.151827 5.893729 3.834500 5.592248 12 N 0.971253 4.123754 3.717207 3.555149 2.495778 13 O 6.433963 6.099573 6.970899 4.776805 6.769721 14 O 4.978964 5.059931 5.636562 3.925183 5.284956 15 H 5.862407 1.022516 2.116602 2.110426 3.372978 16 H 4.938161 2.113341 1.022199 3.368515 2.113162 17 H 5.281389 2.117035 3.372484 1.021877 3.864118 18 H 2.784462 3.378028 2.123875 3.863859 1.021696 19 H 2.487247 5.594376 5.564375 4.584259 4.511338 20 H 4.803640 5.571917 6.188940 4.199791 5.678996 21 H 5.254827 4.380427 5.306284 2.983645 5.192239 22 H 6.973993 6.593712 7.456077 5.341404 7.282686 6 7 8 9 10 6 C 0.000000 7 C 2.573475 0.000000 8 C 2.223605 2.574971 0.000000 9 C 2.184227 3.688937 1.399024 0.000000 10 C 1.397272 1.479334 1.393602 2.247580 0.000000 11 C 3.374440 1.451925 3.345588 4.404820 2.450721 12 N 1.342080 3.668138 2.223893 1.340239 2.238097 13 O 4.512385 2.319645 4.474721 5.604626 3.588146 14 O 3.426882 2.365955 3.392963 4.213893 2.747763 15 H 5.548928 5.310258 3.350823 3.824413 4.643433 16 H 5.520778 6.346782 3.823307 3.349930 5.190925 17 H 4.145812 3.059735 2.124414 3.368494 2.873065 18 H 4.061269 5.798926 3.364429 2.117465 4.363813 19 H 1.021934 2.903619 3.214001 3.164793 2.159052 20 H 2.750349 1.092692 3.396583 4.328075 2.111509 21 H 3.383986 1.092917 2.765147 4.065707 2.108034 22 H 5.139915 3.130943 5.094217 6.172539 4.283316 11 12 13 14 15 11 C 0.000000 12 N 4.401133 0.000000 13 O 1.223766 5.602548 0.000000 14 O 1.224400 4.221468 2.076025 0.000000 15 H 5.755383 5.144596 6.581124 5.697720 0.000000 16 H 6.870387 4.581803 7.929704 6.559902 2.428589 17 H 3.562727 4.348251 4.300061 3.851925 2.429281 18 H 6.410414 2.801134 7.612639 6.022455 4.223294 19 H 3.604107 2.099956 4.615164 3.715136 6.556429 20 H 2.084557 4.018872 2.634522 3.065273 6.282548 21 H 2.082049 4.316669 2.613930 3.077295 4.907709 22 H 1.833318 6.176884 0.881121 2.230433 7.032423 16 17 18 19 20 16 H 0.000000 17 H 4.213912 0.000000 18 H 2.441775 4.885692 0.000000 19 H 6.513779 5.022744 4.900435 0.000000 20 H 7.209673 4.044856 6.435513 2.718965 0.000000 21 H 6.287539 2.525343 6.114045 3.833003 1.749763 22 H 8.381969 4.863644 8.103804 5.218479 3.463182 21 22 21 H 0.000000 22 H 3.445768 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.528455 2.853169 0.375925 2 6 0 -2.241710 -1.907392 -0.156274 3 6 0 -3.209792 -0.995923 0.317375 4 6 0 -0.945709 -1.464291 -0.487211 5 6 0 -2.900851 0.373863 0.449297 6 6 0 0.206012 1.959384 -0.291604 7 6 0 1.858674 0.092737 -0.929656 8 6 0 -0.644301 -0.094250 -0.354653 9 6 0 -1.612055 0.811508 0.092923 10 6 0 0.526871 0.628850 -0.572847 11 6 0 2.643884 -0.316786 0.220919 12 7 0 -1.072478 2.038227 0.108926 13 8 0 3.753800 -0.806633 0.060485 14 8 0 2.268847 -0.206239 1.381212 15 1 0 -2.478406 -2.896890 -0.258303 16 1 0 -4.142230 -1.332168 0.567154 17 1 0 -0.242775 -2.128372 -0.817535 18 1 0 -3.595324 1.036161 0.799912 19 1 0 0.846325 2.753176 -0.356755 20 1 0 2.414304 0.845291 -1.494379 21 1 0 1.733458 -0.763274 -1.597515 22 1 0 4.233125 -1.057899 0.755818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6365062 0.5530597 0.4602633 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.6015934209 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.635447820 A.U. after 15 cycles Convg = 0.6699D-08 -V/T = 2.0068 S**2 = 0.0000 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18962 -19.09708 -14.37537 -10.29951 -10.20459 Alpha occ. eigenvalues -- -10.20422 -10.19795 -10.17457 -10.16951 -10.16899 Alpha occ. eigenvalues -- -10.16891 -10.16559 -10.16520 -1.15849 -0.99674 Alpha occ. eigenvalues -- -0.98663 -0.83084 -0.80890 -0.75889 -0.73175 Alpha occ. eigenvalues -- -0.71061 -0.67796 -0.62728 -0.59391 -0.56421 Alpha occ. eigenvalues -- -0.54574 -0.50207 -0.49663 -0.48406 -0.47133 Alpha occ. eigenvalues -- -0.46379 -0.43299 -0.42995 -0.42217 -0.40763 Alpha occ. eigenvalues -- -0.39346 -0.37590 -0.36385 -0.34627 -0.33109 Alpha occ. eigenvalues -- -0.32231 -0.29300 -0.26400 -0.24316 -0.21422 Alpha occ. eigenvalues -- -0.18868 Alpha virt. eigenvalues -- -0.00402 0.02968 0.04224 0.07166 0.08905 Alpha virt. eigenvalues -- 0.09776 0.11105 0.13730 0.15184 0.16660 Alpha virt. eigenvalues -- 0.18260 0.19160 0.19969 0.22148 0.24002 Alpha virt. eigenvalues -- 0.24544 0.28437 0.29283 0.30803 0.33145 Alpha virt. eigenvalues -- 0.34102 0.34821 0.35432 0.39598 0.40592 Alpha virt. eigenvalues -- 0.46841 0.50508 0.51386 0.52601 0.54001 Alpha virt. eigenvalues -- 0.55482 0.55748 0.57190 0.57527 0.59670 Alpha virt. eigenvalues -- 0.60734 0.61023 0.61891 0.62994 0.63514 Alpha virt. eigenvalues -- 0.63946 0.64482 0.64721 0.66227 0.67127 Alpha virt. eigenvalues -- 0.69683 0.72057 0.74216 0.77013 0.79120 Alpha virt. eigenvalues -- 0.81157 0.83469 0.83727 0.84940 0.87469 Alpha virt. eigenvalues -- 0.87695 0.88743 0.88978 0.90216 0.90626 Alpha virt. eigenvalues -- 0.90999 0.93167 0.93511 0.94231 0.96230 Alpha virt. eigenvalues -- 0.98831 0.99455 1.00408 1.00689 1.03571 Alpha virt. eigenvalues -- 1.08014 1.10955 1.11549 1.12675 1.14605 Alpha virt. eigenvalues -- 1.15676 1.21846 1.25685 1.27613 1.29039 Alpha virt. eigenvalues -- 1.33491 1.34936 1.36192 1.38266 1.41878 Alpha virt. eigenvalues -- 1.43008 1.43614 1.46970 1.47275 1.49561 Alpha virt. eigenvalues -- 1.50958 1.51613 1.52969 1.60336 1.63351 Alpha virt. eigenvalues -- 1.64475 1.65330 1.71445 1.75064 1.77391 Alpha virt. eigenvalues -- 1.82235 1.85246 1.86142 1.86905 1.87769 Alpha virt. eigenvalues -- 1.92646 1.93279 1.95460 1.97551 1.98659 Alpha virt. eigenvalues -- 2.01090 2.01822 2.04701 2.06078 2.07946 Alpha virt. eigenvalues -- 2.09759 2.10759 2.13680 2.15369 2.16638 Alpha virt. eigenvalues -- 2.18809 2.20295 2.22781 2.26404 2.26926 Alpha virt. eigenvalues -- 2.28501 2.30200 2.36029 2.40667 2.40722 Alpha virt. eigenvalues -- 2.49509 2.50335 2.54533 2.57979 2.60114 Alpha virt. eigenvalues -- 2.62632 2.63643 2.65321 2.67280 2.68730 Alpha virt. eigenvalues -- 2.70729 2.75186 2.79356 2.84359 2.86332 Alpha virt. eigenvalues -- 2.87624 2.94759 2.95579 3.00718 3.06387 Alpha virt. eigenvalues -- 3.18441 3.24557 3.29804 3.48674 3.90773 Alpha virt. eigenvalues -- 4.05974 4.11150 4.12459 4.17537 4.19200 Alpha virt. eigenvalues -- 4.22868 4.28285 4.38663 4.43429 4.55197 Alpha virt. eigenvalues -- 4.58950 4.83334 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.323292 2 C -0.137786 3 C -0.140098 4 C -0.193178 5 C -0.162206 6 C 0.018133 7 C -0.492212 8 C 0.113882 9 C 0.312088 10 C 0.090554 11 C 0.548806 12 N -0.672879 13 O -0.475533 14 O -0.497015 15 H 0.114774 16 H 0.117168 17 H 0.109616 18 H 0.109448 19 H 0.138610 20 H 0.179189 21 H 0.183030 22 H 0.412315 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.023011 3 C -0.022929 4 C -0.083562 5 C -0.052758 6 C 0.156743 7 C -0.129993 8 C 0.113882 9 C 0.312088 10 C 0.090554 11 C 0.548806 12 N -0.349587 13 O -0.063218 14 O -0.497015 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2410.7734 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8790 Y= 1.8326 Z= -1.2291 Tot= 2.3753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.152379082 RMS 0.023862448 Step number 1 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01039 0.01402 0.01652 0.01944 0.01952 Eigenvalues --- 0.01954 0.01969 0.01972 0.01976 0.01980 Eigenvalues --- 0.02074 0.02136 0.02177 0.02289 0.02323 Eigenvalues --- 0.02470 0.04023 0.05205 0.06777 0.10353 Eigenvalues --- 0.13473 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21988 0.21999 Eigenvalues --- 0.22522 0.22872 0.24464 0.24806 0.24885 Eigenvalues --- 0.25000 0.25000 0.34478 0.34503 0.34646 Eigenvalues --- 0.37994 0.38273 0.40372 0.42522 0.43144 Eigenvalues --- 0.43939 0.43943 0.43989 0.44031 0.44040 Eigenvalues --- 0.44069 0.44075 0.44347 0.45857 0.53122 Eigenvalues --- 0.53839 0.55431 0.76591 0.93460 0.93734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=5.940D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.883D-01. Angle between NR and scaled steps= 26.68 degrees. Angle between quadratic step and forces= 17.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04582392 RMS(Int)= 0.00094585 Iteration 2 RMS(Cart)= 0.00147273 RMS(Int)= 0.00003208 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00003197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83540 0.03772 0.00000 0.04603 0.04603 1.88143 R2 2.66733 0.00168 0.00000 0.00143 0.00143 2.66876 R3 2.66276 -0.01554 0.00000 -0.02180 -0.02179 2.64097 R4 1.93228 0.05275 0.00000 0.07248 0.07248 2.00476 R5 2.66523 -0.01743 0.00000 -0.02434 -0.02435 2.64087 R6 1.93168 0.05279 0.00000 0.07249 0.07249 2.00417 R7 2.66273 -0.00138 0.00000 -0.00150 -0.00149 2.66124 R8 1.93107 0.05328 0.00000 0.07312 0.07312 2.00418 R9 2.65877 -0.00553 0.00000 -0.00703 -0.00705 2.65172 R10 1.93073 0.05427 0.00000 0.07445 0.07445 2.00517 R11 2.64046 -0.01223 0.00000 -0.01789 -0.01797 2.62249 R12 2.53616 0.03608 0.00000 0.04237 0.04232 2.57848 R13 1.93118 0.05052 0.00000 0.06933 0.06933 2.00051 R14 2.79554 0.01503 0.00000 0.02368 0.02368 2.81922 R15 2.74374 0.04321 0.00000 0.06466 0.06466 2.80840 R16 2.06489 0.00462 0.00000 0.00729 0.00729 2.07218 R17 2.06531 0.00475 0.00000 0.00750 0.00750 2.07281 R18 2.64377 0.01726 0.00000 0.02487 0.02495 2.66872 R19 2.63353 0.03972 0.00000 0.05141 0.05141 2.68494 R20 2.53268 0.03560 0.00000 0.04291 0.04295 2.57564 R21 2.31258 0.15238 0.00000 0.12432 0.12432 2.43691 R22 2.31378 0.01842 0.00000 0.01506 0.01506 2.32884 R23 1.66508 0.11450 0.00000 0.10861 0.10861 1.77368 A1 2.10200 0.00479 0.00000 0.00766 0.00769 2.10969 A2 2.09395 -0.00273 0.00000 -0.00458 -0.00460 2.08935 A3 2.08723 -0.00206 0.00000 -0.00308 -0.00309 2.08414 A4 2.10403 0.00416 0.00000 0.00661 0.00662 2.11064 A5 2.08888 -0.00094 0.00000 -0.00076 -0.00077 2.08811 A6 2.09028 -0.00322 0.00000 -0.00585 -0.00585 2.08443 A7 2.07191 0.00019 0.00000 0.00045 0.00050 2.07241 A8 2.09931 0.00017 0.00000 0.00038 0.00035 2.09966 A9 2.11196 -0.00037 0.00000 -0.00083 -0.00085 2.11111 A10 2.07039 -0.00554 0.00000 -0.01044 -0.01045 2.05994 A11 2.10922 0.00140 0.00000 0.00215 0.00216 2.11138 A12 2.10357 0.00415 0.00000 0.00828 0.00829 2.11186 A13 1.91215 0.00053 0.00000 -0.00033 -0.00045 1.91170 A14 2.19314 0.00675 0.00000 0.01582 0.01587 2.20901 A15 2.17764 -0.00725 0.00000 -0.01541 -0.01535 2.16229 A16 1.98008 0.00461 0.00000 0.00972 0.00971 1.98979 A17 1.91012 0.00183 0.00000 0.00542 0.00544 1.91555 A18 1.90508 0.00129 0.00000 0.00416 0.00417 1.90925 A19 1.90584 -0.00335 0.00000 -0.00764 -0.00768 1.89815 A20 1.90212 -0.00276 0.00000 -0.00626 -0.00631 1.89581 A21 1.85654 -0.00206 0.00000 -0.00649 -0.00654 1.84999 A22 2.10787 -0.00990 0.00000 -0.01633 -0.01635 2.09152 A23 2.30439 0.00787 0.00000 0.01368 0.01362 2.31801 A24 1.87076 0.00206 0.00000 0.00272 0.00278 1.87354 A25 2.10981 0.00632 0.00000 0.01210 0.01204 2.12185 A26 2.27900 0.00426 0.00000 0.00503 0.00497 2.28398 A27 1.89432 -0.01058 0.00000 -0.01713 -0.01702 1.87731 A28 2.21476 -0.00494 0.00000 -0.00756 -0.00753 2.20723 A29 1.84377 0.00591 0.00000 0.00776 0.00769 1.85146 A30 2.22220 -0.00094 0.00000 -0.00009 -0.00005 2.22215 A31 2.09382 -0.03980 0.00000 -0.07392 -0.07392 2.01990 A32 2.16499 -0.00707 0.00000 -0.01313 -0.01313 2.15186 A33 2.02437 0.04687 0.00000 0.08706 0.08706 2.11143 A34 2.18776 -0.00075 0.00000 -0.00287 -0.00287 2.18489 A35 2.19231 -0.00140 0.00000 -0.00433 -0.00432 2.18799 A36 1.90306 0.00215 0.00000 0.00720 0.00720 1.91027 A37 2.09911 -0.03234 0.00000 -0.07214 -0.07214 2.02697 D1 0.01515 -0.00025 0.00000 -0.00082 -0.00082 0.01432 D2 -3.12588 -0.00017 0.00000 -0.00058 -0.00058 -3.12646 D3 -3.12976 -0.00014 0.00000 -0.00051 -0.00051 -3.13027 D4 0.01240 -0.00006 0.00000 -0.00026 -0.00026 0.01213 D5 -0.01626 0.00039 0.00000 0.00121 0.00121 -0.01505 D6 3.12669 0.00040 0.00000 0.00114 0.00114 3.12782 D7 3.12863 0.00028 0.00000 0.00090 0.00090 3.12954 D8 -0.01161 0.00029 0.00000 0.00083 0.00083 -0.01078 D9 0.00551 -0.00017 0.00000 -0.00059 -0.00059 0.00491 D10 -3.13155 0.00001 0.00000 -0.00009 -0.00009 -3.13164 D11 -3.13665 -0.00025 0.00000 -0.00084 -0.00084 -3.13749 D12 0.00948 -0.00007 0.00000 -0.00033 -0.00033 0.00915 D13 -0.00317 0.00010 0.00000 0.00011 0.00010 -0.00308 D14 3.11653 0.00130 0.00000 0.00404 0.00403 3.12057 D15 3.13706 0.00010 0.00000 0.00018 0.00017 3.13723 D16 -0.02642 0.00130 0.00000 0.00411 0.00411 -0.02231 D17 -0.02505 0.00056 0.00000 0.00172 0.00171 -0.02334 D18 3.12863 0.00069 0.00000 0.00192 0.00191 3.13053 D19 3.11202 0.00037 0.00000 0.00119 0.00119 3.11321 D20 -0.01749 0.00050 0.00000 0.00140 0.00139 -0.01610 D21 -3.04282 -0.00218 0.00000 -0.00683 -0.00681 -3.04964 D22 0.02760 -0.00164 0.00000 -0.00508 -0.00506 0.02254 D23 0.07529 -0.00113 0.00000 -0.00346 -0.00341 0.07188 D24 -3.13747 -0.00059 0.00000 -0.00170 -0.00165 -3.13912 D25 3.12284 0.00091 0.00000 0.00296 0.00296 3.12580 D26 -0.00847 0.00074 0.00000 0.00230 0.00230 -0.00617 D27 0.00447 -0.00036 0.00000 -0.00090 -0.00084 0.00363 D28 -3.12684 -0.00053 0.00000 -0.00155 -0.00150 -3.12834 D29 1.56309 0.00051 0.00000 0.00154 0.00154 1.56462 D30 -1.49229 -0.00035 0.00000 -0.00078 -0.00078 -1.49307 D31 -0.57008 0.00031 0.00000 0.00069 0.00067 -0.56941 D32 2.65772 -0.00056 0.00000 -0.00163 -0.00164 2.65608 D33 -2.59539 0.00103 0.00000 0.00310 0.00311 -2.59228 D34 0.63242 0.00016 0.00000 0.00078 0.00080 0.63322 D35 3.11239 -0.00019 0.00000 -0.00055 -0.00055 3.11184 D36 -0.02933 -0.00041 0.00000 -0.00125 -0.00125 -0.03057 D37 -1.03525 0.00287 0.00000 0.00751 0.00746 -1.02778 D38 2.10622 0.00265 0.00000 0.00680 0.00677 2.11299 D39 0.98603 -0.00296 0.00000 -0.00790 -0.00787 0.97816 D40 -2.15568 -0.00318 0.00000 -0.00861 -0.00857 -2.16425 D41 0.02417 -0.00051 0.00000 -0.00146 -0.00145 0.02272 D42 -3.12710 -0.00054 0.00000 -0.00153 -0.00151 -3.12862 D43 -3.10041 -0.00155 0.00000 -0.00471 -0.00467 -3.10508 D44 0.03151 -0.00158 0.00000 -0.00478 -0.00473 0.02677 D45 3.12592 0.00057 0.00000 0.00201 0.00202 3.12794 D46 -0.08725 0.00090 0.00000 0.00337 0.00339 -0.08385 D47 -0.03536 0.00152 0.00000 0.00534 0.00539 -0.02997 D48 3.03466 0.00185 0.00000 0.00670 0.00677 3.04143 D49 -0.01501 0.00012 0.00000 0.00058 0.00061 -0.01440 D50 3.11627 0.00029 0.00000 0.00124 0.00127 3.11754 D51 3.13752 0.00016 0.00000 0.00062 0.00064 3.13816 D52 -0.01439 0.00033 0.00000 0.00128 0.00131 -0.01308 D53 -3.13964 -0.00009 0.00000 -0.00031 -0.00032 -3.13996 D54 0.00206 0.00011 0.00000 0.00035 0.00037 0.00243 Item Value Threshold Converged? Maximum Force 0.152379 0.002500 NO RMS Force 0.023862 0.001667 NO Maximum Displacement 0.223252 0.010000 NO RMS Displacement 0.045570 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.865171 0.000000 3 C 4.220174 1.412246 0.000000 4 C 4.476352 1.397540 2.444031 0.000000 5 C 2.868113 2.444647 1.397491 2.847815 0.000000 6 C 2.102045 4.589666 4.576476 3.637358 3.604698 7 C 4.602018 4.664004 5.370744 3.287224 5.012010 8 C 3.202030 2.414338 2.799591 1.408267 2.457352 9 C 2.102291 2.782861 2.401009 2.440591 1.403229 10 C 3.204882 3.797216 4.193621 2.592586 3.621698 11 C 5.316490 5.216237 5.964076 3.908420 5.674319 12 N 0.995611 4.124840 3.720107 3.567434 2.515808 13 O 6.558524 6.208145 7.093440 4.885731 6.905404 14 O 5.051107 5.119491 5.704653 3.990383 5.365664 15 H 5.922393 1.060873 2.145928 2.129498 3.398701 16 H 4.985826 2.144918 1.060562 3.397489 2.129377 17 H 5.351915 2.138600 3.404260 1.060568 3.908329 18 H 2.822804 3.409608 2.145967 3.908825 1.061092 19 H 2.529287 5.643994 5.616234 4.645755 4.578380 20 H 4.847327 5.611231 6.229737 4.252512 5.731507 21 H 5.301993 4.426801 5.353109 3.041032 5.245002 22 H 7.133718 6.734857 7.612731 5.482122 7.453263 6 7 8 9 10 6 C 0.000000 7 C 2.571478 0.000000 8 C 2.244302 2.610461 0.000000 9 C 2.226658 3.734906 1.412225 0.000000 10 C 1.387762 1.491865 1.420808 2.282436 0.000000 11 C 3.406443 1.486142 3.410366 4.483312 2.497665 12 N 1.364473 3.690821 2.239115 1.362969 2.248079 13 O 4.580124 2.352802 4.575728 5.730568 3.661956 14 O 3.459171 2.395408 3.452169 4.289003 2.789707 15 H 5.596628 5.375935 3.376134 3.843628 4.697132 16 H 5.577875 6.423684 3.860067 3.364762 5.252247 17 H 4.187664 3.112255 2.155139 3.407758 2.922513 18 H 4.128703 5.881211 3.419683 2.151450 4.431730 19 H 1.058622 2.926968 3.275058 3.237889 2.190219 20 H 2.755335 1.096548 3.438580 4.381244 2.129282 21 H 3.387157 1.096885 2.801237 4.111905 2.124968 22 H 5.244370 3.205105 5.229371 6.333182 4.393661 11 12 13 14 15 11 C 0.000000 12 N 4.457880 0.000000 13 O 1.289555 5.706365 0.000000 14 O 1.232369 4.276513 2.194889 0.000000 15 H 5.842871 5.184164 6.705923 5.780481 0.000000 16 H 6.977368 4.619555 8.091036 6.663474 2.462569 17 H 3.629126 4.394194 4.382446 3.912836 2.453673 18 H 6.526412 2.844083 7.787337 6.135666 4.279927 19 H 3.651835 2.143204 4.689582 3.762533 6.643047 20 H 2.111640 4.047519 2.633319 3.093421 6.351814 21 H 2.110178 4.343043 2.612125 3.107039 4.978721 22 H 1.900074 6.316547 0.938593 2.347069 7.186367 16 17 18 19 20 16 H 0.000000 17 H 4.272137 0.000000 18 H 2.464724 4.969312 0.000000 19 H 6.602045 5.104476 4.986785 0.000000 20 H 7.288644 4.101620 6.519191 2.737330 0.000000 21 H 6.371213 2.578776 6.202194 3.862961 1.751716 22 H 8.576045 4.975266 8.313161 5.326975 3.511205 21 22 21 H 0.000000 22 H 3.493943 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.565849 2.880583 0.362237 2 6 0 -2.262950 -1.907061 -0.150022 3 6 0 -3.238693 -0.993469 0.305737 4 6 0 -0.972208 -1.477437 -0.470219 5 6 0 -2.945282 0.366965 0.432669 6 6 0 0.205843 1.959368 -0.294321 7 6 0 1.874649 0.104431 -0.916249 8 6 0 -0.664236 -0.108722 -0.347799 9 6 0 -1.655129 0.798140 0.088218 10 6 0 0.525826 0.636422 -0.565077 11 6 0 2.685854 -0.309598 0.258122 12 7 0 -1.097995 2.041990 0.099336 13 8 0 3.845277 -0.806662 -0.009491 14 8 0 2.298316 -0.194823 1.422327 15 1 0 -2.509734 -2.934079 -0.248930 16 1 0 -4.208104 -1.343073 0.556356 17 1 0 -0.242921 -2.173388 -0.799763 18 1 0 -3.675153 1.052592 0.783556 19 1 0 0.857549 2.791296 -0.356418 20 1 0 2.434153 0.858017 -1.483241 21 1 0 1.763323 -0.756878 -1.586256 22 1 0 4.361915 -1.071343 0.728063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6255835 0.5353997 0.4478163 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 744.3366765677 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.684084334 A.U. after 13 cycles Convg = 0.8035D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053537980 RMS 0.008906670 Step number 2 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01039 0.01402 0.01654 0.01944 0.01951 Eigenvalues --- 0.01954 0.01969 0.01972 0.01976 0.02033 Eigenvalues --- 0.02074 0.02137 0.02176 0.02286 0.02322 Eigenvalues --- 0.02470 0.04023 0.05132 0.06752 0.10442 Eigenvalues --- 0.13529 0.15673 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21990 0.21998 Eigenvalues --- 0.22539 0.22882 0.24417 0.24616 0.24819 Eigenvalues --- 0.24892 0.26530 0.34481 0.34508 0.34705 Eigenvalues --- 0.37821 0.38266 0.40403 0.42505 0.43151 Eigenvalues --- 0.43941 0.43954 0.43997 0.44026 0.44056 Eigenvalues --- 0.44059 0.44271 0.45459 0.46163 0.53313 Eigenvalues --- 0.53569 0.55474 0.73875 0.86612 0.98399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.56834 -0.56834 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.08168763 RMS(Int)= 0.00256169 Iteration 2 RMS(Cart)= 0.00407587 RMS(Int)= 0.00030592 Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00030585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.88143 0.01177 0.02616 -0.00267 0.02349 1.90493 R2 2.66876 -0.00043 0.00081 -0.00395 -0.00311 2.66565 R3 2.64097 -0.00699 -0.01238 -0.00656 -0.01890 2.62207 R4 2.00476 0.01893 0.04120 0.00400 0.04520 2.04996 R5 2.64087 -0.00694 -0.01384 -0.00378 -0.01764 2.62323 R6 2.00417 0.01898 0.04120 0.00413 0.04533 2.04950 R7 2.66124 -0.00130 -0.00084 -0.00296 -0.00378 2.65746 R8 2.00418 0.01924 0.04155 0.00444 0.04599 2.05018 R9 2.65172 -0.00314 -0.00400 -0.00413 -0.00818 2.64354 R10 2.00517 0.01925 0.04231 0.00328 0.04560 2.05077 R11 2.62249 -0.00927 -0.01021 -0.01869 -0.02900 2.59349 R12 2.57848 0.01313 0.02405 0.00256 0.02666 2.60514 R13 2.00051 0.01743 0.03940 0.00134 0.04074 2.04125 R14 2.81922 0.00519 0.01346 0.00034 0.01380 2.83302 R15 2.80840 0.02025 0.03675 0.02309 0.05984 2.86825 R16 2.07218 0.00151 0.00414 -0.00026 0.00388 2.07605 R17 2.07281 0.00158 0.00426 -0.00017 0.00409 2.07690 R18 2.66872 0.00666 0.01418 0.00424 0.01843 2.68715 R19 2.68494 0.01514 0.02922 0.00552 0.03461 2.71955 R20 2.57564 0.01380 0.02441 0.00589 0.03044 2.60608 R21 2.43691 0.05354 0.07066 0.00517 0.07583 2.51273 R22 2.32884 -0.01856 0.00856 -0.04138 -0.03282 2.29602 R23 1.77368 0.03429 0.06173 -0.00777 0.05395 1.82764 A1 2.10969 0.00171 0.00437 -0.00061 0.00378 2.11347 A2 2.08935 -0.00150 -0.00261 -0.00484 -0.00746 2.08189 A3 2.08414 -0.00021 -0.00176 0.00546 0.00369 2.08782 A4 2.11064 0.00173 0.00376 0.00181 0.00551 2.11615 A5 2.08811 -0.00066 -0.00044 -0.00273 -0.00314 2.08497 A6 2.08443 -0.00107 -0.00332 0.00093 -0.00237 2.08206 A7 2.07241 0.00087 0.00028 0.00545 0.00574 2.07815 A8 2.09966 -0.00009 0.00020 -0.00028 -0.00009 2.09957 A9 2.11111 -0.00078 -0.00048 -0.00516 -0.00565 2.10546 A10 2.05994 -0.00251 -0.00594 -0.00312 -0.00919 2.05075 A11 2.11138 0.00076 0.00123 0.00136 0.00265 2.11403 A12 2.11186 0.00175 0.00471 0.00174 0.00652 2.11838 A13 1.91170 0.00171 -0.00025 0.00864 0.00766 1.91936 A14 2.20901 0.00509 0.00902 0.03042 0.03931 2.24832 A15 2.16229 -0.00678 -0.00872 -0.03828 -0.04705 2.11524 A16 1.98979 0.00155 0.00552 0.00269 0.00822 1.99801 A17 1.91555 0.00197 0.00309 0.01949 0.02259 1.93815 A18 1.90925 0.00199 0.00237 0.02346 0.02583 1.93509 A19 1.89815 -0.00219 -0.00437 -0.01546 -0.02006 1.87809 A20 1.89581 -0.00202 -0.00358 -0.01438 -0.01823 1.87758 A21 1.84999 -0.00160 -0.00372 -0.01787 -0.02222 1.82777 A22 2.09152 -0.00483 -0.00929 -0.00843 -0.01781 2.07371 A23 2.31801 0.00489 0.00774 0.01259 0.02032 2.33833 A24 1.87354 -0.00004 0.00158 -0.00360 -0.00273 1.87081 A25 2.12185 0.00305 0.00684 0.00546 0.01227 2.13412 A26 2.28398 0.00082 0.00283 -0.00669 -0.00368 2.28029 A27 1.87731 -0.00387 -0.00967 0.00127 -0.00856 1.86875 A28 2.20723 -0.00165 -0.00428 0.00203 -0.00213 2.20510 A29 1.85146 0.00271 0.00437 0.00274 0.00638 1.85783 A30 2.22215 -0.00103 -0.00003 -0.00274 -0.00261 2.21954 A31 2.01990 -0.01946 -0.04201 -0.03639 -0.07842 1.94149 A32 2.15186 0.00773 -0.00747 0.06373 0.05625 2.20811 A33 2.11143 0.01173 0.04948 -0.02735 0.02211 2.13354 A34 2.18489 0.00035 -0.00163 0.00357 0.00204 2.18693 A35 2.18799 0.00011 -0.00246 0.00344 0.00108 2.18907 A36 1.91027 -0.00045 0.00409 -0.00694 -0.00308 1.90719 A37 2.02697 -0.02577 -0.04100 -0.14237 -0.18337 1.84360 D1 0.01432 -0.00024 -0.00047 -0.01153 -0.01201 0.00231 D2 -3.12646 -0.00019 -0.00033 -0.00958 -0.00987 -3.13633 D3 -3.13027 -0.00015 -0.00029 -0.00820 -0.00852 -3.13879 D4 0.01213 -0.00010 -0.00015 -0.00625 -0.00638 0.00576 D5 -0.01505 0.00036 0.00069 0.01678 0.01745 0.00240 D6 3.12782 0.00032 0.00065 0.01256 0.01322 3.14104 D7 3.12954 0.00027 0.00051 0.01348 0.01396 -3.13969 D8 -0.01078 0.00023 0.00047 0.00926 0.00974 -0.00104 D9 0.00491 -0.00017 -0.00034 -0.00781 -0.00809 -0.00317 D10 -3.13164 -0.00006 -0.00005 -0.00523 -0.00518 -3.13681 D11 -3.13749 -0.00022 -0.00048 -0.00976 -0.01023 3.13547 D12 0.00915 -0.00011 -0.00019 -0.00718 -0.00732 0.00183 D13 -0.00308 0.00001 0.00005 -0.00291 -0.00287 -0.00595 D14 3.12057 0.00107 0.00229 0.04428 0.04672 -3.11590 D15 3.13723 0.00005 0.00010 0.00135 0.00137 3.13860 D16 -0.02231 0.00111 0.00234 0.04854 0.05096 0.02865 D17 -0.02334 0.00049 0.00097 0.02176 0.02277 -0.00057 D18 3.13053 0.00047 0.00108 0.01657 0.01786 -3.13479 D19 3.11321 0.00038 0.00068 0.01917 0.01984 3.13305 D20 -0.01610 0.00035 0.00079 0.01398 0.01493 -0.00117 D21 -3.04964 -0.00187 -0.00387 -0.08655 -0.09072 -3.14036 D22 0.02254 -0.00140 -0.00288 -0.05676 -0.05969 -0.03715 D23 0.07188 -0.00093 -0.00194 -0.04466 -0.04556 0.02632 D24 -3.13912 -0.00046 -0.00094 -0.01487 -0.01453 3.12954 D25 3.12580 0.00083 0.00168 0.03502 0.03651 -3.12088 D26 -0.00617 0.00068 0.00131 0.02738 0.02872 0.02256 D27 0.00363 -0.00023 -0.00048 -0.00645 -0.00576 -0.00214 D28 -3.12834 -0.00038 -0.00085 -0.01409 -0.01355 3.14130 D29 1.56462 0.00046 0.00087 0.03396 0.03486 1.59949 D30 -1.49307 -0.00024 -0.00044 -0.00233 -0.00284 -1.49591 D31 -0.56941 0.00073 0.00038 0.03752 0.03796 -0.53145 D32 2.65608 0.00003 -0.00093 0.00124 0.00026 2.65634 D33 -2.59228 0.00040 0.00177 0.03463 0.03646 -2.55582 D34 0.63322 -0.00030 0.00045 -0.00165 -0.00125 0.63197 D35 3.11184 -0.00003 -0.00031 -0.00476 -0.00505 3.10679 D36 -0.03057 -0.00024 -0.00071 -0.01485 -0.01559 -0.04616 D37 -1.02778 0.00196 0.00424 0.01074 0.01474 -1.01304 D38 2.11299 0.00176 0.00385 0.00066 0.00420 2.11719 D39 0.97816 -0.00216 -0.00447 -0.02619 -0.03036 0.94780 D40 -2.16425 -0.00237 -0.00487 -0.03627 -0.04090 -2.20515 D41 0.02272 -0.00041 -0.00083 -0.01665 -0.01756 0.00516 D42 -3.12862 -0.00037 -0.00086 -0.01259 -0.01367 3.14090 D43 -3.10508 -0.00129 -0.00266 -0.05309 -0.05518 3.12292 D44 0.02677 -0.00125 -0.00269 -0.04903 -0.05129 -0.02452 D45 3.12794 0.00056 0.00115 0.02143 0.02232 -3.13293 D46 -0.08385 0.00101 0.00193 0.05182 0.05372 -0.03013 D47 -0.02997 0.00148 0.00307 0.06425 0.06765 0.03768 D48 3.04143 0.00193 0.00384 0.09464 0.09905 3.14048 D49 -0.01440 0.00020 0.00034 0.01112 0.01185 -0.00255 D50 3.11754 0.00035 0.00072 0.01878 0.01966 3.13720 D51 3.13816 0.00014 0.00037 0.00645 0.00740 -3.13762 D52 -0.01308 0.00029 0.00074 0.01411 0.01521 0.00213 D53 -3.13996 -0.00012 -0.00018 -0.00557 -0.00566 3.13756 D54 0.00243 0.00009 0.00021 0.00422 0.00433 0.00676 Item Value Threshold Converged? Maximum Force 0.053538 0.002500 NO RMS Force 0.008907 0.001667 NO Maximum Displacement 0.322027 0.010000 NO RMS Displacement 0.082141 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.874951 0.000000 3 C 4.227097 1.410599 0.000000 4 C 4.495091 1.387539 2.436516 0.000000 5 C 2.884674 2.438894 1.388154 2.847226 0.000000 6 C 2.126681 4.589893 4.579967 3.644694 3.622084 7 C 4.624894 4.693417 5.398596 3.326540 5.044718 8 C 3.228618 2.408101 2.799349 1.406266 2.470511 9 C 2.128278 2.766005 2.382681 2.434591 1.398900 10 C 3.219737 3.812996 4.207980 2.618997 3.642950 11 C 5.422942 5.277895 6.059357 3.954350 5.791916 12 N 1.008044 4.123449 3.717638 3.574631 2.524347 13 O 6.670196 6.280349 7.199720 4.938134 7.030481 14 O 5.278757 5.251735 5.908654 4.082269 5.612044 15 H 5.955341 1.084790 2.159515 2.142442 3.410550 16 H 5.010977 2.161216 1.084550 3.409712 2.139267 17 H 5.393252 2.149677 3.419488 1.084906 3.932051 18 H 2.840577 3.427083 2.159184 3.932436 1.085221 19 H 2.522618 5.668816 5.631758 4.686856 4.598239 20 H 4.868405 5.647550 6.256196 4.306073 5.760638 21 H 5.323819 4.483593 5.394087 3.117693 5.280783 22 H 7.203551 6.760330 7.679179 5.479662 7.539206 6 7 8 9 10 6 C 0.000000 7 C 2.563130 0.000000 8 C 2.252317 2.631658 0.000000 9 C 2.248871 3.763528 1.421979 0.000000 10 C 1.372418 1.499169 1.439121 2.302749 0.000000 11 C 3.445224 1.517810 3.459995 4.581181 2.537098 12 N 1.378579 3.705181 2.252834 1.379078 2.253090 13 O 4.618133 2.352450 4.626218 5.831001 3.693989 14 O 3.575988 2.444307 3.574435 4.500043 2.888605 15 H 5.621324 5.428161 3.393317 3.850611 4.737543 16 H 5.605898 6.475900 3.883715 3.370383 5.290724 17 H 4.209091 3.154277 2.170119 3.426795 2.960251 18 H 4.163649 5.933811 3.456548 2.171488 4.471223 19 H 1.080182 2.960803 3.312576 3.268306 2.215612 20 H 2.765350 1.098600 3.475883 4.415306 2.153472 21 H 3.388291 1.099050 2.843972 4.144918 2.151626 22 H 5.231368 3.175560 5.224338 6.386376 4.374251 11 12 13 14 15 11 C 0.000000 12 N 4.544967 0.000000 13 O 1.329681 5.795928 0.000000 14 O 1.215002 4.475119 2.228925 0.000000 15 H 5.910540 5.207148 6.784000 5.900426 0.000000 16 H 7.102743 4.639168 8.230144 6.902022 2.474610 17 H 3.630890 4.422951 4.384922 3.921585 2.471066 18 H 6.681063 2.864798 7.952305 6.434222 4.309974 19 H 3.723248 2.147048 4.761183 3.888769 6.695007 20 H 2.125895 4.066719 2.587674 3.119846 6.413594 21 H 2.125840 4.360263 2.560061 3.143676 5.060829 22 H 1.842934 6.359471 0.967143 2.240555 7.217477 16 17 18 19 20 16 H 0.000000 17 H 4.302465 0.000000 18 H 2.479822 5.017248 0.000000 19 H 6.638593 5.165628 5.011288 0.000000 20 H 7.337147 4.166179 6.561527 2.785179 0.000000 21 H 6.433178 2.672332 6.252508 3.901585 1.740279 22 H 8.679203 4.919124 8.444888 5.349446 3.461791 21 22 21 H 0.000000 22 H 3.444551 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.645280 2.893362 0.335853 2 6 0 -2.270387 -1.919791 -0.120159 3 6 0 -3.280358 -1.003536 0.240709 4 6 0 -0.976259 -1.493302 -0.382082 5 6 0 -3.016403 0.355390 0.343759 6 6 0 0.181489 1.958971 -0.223253 7 6 0 1.868984 0.151351 -0.897423 8 6 0 -0.674642 -0.123490 -0.280943 9 6 0 -1.710332 0.781509 0.080092 10 6 0 0.514729 0.656643 -0.499706 11 6 0 2.737858 -0.298981 0.262752 12 7 0 -1.154089 2.043128 0.107848 13 8 0 3.904249 -0.773204 -0.164679 14 8 0 2.454407 -0.242297 1.442867 15 1 0 -2.512565 -2.974638 -0.193754 16 1 0 -4.281850 -1.366520 0.444435 17 1 0 -0.209345 -2.209314 -0.658108 18 1 0 -3.793855 1.058037 0.625823 19 1 0 0.805235 2.840073 -0.260584 20 1 0 2.427796 0.916305 -1.453747 21 1 0 1.782363 -0.693694 -1.594780 22 1 0 4.388803 -1.030072 0.631934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6370559 0.5172314 0.4329730 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 738.1085739650 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.697056192 A.U. after 13 cycles Convg = 0.8000D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023940783 RMS 0.002547208 Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.69D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01038 0.01401 0.01632 0.01943 0.01951 Eigenvalues --- 0.01953 0.01968 0.01972 0.01975 0.02009 Eigenvalues --- 0.02077 0.02172 0.02221 0.02280 0.02348 Eigenvalues --- 0.02471 0.04023 0.05028 0.06671 0.10491 Eigenvalues --- 0.13591 0.15630 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16627 0.21918 0.22003 Eigenvalues --- 0.22532 0.22882 0.24175 0.24522 0.24832 Eigenvalues --- 0.25000 0.26555 0.34482 0.34508 0.34734 Eigenvalues --- 0.36833 0.38361 0.40412 0.42336 0.43172 Eigenvalues --- 0.43693 0.43955 0.44005 0.44025 0.44058 Eigenvalues --- 0.44080 0.44286 0.44663 0.46009 0.52603 Eigenvalues --- 0.53377 0.55485 0.68849 0.84605 0.98313 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90331 0.26548 -0.16879 Cosine: 0.982 > 0.840 Length: 0.805 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01860192 RMS(Int)= 0.00020557 Iteration 2 RMS(Cart)= 0.00027623 RMS(Int)= 0.00010447 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90493 -0.00024 0.00550 -0.00457 0.00093 1.90585 R2 2.66565 -0.00009 0.00054 -0.00093 -0.00037 2.66528 R3 2.62207 0.00106 -0.00185 0.00278 0.00095 2.62302 R4 2.04996 0.00125 0.00787 -0.00284 0.00502 2.05498 R5 2.62323 0.00140 -0.00240 0.00434 0.00194 2.62517 R6 2.04950 0.00142 0.00785 -0.00248 0.00538 2.05488 R7 2.65746 -0.00007 0.00011 -0.00070 -0.00059 2.65687 R8 2.05018 0.00156 0.00789 -0.00218 0.00572 2.05589 R9 2.64354 0.00009 -0.00040 -0.00006 -0.00048 2.64306 R10 2.05077 0.00130 0.00816 -0.00305 0.00511 2.05588 R11 2.59349 -0.00011 -0.00023 -0.00225 -0.00256 2.59093 R12 2.60514 0.00146 0.00457 -0.00032 0.00424 2.60937 R13 2.04125 0.00115 0.00776 -0.00330 0.00446 2.04571 R14 2.83302 -0.00098 0.00266 -0.00475 -0.00209 2.83093 R15 2.86825 0.00331 0.00513 0.00647 0.01160 2.87984 R16 2.07605 -0.00050 0.00086 -0.00206 -0.00120 2.07485 R17 2.07690 -0.00053 0.00087 -0.00215 -0.00128 2.07562 R18 2.68715 0.00018 0.00243 -0.00121 0.00125 2.68840 R19 2.71955 0.00158 0.00533 -0.00020 0.00509 2.72463 R20 2.60608 0.00110 0.00431 -0.00043 0.00395 2.61003 R21 2.51273 0.02394 0.01365 0.01595 0.02960 2.54233 R22 2.29602 -0.00534 0.00571 -0.01423 -0.00852 2.28750 R23 1.82764 0.00871 0.01312 0.00122 0.01433 1.84197 A1 2.11347 -0.00006 0.00093 -0.00105 -0.00010 2.11337 A2 2.08189 -0.00010 -0.00005 -0.00111 -0.00119 2.08071 A3 2.08782 0.00016 -0.00088 0.00216 0.00126 2.08909 A4 2.11615 -0.00031 0.00058 -0.00129 -0.00069 2.11546 A5 2.08497 -0.00001 0.00017 -0.00100 -0.00083 2.08414 A6 2.08206 0.00031 -0.00076 0.00229 0.00152 2.08359 A7 2.07815 0.00032 -0.00047 0.00207 0.00160 2.07975 A8 2.09957 -0.00001 0.00007 0.00017 0.00023 2.09980 A9 2.10546 -0.00031 0.00040 -0.00226 -0.00186 2.10359 A10 2.05075 -0.00002 -0.00088 0.00067 -0.00024 2.05051 A11 2.11403 0.00010 0.00011 0.00065 0.00075 2.11478 A12 2.11838 -0.00008 0.00077 -0.00125 -0.00049 2.11789 A13 1.91936 -0.00009 -0.00082 0.00210 0.00075 1.92010 A14 2.24832 0.00151 -0.00112 0.01188 0.01072 2.25904 A15 2.11524 -0.00139 0.00196 -0.01321 -0.01128 2.10395 A16 1.99801 0.00159 0.00084 0.00497 0.00581 2.00383 A17 1.93815 0.00006 -0.00127 0.00456 0.00331 1.94146 A18 1.93509 -0.00010 -0.00179 0.00513 0.00335 1.93844 A19 1.87809 -0.00122 0.00064 -0.00995 -0.00934 1.86876 A20 1.87758 -0.00094 0.00070 -0.00743 -0.00677 1.87080 A21 1.82777 0.00045 0.00104 0.00180 0.00279 1.83056 A22 2.07371 -0.00026 -0.00104 -0.00099 -0.00204 2.07167 A23 2.33833 0.00033 0.00034 0.00264 0.00301 2.34134 A24 1.87081 -0.00005 0.00073 -0.00104 -0.00064 1.87017 A25 2.13412 0.00034 0.00085 0.00063 0.00148 2.13561 A26 2.28029 -0.00040 0.00120 -0.00299 -0.00174 2.27856 A27 1.86875 0.00006 -0.00204 0.00244 0.00025 1.86900 A28 2.20510 0.00055 -0.00107 0.00346 0.00237 2.20747 A29 1.85783 0.00023 0.00068 0.00107 0.00116 1.85900 A30 2.21954 -0.00075 0.00024 -0.00303 -0.00282 2.21672 A31 1.94149 -0.00082 -0.00490 -0.00161 -0.00652 1.93497 A32 2.20811 -0.00044 -0.00766 0.01239 0.00472 2.21283 A33 2.13354 0.00127 0.01256 -0.01069 0.00185 2.13539 A34 2.18693 -0.00004 -0.00068 0.00057 -0.00004 2.18689 A35 2.18907 0.00012 -0.00083 0.00169 0.00093 2.18999 A36 1.90719 -0.00008 0.00151 -0.00224 -0.00095 1.90624 A37 1.84360 0.00262 0.00555 -0.00207 0.00348 1.84709 D1 0.00231 -0.00004 0.00102 -0.00323 -0.00222 0.00010 D2 -3.13633 -0.00004 0.00086 -0.00343 -0.00259 -3.13891 D3 -3.13879 -0.00020 0.00074 -0.00992 -0.00919 3.13521 D4 0.00576 -0.00020 0.00057 -0.01012 -0.00956 -0.00380 D5 0.00240 -0.00014 -0.00148 -0.00365 -0.00514 -0.00274 D6 3.14104 -0.00028 -0.00109 -0.01121 -0.01232 3.12873 D7 -3.13969 0.00002 -0.00120 0.00307 0.00187 -3.13782 D8 -0.00104 -0.00012 -0.00080 -0.00450 -0.00531 -0.00635 D9 -0.00317 0.00013 0.00068 0.00456 0.00524 0.00207 D10 -3.13681 -0.00009 0.00049 -0.00560 -0.00514 3.14124 D11 3.13547 0.00013 0.00085 0.00476 0.00560 3.14108 D12 0.00183 -0.00009 0.00065 -0.00541 -0.00477 -0.00294 D13 -0.00595 0.00022 0.00029 0.00876 0.00905 0.00310 D14 -3.11590 -0.00057 -0.00384 -0.02037 -0.02425 -3.14015 D15 3.13860 0.00036 -0.00010 0.01634 0.01624 -3.12834 D16 0.02865 -0.00043 -0.00423 -0.01278 -0.01705 0.01160 D17 -0.00057 -0.00004 -0.00191 0.00083 -0.00108 -0.00165 D18 -3.13479 -0.00035 -0.00141 -0.01497 -0.01643 3.13197 D19 3.13305 0.00018 -0.00172 0.01103 0.00933 -3.14081 D20 -0.00117 -0.00013 -0.00121 -0.00477 -0.00603 -0.00720 D21 -3.14036 0.00079 0.00762 0.01462 0.02229 -3.11807 D22 -0.03715 0.00143 0.00492 0.05477 0.05976 0.02261 D23 0.02632 -0.00022 0.00383 -0.02086 -0.01731 0.00902 D24 3.12954 0.00043 0.00113 0.01928 0.02017 -3.13348 D25 -3.12088 -0.00072 -0.00303 -0.02523 -0.02820 3.13411 D26 0.02256 -0.00102 -0.00239 -0.03920 -0.04160 -0.01904 D27 -0.00214 0.00024 0.00041 0.00750 0.00766 0.00553 D28 3.14130 -0.00006 0.00106 -0.00648 -0.00574 3.13555 D29 1.59949 0.00049 -0.00311 0.03982 0.03666 1.63615 D30 -1.49591 -0.00032 0.00014 -0.00864 -0.00845 -1.50435 D31 -0.53145 0.00088 -0.00356 0.04577 0.04215 -0.48930 D32 2.65634 0.00007 -0.00030 -0.00269 -0.00296 2.65339 D33 -2.55582 0.00034 -0.00300 0.03761 0.03458 -2.52124 D34 0.63197 -0.00046 0.00026 -0.01084 -0.01053 0.62144 D35 3.10679 -0.00025 0.00040 -0.01360 -0.01323 3.09357 D36 -0.04616 -0.00001 0.00130 -0.00458 -0.00326 -0.04942 D37 -1.01304 0.00000 -0.00016 -0.01185 -0.01208 -1.02512 D38 2.11719 0.00024 0.00074 -0.00282 -0.00211 2.11508 D39 0.94780 -0.00050 0.00161 -0.01801 -0.01638 0.93142 D40 -2.20515 -0.00026 0.00251 -0.00898 -0.00641 -2.21156 D41 0.00516 -0.00014 0.00145 -0.00754 -0.00609 -0.00093 D42 3.14090 0.00011 0.00107 0.00498 0.00610 -3.13618 D43 3.12292 0.00047 0.00455 0.01447 0.01898 -3.14128 D44 -0.02452 0.00071 0.00416 0.02699 0.03118 0.00665 D45 -3.13293 -0.00058 -0.00182 -0.02323 -0.02499 3.12527 D46 -0.03013 0.00012 -0.00462 0.01754 0.01289 -0.01724 D47 0.03768 -0.00130 -0.00563 -0.04994 -0.05552 -0.01784 D48 3.14048 -0.00061 -0.00843 -0.00917 -0.01764 3.12284 D49 -0.00255 0.00014 -0.00104 0.00621 0.00509 0.00254 D50 3.13720 0.00044 -0.00169 0.02020 0.01852 -3.12746 D51 -3.13762 -0.00014 -0.00061 -0.00776 -0.00848 3.13708 D52 0.00213 0.00016 -0.00125 0.00623 0.00495 0.00708 D53 3.13756 0.00003 0.00049 0.00257 0.00300 3.14056 D54 0.00676 -0.00018 -0.00036 -0.00618 -0.00647 0.00029 Item Value Threshold Converged? Maximum Force 0.023941 0.002500 NO RMS Force 0.002547 0.001667 NO Maximum Displacement 0.106556 0.010000 NO RMS Displacement 0.018570 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.877275 0.000000 3 C 4.229631 1.410405 0.000000 4 C 4.496891 1.388040 2.436716 0.000000 5 C 2.885930 2.439142 1.389182 2.846882 0.000000 6 C 2.129143 4.592848 4.583416 3.646651 3.624304 7 C 4.626283 4.695589 5.400568 3.328174 5.045343 8 C 3.231587 2.409394 2.801434 1.405957 2.471882 9 C 2.131119 2.765677 2.383171 2.433429 1.398648 10 C 3.221269 3.817631 4.212478 2.622866 3.645657 11 C 5.432530 5.285040 6.062818 3.966135 5.792936 12 N 1.008535 4.125445 3.719794 3.576031 2.525007 13 O 6.694273 6.287342 7.207545 4.948521 7.040341 14 O 5.297406 5.267830 5.918775 4.105407 5.618293 15 H 5.960224 1.087448 2.160792 2.145863 3.413012 16 H 5.016267 2.162871 1.087394 3.412294 2.143472 17 H 5.397315 2.152779 3.422538 1.087933 3.934693 18 H 2.840303 3.430188 2.162817 3.934805 1.087923 19 H 2.516188 5.674590 5.634905 4.694007 4.597947 20 H 4.874369 5.653240 6.264087 4.309078 5.768447 21 H 5.327734 4.487970 5.400738 3.118595 5.287335 22 H 7.240761 6.777942 7.696647 5.502687 7.558726 6 7 8 9 10 6 C 0.000000 7 C 2.562463 0.000000 8 C 2.254409 2.631215 0.000000 9 C 2.251644 3.763709 1.422642 0.000000 10 C 1.371062 1.498062 1.441812 2.304909 0.000000 11 C 3.470779 1.523948 3.472778 4.586049 2.546090 12 N 1.380821 3.706125 2.255248 1.381170 2.254408 13 O 4.651830 2.364922 4.642276 5.845280 3.710841 14 O 3.620760 2.448887 3.600356 4.512669 2.904348 15 H 5.627042 5.433122 3.397191 3.852923 4.745011 16 H 5.612404 6.480609 3.888636 3.374055 5.298093 17 H 4.212013 3.155391 2.171222 3.428230 2.964450 18 H 4.166269 5.935855 3.460037 2.173226 4.474868 19 H 1.082545 2.972244 3.318868 3.270066 2.221988 20 H 2.760441 1.097964 3.477363 4.421505 2.154375 21 H 3.381990 1.098372 2.842318 4.148836 2.152530 22 H 5.283154 3.196530 5.254355 6.412087 4.402700 11 12 13 14 15 11 C 0.000000 12 N 4.555632 0.000000 13 O 1.345346 5.818998 0.000000 14 O 1.210494 4.495954 2.240093 0.000000 15 H 5.918646 5.211841 6.788953 5.916154 0.000000 16 H 7.107585 4.644230 8.238858 6.912788 2.475202 17 H 3.641862 4.426465 4.389188 3.942876 2.475822 18 H 6.682517 2.865074 7.964644 6.439905 4.314967 19 H 3.766677 2.144305 4.815281 3.951705 6.704251 20 H 2.123763 4.071643 2.592323 3.115456 6.421847 21 H 2.125602 4.363051 2.554504 3.143193 5.067848 22 H 1.864268 6.395916 0.974729 2.260538 7.231446 16 17 18 19 20 16 H 0.000000 17 H 4.307404 0.000000 18 H 2.485782 5.022604 0.000000 19 H 6.643990 5.175724 5.008540 0.000000 20 H 7.348259 4.166963 6.571150 2.788246 0.000000 21 H 6.442837 2.669938 6.261440 3.903869 1.741107 22 H 8.696735 4.935380 8.466575 5.423489 3.473110 21 22 21 H 0.000000 22 H 3.448121 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.658711 2.890819 0.349409 2 6 0 -2.268164 -1.924000 -0.134222 3 6 0 -3.277263 -1.015544 0.247442 4 6 0 -0.977593 -1.489916 -0.403763 5 6 0 -3.014814 0.343412 0.366545 6 6 0 0.164274 1.970038 -0.252374 7 6 0 1.869079 0.165288 -0.886989 8 6 0 -0.678910 -0.120299 -0.295817 9 6 0 -1.713569 0.776099 0.091303 10 6 0 0.512945 0.666351 -0.494525 11 6 0 2.742306 -0.293183 0.274775 12 7 0 -1.165095 2.043498 0.113753 13 8 0 3.914354 -0.781267 -0.170233 14 8 0 2.466087 -0.244799 1.452340 15 1 0 -2.507915 -2.981865 -0.211587 16 1 0 -4.278509 -1.385688 0.454627 17 1 0 -0.206008 -2.203244 -0.685575 18 1 0 -3.793749 1.043646 0.660671 19 1 0 0.771707 2.864757 -0.301431 20 1 0 2.434363 0.932868 -1.431783 21 1 0 1.791176 -0.677632 -1.586873 22 1 0 4.410036 -1.049091 0.625170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6245316 0.5152421 0.4314995 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 736.7699578232 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.697864515 A.U. after 12 cycles Convg = 0.3692D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011009705 RMS 0.001101080 Step number 4 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.81D-01 RLast= 1.51D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01014 0.01388 0.01648 0.01943 0.01952 Eigenvalues --- 0.01954 0.01969 0.01971 0.01976 0.02009 Eigenvalues --- 0.02076 0.02171 0.02252 0.02276 0.02468 Eigenvalues --- 0.03422 0.04022 0.05002 0.06632 0.10407 Eigenvalues --- 0.13618 0.15508 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16673 0.22001 0.22216 Eigenvalues --- 0.22524 0.22872 0.23379 0.24496 0.24855 Eigenvalues --- 0.25030 0.26690 0.34341 0.34493 0.34525 Eigenvalues --- 0.36846 0.38426 0.40408 0.42263 0.43152 Eigenvalues --- 0.43291 0.43955 0.44005 0.44027 0.44058 Eigenvalues --- 0.44084 0.44319 0.44723 0.46107 0.51187 Eigenvalues --- 0.53429 0.55502 0.59789 0.81646 0.98222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.83788 0.17660 0.04461 -0.05910 Cosine: 0.934 > 0.710 Length: 0.763 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01726078 RMS(Int)= 0.00009027 Iteration 2 RMS(Cart)= 0.00014618 RMS(Int)= 0.00002496 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90585 -0.00075 0.00291 -0.00360 -0.00069 1.90517 R2 2.66528 -0.00013 0.00010 -0.00041 -0.00031 2.66497 R3 2.62302 0.00058 -0.00171 0.00275 0.00104 2.62405 R4 2.05498 -0.00060 0.00412 -0.00376 0.00037 2.05535 R5 2.62517 0.00055 -0.00201 0.00324 0.00123 2.62641 R6 2.05488 -0.00055 0.00407 -0.00355 0.00052 2.05540 R7 2.65687 -0.00020 -0.00005 -0.00054 -0.00059 2.65628 R8 2.05589 -0.00046 0.00406 -0.00328 0.00078 2.05667 R9 2.64306 0.00001 -0.00046 0.00020 -0.00026 2.64280 R10 2.05588 -0.00057 0.00423 -0.00380 0.00044 2.05631 R11 2.59093 0.00042 -0.00107 0.00097 -0.00012 2.59081 R12 2.60937 -0.00004 0.00220 -0.00100 0.00118 2.61056 R13 2.04571 -0.00050 0.00396 -0.00360 0.00037 2.04608 R14 2.83093 -0.00101 0.00194 -0.00464 -0.00270 2.82822 R15 2.87984 -0.00012 0.00281 -0.00004 0.00276 2.88261 R16 2.07485 -0.00007 0.00068 -0.00107 -0.00039 2.07446 R17 2.07562 -0.00020 0.00071 -0.00141 -0.00070 2.07493 R18 2.68840 -0.00041 0.00154 -0.00199 -0.00044 2.68796 R19 2.72463 -0.00012 0.00271 -0.00144 0.00128 2.72591 R20 2.61003 -0.00055 0.00234 -0.00201 0.00034 2.61037 R21 2.54233 0.01101 0.00365 0.01317 0.01682 2.55916 R22 2.28750 -0.00114 0.00180 -0.00518 -0.00338 2.28412 R23 1.84197 0.00103 0.00488 -0.00009 0.00478 1.84675 A1 2.11337 -0.00004 0.00053 -0.00051 0.00002 2.11339 A2 2.08071 0.00009 -0.00019 0.00019 0.00000 2.08071 A3 2.08909 -0.00005 -0.00033 0.00033 -0.00001 2.08908 A4 2.11546 -0.00015 0.00058 -0.00105 -0.00046 2.11499 A5 2.08414 0.00008 0.00004 -0.00010 -0.00006 2.08408 A6 2.08359 0.00007 -0.00063 0.00115 0.00052 2.08411 A7 2.07975 -0.00006 -0.00015 0.00032 0.00018 2.07993 A8 2.09980 0.00001 -0.00002 0.00011 0.00008 2.09988 A9 2.10359 0.00005 0.00017 -0.00039 -0.00023 2.10337 A10 2.05051 0.00001 -0.00071 0.00064 -0.00007 2.05044 A11 2.11478 0.00003 0.00004 0.00030 0.00035 2.11513 A12 2.11789 -0.00004 0.00066 -0.00094 -0.00027 2.11762 A13 1.92010 -0.00021 -0.00004 -0.00002 -0.00009 1.92001 A14 2.25904 0.00033 -0.00023 0.00415 0.00393 2.26297 A15 2.10395 -0.00011 0.00024 -0.00401 -0.00375 2.10020 A16 2.00383 -0.00064 -0.00025 -0.00161 -0.00186 2.00196 A17 1.94146 0.00027 0.00011 0.00204 0.00215 1.94361 A18 1.93844 0.00042 0.00008 0.00343 0.00351 1.94195 A19 1.86876 0.00001 0.00077 -0.00406 -0.00331 1.86545 A20 1.87080 -0.00009 0.00046 -0.00351 -0.00307 1.86773 A21 1.83056 0.00006 -0.00116 0.00382 0.00261 1.83317 A22 2.07167 0.00019 -0.00089 0.00072 -0.00017 2.07151 A23 2.34134 -0.00028 0.00061 -0.00051 0.00010 2.34144 A24 1.87017 0.00009 0.00023 -0.00020 0.00004 1.87021 A25 2.13561 0.00005 0.00065 -0.00014 0.00050 2.13610 A26 2.27856 -0.00019 0.00052 -0.00127 -0.00075 2.27781 A27 1.86900 0.00014 -0.00117 0.00139 0.00024 1.86924 A28 2.20747 0.00041 -0.00086 0.00245 0.00163 2.20910 A29 1.85900 -0.00014 0.00036 -0.00026 0.00010 1.85909 A30 2.21672 -0.00027 0.00042 -0.00219 -0.00173 2.21499 A31 1.93497 -0.00121 -0.00445 -0.00146 -0.00592 1.92905 A32 2.21283 0.00001 -0.00073 0.00304 0.00230 2.21513 A33 2.13539 0.00121 0.00516 -0.00159 0.00356 2.13895 A34 2.18689 -0.00013 -0.00013 -0.00024 -0.00037 2.18652 A35 2.18999 -0.00001 -0.00039 0.00084 0.00045 2.19044 A36 1.90624 0.00014 0.00054 -0.00054 -0.00002 1.90622 A37 1.84709 0.00062 -0.00748 0.00909 0.00160 1.84869 D1 0.00010 0.00004 0.00014 0.00098 0.00112 0.00122 D2 -3.13891 -0.00003 0.00024 -0.00201 -0.00176 -3.14068 D3 3.13521 0.00014 0.00134 0.00244 0.00377 3.13898 D4 -0.00380 0.00007 0.00144 -0.00055 0.00089 -0.00291 D5 -0.00274 0.00000 0.00116 -0.00211 -0.00096 -0.00370 D6 3.12873 0.00018 0.00226 0.00294 0.00519 3.13392 D7 -3.13782 -0.00010 -0.00005 -0.00357 -0.00362 -3.14144 D8 -0.00635 0.00009 0.00105 0.00148 0.00253 -0.00383 D9 0.00207 -0.00006 -0.00100 -0.00047 -0.00147 0.00059 D10 3.14124 0.00001 0.00075 -0.00106 -0.00030 3.14093 D11 3.14108 0.00001 -0.00111 0.00252 0.00141 -3.14070 D12 -0.00294 0.00008 0.00065 0.00193 0.00258 -0.00036 D13 0.00310 -0.00002 -0.00150 0.00271 0.00119 0.00429 D14 -3.14015 0.00039 0.00485 0.00665 0.01150 -3.12865 D15 -3.12834 -0.00020 -0.00260 -0.00236 -0.00498 -3.13332 D16 0.01160 0.00021 0.00375 0.00158 0.00533 0.01693 D17 -0.00165 0.00004 0.00061 0.00115 0.00176 0.00011 D18 3.13197 0.00009 0.00304 -0.00211 0.00092 3.13289 D19 -3.14081 -0.00003 -0.00115 0.00174 0.00058 -3.14022 D20 -0.00720 0.00001 0.00128 -0.00153 -0.00025 -0.00745 D21 -3.11807 -0.00081 -0.00533 -0.01952 -0.02484 3.14027 D22 0.02261 -0.00101 -0.01085 -0.01562 -0.02647 -0.00386 D23 0.00902 -0.00014 0.00194 -0.01002 -0.00798 0.00104 D24 -3.13348 -0.00034 -0.00358 -0.00613 -0.00961 3.14010 D25 3.13411 0.00051 0.00527 0.00809 0.01334 -3.13573 D26 -0.01904 0.00081 0.00730 0.01441 0.02170 0.00266 D27 0.00553 -0.00010 -0.00138 -0.00050 -0.00177 0.00376 D28 3.13555 0.00021 0.00065 0.00582 0.00659 -3.14104 D29 1.63615 0.00004 -0.00535 0.01928 0.01393 1.65008 D30 -1.50435 0.00027 0.00128 0.01460 0.01588 -1.48847 D31 -0.48930 0.00029 -0.00624 0.02427 0.01803 -0.47127 D32 2.65339 0.00053 0.00039 0.01959 0.01998 2.67337 D33 -2.52124 -0.00022 -0.00489 0.01611 0.01122 -2.51002 D34 0.62144 0.00002 0.00174 0.01143 0.01317 0.63461 D35 3.09357 0.00009 0.00204 -0.00425 -0.00221 3.09135 D36 -0.04942 -0.00022 0.00023 -0.01298 -0.01275 -0.06217 D37 -1.02512 0.00000 0.00261 -0.00581 -0.00322 -1.02834 D38 2.11508 -0.00030 0.00080 -0.01454 -0.01376 2.10133 D39 0.93142 0.00004 0.00175 -0.00492 -0.00315 0.92828 D40 -2.21156 -0.00026 -0.00006 -0.01364 -0.01368 -2.22524 D41 -0.00093 -0.00000 0.00065 -0.00229 -0.00164 -0.00257 D42 -3.13618 -0.00004 -0.00128 0.00031 -0.00097 -3.13715 D43 -3.14128 -0.00031 -0.00415 -0.00525 -0.00938 3.13253 D44 0.00665 -0.00034 -0.00608 -0.00265 -0.00871 -0.00206 D45 3.12527 0.00044 0.00449 0.00751 0.01199 3.13726 D46 -0.01724 0.00025 -0.00111 0.01144 0.01036 -0.00688 D47 -0.01784 0.00082 0.01030 0.01113 0.02146 0.00361 D48 3.12284 0.00063 0.00469 0.01506 0.01982 -3.14053 D49 0.00254 0.00001 -0.00062 0.00235 0.00176 0.00430 D50 -3.12746 -0.00030 -0.00264 -0.00398 -0.00661 -3.13408 D51 3.13708 0.00004 0.00152 -0.00054 0.00103 3.13811 D52 0.00708 -0.00026 -0.00050 -0.00686 -0.00735 -0.00027 D53 3.14056 -0.00020 -0.00059 -0.00590 -0.00649 3.13408 D54 0.00029 0.00009 0.00113 0.00237 0.00351 0.00380 Item Value Threshold Converged? Maximum Force 0.011010 0.002500 NO RMS Force 0.001101 0.001667 YES Maximum Displacement 0.065828 0.010000 NO RMS Displacement 0.017299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.877171 0.000000 3 C 4.229910 1.410242 0.000000 4 C 4.496412 1.388589 2.437066 0.000000 5 C 2.885484 2.439249 1.389834 2.846817 0.000000 6 C 2.129215 4.593764 4.584616 3.646945 3.624704 7 C 4.625731 4.693829 5.399154 3.325809 5.043739 8 C 3.231434 2.409724 2.801994 1.405645 2.471895 9 C 2.131215 2.765529 2.383558 2.432841 1.398510 10 C 3.221186 3.818647 4.213663 2.623263 3.646118 11 C 5.448312 5.269488 6.056982 3.944887 5.794780 12 N 1.008171 4.125590 3.720209 3.575821 2.524612 13 O 6.713305 6.277310 7.206696 4.934435 7.046831 14 O 5.325783 5.252663 5.918765 4.081161 5.629585 15 H 5.960336 1.087642 2.160807 2.146509 3.413464 16 H 5.016957 2.162918 1.087671 3.412928 2.144606 17 H 5.397113 2.153667 3.423259 1.088345 3.935076 18 H 2.839264 3.430667 2.163807 3.934971 1.088154 19 H 2.512996 5.675871 5.635372 4.695494 4.596831 20 H 4.869883 5.657638 6.266258 4.314260 5.767938 21 H 5.321678 4.493343 5.402034 3.126828 5.285309 22 H 7.271697 6.770012 7.701937 5.488955 7.574176 6 7 8 9 10 6 C 0.000000 7 C 2.562167 0.000000 8 C 2.254989 2.629396 0.000000 9 C 2.252286 3.762237 1.422408 0.000000 10 C 1.370999 1.496631 1.442489 2.305300 0.000000 11 C 3.476070 1.525410 3.462732 4.588210 2.544607 12 N 1.381448 3.705755 2.255404 1.381350 2.254798 13 O 4.661677 2.368448 4.639121 5.852171 3.714322 14 O 3.627972 2.450062 3.591089 4.522504 2.904551 15 H 5.628065 5.431303 3.397593 3.852982 4.746077 16 H 5.613930 6.479428 3.889470 3.374842 5.299557 17 H 4.212279 3.152773 2.171147 3.428009 2.964737 18 H 4.166208 5.934299 3.460057 2.173130 4.475067 19 H 1.082738 2.976647 3.320304 3.269717 2.224125 20 H 2.759337 1.097759 3.480361 4.421041 2.154488 21 H 3.381063 1.098004 2.846135 4.147044 2.153492 22 H 5.298667 3.203506 5.254963 6.426978 4.410848 11 12 13 14 15 11 C 0.000000 12 N 4.567008 0.000000 13 O 1.354247 5.833908 0.000000 14 O 1.208704 4.517108 2.248662 0.000000 15 H 5.899247 5.212174 6.774114 5.895620 0.000000 16 H 7.103010 4.644980 8.238833 6.915353 2.475218 17 H 3.610491 4.426549 4.364492 3.904904 2.476737 18 H 6.689332 2.864157 7.975747 6.459155 4.315893 19 H 3.779346 2.142773 4.832524 3.963683 6.705888 20 H 2.122388 4.068983 2.591224 3.109766 6.427048 21 H 2.124291 4.359078 2.550399 3.144883 5.074527 22 H 1.874872 6.420602 0.977258 2.274090 7.216718 16 17 18 19 20 16 H 0.000000 17 H 4.308372 0.000000 18 H 2.487507 5.023223 0.000000 19 H 6.644512 5.177947 5.006062 0.000000 20 H 7.350341 4.173846 6.568984 2.790506 0.000000 21 H 6.443689 2.683416 6.257457 3.906149 1.742400 22 H 8.703542 4.907212 8.488863 5.445731 3.472862 21 22 21 H 0.000000 22 H 3.448752 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.682454 2.888412 0.342300 2 6 0 -2.253386 -1.931729 -0.134223 3 6 0 -3.273305 -1.029398 0.232313 4 6 0 -0.962159 -1.489211 -0.389351 5 6 0 -3.021434 0.332418 0.349175 6 6 0 0.156409 1.978135 -0.226501 7 6 0 1.867327 0.187482 -0.883024 8 6 0 -0.674486 -0.117429 -0.283071 9 6 0 -1.719776 0.772640 0.088939 10 6 0 0.511875 0.678795 -0.481444 11 6 0 2.738809 -0.294613 0.272389 12 7 0 -1.180697 2.044204 0.114352 13 8 0 3.916561 -0.777076 -0.190338 14 8 0 2.467608 -0.260311 1.449775 15 1 0 -2.485396 -2.991353 -0.213803 16 1 0 -4.275028 -1.405920 0.426761 17 1 0 -0.182990 -2.197550 -0.664393 18 1 0 -3.808458 1.028855 0.631397 19 1 0 0.756698 2.878518 -0.262335 20 1 0 2.435744 0.966439 -1.407621 21 1 0 1.794322 -0.642336 -1.598345 22 1 0 4.419851 -1.057929 0.598873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6226024 0.5158635 0.4310255 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 736.5660731877 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698082927 A.U. after 11 cycles Convg = 0.9345D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004421796 RMS 0.000489193 Step number 5 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.02D-01 RLast= 7.99D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00919 0.01357 0.01659 0.01945 0.01952 Eigenvalues --- 0.01954 0.01969 0.01975 0.01977 0.02025 Eigenvalues --- 0.02075 0.02178 0.02243 0.02286 0.02467 Eigenvalues --- 0.04020 0.04137 0.05017 0.06630 0.10608 Eigenvalues --- 0.13618 0.15428 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16436 0.21998 0.22234 Eigenvalues --- 0.22559 0.22782 0.22967 0.24475 0.24854 Eigenvalues --- 0.25008 0.26640 0.34485 0.34521 0.34584 Eigenvalues --- 0.37810 0.38275 0.40420 0.42619 0.43150 Eigenvalues --- 0.43841 0.43954 0.43995 0.44015 0.44057 Eigenvalues --- 0.44076 0.44253 0.45511 0.46619 0.51003 Eigenvalues --- 0.53356 0.55038 0.55716 0.79991 0.98155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.26005 -0.09881 -0.16248 -0.00645 0.00769 Cosine: 0.959 > 0.670 Length: 1.044 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01558137 RMS(Int)= 0.00007644 Iteration 2 RMS(Cart)= 0.00013786 RMS(Int)= 0.00001311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90517 -0.00043 -0.00041 -0.00042 -0.00083 1.90434 R2 2.66497 -0.00008 -0.00015 -0.00015 -0.00029 2.66468 R3 2.62405 0.00016 0.00061 -0.00003 0.00059 2.62464 R4 2.05535 -0.00074 0.00029 -0.00147 -0.00117 2.05417 R5 2.62641 0.00007 0.00084 -0.00045 0.00039 2.62680 R6 2.05540 -0.00075 0.00039 -0.00155 -0.00116 2.05424 R7 2.65628 -0.00008 -0.00023 -0.00024 -0.00047 2.65582 R8 2.05667 -0.00074 0.00051 -0.00154 -0.00103 2.05564 R9 2.64280 0.00002 -0.00008 -0.00010 -0.00018 2.64262 R10 2.05631 -0.00073 0.00031 -0.00143 -0.00112 2.05519 R11 2.59081 0.00033 -0.00027 0.00087 0.00060 2.59141 R12 2.61056 -0.00036 0.00063 -0.00058 0.00005 2.61061 R13 2.04608 -0.00064 0.00023 -0.00121 -0.00098 2.04510 R14 2.82822 -0.00028 -0.00124 -0.00040 -0.00164 2.82659 R15 2.88261 -0.00056 0.00202 -0.00192 0.00009 2.88270 R16 2.07446 -0.00005 -0.00036 0.00008 -0.00027 2.07419 R17 2.07493 -0.00003 -0.00045 0.00015 -0.00030 2.07463 R18 2.68796 -0.00033 -0.00013 -0.00074 -0.00087 2.68709 R19 2.72591 -0.00045 0.00071 -0.00083 -0.00012 2.72579 R20 2.61037 -0.00071 0.00036 -0.00137 -0.00101 2.60936 R21 2.55916 0.00442 0.00810 0.00449 0.01258 2.57174 R22 2.28412 -0.00011 -0.00233 0.00067 -0.00166 2.28246 R23 1.84675 -0.00145 0.00265 -0.00235 0.00030 1.84705 A1 2.11339 -0.00000 -0.00007 0.00026 0.00018 2.11357 A2 2.08071 0.00009 -0.00015 0.00066 0.00051 2.08122 A3 2.08908 -0.00009 0.00022 -0.00092 -0.00070 2.08838 A4 2.11499 -0.00001 -0.00029 0.00022 -0.00007 2.11492 A5 2.08408 0.00006 -0.00014 0.00046 0.00032 2.08441 A6 2.08411 -0.00005 0.00043 -0.00068 -0.00025 2.08386 A7 2.07993 -0.00014 0.00029 -0.00089 -0.00060 2.07933 A8 2.09988 0.00001 0.00006 -0.00013 -0.00007 2.09981 A9 2.10337 0.00013 -0.00035 0.00101 0.00067 2.10403 A10 2.05044 0.00000 0.00003 -0.00026 -0.00023 2.05021 A11 2.11513 -0.00002 0.00019 -0.00010 0.00009 2.11522 A12 2.11762 0.00001 -0.00022 0.00037 0.00014 2.11776 A13 1.92001 -0.00012 0.00009 -0.00044 -0.00038 1.91963 A14 2.26297 -0.00013 0.00258 -0.00196 0.00061 2.26358 A15 2.10020 0.00026 -0.00262 0.00240 -0.00023 2.09997 A16 2.00196 -0.00010 0.00037 -0.00134 -0.00097 2.00099 A17 1.94361 0.00001 0.00102 -0.00064 0.00038 1.94399 A18 1.94195 -0.00009 0.00139 -0.00091 0.00048 1.94243 A19 1.86545 -0.00001 -0.00228 0.00035 -0.00193 1.86351 A20 1.86773 0.00017 -0.00182 0.00228 0.00047 1.86820 A21 1.83317 0.00005 0.00121 0.00053 0.00173 1.83490 A22 2.07151 0.00021 -0.00022 0.00085 0.00062 2.07213 A23 2.34144 -0.00032 0.00038 -0.00148 -0.00110 2.34034 A24 1.87021 0.00011 -0.00011 0.00062 0.00048 1.87069 A25 2.13610 -0.00006 0.00026 -0.00017 0.00010 2.13620 A26 2.27781 -0.00001 -0.00051 0.00047 -0.00003 2.27778 A27 1.86924 0.00007 0.00024 -0.00027 -0.00005 1.86920 A28 2.20910 0.00024 0.00087 0.00065 0.00149 2.21059 A29 1.85909 -0.00019 0.00015 -0.00056 -0.00047 1.85863 A30 2.21499 -0.00005 -0.00090 -0.00010 -0.00103 2.21396 A31 1.92905 -0.00041 -0.00192 -0.00283 -0.00477 1.92428 A32 2.21513 0.00036 0.00139 0.00170 0.00308 2.21821 A33 2.13895 0.00005 0.00053 0.00124 0.00175 2.14070 A34 2.18652 -0.00010 -0.00008 -0.00047 -0.00055 2.18597 A35 2.19044 -0.00004 0.00030 -0.00017 0.00013 2.19058 A36 1.90622 0.00014 -0.00021 0.00064 0.00041 1.90662 A37 1.84869 -0.00006 0.00176 -0.00348 -0.00172 1.84697 D1 0.00122 -0.00001 -0.00004 -0.00026 -0.00031 0.00091 D2 -3.14068 0.00003 -0.00086 0.00207 0.00121 -3.13947 D3 3.13898 -0.00002 -0.00049 -0.00015 -0.00064 3.13834 D4 -0.00291 0.00002 -0.00130 0.00218 0.00088 -0.00203 D5 -0.00370 0.00003 -0.00111 0.00244 0.00133 -0.00236 D6 3.13392 -0.00001 -0.00066 0.00103 0.00037 3.13429 D7 -3.14144 0.00004 -0.00067 0.00233 0.00166 -3.13978 D8 -0.00383 0.00000 -0.00022 0.00092 0.00070 -0.00313 D9 0.00059 -0.00001 0.00048 -0.00160 -0.00112 -0.00052 D10 3.14093 0.00005 -0.00090 0.00381 0.00292 -3.13934 D11 -3.14070 -0.00005 0.00129 -0.00392 -0.00264 3.13985 D12 -0.00036 0.00002 -0.00009 0.00148 0.00140 0.00104 D13 0.00429 -0.00002 0.00177 -0.00267 -0.00090 0.00339 D14 -3.12865 -0.00007 -0.00101 -0.00101 -0.00202 -3.13067 D15 -3.13332 0.00001 0.00132 -0.00125 0.00007 -3.13325 D16 0.01693 -0.00004 -0.00146 0.00041 -0.00105 0.01588 D17 0.00011 0.00001 0.00024 0.00131 0.00156 0.00167 D18 3.13289 0.00009 -0.00245 0.00728 0.00484 3.13773 D19 -3.14022 -0.00005 0.00162 -0.00411 -0.00249 3.14048 D20 -0.00745 0.00002 -0.00107 0.00186 0.00080 -0.00665 D21 3.14027 0.00013 -0.00270 0.00227 -0.00045 3.13982 D22 -0.00386 0.00018 0.00286 0.00158 0.00445 0.00059 D23 0.00104 -0.00005 -0.00478 -0.00156 -0.00640 -0.00536 D24 3.14010 0.00000 0.00078 -0.00225 -0.00150 3.13860 D25 -3.13573 -0.00014 -0.00114 -0.00349 -0.00463 -3.14036 D26 0.00266 -0.00020 -0.00112 -0.00498 -0.00610 -0.00344 D27 0.00376 0.00002 0.00079 -0.00008 0.00067 0.00443 D28 -3.14104 -0.00004 0.00082 -0.00156 -0.00079 3.14135 D29 1.65008 0.00013 0.00948 0.01563 0.02511 1.67519 D30 -1.48847 0.00007 0.00278 0.01646 0.01924 -1.46923 D31 -0.47127 0.00022 0.01143 0.01665 0.02809 -0.44318 D32 2.67337 0.00016 0.00473 0.01748 0.02222 2.69559 D33 -2.51002 0.00021 0.00842 0.01697 0.02539 -2.48464 D34 0.63461 0.00014 0.00172 0.01780 0.01952 0.65413 D35 3.09135 -0.00020 -0.00270 -0.01358 -0.01628 3.07508 D36 -0.06217 -0.00002 -0.00381 -0.00373 -0.00754 -0.06971 D37 -1.02834 -0.00027 -0.00286 -0.01504 -0.01790 -1.04624 D38 2.10133 -0.00009 -0.00397 -0.00519 -0.00916 2.09216 D39 0.92828 -0.00014 -0.00336 -0.01324 -0.01660 0.91168 D40 -2.22524 0.00005 -0.00448 -0.00339 -0.00786 -2.23311 D41 -0.00257 0.00000 -0.00138 0.00082 -0.00056 -0.00313 D42 -3.13715 -0.00006 0.00076 -0.00394 -0.00317 -3.14033 D43 3.13253 0.00004 0.00073 -0.00044 0.00027 3.13280 D44 -0.00206 -0.00002 0.00286 -0.00520 -0.00234 -0.00440 D45 3.13726 -0.00005 -0.00095 0.00072 -0.00023 3.13704 D46 -0.00688 0.00000 0.00468 0.00003 0.00469 -0.00219 D47 0.00361 -0.00010 -0.00350 0.00225 -0.00126 0.00236 D48 -3.14053 -0.00004 0.00214 0.00156 0.00366 -3.13687 D49 0.00430 0.00001 0.00126 -0.00052 0.00073 0.00503 D50 -3.13408 0.00006 0.00123 0.00097 0.00220 -3.13188 D51 3.13811 0.00007 -0.00112 0.00476 0.00363 -3.14145 D52 -0.00027 0.00013 -0.00114 0.00625 0.00510 0.00483 D53 3.13408 0.00005 -0.00119 0.00368 0.00248 3.13656 D54 0.00380 -0.00013 -0.00014 -0.00567 -0.00581 -0.00201 Item Value Threshold Converged? Maximum Force 0.004422 0.002500 NO RMS Force 0.000489 0.001667 YES Maximum Displacement 0.077372 0.010000 NO RMS Displacement 0.015605 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.876159 0.000000 3 C 4.229285 1.410087 0.000000 4 C 4.495329 1.388901 2.437325 0.000000 5 C 2.884743 2.439244 1.390042 2.847059 0.000000 6 C 2.128576 4.593363 4.584442 3.646386 3.624497 7 C 4.625065 4.691079 5.396933 3.322673 5.042160 8 C 3.230206 2.409355 2.801591 1.405397 2.471472 9 C 2.130418 2.765243 2.383489 2.432678 1.398416 10 C 3.220676 3.818059 4.213371 2.622366 3.646005 11 C 5.454331 5.246789 6.040588 3.921857 5.786252 12 N 1.007731 4.124763 3.719667 3.574994 2.524021 13 O 6.725764 6.250102 7.188075 4.908076 7.039011 14 O 5.339191 5.223111 5.898721 4.052238 5.621688 15 H 5.958769 1.087021 2.160476 2.145849 3.413137 16 H 5.015841 2.162475 1.087058 3.412748 2.144133 17 H 5.395645 2.153449 3.422906 1.087799 3.934770 18 H 2.838770 3.430123 2.163550 3.934616 1.087560 19 H 2.511837 5.674974 5.634570 4.694541 4.595892 20 H 4.867417 5.661790 6.269452 4.317809 5.769503 21 H 5.317127 4.499792 5.405603 3.133929 5.286038 22 H 7.288471 6.735262 7.678379 5.456287 7.564956 6 7 8 9 10 6 C 0.000000 7 C 2.562624 0.000000 8 C 2.254797 2.627889 0.000000 9 C 2.252199 3.761005 1.421946 0.000000 10 C 1.371315 1.495765 1.442428 2.305292 0.000000 11 C 3.486669 1.525460 3.451407 4.583395 2.543135 12 N 1.381476 3.705343 2.254562 1.380814 2.254777 13 O 4.677334 2.369890 4.628773 5.849536 3.715969 14 O 3.646630 2.451196 3.578956 4.520122 2.905957 15 H 5.626862 5.427397 3.396451 3.852084 4.744552 16 H 5.613121 6.476581 3.888460 3.374122 5.298654 17 H 4.211556 3.149500 2.170874 3.427448 2.963710 18 H 4.165720 5.932529 3.459091 2.172632 4.474588 19 H 1.082221 2.978257 3.319719 3.268958 2.224275 20 H 2.755494 1.097615 3.482625 4.421705 2.153887 21 H 3.376366 1.097845 2.849479 4.146743 2.152950 22 H 5.318451 3.204718 5.242538 6.424403 4.412950 11 12 13 14 15 11 C 0.000000 12 N 4.571115 0.000000 13 O 1.360906 5.843071 0.000000 14 O 1.207825 4.527499 2.254919 0.000000 15 H 5.871276 5.210696 6.738744 5.858317 0.000000 16 H 7.084837 4.643841 8.217653 6.892730 2.475253 17 H 3.581295 4.425429 4.328559 3.867690 2.475739 18 H 6.683184 2.863508 7.971401 6.455084 4.315213 19 H 3.798223 2.142232 4.859148 3.992693 6.704216 20 H 2.120868 4.067471 2.596504 3.106352 6.431132 21 H 2.124570 4.355763 2.542594 3.147628 5.081784 22 H 1.879580 6.432833 0.977418 2.280390 7.170954 16 17 18 19 20 16 H 0.000000 17 H 4.307676 0.000000 18 H 2.486950 5.022317 0.000000 19 H 6.643048 5.176998 5.004848 0.000000 20 H 7.353312 4.178381 6.569611 2.784460 0.000000 21 H 6.447030 2.694854 6.256591 3.899800 1.743312 22 H 8.676483 4.862540 8.484287 5.479004 3.476177 21 22 21 H 0.000000 22 H 3.442460 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.703978 2.881739 0.356283 2 6 0 -2.231327 -1.940137 -0.142056 3 6 0 -3.260637 -1.048408 0.223577 4 6 0 -0.943438 -1.484907 -0.393360 5 6 0 -3.021930 0.315694 0.343832 6 6 0 0.142466 1.991582 -0.217393 7 6 0 1.869257 0.216628 -0.876766 8 6 0 -0.669444 -0.110965 -0.282222 9 6 0 -1.723495 0.768223 0.089173 10 6 0 0.510769 0.695822 -0.474029 11 6 0 2.732034 -0.290771 0.274403 12 7 0 -1.195234 2.043526 0.123687 13 8 0 3.909942 -0.780290 -0.199907 14 8 0 2.457548 -0.279147 1.450568 15 1 0 -2.452219 -3.001327 -0.223888 16 1 0 -4.258444 -1.434486 0.415984 17 1 0 -0.157492 -2.185045 -0.667956 18 1 0 -3.815106 1.003441 0.627839 19 1 0 0.734224 2.897194 -0.247256 20 1 0 2.441447 1.009182 -1.375979 21 1 0 1.803590 -0.595983 -1.612032 22 1 0 4.409166 -1.080456 0.584964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6139034 0.5182645 0.4319154 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 736.6952578325 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698141230 A.U. after 11 cycles Convg = 0.9767D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001638126 RMS 0.000217927 Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 7.02D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00590 0.01325 0.01659 0.01944 0.01952 Eigenvalues --- 0.01954 0.01969 0.01975 0.01976 0.02071 Eigenvalues --- 0.02142 0.02185 0.02273 0.02441 0.02489 Eigenvalues --- 0.04015 0.04218 0.05035 0.06670 0.10599 Eigenvalues --- 0.13668 0.15648 0.15993 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16887 0.21998 0.22225 Eigenvalues --- 0.22557 0.22889 0.23655 0.24431 0.24770 Eigenvalues --- 0.25053 0.27748 0.34486 0.34525 0.34935 Eigenvalues --- 0.37443 0.38490 0.40420 0.42350 0.43147 Eigenvalues --- 0.43892 0.43962 0.44018 0.44055 0.44058 Eigenvalues --- 0.44127 0.44178 0.44705 0.45876 0.52945 Eigenvalues --- 0.53505 0.55351 0.57133 0.77355 0.98863 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.05247 0.15106 -0.13235 -0.07781 -0.00487 DIIS coeff's: 0.01150 Cosine: 0.940 > 0.500 Length: 0.922 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01271779 RMS(Int)= 0.00006885 Iteration 2 RMS(Cart)= 0.00011029 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90434 -0.00003 -0.00080 0.00046 -0.00034 1.90399 R2 2.66468 0.00001 -0.00010 0.00000 -0.00010 2.66458 R3 2.62464 -0.00002 0.00069 -0.00038 0.00031 2.62495 R4 2.05417 -0.00031 -0.00076 -0.00013 -0.00089 2.05328 R5 2.62680 -0.00003 0.00081 -0.00060 0.00021 2.62701 R6 2.05424 -0.00034 -0.00071 -0.00021 -0.00092 2.05332 R7 2.65582 0.00010 -0.00014 0.00016 0.00002 2.65583 R8 2.05564 -0.00039 -0.00063 -0.00034 -0.00097 2.05467 R9 2.64262 0.00010 0.00004 0.00011 0.00015 2.64277 R10 2.05519 -0.00033 -0.00077 -0.00014 -0.00091 2.05428 R11 2.59141 0.00012 0.00022 0.00029 0.00051 2.59192 R12 2.61061 -0.00031 -0.00012 -0.00022 -0.00034 2.61028 R13 2.04510 -0.00028 -0.00073 -0.00002 -0.00074 2.04436 R14 2.82659 0.00021 -0.00115 0.00094 -0.00021 2.82638 R15 2.88270 -0.00062 0.00025 -0.00135 -0.00109 2.88161 R16 2.07419 0.00006 -0.00029 0.00032 0.00003 2.07422 R17 2.07463 0.00000 -0.00036 0.00019 -0.00018 2.07445 R18 2.68709 -0.00007 -0.00046 -0.00000 -0.00046 2.68663 R19 2.72579 -0.00030 -0.00021 -0.00019 -0.00040 2.72539 R20 2.60936 -0.00028 -0.00040 -0.00036 -0.00076 2.60860 R21 2.57174 -0.00009 0.00426 0.00199 0.00625 2.57799 R22 2.28246 -0.00003 -0.00134 0.00052 -0.00081 2.28164 R23 1.84705 -0.00164 0.00040 -0.00163 -0.00123 1.84582 A1 2.11357 -0.00002 -0.00011 0.00010 -0.00001 2.11356 A2 2.08122 0.00003 0.00005 0.00030 0.00034 2.08157 A3 2.08838 -0.00001 0.00006 -0.00040 -0.00034 2.08805 A4 2.11492 0.00005 -0.00026 0.00036 0.00010 2.11502 A5 2.08441 0.00000 -0.00002 0.00020 0.00018 2.08458 A6 2.08386 -0.00005 0.00028 -0.00056 -0.00028 2.08358 A7 2.07933 -0.00006 0.00007 -0.00048 -0.00041 2.07892 A8 2.09981 -0.00000 0.00003 -0.00012 -0.00010 2.09971 A9 2.10403 0.00006 -0.00010 0.00060 0.00050 2.10454 A10 2.05021 0.00003 0.00014 -0.00014 -0.00000 2.05020 A11 2.11522 -0.00004 0.00009 -0.00020 -0.00012 2.11510 A12 2.11776 0.00000 -0.00022 0.00034 0.00012 2.11788 A13 1.91963 -0.00000 -0.00003 -0.00016 -0.00021 1.91942 A14 2.26358 -0.00024 0.00115 -0.00184 -0.00069 2.26289 A15 2.09997 0.00024 -0.00109 0.00200 0.00090 2.10087 A16 2.00099 0.00000 -0.00018 -0.00004 -0.00022 2.00077 A17 1.94399 -0.00016 0.00048 -0.00136 -0.00088 1.94311 A18 1.94243 0.00002 0.00076 -0.00029 0.00046 1.94289 A19 1.86351 0.00016 -0.00122 0.00141 0.00019 1.86371 A20 1.86820 -0.00002 -0.00089 0.00068 -0.00020 1.86800 A21 1.83490 0.00000 0.00104 -0.00031 0.00074 1.83564 A22 2.07213 0.00012 0.00016 0.00046 0.00062 2.07275 A23 2.34034 -0.00010 -0.00011 -0.00067 -0.00078 2.33956 A24 1.87069 -0.00002 -0.00003 0.00021 0.00017 1.87086 A25 2.13620 -0.00012 -0.00001 -0.00030 -0.00030 2.13590 A26 2.27778 0.00007 -0.00031 0.00052 0.00022 2.27800 A27 1.86920 0.00005 0.00032 -0.00022 0.00008 1.86928 A28 2.21059 0.00002 0.00068 0.00002 0.00069 2.21129 A29 1.85863 -0.00005 -0.00005 -0.00016 -0.00024 1.85839 A30 2.21396 0.00003 -0.00059 0.00014 -0.00046 2.21350 A31 1.92428 0.00041 -0.00055 -0.00025 -0.00081 1.92346 A32 2.21821 0.00031 0.00074 0.00130 0.00202 2.22023 A33 2.14070 -0.00073 -0.00020 -0.00108 -0.00130 2.13940 A34 2.18597 -0.00001 -0.00009 -0.00018 -0.00027 2.18571 A35 2.19058 -0.00001 0.00021 -0.00014 0.00007 2.19064 A36 1.90662 0.00002 -0.00011 0.00033 0.00021 1.90683 A37 1.84697 0.00001 0.00253 -0.00244 0.00009 1.84706 D1 0.00091 0.00000 0.00014 -0.00014 0.00001 0.00092 D2 -3.13947 -0.00001 -0.00041 0.00006 -0.00035 -3.13981 D3 3.13834 0.00000 0.00014 -0.00017 -0.00002 3.13832 D4 -0.00203 -0.00001 -0.00041 0.00003 -0.00038 -0.00241 D5 -0.00236 -0.00001 -0.00062 0.00022 -0.00040 -0.00276 D6 3.13429 -0.00002 0.00010 -0.00062 -0.00052 3.13377 D7 -3.13978 -0.00001 -0.00062 0.00025 -0.00037 -3.14015 D8 -0.00313 -0.00002 0.00010 -0.00059 -0.00049 -0.00361 D9 -0.00052 0.00002 0.00007 0.00044 0.00052 -0.00000 D10 -3.13934 -0.00003 -0.00024 -0.00028 -0.00052 -3.13985 D11 3.13985 0.00003 0.00063 0.00025 0.00087 3.14073 D12 0.00104 -0.00002 0.00031 -0.00048 -0.00016 0.00088 D13 0.00339 0.00000 0.00086 -0.00062 0.00025 0.00364 D14 -3.13067 -0.00004 0.00015 -0.00231 -0.00216 -3.13283 D15 -3.13325 0.00001 0.00014 0.00023 0.00037 -3.13288 D16 0.01588 -0.00004 -0.00057 -0.00147 -0.00204 0.01384 D17 0.00167 -0.00003 0.00019 -0.00087 -0.00068 0.00099 D18 3.13773 -0.00006 -0.00087 -0.00051 -0.00138 3.13635 D19 3.14048 0.00002 0.00051 -0.00014 0.00036 3.14084 D20 -0.00665 -0.00001 -0.00055 0.00021 -0.00034 -0.00699 D21 3.13982 0.00000 -0.00281 0.00145 -0.00137 3.13845 D22 0.00059 -0.00000 -0.00045 0.00126 0.00081 0.00140 D23 -0.00536 0.00003 -0.00285 0.00079 -0.00208 -0.00744 D24 3.13860 0.00002 -0.00048 0.00060 0.00010 3.13869 D25 -3.14036 -0.00000 0.00019 -0.00158 -0.00138 3.14144 D26 -0.00344 0.00005 0.00092 -0.00004 0.00088 -0.00256 D27 0.00443 -0.00002 0.00027 -0.00099 -0.00074 0.00369 D28 3.14135 0.00003 0.00100 0.00055 0.00152 -3.14032 D29 1.67519 0.00018 0.00651 0.01801 0.02452 1.69971 D30 -1.46923 0.00018 0.00367 0.01824 0.02191 -1.44732 D31 -0.44318 0.00008 0.00788 0.01723 0.02511 -0.41807 D32 2.69559 0.00009 0.00504 0.01746 0.02250 2.71809 D33 -2.48464 0.00017 0.00580 0.01866 0.02445 -2.46018 D34 0.65413 0.00018 0.00295 0.01889 0.02184 0.67597 D35 3.07508 0.00009 -0.00221 -0.00300 -0.00520 3.06987 D36 -0.06971 -0.00020 -0.00310 -0.01341 -0.01652 -0.08623 D37 -1.04624 0.00001 -0.00264 -0.00371 -0.00634 -1.05258 D38 2.09216 -0.00028 -0.00354 -0.01412 -0.01765 2.07451 D39 0.91168 0.00007 -0.00238 -0.00312 -0.00550 0.90618 D40 -2.23311 -0.00021 -0.00328 -0.01352 -0.01681 -2.24992 D41 -0.00313 0.00002 -0.00066 0.00097 0.00030 -0.00283 D42 -3.14033 0.00004 0.00018 0.00068 0.00086 -3.13947 D43 3.13280 0.00005 -0.00012 0.00224 0.00211 3.13490 D44 -0.00440 0.00008 0.00072 0.00195 0.00266 -0.00173 D45 3.13704 -0.00000 0.00048 -0.00041 0.00007 3.13711 D46 -0.00219 -0.00001 0.00288 -0.00060 0.00226 0.00007 D47 0.00236 -0.00005 -0.00016 -0.00197 -0.00214 0.00022 D48 -3.13687 -0.00005 0.00224 -0.00216 0.00005 -3.13682 D49 0.00503 0.00000 0.00067 0.00001 0.00068 0.00571 D50 -3.13188 -0.00005 -0.00006 -0.00153 -0.00159 -3.13347 D51 -3.14145 -0.00002 -0.00026 0.00033 0.00006 -3.14139 D52 0.00483 -0.00008 -0.00099 -0.00121 -0.00221 0.00262 D53 3.13656 -0.00017 -0.00094 -0.00602 -0.00695 3.12961 D54 -0.00201 0.00010 -0.00008 0.00383 0.00374 0.00173 Item Value Threshold Converged? Maximum Force 0.001638 0.002500 YES RMS Force 0.000218 0.001667 YES Maximum Displacement 0.053576 0.010000 NO RMS Displacement 0.012721 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.875942 0.000000 3 C 4.229159 1.410035 0.000000 4 C 4.495021 1.389062 2.437414 0.000000 5 C 2.884579 2.439365 1.390153 2.847257 0.000000 6 C 2.128115 4.593196 4.584233 3.646154 3.624310 7 C 4.624974 4.689668 5.395770 3.321040 5.041480 8 C 3.229594 2.409214 2.801223 1.405406 2.471121 9 C 2.129928 2.765483 2.383648 2.432923 1.398495 10 C 3.220399 3.817583 4.212925 2.621747 3.645748 11 C 5.462078 5.223953 6.023182 3.899148 5.776241 12 N 1.007549 4.124570 3.719492 3.574761 2.523854 13 O 6.735392 6.230161 7.173643 4.889218 7.032127 14 O 5.352823 5.196931 5.879357 4.027259 5.612001 15 H 5.958119 1.086550 2.160256 2.145400 3.412953 16 H 5.015256 2.162137 1.086572 3.412474 2.143660 17 H 5.394945 2.153108 3.422458 1.087284 3.934449 18 H 2.838938 3.429716 2.163179 3.934333 1.087078 19 H 2.511937 5.674386 5.634178 4.693709 4.595681 20 H 4.863888 5.666432 6.272934 4.322002 5.771336 21 H 5.313064 4.509260 5.412214 3.143949 5.289620 22 H 7.300618 6.709621 7.659605 5.432765 7.555875 6 7 8 9 10 6 C 0.000000 7 C 2.563208 0.000000 8 C 2.254638 2.627298 0.000000 9 C 2.251891 3.760525 1.421702 0.000000 10 C 1.371586 1.495654 1.442216 2.305068 0.000000 11 C 3.497233 1.524881 3.440078 4.577795 2.542372 12 N 1.381298 3.705338 2.254111 1.380411 2.254688 13 O 4.688697 2.371369 4.621422 5.847002 3.717719 14 O 3.662257 2.451500 3.568249 4.516392 2.907539 15 H 5.626148 5.425249 3.395809 3.851859 4.743479 16 H 5.612381 6.474929 3.887611 3.373717 5.297714 17 H 4.211159 3.147756 2.170759 3.427256 2.963010 18 H 4.165464 5.931754 3.458376 2.172374 4.474161 19 H 1.081827 2.978357 3.319060 3.268501 2.223823 20 H 2.751112 1.097629 3.484869 4.422285 2.153174 21 H 3.371968 1.097753 2.854757 4.148631 2.153112 22 H 5.331794 3.205374 5.233236 6.420956 4.414392 11 12 13 14 15 11 C 0.000000 12 N 4.576185 0.000000 13 O 1.364214 5.850021 0.000000 14 O 1.207394 4.537574 2.256704 0.000000 15 H 5.844048 5.210019 6.713348 5.826484 0.000000 16 H 7.066040 4.643149 8.201415 6.871596 2.475227 17 H 3.553089 4.424864 4.303463 3.836635 2.475001 18 H 6.676048 2.863417 7.967141 6.449272 4.314589 19 H 3.816323 2.142287 4.877429 4.017022 6.703026 20 H 2.120522 4.064957 2.600114 3.101538 6.436057 21 H 2.123849 4.353043 2.540518 3.151620 5.092309 22 H 1.882043 6.441352 0.976768 2.282096 7.138167 16 17 18 19 20 16 H 0.000000 17 H 4.306955 0.000000 18 H 2.486201 5.021516 0.000000 19 H 6.642187 5.175892 5.004842 0.000000 20 H 7.356598 4.183658 6.570475 2.775960 0.000000 21 H 6.453466 2.708868 6.258427 3.891649 1.743744 22 H 8.655324 4.831526 8.478626 5.501096 3.476485 21 22 21 H 0.000000 22 H 3.441874 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.722263 2.877126 0.364746 2 6 0 -2.213566 -1.946510 -0.150969 3 6 0 -3.249614 -1.063848 0.217423 4 6 0 -0.928688 -1.480807 -0.399369 5 6 0 -3.021087 0.301587 0.343471 6 6 0 0.131267 2.002654 -0.208488 7 6 0 1.871529 0.241273 -0.871104 8 6 0 -0.665490 -0.105202 -0.282728 9 6 0 -1.725905 0.764851 0.091123 10 6 0 0.509566 0.710134 -0.468354 11 6 0 2.723926 -0.294233 0.274284 12 7 0 -1.207376 2.043591 0.129660 13 8 0 3.905928 -0.778676 -0.204533 14 8 0 2.447978 -0.298507 1.449714 15 1 0 -2.426183 -3.008549 -0.237338 16 1 0 -4.244425 -1.457583 0.407062 17 1 0 -0.137755 -2.173868 -0.675556 18 1 0 -3.819402 0.981942 0.629039 19 1 0 0.717066 2.911800 -0.233835 20 1 0 2.447230 1.046828 -1.344854 21 1 0 1.812978 -0.552824 -1.626778 22 1 0 4.401509 -1.091943 0.576709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6068638 0.5203290 0.4326957 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 736.8522324399 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698162520 A.U. after 11 cycles Convg = 0.6656D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002234330 RMS 0.000258726 Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 6.66D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00279 0.01317 0.01657 0.01944 0.01952 Eigenvalues --- 0.01954 0.01969 0.01977 0.01986 0.02079 Eigenvalues --- 0.02175 0.02272 0.02288 0.02467 0.03326 Eigenvalues --- 0.04017 0.04284 0.05084 0.06698 0.10471 Eigenvalues --- 0.13798 0.15284 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16019 0.17214 0.22002 0.22233 Eigenvalues --- 0.22551 0.22887 0.23878 0.24465 0.24959 Eigenvalues --- 0.25134 0.27507 0.34514 0.34526 0.34948 Eigenvalues --- 0.36315 0.38573 0.40421 0.42231 0.43178 Eigenvalues --- 0.43379 0.43956 0.44010 0.44030 0.44058 Eigenvalues --- 0.44136 0.44279 0.44632 0.46012 0.52406 Eigenvalues --- 0.53475 0.55534 0.73480 0.78374 0.99618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.13708 0.19808 -0.34215 -0.02706 0.03045 DIIS coeff's: -0.00330 0.00690 Cosine: 0.989 > 0.500 Length: 0.898 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01922857 RMS(Int)= 0.00013060 Iteration 2 RMS(Cart)= 0.00023047 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90399 0.00014 -0.00075 0.00051 -0.00024 1.90375 R2 2.66458 0.00004 -0.00010 0.00009 -0.00001 2.66457 R3 2.62495 -0.00012 0.00042 -0.00020 0.00021 2.62516 R4 2.05328 0.00001 -0.00135 0.00043 -0.00092 2.05237 R5 2.62701 -0.00011 0.00032 -0.00018 0.00014 2.62714 R6 2.05332 -0.00000 -0.00136 0.00040 -0.00096 2.05236 R7 2.65583 0.00008 -0.00011 0.00026 0.00015 2.65599 R8 2.05467 -0.00006 -0.00135 0.00025 -0.00110 2.05357 R9 2.64277 0.00006 0.00006 0.00022 0.00028 2.64305 R10 2.05428 -0.00001 -0.00136 0.00039 -0.00097 2.05331 R11 2.59192 -0.00009 0.00059 -0.00014 0.00044 2.59237 R12 2.61028 -0.00016 -0.00057 -0.00005 -0.00062 2.60966 R13 2.04436 0.00000 -0.00121 0.00042 -0.00079 2.04357 R14 2.82638 0.00026 -0.00070 0.00088 0.00018 2.82656 R15 2.88161 -0.00053 -0.00119 -0.00108 -0.00227 2.87934 R16 2.07422 0.00001 -0.00011 0.00009 -0.00002 2.07420 R17 2.07445 0.00011 -0.00014 0.00024 0.00010 2.07455 R18 2.68663 0.00005 -0.00063 0.00027 -0.00037 2.68626 R19 2.72539 -0.00010 -0.00076 0.00012 -0.00063 2.72476 R20 2.60860 0.00005 -0.00099 0.00027 -0.00071 2.60788 R21 2.57799 -0.00223 0.00282 0.00065 0.00347 2.58146 R22 2.28164 0.00020 -0.00034 0.00003 -0.00031 2.28134 R23 1.84582 -0.00113 -0.00153 -0.00076 -0.00229 1.84353 A1 2.11356 -0.00002 -0.00000 -0.00010 -0.00010 2.11346 A2 2.08157 -0.00001 0.00032 -0.00006 0.00026 2.08183 A3 2.08805 0.00003 -0.00031 0.00015 -0.00016 2.08789 A4 2.11502 0.00005 -0.00005 0.00021 0.00016 2.11518 A5 2.08458 -0.00002 0.00018 -0.00005 0.00013 2.08472 A6 2.08358 -0.00003 -0.00013 -0.00016 -0.00029 2.08328 A7 2.07892 0.00000 -0.00034 -0.00001 -0.00035 2.07858 A8 2.09971 0.00001 -0.00005 0.00001 -0.00004 2.09968 A9 2.10454 -0.00001 0.00038 0.00000 0.00039 2.10492 A10 2.05020 0.00002 0.00004 0.00007 0.00010 2.05031 A11 2.11510 -0.00003 -0.00004 -0.00017 -0.00021 2.11489 A12 2.11788 0.00000 0.00000 0.00011 0.00011 2.11799 A13 1.91942 0.00005 -0.00021 0.00003 -0.00017 1.91925 A14 2.26289 -0.00018 -0.00054 -0.00084 -0.00138 2.26151 A15 2.10087 0.00013 0.00073 0.00082 0.00155 2.10242 A16 2.00077 -0.00001 -0.00064 0.00038 -0.00026 2.00052 A17 1.94311 -0.00005 -0.00024 -0.00115 -0.00139 1.94172 A18 1.94289 -0.00002 -0.00004 0.00055 0.00052 1.94341 A19 1.86371 0.00001 -0.00015 -0.00019 -0.00035 1.86336 A20 1.86800 0.00010 0.00049 0.00061 0.00111 1.86911 A21 1.83564 -0.00003 0.00069 -0.00023 0.00047 1.83611 A22 2.07275 0.00002 0.00054 0.00014 0.00069 2.07344 A23 2.33956 0.00004 -0.00075 0.00007 -0.00067 2.33889 A24 1.87086 -0.00007 0.00020 -0.00021 -0.00001 1.87084 A25 2.13590 -0.00008 -0.00019 -0.00031 -0.00050 2.13540 A26 2.27800 0.00007 0.00006 0.00028 0.00034 2.27834 A27 1.86928 0.00000 0.00013 0.00003 0.00016 1.86944 A28 2.21129 -0.00016 0.00056 -0.00046 0.00011 2.21139 A29 1.85839 0.00005 -0.00031 0.00020 -0.00009 1.85829 A30 2.21350 0.00011 -0.00029 0.00026 -0.00002 2.21349 A31 1.92346 0.00037 -0.00066 0.00118 0.00052 1.92398 A32 2.22023 0.00011 0.00102 0.00042 0.00144 2.22167 A33 2.13940 -0.00047 -0.00036 -0.00155 -0.00191 2.13749 A34 2.18571 0.00003 -0.00020 0.00006 -0.00015 2.18556 A35 2.19064 0.00001 0.00005 -0.00002 0.00003 2.19067 A36 1.90683 -0.00004 0.00016 -0.00004 0.00012 1.90695 A37 1.84706 -0.00022 0.00046 -0.00028 0.00019 1.84725 D1 0.00092 0.00000 0.00001 0.00025 0.00027 0.00118 D2 -3.13981 0.00000 0.00050 -0.00059 -0.00009 -3.13990 D3 3.13832 0.00001 0.00010 0.00036 0.00047 3.13878 D4 -0.00241 0.00000 0.00059 -0.00048 0.00011 -0.00230 D5 -0.00276 -0.00000 0.00050 -0.00087 -0.00036 -0.00312 D6 3.13377 0.00000 0.00038 -0.00044 -0.00006 3.13371 D7 -3.14015 -0.00000 0.00041 -0.00098 -0.00056 -3.14071 D8 -0.00361 -0.00000 0.00029 -0.00055 -0.00026 -0.00388 D9 -0.00000 0.00000 -0.00044 0.00074 0.00031 0.00030 D10 -3.13985 -0.00001 0.00110 -0.00161 -0.00051 -3.14036 D11 3.14073 0.00000 -0.00092 0.00158 0.00066 3.14139 D12 0.00088 -0.00001 0.00062 -0.00077 -0.00015 0.00072 D13 0.00364 -0.00001 -0.00057 0.00047 -0.00011 0.00353 D14 -3.13283 0.00001 -0.00042 -0.00056 -0.00099 -3.13382 D15 -3.13288 -0.00001 -0.00045 0.00004 -0.00040 -3.13329 D16 0.01384 0.00000 -0.00030 -0.00099 -0.00129 0.01255 D17 0.00099 -0.00001 0.00036 -0.00115 -0.00079 0.00020 D18 3.13635 -0.00000 0.00191 -0.00239 -0.00048 3.13587 D19 3.14084 0.00000 -0.00118 0.00121 0.00002 3.14086 D20 -0.00699 0.00001 0.00036 -0.00003 0.00034 -0.00665 D21 3.13845 -0.00001 -0.00055 -0.00138 -0.00193 3.13652 D22 0.00140 -0.00003 0.00000 -0.00159 -0.00159 -0.00019 D23 -0.00744 0.00004 -0.00160 0.00106 -0.00053 -0.00797 D24 3.13869 0.00001 -0.00104 0.00085 -0.00019 3.13850 D25 3.14144 0.00001 -0.00103 0.00045 -0.00057 3.14087 D26 -0.00256 0.00003 -0.00078 0.00313 0.00236 -0.00020 D27 0.00369 -0.00003 -0.00010 -0.00172 -0.00182 0.00187 D28 -3.14032 -0.00001 0.00015 0.00096 0.00112 -3.13920 D29 1.69971 0.00007 0.01030 0.02000 0.03030 1.73001 D30 -1.44732 0.00010 0.00964 0.02025 0.02989 -1.41743 D31 -0.41807 0.00011 0.01115 0.02087 0.03202 -0.38604 D32 2.71809 0.00014 0.01050 0.02112 0.03162 2.74970 D33 -2.46018 0.00019 0.01045 0.02153 0.03199 -2.42819 D34 0.67597 0.00022 0.00980 0.02178 0.03158 0.70755 D35 3.06987 -0.00017 -0.00568 -0.01068 -0.01636 3.05351 D36 -0.08623 0.00007 -0.00453 -0.00725 -0.01177 -0.09800 D37 -1.05258 -0.00024 -0.00654 -0.01205 -0.01859 -1.07117 D38 2.07451 0.00000 -0.00539 -0.00862 -0.01400 2.06051 D39 0.90618 -0.00022 -0.00557 -0.01212 -0.01770 0.88847 D40 -2.24992 0.00002 -0.00442 -0.00869 -0.01311 -2.26303 D41 -0.00283 0.00001 0.00014 0.00056 0.00070 -0.00213 D42 -3.13947 0.00001 -0.00109 0.00154 0.00045 -3.13902 D43 3.13490 0.00000 0.00003 0.00134 0.00136 3.13627 D44 -0.00173 -0.00000 -0.00120 0.00232 0.00111 -0.00062 D45 3.13711 0.00001 0.00061 0.00048 0.00109 3.13820 D46 0.00007 -0.00001 0.00115 0.00028 0.00143 0.00149 D47 0.00022 0.00002 0.00075 -0.00047 0.00028 0.00050 D48 -3.13682 -0.00000 0.00129 -0.00067 0.00062 -3.13620 D49 0.00571 0.00000 0.00010 0.00046 0.00056 0.00627 D50 -3.13347 -0.00003 -0.00014 -0.00224 -0.00238 -3.13585 D51 -3.14139 0.00001 0.00147 -0.00064 0.00084 -3.14056 D52 0.00262 -0.00002 0.00123 -0.00333 -0.00211 0.00051 D53 3.12961 0.00010 -0.00016 0.00055 0.00039 3.13000 D54 0.00173 -0.00014 -0.00126 -0.00271 -0.00397 -0.00224 Item Value Threshold Converged? Maximum Force 0.002234 0.002500 YES RMS Force 0.000259 0.001667 YES Maximum Displacement 0.094964 0.010000 NO RMS Displacement 0.019227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.875994 0.000000 3 C 4.229189 1.410030 0.000000 4 C 4.494938 1.389176 2.437437 0.000000 5 C 2.884601 2.439534 1.390225 2.847418 0.000000 6 C 2.127627 4.593080 4.583951 3.645998 3.624050 7 C 4.624788 4.688866 5.395012 3.320092 5.041032 8 C 3.229143 2.409136 2.800823 1.405487 2.470739 9 C 2.129484 2.765947 2.383911 2.433319 1.398643 10 C 3.220085 3.817057 4.212300 2.621141 3.645295 11 C 5.471523 5.194909 6.001215 3.869965 5.763690 12 N 1.007421 4.124623 3.719457 3.574730 2.523844 13 O 6.747249 6.196784 7.148667 4.857515 7.018675 14 O 5.370257 5.155322 5.848225 3.986984 5.595436 15 H 5.957709 1.086065 2.160015 2.145003 3.412751 16 H 5.014785 2.161796 1.086064 3.412110 2.143125 17 H 5.394347 2.152705 3.421934 1.086702 3.934029 18 H 2.839334 3.429287 2.162690 3.933984 1.086566 19 H 2.512599 5.673799 5.633869 4.692750 4.595700 20 H 4.858671 5.673076 6.277601 4.328352 5.773456 21 H 5.307705 4.524559 5.423033 3.160300 5.295601 22 H 7.315680 6.663973 7.625008 5.390589 7.536917 6 7 8 9 10 6 C 0.000000 7 C 2.563573 0.000000 8 C 2.254473 2.627077 0.000000 9 C 2.251414 3.760190 1.421507 0.000000 10 C 1.371821 1.495751 1.441882 2.304629 0.000000 11 C 3.509486 1.523679 3.425026 4.570585 2.541230 12 N 1.380971 3.705236 2.253785 1.380033 2.254477 13 O 4.703065 2.372252 4.606851 5.840152 3.718185 14 O 3.681936 2.451116 3.548769 4.508271 2.908002 15 H 5.625524 5.423891 3.395281 3.851841 4.742446 16 H 5.611537 6.473675 3.886709 3.373377 5.296572 17 H 4.210730 3.146727 2.170583 3.427094 2.962263 18 H 4.165175 5.931154 3.457633 2.172147 4.473559 19 H 1.081411 2.977298 3.318247 3.268080 2.222967 20 H 2.744934 1.097617 3.488060 4.422743 2.152262 21 H 3.365809 1.097805 2.863447 4.152042 2.153607 22 H 5.348864 3.204797 5.213488 6.411020 4.413651 11 12 13 14 15 11 C 0.000000 12 N 4.582099 0.000000 13 O 1.366051 5.857583 0.000000 14 O 1.207232 4.549434 2.257027 0.000000 15 H 5.809781 5.209579 6.672232 5.777055 0.000000 16 H 7.042474 4.642563 8.173872 6.838109 2.475109 17 H 3.516659 4.424362 4.262233 3.787347 2.474397 18 H 6.667308 2.863508 7.957875 6.438783 4.313844 19 H 3.837509 2.142580 4.902428 4.049829 6.701833 20 H 2.119207 4.061106 2.608718 3.096784 6.443523 21 H 2.123677 4.349573 2.534689 3.155129 5.109628 22 H 1.882896 6.450428 0.975556 2.281825 7.081673 16 17 18 19 20 16 H 0.000000 17 H 4.306152 0.000000 18 H 2.485284 5.020584 0.000000 19 H 6.641429 5.174399 5.005270 0.000000 20 H 7.361126 4.191660 6.571218 2.763500 0.000000 21 H 6.464247 2.731010 6.261889 3.879349 1.744092 22 H 8.617053 4.777411 8.465335 5.532479 3.481317 21 22 21 H 0.000000 22 H 3.436871 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.748004 2.870367 0.377066 2 6 0 -2.187327 -1.955643 -0.163250 3 6 0 -3.233288 -1.085799 0.207591 4 6 0 -0.906818 -1.475081 -0.406489 5 6 0 -3.019576 0.281404 0.341046 6 6 0 0.115881 2.018103 -0.194230 7 6 0 1.875627 0.277885 -0.862693 8 6 0 -0.658940 -0.097207 -0.282335 9 6 0 -1.728930 0.759969 0.093233 10 6 0 0.508025 0.730751 -0.460389 11 6 0 2.714998 -0.293247 0.273469 12 7 0 -1.224135 2.043563 0.138622 13 8 0 3.896578 -0.779198 -0.210076 14 8 0 2.431678 -0.327487 1.446484 15 1 0 -2.388343 -3.018918 -0.255856 16 1 0 -4.223923 -1.490556 0.392928 17 1 0 -0.108492 -2.157970 -0.684445 18 1 0 -3.825524 0.951306 0.627932 19 1 0 0.693489 2.932137 -0.213233 20 1 0 2.454415 1.101072 -1.301018 21 1 0 1.828102 -0.489679 -1.646124 22 1 0 4.383259 -1.116025 0.565424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5969420 0.5237340 0.4339985 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 737.1991927359 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698184465 A.U. after 11 cycles Convg = 0.9835D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003356887 RMS 0.000336983 Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 8.60D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00126 0.01326 0.01645 0.01945 0.01952 Eigenvalues --- 0.01955 0.01970 0.01977 0.01994 0.02077 Eigenvalues --- 0.02178 0.02268 0.02445 0.02490 0.03730 Eigenvalues --- 0.04015 0.04323 0.05175 0.06690 0.10469 Eigenvalues --- 0.13903 0.15436 0.15999 0.16000 0.16002 Eigenvalues --- 0.16003 0.16053 0.17310 0.22006 0.22203 Eigenvalues --- 0.22557 0.22873 0.23351 0.24513 0.25052 Eigenvalues --- 0.25182 0.27902 0.34498 0.34540 0.34699 Eigenvalues --- 0.36254 0.38610 0.40425 0.42565 0.43198 Eigenvalues --- 0.43404 0.43956 0.44008 0.44032 0.44058 Eigenvalues --- 0.44140 0.44330 0.44922 0.46199 0.51958 Eigenvalues --- 0.53512 0.55565 0.68653 0.98438 1.17283 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.70716 -0.18711 -0.44359 -0.22996 0.08044 DIIS coeff's: 0.07881 -0.00609 0.00034 Cosine: 0.966 > 0.490 Length: 1.002 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03523843 RMS(Int)= 0.00047356 Iteration 2 RMS(Cart)= 0.00081569 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90375 0.00026 -0.00026 0.00003 -0.00023 1.90353 R2 2.66457 0.00005 -0.00003 0.00008 0.00006 2.66463 R3 2.62516 -0.00020 0.00003 0.00007 0.00009 2.62526 R4 2.05237 0.00034 -0.00139 0.00031 -0.00108 2.05128 R5 2.62714 -0.00018 -0.00019 0.00018 -0.00001 2.62713 R6 2.05236 0.00035 -0.00148 0.00036 -0.00113 2.05124 R7 2.65599 -0.00000 0.00019 -0.00006 0.00014 2.65612 R8 2.05357 0.00031 -0.00166 0.00029 -0.00137 2.05219 R9 2.64305 -0.00003 0.00029 0.00007 0.00036 2.64342 R10 2.05331 0.00034 -0.00145 0.00030 -0.00114 2.05217 R11 2.59237 -0.00025 0.00067 -0.00032 0.00035 2.59272 R12 2.60966 0.00010 -0.00096 0.00003 -0.00093 2.60873 R13 2.04357 0.00029 -0.00119 0.00025 -0.00094 2.04263 R14 2.82656 0.00021 0.00054 -0.00011 0.00042 2.82698 R15 2.87934 -0.00014 -0.00312 -0.00091 -0.00402 2.87531 R16 2.07420 0.00006 0.00014 0.00000 0.00015 2.07434 R17 2.07455 0.00009 0.00018 0.00006 0.00024 2.07479 R18 2.68626 0.00016 -0.00049 0.00011 -0.00038 2.68588 R19 2.72476 0.00016 -0.00105 0.00014 -0.00091 2.72385 R20 2.60788 0.00037 -0.00116 0.00044 -0.00072 2.60716 R21 2.58146 -0.00336 0.00232 -0.00041 0.00190 2.58337 R22 2.28134 0.00034 0.00018 -0.00008 0.00010 2.28144 R23 1.84353 -0.00009 -0.00374 0.00001 -0.00373 1.83980 A1 2.11346 0.00001 -0.00004 -0.00013 -0.00017 2.11329 A2 2.08183 -0.00005 0.00045 -0.00024 0.00021 2.08204 A3 2.08789 0.00004 -0.00041 0.00037 -0.00004 2.08785 A4 2.11518 0.00004 0.00031 -0.00005 0.00026 2.11544 A5 2.08472 -0.00003 0.00026 -0.00012 0.00015 2.08486 A6 2.08328 -0.00001 -0.00058 0.00017 -0.00041 2.08288 A7 2.07858 0.00005 -0.00061 0.00021 -0.00040 2.07817 A8 2.09968 0.00002 -0.00011 0.00029 0.00018 2.09986 A9 2.10492 -0.00007 0.00072 -0.00050 0.00022 2.10515 A10 2.05031 -0.00001 0.00003 0.00011 0.00015 2.05045 A11 2.11489 0.00000 -0.00030 -0.00000 -0.00030 2.11459 A12 2.11799 0.00001 0.00026 -0.00011 0.00015 2.11814 A13 1.91925 0.00009 -0.00025 0.00012 -0.00012 1.91913 A14 2.26151 -0.00005 -0.00245 0.00023 -0.00222 2.25929 A15 2.10242 -0.00004 0.00268 -0.00034 0.00234 2.10477 A16 2.00052 -0.00000 -0.00046 -0.00007 -0.00054 1.99998 A17 1.94172 -0.00008 -0.00186 -0.00109 -0.00295 1.93877 A18 1.94341 0.00006 0.00001 0.00130 0.00131 1.94472 A19 1.86336 0.00007 0.00079 -0.00040 0.00038 1.86374 A20 1.86911 -0.00001 0.00158 -0.00006 0.00152 1.87062 A21 1.83611 -0.00004 0.00012 0.00033 0.00045 1.83656 A22 2.07344 -0.00009 0.00093 -0.00005 0.00088 2.07433 A23 2.33889 0.00016 -0.00109 0.00037 -0.00071 2.33818 A24 1.87084 -0.00007 0.00014 -0.00032 -0.00017 1.87067 A25 2.13540 0.00001 -0.00062 -0.00009 -0.00071 2.13468 A26 2.27834 0.00004 0.00057 -0.00010 0.00046 2.27880 A27 1.86944 -0.00005 0.00005 0.00020 0.00026 1.86970 A28 2.21139 -0.00025 0.00012 -0.00065 -0.00052 2.21087 A29 1.85829 0.00011 -0.00029 0.00028 0.00002 1.85831 A30 2.21349 0.00013 0.00013 0.00036 0.00050 2.21399 A31 1.92398 0.00016 0.00054 0.00068 0.00122 1.92520 A32 2.22167 -0.00012 0.00194 -0.00081 0.00113 2.22280 A33 2.13749 -0.00004 -0.00248 0.00012 -0.00236 2.13512 A34 2.18556 0.00007 -0.00021 0.00023 0.00001 2.18557 A35 2.19067 0.00001 -0.00006 0.00005 -0.00002 2.19065 A36 1.90695 -0.00008 0.00028 -0.00027 0.00001 1.90696 A37 1.84725 -0.00039 -0.00148 0.00067 -0.00081 1.84644 D1 0.00118 -0.00000 0.00009 0.00007 0.00016 0.00135 D2 -3.13990 0.00001 0.00025 0.00044 0.00070 -3.13921 D3 3.13878 -0.00001 0.00031 -0.00008 0.00023 3.13902 D4 -0.00230 0.00001 0.00047 0.00029 0.00076 -0.00154 D5 -0.00312 0.00001 0.00026 0.00011 0.00038 -0.00275 D6 3.13371 -0.00000 -0.00011 -0.00004 -0.00014 3.13356 D7 -3.14071 0.00002 0.00004 0.00027 0.00031 -3.14040 D8 -0.00388 0.00000 -0.00033 0.00012 -0.00021 -0.00409 D9 0.00030 -0.00001 0.00020 -0.00034 -0.00014 0.00016 D10 -3.14036 0.00001 -0.00001 0.00045 0.00044 -3.13992 D11 3.14139 -0.00002 0.00004 -0.00071 -0.00067 3.14072 D12 0.00072 -0.00000 -0.00018 0.00008 -0.00009 0.00063 D13 0.00353 -0.00001 -0.00088 -0.00002 -0.00090 0.00263 D14 -3.13382 0.00001 -0.00170 0.00011 -0.00159 -3.13540 D15 -3.13329 0.00000 -0.00050 0.00013 -0.00038 -3.13367 D16 0.01255 0.00002 -0.00133 0.00026 -0.00107 0.01149 D17 0.00020 0.00001 -0.00086 0.00044 -0.00042 -0.00022 D18 3.13587 0.00004 0.00048 0.00169 0.00216 3.13804 D19 3.14086 -0.00001 -0.00064 -0.00036 -0.00100 3.13986 D20 -0.00665 0.00002 0.00069 0.00089 0.00158 -0.00507 D21 3.13652 0.00002 -0.00045 -0.00111 -0.00155 3.13497 D22 -0.00019 0.00002 -0.00101 0.00024 -0.00077 -0.00096 D23 -0.00797 0.00003 0.00028 -0.00057 -0.00027 -0.00824 D24 3.13850 0.00002 -0.00028 0.00079 0.00052 3.13902 D25 3.14087 -0.00002 -0.00126 -0.00126 -0.00252 3.13835 D26 -0.00020 -0.00005 0.00153 -0.00112 0.00041 0.00021 D27 0.00187 -0.00003 -0.00194 -0.00175 -0.00367 -0.00180 D28 -3.13920 -0.00005 0.00085 -0.00161 -0.00074 -3.13994 D29 1.73001 0.00013 0.03148 0.02808 0.05956 1.78958 D30 -1.41743 0.00013 0.03217 0.02645 0.05862 -1.35881 D31 -0.38604 0.00010 0.03222 0.02950 0.06172 -0.32432 D32 2.74970 0.00010 0.03291 0.02788 0.06078 2.81048 D33 -2.42819 0.00017 0.03324 0.02896 0.06221 -2.36599 D34 0.70755 0.00017 0.03392 0.02734 0.06126 0.76881 D35 3.05351 -0.00002 -0.01424 -0.01006 -0.02430 3.02921 D36 -0.09800 -0.00004 -0.01539 -0.01116 -0.02655 -0.12455 D37 -1.07117 -0.00007 -0.01635 -0.01181 -0.02816 -1.09933 D38 2.06051 -0.00008 -0.01749 -0.01292 -0.03041 2.03010 D39 0.88847 -0.00009 -0.01514 -0.01165 -0.02679 0.86168 D40 -2.26303 -0.00010 -0.01628 -0.01276 -0.02904 -2.29207 D41 -0.00213 -0.00000 0.00121 -0.00026 0.00095 -0.00118 D42 -3.13902 -0.00003 0.00015 -0.00125 -0.00111 -3.14012 D43 3.13627 -0.00001 0.00182 -0.00036 0.00146 3.13773 D44 -0.00062 -0.00004 0.00076 -0.00135 -0.00059 -0.00121 D45 3.13820 -0.00001 0.00090 0.00056 0.00146 3.13966 D46 0.00149 -0.00001 0.00032 0.00193 0.00225 0.00375 D47 0.00050 0.00001 0.00014 0.00069 0.00083 0.00133 D48 -3.13620 0.00001 -0.00044 0.00205 0.00162 -3.13458 D49 0.00627 0.00000 0.00023 0.00056 0.00080 0.00706 D50 -3.13585 0.00002 -0.00257 0.00042 -0.00215 -3.13800 D51 -3.14056 0.00003 0.00140 0.00166 0.00308 -3.13748 D52 0.00051 0.00005 -0.00140 0.00153 0.00013 0.00065 D53 3.13000 -0.00003 -0.00240 -0.00189 -0.00428 3.12572 D54 -0.00224 -0.00001 -0.00135 -0.00084 -0.00219 -0.00443 Item Value Threshold Converged? Maximum Force 0.003357 0.002500 NO RMS Force 0.000337 0.001667 YES Maximum Displacement 0.165358 0.010000 NO RMS Displacement 0.035217 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.876169 0.000000 3 C 4.229245 1.410060 0.000000 4 C 4.494970 1.389225 2.437390 0.000000 5 C 2.884733 2.439733 1.390219 2.847577 0.000000 6 C 2.127078 4.592824 4.583424 3.645758 3.623635 7 C 4.624361 4.688447 5.394446 3.319619 5.040689 8 C 3.228751 2.408954 2.800223 1.405560 2.470244 9 C 2.129019 2.766543 2.384177 2.433843 1.398836 10 C 3.219681 3.816279 4.211322 2.620367 3.644574 11 C 5.488770 5.139734 5.959948 3.814515 5.740501 12 N 1.007302 4.124801 3.719448 3.574823 2.523942 13 O 6.765136 6.137151 7.103747 4.800858 6.993712 14 O 5.400086 5.076001 5.789297 3.910075 5.564194 15 H 5.957323 1.085491 2.159698 2.144551 3.412444 16 H 5.014218 2.161423 1.085469 3.411604 2.142379 17 H 5.393593 2.152255 3.421309 1.085975 3.933462 18 H 2.839946 3.428756 2.162000 3.933536 1.085961 19 H 2.513904 5.672952 5.633451 4.691395 4.595880 20 H 4.848944 5.685071 6.285715 4.340115 5.776711 21 H 5.297723 4.557578 5.446659 3.195471 5.308803 22 H 7.338255 6.581571 7.562274 5.314378 7.501647 6 7 8 9 10 6 C 0.000000 7 C 2.563604 0.000000 8 C 2.254243 2.627178 0.000000 9 C 2.250712 3.759890 1.421305 0.000000 10 C 1.372006 1.495976 1.441400 2.303932 0.000000 11 C 3.532722 1.521550 3.396288 4.557251 2.539182 12 N 1.380481 3.704930 2.253534 1.379652 2.254131 13 O 4.725807 2.372266 4.579519 5.826424 3.717084 14 O 3.717567 2.449873 3.510881 4.492330 2.907869 15 H 5.624717 5.423023 3.394631 3.851864 4.741166 16 H 5.610341 6.472549 3.885520 3.372917 5.294986 17 H 4.209951 3.146068 2.170179 3.426826 2.961135 18 H 4.164793 5.930574 3.456743 2.171905 4.472705 19 H 1.080914 2.974780 3.317139 3.267628 2.221558 20 H 2.732939 1.097695 3.493628 4.423120 2.150419 21 H 3.352724 1.097932 2.882060 4.159782 2.154833 22 H 5.376024 3.202056 5.176282 6.391249 4.409993 11 12 13 14 15 11 C 0.000000 12 N 4.592774 0.000000 13 O 1.367059 5.868165 0.000000 14 O 1.207284 4.569234 2.256511 0.000000 15 H 5.744809 5.209179 6.599474 5.682988 0.000000 16 H 6.998336 4.641885 8.124645 6.774793 2.474899 17 H 3.446410 4.423705 4.188456 3.692409 2.473932 18 H 6.651426 2.863754 7.940184 6.418860 4.312837 19 H 3.878235 2.143130 4.943899 4.110575 6.700281 20 H 2.117701 4.053741 2.621831 3.087074 6.457610 21 H 2.123060 4.343256 2.525105 3.162067 5.147569 22 H 1.881802 6.462876 0.973582 2.279271 6.980363 16 17 18 19 20 16 H 0.000000 17 H 4.305240 0.000000 18 H 2.484012 5.019409 0.000000 19 H 6.640519 5.172056 5.006130 0.000000 20 H 7.369334 4.206517 6.572041 2.740166 0.000000 21 H 6.488380 2.777759 6.270215 3.853754 1.744555 22 H 8.547929 4.679448 8.439919 5.584987 3.487119 21 22 21 H 0.000000 22 H 3.429187 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.793116 2.857417 0.400614 2 6 0 -2.139823 -1.971100 -0.184398 3 6 0 -3.203745 -1.123972 0.188046 4 6 0 -0.867424 -1.464475 -0.417373 5 6 0 -3.016780 0.245944 0.333250 6 6 0 0.088435 2.044948 -0.168701 7 6 0 1.883506 0.343883 -0.844103 8 6 0 -0.646721 -0.083118 -0.280465 9 6 0 -1.734167 0.751162 0.095762 10 6 0 0.505491 0.767274 -0.444405 11 6 0 2.697777 -0.295620 0.270846 12 7 0 -1.253364 2.042930 0.155793 13 8 0 3.879703 -0.775845 -0.220363 14 8 0 2.400317 -0.383050 1.437640 15 1 0 -2.320095 -3.036641 -0.286458 16 1 0 -4.186862 -1.548391 0.365784 17 1 0 -0.055351 -2.129324 -0.696395 18 1 0 -3.836369 0.897425 0.621617 19 1 0 0.650982 2.967902 -0.177222 20 1 0 2.467122 1.197000 -1.213588 21 1 0 1.857682 -0.370433 -1.677494 22 1 0 4.350105 -1.153863 0.543630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5804936 0.5301925 0.4363849 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 737.9213853991 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698218635 A.U. after 12 cycles Convg = 0.8081D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003858070 RMS 0.000456903 Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.64D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00092 0.01333 0.01658 0.01945 0.01953 Eigenvalues --- 0.01955 0.01971 0.01977 0.01994 0.02078 Eigenvalues --- 0.02183 0.02264 0.02442 0.02494 0.03840 Eigenvalues --- 0.04019 0.04290 0.05175 0.06669 0.10521 Eigenvalues --- 0.13883 0.15772 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16160 0.17220 0.22005 0.22153 Eigenvalues --- 0.22585 0.22847 0.23060 0.24538 0.25044 Eigenvalues --- 0.25149 0.28205 0.34473 0.34534 0.34697 Eigenvalues --- 0.36816 0.38622 0.40428 0.42723 0.43129 Eigenvalues --- 0.43596 0.43956 0.44008 0.44035 0.44058 Eigenvalues --- 0.44133 0.44367 0.45260 0.46610 0.51068 Eigenvalues --- 0.53548 0.55601 0.63061 0.98626 1.40528 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.02002 -2.83305 -0.29500 0.62704 0.66153 DIIS coeff's: -0.06608 -0.11351 0.00214 -0.00308 Cosine: 0.920 > 0.410 Length: 2.259 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.04891146 RMS(Int)= 0.00097068 Iteration 2 RMS(Cart)= 0.00162998 RMS(Int)= 0.00000969 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90353 0.00037 0.00067 -0.00042 0.00025 1.90377 R2 2.66463 0.00004 0.00028 -0.00016 0.00012 2.66475 R3 2.62526 -0.00023 -0.00040 -0.00008 -0.00048 2.62478 R4 2.05128 0.00073 0.00101 -0.00050 0.00051 2.05179 R5 2.62713 -0.00019 -0.00020 -0.00023 -0.00043 2.62670 R6 2.05124 0.00076 0.00106 -0.00049 0.00056 2.05180 R7 2.65612 -0.00010 0.00018 -0.00054 -0.00036 2.65577 R8 2.05219 0.00078 0.00076 -0.00033 0.00043 2.05262 R9 2.64342 -0.00014 0.00030 -0.00040 -0.00010 2.64332 R10 2.05217 0.00076 0.00096 -0.00039 0.00056 2.05273 R11 2.59272 -0.00039 -0.00091 0.00022 -0.00068 2.59203 R12 2.60873 0.00049 -0.00017 0.00026 0.00009 2.60882 R13 2.04263 0.00065 0.00086 -0.00040 0.00046 2.04310 R14 2.82698 0.00014 0.00108 -0.00045 0.00064 2.82762 R15 2.87531 0.00065 -0.00303 0.00128 -0.00175 2.87356 R16 2.07434 0.00005 0.00024 0.00010 0.00033 2.07467 R17 2.07479 0.00007 0.00050 -0.00003 0.00046 2.07525 R18 2.68588 0.00027 0.00062 -0.00037 0.00024 2.68612 R19 2.72385 0.00054 0.00018 0.00005 0.00022 2.72408 R20 2.60716 0.00073 0.00113 -0.00033 0.00080 2.60796 R21 2.58337 -0.00386 -0.00508 -0.00094 -0.00602 2.57735 R22 2.28144 0.00035 0.00058 0.00049 0.00107 2.28250 R23 1.83980 0.00172 -0.00157 0.00078 -0.00079 1.83901 A1 2.11329 0.00004 -0.00031 0.00026 -0.00005 2.11324 A2 2.08204 -0.00009 -0.00058 0.00022 -0.00037 2.08167 A3 2.08785 0.00005 0.00090 -0.00048 0.00042 2.08827 A4 2.11544 0.00001 0.00017 -0.00005 0.00012 2.11557 A5 2.08486 -0.00004 -0.00027 0.00020 -0.00007 2.08479 A6 2.08288 0.00003 0.00010 -0.00015 -0.00006 2.08282 A7 2.07817 0.00010 0.00042 -0.00031 0.00012 2.07829 A8 2.09986 0.00003 0.00058 0.00013 0.00071 2.10057 A9 2.10515 -0.00014 -0.00101 0.00017 -0.00084 2.10431 A10 2.05045 -0.00006 0.00025 -0.00035 -0.00010 2.05035 A11 2.11459 0.00005 -0.00019 0.00030 0.00011 2.11470 A12 2.11814 0.00001 -0.00006 0.00005 -0.00001 2.11813 A13 1.91913 0.00012 0.00039 0.00010 0.00047 1.91960 A14 2.25929 0.00016 -0.00087 -0.00000 -0.00088 2.25841 A15 2.10477 -0.00028 0.00052 -0.00010 0.00041 2.10518 A16 1.99998 0.00009 0.00020 -0.00028 -0.00008 1.99990 A17 1.93877 -0.00006 -0.00323 -0.00157 -0.00479 1.93398 A18 1.94472 0.00009 0.00254 0.00074 0.00328 1.94800 A19 1.86374 -0.00003 0.00005 -0.00018 -0.00013 1.86361 A20 1.87062 -0.00008 0.00079 0.00083 0.00162 1.87224 A21 1.83656 -0.00003 -0.00038 0.00054 0.00016 1.83672 A22 2.07433 -0.00022 -0.00009 0.00002 -0.00008 2.07425 A23 2.33818 0.00026 0.00092 -0.00059 0.00033 2.33851 A24 1.87067 -0.00004 -0.00081 0.00058 -0.00025 1.87043 A25 2.13468 0.00013 -0.00044 0.00043 -0.00001 2.13467 A26 2.27880 -0.00002 0.00011 -0.00023 -0.00012 2.27868 A27 1.86970 -0.00011 0.00034 -0.00020 0.00013 1.86983 A28 2.21087 -0.00035 -0.00209 -0.00048 -0.00260 2.20827 A29 1.85831 0.00015 0.00078 -0.00056 0.00018 1.85849 A30 2.21399 0.00019 0.00139 0.00102 0.00238 2.21637 A31 1.92520 -0.00004 0.00312 -0.00105 0.00208 1.92728 A32 2.22280 -0.00040 -0.00165 -0.00018 -0.00183 2.22096 A33 2.13512 0.00044 -0.00148 0.00123 -0.00025 2.13488 A34 2.18557 0.00010 0.00061 -0.00004 0.00058 2.18615 A35 2.19065 0.00003 -0.00003 -0.00004 -0.00007 2.19058 A36 1.90696 -0.00012 -0.00060 0.00008 -0.00053 1.90644 A37 1.84644 -0.00032 -0.00078 -0.00038 -0.00116 1.84527 D1 0.00135 -0.00001 0.00019 -0.00090 -0.00071 0.00063 D2 -3.13921 -0.00000 0.00065 -0.00077 -0.00011 -3.13932 D3 3.13902 -0.00002 0.00004 -0.00091 -0.00087 3.13815 D4 -0.00154 -0.00001 0.00051 -0.00078 -0.00027 -0.00180 D5 -0.00275 0.00001 0.00011 0.00029 0.00040 -0.00235 D6 3.13356 -0.00001 -0.00030 -0.00083 -0.00114 3.13243 D7 -3.14040 0.00001 0.00026 0.00030 0.00055 -3.13985 D8 -0.00409 -0.00000 -0.00015 -0.00083 -0.00098 -0.00507 D9 0.00016 0.00000 -0.00025 0.00092 0.00067 0.00084 D10 -3.13992 -0.00000 -0.00018 -0.00003 -0.00021 -3.14013 D11 3.14072 -0.00001 -0.00071 0.00079 0.00008 3.14079 D12 0.00063 -0.00001 -0.00065 -0.00016 -0.00081 -0.00018 D13 0.00263 0.00001 -0.00033 0.00024 -0.00008 0.00254 D14 -3.13540 0.00001 0.00032 -0.00226 -0.00194 -3.13735 D15 -3.13367 0.00002 0.00008 0.00137 0.00145 -3.13222 D16 0.01149 0.00002 0.00073 -0.00113 -0.00041 0.01108 D17 -0.00022 0.00001 0.00002 -0.00038 -0.00036 -0.00059 D18 3.13804 0.00000 0.00227 -0.00255 -0.00029 3.13775 D19 3.13986 0.00001 -0.00005 0.00057 0.00052 3.14038 D20 -0.00507 0.00000 0.00220 -0.00160 0.00060 -0.00447 D21 3.13497 -0.00002 -0.00187 -0.00441 -0.00628 3.12869 D22 -0.00096 0.00002 -0.00130 0.00019 -0.00111 -0.00207 D23 -0.00824 -0.00000 0.00181 -0.00386 -0.00208 -0.01032 D24 3.13902 0.00003 0.00238 0.00074 0.00309 -3.14107 D25 3.13835 -0.00000 -0.00165 -0.00021 -0.00186 3.13649 D26 0.00021 -0.00002 0.00006 0.00200 0.00205 0.00226 D27 -0.00180 -0.00002 -0.00489 -0.00071 -0.00562 -0.00742 D28 -3.13994 -0.00004 -0.00318 0.00150 -0.00171 3.14154 D29 1.78958 0.00012 0.06319 0.02341 0.08659 1.87617 D30 -1.35881 0.00007 0.06247 0.01790 0.08037 -1.27844 D31 -0.32432 0.00013 0.06543 0.02505 0.09048 -0.23384 D32 2.81048 0.00009 0.06472 0.01953 0.08426 2.89474 D33 -2.36599 0.00015 0.06637 0.02490 0.09127 -2.27472 D34 0.76881 0.00010 0.06566 0.01938 0.08505 0.85386 D35 3.02921 -0.00000 -0.02411 -0.00602 -0.03013 2.99907 D36 -0.12455 0.00004 -0.02482 -0.00563 -0.03045 -0.15500 D37 -1.09933 -0.00004 -0.02807 -0.00835 -0.03643 -1.13576 D38 2.03010 0.00000 -0.02878 -0.00796 -0.03675 1.99335 D39 0.86168 -0.00012 -0.02814 -0.00743 -0.03557 0.82611 D40 -2.29207 -0.00008 -0.02885 -0.00704 -0.03589 -2.32796 D41 -0.00118 -0.00002 0.00027 -0.00019 0.00007 -0.00111 D42 -3.14012 -0.00001 -0.00152 0.00153 0.00002 -3.14011 D43 3.13773 -0.00002 -0.00020 0.00168 0.00147 3.13920 D44 -0.00121 -0.00001 -0.00199 0.00341 0.00142 0.00020 D45 3.13966 -0.00001 0.00143 0.00007 0.00150 3.14116 D46 0.00375 0.00003 0.00204 0.00469 0.00673 0.01047 D47 0.00133 -0.00000 0.00202 -0.00222 -0.00020 0.00113 D48 -3.13458 0.00004 0.00264 0.00240 0.00502 -3.12956 D49 0.00706 0.00001 0.00096 0.00078 0.00174 0.00880 D50 -3.13800 0.00003 -0.00075 -0.00143 -0.00218 -3.14018 D51 -3.13748 0.00000 0.00295 -0.00113 0.00180 -3.13568 D52 0.00065 0.00002 0.00123 -0.00335 -0.00212 -0.00147 D53 3.12572 0.00001 -0.00330 -0.00079 -0.00409 3.12163 D54 -0.00443 -0.00002 -0.00265 -0.00114 -0.00378 -0.00821 Item Value Threshold Converged? Maximum Force 0.003858 0.002500 NO RMS Force 0.000457 0.001667 YES Maximum Displacement 0.215528 0.010000 NO RMS Displacement 0.048894 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.876430 0.000000 3 C 4.229310 1.410125 0.000000 4 C 4.495352 1.388972 2.437190 0.000000 5 C 2.885009 2.439675 1.389989 2.847478 0.000000 6 C 2.127543 4.592479 4.583056 3.645549 3.623558 7 C 4.623817 4.691347 5.396616 3.322923 5.042126 8 C 3.229377 2.408656 2.799990 1.405372 2.470303 9 C 2.129482 2.766345 2.383862 2.433737 1.398784 10 C 3.219977 3.816165 4.211131 2.620486 3.644548 11 C 5.517637 5.069924 5.910139 3.743516 5.714840 12 N 1.007434 4.125028 3.719517 3.575158 2.524208 13 O 6.787872 6.061556 7.047351 4.728520 6.962058 14 O 5.447676 4.965000 5.709688 3.800721 5.524017 15 H 5.957808 1.085761 2.159750 2.144802 3.412437 16 H 5.014464 2.161683 1.085766 3.411640 2.142385 17 H 5.393762 2.152646 3.421631 1.086202 3.933591 18 H 2.840073 3.429020 2.162109 3.933736 1.086259 19 H 2.515028 5.672821 5.633506 4.691234 4.596360 20 H 4.834352 5.700808 6.295742 4.356410 5.779804 21 H 5.282371 4.612826 5.486892 3.254351 5.331917 22 H 7.371182 6.474842 7.482755 5.214999 7.457985 6 7 8 9 10 6 C 0.000000 7 C 2.561917 0.000000 8 C 2.254203 2.629150 0.000000 9 C 2.250674 3.760859 1.421432 0.000000 10 C 1.371644 1.496313 1.441519 2.303920 0.000000 11 C 3.566296 1.520624 3.361208 4.544081 2.538616 12 N 1.380530 3.704568 2.254082 1.380073 2.254244 13 O 4.752165 2.370647 4.543326 5.808266 3.713191 14 O 3.768708 2.448418 3.458120 4.472708 2.907300 15 H 5.624753 5.426803 3.394731 3.851928 4.741522 16 H 5.610283 6.475077 3.885581 3.372898 5.295095 17 H 4.209219 3.149205 2.169690 3.426659 2.960669 18 H 4.164912 5.931802 3.457093 2.172102 4.472873 19 H 1.081160 2.971175 3.317207 3.268060 2.220985 20 H 2.715121 1.097870 3.500445 4.422713 2.147428 21 H 3.331217 1.098177 2.913011 4.173779 2.157641 22 H 5.411766 3.199321 5.128032 6.367076 4.404947 11 12 13 14 15 11 C 0.000000 12 N 4.612022 0.000000 13 O 1.363875 5.880948 0.000000 14 O 1.207847 4.601145 2.254003 0.000000 15 H 5.662334 5.209696 6.508253 5.551235 0.000000 16 H 6.946088 4.642198 8.064139 6.690827 2.474827 17 H 3.352183 4.423761 4.092276 3.552996 2.474991 18 H 6.636631 2.864004 7.918633 6.396368 4.313054 19 H 3.936925 2.143625 4.996141 4.199011 6.700485 20 H 2.116930 4.042418 2.637863 3.075080 6.477540 21 H 2.123649 4.333886 2.512200 3.170823 5.211964 22 H 1.877950 6.481522 0.973162 2.274973 6.849128 16 17 18 19 20 16 H 0.000000 17 H 4.305867 0.000000 18 H 2.484135 5.019837 0.000000 19 H 6.640932 5.171125 5.006900 0.000000 20 H 7.380374 4.227340 6.571859 2.709525 0.000000 21 H 6.530428 2.854312 6.285970 3.814191 1.744993 22 H 8.461501 4.547970 8.410455 5.656059 3.496218 21 22 21 H 0.000000 22 H 3.420707 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.855551 2.839809 0.424102 2 6 0 -2.077293 -1.989983 -0.211122 3 6 0 -3.165517 -1.172704 0.158033 4 6 0 -0.815759 -1.450141 -0.426399 5 6 0 -3.013865 0.199657 0.318332 6 6 0 0.051559 2.078515 -0.132499 7 6 0 1.894573 0.433454 -0.811096 8 6 0 -0.630404 -0.065369 -0.274349 9 6 0 -1.741839 0.738424 0.098609 10 6 0 0.502438 0.814634 -0.416616 11 6 0 2.678845 -0.300006 0.265587 12 7 0 -1.293618 2.041404 0.175699 13 8 0 3.858818 -0.763463 -0.237430 14 8 0 2.358410 -0.466470 1.418196 15 1 0 -2.230587 -3.058880 -0.324426 16 1 0 -4.139863 -1.622958 0.321766 17 1 0 0.016134 -2.091834 -0.702116 18 1 0 -3.852408 0.828291 0.604033 19 1 0 0.591876 3.014967 -0.127976 20 1 0 2.480706 1.321839 -1.080426 21 1 0 1.901702 -0.199881 -1.708218 22 1 0 4.309075 -1.200606 0.506357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5613839 0.5387645 0.4390658 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 738.8542180691 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698278793 A.U. after 12 cycles Convg = 0.6255D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002223251 RMS 0.000328961 Step number 10 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.82D+00 RLast= 2.28D-01 DXMaxT set to 6.85D-01 Eigenvalues --- 0.00100 0.01330 0.01702 0.01945 0.01953 Eigenvalues --- 0.01955 0.01970 0.01978 0.01998 0.02078 Eigenvalues --- 0.02182 0.02267 0.02452 0.02522 0.03840 Eigenvalues --- 0.04019 0.04293 0.05167 0.06664 0.10580 Eigenvalues --- 0.13863 0.15869 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16214 0.17310 0.21439 0.22009 Eigenvalues --- 0.22348 0.22622 0.22895 0.24512 0.25004 Eigenvalues --- 0.25061 0.28328 0.34480 0.34533 0.34856 Eigenvalues --- 0.38222 0.38705 0.40428 0.42012 0.42734 Eigenvalues --- 0.43281 0.43955 0.44008 0.44035 0.44058 Eigenvalues --- 0.44140 0.44354 0.44527 0.46097 0.49587 Eigenvalues --- 0.53539 0.55554 0.58519 0.98011 1.12063 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.42165 -0.64771 -0.70777 0.50532 0.46351 DIIS coeff's: 0.08910 -0.06819 -0.06118 0.00305 0.00221 Cosine: 0.796 > 0.500 Length: 2.361 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00861041 RMS(Int)= 0.00002248 Iteration 2 RMS(Cart)= 0.00004100 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90377 0.00023 0.00024 0.00018 0.00042 1.90420 R2 2.66475 -0.00001 0.00003 -0.00011 -0.00007 2.66468 R3 2.62478 -0.00006 -0.00020 -0.00002 -0.00023 2.62455 R4 2.05179 0.00054 0.00159 -0.00008 0.00151 2.05330 R5 2.62670 0.00001 0.00002 0.00000 0.00003 2.62673 R6 2.05180 0.00056 0.00171 -0.00015 0.00156 2.05336 R7 2.65577 -0.00002 -0.00043 0.00029 -0.00014 2.65563 R8 2.05262 0.00058 0.00191 -0.00021 0.00170 2.05432 R9 2.64332 -0.00007 -0.00046 0.00013 -0.00032 2.64300 R10 2.05273 0.00056 0.00169 -0.00012 0.00157 2.05430 R11 2.59203 -0.00019 -0.00095 0.00032 -0.00062 2.59141 R12 2.60882 0.00048 0.00112 0.00008 0.00120 2.61002 R13 2.04310 0.00050 0.00136 -0.00000 0.00135 2.04445 R14 2.82762 -0.00000 -0.00054 0.00042 -0.00013 2.82749 R15 2.87356 0.00103 0.00330 0.00109 0.00438 2.87795 R16 2.07467 0.00005 -0.00004 0.00025 0.00020 2.07488 R17 2.07525 0.00002 -0.00008 0.00010 0.00001 2.07527 R18 2.68612 0.00015 0.00056 -0.00011 0.00045 2.68656 R19 2.72408 0.00052 0.00121 0.00015 0.00136 2.72544 R20 2.60796 0.00053 0.00147 -0.00015 0.00131 2.60927 R21 2.57735 -0.00175 -0.00538 -0.00014 -0.00551 2.57184 R22 2.28250 0.00013 0.00025 0.00021 0.00046 2.28296 R23 1.83901 0.00222 0.00406 0.00032 0.00438 1.84339 A1 2.11324 0.00003 0.00008 0.00001 0.00010 2.11334 A2 2.08167 -0.00005 -0.00059 0.00026 -0.00033 2.08134 A3 2.08827 0.00002 0.00051 -0.00027 0.00024 2.08851 A4 2.11557 -0.00002 -0.00034 0.00010 -0.00024 2.11533 A5 2.08479 -0.00003 -0.00029 0.00001 -0.00028 2.08452 A6 2.08282 0.00005 0.00063 -0.00011 0.00052 2.08334 A7 2.07829 0.00009 0.00070 -0.00013 0.00057 2.07885 A8 2.10057 -0.00002 0.00035 -0.00043 -0.00008 2.10049 A9 2.10431 -0.00007 -0.00106 0.00058 -0.00048 2.10383 A10 2.05035 -0.00003 -0.00013 0.00000 -0.00013 2.05022 A11 2.11470 0.00004 0.00043 -0.00004 0.00039 2.11509 A12 2.11813 -0.00001 -0.00030 0.00004 -0.00026 2.11787 A13 1.91960 0.00005 0.00045 -0.00009 0.00035 1.91995 A14 2.25841 0.00023 0.00258 -0.00046 0.00212 2.26053 A15 2.10518 -0.00027 -0.00301 0.00055 -0.00247 2.10271 A16 1.99990 0.00017 0.00042 0.00069 0.00111 2.00101 A17 1.93398 -0.00000 0.00066 -0.00034 0.00032 1.93430 A18 1.94800 0.00004 0.00090 -0.00021 0.00068 1.94869 A19 1.86361 -0.00012 -0.00078 -0.00029 -0.00105 1.86256 A20 1.87224 -0.00012 -0.00124 0.00040 -0.00084 1.87140 A21 1.83672 -0.00000 -0.00012 -0.00032 -0.00044 1.83628 A22 2.07425 -0.00017 -0.00112 0.00014 -0.00098 2.07327 A23 2.33851 0.00017 0.00126 -0.00026 0.00100 2.33951 A24 1.87043 -0.00001 -0.00013 0.00012 -0.00002 1.87041 A25 2.13467 0.00011 0.00081 -0.00013 0.00069 2.13536 A26 2.27868 -0.00006 -0.00075 0.00013 -0.00061 2.27807 A27 1.86983 -0.00005 -0.00006 -0.00000 -0.00008 1.86976 A28 2.20827 -0.00024 -0.00096 -0.00036 -0.00134 2.20693 A29 1.85849 0.00009 0.00027 -0.00015 0.00009 1.85858 A30 2.21637 0.00015 0.00071 0.00049 0.00118 2.21755 A31 1.92728 -0.00012 -0.00023 0.00038 0.00016 1.92743 A32 2.22096 -0.00038 -0.00285 0.00036 -0.00249 2.21848 A33 2.13488 0.00050 0.00307 -0.00074 0.00233 2.13721 A34 2.18615 0.00004 0.00042 -0.00019 0.00024 2.18639 A35 2.19058 0.00003 0.00004 0.00007 0.00012 2.19070 A36 1.90644 -0.00007 -0.00047 0.00012 -0.00035 1.90609 A37 1.84527 0.00005 0.00093 0.00050 0.00144 1.84671 D1 0.00063 0.00000 -0.00052 0.00090 0.00038 0.00102 D2 -3.13932 0.00001 -0.00024 0.00044 0.00020 -3.13912 D3 3.13815 -0.00000 -0.00087 0.00079 -0.00007 3.13808 D4 -0.00180 0.00000 -0.00059 0.00033 -0.00025 -0.00206 D5 -0.00235 -0.00001 0.00014 -0.00131 -0.00117 -0.00352 D6 3.13243 0.00000 -0.00027 0.00034 0.00007 3.13250 D7 -3.13985 -0.00001 0.00049 -0.00120 -0.00071 -3.14056 D8 -0.00507 0.00001 0.00008 0.00045 0.00053 -0.00455 D9 0.00084 -0.00000 -0.00008 0.00031 0.00023 0.00106 D10 -3.14013 0.00001 0.00031 -0.00009 0.00022 -3.13991 D11 3.14079 -0.00000 -0.00036 0.00077 0.00041 3.14120 D12 -0.00018 0.00001 0.00003 0.00037 0.00040 0.00022 D13 0.00254 0.00002 0.00080 0.00052 0.00132 0.00386 D14 -3.13735 0.00005 0.00113 0.00217 0.00330 -3.13405 D15 -3.13222 0.00000 0.00120 -0.00113 0.00008 -3.13214 D16 0.01108 0.00003 0.00154 0.00052 0.00205 0.01313 D17 -0.00059 0.00001 0.00106 -0.00110 -0.00004 -0.00063 D18 3.13775 0.00002 -0.00031 -0.00016 -0.00047 3.13727 D19 3.14038 -0.00001 0.00067 -0.00071 -0.00004 3.14035 D20 -0.00447 0.00001 -0.00070 0.00024 -0.00046 -0.00493 D21 3.12869 -0.00002 -0.00127 -0.00201 -0.00327 3.12542 D22 -0.00207 0.00005 0.00138 0.00042 0.00180 -0.00027 D23 -0.01032 -0.00007 -0.00136 -0.00337 -0.00473 -0.01505 D24 -3.14107 0.00000 0.00129 -0.00094 0.00034 -3.14074 D25 3.13649 -0.00003 0.00064 -0.00099 -0.00035 3.13614 D26 0.00226 -0.00008 -0.00181 -0.00126 -0.00307 -0.00080 D27 -0.00742 0.00001 0.00074 0.00023 0.00096 -0.00646 D28 3.14154 -0.00004 -0.00171 -0.00004 -0.00175 3.13978 D29 1.87617 0.00005 -0.01129 0.00377 -0.00752 1.86864 D30 -1.27844 -0.00004 -0.01448 0.00085 -0.01363 -1.29207 D31 -0.23384 0.00008 -0.01109 0.00390 -0.00718 -0.24103 D32 2.89474 -0.00000 -0.01428 0.00099 -0.01329 2.88145 D33 -2.27472 0.00006 -0.01191 0.00465 -0.00727 -2.28199 D34 0.85386 -0.00003 -0.01510 0.00173 -0.01337 0.84049 D35 2.99907 0.00003 0.00874 -0.00127 0.00747 3.00654 D36 -0.15500 0.00003 0.00929 -0.00159 0.00769 -0.14731 D37 -1.13576 0.00005 0.00928 -0.00146 0.00783 -1.12794 D38 1.99335 0.00005 0.00983 -0.00178 0.00805 2.00140 D39 0.82611 -0.00006 0.00824 -0.00178 0.00646 0.83256 D40 -2.32796 -0.00006 0.00878 -0.00210 0.00668 -2.32128 D41 -0.00111 -0.00001 -0.00144 0.00070 -0.00073 -0.00184 D42 -3.14011 -0.00003 -0.00035 -0.00005 -0.00039 -3.14050 D43 3.13920 -0.00004 -0.00168 -0.00054 -0.00222 3.13698 D44 0.00020 -0.00005 -0.00059 -0.00129 -0.00188 -0.00168 D45 3.14116 -0.00002 -0.00078 -0.00097 -0.00175 3.13941 D46 0.01047 0.00005 0.00191 0.00148 0.00338 0.01386 D47 0.00113 0.00000 -0.00047 0.00054 0.00007 0.00120 D48 -3.12956 0.00008 0.00222 0.00299 0.00520 -3.12436 D49 0.00880 0.00002 0.00020 0.00046 0.00067 0.00947 D50 -3.14018 0.00006 0.00266 0.00073 0.00339 -3.13679 D51 -3.13568 0.00003 -0.00100 0.00129 0.00029 -3.13539 D52 -0.00147 0.00008 0.00145 0.00156 0.00301 0.00154 D53 3.12163 -0.00000 0.00133 -0.00037 0.00095 3.12258 D54 -0.00821 0.00001 0.00085 -0.00008 0.00078 -0.00743 Item Value Threshold Converged? Maximum Force 0.002223 0.002500 YES RMS Force 0.000329 0.001667 YES Maximum Displacement 0.046239 0.010000 NO RMS Displacement 0.008619 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.876724 0.000000 3 C 4.229624 1.410087 0.000000 4 C 4.495762 1.388852 2.437119 0.000000 5 C 2.885200 2.439489 1.390004 2.847213 0.000000 6 C 2.128447 4.592944 4.583740 3.645983 3.624091 7 C 4.623858 4.694133 5.398928 3.325974 5.043485 8 C 3.230282 2.408891 2.800624 1.405299 2.470828 9 C 2.130376 2.765810 2.383637 2.433173 1.398614 10 C 3.220675 3.817277 4.212333 2.621639 3.645386 11 C 5.519359 5.087982 5.926265 3.760160 5.726793 12 N 1.007658 4.125261 3.719831 3.575450 2.524327 13 O 6.785523 6.080828 7.063298 4.745762 6.972191 14 O 5.447946 4.986506 5.729251 3.818782 5.538080 15 H 5.958869 1.086559 2.160165 2.145500 3.412910 16 H 5.015596 2.162159 1.086593 3.412201 2.143398 17 H 5.395012 2.153238 3.422359 1.087102 3.934227 18 H 2.839550 3.429804 2.163049 3.934302 1.087090 19 H 2.514137 5.674092 5.634307 4.692997 4.596531 20 H 4.834002 5.701285 6.295736 4.357589 5.779279 21 H 5.284116 4.609250 5.484066 3.251466 5.330083 22 H 7.371813 6.501693 7.506074 5.238305 7.474227 6 7 8 9 10 6 C 0.000000 7 C 2.560702 0.000000 8 C 2.254606 2.630503 0.000000 9 C 2.251477 3.761793 1.421669 0.000000 10 C 1.371314 1.496245 1.442240 2.304675 0.000000 11 C 3.564879 1.522944 3.371501 4.552717 2.541425 12 N 1.381164 3.704640 2.254765 1.380767 2.254771 13 O 4.746859 2.370399 4.551662 5.814292 3.713263 14 O 3.765327 2.449273 3.468260 4.481765 2.907946 15 H 5.626032 5.430621 3.395696 3.852188 4.743432 16 H 5.611885 6.478218 3.887035 3.373655 5.297138 17 H 4.210139 3.152802 2.170081 3.426976 2.962095 18 H 4.165430 5.933185 3.458187 2.172486 4.473910 19 H 1.081876 2.971693 3.318697 3.268851 2.222403 20 H 2.714491 1.097977 3.500674 4.422497 2.147678 21 H 3.332533 1.098184 2.911176 4.172843 2.158072 22 H 5.409092 3.202301 5.141019 6.377908 4.408205 11 12 13 14 15 11 C 0.000000 12 N 4.614776 0.000000 13 O 1.360957 5.880103 0.000000 14 O 1.208088 4.602507 2.253047 0.000000 15 H 5.682811 5.210738 6.531709 5.575841 0.000000 16 H 6.963891 4.643398 8.082278 6.712722 2.475009 17 H 3.370012 4.424834 4.112869 3.571490 2.475870 18 H 6.647701 2.863843 7.927512 6.409402 4.314428 19 H 3.932984 2.143310 4.987560 4.192280 6.702723 20 H 2.118227 4.042094 2.633830 3.077770 6.478936 21 H 2.125039 4.335092 2.514695 3.169828 5.208445 22 H 1.878058 6.483967 0.975479 2.276422 6.881066 16 17 18 19 20 16 H 0.000000 17 H 4.307031 0.000000 18 H 2.485837 5.021305 0.000000 19 H 6.642476 5.173788 5.006365 0.000000 20 H 7.381020 4.229295 6.571250 2.711411 0.000000 21 H 6.527985 2.850700 6.284983 3.819022 1.744788 22 H 8.487686 4.574398 8.425322 5.648844 3.496283 21 22 21 H 0.000000 22 H 3.424982 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.846226 2.843461 0.421142 2 6 0 -2.090600 -1.986434 -0.207217 3 6 0 -3.175323 -1.163360 0.159213 4 6 0 -0.826090 -1.453291 -0.420954 5 6 0 -3.016870 0.208449 0.317776 6 6 0 0.057721 2.072487 -0.136419 7 6 0 1.892989 0.420971 -0.815741 8 6 0 -0.633513 -0.069275 -0.271692 9 6 0 -1.741946 0.740192 0.098825 10 6 0 0.503369 0.806247 -0.416661 11 6 0 2.686950 -0.301245 0.264716 12 7 0 -1.287676 2.041902 0.174361 13 8 0 3.865256 -0.760349 -0.238297 14 8 0 2.369202 -0.460141 1.419387 15 1 0 -2.249404 -3.055475 -0.319211 16 1 0 -4.152767 -1.609207 0.322027 17 1 0 0.003611 -2.100100 -0.694862 18 1 0 -3.852928 0.842572 0.601784 19 1 0 0.600205 3.008523 -0.134391 20 1 0 2.477534 1.306303 -1.098669 21 1 0 1.895303 -0.222327 -1.705781 22 1 0 4.322607 -1.191592 0.507638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5660543 0.5364345 0.4379413 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 738.4949125653 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698296209 A.U. after 10 cycles Convg = 0.8169D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000140747 RMS 0.000029381 Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.60D-02 DXMaxT set to 6.85D-01 Eigenvalues --- 0.00090 0.01293 0.01608 0.01945 0.01953 Eigenvalues --- 0.01955 0.01968 0.01980 0.02006 0.02080 Eigenvalues --- 0.02177 0.02267 0.02458 0.02577 0.03883 Eigenvalues --- 0.04019 0.04331 0.05195 0.06702 0.10564 Eigenvalues --- 0.13909 0.15696 0.15995 0.16000 0.16001 Eigenvalues --- 0.16003 0.16034 0.17096 0.21929 0.22029 Eigenvalues --- 0.22292 0.22663 0.22925 0.24432 0.24777 Eigenvalues --- 0.25076 0.27316 0.33203 0.34512 0.34547 Eigenvalues --- 0.35537 0.38614 0.40425 0.42716 0.43197 Eigenvalues --- 0.43863 0.43956 0.44008 0.44032 0.44058 Eigenvalues --- 0.44139 0.44395 0.45707 0.46405 0.49007 Eigenvalues --- 0.53007 0.53802 0.55674 0.69183 0.98837 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.96127 0.51348 -0.77583 0.23671 0.23992 DIIS coeff's: 0.00393 -0.15774 -0.02444 0.00027 0.00121 DIIS coeff's: 0.00121 Cosine: 0.965 > 0.500 Length: 0.809 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01758502 RMS(Int)= 0.00012249 Iteration 2 RMS(Cart)= 0.00020355 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90420 0.00001 -0.00015 0.00016 0.00000 1.90420 R2 2.66468 -0.00001 -0.00003 -0.00002 -0.00005 2.66463 R3 2.62455 0.00003 -0.00001 0.00008 0.00007 2.62462 R4 2.05330 -0.00000 -0.00000 0.00004 0.00004 2.05334 R5 2.62673 0.00001 -0.00001 0.00007 0.00006 2.62679 R6 2.05336 -0.00001 0.00004 0.00001 0.00004 2.05341 R7 2.65563 -0.00000 -0.00030 0.00022 -0.00007 2.65556 R8 2.05432 -0.00001 0.00007 -0.00007 -0.00000 2.05432 R9 2.64300 0.00001 -0.00014 0.00015 0.00001 2.64301 R10 2.05430 -0.00001 0.00005 -0.00001 0.00004 2.05434 R11 2.59141 -0.00002 -0.00014 0.00004 -0.00010 2.59131 R12 2.61002 0.00001 0.00017 -0.00003 0.00014 2.61016 R13 2.04445 -0.00000 0.00001 0.00005 0.00006 2.04450 R14 2.82749 -0.00011 -0.00028 -0.00002 -0.00030 2.82719 R15 2.87795 0.00008 -0.00001 0.00032 0.00030 2.87825 R16 2.07488 -0.00003 0.00004 -0.00002 0.00002 2.07490 R17 2.07527 0.00001 0.00003 0.00007 0.00009 2.07536 R18 2.68656 -0.00002 -0.00009 -0.00003 -0.00012 2.68645 R19 2.72544 -0.00002 0.00015 -0.00001 0.00014 2.72557 R20 2.60927 -0.00000 0.00015 -0.00000 0.00014 2.60941 R21 2.57184 -0.00004 -0.00013 -0.00002 -0.00015 2.57169 R22 2.28296 0.00001 0.00005 -0.00002 0.00003 2.28298 R23 1.84339 0.00012 0.00037 0.00005 0.00041 1.84380 A1 2.11334 -0.00000 0.00004 -0.00006 -0.00002 2.11332 A2 2.08134 0.00001 -0.00006 0.00011 0.00005 2.08138 A3 2.08851 -0.00001 0.00002 -0.00004 -0.00003 2.08848 A4 2.11533 0.00000 -0.00004 0.00006 0.00002 2.11534 A5 2.08452 0.00001 0.00002 -0.00000 0.00002 2.08454 A6 2.08334 -0.00001 0.00002 -0.00006 -0.00004 2.08330 A7 2.07885 -0.00002 -0.00002 -0.00005 -0.00007 2.07879 A8 2.10049 0.00001 0.00026 -0.00018 0.00008 2.10057 A9 2.10383 0.00001 -0.00025 0.00023 -0.00002 2.10381 A10 2.05022 0.00001 -0.00010 0.00010 -0.00000 2.05022 A11 2.11509 -0.00001 0.00013 -0.00011 0.00003 2.11512 A12 2.11787 -0.00000 -0.00003 0.00000 -0.00003 2.11784 A13 1.91995 -0.00001 0.00013 -0.00007 0.00006 1.92000 A14 2.26053 0.00000 0.00019 -0.00020 -0.00001 2.26052 A15 2.10271 0.00001 -0.00032 0.00027 -0.00005 2.10266 A16 2.00101 -0.00006 -0.00020 0.00002 -0.00019 2.00082 A17 1.93430 0.00002 -0.00142 0.00034 -0.00108 1.93321 A18 1.94869 0.00001 0.00127 -0.00030 0.00096 1.94965 A19 1.86256 0.00002 -0.00041 0.00010 -0.00032 1.86225 A20 1.87140 0.00000 0.00032 -0.00019 0.00014 1.87154 A21 1.83628 0.00001 0.00048 0.00004 0.00053 1.83680 A22 2.07327 0.00003 -0.00002 0.00016 0.00014 2.07341 A23 2.33951 -0.00002 -0.00003 -0.00004 -0.00007 2.33944 A24 1.87041 -0.00001 0.00006 -0.00013 -0.00007 1.87034 A25 2.13536 -0.00001 0.00014 -0.00021 -0.00007 2.13529 A26 2.27807 0.00000 -0.00017 0.00011 -0.00006 2.27801 A27 1.86976 0.00001 0.00003 0.00010 0.00013 1.86989 A28 2.20693 0.00001 -0.00060 -0.00001 -0.00062 2.20632 A29 1.85858 0.00002 -0.00007 0.00011 0.00004 1.85862 A30 2.21755 -0.00003 0.00065 -0.00011 0.00052 2.21807 A31 1.92743 -0.00008 -0.00025 0.00016 -0.00009 1.92734 A32 2.21848 -0.00006 -0.00038 -0.00002 -0.00040 2.21808 A33 2.13721 0.00014 0.00063 -0.00014 0.00049 2.13770 A34 2.18639 0.00000 0.00012 -0.00007 0.00005 2.18644 A35 2.19070 0.00001 0.00001 0.00008 0.00010 2.19080 A36 1.90609 -0.00001 -0.00014 -0.00002 -0.00015 1.90593 A37 1.84671 -0.00007 -0.00011 -0.00003 -0.00014 1.84657 D1 0.00102 -0.00001 -0.00041 0.00017 -0.00025 0.00077 D2 -3.13912 -0.00000 -0.00012 0.00001 -0.00010 -3.13922 D3 3.13808 -0.00000 -0.00050 0.00027 -0.00023 3.13785 D4 -0.00206 -0.00000 -0.00020 0.00012 -0.00009 -0.00214 D5 -0.00352 0.00002 0.00026 0.00032 0.00058 -0.00293 D6 3.13250 -0.00001 -0.00041 -0.00003 -0.00044 3.13206 D7 -3.14056 0.00002 0.00035 0.00022 0.00057 -3.13999 D8 -0.00455 -0.00001 -0.00032 -0.00014 -0.00046 -0.00500 D9 0.00106 -0.00001 0.00020 -0.00047 -0.00027 0.00079 D10 -3.13991 0.00000 0.00024 -0.00008 0.00017 -3.13975 D11 3.14120 -0.00001 -0.00010 -0.00032 -0.00042 3.14079 D12 0.00022 -0.00000 -0.00005 0.00008 0.00002 0.00025 D13 0.00386 -0.00001 0.00008 -0.00047 -0.00040 0.00346 D14 -3.13405 -0.00003 -0.00105 -0.00029 -0.00135 -3.13539 D15 -3.13214 0.00001 0.00075 -0.00012 0.00063 -3.13152 D16 0.01313 -0.00001 -0.00038 0.00006 -0.00032 0.01281 D17 -0.00063 0.00002 0.00015 0.00031 0.00045 -0.00018 D18 3.13727 0.00000 -0.00009 0.00039 0.00030 3.13757 D19 3.14035 0.00000 0.00010 -0.00009 0.00002 3.14036 D20 -0.00493 -0.00001 -0.00014 -0.00000 -0.00014 -0.00508 D21 3.12542 -0.00001 -0.00296 -0.00034 -0.00329 3.12213 D22 -0.00027 -0.00000 0.00009 -0.00001 0.00008 -0.00019 D23 -0.01505 -0.00001 -0.00222 -0.00095 -0.00315 -0.01821 D24 -3.14074 -0.00000 0.00083 -0.00062 0.00021 -3.14052 D25 3.13614 -0.00000 -0.00087 -0.00040 -0.00127 3.13486 D26 -0.00080 0.00001 0.00039 -0.00001 0.00038 -0.00042 D27 -0.00646 -0.00000 -0.00154 0.00014 -0.00140 -0.00785 D28 3.13978 0.00002 -0.00028 0.00053 0.00026 3.14004 D29 1.86864 0.00006 0.03045 0.00153 0.03198 1.90062 D30 -1.29207 0.00005 0.02679 0.00114 0.02792 -1.26414 D31 -0.24103 0.00006 0.03222 0.00113 0.03335 -0.20767 D32 2.88145 0.00005 0.02856 0.00074 0.02930 2.91075 D33 -2.28199 0.00003 0.03173 0.00105 0.03278 -2.24920 D34 0.84049 0.00002 0.02807 0.00066 0.02873 0.86922 D35 3.00654 -0.00001 -0.01006 0.00033 -0.00973 2.99681 D36 -0.14731 -0.00001 -0.01049 0.00047 -0.01002 -0.15732 D37 -1.12794 -0.00001 -0.01233 0.00085 -0.01148 -1.13941 D38 2.00140 -0.00000 -0.01276 0.00099 -0.01177 1.98964 D39 0.83256 0.00002 -0.01182 0.00086 -0.01096 0.82161 D40 -2.32128 0.00002 -0.01225 0.00100 -0.01125 -2.33253 D41 -0.00184 -0.00000 -0.00029 0.00016 -0.00012 -0.00196 D42 -3.14050 0.00001 -0.00010 0.00010 0.00000 -3.14050 D43 3.13698 0.00001 0.00056 0.00003 0.00059 3.13757 D44 -0.00168 0.00002 0.00076 -0.00004 0.00071 -0.00096 D45 3.13941 0.00001 0.00051 -0.00013 0.00038 3.13979 D46 0.01386 0.00001 0.00359 0.00020 0.00379 0.01765 D47 0.00120 -0.00001 -0.00052 0.00003 -0.00049 0.00071 D48 -3.12436 -0.00001 0.00255 0.00036 0.00292 -3.12144 D49 0.00947 0.00001 0.00077 0.00035 0.00112 0.01059 D50 -3.13679 -0.00001 -0.00049 -0.00004 -0.00054 -3.13733 D51 -3.13539 -0.00000 0.00055 0.00043 0.00098 -3.13441 D52 0.00154 -0.00002 -0.00071 0.00003 -0.00068 0.00086 D53 3.12258 0.00000 -0.00163 0.00017 -0.00146 3.12113 D54 -0.00743 -0.00000 -0.00121 0.00004 -0.00118 -0.00860 Item Value Threshold Converged? Maximum Force 0.000141 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.074412 0.010000 NO RMS Displacement 0.017589 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.876882 0.000000 3 C 4.229768 1.410061 0.000000 4 C 4.495899 1.388887 2.437114 0.000000 5 C 2.885307 2.439507 1.390037 2.847221 0.000000 6 C 2.128539 4.592975 4.583760 3.645974 3.624095 7 C 4.623479 4.694607 5.399171 3.326461 5.043501 8 C 3.230397 2.408841 2.800523 1.405259 2.470729 9 C 2.130497 2.765852 2.383668 2.433187 1.398618 10 C 3.220730 3.817295 4.212309 2.621629 3.645341 11 C 5.530091 5.062751 5.908476 3.734346 5.717922 12 N 1.007658 4.125390 3.719921 3.575571 2.524364 13 O 6.794319 6.054788 7.044233 4.720696 6.961987 14 O 5.466181 4.946360 5.701096 3.778988 5.524719 15 H 5.959049 1.086580 2.160187 2.145532 3.412967 16 H 5.015723 2.162166 1.086616 3.412233 2.143424 17 H 5.395091 2.153318 3.422383 1.087102 3.934232 18 H 2.839601 3.429843 2.163112 3.934329 1.087110 19 H 2.514227 5.674152 5.634367 4.693006 4.596579 20 H 4.829901 5.705769 6.298631 4.362050 5.780155 21 H 5.277525 4.627837 5.497102 3.271256 5.336884 22 H 7.385372 6.465219 7.479707 5.204221 7.460891 6 7 8 9 10 6 C 0.000000 7 C 2.560114 0.000000 8 C 2.254655 2.630766 0.000000 9 C 2.251473 3.761701 1.421607 0.000000 10 C 1.371262 1.496086 1.442311 2.304624 0.000000 11 C 3.577331 1.523104 3.359099 4.548305 2.541272 12 N 1.381235 3.704341 2.254883 1.380841 2.254831 13 O 4.756828 2.370396 4.539691 5.808745 3.712371 14 O 3.784661 2.449193 3.449815 4.475729 2.908052 15 H 5.626070 5.431203 3.395662 3.852250 4.743457 16 H 5.611917 6.478505 3.886957 3.373692 5.297135 17 H 4.210046 3.153420 2.170033 3.426953 2.962016 18 H 4.165432 5.933104 3.458106 2.172490 4.473863 19 H 1.081905 2.970884 3.318776 3.268884 2.222375 20 H 2.709428 1.097988 3.502607 4.422356 2.146770 21 H 3.324183 1.098232 2.921222 4.176573 2.158651 22 H 5.423350 3.202465 5.125614 6.371298 4.407659 11 12 13 14 15 11 C 0.000000 12 N 4.622141 0.000000 13 O 1.360878 5.885473 0.000000 14 O 1.208104 4.615181 2.253290 0.000000 15 H 5.652624 5.210886 6.499776 5.527557 0.000000 16 H 6.945118 4.643474 8.061695 6.682870 2.475065 17 H 3.335530 4.424903 4.079157 3.519933 2.475966 18 H 6.642705 2.863823 7.920839 6.402466 4.314511 19 H 3.954319 2.143372 5.006522 4.224487 6.702787 20 H 2.118135 4.038956 2.638857 3.073972 6.484453 21 H 2.125319 4.330691 2.510559 3.172554 5.230243 22 H 1.878048 6.492525 0.975699 2.276757 6.835308 16 17 18 19 20 16 H 0.000000 17 H 4.307109 0.000000 18 H 2.485883 5.021329 0.000000 19 H 6.642549 5.173696 5.006412 0.000000 20 H 7.384165 4.235096 6.571177 2.703022 0.000000 21 H 6.541594 2.877251 6.289057 3.804816 1.745186 22 H 8.458801 4.528285 8.417054 5.675249 3.499511 21 22 21 H 0.000000 22 H 3.422640 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.869267 2.836911 0.427711 2 6 0 -2.067851 -1.993280 -0.215555 3 6 0 -3.161482 -1.180924 0.148202 4 6 0 -0.807308 -1.448192 -0.422725 5 6 0 -3.016068 0.191878 0.310905 6 6 0 0.043953 2.084372 -0.123608 7 6 0 1.896140 0.452505 -0.802280 8 6 0 -0.627852 -0.062972 -0.268728 9 6 0 -1.744966 0.735571 0.099174 10 6 0 0.502063 0.822972 -0.405321 11 6 0 2.680227 -0.302657 0.262982 12 7 0 -1.302725 2.041156 0.180367 13 8 0 3.858793 -0.754553 -0.245700 14 8 0 2.354847 -0.490046 1.411254 15 1 0 -2.216465 -3.063470 -0.330724 16 1 0 -4.135576 -1.635946 0.305778 17 1 0 0.029504 -2.086797 -0.694237 18 1 0 -3.858987 0.817747 0.593013 19 1 0 0.578189 3.025147 -0.116226 20 1 0 2.481488 1.347973 -1.049427 21 1 0 1.909629 -0.161577 -1.712684 22 1 0 4.310296 -1.206929 0.491517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5594640 0.5394775 0.4387844 213 basis functions, 400 primitive gaussians, 213 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 738.7966722380 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -591.698301554 A.U. after 11 cycles Convg = 0.5464D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000064683 RMS 0.000011771 Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 8.03D-02 DXMaxT set to 6.85D-01 Eigenvalues --- 0.00115 0.01250 0.01588 0.01945 0.01953 Eigenvalues --- 0.01955 0.01967 0.01981 0.02016 0.02077 Eigenvalues --- 0.02178 0.02257 0.02457 0.02588 0.03912 Eigenvalues --- 0.04021 0.04335 0.05195 0.06681 0.10520 Eigenvalues --- 0.13918 0.15678 0.15995 0.16000 0.16002 Eigenvalues --- 0.16004 0.16046 0.17096 0.21888 0.22027 Eigenvalues --- 0.22297 0.22623 0.22891 0.24424 0.24823 Eigenvalues --- 0.25073 0.26832 0.32952 0.34504 0.34549 Eigenvalues --- 0.35502 0.38591 0.40425 0.42724 0.43186 Eigenvalues --- 0.43891 0.43958 0.44008 0.44034 0.44058 Eigenvalues --- 0.44148 0.44395 0.44887 0.45907 0.47630 Eigenvalues --- 0.52978 0.53874 0.55709 0.67745 0.98657 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.02757 -0.06749 0.07483 -0.14313 0.10545 DIIS coeff's: 0.03823 -0.01018 -0.03106 0.00051 0.00563 DIIS coeff's: -0.00113 0.00078 Cosine: 0.797 > 0.500 Length: 1.022 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00046048 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90420 -0.00000 -0.00004 0.00005 0.00000 1.90420 R2 2.66463 0.00000 -0.00001 0.00001 -0.00000 2.66463 R3 2.62462 -0.00000 0.00001 -0.00001 -0.00000 2.62461 R4 2.05334 -0.00002 -0.00005 0.00002 -0.00003 2.05331 R5 2.62679 -0.00002 -0.00000 -0.00004 -0.00004 2.62675 R6 2.05341 -0.00002 -0.00005 0.00002 -0.00003 2.05338 R7 2.65556 -0.00001 -0.00003 0.00001 -0.00002 2.65553 R8 2.05432 -0.00003 -0.00004 -0.00003 -0.00006 2.05426 R9 2.64301 0.00001 -0.00002 0.00005 0.00003 2.64303 R10 2.05434 -0.00002 -0.00005 0.00001 -0.00003 2.05430 R11 2.59131 0.00000 0.00001 0.00000 0.00002 2.59132 R12 2.61016 -0.00001 -0.00000 0.00000 -0.00000 2.61016 R13 2.04450 -0.00002 -0.00005 0.00002 -0.00003 2.04448 R14 2.82719 0.00000 -0.00006 0.00008 0.00001 2.82721 R15 2.87825 -0.00001 0.00007 0.00000 0.00007 2.87832 R16 2.07490 -0.00001 -0.00001 -0.00002 -0.00003 2.07487 R17 2.07536 0.00001 -0.00002 0.00004 0.00002 2.07538 R18 2.68645 -0.00001 -0.00003 0.00001 -0.00002 2.68643 R19 2.72557 -0.00002 -0.00002 0.00001 -0.00002 2.72556 R20 2.60941 -0.00003 -0.00004 -0.00002 -0.00006 2.60936 R21 2.57169 -0.00001 0.00001 0.00001 0.00002 2.57171 R22 2.28298 -0.00001 -0.00002 0.00001 -0.00001 2.28297 R23 1.84380 -0.00006 0.00001 -0.00003 -0.00002 1.84379 A1 2.11332 0.00000 0.00001 0.00001 0.00002 2.11334 A2 2.08138 0.00000 0.00001 0.00002 0.00003 2.08141 A3 2.08848 -0.00001 -0.00002 -0.00002 -0.00005 2.08843 A4 2.11534 0.00000 -0.00001 0.00000 -0.00000 2.11534 A5 2.08454 0.00001 0.00001 0.00002 0.00003 2.08457 A6 2.08330 -0.00001 -0.00000 -0.00003 -0.00003 2.08327 A7 2.07879 -0.00001 -0.00001 -0.00001 -0.00002 2.07877 A8 2.10057 0.00000 0.00000 -0.00001 -0.00001 2.10056 A9 2.10381 0.00000 0.00001 0.00002 0.00003 2.10384 A10 2.05022 -0.00000 -0.00001 0.00001 -0.00000 2.05022 A11 2.11512 -0.00001 0.00001 -0.00004 -0.00003 2.11509 A12 2.11784 0.00001 0.00000 0.00003 0.00003 2.11787 A13 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A14 2.26052 -0.00001 0.00004 -0.00010 -0.00006 2.26046 A15 2.10266 0.00002 -0.00004 0.00011 0.00006 2.10273 A16 2.00082 -0.00001 -0.00005 0.00005 -0.00000 2.00082 A17 1.93321 0.00002 0.00007 0.00023 0.00029 1.93350 A18 1.94965 -0.00000 -0.00003 -0.00010 -0.00013 1.94952 A19 1.86225 -0.00000 0.00001 0.00001 0.00003 1.86228 A20 1.87154 -0.00001 -0.00002 -0.00018 -0.00019 1.87135 A21 1.83680 -0.00000 0.00002 -0.00002 0.00001 1.83681 A22 2.07341 0.00001 -0.00000 0.00002 0.00002 2.07343 A23 2.33944 -0.00002 -0.00003 -0.00003 -0.00006 2.33938 A24 1.87034 0.00001 0.00003 0.00002 0.00004 1.87038 A25 2.13529 -0.00000 0.00003 -0.00003 -0.00001 2.13528 A26 2.27801 0.00001 -0.00002 0.00005 0.00003 2.27804 A27 1.86989 -0.00000 -0.00001 -0.00002 -0.00003 1.86986 A28 2.20632 0.00002 0.00005 0.00003 0.00008 2.20640 A29 1.85862 -0.00001 -0.00003 -0.00001 -0.00004 1.85858 A30 2.21807 -0.00001 -0.00002 -0.00002 -0.00004 2.21803 A31 1.92734 -0.00001 -0.00012 0.00009 -0.00004 1.92731 A32 2.21808 0.00001 0.00004 -0.00002 0.00002 2.21809 A33 2.13770 -0.00000 0.00008 -0.00006 0.00002 2.13772 A34 2.18644 -0.00000 -0.00001 -0.00002 -0.00003 2.18641 A35 2.19080 -0.00000 -0.00000 -0.00000 -0.00000 2.19079 A36 1.90593 0.00001 0.00001 0.00002 0.00003 1.90596 A37 1.84657 -0.00002 -0.00009 0.00002 -0.00007 1.84650 D1 0.00077 -0.00000 -0.00007 0.00001 -0.00007 0.00070 D2 -3.13922 0.00000 -0.00005 0.00012 0.00007 -3.13915 D3 3.13785 -0.00000 -0.00005 -0.00008 -0.00013 3.13772 D4 -0.00214 0.00000 -0.00003 0.00004 0.00001 -0.00214 D5 -0.00293 -0.00000 0.00009 -0.00029 -0.00020 -0.00313 D6 3.13206 -0.00000 -0.00001 -0.00014 -0.00014 3.13191 D7 -3.13999 -0.00000 0.00008 -0.00021 -0.00013 -3.14012 D8 -0.00500 -0.00000 -0.00003 -0.00005 -0.00008 -0.00508 D9 0.00079 0.00000 -0.00001 0.00025 0.00024 0.00104 D10 -3.13975 0.00000 0.00002 0.00003 0.00006 -3.13969 D11 3.14079 0.00000 -0.00003 0.00014 0.00010 3.14089 D12 0.00025 -0.00000 0.00000 -0.00008 -0.00008 0.00017 D13 0.00346 0.00000 -0.00004 0.00030 0.00027 0.00373 D14 -3.13539 0.00000 -0.00011 0.00030 0.00018 -3.13521 D15 -3.13152 0.00000 0.00007 0.00015 0.00021 -3.13130 D16 0.01281 0.00000 -0.00001 0.00014 0.00013 0.01294 D17 -0.00018 -0.00000 0.00007 -0.00024 -0.00017 -0.00035 D18 3.13757 -0.00000 -0.00006 -0.00014 -0.00019 3.13738 D19 3.14036 0.00000 0.00003 -0.00002 0.00001 3.14038 D20 -0.00508 -0.00000 -0.00009 0.00008 -0.00001 -0.00508 D21 3.12213 -0.00001 -0.00007 -0.00025 -0.00032 3.12181 D22 -0.00019 -0.00000 -0.00006 0.00004 -0.00002 -0.00021 D23 -0.01821 -0.00001 -0.00005 -0.00056 -0.00061 -0.01882 D24 -3.14052 -0.00001 -0.00004 -0.00027 -0.00031 -3.14083 D25 3.13486 -0.00000 0.00011 -0.00037 -0.00026 3.13460 D26 -0.00042 0.00001 0.00013 -0.00011 0.00002 -0.00040 D27 -0.00785 -0.00000 0.00009 -0.00009 -0.00000 -0.00786 D28 3.14004 0.00001 0.00012 0.00016 0.00028 3.14032 D29 1.90062 0.00002 -0.00108 0.00108 -0.00000 1.90062 D30 -1.26414 0.00001 -0.00109 0.00073 -0.00036 -1.26450 D31 -0.20767 0.00001 -0.00112 0.00086 -0.00026 -0.20793 D32 2.91075 0.00001 -0.00112 0.00051 -0.00062 2.91013 D33 -2.24920 0.00000 -0.00117 0.00080 -0.00037 -2.24957 D34 0.86922 -0.00000 -0.00118 0.00045 -0.00073 0.86849 D35 2.99681 0.00000 0.00054 0.00066 0.00121 2.99802 D36 -0.15732 0.00001 0.00057 0.00079 0.00136 -0.15597 D37 -1.13941 0.00002 0.00060 0.00099 0.00160 -1.13782 D38 1.98964 0.00002 0.00063 0.00112 0.00175 1.99138 D39 0.82161 0.00002 0.00063 0.00090 0.00153 0.82314 D40 -2.33253 0.00002 0.00066 0.00102 0.00168 -2.33085 D41 -0.00196 -0.00000 -0.00004 -0.00004 -0.00008 -0.00205 D42 -3.14050 -0.00000 0.00005 -0.00012 -0.00007 -3.14056 D43 3.13757 0.00000 0.00001 -0.00004 -0.00002 3.13755 D44 -0.00096 0.00000 0.00011 -0.00012 -0.00000 -0.00097 D45 3.13979 0.00000 0.00004 0.00006 0.00009 3.13989 D46 0.01765 0.00001 0.00004 0.00035 0.00039 0.01804 D47 0.00071 0.00000 -0.00003 0.00005 0.00002 0.00072 D48 -3.12144 0.00000 -0.00003 0.00034 0.00031 -3.12112 D49 0.01059 0.00001 -0.00001 0.00031 0.00029 0.01088 D50 -3.13733 -0.00000 -0.00004 0.00005 0.00001 -3.13732 D51 -3.13441 0.00001 -0.00012 0.00039 0.00027 -3.13413 D52 0.00086 -0.00000 -0.00015 0.00014 -0.00001 0.00085 D53 3.12113 0.00001 0.00008 0.00015 0.00023 3.12136 D54 -0.00860 0.00000 0.00005 0.00004 0.00009 -0.00852 Item Value Threshold Converged? Maximum Force 0.000065 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.002438 0.010000 YES RMS Displacement 0.000460 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0077 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3889 -DE/DX = 0.0 ! ! R4 R(2,15) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.39 -DE/DX = 0.0 ! ! R6 R(3,16) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4053 -DE/DX = 0.0 ! ! R8 R(4,17) 1.0871 -DE/DX = 0.0 ! ! R9 R(5,9) 1.3986 -DE/DX = 0.0 ! ! R10 R(5,18) 1.0871 -DE/DX = 0.0 ! ! R11 R(6,10) 1.3713 -DE/DX = 0.0 ! ! R12 R(6,12) 1.3812 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0819 -DE/DX = 0.0 ! ! R14 R(7,10) 1.4961 -DE/DX = 0.0 ! ! R15 R(7,11) 1.5231 -DE/DX = 0.0 ! ! R16 R(7,20) 1.098 -DE/DX = 0.0 ! ! R17 R(7,21) 1.0982 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4216 -DE/DX = 0.0 ! ! R19 R(8,10) 1.4423 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3808 -DE/DX = 0.0 ! ! R21 R(11,13) 1.3609 -DE/DX = 0.0 ! ! R22 R(11,14) 1.2081 -DE/DX = 0.0 ! ! R23 R(13,22) 0.9757 -DE/DX = -0.0001 ! ! A1 A(3,2,4) 121.0841 -DE/DX = 0.0 ! ! A2 A(3,2,15) 119.2544 -DE/DX = 0.0 ! ! A3 A(4,2,15) 119.661 -DE/DX = 0.0 ! ! A4 A(2,3,5) 121.2003 -DE/DX = 0.0 ! ! A5 A(2,3,16) 119.4351 -DE/DX = 0.0 ! ! A6 A(5,3,16) 119.3645 -DE/DX = 0.0 ! ! A7 A(2,4,8) 119.1058 -DE/DX = 0.0 ! ! A8 A(2,4,17) 120.3538 -DE/DX = 0.0 ! ! A9 A(8,4,17) 120.5393 -DE/DX = 0.0 ! ! A10 A(3,5,9) 117.4691 -DE/DX = 0.0 ! ! A11 A(3,5,18) 121.1875 -DE/DX = 0.0 ! ! A12 A(9,5,18) 121.3434 -DE/DX = 0.0 ! ! A13 A(10,6,12) 110.008 -DE/DX = 0.0 ! ! A14 A(10,6,19) 129.5183 -DE/DX = 0.0 ! ! A15 A(12,6,19) 120.4737 -DE/DX = 0.0 ! ! A16 A(10,7,11) 114.6386 -DE/DX = 0.0 ! ! A17 A(10,7,20) 110.7649 -DE/DX = 0.0 ! ! A18 A(10,7,21) 111.7068 -DE/DX = 0.0 ! ! A19 A(11,7,20) 106.6989 -DE/DX = 0.0 ! ! A20 A(11,7,21) 107.2314 -DE/DX = 0.0 ! ! A21 A(20,7,21) 105.241 -DE/DX = 0.0 ! ! A22 A(4,8,9) 118.7976 -DE/DX = 0.0 ! ! A23 A(4,8,10) 134.0399 -DE/DX = 0.0 ! ! A24 A(9,8,10) 107.1624 -DE/DX = 0.0 ! ! A25 A(5,9,8) 122.3428 -DE/DX = 0.0 ! ! A26 A(5,9,12) 130.5203 -DE/DX = 0.0 ! ! A27 A(8,9,12) 107.1366 -DE/DX = 0.0 ! ! A28 A(6,10,7) 126.4126 -DE/DX = 0.0 ! ! A29 A(6,10,8) 106.491 -DE/DX = 0.0 ! ! A30 A(7,10,8) 127.0861 -DE/DX = 0.0 ! ! A31 A(7,11,13) 110.4285 -DE/DX = 0.0 ! ! A32 A(7,11,14) 127.0864 -DE/DX = 0.0 ! ! A33 A(13,11,14) 122.4811 -DE/DX = 0.0 ! ! A34 A(1,12,6) 125.2736 -DE/DX = 0.0 ! ! A35 A(1,12,9) 125.5233 -DE/DX = 0.0 ! ! A36 A(6,12,9) 109.202 -DE/DX = 0.0 ! ! A37 A(11,13,22) 105.8004 -DE/DX = 0.0 ! ! D1 D(4,2,3,5) 0.0441 -DE/DX = 0.0 ! ! D2 D(4,2,3,16) -179.8642 -DE/DX = 0.0 ! ! D3 D(15,2,3,5) 179.7854 -DE/DX = 0.0 ! ! D4 D(15,2,3,16) -0.1228 -DE/DX = 0.0 ! ! D5 D(3,2,4,8) -0.1681 -DE/DX = 0.0 ! ! D6 D(3,2,4,17) 179.4537 -DE/DX = 0.0 ! ! D7 D(15,2,4,8) -179.9084 -DE/DX = 0.0 ! ! D8 D(15,2,4,17) -0.2866 -DE/DX = 0.0 ! ! D9 D(2,3,5,9) 0.0455 -DE/DX = 0.0 ! ! D10 D(2,3,5,18) -179.8942 -DE/DX = 0.0 ! ! D11 D(16,3,5,9) 179.9538 -DE/DX = 0.0 ! ! D12 D(16,3,5,18) 0.0141 -DE/DX = 0.0 ! ! D13 D(2,4,8,9) 0.1985 -DE/DX = 0.0 ! ! D14 D(2,4,8,10) -179.6449 -DE/DX = 0.0 ! ! D15 D(17,4,8,9) -179.4226 -DE/DX = 0.0 ! ! D16 D(17,4,8,10) 0.734 -DE/DX = 0.0 ! ! D17 D(3,5,9,8) -0.0101 -DE/DX = 0.0 ! ! D18 D(3,5,9,12) 179.7695 -DE/DX = 0.0 ! ! D19 D(18,5,9,8) 179.9295 -DE/DX = 0.0 ! ! D20 D(18,5,9,12) -0.2909 -DE/DX = 0.0 ! ! D21 D(12,6,10,7) 178.8847 -DE/DX = 0.0 ! ! D22 D(12,6,10,8) -0.0108 -DE/DX = 0.0 ! ! D23 D(19,6,10,7) -1.0433 -DE/DX = 0.0 ! ! D24 D(19,6,10,8) -179.9388 -DE/DX = 0.0 ! ! D25 D(10,6,12,1) 179.6144 -DE/DX = 0.0 ! ! D26 D(10,6,12,9) -0.0243 -DE/DX = 0.0 ! ! D27 D(19,6,12,1) -0.45 -DE/DX = 0.0 ! ! D28 D(19,6,12,9) 179.9113 -DE/DX = 0.0 ! ! D29 D(11,7,10,6) 108.8974 -DE/DX = 0.0 ! ! D30 D(11,7,10,8) -72.4301 -DE/DX = 0.0 ! ! D31 D(20,7,10,6) -11.8989 -DE/DX = 0.0 ! ! D32 D(20,7,10,8) 166.7735 -DE/DX = 0.0 ! ! D33 D(21,7,10,6) -128.8698 -DE/DX = 0.0 ! ! D34 D(21,7,10,8) 49.8026 -DE/DX = 0.0 ! ! D35 D(10,7,11,13) 171.7047 -DE/DX = 0.0 ! ! D36 D(10,7,11,14) -9.014 -DE/DX = 0.0 ! ! D37 D(20,7,11,13) -65.2836 -DE/DX = 0.0 ! ! D38 D(20,7,11,14) 113.9978 -DE/DX = 0.0 ! ! D39 D(21,7,11,13) 47.0746 -DE/DX = 0.0 ! ! D40 D(21,7,11,14) -133.6441 -DE/DX = 0.0 ! ! D41 D(4,8,9,5) -0.1125 -DE/DX = 0.0 ! ! D42 D(4,8,9,12) -179.9373 -DE/DX = 0.0 ! ! D43 D(10,8,9,5) 179.7696 -DE/DX = 0.0 ! ! D44 D(10,8,9,12) -0.0551 -DE/DX = 0.0 ! ! D45 D(4,8,10,6) 179.897 -DE/DX = 0.0 ! ! D46 D(4,8,10,7) 1.0111 -DE/DX = 0.0 ! ! D47 D(9,8,10,6) 0.0406 -DE/DX = 0.0 ! ! D48 D(9,8,10,7) -178.8452 -DE/DX = 0.0 ! ! D49 D(5,9,12,1) 0.6066 -DE/DX = 0.0 ! ! D50 D(5,9,12,6) -179.7558 -DE/DX = 0.0 ! ! D51 D(8,9,12,1) -179.5882 -DE/DX = 0.0 ! ! D52 D(8,9,12,6) 0.0494 -DE/DX = 0.0 ! ! D53 D(7,11,13,22) 178.8274 -DE/DX = 0.0 ! ! D54 D(14,11,13,22) -0.493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.876882 0.000000 3 C 4.229768 1.410061 0.000000 4 C 4.495899 1.388887 2.437114 0.000000 5 C 2.885307 2.439507 1.390037 2.847221 0.000000 6 C 2.128539 4.592975 4.583760 3.645974 3.624095 7 C 4.623479 4.694607 5.399171 3.326461 5.043501 8 C 3.230397 2.408841 2.800523 1.405259 2.470729 9 C 2.130497 2.765852 2.383668 2.433187 1.398618 10 C 3.220730 3.817295 4.212309 2.621629 3.645341 11 C 5.530091 5.062751 5.908476 3.734346 5.717922 12 N 1.007658 4.125390 3.719921 3.575571 2.524364 13 O 6.794319 6.054788 7.044233 4.720696 6.961987 14 O 5.466181 4.946360 5.701096 3.778988 5.524719 15 H 5.959049 1.086580 2.160187 2.145532 3.412967 16 H 5.015723 2.162166 1.086616 3.412233 2.143424 17 H 5.395091 2.153318 3.422383 1.087102 3.934232 18 H 2.839601 3.429843 2.163112 3.934329 1.087110 19 H 2.514227 5.674152 5.634367 4.693006 4.596579 20 H 4.829901 5.705769 6.298631 4.362050 5.780155 21 H 5.277525 4.627837 5.497102 3.271256 5.336884 22 H 7.385372 6.465219 7.479707 5.204221 7.460891 6 7 8 9 10 6 C 0.000000 7 C 2.560114 0.000000 8 C 2.254655 2.630766 0.000000 9 C 2.251473 3.761701 1.421607 0.000000 10 C 1.371262 1.496086 1.442311 2.304624 0.000000 11 C 3.577331 1.523104 3.359099 4.548305 2.541272 12 N 1.381235 3.704341 2.254883 1.380841 2.254831 13 O 4.756828 2.370396 4.539691 5.808745 3.712371 14 O 3.784661 2.449193 3.449815 4.475729 2.908052 15 H 5.626070 5.431203 3.395662 3.852250 4.743457 16 H 5.611917 6.478505 3.886957 3.373692 5.297135 17 H 4.210046 3.153420 2.170033 3.426953 2.962016 18 H 4.165432 5.933104 3.458106 2.172490 4.473863 19 H 1.081905 2.970884 3.318776 3.268884 2.222375 20 H 2.709428 1.097988 3.502607 4.422356 2.146770 21 H 3.324183 1.098232 2.921222 4.176573 2.158651 22 H 5.423350 3.202465 5.125614 6.371298 4.407659 11 12 13 14 15 11 C 0.000000 12 N 4.622141 0.000000 13 O 1.360878 5.885473 0.000000 14 O 1.208104 4.615181 2.253290 0.000000 15 H 5.652624 5.210886 6.499776 5.527557 0.000000 16 H 6.945118 4.643474 8.061695 6.682870 2.475065 17 H 3.335530 4.424903 4.079157 3.519933 2.475966 18 H 6.642705 2.863823 7.920839 6.402466 4.314511 19 H 3.954319 2.143372 5.006522 4.224487 6.702787 20 H 2.118135 4.038956 2.638857 3.073972 6.484453 21 H 2.125319 4.330691 2.510559 3.172554 5.230243 22 H 1.878048 6.492525 0.975699 2.276757 6.835308 16 17 18 19 20 16 H 0.000000 17 H 4.307109 0.000000 18 H 2.485883 5.021329 0.000000 19 H 6.642549 5.173696 5.006412 0.000000 20 H 7.384165 4.235096 6.571177 2.703022 0.000000 21 H 6.541594 2.877251 6.289057 3.804816 1.745186 22 H 8.458801 4.528285 8.417054 5.675249 3.499511 21 22 21 H 0.000000 22 H 3.422640 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.869267 2.836911 0.427711 2 6 0 -2.067851 -1.993280 -0.215555 3 6 0 -3.161482 -1.180924 0.148202 4 6 0 -0.807308 -1.448192 -0.422725 5 6 0 -3.016068 0.191878 0.310905 6 6 0 0.043953 2.084372 -0.123608 7 6 0 1.896140 0.452505 -0.802280 8 6 0 -0.627852 -0.062972 -0.268728 9 6 0 -1.744966 0.735571 0.099174 10 6 0 0.502063 0.822972 -0.405321 11 6 0 2.680227 -0.302657 0.262982 12 7 0 -1.302725 2.041156 0.180367 13 8 0 3.858793 -0.754553 -0.245700 14 8 0 2.354847 -0.490046 1.411254 15 1 0 -2.216465 -3.063470 -0.330724 16 1 0 -4.135576 -1.635946 0.305778 17 1 0 0.029504 -2.086797 -0.694237 18 1 0 -3.858987 0.817747 0.593013 19 1 0 0.578189 3.025147 -0.116226 20 1 0 2.481488 1.347973 -1.049427 21 1 0 1.909629 -0.161577 -1.712684 22 1 0 4.310296 -1.206929 0.491517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5594640 0.5394775 0.4387844 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19150 -19.13485 -14.37729 -10.31678 -10.21769 Alpha occ. eigenvalues -- -10.21406 -10.20619 -10.18423 -10.18155 -10.17949 Alpha occ. eigenvalues -- -10.17908 -10.17806 -10.17417 -1.09951 -1.00980 Alpha occ. eigenvalues -- -0.97547 -0.83232 -0.80302 -0.74442 -0.72877 Alpha occ. eigenvalues -- -0.70736 -0.62224 -0.61330 -0.58745 -0.55048 Alpha occ. eigenvalues -- -0.53264 -0.48860 -0.48352 -0.47162 -0.46971 Alpha occ. eigenvalues -- -0.45853 -0.42663 -0.42462 -0.41512 -0.40397 Alpha occ. eigenvalues -- -0.39337 -0.38893 -0.37437 -0.34744 -0.32958 Alpha occ. eigenvalues -- -0.32739 -0.31436 -0.27258 -0.26668 -0.21673 Alpha occ. eigenvalues -- -0.19913 Alpha virt. eigenvalues -- -0.00457 0.01446 0.03305 0.06709 0.07661 Alpha virt. eigenvalues -- 0.08299 0.10226 0.11877 0.14137 0.14723 Alpha virt. eigenvalues -- 0.16714 0.18340 0.18498 0.19697 0.23127 Alpha virt. eigenvalues -- 0.24123 0.24799 0.26954 0.28223 0.30650 Alpha virt. eigenvalues -- 0.32539 0.34065 0.35586 0.36816 0.40325 Alpha virt. eigenvalues -- 0.43939 0.50442 0.50587 0.52487 0.53077 Alpha virt. eigenvalues -- 0.53535 0.55795 0.56477 0.56847 0.58059 Alpha virt. eigenvalues -- 0.58874 0.60526 0.61101 0.61828 0.62541 Alpha virt. eigenvalues -- 0.63162 0.63947 0.64501 0.65690 0.67502 Alpha virt. eigenvalues -- 0.69024 0.71667 0.72851 0.76507 0.77953 Alpha virt. eigenvalues -- 0.79698 0.81099 0.81932 0.83510 0.84071 Alpha virt. eigenvalues -- 0.84541 0.85387 0.86336 0.87076 0.88019 Alpha virt. eigenvalues -- 0.88704 0.91001 0.91911 0.92482 0.94202 Alpha virt. eigenvalues -- 0.97176 0.97744 0.99004 1.00098 1.00640 Alpha virt. eigenvalues -- 1.07533 1.09510 1.10044 1.11687 1.13809 Alpha virt. eigenvalues -- 1.14966 1.20096 1.24876 1.25965 1.26436 Alpha virt. eigenvalues -- 1.31855 1.34070 1.35563 1.37180 1.39766 Alpha virt. eigenvalues -- 1.41542 1.42812 1.43292 1.47473 1.48939 Alpha virt. eigenvalues -- 1.50508 1.51310 1.52038 1.57480 1.61341 Alpha virt. eigenvalues -- 1.63989 1.65418 1.71860 1.73487 1.74116 Alpha virt. eigenvalues -- 1.80142 1.80584 1.81576 1.83175 1.83562 Alpha virt. eigenvalues -- 1.87578 1.90294 1.91473 1.91853 1.94731 Alpha virt. eigenvalues -- 1.95513 1.96727 2.00746 2.01019 2.03256 Alpha virt. eigenvalues -- 2.04583 2.07029 2.08391 2.14670 2.15543 Alpha virt. eigenvalues -- 2.18212 2.21859 2.22927 2.25618 2.26590 Alpha virt. eigenvalues -- 2.27229 2.31370 2.33869 2.37464 2.39042 Alpha virt. eigenvalues -- 2.42351 2.45162 2.47607 2.49676 2.50940 Alpha virt. eigenvalues -- 2.57445 2.60876 2.63987 2.65803 2.67448 Alpha virt. eigenvalues -- 2.68646 2.72406 2.74756 2.78316 2.82538 Alpha virt. eigenvalues -- 2.83166 2.87777 2.92639 2.98641 3.00087 Alpha virt. eigenvalues -- 3.09731 3.14932 3.25307 3.44887 3.82530 Alpha virt. eigenvalues -- 4.01886 4.09055 4.10083 4.13835 4.17414 Alpha virt. eigenvalues -- 4.19726 4.24524 4.35965 4.41139 4.50027 Alpha virt. eigenvalues -- 4.56101 4.80110 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.327225 2 C -0.140565 3 C -0.150340 4 C -0.201299 5 C -0.161801 6 C 0.001443 7 C -0.465872 8 C 0.096095 9 C 0.312853 10 C 0.106248 11 C 0.576539 12 N -0.691704 13 O -0.570259 14 O -0.447326 15 H 0.120485 16 H 0.122463 17 H 0.121537 18 H 0.120367 19 H 0.147746 20 H 0.183507 21 H 0.185446 22 H 0.407214 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.020081 3 C -0.027878 4 C -0.079763 5 C -0.041434 6 C 0.149188 7 C -0.096918 8 C 0.096095 9 C 0.312853 10 C 0.106248 11 C 0.576539 12 N -0.364479 13 O -0.163046 14 O -0.447326 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2504.6979 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0555 Y= 2.2137 Z= -0.8533 Tot= 2.3731 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H9N1O2\MILO\16-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\indole_3_acetic_acid_4205\\0,1\H,3. 180801743,1.1027954617,0.6257010608\C,0.3362370063,-2.8449770431,0.297 8024968\C,1.7435238123,-2.8678921927,0.3831868555\C,-0.3628844461,-1.6 44881552,0.300637046\C,2.4786721362,-1.6916594663,0.4739409788\C,1.132 0419919,1.6724549065,0.5321605665\C,-1.4190847283,1.5080446111,0.39466 64554\C,0.3510686739,-0.4381016567,0.39394909\C,1.7693559651,-0.486261 2012,0.4782622763\C,-0.0305159992,0.952322794,0.431028021\C,-2.1084650 302,1.4063301051,-0.959680064\N,2.2165399147,0.8175547905,0.5607998786 \O,-3.4172479018,1.7641333282,-0.8545498605\O,-1.6087365903,1.07482128 8,-2.0084353823\H,-0.2066411712,-3.7833628344,0.2245144146\H,2.2634510 952,-3.8220229902,0.3764829639\H,-1.4473684679,-1.6407003838,0.2253578 037\H,3.5637433021,-1.7095001077,0.538047475\H,1.2758975297,2.74330005 78,0.5879770102\H,-1.4203620971,2.5708703748,0.6703063691\H,-2.0719326 958,1.0183996796,1.1296157483\H,-3.7851889954,1.6934244507,-1.75544238 63\\Version=IA64L-G03RevC.02\State=1-A\HF=-591.6983016\RMSD=5.464e-09\ RMSF=2.076e-05\Dipole=0.4134225,0.6702638,0.5015273\PG=C01 [X(C10H9N1O 2)]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 15 minutes 16.5 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:47:05 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3948.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4834. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------- indole_3_acetic_acid_4205 ------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,3.180801743,1.1027954617,0.6257010608 C,0,0.3362370063,-2.8449770431,0.2978024968 C,0,1.7435238123,-2.8678921927,0.3831868555 C,0,-0.3628844461,-1.644881552,0.300637046 C,0,2.4786721362,-1.6916594663,0.4739409788 C,0,1.1320419919,1.6724549065,0.5321605665 C,0,-1.4190847283,1.5080446111,0.3946664554 C,0,0.3510686739,-0.4381016567,0.39394909 C,0,1.7693559651,-0.4862612012,0.4782622763 C,0,-0.0305159992,0.952322794,0.431028021 C,0,-2.1084650302,1.4063301051,-0.959680064 N,0,2.2165399147,0.8175547905,0.5607998786 O,0,-3.4172479018,1.7641333282,-0.8545498605 O,0,-1.6087365903,1.074821288,-2.0084353823 H,0,-0.2066411712,-3.7833628344,0.2245144146 H,0,2.2634510952,-3.8220229902,0.3764829639 H,0,-1.4473684679,-1.6407003838,0.2253578037 H,0,3.5637433021,-1.7095001077,0.538047475 H,0,1.2758975297,2.7433000578,0.5879770102 H,0,-1.4203620971,2.5708703748,0.6703063691 H,0,-2.0719326958,1.0183996796,1.1296157483 H,0,-3.7851889954,1.6934244507,-1.7554423863 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 4.876882 0.000000 3 C 4.229768 1.410061 0.000000 4 C 4.495899 1.388887 2.437114 0.000000 5 C 2.885307 2.439507 1.390037 2.847221 0.000000 6 C 2.128539 4.592975 4.583760 3.645974 3.624095 7 C 4.623479 4.694607 5.399171 3.326461 5.043501 8 C 3.230397 2.408841 2.800523 1.405259 2.470729 9 C 2.130497 2.765852 2.383668 2.433187 1.398618 10 C 3.220730 3.817295 4.212309 2.621629 3.645341 11 C 5.530091 5.062751 5.908476 3.734346 5.717922 12 N 1.007658 4.125390 3.719921 3.575571 2.524364 13 O 6.794319 6.054788 7.044233 4.720696 6.961987 14 O 5.466181 4.946360 5.701096 3.778988 5.524719 15 H 5.959049 1.086580 2.160187 2.145532 3.412967 16 H 5.015723 2.162166 1.086616 3.412233 2.143424 17 H 5.395091 2.153318 3.422383 1.087102 3.934232 18 H 2.839601 3.429843 2.163112 3.934329 1.087110 19 H 2.514227 5.674152 5.634367 4.693006 4.596579 20 H 4.829901 5.705769 6.298631 4.362050 5.780155 21 H 5.277525 4.627837 5.497102 3.271256 5.336884 22 H 7.385372 6.465219 7.479707 5.204221 7.460891 6 7 8 9 10 6 C 0.000000 7 C 2.560114 0.000000 8 C 2.254655 2.630766 0.000000 9 C 2.251473 3.761701 1.421607 0.000000 10 C 1.371262 1.496086 1.442311 2.304624 0.000000 11 C 3.577331 1.523104 3.359099 4.548305 2.541272 12 N 1.381235 3.704341 2.254883 1.380841 2.254831 13 O 4.756828 2.370396 4.539691 5.808745 3.712371 14 O 3.784661 2.449193 3.449815 4.475729 2.908052 15 H 5.626070 5.431203 3.395662 3.852250 4.743457 16 H 5.611917 6.478505 3.886957 3.373692 5.297135 17 H 4.210046 3.153420 2.170033 3.426953 2.962016 18 H 4.165432 5.933104 3.458106 2.172490 4.473863 19 H 1.081905 2.970884 3.318776 3.268884 2.222375 20 H 2.709428 1.097988 3.502607 4.422356 2.146770 21 H 3.324183 1.098232 2.921222 4.176573 2.158651 22 H 5.423350 3.202465 5.125614 6.371298 4.407659 11 12 13 14 15 11 C 0.000000 12 N 4.622141 0.000000 13 O 1.360878 5.885473 0.000000 14 O 1.208104 4.615181 2.253290 0.000000 15 H 5.652624 5.210886 6.499776 5.527557 0.000000 16 H 6.945118 4.643474 8.061695 6.682870 2.475065 17 H 3.335530 4.424903 4.079157 3.519933 2.475966 18 H 6.642705 2.863823 7.920839 6.402466 4.314511 19 H 3.954319 2.143372 5.006522 4.224487 6.702787 20 H 2.118135 4.038956 2.638857 3.073972 6.484453 21 H 2.125319 4.330691 2.510559 3.172554 5.230243 22 H 1.878048 6.492525 0.975699 2.276757 6.835308 16 17 18 19 20 16 H 0.000000 17 H 4.307109 0.000000 18 H 2.485883 5.021329 0.000000 19 H 6.642549 5.173696 5.006412 0.000000 20 H 7.384165 4.235096 6.571177 2.703022 0.000000 21 H 6.541594 2.877251 6.289057 3.804816 1.745186 22 H 8.458801 4.528285 8.417054 5.675249 3.499511 21 22 21 H 0.000000 22 H 3.422640 0.000000 Framework group C1[X(C10H9NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.869267 2.836911 0.427711 2 6 0 -2.067851 -1.993280 -0.215555 3 6 0 -3.161482 -1.180924 0.148202 4 6 0 -0.807308 -1.448192 -0.422725 5 6 0 -3.016068 0.191878 0.310905 6 6 0 0.043953 2.084372 -0.123608 7 6 0 1.896140 0.452505 -0.802280 8 6 0 -0.627852 -0.062972 -0.268728 9 6 0 -1.744966 0.735571 0.099174 10 6 0 0.502063 0.822972 -0.405321 11 6 0 2.680227 -0.302657 0.262982 12 7 0 -1.302725 2.041156 0.180367 13 8 0 3.858793 -0.754553 -0.245700 14 8 0 2.354847 -0.490046 1.411254 15 1 0 -2.216465 -3.063470 -0.330724 16 1 0 -4.135576 -1.635946 0.305778 17 1 0 0.029504 -2.086797 -0.694237 18 1 0 -3.858987 0.817747 0.593013 19 1 0 0.578189 3.025147 -0.116226 20 1 0 2.481488 1.347973 -1.049427 21 1 0 1.909629 -0.161577 -1.712684 22 1 0 4.310296 -1.206929 0.491517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5594640 0.5394775 0.4387844 162 basis functions, 249 primitive gaussians, 162 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 738.7966722380 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -587.818665279 A.U. after 13 cycles Convg = 0.3190D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 162 NOA= 46 NOB= 46 NVA= 116 NVB= 116 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 H Isotropic = 25.5070 Anisotropy = 13.9466 XX= 27.1402 YX= -4.4419 ZX= -2.8010 XY= -4.9137 YY= 30.5667 ZY= 2.9032 XZ= -2.8116 YZ= 2.7697 ZZ= 18.8140 Eigenvalues: 17.7761 23.9401 34.8047 2 C Isotropic = 98.6436 Anisotropy = 147.5504 XX= 93.5672 YX= -7.2094 ZX= 22.5539 XY= -8.4881 YY= 13.9361 ZY= -23.7668 XZ= 22.7432 YZ= -24.2291 ZZ= 188.4276 Eigenvalues: 10.4144 88.5058 197.0106 3 C Isotropic = 96.6936 Anisotropy = 150.6571 XX= 26.1292 YX= -30.4110 ZX= 34.6927 XY= -26.6430 YY= 76.3829 ZY= -11.1492 XZ= 35.4812 YZ= -10.2606 ZZ= 187.5686 Eigenvalues: 8.8091 84.1399 197.1317 4 C Isotropic = 98.6349 Anisotropy = 146.2846 XX= 59.8936 YX= 30.2925 ZX= 35.2418 XY= 27.0810 YY= 51.1373 ZY= -26.1438 XZ= 34.9859 YZ= -23.8952 ZZ= 184.8738 Eigenvalues: 16.0229 83.7239 196.1579 5 C Isotropic = 107.7478 Anisotropy = 129.3868 XX= 55.4498 YX= 17.5554 ZX= 34.1063 XY= 22.0784 YY= 84.7081 ZY= -20.6498 XZ= 35.2748 YZ= -20.1221 ZZ= 183.0855 Eigenvalues: 34.5814 94.6563 194.0057 6 C Isotropic = 95.7117 Anisotropy = 86.5312 XX= 55.4771 YX= -37.6698 ZX= 16.9675 XY= -31.2285 YY= 81.9085 ZY= -2.3398 XZ= 15.0744 YZ= -2.0154 ZZ= 149.7497 Eigenvalues: 30.5775 103.1585 153.3992 7 C Isotropic = 176.4716 Anisotropy = 38.7141 XX= 191.4151 YX= -14.9183 ZX= 1.9342 XY= -17.2048 YY= 164.1505 ZY= -5.8176 XZ= 11.7750 YZ= -11.1676 ZZ= 173.8492 Eigenvalues: 155.2912 171.8426 202.2810 8 C Isotropic = 93.7059 Anisotropy = 137.3863 XX= 43.6081 YX= -3.0141 ZX= 32.4698 XY= -2.4936 YY= 61.3088 ZY= -16.4448 XZ= 30.1581 YZ= -15.1768 ZZ= 176.2009 Eigenvalues: 36.5588 59.2623 185.2968 9 C Isotropic = 87.6954 Anisotropy = 120.3010 XX= 75.8503 YX= -2.3018 ZX= 20.5858 XY= -0.8146 YY= 27.1672 ZY= -19.8131 XZ= 22.0759 YZ= -19.7537 ZZ= 160.0687 Eigenvalues: 24.2362 70.9539 167.8961 10 C Isotropic = 108.8444 Anisotropy = 96.0995 XX= 59.7975 YX= -9.7108 ZX= 26.0606 XY= -13.9391 YY= 101.2508 ZY= -8.4167 XZ= 24.1769 YZ= -9.1456 ZZ= 165.4850 Eigenvalues: 52.2099 101.4127 172.9107 11 C Isotropic = 51.8518 Anisotropy = 82.7644 XX= -5.2056 YX= 63.6258 ZX= -14.6579 XY= 58.5110 YY= 72.7475 ZY= 11.9211 XZ= 4.9101 YZ= 2.2788 ZZ= 88.0136 Eigenvalues: -39.1408 87.6681 107.0281 12 N Isotropic = 156.3942 Anisotropy = 66.6824 XX= 149.6704 YX= 22.6004 ZX= 14.8845 XY= 27.4683 YY= 124.3968 ZY= -17.1320 XZ= 15.2080 YZ= -15.9321 ZZ= 195.1154 Eigenvalues: 103.6967 164.6367 200.8491 13 O Isotropic = 160.4152 Anisotropy = 186.8526 XX= 261.5517 YX= -42.6050 ZX= 12.0161 XY= -2.5200 YY= 175.2841 ZY= 40.0981 XZ= -105.7954 YZ= 96.8431 ZZ= 44.4099 Eigenvalues: 10.3164 185.9457 284.9837 14 O Isotropic = -77.8946 Anisotropy = 563.5365 XX= -148.0427 YX= 188.7199 ZX= 142.9574 XY= 195.6262 YY= 161.3906 ZY= 107.4506 XZ= 104.2400 YZ= 116.7666 ZZ= -247.0318 Eigenvalues: -331.3941 -200.0861 297.7963 15 H Isotropic = 24.8256 Anisotropy = 4.3349 XX= 26.6834 YX= 0.9766 ZX= -1.2216 XY= 0.8094 YY= 26.9261 ZY= 0.7265 XZ= -1.1813 YZ= 0.7473 ZZ= 20.8674 Eigenvalues: 20.5021 26.2592 27.7156 16 H Isotropic = 24.8068 Anisotropy = 4.0162 XX= 26.6620 YX= 0.6640 ZX= -1.2844 XY= 0.8586 YY= 26.7309 ZY= 0.6299 XZ= -1.1858 YZ= 0.7132 ZZ= 21.0275 Eigenvalues: 20.6586 26.2775 27.4843 17 H Isotropic = 24.4998 Anisotropy = 6.7459 XX= 27.1203 YX= 1.4602 ZX= -1.1388 XY= 2.2356 YY= 27.1760 ZY= 1.1046 XZ= -1.2492 YZ= 1.0026 ZZ= 19.2032 Eigenvalues: 18.8127 25.6897 28.9971 18 H Isotropic = 24.9568 Anisotropy = 4.8860 XX= 27.8341 YX= 0.5030 ZX= -1.7350 XY= 0.0480 YY= 26.5375 ZY= 0.8770 XZ= -1.6644 YZ= 0.7653 ZZ= 20.4987 Eigenvalues: 20.0104 26.6458 28.2141 19 H Isotropic = 25.1743 Anisotropy = 4.6791 XX= 25.9648 YX= -0.5177 ZX= -1.0571 XY= 1.5013 YY= 28.1807 ZY= 0.4354 XZ= -0.8574 YZ= 0.4580 ZZ= 21.3775 Eigenvalues: 21.1450 26.0843 28.2937 20 H Isotropic = 28.4543 Anisotropy = 8.2503 XX= 30.9367 YX= 2.1574 ZX= -2.2355 XY= 1.3186 YY= 30.6170 ZY= -2.5116 XZ= -3.1663 YZ= -2.8762 ZZ= 23.8094 Eigenvalues: 22.3740 29.0346 33.9545 21 H Isotropic = 28.1094 Anisotropy = 8.3533 XX= 28.5706 YX= -1.9678 ZX= -1.2240 XY= -0.8586 YY= 25.8517 ZY= 3.3872 XZ= -2.8555 YZ= 4.8633 ZZ= 29.9060 Eigenvalues: 23.2792 27.3708 33.6783 22 H Isotropic = 26.6825 Anisotropy = 13.9811 XX= 30.8407 YX= -4.7610 ZX= 7.0476 XY= -3.6306 YY= 27.6602 ZY= -2.4911 XZ= 4.1638 YZ= -1.2480 ZZ= 21.5466 Eigenvalues: 18.9111 25.1332 36.0032 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15537 -19.10355 -14.37239 -10.30418 -10.21472 Alpha occ. eigenvalues -- -10.21361 -10.19599 -10.18043 -10.17981 -10.17758 Alpha occ. eigenvalues -- -10.17532 -10.17450 -10.16928 -1.13982 -1.04818 Alpha occ. eigenvalues -- -1.01839 -0.86971 -0.83473 -0.77404 -0.76000 Alpha occ. eigenvalues -- -0.73769 -0.64814 -0.63527 -0.61377 -0.57490 Alpha occ. eigenvalues -- -0.55548 -0.50885 -0.50046 -0.49153 -0.47965 Alpha occ. eigenvalues -- -0.47204 -0.45107 -0.44473 -0.43792 -0.42490 Alpha occ. eigenvalues -- -0.41098 -0.39012 -0.38640 -0.36442 -0.34781 Alpha occ. eigenvalues -- -0.34640 -0.31403 -0.28668 -0.27347 -0.23245 Alpha occ. eigenvalues -- -0.21197 Alpha virt. eigenvalues -- -0.00032 0.02909 0.04016 0.07833 0.11467 Alpha virt. eigenvalues -- 0.12489 0.13080 0.15200 0.17286 0.17793 Alpha virt. eigenvalues -- 0.19137 0.20001 0.21779 0.23260 0.25177 Alpha virt. eigenvalues -- 0.26809 0.27504 0.29009 0.30825 0.34603 Alpha virt. eigenvalues -- 0.35571 0.38590 0.39356 0.44184 0.46691 Alpha virt. eigenvalues -- 0.49544 0.59435 0.62426 0.66150 0.69869 Alpha virt. eigenvalues -- 0.71061 0.71481 0.73794 0.74107 0.75750 Alpha virt. eigenvalues -- 0.76307 0.77367 0.80428 0.80949 0.81806 Alpha virt. eigenvalues -- 0.82832 0.84062 0.84448 0.88038 0.88461 Alpha virt. eigenvalues -- 0.89268 0.89317 0.92583 0.96978 0.98998 Alpha virt. eigenvalues -- 0.99172 1.00612 1.02919 1.05676 1.06705 Alpha virt. eigenvalues -- 1.07992 1.09477 1.10691 1.15539 1.16714 Alpha virt. eigenvalues -- 1.18522 1.20949 1.27159 1.29872 1.31335 Alpha virt. eigenvalues -- 1.38272 1.41437 1.43287 1.46006 1.46768 Alpha virt. eigenvalues -- 1.52806 1.55757 1.57418 1.60978 1.62373 Alpha virt. eigenvalues -- 1.65667 1.67436 1.69303 1.71933 1.74187 Alpha virt. eigenvalues -- 1.82317 1.91013 1.91883 2.02997 2.04250 Alpha virt. eigenvalues -- 2.05157 2.07049 2.08711 2.12883 2.13261 Alpha virt. eigenvalues -- 2.15883 2.16568 2.23139 2.27519 2.28195 Alpha virt. eigenvalues -- 2.33038 2.38421 2.42543 2.45697 2.47125 Alpha virt. eigenvalues -- 2.52405 2.55009 2.58238 2.62549 2.63660 Alpha virt. eigenvalues -- 2.68834 2.72633 2.76054 2.78029 2.78516 Alpha virt. eigenvalues -- 2.86088 2.87665 2.93151 3.00870 3.15612 Alpha virt. eigenvalues -- 3.41236 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.249392 2 C -0.148675 3 C -0.149348 4 C -0.151676 5 C -0.127306 6 C 0.166066 7 C -0.455268 8 C -0.048401 9 C 0.358022 10 C -0.027955 11 C 0.644074 12 N -0.758891 13 O -0.477523 14 O -0.481724 15 H 0.141145 16 H 0.143551 17 H 0.134596 18 H 0.134313 19 H 0.160835 20 H 0.204769 21 H 0.209699 22 H 0.280305 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.007529 3 C -0.005797 4 C -0.017080 5 C 0.007007 6 C 0.326900 7 C -0.040799 8 C -0.048401 9 C 0.358022 10 C -0.027955 11 C 0.644074 12 N -0.509499 13 O -0.197218 14 O -0.481724 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2504.5552 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 2.2410 Z= -0.7108 Tot= 2.3510 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H9N1O2\MILO\16-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\indole_3_acetic_acid _4205\\0,1\H,0,3.180801743,1.1027954617,0.6257010608\C,0,0.3362370063, -2.8449770431,0.2978024968\C,0,1.7435238123,-2.8678921927,0.3831868555 \C,0,-0.3628844461,-1.644881552,0.300637046\C,0,2.4786721362,-1.691659 4663,0.4739409788\C,0,1.1320419919,1.6724549065,0.5321605665\C,0,-1.41 90847283,1.5080446111,0.3946664554\C,0,0.3510686739,-0.4381016567,0.39 394909\C,0,1.7693559651,-0.4862612012,0.4782622763\C,0,-0.0305159992,0 .952322794,0.431028021\C,0,-2.1084650302,1.4063301051,-0.959680064\N,0 ,2.2165399147,0.8175547905,0.5607998786\O,0,-3.4172479018,1.7641333282 ,-0.8545498605\O,0,-1.6087365903,1.074821288,-2.0084353823\H,0,-0.2066 411712,-3.7833628344,0.2245144146\H,0,2.2634510952,-3.8220229902,0.376 4829639\H,0,-1.4473684679,-1.6407003838,0.2253578037\H,0,3.5637433021, -1.7095001077,0.538047475\H,0,1.2758975297,2.7433000578,0.5879770102\H ,0,-1.4203620971,2.5708703748,0.6703063691\H,0,-2.0719326958,1.0183996 796,1.1296157483\H,0,-3.7851889954,1.6934244507,-1.7554423863\\Version =IA64L-G03RevC.02\State=1-A\HF=-587.8186653\RMSD=3.190e-09\Dipole=0.42 05244,0.6932283,0.445137\PG=C01 [X(C10H9N1O2)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 1 minutes 4.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:48:14 2007.