Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3083.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3084. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- L_phenylalanine_3379 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5682 -3.038 -0.706 C -0.1621 -3.0341 -0.7096 C -2.2735 -1.8222 -0.7238 C 0.5378 -1.8129 -0.7258 C -1.57 -0.6039 -0.746 C 0.5798 0.7157 -0.7227 C -0.1543 -0.578 -0.7416 C 0.8642 1.2561 0.7112 C 1.6043 2.5063 0.7871 N -0.3986 1.3912 1.458 O 1.9151 2.9809 1.8752 O 1.9593 3.1354 -0.1997 H -2.0782 -3.9242 -0.6894 H 0.3505 -3.9188 -0.6973 H -3.296 -1.823 -0.7178 H 1.5603 -1.8357 -0.7212 H -2.106 0.2673 -0.7574 H 1.5288 0.6032 -1.2564 H 0.0227 1.4659 -1.2926 H 1.4601 0.503 1.2348 H -0.1809 1.7093 2.4047 H -0.9581 2.1186 1.0076 H 2.3631 3.7378 1.929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 estimate D2E/DX2 ! ! R2 R(1,3) 1.4057 estimate D2E/DX2 ! ! R3 R(1,13) 1.0226 estimate D2E/DX2 ! ! R4 R(2,4) 1.4076 estimate D2E/DX2 ! ! R5 R(2,14) 1.0225 estimate D2E/DX2 ! ! R6 R(3,5) 1.407 estimate D2E/DX2 ! ! R7 R(3,15) 1.0225 estimate D2E/DX2 ! ! R8 R(4,7) 1.4157 estimate D2E/DX2 ! ! R9 R(4,16) 1.0228 estimate D2E/DX2 ! ! R10 R(5,7) 1.4159 estimate D2E/DX2 ! ! R11 R(5,17) 1.0229 estimate D2E/DX2 ! ! R12 R(6,7) 1.4876 estimate D2E/DX2 ! ! R13 R(6,8) 1.5585 estimate D2E/DX2 ! ! R14 R(6,18) 1.0946 estimate D2E/DX2 ! ! R15 R(6,19) 1.0945 estimate D2E/DX2 ! ! R16 R(8,9) 1.4548 estimate D2E/DX2 ! ! R17 R(8,10) 1.4733 estimate D2E/DX2 ! ! R18 R(8,20) 1.0938 estimate D2E/DX2 ! ! R19 R(9,11) 1.2271 estimate D2E/DX2 ! ! R20 R(9,12) 1.2229 estimate D2E/DX2 ! ! R21 R(10,21) 1.0222 estimate D2E/DX2 ! ! R22 R(10,22) 1.0223 estimate D2E/DX2 ! ! R23 R(11,23) 0.8812 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9547 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0772 estimate D2E/DX2 ! ! A3 A(3,1,13) 119.968 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.9767 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.9248 estimate D2E/DX2 ! ! A6 A(4,2,14) 120.0982 estimate D2E/DX2 ! ! A7 A(1,3,5) 119.8839 estimate D2E/DX2 ! ! A8 A(1,3,15) 120.0656 estimate D2E/DX2 ! ! A9 A(5,3,15) 120.0503 estimate D2E/DX2 ! ! A10 A(2,4,7) 120.9176 estimate D2E/DX2 ! ! A11 A(2,4,16) 118.535 estimate D2E/DX2 ! ! A12 A(7,4,16) 120.5467 estimate D2E/DX2 ! ! A13 A(3,5,7) 121.0444 estimate D2E/DX2 ! ! A14 A(3,5,17) 118.4 estimate D2E/DX2 ! ! A15 A(7,5,17) 120.5536 estimate D2E/DX2 ! ! A16 A(7,6,8) 113.7838 estimate D2E/DX2 ! ! A17 A(7,6,18) 109.4068 estimate D2E/DX2 ! ! A18 A(7,6,19) 109.7727 estimate D2E/DX2 ! ! A19 A(8,6,18) 109.0277 estimate D2E/DX2 ! ! A20 A(8,6,19) 109.5285 estimate D2E/DX2 ! ! A21 A(18,6,19) 104.9435 estimate D2E/DX2 ! ! A22 A(4,7,5) 118.2206 estimate D2E/DX2 ! ! A23 A(4,7,6) 121.1447 estimate D2E/DX2 ! ! A24 A(5,7,6) 120.6202 estimate D2E/DX2 ! ! A25 A(6,8,9) 116.0274 estimate D2E/DX2 ! ! A26 A(6,8,10) 109.9832 estimate D2E/DX2 ! ! A27 A(6,8,20) 107.5236 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.3167 estimate D2E/DX2 ! ! A29 A(9,8,20) 106.831 estimate D2E/DX2 ! ! A30 A(10,8,20) 106.7051 estimate D2E/DX2 ! ! A31 A(8,9,11) 120.4956 estimate D2E/DX2 ! ! A32 A(8,9,12) 123.2054 estimate D2E/DX2 ! ! A33 A(11,9,12) 116.2968 estimate D2E/DX2 ! ! A34 A(8,10,21) 108.3881 estimate D2E/DX2 ! ! A35 A(8,10,22) 108.1216 estimate D2E/DX2 ! ! A36 A(21,10,22) 107.6495 estimate D2E/DX2 ! ! A37 A(9,11,23) 121.0051 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.2453 estimate D2E/DX2 ! ! D2 D(3,1,2,14) -179.9577 estimate D2E/DX2 ! ! D3 D(13,1,2,4) -179.6867 estimate D2E/DX2 ! ! D4 D(13,1,2,14) 0.1102 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 0.0383 estimate D2E/DX2 ! ! D6 D(2,1,3,15) -179.7789 estimate D2E/DX2 ! ! D7 D(13,1,3,5) 179.9705 estimate D2E/DX2 ! ! D8 D(13,1,3,15) 0.1532 estimate D2E/DX2 ! ! D9 D(1,2,4,7) -0.1395 estimate D2E/DX2 ! ! D10 D(1,2,4,16) 179.5591 estimate D2E/DX2 ! ! D11 D(14,2,4,7) -179.936 estimate D2E/DX2 ! ! D12 D(14,2,4,16) -0.2375 estimate D2E/DX2 ! ! D13 D(1,3,5,7) -0.4347 estimate D2E/DX2 ! ! D14 D(1,3,5,17) -179.9198 estimate D2E/DX2 ! ! D15 D(15,3,5,7) 179.3825 estimate D2E/DX2 ! ! D16 D(15,3,5,17) -0.1025 estimate D2E/DX2 ! ! D17 D(2,4,7,5) -0.2446 estimate D2E/DX2 ! ! D18 D(2,4,7,6) 178.3772 estimate D2E/DX2 ! ! D19 D(16,4,7,5) -179.937 estimate D2E/DX2 ! ! D20 D(16,4,7,6) -1.3153 estimate D2E/DX2 ! ! D21 D(3,5,7,4) 0.5322 estimate D2E/DX2 ! ! D22 D(3,5,7,6) -178.097 estimate D2E/DX2 ! ! D23 D(17,5,7,4) -179.9938 estimate D2E/DX2 ! ! D24 D(17,5,7,6) 1.3769 estimate D2E/DX2 ! ! D25 D(8,6,7,4) -89.5901 estimate D2E/DX2 ! ! D26 D(8,6,7,5) 88.9987 estimate D2E/DX2 ! ! D27 D(18,6,7,4) 32.6186 estimate D2E/DX2 ! ! D28 D(18,6,7,5) -148.7926 estimate D2E/DX2 ! ! D29 D(19,6,7,4) 147.2748 estimate D2E/DX2 ! ! D30 D(19,6,7,5) -34.1364 estimate D2E/DX2 ! ! D31 D(7,6,8,9) 178.7962 estimate D2E/DX2 ! ! D32 D(7,6,8,10) -56.5037 estimate D2E/DX2 ! ! D33 D(7,6,8,20) 59.3176 estimate D2E/DX2 ! ! D34 D(18,6,8,9) 56.3786 estimate D2E/DX2 ! ! D35 D(18,6,8,10) -178.9213 estimate D2E/DX2 ! ! D36 D(18,6,8,20) -63.1001 estimate D2E/DX2 ! ! D37 D(19,6,8,9) -57.9354 estimate D2E/DX2 ! ! D38 D(19,6,8,10) 66.7647 estimate D2E/DX2 ! ! D39 D(19,6,8,20) -177.4141 estimate D2E/DX2 ! ! D40 D(6,8,9,11) -177.3581 estimate D2E/DX2 ! ! D41 D(6,8,9,12) 2.0895 estimate D2E/DX2 ! ! D42 D(10,8,9,11) 57.6004 estimate D2E/DX2 ! ! D43 D(10,8,9,12) -122.9521 estimate D2E/DX2 ! ! D44 D(20,8,9,11) -57.5035 estimate D2E/DX2 ! ! D45 D(20,8,9,12) 121.9441 estimate D2E/DX2 ! ! D46 D(6,8,10,21) 177.685 estimate D2E/DX2 ! ! D47 D(6,8,10,22) -65.8933 estimate D2E/DX2 ! ! D48 D(9,8,10,21) -53.8359 estimate D2E/DX2 ! ! D49 D(9,8,10,22) 62.5858 estimate D2E/DX2 ! ! D50 D(20,8,10,21) 61.3488 estimate D2E/DX2 ! ! D51 D(20,8,10,22) 177.7705 estimate D2E/DX2 ! ! D52 D(8,9,11,23) -179.9807 estimate D2E/DX2 ! ! D53 D(12,9,11,23) 0.5348 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406110 0.000000 3 C 1.405679 2.434525 0.000000 4 C 2.436493 1.407641 2.811316 0.000000 5 C 2.434429 2.808804 1.407004 2.430002 0.000000 6 C 4.324864 3.822511 3.818672 2.528951 2.522603 7 C 2.837601 2.456321 2.457511 1.415708 1.415944 8 C 5.134620 4.634413 4.623886 3.404448 3.392398 9 C 6.559982 6.004691 6.004670 4.699125 4.701055 10 N 5.066426 4.933326 4.312939 3.988995 3.195343 11 O 7.417758 6.868492 6.882510 5.625182 5.645122 12 O 7.128146 6.543934 6.539807 5.175241 5.170761 13 H 1.022607 2.112848 2.111334 3.361900 3.359444 14 H 2.111230 1.022548 3.358841 2.114405 3.831351 15 H 2.112263 3.359786 1.022518 3.833822 2.113309 16 H 3.351607 2.098323 3.833825 1.022765 3.364034 17 H 3.349161 3.831485 2.096472 3.364210 1.022944 18 H 4.811724 4.048220 4.541334 2.664800 3.364545 19 H 4.812502 4.541370 4.050638 3.367064 2.668246 20 H 5.047374 4.350092 4.814814 3.171432 3.785539 21 H 5.842766 5.674422 5.161199 4.766807 4.148181 22 H 5.468013 5.489327 4.500881 4.549625 3.295685 23 H 8.264975 7.693990 7.710318 6.417940 6.440129 6 7 8 9 10 6 C 0.000000 7 C 1.487589 0.000000 8 C 1.558520 2.551841 0.000000 9 C 2.556432 3.865554 1.454823 0.000000 10 N 2.483751 2.962376 1.473304 2.388548 0.000000 11 O 3.696382 4.878097 2.331142 1.227112 2.838029 12 O 2.833990 4.307006 2.358125 1.222933 3.368961 13 H 5.347405 3.860203 6.120041 7.555937 5.973764 14 H 4.640239 3.379013 5.387704 6.712479 5.779496 15 H 4.633233 3.379478 5.369373 6.709732 4.843564 16 H 2.733317 2.126518 3.477866 4.596724 4.358794 17 H 2.723195 2.126950 3.457832 4.600536 3.014359 18 H 1.094574 2.119688 2.177021 2.793453 3.421079 19 H 1.094507 2.124255 2.183427 2.812302 2.783680 20 H 2.156844 2.771463 1.093807 2.057775 2.072072 21 H 3.368462 3.889942 2.040972 2.537475 1.022165 22 H 2.706881 3.313223 2.037777 2.600928 1.022258 23 H 4.398268 5.665292 3.144610 1.842907 3.654499 11 12 13 14 15 11 O 0.000000 12 O 2.081114 0.000000 13 H 8.378784 8.147341 0.000000 14 H 7.528054 7.252419 2.428719 0.000000 15 H 7.546964 7.243779 2.428762 4.205920 0.000000 16 H 5.483321 5.014279 4.195417 2.409044 4.856318 17 H 5.519371 5.006365 4.192144 4.854013 2.405623 18 H 3.950899 2.777406 5.816295 4.706322 5.427267 19 H 3.988905 2.780662 5.816426 5.427415 4.707550 20 H 2.599447 3.039164 5.985166 4.951418 5.642997 21 H 2.508097 3.660207 6.701457 6.448279 5.650752 22 H 3.122750 3.317029 6.375725 6.408535 4.896835 23 H 0.881190 2.248845 9.235118 8.340955 8.363818 16 17 18 19 20 16 H 0.000000 17 H 4.226781 0.000000 18 H 2.497131 3.684237 0.000000 19 H 3.686635 2.500889 1.736058 0.000000 20 H 3.050491 4.091636 2.494161 3.062849 0.000000 21 H 5.036869 3.972940 4.189294 3.710893 2.348767 22 H 4.996757 2.803607 3.688740 2.584358 2.917100 23 H 6.223500 6.263703 4.546267 4.584507 3.429468 21 22 23 21 H 0.000000 22 H 1.650289 0.000000 23 H 3.288319 3.808038 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.741009 0.111920 -0.336559 2 6 0 3.099352 -1.105203 -0.626443 3 6 0 3.041857 1.132327 0.331191 4 6 0 1.756196 -1.298728 -0.252371 5 6 0 1.701231 0.932502 0.708620 6 6 0 -0.395546 -0.467953 0.784651 7 6 0 1.034365 -0.282475 0.418763 8 6 0 -1.392248 -0.005314 -0.320579 9 6 0 -2.804583 -0.190064 -0.024461 10 7 0 -1.146372 1.406831 -0.661192 11 8 0 -3.658510 0.100881 -0.856304 12 8 0 -3.212990 -0.642340 1.035830 13 1 0 4.715273 0.255941 -0.611866 14 1 0 3.608575 -1.847419 -1.111636 15 1 0 3.505774 2.019338 0.539841 16 1 0 1.309130 -2.189950 -0.480194 17 1 0 1.213772 1.690679 1.192322 18 1 0 -0.578977 -1.522891 1.011701 19 1 0 -0.611010 0.063051 1.717151 20 1 0 -1.178686 -0.587809 -1.221415 21 1 0 -1.785418 1.673120 -1.413211 22 1 0 -1.375841 1.975753 0.156539 23 1 0 -4.515790 -0.008040 -0.683961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5834005 0.4409576 0.4214657 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.7163252220 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.728912819 A.U. after 15 cycles Convg = 0.8791D-08 -V/T = 2.0075 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20249 -19.11064 -14.32646 -10.30664 -10.22948 Alpha occ. eigenvalues -- -10.18856 -10.18781 -10.17606 -10.17549 -10.17508 Alpha occ. eigenvalues -- -10.17430 -10.17405 -1.16927 -1.00094 -0.90410 Alpha occ. eigenvalues -- -0.84002 -0.77376 -0.74337 -0.73678 -0.69934 Alpha occ. eigenvalues -- -0.63462 -0.60375 -0.57606 -0.52683 -0.50947 Alpha occ. eigenvalues -- -0.50639 -0.48473 -0.47210 -0.46304 -0.44942 Alpha occ. eigenvalues -- -0.41845 -0.41660 -0.40351 -0.39283 -0.36993 Alpha occ. eigenvalues -- -0.35974 -0.33905 -0.33528 -0.33338 -0.30744 Alpha occ. eigenvalues -- -0.27575 -0.24095 -0.23262 -0.22922 Alpha virt. eigenvalues -- 0.00424 0.00669 0.01815 0.07666 0.09782 Alpha virt. eigenvalues -- 0.11589 0.12218 0.13717 0.15311 0.16601 Alpha virt. eigenvalues -- 0.17333 0.18002 0.18616 0.20877 0.20981 Alpha virt. eigenvalues -- 0.23389 0.24775 0.25714 0.29356 0.31273 Alpha virt. eigenvalues -- 0.32101 0.34534 0.35407 0.37304 0.42110 Alpha virt. eigenvalues -- 0.46745 0.53187 0.53467 0.54323 0.54995 Alpha virt. eigenvalues -- 0.55150 0.56633 0.56937 0.59139 0.60328 Alpha virt. eigenvalues -- 0.60535 0.61214 0.61305 0.62347 0.63125 Alpha virt. eigenvalues -- 0.65497 0.66028 0.67226 0.68177 0.70257 Alpha virt. eigenvalues -- 0.72098 0.74647 0.76787 0.80710 0.81455 Alpha virt. eigenvalues -- 0.84275 0.85017 0.86512 0.87126 0.88337 Alpha virt. eigenvalues -- 0.88867 0.90096 0.90458 0.92371 0.93429 Alpha virt. eigenvalues -- 0.93641 0.94468 0.95624 0.96528 0.97012 Alpha virt. eigenvalues -- 0.98572 0.99823 1.01227 1.01560 1.06283 Alpha virt. eigenvalues -- 1.10451 1.11435 1.13910 1.14909 1.15826 Alpha virt. eigenvalues -- 1.18846 1.20389 1.27364 1.30532 1.35316 Alpha virt. eigenvalues -- 1.39657 1.42530 1.44049 1.45992 1.48375 Alpha virt. eigenvalues -- 1.48819 1.49854 1.51556 1.51874 1.54628 Alpha virt. eigenvalues -- 1.55681 1.63992 1.66906 1.67200 1.74569 Alpha virt. eigenvalues -- 1.79534 1.79928 1.81030 1.84008 1.86394 Alpha virt. eigenvalues -- 1.89008 1.89284 1.91902 1.93736 1.96782 Alpha virt. eigenvalues -- 1.98152 2.00563 2.02522 2.05489 2.06014 Alpha virt. eigenvalues -- 2.07114 2.08639 2.10267 2.13810 2.14048 Alpha virt. eigenvalues -- 2.15622 2.17083 2.19747 2.20762 2.27204 Alpha virt. eigenvalues -- 2.28478 2.30615 2.31632 2.38408 2.40676 Alpha virt. eigenvalues -- 2.44087 2.47600 2.52479 2.58360 2.61008 Alpha virt. eigenvalues -- 2.61667 2.64663 2.66651 2.70154 2.72603 Alpha virt. eigenvalues -- 2.74637 2.75984 2.76448 2.77272 2.89779 Alpha virt. eigenvalues -- 2.91053 2.94660 3.04613 3.08355 3.20086 Alpha virt. eigenvalues -- 3.43098 3.80068 3.93138 4.10373 4.13799 Alpha virt. eigenvalues -- 4.16845 4.18303 4.28357 4.35810 4.39760 Alpha virt. eigenvalues -- 4.43442 4.67504 4.72759 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.126906 2 C -0.121863 3 C -0.125745 4 C -0.179543 5 C -0.144856 6 C -0.361770 7 C 0.187337 8 C -0.059609 9 C 0.531534 10 N -0.699930 11 O -0.487065 12 O -0.507631 13 H 0.121137 14 H 0.122275 15 H 0.122377 16 H 0.114855 17 H 0.110903 18 H 0.161913 19 H 0.154868 20 H 0.164778 21 H 0.310115 22 H 0.297949 23 H 0.414877 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005769 2 C 0.000412 3 C -0.003368 4 C -0.064688 5 C -0.033953 6 C -0.044989 7 C 0.187337 8 C 0.105169 9 C 0.531534 10 N -0.091866 11 O -0.072188 12 O -0.507631 13 H 0.000000 14 H 0.000000 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 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2618.0385 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4208 Y= 0.9583 Z= -1.6895 Tot= 2.4065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.144797459 RMS 0.022433934 Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00722 0.00930 0.01364 0.01497 Eigenvalues --- 0.01894 0.01930 0.01940 0.01952 0.01973 Eigenvalues --- 0.01997 0.02004 0.02006 0.02011 0.03932 Eigenvalues --- 0.03979 0.04143 0.04602 0.05154 0.05365 Eigenvalues --- 0.07020 0.09672 0.13034 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18011 0.19015 0.21901 0.22000 Eigenvalues --- 0.22000 0.23465 0.24992 0.25000 0.25000 Eigenvalues --- 0.26939 0.33715 0.34289 0.34297 0.34376 Eigenvalues --- 0.35348 0.37620 0.40166 0.40231 0.43405 Eigenvalues --- 0.43872 0.43900 0.43925 0.43934 0.43939 Eigenvalues --- 0.43980 0.43994 0.44005 0.44427 0.44618 Eigenvalues --- 0.76568 0.92300 0.940951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.106D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.491D-01. Angle between NR and scaled steps= 60.95 degrees. Angle between quadratic step and forces= 19.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02914817 RMS(Int)= 0.00074118 Iteration 2 RMS(Cart)= 0.00127787 RMS(Int)= 0.00003766 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00003764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65716 -0.00951 0.00000 -0.01355 -0.01355 2.64361 R2 2.65635 -0.00822 0.00000 -0.01168 -0.01168 2.64467 R3 1.93245 0.05303 0.00000 0.07704 0.07704 2.00949 R4 2.66006 -0.00947 0.00000 -0.01367 -0.01367 2.64638 R5 1.93234 0.05291 0.00000 0.07686 0.07686 2.00919 R6 2.65885 -0.00982 0.00000 -0.01414 -0.01415 2.64471 R7 1.93228 0.05288 0.00000 0.07681 0.07681 2.00909 R8 2.67530 -0.01277 0.00000 -0.01892 -0.01892 2.65639 R9 1.93274 0.05354 0.00000 0.07780 0.07780 2.01055 R10 2.67575 -0.01269 0.00000 -0.01879 -0.01879 2.65695 R11 1.93308 0.05229 0.00000 0.07602 0.07602 2.00910 R12 2.81113 0.01529 0.00000 0.02609 0.02609 2.83722 R13 2.94518 -0.01079 0.00000 -0.02082 -0.02082 2.92436 R14 2.06845 0.00080 0.00000 0.00136 0.00136 2.06980 R15 2.06832 0.00180 0.00000 0.00305 0.00305 2.07137 R16 2.74922 0.03976 0.00000 0.06359 0.06359 2.81280 R17 2.78414 0.00810 0.00000 0.01344 0.01344 2.79759 R18 2.06700 0.00503 0.00000 0.00849 0.00849 2.07548 R19 2.31891 0.14480 0.00000 0.12354 0.12354 2.44244 R20 2.31101 0.02552 0.00000 0.02144 0.02144 2.33245 R21 1.93161 -0.00288 0.00000 -0.00418 -0.00418 1.92744 R22 1.93179 -0.00151 0.00000 -0.00219 -0.00219 1.92960 R23 1.66521 0.11450 0.00000 0.11284 0.11284 1.77804 A1 2.09360 -0.00231 0.00000 -0.00451 -0.00452 2.08909 A2 2.09574 0.00094 0.00000 0.00173 0.00173 2.09747 A3 2.09384 0.00137 0.00000 0.00279 0.00279 2.09662 A4 2.09399 0.00029 0.00000 0.00080 0.00080 2.09478 A5 2.09308 0.00053 0.00000 0.00124 0.00124 2.09432 A6 2.09611 -0.00081 0.00000 -0.00203 -0.00203 2.09408 A7 2.09237 0.00095 0.00000 0.00225 0.00224 2.09461 A8 2.09554 0.00000 0.00000 0.00005 0.00005 2.09559 A9 2.09527 -0.00095 0.00000 -0.00229 -0.00229 2.09298 A10 2.11041 0.00073 0.00000 0.00133 0.00133 2.11174 A11 2.06883 0.00232 0.00000 0.00589 0.00589 2.07472 A12 2.10394 -0.00304 0.00000 -0.00722 -0.00722 2.09672 A13 2.11262 -0.00008 0.00000 -0.00034 -0.00034 2.11228 A14 2.06647 0.00297 0.00000 0.00733 0.00733 2.07380 A15 2.10406 -0.00289 0.00000 -0.00698 -0.00698 2.09708 A16 1.98590 -0.00060 0.00000 -0.00144 -0.00143 1.98447 A17 1.90951 0.00196 0.00000 0.00543 0.00541 1.91492 A18 1.91590 0.00312 0.00000 0.00907 0.00905 1.92495 A19 1.90289 -0.00265 0.00000 -0.00799 -0.00800 1.89490 A20 1.91163 -0.00257 0.00000 -0.00727 -0.00727 1.90436 A21 1.83161 0.00082 0.00000 0.00243 0.00235 1.83396 A22 2.06334 0.00043 0.00000 0.00048 0.00049 2.06383 A23 2.11437 -0.00331 0.00000 -0.00643 -0.00643 2.10794 A24 2.10522 0.00289 0.00000 0.00599 0.00599 2.11121 A25 2.02506 -0.01486 0.00000 -0.03500 -0.03500 1.99006 A26 1.91957 0.00366 0.00000 0.00802 0.00818 1.92775 A27 1.87664 0.00286 0.00000 0.00543 0.00543 1.88207 A28 1.90794 0.00908 0.00000 0.02142 0.02145 1.92939 A29 1.86455 0.00360 0.00000 0.00902 0.00894 1.87350 A30 1.86236 -0.00388 0.00000 -0.00763 -0.00775 1.85460 A31 2.10305 -0.04049 0.00000 -0.08111 -0.08111 2.02193 A32 2.15034 -0.00446 0.00000 -0.00893 -0.00893 2.14141 A33 2.02976 0.04496 0.00000 0.09008 0.09008 2.11984 A34 1.89173 0.00482 0.00000 0.01177 0.01175 1.90348 A35 1.88708 0.00299 0.00000 0.00730 0.00728 1.89436 A36 1.87884 -0.00352 0.00000 -0.00860 -0.00865 1.87019 A37 2.11194 -0.03303 0.00000 -0.08074 -0.08074 2.03120 D1 0.00428 -0.00008 0.00000 -0.00028 -0.00027 0.00401 D2 -3.14085 0.00025 0.00000 0.00094 0.00095 -3.13991 D3 -3.13613 -0.00026 0.00000 -0.00097 -0.00097 -3.13710 D4 0.00192 0.00007 0.00000 0.00025 0.00025 0.00217 D5 0.00067 -0.00013 0.00000 -0.00047 -0.00047 0.00020 D6 -3.13773 -0.00019 0.00000 -0.00072 -0.00072 -3.13846 D7 3.14108 0.00006 0.00000 0.00023 0.00023 3.14131 D8 0.00267 -0.00000 0.00000 -0.00002 -0.00002 0.00265 D9 -0.00243 0.00012 0.00000 0.00046 0.00046 -0.00198 D10 3.13390 0.00051 0.00000 0.00188 0.00188 3.13578 D11 -3.14048 -0.00021 0.00000 -0.00077 -0.00077 -3.14125 D12 -0.00415 0.00017 0.00000 0.00065 0.00065 -0.00349 D13 -0.00759 0.00028 0.00000 0.00103 0.00103 -0.00655 D14 -3.14019 -0.00009 0.00000 -0.00037 -0.00038 -3.14057 D15 3.13082 0.00035 0.00000 0.00129 0.00129 3.13211 D16 -0.00179 -0.00002 0.00000 -0.00011 -0.00012 -0.00191 D17 -0.00427 0.00002 0.00000 0.00008 0.00008 -0.00419 D18 3.11327 0.00066 0.00000 0.00241 0.00240 3.11567 D19 -3.14049 -0.00038 0.00000 -0.00141 -0.00140 3.14129 D20 -0.02296 0.00025 0.00000 0.00092 0.00092 -0.02204 D21 0.00929 -0.00023 0.00000 -0.00084 -0.00083 0.00846 D22 -3.10838 -0.00078 0.00000 -0.00298 -0.00298 -3.11136 D23 -3.14148 0.00018 0.00000 0.00067 0.00067 -3.14082 D24 0.02403 -0.00037 0.00000 -0.00147 -0.00148 0.02255 D25 -1.56364 0.00010 0.00000 0.00039 0.00039 -1.56325 D26 1.55332 0.00072 0.00000 0.00270 0.00270 1.55602 D27 0.56930 -0.00229 0.00000 -0.00692 -0.00694 0.56236 D28 -2.59692 -0.00167 0.00000 -0.00461 -0.00464 -2.60156 D29 2.57043 0.00151 0.00000 0.00402 0.00405 2.57448 D30 -0.59579 0.00213 0.00000 0.00633 0.00635 -0.58944 D31 3.12058 -0.00345 0.00000 -0.00976 -0.00974 3.11084 D32 -0.98618 0.00039 0.00000 -0.00118 -0.00118 -0.98736 D33 1.03529 -0.00069 0.00000 -0.00300 -0.00301 1.03228 D34 0.98399 -0.00360 0.00000 -0.00987 -0.00984 0.97415 D35 -3.12277 0.00024 0.00000 -0.00128 -0.00128 -3.12405 D36 -1.10130 -0.00085 0.00000 -0.00310 -0.00311 -1.10441 D37 -1.01116 -0.00175 0.00000 -0.00448 -0.00447 -1.01564 D38 1.16526 0.00209 0.00000 0.00410 0.00408 1.16935 D39 -3.09646 0.00100 0.00000 0.00228 0.00226 -3.09420 D40 -3.09548 0.00079 0.00000 0.00126 0.00123 -3.09426 D41 0.03647 0.00261 0.00000 0.00796 0.00786 0.04433 D42 1.00532 -0.00036 0.00000 -0.00067 -0.00050 1.00482 D43 -2.14592 0.00146 0.00000 0.00604 0.00613 -2.13978 D44 -1.00363 -0.00225 0.00000 -0.00718 -0.00721 -1.01083 D45 2.12833 -0.00043 0.00000 -0.00047 -0.00058 2.12775 D46 3.10119 0.00405 0.00000 0.00895 0.00890 3.11008 D47 -1.15006 0.00405 0.00000 0.00895 0.00892 -1.14113 D48 -0.93961 -0.00574 0.00000 -0.01452 -0.01448 -0.95410 D49 1.09233 -0.00574 0.00000 -0.01452 -0.01445 1.07787 D50 1.07074 0.00093 0.00000 0.00263 0.00260 1.07334 D51 3.10268 0.00093 0.00000 0.00263 0.00263 3.10531 D52 -3.14126 0.00095 0.00000 0.00362 0.00374 -3.13752 D53 0.00933 -0.00053 0.00000 -0.00218 -0.00229 0.00704 Item Value Threshold Converged? Maximum Force 0.144797 0.002500 NO RMS Force 0.022434 0.001667 NO Maximum Displacement 0.149592 0.010000 NO RMS Displacement 0.028826 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398941 0.000000 3 C 1.399499 2.419799 0.000000 4 C 2.424578 1.400407 2.792930 0.000000 5 C 2.424173 2.792557 1.399519 2.413231 0.000000 6 C 4.325350 3.818717 3.819845 2.527846 2.530445 7 C 2.824220 2.442240 2.442101 1.405699 1.406000 8 C 5.128266 4.622538 4.619650 3.394367 3.393421 9 C 6.577089 6.010901 6.026234 4.703150 4.725144 10 N 5.074108 4.934066 4.323342 3.989016 3.209510 11 O 7.433195 6.874969 6.906044 5.636653 5.677605 12 O 7.115612 6.522223 6.533568 5.155394 5.171070 13 H 1.063377 2.140871 2.140866 3.388681 3.387883 14 H 2.138846 1.063219 3.383631 2.140021 3.855768 15 H 2.140066 3.383969 1.063164 3.856075 2.138515 16 H 3.380170 2.128844 3.856725 1.063937 3.383401 17 H 3.378855 3.855580 2.126859 3.382768 1.063172 18 H 4.813281 4.046690 4.543460 2.669053 3.373338 19 H 4.824807 4.547012 4.065149 3.372588 2.689859 20 H 5.039131 4.338122 4.808288 3.164095 3.784836 21 H 5.852785 5.678788 5.172206 4.770513 4.160915 22 H 5.472934 5.487993 4.509366 4.548841 3.310302 23 H 8.328428 7.745673 7.780865 6.470682 6.515594 6 7 8 9 10 6 C 0.000000 7 C 1.501394 0.000000 8 C 1.547505 2.552816 0.000000 9 C 2.546703 3.882721 1.488471 0.000000 10 N 2.487452 2.972015 1.480419 2.440062 0.000000 11 O 3.718639 4.907745 2.358725 1.292484 2.856251 12 O 2.810744 4.302554 2.392425 1.234279 3.421471 13 H 5.388675 3.887593 6.154021 7.615354 6.019408 14 H 4.666339 3.401728 5.403458 6.741941 5.812197 15 H 4.667275 3.401089 5.397223 6.764275 4.877636 16 H 2.733285 2.146984 3.463644 4.580231 4.366830 17 H 2.737482 2.146841 3.462235 4.620515 3.022076 18 H 1.095291 2.136221 2.161939 2.757058 3.421610 19 H 1.096120 2.144087 2.169561 2.783611 2.783560 20 H 2.154555 2.774151 1.098298 2.096773 2.075686 21 H 3.371710 3.900213 2.053824 2.602743 1.019955 22 H 2.715312 3.323338 2.048300 2.649521 1.021101 23 H 4.450346 5.734754 3.214092 1.906949 3.725808 11 12 13 14 15 11 O 0.000000 12 O 2.204322 0.000000 13 H 8.432307 8.176585 0.000000 14 H 7.553450 7.253514 2.465003 0.000000 15 H 7.600934 7.270387 2.465919 4.264705 0.000000 16 H 5.475633 4.973911 4.257698 2.445483 4.919877 17 H 5.550513 5.002979 4.255792 4.918798 2.442332 18 H 3.962458 2.723926 5.857522 4.727317 5.464966 19 H 4.008589 2.733214 5.869347 5.465273 4.749006 20 H 2.611143 3.080977 6.014821 4.960785 5.671347 21 H 2.518816 3.732441 6.748154 6.482656 5.683462 22 H 3.156587 3.373432 6.418156 6.442212 4.923029 23 H 0.940900 2.364021 9.338780 8.410379 8.465231 16 17 18 19 20 16 H 0.000000 17 H 4.273986 0.000000 18 H 2.485653 3.703378 0.000000 19 H 3.694848 2.514179 1.739473 0.000000 20 H 3.033059 4.103724 2.485908 3.059254 0.000000 21 H 5.045577 3.977198 4.188947 3.706558 2.360050 22 H 5.007611 2.799752 3.696573 2.589498 2.924414 23 H 6.250188 6.332768 4.577988 4.624630 3.492467 21 22 23 21 H 0.000000 22 H 1.642347 0.000000 23 H 3.359928 3.885498 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.740428 0.104141 -0.330591 2 6 0 3.089070 -1.092177 -0.649324 3 6 0 3.049349 1.107767 0.357699 4 6 0 1.750165 -1.279798 -0.284261 5 6 0 1.712902 0.912285 0.724237 6 6 0 -0.403766 -0.473791 0.764994 7 6 0 1.041036 -0.280861 0.405123 8 6 0 -1.387070 0.015506 -0.325178 9 6 0 -2.820503 -0.210140 0.006331 10 7 0 -1.144464 1.442004 -0.638045 11 8 0 -3.670568 0.135727 -0.903768 12 8 0 -3.187873 -0.699219 1.078378 13 1 0 4.755842 0.250831 -0.610211 14 1 0 3.609994 -1.858446 -1.170767 15 1 0 3.537736 2.020389 0.600425 16 1 0 1.271132 -2.194561 -0.540577 17 1 0 1.205823 1.687664 1.245766 18 1 0 -0.597792 -1.534117 0.959225 19 1 0 -0.631745 0.035314 1.708559 20 1 0 -1.172400 -0.542264 -1.246628 21 1 0 -1.782369 1.733783 -1.378484 22 1 0 -1.367984 1.998240 0.188568 23 1 0 -4.579118 -0.000522 -0.700626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275619 0.4394080 0.4206833 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.5323871412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.773053765 A.U. after 13 cycles Convg = 0.5120D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.049542302 RMS 0.007939541 Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00722 0.00930 0.01364 0.01497 Eigenvalues --- 0.01894 0.01930 0.01940 0.01973 0.01997 Eigenvalues --- 0.02004 0.02004 0.02006 0.02011 0.03950 Eigenvalues --- 0.03979 0.04232 0.04511 0.05208 0.05402 Eigenvalues --- 0.06890 0.09632 0.13019 0.15646 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.17961 0.18925 0.21906 0.21999 Eigenvalues --- 0.22000 0.23467 0.24559 0.24994 0.26641 Eigenvalues --- 0.27079 0.33702 0.34290 0.34297 0.34387 Eigenvalues --- 0.35371 0.37233 0.40145 0.40187 0.43403 Eigenvalues --- 0.43880 0.43908 0.43929 0.43937 0.43980 Eigenvalues --- 0.43992 0.44001 0.44415 0.44617 0.45808 Eigenvalues --- 0.72969 0.85493 0.990971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.51361 -0.51361 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.09718111 RMS(Int)= 0.00290339 Iteration 2 RMS(Cart)= 0.00487240 RMS(Int)= 0.00003679 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00003628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003628 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64361 -0.00328 -0.00309 -0.00045 -0.00355 2.64007 R2 2.64467 -0.00276 -0.00267 -0.00027 -0.00294 2.64173 R3 2.00949 0.01722 0.01759 0.00105 0.01865 2.02814 R4 2.64638 -0.00356 -0.00312 -0.00091 -0.00403 2.64235 R5 2.00919 0.01732 0.01755 0.00127 0.01882 2.02801 R6 2.64471 -0.00380 -0.00323 -0.00113 -0.00436 2.64035 R7 2.00909 0.01730 0.01754 0.00126 0.01880 2.02789 R8 2.65639 -0.00439 -0.00432 -0.00066 -0.00498 2.65141 R9 2.01055 0.01767 0.01777 0.00151 0.01927 2.02982 R10 2.65695 -0.00452 -0.00429 -0.00091 -0.00519 2.65176 R11 2.00910 0.01715 0.01736 0.00131 0.01867 2.02777 R12 2.83722 0.00700 0.00596 0.00438 0.01034 2.84756 R13 2.92436 -0.00522 -0.00475 -0.00449 -0.00924 2.91512 R14 2.06980 0.00011 0.00031 -0.00028 0.00003 2.06983 R15 2.07137 0.00071 0.00070 0.00028 0.00098 2.07234 R16 2.81280 0.01971 0.01452 0.01298 0.02750 2.84030 R17 2.79759 -0.00016 0.00307 -0.00514 -0.00207 2.79552 R18 2.07548 0.00119 0.00194 -0.00077 0.00117 2.07665 R19 2.44244 0.04954 0.02821 0.00390 0.03211 2.47455 R20 2.33245 -0.01669 0.00490 -0.01750 -0.01261 2.31984 R21 1.92744 -0.00126 -0.00095 -0.00055 -0.00151 1.92593 R22 1.92960 -0.00058 -0.00050 -0.00017 -0.00067 1.92894 R23 1.77804 0.03199 0.02577 -0.00275 0.02302 1.80107 A1 2.08909 -0.00101 -0.00103 -0.00075 -0.00179 2.08730 A2 2.09747 0.00040 0.00039 0.00024 0.00064 2.09811 A3 2.09662 0.00060 0.00064 0.00051 0.00114 2.09777 A4 2.09478 0.00005 0.00018 -0.00009 0.00009 2.09487 A5 2.09432 0.00041 0.00028 0.00097 0.00124 2.09556 A6 2.09408 -0.00046 -0.00046 -0.00087 -0.00134 2.09274 A7 2.09461 0.00057 0.00051 0.00083 0.00134 2.09595 A8 2.09559 -0.00000 0.00001 0.00013 0.00014 2.09573 A9 2.09298 -0.00057 -0.00052 -0.00096 -0.00148 2.09150 A10 2.11174 0.00042 0.00030 0.00054 0.00085 2.11259 A11 2.07472 0.00149 0.00135 0.00327 0.00460 2.07932 A12 2.09672 -0.00191 -0.00165 -0.00379 -0.00545 2.09127 A13 2.11228 -0.00008 -0.00008 -0.00026 -0.00034 2.11195 A14 2.07380 0.00187 0.00167 0.00387 0.00553 2.07933 A15 2.09708 -0.00178 -0.00159 -0.00356 -0.00517 2.09191 A16 1.98447 0.00009 -0.00033 0.00026 -0.00007 1.98440 A17 1.91492 0.00076 0.00124 -0.00089 0.00032 1.91524 A18 1.92495 0.00157 0.00207 0.00608 0.00814 1.93309 A19 1.89490 -0.00173 -0.00183 -0.00732 -0.00916 1.88574 A20 1.90436 -0.00137 -0.00166 -0.00155 -0.00322 1.90114 A21 1.83396 0.00068 0.00054 0.00347 0.00396 1.83792 A22 2.06383 0.00005 0.00011 -0.00024 -0.00014 2.06368 A23 2.10794 -0.00196 -0.00147 -0.00231 -0.00382 2.10412 A24 2.11121 0.00192 0.00137 0.00283 0.00416 2.11536 A25 1.99006 -0.00899 -0.00799 -0.01819 -0.02618 1.96388 A26 1.92775 0.00267 0.00187 0.00496 0.00690 1.93464 A27 1.88207 0.00202 0.00124 0.00493 0.00609 1.88815 A28 1.92939 0.00501 0.00490 0.00659 0.01151 1.94090 A29 1.87350 0.00166 0.00204 -0.00093 0.00104 1.87454 A30 1.85460 -0.00206 -0.00177 0.00394 0.00208 1.85668 A31 2.02193 -0.01728 -0.01852 -0.01187 -0.03052 1.99141 A32 2.14141 0.00924 -0.00204 0.02871 0.02654 2.16795 A33 2.11984 0.00804 0.02057 -0.01676 0.00369 2.12353 A34 1.90348 0.00159 0.00268 -0.00054 0.00213 1.90561 A35 1.89436 0.00183 0.00166 0.00294 0.00460 1.89895 A36 1.87019 -0.00177 -0.00197 -0.00417 -0.00616 1.86403 A37 2.03120 -0.02516 -0.01844 -0.06103 -0.07947 1.95173 D1 0.00401 -0.00008 -0.00006 -0.00143 -0.00149 0.00252 D2 -3.13991 0.00022 0.00022 0.00505 0.00527 -3.13463 D3 -3.13710 -0.00024 -0.00022 -0.00534 -0.00556 3.14052 D4 0.00217 0.00005 0.00006 0.00114 0.00120 0.00337 D5 0.00020 -0.00011 -0.00011 -0.00263 -0.00273 -0.00253 D6 -3.13846 -0.00018 -0.00016 -0.00432 -0.00450 3.14023 D7 3.14131 0.00005 0.00005 0.00128 0.00134 -3.14054 D8 0.00265 -0.00001 -0.00001 -0.00042 -0.00043 0.00222 D9 -0.00198 0.00014 0.00010 0.00392 0.00402 0.00205 D10 3.13578 0.00045 0.00043 0.00985 0.01028 -3.13713 D11 -3.14125 -0.00016 -0.00018 -0.00256 -0.00273 3.13921 D12 -0.00349 0.00015 0.00015 0.00336 0.00352 0.00003 D13 -0.00655 0.00024 0.00024 0.00431 0.00454 -0.00202 D14 -3.14057 -0.00008 -0.00009 -0.00217 -0.00229 3.14033 D15 3.13211 0.00030 0.00029 0.00600 0.00630 3.13841 D16 -0.00191 -0.00001 -0.00003 -0.00048 -0.00053 -0.00243 D17 -0.00419 -0.00002 0.00002 -0.00227 -0.00225 -0.00644 D18 3.11567 0.00053 0.00055 0.01217 0.01267 3.12834 D19 3.14129 -0.00034 -0.00032 -0.00828 -0.00857 3.13271 D20 -0.02204 0.00021 0.00021 0.00615 0.00635 -0.01569 D21 0.00846 -0.00017 -0.00019 -0.00185 -0.00203 0.00643 D22 -3.11136 -0.00067 -0.00068 -0.01624 -0.01695 -3.12831 D23 -3.14082 0.00016 0.00015 0.00475 0.00489 -3.13592 D24 0.02255 -0.00033 -0.00034 -0.00965 -0.01003 0.01252 D25 -1.56325 0.00019 0.00009 0.00222 0.00232 -1.56093 D26 1.55602 0.00073 0.00062 0.01701 0.01763 1.57365 D27 0.56236 -0.00142 -0.00159 -0.00772 -0.00932 0.55304 D28 -2.60156 -0.00089 -0.00106 0.00707 0.00599 -2.59557 D29 2.57448 0.00073 0.00092 -0.00057 0.00036 2.57484 D30 -0.58944 0.00127 0.00145 0.01422 0.01568 -0.57377 D31 3.11084 -0.00247 -0.00222 -0.14001 -0.14222 2.96862 D32 -0.98736 -0.00053 -0.00027 -0.14119 -0.14147 -1.12882 D33 1.03228 -0.00041 -0.00069 -0.13103 -0.13170 0.90058 D34 0.97415 -0.00224 -0.00225 -0.13367 -0.13592 0.83824 D35 -3.12405 -0.00029 -0.00029 -0.13486 -0.13516 3.02398 D36 -1.10441 -0.00018 -0.00071 -0.12469 -0.12539 -1.22981 D37 -1.01564 -0.00141 -0.00102 -0.13309 -0.13411 -1.14975 D38 1.16935 0.00054 0.00093 -0.13427 -0.13336 1.03599 D39 -3.09420 0.00065 0.00052 -0.12411 -0.12359 3.06539 D40 -3.09426 0.00040 0.00028 -0.00449 -0.00431 -3.09857 D41 0.04433 0.00179 0.00179 0.02267 0.02445 0.06878 D42 1.00482 -0.00029 -0.00011 -0.00242 -0.00252 1.00229 D43 -2.13978 0.00110 0.00140 0.02474 0.02624 -2.11354 D44 -1.01083 -0.00141 -0.00165 -0.01003 -0.01172 -1.02255 D45 2.12775 -0.00001 -0.00013 0.01713 0.01705 2.14480 D46 3.11008 0.00277 0.00203 -0.00102 0.00100 3.11108 D47 -1.14113 0.00253 0.00204 -0.00465 -0.00262 -1.14376 D48 -0.95410 -0.00320 -0.00331 -0.01608 -0.01939 -0.97348 D49 1.07787 -0.00343 -0.00330 -0.01972 -0.02301 1.05486 D50 1.07334 0.00016 0.00059 -0.01162 -0.01102 1.06232 D51 3.10531 -0.00007 0.00060 -0.01526 -0.01465 3.09067 D52 -3.13752 0.00092 0.00085 0.01623 0.01695 -3.12057 D53 0.00704 -0.00046 -0.00052 -0.01066 -0.01105 -0.00401 Item Value Threshold Converged? Maximum Force 0.049542 0.002500 NO RMS Force 0.007940 0.001667 NO Maximum Displacement 0.388298 0.010000 NO RMS Displacement 0.097622 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397063 0.000000 3 C 1.397942 2.415574 0.000000 4 C 2.421165 1.398271 2.787151 0.000000 5 C 2.421762 2.788371 1.397213 2.408508 0.000000 6 C 4.327717 3.818522 3.822731 2.527643 2.535863 7 C 2.820922 2.438675 2.437470 1.403066 1.403252 8 C 5.137199 4.622613 4.632483 3.389388 3.404381 9 C 6.577361 5.963168 6.069749 4.640554 4.777801 10 N 5.229354 5.079635 4.457680 4.103433 3.306629 11 O 7.437137 6.833390 6.950048 5.583065 5.726155 12 O 7.113223 6.456558 6.593598 5.076317 5.250478 13 H 1.073245 2.147711 2.148299 3.394743 3.394846 14 H 2.146118 1.073176 3.389595 2.145496 3.861523 15 H 2.146958 3.389466 1.073112 3.860245 2.143739 16 H 3.388102 2.138101 3.861204 1.074136 3.386285 17 H 3.387634 3.861339 2.136265 3.385486 1.073051 18 H 4.809677 4.041500 4.541207 2.666659 3.376050 19 H 4.832913 4.552470 4.073915 3.377564 2.702264 20 H 4.964756 4.278542 4.728234 3.120582 3.712982 21 H 5.990987 5.804762 5.290705 4.863433 4.239906 22 H 5.701266 5.675162 4.742411 4.685633 3.503943 23 H 8.317637 7.675170 7.822101 6.383616 6.560328 6 7 8 9 10 6 C 0.000000 7 C 1.506866 0.000000 8 C 1.542613 2.553191 0.000000 9 C 2.532777 3.876297 1.503025 0.000000 10 N 2.488428 3.055692 1.479325 2.460892 0.000000 11 O 3.711111 4.903269 2.362439 1.309478 2.859223 12 O 2.815394 4.306427 2.416837 1.227607 3.438452 13 H 5.400956 3.894167 6.175021 7.627858 6.194824 14 H 4.672123 3.406758 5.408408 6.675300 5.971912 15 H 4.678263 3.405249 5.422047 6.842378 5.013307 16 H 2.727987 2.149716 3.449342 4.463524 4.465420 17 H 2.741643 2.149380 3.474553 4.713543 3.071305 18 H 1.095308 2.141259 2.150845 2.667981 3.414032 19 H 1.096637 2.155137 2.163267 2.819099 2.721215 20 H 2.155291 2.722156 1.098917 2.110622 2.076756 21 H 3.370979 3.962750 2.053755 2.632952 1.019158 22 H 2.723022 3.451300 2.050289 2.663267 1.020748 23 H 4.414864 5.709656 3.206200 1.884440 3.729013 11 12 13 14 15 11 O 0.000000 12 O 2.215784 0.000000 13 H 8.449123 8.183677 0.000000 14 H 7.493565 7.155573 2.474810 0.000000 15 H 7.679607 7.373451 2.475495 4.279434 0.000000 16 H 5.374109 4.820530 4.274407 2.456315 4.934311 17 H 5.634560 5.141861 4.273315 4.934500 2.453550 18 H 3.902901 2.617953 5.862613 4.725300 5.471077 19 H 4.037529 2.824823 5.886816 5.476953 4.763378 20 H 2.611832 3.105888 5.948790 4.916311 5.596913 21 H 2.526676 3.753172 6.910214 6.624843 5.809685 22 H 3.152899 3.384062 6.672047 6.634100 5.174930 23 H 0.953083 2.313878 9.342466 8.313258 8.550977 16 17 18 19 20 16 H 0.000000 17 H 4.281330 0.000000 18 H 2.473314 3.707000 0.000000 19 H 3.694274 2.520763 1.742532 0.000000 20 H 3.018328 4.036763 2.529273 3.057628 0.000000 21 H 5.125513 4.020526 4.179014 3.658444 2.358355 22 H 5.102711 2.971065 3.663253 2.529661 2.926941 23 H 6.100007 6.424091 4.467897 4.632440 3.495811 21 22 23 21 H 0.000000 22 H 1.637685 0.000000 23 H 3.384565 3.871124 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.755367 0.023225 -0.355286 2 6 0 3.056602 -1.156439 -0.623436 3 6 0 3.106727 1.077292 0.294676 4 6 0 1.715892 -1.276944 -0.245102 5 6 0 1.766875 0.950353 0.670026 6 6 0 -0.400138 -0.361175 0.790640 7 6 0 1.049710 -0.225860 0.402986 8 6 0 -1.381051 0.098922 -0.307438 9 6 0 -2.805864 -0.263951 0.004515 10 7 0 -1.242030 1.549270 -0.563499 11 8 0 -3.659257 0.067215 -0.931851 12 8 0 -3.169465 -0.798062 1.048325 13 1 0 4.784788 0.118566 -0.643484 14 1 0 3.548923 -1.972795 -1.116275 15 1 0 3.636408 1.986420 0.505610 16 1 0 1.193568 -2.191850 -0.454609 17 1 0 1.284361 1.768562 1.169179 18 1 0 -0.623339 -1.406773 1.028558 19 1 0 -0.609947 0.196347 1.711381 20 1 0 -1.110122 -0.408458 -1.243805 21 1 0 -1.879328 1.819904 -1.311357 22 1 0 -1.532681 2.060039 0.271105 23 1 0 -4.553374 -0.160627 -0.693084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4736042 0.4391416 0.4165675 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.7344746116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.780449758 A.U. after 13 cycles Convg = 0.4216D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036360566 RMS 0.005156414 Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00246 0.00720 0.00933 0.01362 0.01505 Eigenvalues --- 0.01894 0.01930 0.01942 0.01973 0.01997 Eigenvalues --- 0.02004 0.02006 0.02011 0.02035 0.03977 Eigenvalues --- 0.03992 0.04304 0.04493 0.05252 0.05424 Eigenvalues --- 0.06806 0.09619 0.13010 0.15163 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16025 0.17793 0.19356 0.21930 0.21999 Eigenvalues --- 0.22007 0.23459 0.24127 0.25001 0.26646 Eigenvalues --- 0.27081 0.33634 0.34284 0.34294 0.34387 Eigenvalues --- 0.34698 0.36426 0.40151 0.40176 0.43391 Eigenvalues --- 0.43879 0.43899 0.43928 0.43937 0.43956 Eigenvalues --- 0.43980 0.43996 0.44425 0.44608 0.45503 Eigenvalues --- 0.66817 0.83837 0.996501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.90652 -0.72793 -0.17858 Cosine: 0.992 > 0.840 Length: 0.919 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.06453335 RMS(Int)= 0.00180431 Iteration 2 RMS(Cart)= 0.00289557 RMS(Int)= 0.00007969 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00007965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64007 -0.00139 -0.00564 0.00220 -0.00344 2.63662 R2 2.64173 -0.00135 -0.00475 0.00114 -0.00362 2.63811 R3 2.02814 0.00970 0.03066 -0.00281 0.02786 2.05600 R4 2.64235 -0.00197 -0.00610 0.00022 -0.00588 2.63647 R5 2.02801 0.00980 0.03078 -0.00251 0.02828 2.05629 R6 2.64035 -0.00175 -0.00648 0.00163 -0.00484 2.63551 R7 2.02789 0.00980 0.03076 -0.00245 0.02831 2.05619 R8 2.65141 -0.00182 -0.00789 0.00337 -0.00451 2.64690 R9 2.02982 0.01005 0.03137 -0.00216 0.02920 2.05903 R10 2.65176 -0.00224 -0.00806 0.00171 -0.00634 2.64542 R11 2.02777 0.00960 0.03050 -0.00287 0.02763 2.05540 R12 2.84756 0.00352 0.01403 -0.00111 0.01292 2.86048 R13 2.91512 -0.00293 -0.01210 -0.00137 -0.01346 2.90165 R14 2.06983 -0.00012 0.00027 -0.00122 -0.00095 2.06888 R15 2.07234 0.00048 0.00143 0.00046 0.00189 2.07423 R16 2.84030 0.01304 0.03629 0.01421 0.05050 2.89080 R17 2.79552 -0.00199 0.00053 -0.01378 -0.01326 2.78226 R18 2.07665 0.00024 0.00258 -0.00322 -0.00064 2.07601 R19 2.47455 0.03636 0.05117 0.01532 0.06650 2.54105 R20 2.31984 -0.01255 -0.00760 -0.01725 -0.02485 2.29500 R21 1.92593 -0.00056 -0.00211 0.00050 -0.00161 1.92432 R22 1.92894 -0.00026 -0.00099 0.00029 -0.00070 1.92823 R23 1.80107 0.02047 0.04102 0.00038 0.04140 1.84246 A1 2.08730 -0.00044 -0.00243 0.00079 -0.00165 2.08566 A2 2.09811 0.00017 0.00089 -0.00034 0.00055 2.09866 A3 2.09777 0.00027 0.00153 -0.00043 0.00110 2.09887 A4 2.09487 0.00001 0.00022 -0.00032 -0.00011 2.09477 A5 2.09556 0.00028 0.00135 0.00100 0.00234 2.09790 A6 2.09274 -0.00029 -0.00158 -0.00066 -0.00225 2.09049 A7 2.09595 0.00037 0.00161 0.00072 0.00234 2.09829 A8 2.09573 -0.00003 0.00014 -0.00020 -0.00006 2.09567 A9 2.09150 -0.00034 -0.00175 -0.00052 -0.00227 2.08923 A10 2.11259 0.00007 0.00101 -0.00102 -0.00000 2.11259 A11 2.07932 0.00096 0.00522 0.00252 0.00773 2.08704 A12 2.09127 -0.00104 -0.00623 -0.00150 -0.00775 2.08352 A13 2.11195 -0.00030 -0.00037 -0.00209 -0.00246 2.10949 A14 2.07933 0.00141 0.00632 0.00530 0.01159 2.09091 A15 2.09191 -0.00110 -0.00593 -0.00322 -0.00918 2.08273 A16 1.98440 -0.00121 -0.00032 -0.01236 -0.01278 1.97162 A17 1.91524 0.00094 0.00126 0.01276 0.01400 1.92924 A18 1.93309 0.00083 0.00900 -0.01249 -0.00375 1.92935 A19 1.88574 -0.00022 -0.00973 0.01447 0.00480 1.89054 A20 1.90114 -0.00055 -0.00422 -0.00763 -0.01200 1.88914 A21 1.83792 0.00029 0.00401 0.00737 0.01133 1.84925 A22 2.06368 0.00029 -0.00004 0.00197 0.00190 2.06558 A23 2.10412 -0.00118 -0.00461 -0.00173 -0.00641 2.09771 A24 2.11536 0.00089 0.00484 -0.00040 0.00438 2.11974 A25 1.96388 -0.00403 -0.02998 0.00218 -0.02774 1.93614 A26 1.93464 0.00010 0.00771 -0.01411 -0.00626 1.92838 A27 1.88815 0.00132 0.00649 0.00697 0.01340 1.90155 A28 1.94090 0.00307 0.01426 0.00271 0.01679 1.95769 A29 1.87454 0.00054 0.00254 0.00011 0.00255 1.87709 A30 1.85668 -0.00085 0.00050 0.00288 0.00321 1.85989 A31 1.99141 -0.01015 -0.04215 -0.00475 -0.04714 1.94427 A32 2.16795 0.00523 0.02247 0.01788 0.04010 2.20805 A33 2.12353 0.00491 0.01943 -0.01185 0.00734 2.13086 A34 1.90561 0.00127 0.00403 0.00453 0.00854 1.91415 A35 1.89895 0.00094 0.00547 0.00150 0.00694 1.90589 A36 1.86403 -0.00099 -0.00713 0.00134 -0.00584 1.85819 A37 1.95173 -0.01408 -0.08646 -0.02811 -0.11456 1.83717 D1 0.00252 -0.00006 -0.00140 -0.00330 -0.00469 -0.00217 D2 -3.13463 0.00004 0.00495 -0.00678 -0.00180 -3.13643 D3 3.14052 -0.00009 -0.00522 0.00210 -0.00312 3.13741 D4 0.00337 0.00001 0.00113 -0.00138 -0.00023 0.00315 D5 -0.00253 0.00000 -0.00256 0.00573 0.00317 0.00064 D6 3.14023 -0.00002 -0.00421 0.00699 0.00279 -3.14017 D7 -3.14054 0.00003 0.00125 0.00034 0.00160 -3.13894 D8 0.00222 0.00001 -0.00039 0.00160 0.00122 0.00344 D9 0.00205 0.00002 0.00373 -0.00448 -0.00075 0.00129 D10 -3.13713 0.00017 0.00965 -0.00405 0.00566 -3.13147 D11 3.13921 -0.00008 -0.00262 -0.00100 -0.00362 3.13559 D12 0.00003 0.00007 0.00331 -0.00057 0.00279 0.00282 D13 -0.00202 0.00009 0.00430 -0.00046 0.00383 0.00181 D14 3.14033 0.00012 -0.00214 0.01624 0.01413 -3.12873 D15 3.13841 0.00011 0.00594 -0.00172 0.00421 -3.14057 D16 -0.00243 0.00014 -0.00050 0.01498 0.01452 0.01208 D17 -0.00644 0.00007 -0.00203 0.00957 0.00755 0.00111 D18 3.12834 0.00010 0.01191 -0.01605 -0.00414 3.12420 D19 3.13271 -0.00008 -0.00802 0.00914 0.00118 3.13389 D20 -0.01569 -0.00004 0.00592 -0.01648 -0.01052 -0.02621 D21 0.00643 -0.00013 -0.00199 -0.00710 -0.00908 -0.00265 D22 -3.12831 -0.00015 -0.01590 0.01870 0.00281 -3.12550 D23 -3.13592 -0.00015 0.00456 -0.02391 -0.01933 3.12793 D24 0.01252 -0.00018 -0.00935 0.00188 -0.00743 0.00509 D25 -1.56093 -0.00033 0.00217 -0.03861 -0.03640 -1.59734 D26 1.57365 -0.00030 0.01646 -0.06499 -0.04848 1.52517 D27 0.55304 -0.00076 -0.00969 -0.01911 -0.02885 0.52419 D28 -2.59557 -0.00072 0.00460 -0.04549 -0.04093 -2.63650 D29 2.57484 0.00064 0.00105 -0.00982 -0.00877 2.56607 D30 -0.57377 0.00068 0.01534 -0.03620 -0.02085 -0.59462 D31 2.96862 -0.00077 -0.13066 0.06602 -0.06479 2.90383 D32 -1.12882 0.00031 -0.12845 0.06031 -0.06813 -1.19695 D33 0.90058 0.00012 -0.11992 0.06005 -0.05988 0.84070 D34 0.83824 -0.00102 -0.12497 0.04745 -0.07763 0.76061 D35 3.02398 0.00007 -0.12276 0.04174 -0.08096 2.94301 D36 -1.22981 -0.00013 -0.11423 0.04148 -0.07271 -1.30252 D37 -1.14975 -0.00096 -0.12238 0.03517 -0.08726 -1.23701 D38 1.03599 0.00012 -0.12017 0.02945 -0.09059 0.94539 D39 3.06539 -0.00007 -0.11163 0.02920 -0.08234 2.98305 D40 -3.09857 0.00011 -0.00369 0.02997 0.02620 -3.07237 D41 0.06878 0.00018 0.02357 -0.02575 -0.00240 0.06638 D42 1.00229 0.00066 -0.00238 0.04489 0.04272 1.04502 D43 -2.11354 0.00073 0.02488 -0.01083 0.01412 -2.09942 D44 -1.02255 -0.00029 -0.01191 0.03991 0.02808 -0.99447 D45 2.14480 -0.00022 0.01535 -0.01581 -0.00051 2.14428 D46 3.11108 0.00111 0.00250 -0.02989 -0.02739 3.08370 D47 -1.14376 0.00115 -0.00079 -0.02496 -0.02571 -1.16947 D48 -0.97348 -0.00178 -0.02016 -0.03565 -0.05590 -1.02938 D49 1.05486 -0.00174 -0.02344 -0.03073 -0.05422 1.00064 D50 1.06232 -0.00002 -0.00953 -0.03243 -0.04192 1.02040 D51 3.09067 0.00002 -0.01281 -0.02750 -0.04025 3.05042 D52 -3.12057 0.00019 0.01603 -0.02448 -0.00823 -3.12880 D53 -0.00401 0.00014 -0.01042 0.03014 0.01949 0.01548 Item Value Threshold Converged? Maximum Force 0.036361 0.002500 NO RMS Force 0.005156 0.001667 NO Maximum Displacement 0.213874 0.010000 NO RMS Displacement 0.065349 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395240 0.000000 3 C 1.396026 2.411186 0.000000 4 C 2.416815 1.395159 2.780698 0.000000 5 C 2.419508 2.785097 1.394650 2.404944 0.000000 6 C 4.329061 3.817100 3.825197 2.526971 2.542117 7 C 2.815533 2.433887 2.430623 1.400681 1.399894 8 C 5.115994 4.614178 4.598156 3.389964 3.369721 9 C 6.564018 5.937895 6.067611 4.616390 4.782908 10 N 5.261811 5.130444 4.456344 4.150628 3.284785 11 O 7.407763 6.799156 6.929716 5.558485 5.717718 12 O 7.119153 6.431162 6.631625 5.049384 5.303232 13 H 1.087987 2.158611 2.159450 3.404362 3.406328 14 H 2.158282 1.088140 3.400469 2.153687 3.873197 15 H 2.157586 3.399448 1.088090 3.868766 2.152417 16 H 3.401357 2.152773 3.870254 1.089591 3.393870 17 H 3.403142 3.872711 2.153100 3.391879 1.087671 18 H 4.821364 4.047138 4.556560 2.671864 3.395249 19 H 4.835735 4.550316 4.080784 3.374456 2.713375 20 H 4.904628 4.253910 4.642379 3.121851 3.633252 21 H 5.986704 5.829885 5.247976 4.893548 4.185907 22 H 5.794210 5.760673 4.823677 4.753322 3.565449 23 H 8.271934 7.610924 7.795416 6.321559 6.542643 6 7 8 9 10 6 C 0.000000 7 C 1.513702 0.000000 8 C 1.535489 2.542195 0.000000 9 C 2.525125 3.872660 1.529748 0.000000 10 N 2.471435 3.068838 1.472310 2.491475 0.000000 11 O 3.715653 4.897749 2.376815 1.344665 2.889318 12 O 2.839218 4.327392 2.454751 1.214460 3.469642 13 H 5.417042 3.903515 6.168187 7.628746 6.245302 14 H 4.680081 3.415142 5.416909 6.651185 6.048426 15 H 4.693332 3.411975 5.392446 6.857388 5.004015 16 H 2.720312 2.155560 3.462110 4.418622 4.526381 17 H 2.744076 2.152789 3.417265 4.717661 2.983973 18 H 1.094803 2.157001 2.147816 2.618463 3.395366 19 H 1.097636 2.159211 2.148851 2.834719 2.653017 20 H 2.158760 2.693524 1.098579 2.135525 2.072873 21 H 3.358071 3.956963 2.052826 2.692483 1.018306 22 H 2.723061 3.506392 2.048650 2.674020 1.020378 23 H 4.379535 5.676491 3.202456 1.857133 3.761096 11 12 13 14 15 11 O 0.000000 12 O 2.240117 0.000000 13 H 8.430665 8.202568 0.000000 14 H 7.460763 7.116817 2.490618 0.000000 15 H 7.671706 7.439361 2.489479 4.303167 0.000000 16 H 5.338664 4.746745 4.300720 2.473394 4.958327 17 H 5.620921 5.215524 4.302082 4.960824 2.474399 18 H 3.881691 2.577867 5.888643 4.734953 5.501240 19 H 4.068145 2.906310 5.904270 5.484458 4.782203 20 H 2.601028 3.135971 5.899978 4.917988 5.508458 21 H 2.579754 3.806229 6.921261 6.679717 5.752731 22 H 3.172127 3.405869 6.785860 6.735780 5.260232 23 H 0.974989 2.248275 9.310198 8.243802 8.545876 16 17 18 19 20 16 H 0.000000 17 H 4.293903 0.000000 18 H 2.456973 3.726410 0.000000 19 H 3.683547 2.529617 1.750435 0.000000 20 H 3.065523 3.933886 2.566845 3.050313 0.000000 21 H 5.181655 3.905127 4.170284 3.607840 2.345580 22 H 5.159679 2.985012 3.635796 2.477913 2.925269 23 H 6.010827 6.411000 4.384360 4.627569 3.486271 21 22 23 21 H 0.000000 22 H 1.633149 0.000000 23 H 3.466502 3.880488 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.748994 -0.009072 -0.373362 2 6 0 3.038941 -1.187986 -0.602890 3 6 0 3.111816 1.067692 0.245889 4 6 0 1.703180 -1.285650 -0.212158 5 6 0 1.775813 0.964862 0.632633 6 6 0 -0.403603 -0.332149 0.806606 7 6 0 1.052621 -0.213087 0.410969 8 6 0 -1.363583 0.156971 -0.287436 9 6 0 -2.798195 -0.285241 0.006612 10 7 0 -1.254996 1.615820 -0.453768 11 8 0 -3.632853 0.063920 -0.988153 12 8 0 -3.183328 -0.879341 0.993339 13 1 0 4.791920 0.069688 -0.673059 14 1 0 3.525694 -2.036008 -1.080361 15 1 0 3.656297 1.991941 0.428219 16 1 0 1.158272 -2.212982 -0.386337 17 1 0 1.282682 1.812175 1.103707 18 1 0 -0.653345 -1.371280 1.044151 19 1 0 -0.602707 0.242465 1.720379 20 1 0 -1.069064 -0.290393 -1.246603 21 1 0 -1.855297 1.919309 -1.218282 22 1 0 -1.603101 2.076319 0.387620 23 1 0 -4.512845 -0.246647 -0.705727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238590 0.4418802 0.4155402 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.5702829011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785014084 A.U. after 13 cycles Convg = 0.4658D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012042119 RMS 0.001305309 Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.54D-01 RLast= 3.30D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00239 0.00717 0.00930 0.01362 0.01509 Eigenvalues --- 0.01895 0.01930 0.01942 0.01973 0.01997 Eigenvalues --- 0.02004 0.02006 0.02011 0.02066 0.03978 Eigenvalues --- 0.04145 0.04414 0.04468 0.05252 0.05482 Eigenvalues --- 0.06691 0.09474 0.12905 0.15900 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16809 0.17647 0.19253 0.21990 0.22002 Eigenvalues --- 0.22069 0.23457 0.23660 0.25000 0.26698 Eigenvalues --- 0.27339 0.33401 0.34254 0.34294 0.34355 Eigenvalues --- 0.34592 0.36231 0.40150 0.40163 0.43400 Eigenvalues --- 0.43867 0.43902 0.43926 0.43937 0.43945 Eigenvalues --- 0.43980 0.43996 0.44422 0.44615 0.45725 Eigenvalues --- 0.63821 0.83362 0.996531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.66674 0.72549 -0.32446 -0.06777 Cosine: 0.850 > 0.710 Length: 0.742 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02778834 RMS(Int)= 0.00031927 Iteration 2 RMS(Cart)= 0.00045893 RMS(Int)= 0.00006422 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006422 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63662 0.00028 -0.00116 0.00144 0.00028 2.63690 R2 2.63811 0.00022 -0.00074 0.00090 0.00016 2.63827 R3 2.05600 -0.00076 0.00325 -0.00325 -0.00000 2.05600 R4 2.63647 0.00043 -0.00055 0.00095 0.00040 2.63687 R5 2.05629 -0.00071 0.00317 -0.00306 0.00010 2.05639 R6 2.63551 0.00035 -0.00105 0.00139 0.00033 2.63584 R7 2.05619 -0.00070 0.00315 -0.00302 0.00012 2.05632 R8 2.64690 0.00068 -0.00173 0.00268 0.00095 2.64785 R9 2.05903 -0.00073 0.00310 -0.00298 0.00012 2.05914 R10 2.64542 0.00074 -0.00120 0.00212 0.00093 2.64634 R11 2.05540 -0.00100 0.00327 -0.00365 -0.00038 2.05502 R12 2.86048 0.00012 0.00152 -0.00079 0.00073 2.86122 R13 2.90165 0.00273 -0.00055 0.00677 0.00622 2.90787 R14 2.06888 -0.00023 0.00042 -0.00093 -0.00051 2.06837 R15 2.07423 0.00014 -0.00004 0.00039 0.00035 2.07458 R16 2.89080 0.00106 -0.00173 0.00599 0.00426 2.89506 R17 2.78226 -0.00072 0.00452 -0.00672 -0.00220 2.78007 R18 2.07601 -0.00057 0.00125 -0.00244 -0.00119 2.07482 R19 2.54105 0.01204 -0.00119 0.01339 0.01219 2.55324 R20 2.29500 -0.00215 0.00479 -0.00763 -0.00284 2.29216 R21 1.92432 0.00027 -0.00034 0.00068 0.00034 1.92466 R22 1.92823 0.00001 -0.00018 0.00017 -0.00000 1.92823 R23 1.84246 0.00153 0.00288 0.00051 0.00339 1.84585 A1 2.08566 0.00013 -0.00046 0.00068 0.00022 2.08587 A2 2.09866 -0.00005 0.00018 -0.00024 -0.00006 2.09860 A3 2.09887 -0.00008 0.00027 -0.00043 -0.00017 2.09871 A4 2.09477 -0.00006 0.00013 -0.00037 -0.00024 2.09453 A5 2.09790 -0.00005 -0.00021 0.00012 -0.00010 2.09780 A6 2.09049 0.00010 0.00009 0.00026 0.00034 2.09083 A7 2.09829 0.00009 -0.00010 0.00041 0.00030 2.09859 A8 2.09567 -0.00009 0.00008 -0.00036 -0.00028 2.09539 A9 2.08923 -0.00001 0.00002 -0.00005 -0.00002 2.08921 A10 2.11259 0.00004 0.00042 -0.00025 0.00017 2.11276 A11 2.08704 0.00000 -0.00037 0.00071 0.00033 2.08738 A12 2.08352 -0.00005 -0.00004 -0.00045 -0.00049 2.08302 A13 2.10949 -0.00007 0.00066 -0.00097 -0.00031 2.10918 A14 2.09091 -0.00002 -0.00120 0.00155 0.00037 2.09128 A15 2.08273 0.00009 0.00056 -0.00062 -0.00005 2.08269 A16 1.97162 0.00112 0.00413 -0.00111 0.00308 1.97469 A17 1.92924 -0.00099 -0.00418 -0.00202 -0.00624 1.92300 A18 1.92935 -0.00003 0.00506 -0.00296 0.00215 1.93150 A19 1.89054 0.00001 -0.00573 0.00558 -0.00017 1.89037 A20 1.88914 -0.00029 0.00224 -0.00113 0.00119 1.89032 A21 1.84925 0.00013 -0.00207 0.00200 -0.00014 1.84911 A22 2.06558 -0.00014 -0.00066 0.00051 -0.00014 2.06544 A23 2.09771 -0.00019 0.00020 -0.00103 -0.00082 2.09690 A24 2.11974 0.00034 0.00058 0.00046 0.00105 2.12079 A25 1.93614 0.00025 -0.00340 0.00382 0.00045 1.93659 A26 1.92838 0.00072 0.00534 -0.00062 0.00478 1.93316 A27 1.90155 0.00002 -0.00171 0.00396 0.00217 1.90372 A28 1.95769 -0.00059 0.00037 -0.00122 -0.00085 1.95684 A29 1.87709 -0.00065 0.00016 -0.00948 -0.00937 1.86772 A30 1.85989 0.00021 -0.00078 0.00343 0.00254 1.86243 A31 1.94427 -0.00015 -0.00176 -0.00048 -0.00254 1.94173 A32 2.20805 -0.00002 -0.00356 0.00556 0.00169 2.20974 A33 2.13086 0.00017 0.00511 -0.00500 -0.00019 2.13068 A34 1.91415 0.00040 -0.00121 0.00410 0.00288 1.91703 A35 1.90589 0.00061 -0.00002 0.00370 0.00367 1.90956 A36 1.85819 -0.00024 -0.00106 0.00175 0.00068 1.85887 A37 1.83717 0.00362 0.00154 0.00888 0.01042 1.84759 D1 -0.00217 0.00004 0.00096 0.00041 0.00137 -0.00080 D2 -3.13643 0.00004 0.00273 -0.00127 0.00147 -3.13496 D3 3.13741 -0.00003 -0.00121 0.00011 -0.00110 3.13631 D4 0.00315 -0.00003 0.00056 -0.00156 -0.00100 0.00215 D5 0.00064 -0.00006 -0.00216 0.00023 -0.00194 -0.00130 D6 -3.14017 -0.00010 -0.00274 -0.00043 -0.00319 3.13983 D7 -3.13894 0.00001 0.00001 0.00052 0.00054 -3.13840 D8 0.00344 -0.00002 -0.00057 -0.00013 -0.00071 0.00273 D9 0.00129 0.00005 0.00186 0.00009 0.00194 0.00324 D10 -3.13147 0.00003 0.00227 -0.00127 0.00100 -3.13047 D11 3.13559 0.00005 0.00008 0.00176 0.00184 3.13743 D12 0.00282 0.00002 0.00050 0.00039 0.00090 0.00372 D13 0.00181 -0.00001 0.00057 -0.00137 -0.00081 0.00100 D14 -3.12873 -0.00010 -0.00563 0.00291 -0.00277 -3.13149 D15 -3.14057 0.00002 0.00116 -0.00072 0.00044 -3.14013 D16 0.01208 -0.00007 -0.00505 0.00356 -0.00152 0.01056 D17 0.00111 -0.00013 -0.00340 -0.00119 -0.00460 -0.00349 D18 3.12420 0.00005 0.00651 -0.00482 0.00165 3.12585 D19 3.13389 -0.00010 -0.00385 0.00017 -0.00365 3.13024 D20 -0.02621 0.00007 0.00606 -0.00345 0.00259 -0.02361 D21 -0.00265 0.00011 0.00217 0.00183 0.00402 0.00137 D22 -3.12550 -0.00006 -0.00779 0.00552 -0.00229 -3.12779 D23 3.12793 0.00019 0.00841 -0.00242 0.00598 3.13391 D24 0.00509 0.00002 -0.00156 0.00127 -0.00034 0.00475 D25 -1.59734 -0.00011 0.01307 -0.02495 -0.01189 -1.60923 D26 1.52517 0.00006 0.02325 -0.02869 -0.00546 1.51971 D27 0.52419 -0.00004 0.00549 -0.01997 -0.01450 0.50969 D28 -2.63650 0.00014 0.01568 -0.02371 -0.00807 -2.64456 D29 2.56607 -0.00050 0.00334 -0.02056 -0.01717 2.54890 D30 -0.59462 -0.00033 0.01353 -0.02430 -0.01073 -0.60535 D31 2.90383 -0.00065 -0.03485 -0.00893 -0.04377 2.86006 D32 -1.19695 -0.00071 -0.03286 -0.00819 -0.04105 -1.23800 D33 0.84070 -0.00002 -0.03190 -0.00204 -0.03390 0.80680 D34 0.76061 -0.00015 -0.02811 -0.00963 -0.03775 0.72286 D35 2.94301 -0.00020 -0.02612 -0.00889 -0.03502 2.90799 D36 -1.30252 0.00049 -0.02516 -0.00274 -0.02788 -1.33040 D37 -1.23701 -0.00015 -0.02383 -0.01425 -0.03811 -1.27512 D38 0.94539 -0.00021 -0.02184 -0.01351 -0.03538 0.91001 D39 2.98305 0.00048 -0.02088 -0.00736 -0.02824 2.95480 D40 -3.07237 -0.00050 -0.01034 -0.01142 -0.02189 -3.09426 D41 0.06638 0.00111 0.01092 0.01851 0.02943 0.09581 D42 1.04502 -0.00119 -0.01526 -0.01258 -0.02785 1.01717 D43 -2.09942 0.00042 0.00600 0.01734 0.02346 -2.07595 D44 -0.99447 -0.00072 -0.01444 -0.01022 -0.02472 -1.01918 D45 2.14428 0.00089 0.00682 0.01971 0.02660 2.17088 D46 3.08370 -0.00020 0.01012 -0.02210 -0.01199 3.07171 D47 -1.16947 0.00009 0.00814 -0.01557 -0.00742 -1.17689 D48 -1.02938 0.00023 0.01004 -0.01847 -0.00844 -1.03782 D49 1.00064 0.00052 0.00806 -0.01194 -0.00387 0.99677 D50 1.02040 -0.00074 0.00983 -0.02851 -0.01869 1.00171 D51 3.05042 -0.00046 0.00785 -0.02198 -0.01412 3.03630 D52 -3.12880 0.00080 0.00964 0.01569 0.02512 -3.10368 D53 0.01548 -0.00073 -0.01098 -0.01272 -0.02349 -0.00801 Item Value Threshold Converged? Maximum Force 0.012042 0.002500 NO RMS Force 0.001305 0.001667 YES Maximum Displacement 0.129734 0.010000 NO RMS Displacement 0.027717 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 1.396111 2.411541 0.000000 4 C 2.416960 1.395373 2.780968 0.000000 5 C 2.419944 2.785974 1.394826 2.405690 0.000000 6 C 4.329928 3.817734 3.826469 2.527148 2.543625 7 C 2.815995 2.434626 2.430989 1.401181 1.400384 8 C 5.124474 4.625310 4.603928 3.401230 3.373707 9 C 6.563052 5.927177 6.077774 4.603948 4.797065 10 N 5.318091 5.186840 4.504661 4.198011 3.321923 11 O 7.415294 6.804926 6.940299 5.564474 5.729378 12 O 7.116671 6.415122 6.644164 5.031417 5.321337 13 H 1.087987 2.158707 2.159425 3.404533 3.406643 14 H 2.158398 1.088194 3.400782 2.154132 3.874128 15 H 2.157545 3.399715 1.088155 3.869102 2.152615 16 H 3.401726 2.153220 3.870578 1.089652 3.394489 17 H 3.403473 3.873412 2.153318 3.392461 1.087470 18 H 4.814979 4.038210 4.553290 2.661951 3.394168 19 H 4.838444 4.550169 4.086327 3.372672 2.720098 20 H 4.896727 4.258968 4.625339 3.133422 3.615520 21 H 6.032706 5.877812 5.285026 4.933518 4.212024 22 H 5.871114 5.826804 4.902341 4.805121 3.633850 23 H 8.283439 7.618114 7.813240 6.329651 6.563224 6 7 8 9 10 6 C 0.000000 7 C 1.514090 0.000000 8 C 1.538778 2.547859 0.000000 9 C 2.530078 3.873501 1.532000 0.000000 10 N 2.477313 3.103240 1.471148 2.491691 0.000000 11 O 3.725786 4.905548 2.381844 1.351118 2.876215 12 O 2.845998 4.328908 2.456546 1.212958 3.461484 13 H 5.417910 3.903977 6.177001 7.627387 6.304467 14 H 4.680717 3.416048 5.429473 6.634206 6.107276 15 H 4.695003 3.412474 5.397389 6.873949 5.049700 16 H 2.719563 2.155755 3.474853 4.395186 4.568736 17 H 2.745919 2.153036 3.418567 4.744100 3.006014 18 H 1.094533 2.152640 2.150373 2.608595 3.396054 19 H 1.097821 2.161243 2.152749 2.859502 2.646388 20 H 2.162780 2.688768 1.097947 2.129973 2.073303 21 H 3.364320 3.982353 2.053907 2.698109 1.018488 22 H 2.735505 3.555175 2.050161 2.674928 1.020376 23 H 4.398443 5.690998 3.213449 1.871074 3.748467 11 12 13 14 15 11 O 0.000000 12 O 2.244442 0.000000 13 H 8.438056 8.199215 0.000000 14 H 7.464980 7.091616 2.490642 0.000000 15 H 7.684387 7.460116 2.489175 4.303295 0.000000 16 H 5.342474 4.712979 4.301191 2.474301 4.958710 17 H 5.636527 5.249252 4.302299 4.961579 2.474830 18 H 3.888407 2.567815 5.881981 4.724941 5.499368 19 H 4.086827 2.936458 5.906953 5.483063 4.789322 20 H 2.606131 3.137464 5.891734 4.929739 5.486970 21 H 2.568118 3.803902 6.970776 6.731756 5.787889 22 H 3.150379 3.393707 6.867094 6.800315 5.343274 23 H 0.976783 2.263955 9.320915 8.247029 8.567135 16 17 18 19 20 16 H 0.000000 17 H 4.294319 0.000000 18 H 2.443760 3.728410 0.000000 19 H 3.678272 2.539465 1.750276 0.000000 20 H 3.092882 3.910815 2.582096 3.052371 0.000000 21 H 5.220197 3.919281 4.173037 3.607749 2.342069 22 H 5.197446 3.051522 3.633524 2.481591 2.926502 23 H 6.014003 6.438416 4.399584 4.658171 3.497690 21 22 23 21 H 0.000000 22 H 1.633705 0.000000 23 H 3.453622 3.856492 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.754438 -0.018244 -0.383122 2 6 0 3.039945 -1.197818 -0.595750 3 6 0 3.123114 1.067967 0.225730 4 6 0 1.704798 -1.285963 -0.199921 5 6 0 1.787552 0.975207 0.617151 6 6 0 -0.396696 -0.313585 0.812342 7 6 0 1.058573 -0.202310 0.409503 8 6 0 -1.365294 0.175785 -0.278608 9 6 0 -2.791064 -0.313528 -0.005154 10 7 0 -1.298760 1.638902 -0.416947 11 8 0 -3.635503 0.063012 -0.990375 12 8 0 -3.173371 -0.916187 0.975616 13 1 0 4.797048 0.052980 -0.685787 14 1 0 3.522809 -2.053381 -1.063745 15 1 0 3.672366 1.991527 0.397319 16 1 0 1.156210 -2.213785 -0.359726 17 1 0 1.299793 1.828642 1.082266 18 1 0 -0.644062 -1.352785 1.050828 19 1 0 -0.590230 0.260290 1.727997 20 1 0 -1.060418 -0.246865 -1.244996 21 1 0 -1.894568 1.940824 -1.185825 22 1 0 -1.670151 2.076515 0.426694 23 1 0 -4.518678 -0.255952 -0.721361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4069759 0.4412381 0.4135213 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.7137046275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785285913 A.U. after 11 cycles Convg = 0.7988D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006992560 RMS 0.000725659 Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.93D-01 RLast= 1.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00236 0.00702 0.00890 0.01358 0.01506 Eigenvalues --- 0.01894 0.01931 0.01944 0.01973 0.01998 Eigenvalues --- 0.02004 0.02006 0.02011 0.03376 0.03978 Eigenvalues --- 0.04228 0.04354 0.04567 0.05415 0.05634 Eigenvalues --- 0.06858 0.09519 0.12887 0.15898 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16009 Eigenvalues --- 0.16719 0.17668 0.19277 0.21969 0.22002 Eigenvalues --- 0.22086 0.22836 0.23506 0.25031 0.26580 Eigenvalues --- 0.27585 0.32642 0.33978 0.34294 0.34309 Eigenvalues --- 0.34471 0.36519 0.40147 0.40165 0.43401 Eigenvalues --- 0.43869 0.43908 0.43927 0.43936 0.43952 Eigenvalues --- 0.43985 0.44055 0.44428 0.44615 0.46499 Eigenvalues --- 0.56530 0.79975 0.996581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.16837 -0.04906 -0.27637 0.17613 -0.01907 Cosine: 0.959 > 0.670 Length: 0.986 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03075417 RMS(Int)= 0.00028735 Iteration 2 RMS(Cart)= 0.00053740 RMS(Int)= 0.00002165 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63690 0.00018 -0.00006 0.00029 0.00022 2.63712 R2 2.63827 0.00010 -0.00017 0.00022 0.00005 2.63832 R3 2.05600 -0.00076 0.00186 -0.00242 -0.00056 2.05544 R4 2.63687 0.00019 -0.00026 0.00061 0.00035 2.63722 R5 2.05639 -0.00075 0.00190 -0.00240 -0.00050 2.05589 R6 2.63584 0.00022 -0.00011 0.00044 0.00034 2.63617 R7 2.05632 -0.00074 0.00191 -0.00236 -0.00045 2.05587 R8 2.64785 0.00028 0.00004 0.00064 0.00068 2.64853 R9 2.05914 -0.00078 0.00196 -0.00250 -0.00054 2.05861 R10 2.64634 0.00033 -0.00014 0.00098 0.00084 2.64718 R11 2.05502 -0.00086 0.00175 -0.00271 -0.00096 2.05406 R12 2.86122 -0.00027 0.00054 -0.00036 0.00018 2.86140 R13 2.90787 0.00055 0.00050 0.00374 0.00424 2.91211 R14 2.06837 -0.00006 -0.00018 -0.00019 -0.00036 2.06800 R15 2.07458 -0.00006 0.00019 -0.00018 0.00001 2.07459 R16 2.89506 0.00046 0.00363 0.00109 0.00472 2.89978 R17 2.78007 -0.00127 -0.00137 -0.00341 -0.00478 2.77529 R18 2.07482 -0.00010 -0.00030 -0.00034 -0.00064 2.07418 R19 2.55324 0.00699 0.00730 0.00840 0.01570 2.56895 R20 2.29216 -0.00084 -0.00105 -0.00163 -0.00269 2.28947 R21 1.92466 -0.00011 0.00002 -0.00030 -0.00027 1.92439 R22 1.92823 -0.00013 -0.00002 -0.00037 -0.00039 1.92784 R23 1.84585 -0.00061 0.00405 -0.00183 0.00222 1.84807 A1 2.08587 0.00007 0.00003 0.00017 0.00020 2.08607 A2 2.09860 -0.00002 -0.00001 -0.00003 -0.00004 2.09855 A3 2.09871 -0.00004 -0.00002 -0.00014 -0.00016 2.09854 A4 2.09453 -0.00000 -0.00005 -0.00008 -0.00014 2.09439 A5 2.09780 -0.00004 0.00009 -0.00034 -0.00025 2.09756 A6 2.09083 0.00004 -0.00004 0.00042 0.00038 2.09122 A7 2.09859 0.00002 0.00016 0.00007 0.00024 2.09883 A8 2.09539 -0.00003 -0.00008 -0.00023 -0.00031 2.09508 A9 2.08921 0.00002 -0.00009 0.00016 0.00007 2.08928 A10 2.11276 -0.00003 -0.00008 0.00011 0.00003 2.11279 A11 2.08738 0.00000 0.00037 -0.00002 0.00035 2.08772 A12 2.08302 0.00003 -0.00029 -0.00009 -0.00038 2.08264 A13 2.10918 -0.00006 -0.00030 -0.00003 -0.00033 2.10885 A14 2.09128 0.00003 0.00072 -0.00023 0.00048 2.09176 A15 2.08269 0.00003 -0.00042 0.00030 -0.00013 2.08256 A16 1.97469 0.00008 -0.00102 0.00295 0.00191 1.97661 A17 1.92300 -0.00016 0.00067 -0.00488 -0.00419 1.91881 A18 1.93150 0.00003 -0.00119 0.00285 0.00164 1.93314 A19 1.89037 0.00014 0.00183 -0.00128 0.00056 1.89093 A20 1.89032 -0.00015 -0.00086 0.00001 -0.00087 1.88945 A21 1.84911 0.00006 0.00075 0.00016 0.00092 1.85004 A22 2.06544 0.00001 0.00023 -0.00024 -0.00001 2.06543 A23 2.09690 0.00004 -0.00042 0.00001 -0.00042 2.09648 A24 2.12079 -0.00005 0.00016 0.00031 0.00047 2.12125 A25 1.93659 0.00017 0.00021 -0.00148 -0.00127 1.93532 A26 1.93316 0.00010 -0.00087 0.00418 0.00330 1.93647 A27 1.90372 -0.00012 0.00111 -0.00012 0.00100 1.90472 A28 1.95684 -0.00033 0.00046 -0.00289 -0.00243 1.95441 A29 1.86772 0.00003 -0.00127 -0.00226 -0.00352 1.86420 A30 1.86243 0.00013 0.00034 0.00257 0.00291 1.86534 A31 1.94173 -0.00042 -0.00281 -0.00163 -0.00452 1.93721 A32 2.20974 0.00017 0.00073 0.00284 0.00348 2.21322 A33 2.13068 0.00029 0.00198 -0.00004 0.00186 2.13254 A34 1.91703 0.00003 0.00139 0.00060 0.00198 1.91900 A35 1.90956 0.00018 0.00086 0.00286 0.00372 1.91328 A36 1.85887 0.00001 0.00022 0.00109 0.00129 1.86016 A37 1.84759 0.00119 -0.00097 0.00880 0.00783 1.85541 D1 -0.00080 0.00000 -0.00010 0.00090 0.00080 0.00001 D2 -3.13496 -0.00000 -0.00078 0.00178 0.00100 -3.13395 D3 3.13631 0.00001 0.00030 -0.00078 -0.00048 3.13583 D4 0.00215 -0.00000 -0.00038 0.00010 -0.00028 0.00187 D5 -0.00130 -0.00000 0.00047 -0.00167 -0.00120 -0.00250 D6 3.13983 -0.00000 0.00049 -0.00260 -0.00211 3.13772 D7 -3.13840 -0.00000 0.00008 0.00001 0.00008 -3.13832 D8 0.00273 -0.00001 0.00009 -0.00092 -0.00083 0.00190 D9 0.00324 -0.00001 -0.00039 0.00109 0.00071 0.00394 D10 -3.13047 -0.00000 -0.00074 0.00179 0.00105 -3.12942 D11 3.13743 -0.00000 0.00029 0.00021 0.00050 3.13793 D12 0.00372 0.00000 -0.00006 0.00091 0.00085 0.00457 D13 0.00100 0.00000 -0.00037 0.00046 0.00009 0.00110 D14 -3.13149 -0.00001 0.00157 -0.00405 -0.00247 -3.13396 D15 -3.14013 0.00001 -0.00039 0.00139 0.00100 -3.13912 D16 0.01056 -0.00001 0.00156 -0.00312 -0.00156 0.00900 D17 -0.00349 0.00001 0.00048 -0.00227 -0.00178 -0.00527 D18 3.12585 0.00001 -0.00216 0.00471 0.00256 3.12841 D19 3.13024 0.00000 0.00085 -0.00296 -0.00212 3.12812 D20 -0.02361 0.00000 -0.00180 0.00402 0.00222 -0.02139 D21 0.00137 -0.00001 -0.00010 0.00149 0.00138 0.00275 D22 -3.12779 -0.00001 0.00255 -0.00559 -0.00302 -3.13081 D23 3.13391 0.00001 -0.00206 0.00598 0.00393 3.13784 D24 0.00475 0.00001 0.00060 -0.00109 -0.00047 0.00428 D25 -1.60923 -0.00026 -0.00670 -0.02115 -0.02785 -1.63708 D26 1.51971 -0.00027 -0.00942 -0.01395 -0.02336 1.49635 D27 0.50969 -0.00015 -0.00455 -0.02430 -0.02885 0.48084 D28 -2.64456 -0.00015 -0.00727 -0.01710 -0.02436 -2.66893 D29 2.54890 -0.00016 -0.00392 -0.02535 -0.02928 2.51962 D30 -0.60535 -0.00016 -0.00664 -0.01815 -0.02480 -0.63015 D31 2.86006 0.00008 0.00705 -0.03606 -0.02901 2.83105 D32 -1.23800 -0.00014 0.00716 -0.03783 -0.03067 -1.26867 D33 0.80680 0.00001 0.00777 -0.03234 -0.02457 0.78222 D34 0.72286 0.00013 0.00554 -0.03088 -0.02534 0.69752 D35 2.90799 -0.00009 0.00565 -0.03265 -0.02700 2.88099 D36 -1.33040 0.00006 0.00627 -0.02716 -0.02090 -1.35130 D37 -1.27512 0.00007 0.00415 -0.03042 -0.02626 -1.30138 D38 0.91001 -0.00015 0.00426 -0.03219 -0.02792 0.88209 D39 2.95480 0.00000 0.00487 -0.02670 -0.02182 2.93298 D40 -3.09426 0.00053 0.00014 0.02098 0.02116 -3.07310 D41 0.09581 -0.00035 0.00098 -0.00627 -0.00531 0.09049 D42 1.01717 0.00051 0.00079 0.01877 0.01960 1.03676 D43 -2.07595 -0.00037 0.00163 -0.00847 -0.00688 -2.08283 D44 -1.01918 0.00051 0.00089 0.01862 0.01953 -0.99965 D45 2.17088 -0.00037 0.00173 -0.00862 -0.00694 2.16394 D46 3.07171 -0.00016 -0.00527 -0.01037 -0.01564 3.05607 D47 -1.17689 -0.00002 -0.00373 -0.00705 -0.01077 -1.18766 D48 -1.03782 -0.00010 -0.00532 -0.01129 -0.01662 -1.05444 D49 0.99677 0.00004 -0.00378 -0.00797 -0.01175 0.98503 D50 1.00171 -0.00015 -0.00637 -0.01404 -0.02042 0.98129 D51 3.03630 -0.00002 -0.00483 -0.01072 -0.01555 3.02075 D52 -3.10368 -0.00041 0.00066 -0.01263 -0.01187 -3.11555 D53 -0.00801 0.00042 0.00006 0.01328 0.01324 0.00523 Item Value Threshold Converged? Maximum Force 0.006993 0.002500 NO RMS Force 0.000726 0.001667 YES Maximum Displacement 0.113847 0.010000 NO RMS Displacement 0.030796 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395506 0.000000 3 C 1.396138 2.411807 0.000000 4 C 2.417127 1.395557 2.781269 0.000000 5 C 2.420286 2.786678 1.395003 2.406375 0.000000 6 C 4.330349 3.818095 3.827151 2.527235 2.544423 7 C 2.816300 2.435123 2.431302 1.401541 1.400829 8 C 5.130847 4.640611 4.600910 3.418623 3.366175 9 C 6.562411 5.925647 6.078796 4.602413 4.798780 10 N 5.359286 5.235887 4.530243 4.241461 3.334795 11 O 7.414537 6.805356 6.940206 5.566521 5.730644 12 O 7.110993 6.398026 6.651478 5.013045 5.333747 13 H 1.087692 2.158544 2.159106 3.404436 3.406608 14 H 2.158133 1.087928 3.400653 2.154313 3.874568 15 H 2.157184 3.399604 1.087919 3.869165 2.152624 16 H 3.401778 2.153362 3.870585 1.089368 3.394752 17 H 3.403470 3.873621 2.153348 3.392613 1.086961 18 H 4.810169 4.029139 4.553074 2.651076 3.396455 19 H 4.839758 4.546934 4.092733 3.367614 2.729035 20 H 4.891562 4.274407 4.602498 3.156643 3.588302 21 H 6.061765 5.919256 5.295134 4.971097 4.210669 22 H 5.930598 5.882830 4.957134 4.850940 3.678346 23 H 8.283618 7.614165 7.820534 6.327875 6.574668 6 7 8 9 10 6 C 0.000000 7 C 1.514186 0.000000 8 C 1.541020 2.551425 0.000000 9 C 2.532877 3.873339 1.534499 0.000000 10 N 2.479938 3.126887 1.468619 2.489668 0.000000 11 O 3.733561 4.907585 2.386936 1.359428 2.883926 12 O 2.850760 4.327605 2.459722 1.211536 3.462146 13 H 5.418036 3.903986 6.183451 7.626342 6.347821 14 H 4.680991 3.416451 5.449568 6.632017 6.162413 15 H 4.695782 3.412678 5.389942 6.875995 5.067982 16 H 2.718963 2.155608 3.500370 4.392628 4.614627 17 H 2.746647 2.152935 3.401270 4.748071 2.994991 18 H 1.094340 2.149546 2.152608 2.601627 3.394683 19 H 1.097824 2.162508 2.154062 2.874252 2.638003 20 H 2.165235 2.684523 1.097608 2.129241 2.073043 21 H 3.366860 3.996608 2.052918 2.703740 1.018343 22 H 2.746043 3.593014 2.050336 2.669670 1.020168 23 H 4.413511 5.697637 3.223486 1.884421 3.759643 11 12 13 14 15 11 O 0.000000 12 O 2.251763 0.000000 13 H 8.436390 8.192329 0.000000 14 H 7.465414 7.066612 2.490204 0.000000 15 H 7.684315 7.474197 2.488488 4.302709 0.000000 16 H 5.346015 4.681521 4.301092 2.474903 4.958474 17 H 5.639441 5.275024 4.301993 4.961521 2.475153 18 H 3.886538 2.554442 5.876659 4.713685 5.501011 19 H 4.109878 2.964142 5.907894 5.477445 4.798246 20 H 2.596893 3.135197 5.886280 4.956402 5.455495 21 H 2.581651 3.812216 7.002183 6.782417 5.789037 22 H 3.157991 3.394540 6.929685 6.857588 5.397688 23 H 0.977956 2.281020 9.319283 8.238671 8.577477 16 17 18 19 20 16 H 0.000000 17 H 4.294034 0.000000 18 H 2.427022 3.734462 0.000000 19 H 3.668333 2.554597 1.750735 0.000000 20 H 3.139606 3.870435 2.593441 3.052259 0.000000 21 H 5.266009 3.895363 4.173626 3.605051 2.336377 22 H 5.236087 3.085639 3.631922 2.484802 2.926899 23 H 6.008151 6.457547 4.402266 4.694562 3.491380 21 22 23 21 H 0.000000 22 H 1.634207 0.000000 23 H 3.469407 3.869233 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.756761 -0.026302 -0.391689 2 6 0 3.042006 -1.209531 -0.582823 3 6 0 3.126668 1.070178 0.199848 4 6 0 1.707216 -1.290657 -0.183655 5 6 0 1.791340 0.984911 0.594390 6 6 0 -0.392473 -0.301825 0.816561 7 6 0 1.061428 -0.195955 0.407024 8 6 0 -1.367472 0.201517 -0.265459 9 6 0 -2.787826 -0.318325 -0.006531 10 7 0 -1.328241 1.666066 -0.367430 11 8 0 -3.631903 0.052673 -1.005498 12 8 0 -3.163859 -0.955842 0.952631 13 1 0 4.798813 0.039480 -0.696440 14 1 0 3.524480 -2.072803 -1.036219 15 1 0 3.676989 1.995534 0.356146 16 1 0 1.158484 -2.220991 -0.325408 17 1 0 1.305217 1.844903 1.047803 18 1 0 -0.640606 -1.342568 1.046482 19 1 0 -0.579364 0.264529 1.738262 20 1 0 -1.057543 -0.194247 -1.241194 21 1 0 -1.915533 1.976496 -1.139274 22 1 0 -1.718636 2.079063 0.479782 23 1 0 -4.514400 -0.290567 -0.760992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3848831 0.4415578 0.4120816 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0316260699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785390472 A.U. after 12 cycles Convg = 0.7634D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002028261 RMS 0.000311652 Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.79D-01 RLast= 1.18D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00268 0.00590 0.00783 0.01354 0.01536 Eigenvalues --- 0.01898 0.01932 0.01954 0.01974 0.01998 Eigenvalues --- 0.02004 0.02007 0.02011 0.03777 0.03977 Eigenvalues --- 0.04229 0.04303 0.04666 0.05391 0.05667 Eigenvalues --- 0.06890 0.09551 0.12945 0.15851 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16807 0.17783 0.19408 0.21841 0.22002 Eigenvalues --- 0.22088 0.22590 0.23532 0.25064 0.26533 Eigenvalues --- 0.28246 0.33858 0.34284 0.34306 0.34409 Eigenvalues --- 0.34927 0.37235 0.40147 0.40192 0.43396 Eigenvalues --- 0.43858 0.43907 0.43928 0.43935 0.43943 Eigenvalues --- 0.43991 0.44104 0.44447 0.44620 0.46564 Eigenvalues --- 0.54563 0.77912 0.999021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.80921 0.51701 -0.14059 -0.42561 0.22984 DIIS coeff's: 0.01013 Cosine: 0.799 > 0.500 Length: 0.977 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01986786 RMS(Int)= 0.00008737 Iteration 2 RMS(Cart)= 0.00016306 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63712 0.00007 0.00040 -0.00027 0.00013 2.63725 R2 2.63832 0.00008 0.00019 -0.00008 0.00011 2.63843 R3 2.05544 -0.00055 0.00002 -0.00090 -0.00087 2.05457 R4 2.63722 0.00003 0.00008 0.00005 0.00013 2.63735 R5 2.05589 -0.00058 0.00008 -0.00099 -0.00090 2.05498 R6 2.63617 0.00007 0.00033 -0.00015 0.00018 2.63636 R7 2.05587 -0.00057 0.00009 -0.00095 -0.00086 2.05501 R8 2.64853 -0.00000 0.00073 -0.00057 0.00015 2.64868 R9 2.05861 -0.00061 0.00015 -0.00112 -0.00097 2.05764 R10 2.64718 0.00009 0.00040 0.00000 0.00040 2.64759 R11 2.05406 -0.00057 -0.00006 -0.00100 -0.00106 2.05299 R12 2.86140 -0.00042 -0.00014 -0.00055 -0.00069 2.86071 R13 2.91211 -0.00060 0.00115 -0.00119 -0.00004 2.91207 R14 2.06800 -0.00001 -0.00030 0.00015 -0.00015 2.06786 R15 2.07459 -0.00006 0.00020 -0.00032 -0.00012 2.07447 R16 2.89978 -0.00068 0.00262 -0.00205 0.00057 2.90035 R17 2.77529 -0.00010 -0.00191 0.00014 -0.00176 2.77353 R18 2.07418 -0.00006 -0.00075 0.00043 -0.00033 2.07385 R19 2.56895 0.00078 0.00437 0.00235 0.00672 2.57567 R20 2.28947 -0.00031 -0.00222 0.00105 -0.00116 2.28831 R21 1.92439 -0.00010 0.00027 -0.00056 -0.00029 1.92410 R22 1.92784 -0.00013 0.00013 -0.00050 -0.00038 1.92746 R23 1.84807 -0.00203 0.00170 -0.00261 -0.00091 1.84716 A1 2.08607 0.00002 0.00020 -0.00010 0.00010 2.08618 A2 2.09855 -0.00001 -0.00008 0.00003 -0.00004 2.09851 A3 2.09854 -0.00001 -0.00012 0.00007 -0.00005 2.09849 A4 2.09439 0.00003 -0.00010 0.00014 0.00004 2.09442 A5 2.09756 -0.00001 0.00014 -0.00025 -0.00011 2.09744 A6 2.09122 -0.00002 -0.00004 0.00011 0.00008 2.09129 A7 2.09883 -0.00002 0.00014 -0.00010 0.00005 2.09887 A8 2.09508 0.00001 -0.00008 -0.00001 -0.00008 2.09499 A9 2.08928 0.00001 -0.00006 0.00010 0.00004 2.08932 A10 2.11279 -0.00006 -0.00017 0.00000 -0.00017 2.11262 A11 2.08772 -0.00001 0.00031 -0.00026 0.00006 2.08778 A12 2.08264 0.00008 -0.00015 0.00025 0.00011 2.08275 A13 2.10885 -0.00006 -0.00041 0.00015 -0.00026 2.10859 A14 2.09176 0.00006 0.00078 -0.00039 0.00038 2.09214 A15 2.08256 -0.00000 -0.00038 0.00025 -0.00013 2.08243 A16 1.97661 -0.00060 -0.00170 0.00037 -0.00135 1.97525 A17 1.91881 0.00039 0.00123 0.00024 0.00149 1.92031 A18 1.93314 -0.00000 -0.00235 0.00122 -0.00116 1.93198 A19 1.89093 0.00017 0.00301 -0.00145 0.00157 1.89250 A20 1.88945 0.00012 -0.00083 -0.00069 -0.00154 1.88791 A21 1.85004 -0.00004 0.00091 0.00024 0.00117 1.85121 A22 2.06543 0.00010 0.00034 -0.00008 0.00025 2.06568 A23 2.09648 0.00014 -0.00039 0.00059 0.00020 2.09668 A24 2.12125 -0.00024 0.00001 -0.00050 -0.00048 2.12077 A25 1.93532 0.00029 0.00187 -0.00127 0.00060 1.93592 A26 1.93647 -0.00062 -0.00197 0.00097 -0.00102 1.93545 A27 1.90472 0.00006 0.00149 -0.00155 -0.00002 1.90471 A28 1.95441 0.00033 0.00032 0.00064 0.00096 1.95537 A29 1.86420 -0.00012 -0.00225 0.00137 -0.00085 1.86335 A30 1.86534 0.00005 0.00045 -0.00018 0.00030 1.86565 A31 1.93721 -0.00044 -0.00057 -0.00310 -0.00363 1.93358 A32 2.21322 0.00046 0.00105 0.00143 0.00253 2.21575 A33 2.13254 -0.00004 -0.00085 0.00161 0.00080 2.13334 A34 1.91900 -0.00007 0.00152 -0.00082 0.00068 1.91968 A35 1.91328 -0.00005 0.00060 0.00090 0.00149 1.91476 A36 1.86016 0.00011 0.00046 0.00090 0.00134 1.86149 A37 1.85541 -0.00063 0.00053 -0.00100 -0.00048 1.85494 D1 0.00001 -0.00002 -0.00021 -0.00023 -0.00045 -0.00045 D2 -3.13395 -0.00004 -0.00132 0.00031 -0.00101 -3.13497 D3 3.13583 0.00003 0.00050 0.00025 0.00075 3.13658 D4 0.00187 0.00001 -0.00061 0.00079 0.00019 0.00206 D5 -0.00250 0.00004 0.00085 0.00012 0.00097 -0.00152 D6 3.13772 0.00006 0.00097 0.00032 0.00130 3.13902 D7 -3.13832 -0.00001 0.00013 -0.00036 -0.00023 -3.13855 D8 0.00190 0.00001 0.00025 -0.00016 0.00010 0.00200 D9 0.00394 -0.00004 -0.00061 -0.00056 -0.00116 0.00278 D10 -3.12942 -0.00004 -0.00131 0.00033 -0.00098 -3.13040 D11 3.13793 -0.00002 0.00050 -0.00110 -0.00060 3.13733 D12 0.00457 -0.00002 -0.00020 -0.00021 -0.00042 0.00415 D13 0.00110 -0.00001 -0.00067 0.00077 0.00011 0.00120 D14 -3.13396 0.00007 0.00274 -0.00118 0.00159 -3.13238 D15 -3.13912 -0.00002 -0.00079 0.00057 -0.00022 -3.13934 D16 0.00900 0.00005 0.00262 -0.00138 0.00126 0.01026 D17 -0.00527 0.00007 0.00078 0.00142 0.00220 -0.00307 D18 3.12841 -0.00005 -0.00379 0.00258 -0.00118 3.12723 D19 3.12812 0.00007 0.00150 0.00053 0.00202 3.13014 D20 -0.02139 -0.00005 -0.00306 0.00169 -0.00137 -0.02275 D21 0.00275 -0.00005 -0.00014 -0.00152 -0.00167 0.00107 D22 -3.13081 0.00007 0.00445 -0.00271 0.00176 -3.12906 D23 3.13784 -0.00012 -0.00357 0.00042 -0.00314 3.13470 D24 0.00428 -0.00000 0.00102 -0.00077 0.00029 0.00456 D25 -1.63708 -0.00027 -0.00588 -0.02048 -0.02636 -1.66344 D26 1.49635 -0.00039 -0.01058 -0.01928 -0.02985 1.46650 D27 0.48084 -0.00018 -0.00228 -0.02192 -0.02419 0.45665 D28 -2.66893 -0.00030 -0.00697 -0.02072 -0.02768 -2.69661 D29 2.51962 0.00001 -0.00177 -0.02075 -0.02254 2.49708 D30 -0.63015 -0.00011 -0.00647 -0.01955 -0.02603 -0.65617 D31 2.83105 0.00022 0.01345 -0.00103 0.01241 2.84346 D32 -1.26867 0.00041 0.01378 -0.00042 0.01335 -1.25532 D33 0.78222 0.00015 0.01415 -0.00102 0.01311 0.79533 D34 0.69752 -0.00000 0.01083 -0.00055 0.01028 0.70780 D35 2.88099 0.00019 0.01115 0.00007 0.01122 2.89221 D36 -1.35130 -0.00007 0.01152 -0.00053 0.01098 -1.34032 D37 -1.30138 -0.00011 0.00861 0.00027 0.00890 -1.29248 D38 0.88209 0.00009 0.00893 0.00089 0.00983 0.89192 D39 2.93298 -0.00017 0.00930 0.00029 0.00959 2.94257 D40 -3.07310 -0.00038 -0.00529 0.00249 -0.00274 -3.07584 D41 0.09049 0.00008 0.00422 0.00516 0.00938 0.09988 D42 1.03676 -0.00004 -0.00428 0.00170 -0.00257 1.03420 D43 -2.08283 0.00042 0.00523 0.00437 0.00955 -2.07328 D44 -0.99965 -0.00022 -0.00369 0.00074 -0.00294 -1.00259 D45 2.16394 0.00024 0.00582 0.00341 0.00918 2.17312 D46 3.05607 -0.00018 -0.00634 -0.00311 -0.00945 3.04661 D47 -1.18766 -0.00012 -0.00460 -0.00196 -0.00656 -1.19421 D48 -1.05444 -0.00002 -0.00516 -0.00356 -0.00872 -1.06316 D49 0.98503 0.00004 -0.00342 -0.00242 -0.00582 0.97920 D50 0.98129 0.00005 -0.00736 -0.00166 -0.00904 0.97225 D51 3.02075 0.00012 -0.00562 -0.00052 -0.00615 3.01461 D52 -3.11555 0.00023 0.00483 0.00143 0.00635 -3.10920 D53 0.00523 -0.00019 -0.00390 -0.00109 -0.00508 0.00016 Item Value Threshold Converged? Maximum Force 0.002028 0.002500 YES RMS Force 0.000312 0.001667 YES Maximum Displacement 0.066047 0.010000 NO RMS Displacement 0.019864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 1.396197 2.411987 0.000000 4 C 2.417268 1.395624 2.781564 0.000000 5 C 2.420455 2.786998 1.395101 2.406810 0.000000 6 C 4.329953 3.817894 3.826708 2.527131 2.543941 7 C 2.816279 2.435135 2.431392 1.401622 1.401043 8 C 5.127930 4.648416 4.587443 3.430471 3.349344 9 C 6.563929 5.938844 6.068643 4.618619 4.785410 10 N 5.341167 5.231836 4.498476 4.243416 3.300808 11 O 7.413992 6.822421 6.922585 5.587792 5.710079 12 O 7.119705 6.416077 6.650220 5.032598 5.329011 13 H 1.087230 2.158194 2.158745 3.404120 3.406317 14 H 2.157731 1.087450 3.400324 2.154026 3.874413 15 H 2.156807 3.399305 1.087462 3.869007 2.152357 16 H 3.401460 2.153036 3.870377 1.088856 3.394715 17 H 3.403244 3.873370 2.153204 3.392400 1.086398 18 H 4.811477 4.027209 4.557246 2.647336 3.401353 19 H 4.838665 4.542299 4.095886 3.361867 2.734151 20 H 4.895161 4.291749 4.592548 3.178110 3.574234 21 H 6.038162 5.914389 5.254646 4.974095 4.170581 22 H 5.913401 5.877788 4.928900 4.851919 3.649818 23 H 8.286094 7.634612 7.805297 6.351791 6.556219 6 7 8 9 10 6 C 0.000000 7 C 1.513821 0.000000 8 C 1.541001 2.549969 0.000000 9 C 2.533633 3.874810 1.534798 0.000000 10 N 2.478294 3.115936 1.467687 2.489958 0.000000 11 O 3.735580 4.908762 2.387067 1.362984 2.881411 12 O 2.854707 4.334173 2.460990 1.210921 3.459838 13 H 5.417177 3.903504 6.179834 7.627378 6.328204 14 H 4.680578 3.416082 5.462481 6.651898 6.164266 15 H 4.695012 3.412418 5.370450 6.858744 5.027284 16 H 2.718994 2.155326 3.522878 4.421525 4.628528 17 H 2.745714 2.152582 3.372757 4.721906 2.943739 18 H 1.094263 2.150250 2.153701 2.607813 3.395103 19 H 1.097761 2.161304 2.152847 2.869306 2.638990 20 H 2.165077 2.687659 1.097435 2.128733 2.072339 21 H 3.365356 3.984134 2.052446 2.708441 1.018189 22 H 2.748312 3.584672 2.050386 2.668755 1.019967 23 H 4.416361 5.700643 3.223396 1.886835 3.755375 11 12 13 14 15 11 O 0.000000 12 O 2.254898 0.000000 13 H 8.434965 8.201005 0.000000 14 H 7.492866 7.090542 2.489653 0.000000 15 H 7.655476 7.467128 2.487958 4.301924 0.000000 16 H 5.385332 4.711495 4.300387 2.474610 4.957816 17 H 5.601057 5.259292 4.301428 4.960795 2.475145 18 H 3.894581 2.569725 5.877618 4.709905 5.506268 19 H 4.107157 2.957183 5.906384 5.470775 4.803494 20 H 2.595972 3.137735 5.889382 4.980784 5.438199 21 H 2.582299 3.814483 6.976114 6.785671 5.735824 22 H 3.152485 3.389774 6.910474 6.857034 5.360909 23 H 0.977475 2.284452 9.321133 8.270404 8.550615 16 17 18 19 20 16 H 0.000000 17 H 4.293395 0.000000 18 H 2.418744 3.741164 0.000000 19 H 3.659586 2.565724 1.751398 0.000000 20 H 3.174614 3.843254 2.590063 3.051891 0.000000 21 H 5.284952 3.836401 4.174853 3.606730 2.332975 22 H 5.247171 3.041302 3.638263 2.489596 2.926487 23 H 6.050666 6.420876 4.413678 4.690559 3.491172 21 22 23 21 H 0.000000 22 H 1.634737 0.000000 23 H 3.468737 3.860921 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.756206 -0.006773 -0.388098 2 6 0 3.056293 -1.198268 -0.583252 3 6 0 3.111121 1.081385 0.202787 4 6 0 1.721326 -1.296151 -0.188226 5 6 0 1.775837 0.979401 0.593840 6 6 0 -0.392657 -0.333520 0.807166 7 6 0 1.061163 -0.210531 0.403515 8 6 0 -1.366139 0.197201 -0.263046 9 6 0 -2.789559 -0.319863 -0.013793 10 7 0 -1.317189 1.662321 -0.334675 11 8 0 -3.631343 0.082812 -1.007261 12 8 0 -3.173254 -0.966987 0.935068 13 1 0 4.797652 0.072183 -0.690134 14 1 0 3.550215 -2.054332 -1.036844 15 1 0 3.649374 2.012967 0.360939 16 1 0 1.184225 -2.232059 -0.333852 17 1 0 1.277524 1.832764 1.045186 18 1 0 -0.638114 -1.380546 1.009401 19 1 0 -0.582888 0.209206 1.742228 20 1 0 -1.059907 -0.180596 -1.246843 21 1 0 -1.896087 1.992713 -1.104369 22 1 0 -1.709007 2.061667 0.518164 23 1 0 -4.517435 -0.254099 -0.768953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3908295 0.4419156 0.4118293 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.1378341418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785435714 A.U. after 11 cycles Convg = 0.7393D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001625234 RMS 0.000248274 Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00255 0.00420 0.00743 0.01351 0.01543 Eigenvalues --- 0.01900 0.01933 0.01951 0.01974 0.01998 Eigenvalues --- 0.02004 0.02007 0.02011 0.03974 0.04068 Eigenvalues --- 0.04286 0.04377 0.04953 0.05563 0.05692 Eigenvalues --- 0.06927 0.09536 0.12942 0.15842 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16028 Eigenvalues --- 0.16967 0.17961 0.19542 0.21968 0.22002 Eigenvalues --- 0.22543 0.23522 0.24119 0.25370 0.26852 Eigenvalues --- 0.28613 0.33783 0.34293 0.34307 0.34449 Eigenvalues --- 0.35672 0.37003 0.40139 0.40200 0.43304 Eigenvalues --- 0.43773 0.43889 0.43929 0.43937 0.43959 Eigenvalues --- 0.43992 0.44007 0.44422 0.44539 0.44816 Eigenvalues --- 0.65547 0.73769 1.003671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.49499 -0.37749 -0.21890 0.08271 0.06618 DIIS coeff's: -0.06192 0.01442 Cosine: 0.981 > 0.500 Length: 1.174 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02296931 RMS(Int)= 0.00013644 Iteration 2 RMS(Cart)= 0.00021237 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63725 -0.00007 0.00015 -0.00028 -0.00012 2.63713 R2 2.63843 0.00008 0.00014 0.00016 0.00030 2.63874 R3 2.05457 -0.00023 -0.00124 0.00024 -0.00100 2.05356 R4 2.63735 0.00001 0.00018 0.00001 0.00019 2.63754 R5 2.05498 -0.00026 -0.00126 0.00019 -0.00107 2.05392 R6 2.63636 -0.00004 0.00018 -0.00015 0.00003 2.63639 R7 2.05501 -0.00026 -0.00124 0.00019 -0.00105 2.05396 R8 2.64868 -0.00008 0.00018 -0.00020 -0.00002 2.64866 R9 2.05764 -0.00029 -0.00131 0.00011 -0.00119 2.05645 R10 2.64759 0.00009 0.00035 0.00031 0.00066 2.64824 R11 2.05299 -0.00032 -0.00133 -0.00012 -0.00145 2.05154 R12 2.86071 -0.00007 -0.00052 0.00018 -0.00034 2.86037 R13 2.91207 -0.00038 -0.00004 -0.00035 -0.00039 2.91168 R14 2.06786 0.00003 -0.00006 0.00002 -0.00004 2.06782 R15 2.07447 0.00004 -0.00013 0.00030 0.00017 2.07464 R16 2.90035 -0.00085 -0.00015 -0.00189 -0.00204 2.89831 R17 2.77353 0.00017 -0.00126 0.00077 -0.00049 2.77304 R18 2.07385 0.00005 -0.00017 0.00007 -0.00010 2.07375 R19 2.57567 -0.00144 0.00244 0.00055 0.00298 2.57865 R20 2.28831 -0.00012 -0.00105 0.00021 -0.00084 2.28747 R21 1.92410 -0.00004 -0.00019 0.00003 -0.00016 1.92394 R22 1.92746 -0.00001 -0.00022 0.00005 -0.00017 1.92729 R23 1.84716 -0.00163 -0.00184 -0.00072 -0.00256 1.84460 A1 2.08618 -0.00001 0.00006 -0.00008 -0.00002 2.08616 A2 2.09851 0.00000 -0.00003 -0.00001 -0.00004 2.09847 A3 2.09849 0.00001 -0.00003 0.00009 0.00005 2.09855 A4 2.09442 -0.00001 0.00002 -0.00013 -0.00011 2.09431 A5 2.09744 0.00002 -0.00008 0.00014 0.00007 2.09751 A6 2.09129 -0.00001 0.00006 -0.00001 0.00005 2.09134 A7 2.09887 0.00003 0.00001 0.00030 0.00031 2.09918 A8 2.09499 -0.00000 -0.00004 -0.00007 -0.00011 2.09488 A9 2.08932 -0.00003 0.00003 -0.00023 -0.00019 2.08913 A10 2.11262 0.00003 -0.00008 0.00027 0.00019 2.11282 A11 2.08778 -0.00005 0.00003 -0.00033 -0.00030 2.08748 A12 2.08275 0.00002 0.00005 0.00007 0.00012 2.08287 A13 2.10859 -0.00005 -0.00010 -0.00030 -0.00041 2.10818 A14 2.09214 -0.00000 0.00015 -0.00006 0.00008 2.09223 A15 2.08243 0.00005 -0.00005 0.00035 0.00030 2.08272 A16 1.97525 -0.00006 -0.00050 0.00072 0.00022 1.97548 A17 1.92031 0.00010 0.00056 -0.00064 -0.00009 1.92022 A18 1.93198 0.00001 -0.00027 0.00106 0.00079 1.93277 A19 1.89250 -0.00006 0.00045 -0.00113 -0.00068 1.89182 A20 1.88791 0.00004 -0.00081 0.00076 -0.00005 1.88786 A21 1.85121 -0.00003 0.00065 -0.00089 -0.00025 1.85097 A22 2.06568 0.00000 0.00009 -0.00005 0.00004 2.06572 A23 2.09668 -0.00004 0.00016 -0.00052 -0.00035 2.09633 A24 2.12077 0.00004 -0.00026 0.00056 0.00030 2.12107 A25 1.93592 0.00002 -0.00012 0.00003 -0.00008 1.93584 A26 1.93545 -0.00009 -0.00028 -0.00016 -0.00044 1.93501 A27 1.90471 -0.00004 -0.00015 -0.00018 -0.00033 1.90437 A28 1.95537 0.00001 0.00020 -0.00070 -0.00050 1.95487 A29 1.86335 0.00009 -0.00001 0.00069 0.00067 1.86403 A30 1.86565 0.00001 0.00039 0.00037 0.00075 1.86640 A31 1.93358 0.00026 -0.00147 0.00094 -0.00054 1.93305 A32 2.21575 0.00012 0.00213 -0.00084 0.00128 2.21703 A33 2.13334 -0.00037 -0.00063 -0.00012 -0.00075 2.13258 A34 1.91968 -0.00001 0.00005 0.00075 0.00080 1.92049 A35 1.91476 -0.00015 0.00078 -0.00073 0.00006 1.91482 A36 1.86149 0.00006 0.00069 0.00011 0.00080 1.86229 A37 1.85494 -0.00064 -0.00084 -0.00156 -0.00240 1.85254 D1 -0.00045 0.00000 -0.00025 0.00050 0.00026 -0.00019 D2 -3.13497 -0.00001 -0.00026 -0.00027 -0.00054 -3.13550 D3 3.13658 0.00001 0.00023 0.00029 0.00052 3.13710 D4 0.00206 -0.00000 0.00022 -0.00049 -0.00027 0.00178 D5 -0.00152 0.00001 0.00035 0.00005 0.00041 -0.00112 D6 3.13902 0.00002 0.00046 0.00018 0.00064 3.13966 D7 -3.13855 0.00000 -0.00013 0.00027 0.00014 -3.13840 D8 0.00200 0.00001 -0.00002 0.00040 0.00038 0.00238 D9 0.00278 -0.00001 -0.00049 0.00003 -0.00047 0.00231 D10 -3.13040 -0.00003 -0.00011 -0.00167 -0.00177 -3.13217 D11 3.13733 0.00000 -0.00048 0.00080 0.00032 3.13765 D12 0.00415 -0.00002 -0.00009 -0.00089 -0.00099 0.00316 D13 0.00120 -0.00001 0.00027 -0.00115 -0.00087 0.00033 D14 -3.13238 0.00004 0.00041 0.00175 0.00215 -3.13023 D15 -3.13934 -0.00002 0.00017 -0.00127 -0.00111 -3.14045 D16 0.01026 0.00003 0.00030 0.00162 0.00192 0.01218 D17 -0.00307 0.00000 0.00110 -0.00109 0.00001 -0.00305 D18 3.12723 -0.00002 0.00020 -0.00166 -0.00147 3.12576 D19 3.13014 0.00002 0.00071 0.00060 0.00131 3.13145 D20 -0.02275 -0.00001 -0.00019 0.00002 -0.00017 -0.02292 D21 0.00107 0.00001 -0.00099 0.00165 0.00066 0.00173 D22 -3.12906 0.00003 -0.00007 0.00224 0.00217 -3.12689 D23 3.13470 -0.00004 -0.00112 -0.00123 -0.00235 3.13235 D24 0.00456 -0.00001 -0.00020 -0.00064 -0.00084 0.00372 D25 -1.66344 -0.00011 -0.01433 -0.01891 -0.03325 -1.69668 D26 1.46650 -0.00014 -0.01526 -0.01951 -0.03478 1.43172 D27 0.45665 -0.00016 -0.01370 -0.02034 -0.03404 0.42261 D28 -2.69661 -0.00019 -0.01463 -0.02094 -0.03557 -2.73217 D29 2.49708 -0.00013 -0.01273 -0.02119 -0.03392 2.46316 D30 -0.65617 -0.00016 -0.01367 -0.02179 -0.03545 -0.69162 D31 2.84346 0.00006 0.00177 -0.00642 -0.00465 2.83881 D32 -1.25532 0.00002 0.00174 -0.00742 -0.00568 -1.26100 D33 0.79533 -0.00004 0.00195 -0.00717 -0.00522 0.79011 D34 0.70780 0.00002 0.00108 -0.00527 -0.00419 0.70361 D35 2.89221 -0.00002 0.00104 -0.00627 -0.00523 2.88699 D36 -1.34032 -0.00008 0.00125 -0.00602 -0.00477 -1.34509 D37 -1.29248 0.00007 0.00051 -0.00403 -0.00353 -1.29601 D38 0.89192 0.00003 0.00047 -0.00503 -0.00456 0.88736 D39 2.94257 -0.00003 0.00068 -0.00479 -0.00410 2.93847 D40 -3.07584 0.00006 0.00264 0.00293 0.00556 -3.07028 D41 0.09988 -0.00006 0.00213 0.00376 0.00590 0.10577 D42 1.03420 0.00015 0.00295 0.00363 0.00656 1.04076 D43 -2.07328 0.00004 0.00244 0.00446 0.00690 -2.06638 D44 -1.00259 0.00008 0.00237 0.00315 0.00552 -0.99707 D45 2.17312 -0.00003 0.00186 0.00398 0.00585 2.17898 D46 3.04661 -0.00001 -0.00487 -0.00251 -0.00737 3.03924 D47 -1.19421 -0.00003 -0.00353 -0.00237 -0.00590 -1.20011 D48 -1.06316 -0.00005 -0.00508 -0.00310 -0.00818 -1.07134 D49 0.97920 -0.00007 -0.00374 -0.00296 -0.00671 0.97249 D50 0.97225 0.00007 -0.00476 -0.00243 -0.00718 0.96507 D51 3.01461 0.00005 -0.00342 -0.00229 -0.00571 3.00890 D52 -3.10920 -0.00006 0.00010 0.00036 0.00043 -3.10877 D53 0.00016 0.00006 0.00057 -0.00044 0.00016 0.00032 Item Value Threshold Converged? Maximum Force 0.001625 0.002500 YES RMS Force 0.000248 0.001667 YES Maximum Displacement 0.082184 0.010000 NO RMS Displacement 0.022978 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395508 0.000000 3 C 1.396359 2.412059 0.000000 4 C 2.417220 1.395724 2.781473 0.000000 5 C 2.420822 2.787484 1.395118 2.407127 0.000000 6 C 4.329906 3.817712 3.826764 2.526708 2.544296 7 C 2.816436 2.435345 2.431429 1.401612 1.401390 8 C 5.127309 4.660244 4.574357 3.446614 3.332270 9 C 6.560940 5.944511 6.057638 4.627008 4.773070 10 N 5.346118 5.251331 4.485459 4.265000 3.280710 11 O 7.410059 6.832821 6.905464 5.602131 5.691610 12 O 7.118508 6.416758 6.647493 5.033995 5.326452 13 H 1.086699 2.157674 2.158483 3.403598 3.406133 14 H 2.157245 1.086886 3.399914 2.153680 3.874337 15 H 2.156424 3.398798 1.086907 3.868362 2.151795 16 H 3.400719 2.152417 3.869663 1.088224 3.394511 17 H 3.402867 3.873075 2.152635 3.392065 1.085630 18 H 4.811100 4.022131 4.561092 2.639833 3.406925 19 H 4.840180 4.537458 4.104006 3.354335 2.745214 20 H 4.890476 4.308637 4.568531 3.203080 3.546217 21 H 6.037139 5.933790 5.230705 4.997160 4.141268 22 H 5.925216 5.896534 4.930495 4.870009 3.646395 23 H 8.279951 7.640342 7.788488 6.360685 6.538749 6 7 8 9 10 6 C 0.000000 7 C 1.513642 0.000000 8 C 1.540796 2.549835 0.000000 9 C 2.532504 3.872879 1.533721 0.000000 10 N 2.477542 3.118590 1.467430 2.488425 0.000000 11 O 3.735588 4.907197 2.386979 1.364563 2.883410 12 O 2.854891 4.333671 2.460387 1.210478 3.456233 13 H 5.416600 3.903131 6.178530 7.623591 6.332854 14 H 4.679809 3.415738 5.480009 6.661920 6.190774 15 H 4.694752 3.411968 5.350258 6.842464 5.003308 16 H 2.718343 2.154872 3.550747 4.439337 4.660118 17 H 2.746309 2.152445 3.341992 4.701257 2.897863 18 H 1.094241 2.150011 2.152998 2.604688 3.393555 19 H 1.097852 2.161782 2.152698 2.870094 2.636236 20 H 2.164612 2.685285 1.097382 2.128267 2.072637 21 H 3.364683 3.983503 2.052705 2.711193 1.018103 22 H 2.750274 3.592223 2.050133 2.664461 1.019880 23 H 4.413883 5.696716 3.220896 1.885602 3.754395 11 12 13 14 15 11 O 0.000000 12 O 2.255458 0.000000 13 H 8.429901 8.199103 0.000000 14 H 7.511025 7.091734 2.489066 0.000000 15 H 7.629220 7.462975 2.487519 4.301009 0.000000 16 H 5.414059 4.715252 4.299216 2.473876 4.956551 17 H 5.569055 5.255364 4.300576 4.959939 2.474409 18 H 3.892001 2.568400 5.876729 4.701960 5.511734 19 H 4.110305 2.958609 5.907512 5.462472 4.814940 20 H 2.593554 3.138999 5.883790 5.008348 5.403506 21 H 2.588533 3.815471 6.974375 6.815511 5.696752 22 H 3.151951 3.382319 6.922357 6.879378 5.356081 23 H 0.976119 2.282425 9.313871 8.282700 8.526110 16 17 18 19 20 16 H 0.000000 17 H 4.292706 0.000000 18 H 2.404993 3.750408 0.000000 19 H 3.646482 2.586435 1.751290 0.000000 20 H 3.221816 3.798203 2.590968 3.051283 0.000000 21 H 5.323384 3.779064 4.174185 3.605763 2.331457 22 H 5.269236 3.021396 3.637181 2.490500 2.926358 23 H 6.071755 6.392731 4.408347 4.691378 3.487633 21 22 23 21 H 0.000000 22 H 1.635082 0.000000 23 H 3.473121 3.856610 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.755604 0.003780 -0.389318 2 6 0 3.067229 -1.195940 -0.574402 3 6 0 3.099343 1.091373 0.190580 4 6 0 1.732453 -1.302457 -0.180609 5 6 0 1.764611 0.980709 0.581216 6 6 0 -0.392463 -0.350574 0.800667 7 6 0 1.061218 -0.217792 0.400305 8 6 0 -1.366026 0.205134 -0.256412 9 6 0 -2.786970 -0.323014 -0.023440 10 7 0 -1.322680 1.671597 -0.287328 11 8 0 -3.627613 0.098171 -1.012356 12 8 0 -3.172334 -0.991632 0.909138 13 1 0 4.796143 0.089710 -0.690663 14 1 0 3.569386 -2.050935 -1.019536 15 1 0 3.628233 2.029061 0.340187 16 1 0 1.204365 -2.243717 -0.319840 17 1 0 1.257578 1.833621 1.021729 18 1 0 -0.637880 -1.402243 0.977097 19 1 0 -0.583610 0.168949 1.748738 20 1 0 -1.056366 -0.144847 -1.249322 21 1 0 -1.895584 2.021435 -1.052788 22 1 0 -1.722763 2.045769 0.572953 23 1 0 -4.511159 -0.247610 -0.783032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3869990 0.4428618 0.4113634 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.2201919564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785466633 A.U. after 11 cycles Convg = 0.5255D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002254366 RMS 0.000237990 Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.88D+00 RLast= 8.90D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00141 0.00315 0.00733 0.01349 0.01555 Eigenvalues --- 0.01904 0.01934 0.01957 0.01977 0.01998 Eigenvalues --- 0.02005 0.02007 0.02011 0.03975 0.04077 Eigenvalues --- 0.04305 0.04403 0.04988 0.05549 0.05642 Eigenvalues --- 0.06884 0.09551 0.12936 0.15876 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16036 Eigenvalues --- 0.17058 0.18273 0.19638 0.21970 0.22005 Eigenvalues --- 0.22478 0.23514 0.23750 0.25337 0.26798 Eigenvalues --- 0.29230 0.33309 0.34235 0.34296 0.34380 Eigenvalues --- 0.34493 0.36626 0.40141 0.40195 0.43342 Eigenvalues --- 0.43863 0.43900 0.43928 0.43937 0.43951 Eigenvalues --- 0.43990 0.44147 0.44470 0.44587 0.46117 Eigenvalues --- 0.65370 0.94092 1.018051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.34104 -1.50025 0.10359 0.07395 -0.01641 DIIS coeff's: -0.02855 0.02848 -0.00185 Cosine: 0.992 > 0.500 Length: 1.065 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04515612 RMS(Int)= 0.00051818 Iteration 2 RMS(Cart)= 0.00083063 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63713 -0.00009 -0.00013 -0.00019 -0.00032 2.63681 R2 2.63874 0.00001 0.00044 -0.00003 0.00041 2.63915 R3 2.05356 0.00014 -0.00147 0.00050 -0.00097 2.05259 R4 2.63754 0.00001 0.00029 0.00012 0.00041 2.63795 R5 2.05392 0.00013 -0.00156 0.00049 -0.00107 2.05285 R6 2.63639 -0.00007 0.00008 -0.00012 -0.00003 2.63636 R7 2.05396 0.00013 -0.00155 0.00052 -0.00102 2.05293 R8 2.64866 -0.00011 0.00002 -0.00023 -0.00021 2.64846 R9 2.05645 0.00012 -0.00173 0.00047 -0.00126 2.05519 R10 2.64824 0.00004 0.00088 0.00026 0.00114 2.64938 R11 2.05154 0.00008 -0.00203 0.00029 -0.00174 2.04980 R12 2.86037 0.00010 -0.00054 0.00045 -0.00009 2.86028 R13 2.91168 -0.00008 -0.00045 0.00075 0.00030 2.91198 R14 2.06782 0.00002 -0.00002 -0.00002 -0.00005 2.06777 R15 2.07464 0.00003 0.00024 -0.00000 0.00024 2.07488 R16 2.89831 -0.00044 -0.00352 -0.00017 -0.00370 2.89462 R17 2.77304 0.00043 -0.00009 0.00113 0.00104 2.77408 R18 2.07375 0.00003 -0.00009 -0.00013 -0.00022 2.07354 R19 2.57865 -0.00225 0.00178 -0.00054 0.00124 2.57990 R20 2.28747 0.00040 -0.00051 0.00030 -0.00021 2.28727 R21 1.92394 0.00003 -0.00012 0.00007 -0.00005 1.92389 R22 1.92729 0.00005 -0.00013 0.00004 -0.00009 1.92721 R23 1.84460 -0.00036 -0.00368 0.00011 -0.00357 1.84102 A1 2.08616 -0.00003 -0.00001 -0.00019 -0.00020 2.08596 A2 2.09847 0.00002 -0.00005 0.00019 0.00014 2.09861 A3 2.09855 0.00001 0.00006 -0.00000 0.00006 2.09861 A4 2.09431 -0.00000 -0.00015 0.00004 -0.00012 2.09419 A5 2.09751 0.00002 0.00009 0.00013 0.00022 2.09773 A6 2.09134 -0.00002 0.00007 -0.00017 -0.00010 2.09125 A7 2.09918 0.00004 0.00037 0.00031 0.00068 2.09986 A8 2.09488 -0.00001 -0.00013 -0.00014 -0.00027 2.09461 A9 2.08913 -0.00003 -0.00024 -0.00017 -0.00041 2.08872 A10 2.11282 0.00003 0.00027 0.00010 0.00036 2.11318 A11 2.08748 -0.00002 -0.00053 0.00013 -0.00040 2.08708 A12 2.08287 -0.00002 0.00028 -0.00024 0.00003 2.08290 A13 2.10818 -0.00003 -0.00049 -0.00022 -0.00070 2.10748 A14 2.09223 0.00002 -0.00008 0.00051 0.00043 2.09265 A15 2.08272 0.00000 0.00053 -0.00028 0.00025 2.08297 A16 1.97548 0.00012 0.00044 0.00111 0.00155 1.97702 A17 1.92022 -0.00005 -0.00021 -0.00085 -0.00106 1.91916 A18 1.93277 -0.00001 0.00098 -0.00001 0.00097 1.93374 A19 1.89182 -0.00003 -0.00096 0.00081 -0.00014 1.89167 A20 1.88786 -0.00003 0.00030 -0.00073 -0.00044 1.88742 A21 1.85097 -0.00002 -0.00065 -0.00041 -0.00106 1.84991 A22 2.06572 -0.00002 0.00002 -0.00004 -0.00002 2.06570 A23 2.09633 -0.00008 -0.00042 -0.00045 -0.00087 2.09546 A24 2.12107 0.00010 0.00038 0.00050 0.00089 2.12195 A25 1.93584 0.00006 0.00045 0.00107 0.00152 1.93735 A26 1.93501 0.00006 -0.00070 0.00063 -0.00007 1.93494 A27 1.90437 -0.00005 -0.00058 0.00009 -0.00049 1.90388 A28 1.95487 -0.00014 -0.00094 -0.00138 -0.00232 1.95255 A29 1.86403 0.00009 0.00106 0.00062 0.00168 1.86570 A30 1.86640 -0.00003 0.00078 -0.00108 -0.00029 1.86611 A31 1.93305 0.00034 0.00063 0.00017 0.00081 1.93386 A32 2.21703 -0.00002 0.00051 0.00078 0.00129 2.21832 A33 2.13258 -0.00032 -0.00116 -0.00097 -0.00213 2.13046 A34 1.92049 -0.00004 0.00089 -0.00055 0.00034 1.92083 A35 1.91482 -0.00010 -0.00040 -0.00012 -0.00052 1.91430 A36 1.86229 0.00002 0.00093 -0.00042 0.00051 1.86280 A37 1.85254 -0.00026 -0.00164 -0.00010 -0.00174 1.85080 D1 -0.00019 -0.00000 0.00043 -0.00052 -0.00009 -0.00028 D2 -3.13550 0.00000 -0.00073 0.00046 -0.00026 -3.13577 D3 3.13710 -0.00000 0.00072 -0.00041 0.00031 3.13741 D4 0.00178 0.00000 -0.00043 0.00057 0.00014 0.00192 D5 -0.00112 0.00000 0.00050 0.00006 0.00056 -0.00056 D6 3.13966 -0.00000 0.00084 -0.00037 0.00046 3.14012 D7 -3.13840 0.00000 0.00020 -0.00005 0.00015 -3.13825 D8 0.00238 -0.00000 0.00054 -0.00048 0.00006 0.00243 D9 0.00231 -0.00000 -0.00055 -0.00022 -0.00077 0.00154 D10 -3.13217 0.00001 -0.00252 0.00179 -0.00073 -3.13290 D11 3.13765 -0.00001 0.00060 -0.00120 -0.00060 3.13705 D12 0.00316 0.00000 -0.00137 0.00081 -0.00056 0.00260 D13 0.00033 0.00001 -0.00132 0.00115 -0.00017 0.00016 D14 -3.13023 0.00001 0.00281 -0.00050 0.00230 -3.12792 D15 -3.14045 0.00001 -0.00166 0.00159 -0.00007 -3.14052 D16 0.01218 0.00001 0.00247 -0.00007 0.00240 0.01458 D17 -0.00305 0.00001 -0.00025 0.00140 0.00115 -0.00190 D18 3.12576 0.00002 -0.00224 0.00320 0.00096 3.12672 D19 3.13145 -0.00000 0.00172 -0.00061 0.00111 3.13255 D20 -0.02292 0.00001 -0.00027 0.00119 0.00092 -0.02201 D21 0.00173 -0.00001 0.00118 -0.00186 -0.00068 0.00105 D22 -3.12689 -0.00002 0.00320 -0.00368 -0.00047 -3.12737 D23 3.13235 -0.00001 -0.00293 -0.00021 -0.00313 3.12921 D24 0.00372 -0.00002 -0.00090 -0.00202 -0.00293 0.00079 D25 -1.69668 -0.00012 -0.03919 -0.02797 -0.06716 -1.76384 D26 1.43172 -0.00011 -0.04125 -0.02612 -0.06736 1.36435 D27 0.42261 -0.00010 -0.04027 -0.02678 -0.06705 0.35556 D28 -2.73217 -0.00009 -0.04233 -0.02492 -0.06725 -2.79943 D29 2.46316 -0.00016 -0.04061 -0.02780 -0.06841 2.39475 D30 -0.69162 -0.00015 -0.04266 -0.02595 -0.06861 -0.76024 D31 2.83881 0.00004 -0.00376 -0.00527 -0.00902 2.82979 D32 -1.26100 -0.00004 -0.00516 -0.00581 -0.01097 -1.27197 D33 0.79011 -0.00007 -0.00496 -0.00670 -0.01166 0.77845 D34 0.70361 0.00004 -0.00309 -0.00550 -0.00859 0.69502 D35 2.88699 -0.00004 -0.00449 -0.00605 -0.01054 2.87645 D36 -1.34509 -0.00007 -0.00430 -0.00694 -0.01123 -1.35632 D37 -1.29601 0.00009 -0.00199 -0.00506 -0.00706 -1.30307 D38 0.88736 0.00000 -0.00339 -0.00561 -0.00900 0.87836 D39 2.93847 -0.00002 -0.00320 -0.00650 -0.00970 2.92877 D40 -3.07028 0.00009 0.00648 0.00486 0.01134 -3.05894 D41 0.10577 -0.00001 0.00661 0.00558 0.01218 0.11795 D42 1.04076 0.00006 0.00776 0.00425 0.01201 1.05277 D43 -2.06638 -0.00003 0.00788 0.00497 0.01285 -2.05353 D44 -0.99707 0.00011 0.00668 0.00592 0.01261 -0.98447 D45 2.17898 0.00002 0.00681 0.00664 0.01344 2.19242 D46 3.03924 0.00002 -0.00780 0.00005 -0.00775 3.03150 D47 -1.20011 -0.00004 -0.00637 -0.00086 -0.00723 -1.20734 D48 -1.07134 0.00004 -0.00843 0.00090 -0.00753 -1.07887 D49 0.97249 -0.00001 -0.00700 -0.00001 -0.00701 0.96548 D50 0.96507 0.00006 -0.00718 0.00024 -0.00694 0.95813 D51 3.00890 0.00000 -0.00575 -0.00066 -0.00642 3.00248 D52 -3.10877 -0.00004 0.00023 0.00075 0.00100 -3.10777 D53 0.00032 0.00005 0.00019 0.00011 0.00028 0.00061 Item Value Threshold Converged? Maximum Force 0.002254 0.002500 YES RMS Force 0.000238 0.001667 YES Maximum Displacement 0.162426 0.010000 NO RMS Displacement 0.045190 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395339 0.000000 3 C 1.396576 2.411962 0.000000 4 C 2.417178 1.395941 2.781137 0.000000 5 C 2.421466 2.788188 1.395099 2.407534 0.000000 6 C 4.330217 3.817527 3.827258 2.525942 2.545401 7 C 2.816804 2.435688 2.431450 1.401502 1.401991 8 C 5.130915 4.687080 4.552993 3.480223 3.301187 9 C 6.559742 5.959894 6.039836 4.646692 4.751224 10 N 5.362966 5.293705 4.468211 4.309157 3.247587 11 O 7.407889 6.857752 6.876195 5.632692 5.657134 12 O 7.119180 6.421327 6.644383 5.039704 5.323109 13 H 1.086184 2.157177 2.158288 3.403181 3.406161 14 H 2.156755 1.086319 3.399440 2.153345 3.874472 15 H 2.156008 3.398100 1.086365 3.867485 2.151081 16 H 3.399895 2.151819 3.868664 1.087558 3.394368 17 H 3.402684 3.872837 2.152115 3.391635 1.084707 18 H 4.808986 4.011784 4.566569 2.625606 3.416131 19 H 4.841755 4.525925 4.119533 3.337763 2.767702 20 H 4.887668 4.347769 4.525466 3.255753 3.491980 21 H 6.048560 5.981233 5.197448 5.047676 4.093114 22 H 5.950384 5.932887 4.937195 4.903701 3.642346 23 H 8.274558 7.657610 7.760917 6.382503 6.507764 6 7 8 9 10 6 C 0.000000 7 C 1.513593 0.000000 8 C 1.540955 2.551228 0.000000 9 C 2.532347 3.871505 1.531764 0.000000 10 N 2.478066 3.126888 1.467981 2.485294 0.000000 11 O 3.735891 4.905349 2.386519 1.365222 2.886931 12 O 2.857045 4.334890 2.459269 1.210369 3.449338 13 H 5.416394 3.902983 6.181882 7.621866 6.350358 14 H 4.678738 3.415410 5.518438 6.686513 6.246771 15 H 4.695074 3.411511 5.315783 6.814868 4.966376 16 H 2.716944 2.154245 3.606358 4.477264 4.722145 17 H 2.747822 2.152379 3.283184 4.662188 2.814366 18 H 1.094217 2.149182 2.153012 2.602258 3.392898 19 H 1.097978 2.162533 2.152605 2.873653 2.632486 20 H 2.164303 2.682243 1.097268 2.127752 2.072813 21 H 3.364962 3.987682 2.053410 2.711545 1.018078 22 H 2.753756 3.606593 2.050229 2.657770 1.019834 23 H 4.411578 5.692172 3.217527 1.883636 3.753210 11 12 13 14 15 11 O 0.000000 12 O 2.254631 0.000000 13 H 8.427115 8.199105 0.000000 14 H 7.552143 7.097888 2.488687 0.000000 15 H 7.583026 7.457261 2.487010 4.300028 0.000000 16 H 5.472320 4.725696 4.298077 2.473013 4.955014 17 H 5.507001 5.248368 4.299866 4.959133 2.473690 18 H 3.888486 2.569132 5.873960 4.686544 5.520339 19 H 4.116609 2.963145 5.908595 5.443959 4.837560 20 H 2.589014 3.142484 5.880585 5.069452 5.339816 21 H 2.595830 3.812383 6.986542 6.883502 5.636113 22 H 3.153530 3.368848 6.948678 6.922691 5.352219 23 H 0.974228 2.278796 9.307742 8.313819 8.484216 16 17 18 19 20 16 H 0.000000 17 H 4.291897 0.000000 18 H 2.379483 3.766181 0.000000 19 H 3.618239 2.628550 1.750674 0.000000 20 H 3.317255 3.708351 2.595077 3.050210 0.000000 21 H 5.401278 3.674730 4.174368 3.604114 2.329470 22 H 5.309631 2.987269 3.635496 2.491330 2.925921 23 H 6.117261 6.339736 4.401915 4.695465 3.482530 21 22 23 21 H 0.000000 22 H 1.635337 0.000000 23 H 3.476523 3.852114 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.757391 0.023513 -0.388550 2 6 0 3.091210 -1.191370 -0.553579 3 6 0 3.078371 1.110850 0.165576 4 6 0 1.755853 -1.313212 -0.165473 5 6 0 1.743534 0.985144 0.551207 6 6 0 -0.390886 -0.381763 0.785473 7 6 0 1.062316 -0.229633 0.390470 8 6 0 -1.367730 0.219463 -0.243529 9 6 0 -2.783697 -0.328859 -0.041833 10 7 0 -1.337682 1.686427 -0.197879 11 8 0 -3.622981 0.124828 -1.018358 12 8 0 -3.170702 -1.037337 0.859986 13 1 0 4.797558 0.121788 -0.685517 14 1 0 3.610392 -2.045791 -0.978434 15 1 0 3.589632 2.060063 0.298973 16 1 0 1.245438 -2.265501 -0.289588 17 1 0 1.218863 1.837586 0.969120 18 1 0 -0.634033 -1.440812 0.914329 19 1 0 -0.582577 0.092970 1.756781 20 1 0 -1.052330 -0.075172 -1.252345 21 1 0 -1.906406 2.070847 -0.949714 22 1 0 -1.749002 2.011335 0.676942 23 1 0 -4.502472 -0.237027 -0.806989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3820211 0.4441072 0.4099776 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.2409766165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785506152 A.U. after 12 cycles Convg = 0.6530D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002471082 RMS 0.000312139 Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.72D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00100 0.00322 0.00733 0.01348 0.01574 Eigenvalues --- 0.01903 0.01933 0.01959 0.01979 0.01999 Eigenvalues --- 0.02006 0.02008 0.02011 0.03975 0.04082 Eigenvalues --- 0.04283 0.04411 0.05009 0.05403 0.05642 Eigenvalues --- 0.06929 0.09582 0.12964 0.15866 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16075 Eigenvalues --- 0.16752 0.18250 0.19631 0.21972 0.22001 Eigenvalues --- 0.22254 0.23355 0.23613 0.25371 0.26508 Eigenvalues --- 0.29411 0.33151 0.34111 0.34295 0.34345 Eigenvalues --- 0.34462 0.37175 0.40134 0.40192 0.43357 Eigenvalues --- 0.43867 0.43904 0.43928 0.43937 0.43954 Eigenvalues --- 0.43992 0.44180 0.44473 0.44614 0.47604 Eigenvalues --- 0.59276 0.96059 1.176421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.11921 -1.70147 0.12303 0.33975 0.15029 DIIS coeff's: -0.03580 0.00682 0.00932 -0.01114 Cosine: 0.951 > 0.500 Length: 1.874 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03899676 RMS(Int)= 0.00038804 Iteration 2 RMS(Cart)= 0.00064316 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63681 -0.00010 -0.00050 0.00011 -0.00039 2.63642 R2 2.63915 -0.00005 0.00011 0.00009 0.00020 2.63935 R3 2.05259 0.00050 0.00071 -0.00031 0.00041 2.05299 R4 2.63795 -0.00004 0.00013 0.00006 0.00019 2.63814 R5 2.05285 0.00051 0.00065 -0.00026 0.00039 2.05323 R6 2.63636 -0.00008 -0.00031 0.00017 -0.00014 2.63621 R7 2.05293 0.00052 0.00067 -0.00022 0.00045 2.05338 R8 2.64846 -0.00007 -0.00054 0.00036 -0.00018 2.64828 R9 2.05519 0.00052 0.00055 -0.00029 0.00027 2.05545 R10 2.64938 0.00002 0.00044 0.00055 0.00100 2.65038 R11 2.04980 0.00048 0.00023 -0.00034 -0.00012 2.04968 R12 2.86028 0.00034 0.00066 0.00040 0.00106 2.86133 R13 2.91198 0.00001 0.00008 -0.00061 -0.00052 2.91146 R14 2.06777 -0.00001 0.00009 -0.00020 -0.00011 2.06766 R15 2.07488 0.00006 0.00026 0.00012 0.00037 2.07525 R16 2.89462 0.00018 -0.00314 0.00071 -0.00243 2.89219 R17 2.77408 0.00052 0.00297 -0.00008 0.00289 2.77697 R18 2.07354 0.00002 0.00011 -0.00022 -0.00012 2.07342 R19 2.57990 -0.00247 -0.00383 -0.00090 -0.00473 2.57517 R20 2.28727 0.00068 0.00136 -0.00028 0.00109 2.28835 R21 1.92389 0.00008 0.00018 0.00009 0.00027 1.92416 R22 1.92721 0.00012 0.00020 0.00016 0.00036 1.92757 R23 1.84102 0.00138 -0.00116 0.00076 -0.00040 1.84063 A1 2.08596 -0.00003 -0.00032 0.00002 -0.00030 2.08567 A2 2.09861 0.00002 0.00022 0.00002 0.00024 2.09885 A3 2.09861 0.00001 0.00010 -0.00004 0.00006 2.09866 A4 2.09419 0.00000 -0.00007 0.00000 -0.00006 2.09413 A5 2.09773 0.00002 0.00029 0.00004 0.00033 2.09806 A6 2.09125 -0.00002 -0.00023 -0.00003 -0.00026 2.09099 A7 2.09986 0.00005 0.00055 0.00017 0.00073 2.10058 A8 2.09461 -0.00002 -0.00017 -0.00008 -0.00025 2.09436 A9 2.08872 -0.00003 -0.00039 -0.00009 -0.00048 2.08824 A10 2.11318 0.00005 0.00039 0.00006 0.00045 2.11363 A11 2.08708 0.00000 -0.00029 0.00001 -0.00028 2.08680 A12 2.08290 -0.00005 -0.00010 -0.00006 -0.00016 2.08274 A13 2.10748 -0.00002 -0.00039 -0.00020 -0.00059 2.10688 A14 2.09265 0.00006 0.00024 0.00060 0.00084 2.09349 A15 2.08297 -0.00004 0.00014 -0.00043 -0.00029 2.08269 A16 1.97702 0.00043 0.00214 0.00158 0.00372 1.98074 A17 1.91916 -0.00019 -0.00152 -0.00062 -0.00214 1.91701 A18 1.93374 -0.00007 0.00117 -0.00063 0.00053 1.93427 A19 1.89167 -0.00012 -0.00069 -0.00048 -0.00117 1.89050 A20 1.88742 -0.00009 0.00036 -0.00022 0.00014 1.88756 A21 1.84991 0.00004 -0.00172 0.00030 -0.00142 1.84849 A22 2.06570 -0.00005 -0.00017 -0.00005 -0.00022 2.06548 A23 2.09546 -0.00016 -0.00088 -0.00048 -0.00136 2.09410 A24 2.12195 0.00021 0.00107 0.00055 0.00162 2.12357 A25 1.93735 -0.00012 0.00134 -0.00097 0.00037 1.93772 A26 1.93494 0.00026 0.00053 0.00014 0.00068 1.93563 A27 1.90388 0.00001 -0.00040 0.00147 0.00106 1.90494 A28 1.95255 -0.00017 -0.00230 -0.00104 -0.00334 1.94921 A29 1.86570 0.00008 0.00209 -0.00019 0.00190 1.86761 A30 1.86611 -0.00006 -0.00127 0.00071 -0.00057 1.86554 A31 1.93386 0.00012 0.00263 -0.00117 0.00146 1.93532 A32 2.21832 -0.00031 -0.00108 -0.00026 -0.00133 2.21699 A33 2.13046 0.00018 -0.00156 0.00141 -0.00015 2.13030 A34 1.92083 -0.00011 -0.00045 -0.00152 -0.00197 1.91886 A35 1.91430 -0.00000 -0.00157 0.00045 -0.00113 1.91317 A36 1.86280 -0.00001 -0.00071 0.00006 -0.00066 1.86215 A37 1.85080 -0.00000 -0.00141 0.00045 -0.00097 1.84983 D1 -0.00028 0.00001 -0.00008 0.00051 0.00043 0.00015 D2 -3.13577 0.00000 0.00044 -0.00138 -0.00095 -3.13672 D3 3.13741 -0.00000 -0.00028 0.00110 0.00082 3.13823 D4 0.00192 -0.00001 0.00024 -0.00080 -0.00056 0.00136 D5 -0.00056 -0.00001 -0.00000 0.00035 0.00035 -0.00021 D6 3.14012 -0.00001 -0.00033 0.00053 0.00020 3.14033 D7 -3.13825 -0.00000 0.00020 -0.00024 -0.00004 -3.13829 D8 0.00243 -0.00000 -0.00013 -0.00006 -0.00019 0.00225 D9 0.00154 0.00001 -0.00007 -0.00035 -0.00042 0.00112 D10 -3.13290 0.00000 0.00058 -0.00197 -0.00139 -3.13430 D11 3.13705 0.00001 -0.00058 0.00154 0.00095 3.13800 D12 0.00260 0.00001 0.00006 -0.00008 -0.00002 0.00259 D13 0.00016 -0.00000 0.00024 -0.00138 -0.00115 -0.00098 D14 -3.12792 -0.00001 0.00073 0.00150 0.00223 -3.12569 D15 -3.14052 0.00000 0.00057 -0.00157 -0.00100 -3.14152 D16 0.01458 -0.00000 0.00106 0.00132 0.00237 0.01695 D17 -0.00190 -0.00002 0.00030 -0.00066 -0.00036 -0.00226 D18 3.12672 0.00004 0.00229 0.00126 0.00355 3.13027 D19 3.13255 -0.00001 -0.00035 0.00096 0.00061 3.13317 D20 -0.02201 0.00005 0.00164 0.00288 0.00452 -0.01749 D21 0.00105 0.00002 -0.00038 0.00152 0.00114 0.00219 D22 -3.12737 -0.00004 -0.00238 -0.00042 -0.00281 -3.13018 D23 3.12921 0.00002 -0.00087 -0.00134 -0.00221 3.12700 D24 0.00079 -0.00004 -0.00287 -0.00329 -0.00616 -0.00536 D25 -1.76384 -0.00004 -0.04055 -0.01597 -0.05652 -1.82036 D26 1.36435 0.00002 -0.03851 -0.01399 -0.05249 1.31186 D27 0.35556 -0.00005 -0.04107 -0.01595 -0.05702 0.29854 D28 -2.79943 0.00001 -0.03902 -0.01398 -0.05300 -2.85243 D29 2.39475 -0.00017 -0.04341 -0.01634 -0.05975 2.33500 D30 -0.76024 -0.00011 -0.04136 -0.01436 -0.05573 -0.81597 D31 2.82979 -0.00004 -0.01102 -0.00155 -0.01256 2.81723 D32 -1.27197 -0.00016 -0.01263 -0.00350 -0.01613 -1.28810 D33 0.77845 -0.00007 -0.01412 -0.00165 -0.01577 0.76268 D34 0.69502 0.00002 -0.01000 -0.00146 -0.01146 0.68356 D35 2.87645 -0.00010 -0.01161 -0.00341 -0.01502 2.86143 D36 -1.35632 -0.00002 -0.01310 -0.00156 -0.01466 -1.37098 D37 -1.30307 0.00009 -0.00782 -0.00145 -0.00927 -1.31234 D38 0.87836 -0.00003 -0.00943 -0.00340 -0.01283 0.86553 D39 2.92877 0.00005 -0.01092 -0.00155 -0.01247 2.91630 D40 -3.05894 0.00010 0.00739 0.00296 0.01035 -3.04859 D41 0.11795 0.00006 0.00758 0.00372 0.01129 0.12924 D42 1.05277 -0.00002 0.00738 0.00427 0.01165 1.06442 D43 -2.05353 -0.00006 0.00756 0.00502 0.01259 -2.04094 D44 -0.98447 0.00010 0.00891 0.00409 0.01300 -0.97147 D45 2.19242 0.00005 0.00910 0.00484 0.01394 2.20636 D46 3.03150 0.00015 0.00170 0.00576 0.00746 3.03896 D47 -1.20734 0.00006 -0.00036 0.00521 0.00484 -1.20250 D48 -1.07887 0.00006 0.00215 0.00384 0.00599 -1.07287 D49 0.96548 -0.00002 0.00009 0.00329 0.00337 0.96886 D50 0.95813 0.00003 0.00265 0.00348 0.00614 0.96427 D51 3.00248 -0.00005 0.00059 0.00293 0.00352 3.00600 D52 -3.10777 -0.00001 0.00025 0.00113 0.00139 -3.10637 D53 0.00061 0.00003 0.00010 0.00039 0.00048 0.00109 Item Value Threshold Converged? Maximum Force 0.002471 0.002500 YES RMS Force 0.000312 0.001667 YES Maximum Displacement 0.140257 0.010000 NO RMS Displacement 0.039004 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395131 0.000000 3 C 1.396684 2.411668 0.000000 4 C 2.417042 1.396043 2.780595 0.000000 5 C 2.421998 2.788672 1.395024 2.407749 0.000000 6 C 4.331187 3.817622 3.828619 2.525360 2.547499 7 C 2.817212 2.436002 2.431434 1.401407 1.402520 8 C 5.139343 4.712834 4.541418 3.509697 3.280790 9 C 6.561521 5.972662 6.029765 4.661438 4.737671 10 N 5.392081 5.339515 4.471266 4.352490 3.235564 11 O 7.410272 6.878908 6.858042 5.655767 5.633348 12 O 7.116865 6.419576 6.641508 5.038235 5.320858 13 H 1.086398 2.157313 2.158598 3.403376 3.406755 14 H 2.156936 1.086523 3.399547 2.153449 3.875160 15 H 2.156150 3.397967 1.086601 3.867180 2.150913 16 H 3.399773 2.151854 3.868269 1.087699 3.394744 17 H 3.403339 3.873240 2.152507 3.391660 1.084645 18 H 4.805869 4.002324 4.569431 2.613597 3.422458 19 H 4.842703 4.514690 4.133404 3.322188 2.788223 20 H 4.891158 4.386124 4.493748 3.303657 3.449117 21 H 6.083409 6.039565 5.196761 5.101734 4.074630 22 H 5.978890 5.965791 4.953749 4.930968 3.648529 23 H 8.274056 7.671937 7.744491 6.398222 6.487595 6 7 8 9 10 6 C 0.000000 7 C 1.514152 0.000000 8 C 1.540677 2.554576 0.000000 9 C 2.531384 3.870871 1.530480 0.000000 10 N 2.479662 3.141676 1.469511 2.482667 0.000000 11 O 3.732981 4.903193 2.384623 1.362720 2.889415 12 O 2.855650 4.332855 2.457785 1.210944 3.442363 13 H 5.417578 3.903607 6.191026 7.624129 6.381487 14 H 4.678317 3.415705 5.553293 6.705760 6.302847 15 H 4.696945 3.411691 5.294417 6.798615 4.955229 16 H 2.715408 2.154176 3.651124 4.503445 4.775641 17 H 2.750301 2.152627 3.239123 4.635674 2.760147 18 H 1.094158 2.148074 2.151858 2.596401 3.392169 19 H 1.098176 2.163558 2.152608 2.877759 2.628719 20 H 2.164799 2.681696 1.097206 2.128027 2.073667 21 H 3.365823 4.002940 2.053520 2.704359 1.018221 22 H 2.752520 3.619742 2.050946 2.655240 1.020024 23 H 4.407643 5.688430 3.214838 1.880659 3.752567 11 12 13 14 15 11 O 0.000000 12 O 2.252802 0.000000 13 H 8.430415 8.196849 0.000000 14 H 7.585346 7.096089 2.489221 0.000000 15 H 7.553399 7.454306 2.487168 4.300320 0.000000 16 H 5.513644 4.724907 4.298264 2.472778 4.954855 17 H 5.461393 5.245499 4.300617 4.959738 2.474049 18 H 3.879330 2.562373 5.870842 4.673421 5.526168 19 H 4.120292 2.965988 5.909720 5.426843 4.858399 20 H 2.584040 3.146294 5.884625 5.126205 5.290800 21 H 2.594376 3.801005 7.024767 6.957791 5.615892 22 H 3.160595 3.357587 6.979779 6.960345 5.363559 23 H 0.974019 2.275502 9.307947 8.337883 8.458731 16 17 18 19 20 16 H 0.000000 17 H 4.292052 0.000000 18 H 2.358931 3.777809 0.000000 19 H 3.592167 2.666695 1.749849 0.000000 20 H 3.398383 3.632713 2.600625 3.049788 0.000000 21 H 5.471259 3.607311 4.172489 3.600000 2.330949 22 H 5.338424 2.972181 3.628552 2.485154 2.926484 23 H 6.147676 6.303006 4.390740 4.698540 3.479058 21 22 23 21 H 0.000000 22 H 1.635205 0.000000 23 H 3.471138 3.854700 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.761728 0.034909 -0.386311 2 6 0 3.111045 -1.190772 -0.530216 3 6 0 3.065803 1.125371 0.140287 4 6 0 1.774265 -1.320012 -0.149096 5 6 0 1.730037 0.992486 0.519973 6 6 0 -0.389529 -0.398325 0.770649 7 6 0 1.063854 -0.233666 0.379212 8 6 0 -1.371504 0.233976 -0.234143 9 6 0 -2.781045 -0.335317 -0.056748 10 7 0 -1.360404 1.699511 -0.126685 11 8 0 -3.620646 0.137122 -1.020531 12 8 0 -3.163341 -1.075098 0.822432 13 1 0 4.802830 0.139587 -0.678563 14 1 0 3.642684 -2.047845 -0.934342 15 1 0 3.565008 2.083428 0.257004 16 1 0 1.275635 -2.280542 -0.257907 17 1 0 1.191596 1.847458 0.914383 18 1 0 -0.630614 -1.461456 0.864530 19 1 0 -0.580114 0.041965 1.758481 20 1 0 -1.051585 -0.013257 -1.254138 21 1 0 -1.938705 2.105872 -0.859632 22 1 0 -1.773699 1.980828 0.762414 23 1 0 -4.496235 -0.240710 -0.822288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3773358 0.4447448 0.4084726 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.1429459038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785536382 A.U. after 12 cycles Convg = 0.7853D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001649517 RMS 0.000215807 Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.54D+01 RLast= 1.47D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00106 0.00319 0.00686 0.01349 0.01558 Eigenvalues --- 0.01899 0.01935 0.01964 0.01983 0.01999 Eigenvalues --- 0.02007 0.02009 0.02012 0.03976 0.04048 Eigenvalues --- 0.04279 0.04365 0.05026 0.05349 0.05627 Eigenvalues --- 0.06950 0.09615 0.12989 0.15794 0.15966 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16048 Eigenvalues --- 0.16988 0.18151 0.19648 0.21768 0.21986 Eigenvalues --- 0.22061 0.22722 0.23545 0.25094 0.26583 Eigenvalues --- 0.29359 0.33478 0.34080 0.34293 0.34337 Eigenvalues --- 0.34456 0.38674 0.40148 0.40210 0.43373 Eigenvalues --- 0.43874 0.43905 0.43925 0.43936 0.43938 Eigenvalues --- 0.43994 0.44163 0.44473 0.44638 0.48564 Eigenvalues --- 0.50009 0.88564 1.040221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.58423 -0.82294 -0.58789 1.04246 -0.15667 DIIS coeff's: -0.06279 0.01942 -0.03465 0.01838 0.00045 Cosine: 0.853 > 0.500 Length: 1.812 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00524087 RMS(Int)= 0.00002232 Iteration 2 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63642 -0.00003 0.00001 -0.00006 -0.00006 2.63636 R2 2.63935 -0.00007 -0.00020 0.00000 -0.00020 2.63915 R3 2.05299 0.00036 0.00113 -0.00012 0.00101 2.05401 R4 2.63814 -0.00003 -0.00011 -0.00002 -0.00013 2.63801 R5 2.05323 0.00038 0.00120 -0.00012 0.00108 2.05431 R6 2.63621 -0.00005 -0.00003 -0.00013 -0.00016 2.63605 R7 2.05338 0.00038 0.00122 -0.00012 0.00110 2.05447 R8 2.64828 -0.00002 0.00006 -0.00009 -0.00003 2.64824 R9 2.05545 0.00038 0.00127 -0.00017 0.00110 2.05655 R10 2.65038 -0.00006 -0.00009 -0.00011 -0.00020 2.65018 R11 2.04968 0.00040 0.00131 -0.00008 0.00123 2.05091 R12 2.86133 0.00022 0.00077 0.00010 0.00087 2.86221 R13 2.91146 0.00008 0.00013 -0.00055 -0.00041 2.91104 R14 2.06766 -0.00002 -0.00009 -0.00001 -0.00010 2.06756 R15 2.07525 0.00003 0.00000 0.00011 0.00011 2.07536 R16 2.89219 0.00073 0.00179 0.00083 0.00262 2.89481 R17 2.77697 0.00020 0.00101 -0.00001 0.00100 2.77798 R18 2.07342 -0.00001 -0.00007 0.00005 -0.00002 2.07339 R19 2.57517 -0.00081 -0.00280 -0.00010 -0.00289 2.57227 R20 2.28835 0.00030 0.00081 -0.00025 0.00056 2.28891 R21 1.92416 0.00008 0.00023 0.00006 0.00029 1.92445 R22 1.92757 0.00006 0.00026 -0.00001 0.00025 1.92782 R23 1.84063 0.00165 0.00283 0.00026 0.00309 1.84372 A1 2.08567 -0.00001 -0.00007 -0.00000 -0.00007 2.08559 A2 2.09885 0.00001 0.00012 -0.00003 0.00009 2.09894 A3 2.09866 0.00000 -0.00005 0.00003 -0.00002 2.09864 A4 2.09413 0.00000 0.00008 -0.00003 0.00005 2.09418 A5 2.09806 -0.00000 0.00006 -0.00007 -0.00001 2.09805 A6 2.09099 -0.00000 -0.00014 0.00010 -0.00004 2.09095 A7 2.10058 0.00001 0.00004 -0.00002 0.00002 2.10060 A8 2.09436 -0.00000 -0.00003 0.00005 0.00002 2.09439 A9 2.08824 -0.00001 -0.00002 -0.00003 -0.00004 2.08819 A10 2.11363 0.00000 -0.00004 0.00003 -0.00000 2.11362 A11 2.08680 0.00002 0.00025 -0.00008 0.00017 2.08696 A12 2.08274 -0.00003 -0.00022 0.00006 -0.00016 2.08258 A13 2.10688 0.00002 0.00005 0.00006 0.00011 2.10699 A14 2.09349 0.00005 0.00050 0.00004 0.00055 2.09404 A15 2.08269 -0.00007 -0.00055 -0.00008 -0.00063 2.08206 A16 1.98074 0.00029 0.00123 0.00078 0.00201 1.98275 A17 1.91701 -0.00015 -0.00061 -0.00036 -0.00098 1.91603 A18 1.93427 -0.00007 -0.00095 0.00026 -0.00069 1.93359 A19 1.89050 -0.00005 0.00054 -0.00083 -0.00029 1.89022 A20 1.88756 -0.00008 -0.00029 0.00032 0.00003 1.88759 A21 1.84849 0.00004 0.00004 -0.00025 -0.00021 1.84828 A22 2.06548 -0.00002 -0.00007 -0.00003 -0.00010 2.06538 A23 2.09410 -0.00003 -0.00030 0.00019 -0.00011 2.09398 A24 2.12357 0.00005 0.00039 -0.00016 0.00023 2.12381 A25 1.93772 -0.00008 0.00005 -0.00064 -0.00059 1.93713 A26 1.93563 0.00018 0.00050 0.00050 0.00100 1.93662 A27 1.90494 0.00001 0.00116 -0.00016 0.00100 1.90595 A28 1.94921 -0.00009 -0.00088 0.00013 -0.00075 1.94846 A29 1.86761 0.00003 -0.00019 0.00023 0.00005 1.86765 A30 1.86554 -0.00006 -0.00064 -0.00006 -0.00069 1.86485 A31 1.93532 -0.00001 -0.00008 0.00024 0.00017 1.93549 A32 2.21699 -0.00020 -0.00126 -0.00008 -0.00134 2.21565 A33 2.13030 0.00022 0.00133 -0.00017 0.00116 2.13146 A34 1.91886 0.00004 -0.00156 0.00121 -0.00035 1.91851 A35 1.91317 -0.00002 -0.00003 -0.00057 -0.00061 1.91257 A36 1.86215 -0.00002 -0.00077 0.00047 -0.00031 1.86184 A37 1.84983 0.00031 0.00188 0.00028 0.00216 1.85199 D1 0.00015 -0.00001 -0.00004 -0.00029 -0.00033 -0.00019 D2 -3.13672 0.00001 -0.00034 0.00037 0.00003 -3.13669 D3 3.13823 -0.00001 0.00017 -0.00086 -0.00069 3.13754 D4 0.00136 -0.00000 -0.00013 -0.00019 -0.00033 0.00103 D5 -0.00021 -0.00001 -0.00002 -0.00011 -0.00012 -0.00034 D6 3.14033 -0.00002 -0.00023 -0.00047 -0.00069 3.13963 D7 -3.13829 0.00000 -0.00023 0.00046 0.00023 -3.13806 D8 0.00225 -0.00001 -0.00043 0.00009 -0.00034 0.00191 D9 0.00112 0.00001 0.00002 0.00059 0.00061 0.00173 D10 -3.13430 0.00001 0.00057 -0.00026 0.00031 -3.13399 D11 3.13800 -0.00000 0.00032 -0.00007 0.00025 3.13825 D12 0.00259 0.00000 0.00087 -0.00092 -0.00005 0.00254 D13 -0.00098 0.00001 0.00010 0.00022 0.00031 -0.00067 D14 -3.12569 -0.00003 -0.00055 -0.00115 -0.00170 -3.12739 D15 -3.14152 0.00002 0.00030 0.00058 0.00088 -3.14064 D16 0.01695 -0.00002 -0.00035 -0.00078 -0.00113 0.01582 D17 -0.00226 -0.00000 0.00006 -0.00048 -0.00042 -0.00268 D18 3.13027 0.00003 0.00265 -0.00033 0.00231 3.13258 D19 3.13317 -0.00001 -0.00049 0.00037 -0.00012 3.13305 D20 -0.01749 0.00003 0.00210 0.00052 0.00262 -0.01487 D21 0.00219 -0.00001 -0.00012 0.00007 -0.00004 0.00215 D22 -3.13018 -0.00004 -0.00275 -0.00008 -0.00282 -3.13300 D23 3.12700 0.00004 0.00054 0.00143 0.00197 3.12897 D24 -0.00536 0.00000 -0.00210 0.00128 -0.00082 -0.00618 D25 -1.82036 -0.00001 0.00258 -0.00282 -0.00025 -1.82060 D26 1.31186 0.00002 0.00525 -0.00267 0.00258 1.31444 D27 0.29854 0.00002 0.00367 -0.00362 0.00005 0.29858 D28 -2.85243 0.00005 0.00634 -0.00347 0.00287 -2.84956 D29 2.33500 -0.00007 0.00278 -0.00399 -0.00121 2.33379 D30 -0.81597 -0.00003 0.00545 -0.00384 0.00161 -0.81435 D31 2.81723 -0.00002 0.00143 0.00189 0.00333 2.82055 D32 -1.28810 -0.00006 0.00069 0.00196 0.00265 -1.28544 D33 0.76268 -0.00002 0.00092 0.00209 0.00301 0.76569 D34 0.68356 0.00001 0.00102 0.00244 0.00345 0.68701 D35 2.86143 -0.00003 0.00027 0.00250 0.00278 2.86420 D36 -1.37098 0.00001 0.00050 0.00263 0.00313 -1.36785 D37 -1.31234 0.00003 0.00084 0.00300 0.00383 -1.30850 D38 0.86553 -0.00001 0.00010 0.00306 0.00316 0.86869 D39 2.91630 0.00003 0.00032 0.00319 0.00351 2.91982 D40 -3.04859 0.00007 -0.00002 0.00326 0.00324 -3.04534 D41 0.12924 0.00007 -0.00008 0.00368 0.00360 0.13284 D42 1.06442 -0.00003 -0.00006 0.00299 0.00294 1.06736 D43 -2.04094 -0.00003 -0.00012 0.00342 0.00329 -2.03765 D44 -0.97147 0.00006 0.00130 0.00285 0.00415 -0.96731 D45 2.20636 0.00006 0.00124 0.00327 0.00451 2.21087 D46 3.03896 0.00008 0.00892 0.00295 0.01187 3.05083 D47 -1.20250 0.00007 0.00704 0.00389 0.01094 -1.19156 D48 -1.07287 0.00005 0.00871 0.00258 0.01129 -1.06158 D49 0.96886 0.00004 0.00683 0.00352 0.01036 0.97921 D50 0.96427 0.00000 0.00763 0.00290 0.01052 0.97479 D51 3.00600 -0.00001 0.00575 0.00384 0.00959 3.01559 D52 -3.10637 0.00003 0.00034 0.00075 0.00110 -3.10527 D53 0.00109 0.00002 0.00037 0.00035 0.00071 0.00179 Item Value Threshold Converged? Maximum Force 0.001650 0.002500 YES RMS Force 0.000216 0.001667 YES Maximum Displacement 0.018707 0.010000 NO RMS Displacement 0.005239 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 1.396577 2.411499 0.000000 4 C 2.416989 1.395974 2.780449 0.000000 5 C 2.421844 2.788443 1.394939 2.407571 0.000000 6 C 4.331627 3.817933 3.829068 2.525668 2.547982 7 C 2.817174 2.435924 2.431345 1.401389 1.402415 8 C 5.143734 4.715972 4.546067 3.511612 3.284517 9 C 6.567075 5.977615 6.034752 4.665236 4.741336 10 N 5.396190 5.342129 4.476174 4.354039 3.239816 11 O 7.416746 6.883222 6.864790 5.657831 5.638095 12 O 7.119655 6.423405 6.642622 5.041777 5.320925 13 H 1.086935 2.157786 2.158935 3.403848 3.407095 14 H 2.157374 1.087092 3.399917 2.153835 3.875499 15 H 2.156549 3.398373 1.087180 3.867612 2.151289 16 H 3.400322 2.152374 3.868703 1.088280 3.395063 17 H 3.404011 3.873678 2.153302 3.391887 1.085296 18 H 4.804897 4.001358 4.568579 2.612891 3.421935 19 H 4.841613 4.513838 4.132349 3.321789 2.787687 20 H 4.900436 4.393063 4.503369 3.308157 3.456768 21 H 6.097488 6.050360 5.211482 5.109053 4.086210 22 H 5.972301 5.959785 4.946626 4.925427 3.641021 23 H 8.282661 7.679109 7.752720 6.403448 6.493862 6 7 8 9 10 6 C 0.000000 7 C 1.514614 0.000000 8 C 1.540458 2.556458 0.000000 9 C 2.531829 3.873673 1.531868 0.000000 10 N 2.480761 3.143534 1.470042 2.483630 0.000000 11 O 3.731910 4.905023 2.384710 1.361188 2.891079 12 O 2.855054 4.334083 2.458511 1.211241 3.441811 13 H 5.418555 3.904104 6.196380 7.630802 6.386523 14 H 4.679027 3.416148 5.556572 6.711260 6.305588 15 H 4.697831 3.412102 5.300053 6.804303 4.961354 16 H 2.715570 2.154540 3.651455 4.506128 4.776001 17 H 2.750375 2.152680 3.242777 4.638338 2.765316 18 H 1.094107 2.147730 2.151415 2.597211 3.393234 19 H 1.098234 2.163516 2.152480 2.876062 2.631295 20 H 2.165338 2.686156 1.097193 2.129259 2.073598 21 H 3.367074 4.009675 2.053864 2.699740 1.018376 22 H 2.748314 3.613230 2.051098 2.659737 1.020159 23 H 4.409364 5.692817 3.217575 1.881971 3.755429 11 12 13 14 15 11 O 0.000000 12 O 2.252412 0.000000 13 H 8.438516 8.200516 0.000000 14 H 7.589764 7.101240 2.489822 0.000000 15 H 7.561948 7.455215 2.487625 4.301195 0.000000 16 H 5.513166 4.729236 4.299290 2.473400 4.955867 17 H 5.466326 5.243368 4.301774 4.960743 2.475043 18 H 3.877270 2.564255 5.870310 4.672784 5.525774 19 H 4.118587 2.960755 5.908966 5.426467 4.857497 20 H 2.582866 3.148319 5.895166 5.132815 5.301804 21 H 2.590794 3.794353 7.040779 6.968640 5.632791 22 H 3.169800 3.358542 6.973795 6.955274 5.356741 23 H 0.975655 2.277733 9.318135 8.345487 8.468269 16 17 18 19 20 16 H 0.000000 17 H 4.292573 0.000000 18 H 2.358204 3.777160 0.000000 19 H 3.592148 2.665398 1.749714 0.000000 20 H 3.399564 3.640255 2.599686 3.050479 0.000000 21 H 5.475473 3.618976 4.172470 3.600299 2.334331 22 H 5.334026 2.963695 3.626727 2.480794 2.926749 23 H 6.150971 6.308668 4.392168 4.698588 3.480847 21 22 23 21 H 0.000000 22 H 1.635252 0.000000 23 H 3.466728 3.865141 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764682 0.034131 -0.382506 2 6 0 3.113182 -1.190740 -0.529292 3 6 0 3.068405 1.124656 0.143214 4 6 0 1.775441 -1.319165 -0.151537 5 6 0 1.731536 0.992723 0.519019 6 6 0 -0.389496 -0.397355 0.766240 7 6 0 1.064562 -0.232569 0.375580 8 6 0 -1.373147 0.233387 -0.237556 9 6 0 -2.783796 -0.335103 -0.054500 10 7 0 -1.362003 1.699741 -0.134090 11 8 0 -3.624119 0.131524 -1.018320 12 8 0 -3.163487 -1.069800 0.830462 13 1 0 4.807272 0.138103 -0.671682 14 1 0 3.645345 -2.048415 -0.932982 15 1 0 3.568612 2.082486 0.262865 16 1 0 1.275860 -2.279633 -0.262323 17 1 0 1.192489 1.847614 0.914565 18 1 0 -0.629376 -1.460681 0.860407 19 1 0 -0.579876 0.042647 1.754305 20 1 0 -1.056633 -0.015809 -1.258121 21 1 0 -1.951048 2.103336 -0.860194 22 1 0 -1.764090 1.982494 0.759835 23 1 0 -4.501893 -0.243906 -0.817154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3803291 0.4441090 0.4080227 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.9881507206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RB+HF-LYP) = -554.785545806 A.U. after 9 cycles Convg = 0.6831D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000153493 RMS 0.000030560 Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.36D+00 RLast= 3.12D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00088 0.00335 0.00631 0.01269 0.01559 Eigenvalues --- 0.01898 0.01939 0.01962 0.01982 0.02000 Eigenvalues --- 0.02007 0.02010 0.02013 0.03961 0.04060 Eigenvalues --- 0.04313 0.04377 0.04993 0.05422 0.05621 Eigenvalues --- 0.06922 0.09608 0.13032 0.15760 0.15976 Eigenvalues --- 0.15998 0.16000 0.16001 0.16014 0.16101 Eigenvalues --- 0.16766 0.18034 0.19588 0.21883 0.22008 Eigenvalues --- 0.22136 0.23455 0.23535 0.25065 0.26672 Eigenvalues --- 0.28917 0.33504 0.34219 0.34296 0.34435 Eigenvalues --- 0.34481 0.35579 0.40144 0.40198 0.43360 Eigenvalues --- 0.43816 0.43905 0.43929 0.43937 0.43973 Eigenvalues --- 0.43994 0.44040 0.44471 0.44618 0.45584 Eigenvalues --- 0.55087 0.68318 0.997521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.96627 0.44098 -0.47222 0.00566 0.15250 DIIS coeff's: -0.04020 -0.02684 -0.01324 -0.02390 0.00986 DIIS coeff's: 0.00112 Cosine: 0.985 > 0.500 Length: 0.853 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01579242 RMS(Int)= 0.00006332 Iteration 2 RMS(Cart)= 0.00010749 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63636 0.00000 -0.00009 -0.00001 -0.00010 2.63626 R2 2.63915 0.00002 0.00006 0.00002 0.00008 2.63923 R3 2.05401 -0.00001 0.00021 -0.00011 0.00010 2.05411 R4 2.63801 0.00000 0.00007 0.00000 0.00007 2.63808 R5 2.05431 -0.00001 0.00022 -0.00011 0.00010 2.05441 R6 2.63605 -0.00002 -0.00001 -0.00008 -0.00008 2.63597 R7 2.05447 -0.00001 0.00025 -0.00012 0.00013 2.05460 R8 2.64824 -0.00001 0.00004 -0.00008 -0.00004 2.64820 R9 2.05655 -0.00001 0.00019 -0.00012 0.00006 2.05662 R10 2.65018 0.00001 0.00040 -0.00008 0.00032 2.65050 R11 2.05091 -0.00002 0.00002 -0.00009 -0.00008 2.05083 R12 2.86221 -0.00005 0.00041 -0.00020 0.00021 2.86242 R13 2.91104 -0.00005 0.00014 -0.00036 -0.00022 2.91082 R14 2.06756 0.00001 -0.00010 0.00004 -0.00006 2.06750 R15 2.07536 0.00000 0.00013 -0.00000 0.00013 2.07549 R16 2.89481 0.00015 -0.00002 0.00058 0.00055 2.89536 R17 2.77798 -0.00012 0.00047 -0.00029 0.00018 2.77816 R18 2.07339 0.00000 -0.00015 0.00004 -0.00011 2.07328 R19 2.57227 -0.00000 0.00006 -0.00019 -0.00013 2.57214 R20 2.28891 -0.00003 -0.00004 0.00004 -0.00001 2.28891 R21 1.92445 -0.00002 0.00008 -0.00004 0.00004 1.92449 R22 1.92782 -0.00001 0.00010 -0.00006 0.00004 1.92786 R23 1.84372 0.00013 0.00040 0.00013 0.00053 1.84425 A1 2.08559 0.00001 -0.00008 0.00006 -0.00002 2.08558 A2 2.09894 -0.00001 0.00008 -0.00003 0.00004 2.09898 A3 2.09864 -0.00001 -0.00000 -0.00002 -0.00002 2.09862 A4 2.09418 -0.00001 -0.00003 -0.00002 -0.00005 2.09413 A5 2.09805 0.00000 0.00010 -0.00005 0.00006 2.09810 A6 2.09095 0.00001 -0.00008 0.00007 -0.00001 2.09094 A7 2.10060 -0.00001 0.00027 -0.00010 0.00017 2.10077 A8 2.09439 0.00000 -0.00011 0.00004 -0.00007 2.09432 A9 2.08819 0.00001 -0.00016 0.00006 -0.00010 2.08809 A10 2.11362 -0.00000 0.00013 -0.00004 0.00009 2.11371 A11 2.08696 0.00000 -0.00000 -0.00001 -0.00001 2.08695 A12 2.08258 -0.00000 -0.00012 0.00005 -0.00008 2.08251 A13 2.10699 0.00000 -0.00025 0.00007 -0.00018 2.10681 A14 2.09404 -0.00004 0.00044 -0.00027 0.00017 2.09421 A15 2.08206 0.00004 -0.00020 0.00021 0.00000 2.08206 A16 1.98275 -0.00005 0.00122 -0.00020 0.00102 1.98377 A17 1.91603 -0.00000 -0.00084 -0.00008 -0.00092 1.91511 A18 1.93359 0.00004 0.00002 0.00034 0.00035 1.93394 A19 1.89022 0.00003 -0.00007 -0.00000 -0.00007 1.89014 A20 1.88759 0.00001 -0.00019 0.00011 -0.00007 1.88751 A21 1.84828 -0.00002 -0.00023 -0.00018 -0.00041 1.84787 A22 2.06538 0.00001 -0.00004 0.00004 -0.00000 2.06537 A23 2.09398 -0.00000 -0.00053 0.00018 -0.00036 2.09362 A24 2.12381 -0.00001 0.00059 -0.00022 0.00036 2.12417 A25 1.93713 -0.00000 0.00005 -0.00014 -0.00010 1.93704 A26 1.93662 -0.00000 0.00031 -0.00008 0.00023 1.93685 A27 1.90595 -0.00001 0.00066 -0.00025 0.00041 1.90636 A28 1.94846 -0.00002 -0.00115 -0.00008 -0.00123 1.94723 A29 1.86765 0.00001 0.00012 0.00037 0.00050 1.86815 A30 1.86485 0.00003 0.00004 0.00020 0.00025 1.86510 A31 1.93549 -0.00005 -0.00026 -0.00005 -0.00031 1.93517 A32 2.21565 -0.00004 0.00004 -0.00021 -0.00017 2.21548 A33 2.13146 0.00009 0.00020 0.00024 0.00044 2.13190 A34 1.91851 0.00003 -0.00054 0.00058 0.00003 1.91854 A35 1.91257 -0.00005 0.00005 -0.00048 -0.00043 1.91214 A36 1.86184 0.00001 -0.00012 0.00027 0.00014 1.86198 A37 1.85199 -0.00001 -0.00008 0.00032 0.00024 1.85223 D1 -0.00019 0.00000 0.00017 -0.00012 0.00005 -0.00014 D2 -3.13669 0.00000 -0.00042 0.00030 -0.00012 -3.13681 D3 3.13754 0.00000 0.00034 -0.00012 0.00022 3.13776 D4 0.00103 0.00000 -0.00025 0.00030 0.00005 0.00109 D5 -0.00034 0.00000 0.00013 0.00008 0.00021 -0.00013 D6 3.13963 0.00001 0.00005 0.00026 0.00031 3.13995 D7 -3.13806 -0.00000 -0.00004 0.00008 0.00004 -3.13802 D8 0.00191 0.00001 -0.00012 0.00026 0.00014 0.00205 D9 0.00173 -0.00001 -0.00019 -0.00028 -0.00047 0.00126 D10 -3.13399 0.00000 -0.00048 0.00026 -0.00021 -3.13420 D11 3.13825 -0.00001 0.00040 -0.00070 -0.00030 3.13795 D12 0.00254 0.00000 0.00012 -0.00016 -0.00005 0.00249 D13 -0.00067 0.00000 -0.00042 0.00037 -0.00005 -0.00072 D14 -3.12739 0.00001 0.00084 -0.00002 0.00083 -3.12656 D15 -3.14064 -0.00001 -0.00034 0.00018 -0.00016 -3.14080 D16 0.01582 0.00000 0.00092 -0.00020 0.00072 0.01654 D17 -0.00268 0.00001 -0.00009 0.00071 0.00061 -0.00207 D18 3.13258 -0.00000 0.00127 -0.00032 0.00095 3.13353 D19 3.13305 -0.00000 0.00019 0.00017 0.00036 3.13341 D20 -0.01487 -0.00001 0.00155 -0.00086 0.00070 -0.01418 D21 0.00215 -0.00001 0.00040 -0.00075 -0.00035 0.00179 D22 -3.13300 0.00001 -0.00098 0.00029 -0.00069 -3.13369 D23 3.12897 -0.00002 -0.00086 -0.00037 -0.00122 3.12774 D24 -0.00618 -0.00000 -0.00223 0.00067 -0.00156 -0.00774 D25 -1.82060 -0.00001 -0.02141 -0.00036 -0.02178 -1.84238 D26 1.31444 -0.00002 -0.02001 -0.00142 -0.02143 1.29301 D27 0.29858 -0.00001 -0.02128 -0.00056 -0.02184 0.27675 D28 -2.84956 -0.00002 -0.01987 -0.00162 -0.02149 -2.87105 D29 2.33379 -0.00001 -0.02206 -0.00062 -0.02268 2.31110 D30 -0.81435 -0.00002 -0.02066 -0.00168 -0.02234 -0.83669 D31 2.82055 -0.00001 -0.00516 -0.00113 -0.00629 2.81426 D32 -1.28544 -0.00004 -0.00639 -0.00140 -0.00779 -1.29323 D33 0.76569 -0.00002 -0.00575 -0.00135 -0.00710 0.75859 D34 0.68701 0.00001 -0.00485 -0.00090 -0.00574 0.68127 D35 2.86420 -0.00002 -0.00608 -0.00117 -0.00724 2.85696 D36 -1.36785 0.00000 -0.00544 -0.00111 -0.00655 -1.37440 D37 -1.30850 0.00001 -0.00444 -0.00075 -0.00519 -1.31370 D38 0.86869 -0.00002 -0.00568 -0.00102 -0.00669 0.86199 D39 2.91982 0.00000 -0.00503 -0.00097 -0.00600 2.91382 D40 -3.04534 0.00002 0.00372 0.00260 0.00632 -3.03902 D41 0.13284 0.00004 0.00439 0.00321 0.00760 0.14043 D42 1.06736 0.00004 0.00413 0.00287 0.00699 1.07435 D43 -2.03765 0.00006 0.00480 0.00348 0.00827 -2.02938 D44 -0.96731 0.00002 0.00462 0.00244 0.00707 -0.96025 D45 2.21087 0.00003 0.00529 0.00305 0.00834 2.21921 D46 3.05083 0.00000 0.00118 0.00030 0.00148 3.05231 D47 -1.19156 0.00000 0.00073 0.00068 0.00142 -1.19014 D48 -1.06158 -0.00002 0.00063 -0.00000 0.00062 -1.06096 D49 0.97921 -0.00002 0.00018 0.00038 0.00056 0.97977 D50 0.97479 -0.00000 0.00019 0.00052 0.00070 0.97549 D51 3.01559 0.00000 -0.00026 0.00090 0.00064 3.01623 D52 -3.10527 0.00003 0.00076 0.00087 0.00163 -3.10364 D53 0.00179 0.00001 0.00013 0.00028 0.00041 0.00221 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.055314 0.010000 NO RMS Displacement 0.015795 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395051 0.000000 3 C 1.396619 2.411479 0.000000 4 C 2.416945 1.396012 2.780358 0.000000 5 C 2.421960 2.788620 1.394895 2.407695 0.000000 6 C 4.331783 3.817923 3.829351 2.525487 2.548487 7 C 2.817220 2.435997 2.431326 1.401367 1.402585 8 C 5.145871 4.725129 4.540349 3.522461 3.275407 9 C 6.567111 5.981904 6.030424 4.670457 4.735840 10 N 5.407118 5.359396 4.477253 4.370384 3.235131 11 O 7.415765 6.889400 6.856470 5.665252 5.628191 12 O 7.119266 6.423492 6.641880 5.042075 5.320385 13 H 1.086989 2.157812 2.159003 3.403888 3.407211 14 H 2.157410 1.087147 3.399982 2.153909 3.875731 15 H 2.156601 3.398385 1.087247 3.867587 2.151242 16 H 3.400308 2.152430 3.868647 1.088314 3.395205 17 H 3.404124 3.873807 2.153333 3.391951 1.085255 18 H 4.803683 3.998028 4.569450 2.608651 3.423950 19 H 4.841921 4.509410 4.137841 3.315697 2.795831 20 H 4.899825 4.406657 4.488632 3.325897 3.437707 21 H 6.109147 6.071363 5.209488 5.128880 4.077702 22 H 5.984085 5.972635 4.954546 4.935880 3.645106 23 H 8.281665 7.683871 7.746048 6.409290 6.486320 6 7 8 9 10 6 C 0.000000 7 C 1.514727 0.000000 8 C 1.540342 2.557311 0.000000 9 C 2.531891 3.873428 1.532161 0.000000 10 N 2.480940 3.149335 1.470138 2.482914 0.000000 11 O 3.731413 4.903792 2.384647 1.361119 2.893410 12 O 2.855480 4.334046 2.458676 1.211237 3.438175 13 H 5.418765 3.904204 6.198734 7.630936 6.398212 14 H 4.678933 3.416246 5.569491 6.718099 6.326844 15 H 4.698271 3.412160 5.290382 6.797567 4.956985 16 H 2.715117 2.154500 3.668626 4.515799 4.796216 17 H 2.751036 2.152800 3.224416 4.628094 2.744404 18 H 1.094076 2.147138 2.151237 2.594994 3.392471 19 H 1.098301 2.163919 2.152373 2.878646 2.628681 20 H 2.165496 2.685051 1.097135 2.129847 2.073823 21 H 3.367266 4.015061 2.053985 2.698472 1.018398 22 H 2.747567 3.619059 2.050899 2.658558 1.020178 23 H 4.409558 5.692061 3.217952 1.882274 3.756393 11 12 13 14 15 11 O 0.000000 12 O 2.252618 0.000000 13 H 8.437632 8.200110 0.000000 14 H 7.600435 7.101518 2.489922 0.000000 15 H 7.549212 7.454284 2.487642 4.301286 0.000000 16 H 5.527673 4.730002 4.299367 2.473463 4.955878 17 H 5.448660 5.242435 4.301888 4.960927 2.475081 18 H 3.873961 2.562829 5.869089 4.668283 5.527676 19 H 4.121823 2.963010 5.909295 5.419705 4.865754 20 H 2.580201 3.150938 5.894692 5.154024 5.279947 21 H 2.592846 3.790229 7.053576 6.995912 5.623013 22 H 3.174171 3.352125 6.986608 6.969708 5.363111 23 H 0.975935 2.278394 9.317126 8.353879 8.458013 16 17 18 19 20 16 H 0.000000 17 H 4.292650 0.000000 18 H 2.350974 3.781028 0.000000 19 H 3.581775 2.680499 1.749473 0.000000 20 H 3.431013 3.608088 2.602455 3.050102 0.000000 21 H 5.501813 3.591487 4.171889 3.598097 2.334897 22 H 5.344470 2.960698 3.623236 2.477553 2.926747 23 H 6.162593 6.295231 4.389388 4.702669 3.479812 21 22 23 21 H 0.000000 22 H 1.635372 0.000000 23 H 3.466789 3.867404 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.765811 0.038202 -0.382436 2 6 0 3.120324 -1.190905 -0.519585 3 6 0 3.063226 1.130261 0.131691 4 6 0 1.782227 -1.321983 -0.143865 5 6 0 1.726187 0.995730 0.505799 6 6 0 -0.388775 -0.402916 0.761756 7 6 0 1.065210 -0.234099 0.372104 8 6 0 -1.373944 0.239551 -0.232896 9 6 0 -2.782606 -0.337865 -0.060324 10 7 0 -1.370790 1.704107 -0.104942 11 8 0 -3.621664 0.134480 -1.022362 12 8 0 -3.161703 -1.082342 0.816679 13 1 0 4.808611 0.144439 -0.670233 14 1 0 3.657335 -2.049804 -0.914300 15 1 0 3.558730 2.091551 0.243502 16 1 0 1.287225 -2.285680 -0.247248 17 1 0 1.182047 1.851829 0.891526 18 1 0 -0.628102 -1.467387 0.843164 19 1 0 -0.578516 0.024530 1.755513 20 1 0 -1.055231 0.008885 -1.257064 21 1 0 -1.961894 2.116604 -0.824370 22 1 0 -1.774697 1.969284 0.793559 23 1 0 -4.499005 -0.245956 -0.827451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3772251 0.4443762 0.4075513 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.9324508126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785548181 A.U. after 10 cycles Convg = 0.8008D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000117731 RMS 0.000020211 Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.06D-01 RLast= 6.03D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00094 0.00337 0.00619 0.01168 0.01560 Eigenvalues --- 0.01902 0.01942 0.01962 0.01983 0.02002 Eigenvalues --- 0.02007 0.02010 0.02013 0.03944 0.04082 Eigenvalues --- 0.04301 0.04404 0.05046 0.05395 0.05603 Eigenvalues --- 0.06932 0.09615 0.13045 0.15856 0.15993 Eigenvalues --- 0.15996 0.16000 0.16002 0.16016 0.16142 Eigenvalues --- 0.16699 0.18000 0.19562 0.21912 0.22008 Eigenvalues --- 0.22225 0.23138 0.23521 0.25141 0.26304 Eigenvalues --- 0.28789 0.32744 0.34055 0.34297 0.34326 Eigenvalues --- 0.34464 0.35560 0.40149 0.40198 0.43362 Eigenvalues --- 0.43805 0.43905 0.43929 0.43937 0.43954 Eigenvalues --- 0.43997 0.44078 0.44468 0.44620 0.46039 Eigenvalues --- 0.53688 0.68412 0.997631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.10028 -0.00423 -0.05948 -0.08353 0.14948 DIIS coeff's: -0.07267 -0.02061 -0.00753 0.00025 -0.00353 DIIS coeff's: 0.00032 0.00124 Cosine: 0.976 > 0.500 Length: 1.060 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00374297 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63626 0.00001 -0.00000 -0.00001 -0.00002 2.63625 R2 2.63923 0.00000 0.00002 -0.00000 0.00002 2.63925 R3 2.05411 -0.00004 -0.00004 -0.00000 -0.00004 2.05407 R4 2.63808 0.00001 0.00002 0.00001 0.00003 2.63811 R5 2.05441 -0.00005 -0.00003 -0.00002 -0.00005 2.05436 R6 2.63597 0.00002 -0.00000 0.00003 0.00003 2.63600 R7 2.05460 -0.00005 -0.00002 -0.00002 -0.00005 2.05455 R8 2.64820 -0.00000 0.00003 -0.00004 -0.00001 2.64819 R9 2.05662 -0.00005 -0.00004 -0.00001 -0.00005 2.05656 R10 2.65050 0.00000 0.00010 -0.00002 0.00009 2.65059 R11 2.05083 -0.00004 -0.00007 0.00001 -0.00007 2.05077 R12 2.86242 -0.00001 0.00007 -0.00001 0.00006 2.86248 R13 2.91082 0.00001 -0.00007 0.00011 0.00003 2.91086 R14 2.06750 0.00002 -0.00003 0.00006 0.00003 2.06753 R15 2.07549 -0.00000 0.00004 -0.00001 0.00003 2.07552 R16 2.89536 0.00003 0.00023 0.00010 0.00033 2.89569 R17 2.77816 -0.00006 -0.00002 -0.00007 -0.00008 2.77807 R18 2.07328 -0.00001 -0.00005 -0.00002 -0.00007 2.07322 R19 2.57214 0.00002 0.00008 -0.00004 0.00004 2.57218 R20 2.28891 -0.00004 -0.00010 0.00006 -0.00005 2.28886 R21 1.92449 -0.00001 0.00002 -0.00003 -0.00001 1.92448 R22 1.92786 -0.00001 0.00002 -0.00001 0.00000 1.92786 R23 1.84425 -0.00012 0.00014 -0.00006 0.00009 1.84434 A1 2.08558 -0.00000 -0.00000 -0.00002 -0.00002 2.08556 A2 2.09898 -0.00000 0.00001 -0.00001 -0.00000 2.09898 A3 2.09862 0.00000 -0.00001 0.00003 0.00002 2.09864 A4 2.09413 0.00001 -0.00001 0.00003 0.00002 2.09414 A5 2.09810 -0.00001 0.00001 -0.00003 -0.00002 2.09808 A6 2.09094 0.00000 0.00000 0.00001 0.00001 2.09095 A7 2.10077 -0.00001 0.00005 -0.00002 0.00003 2.10080 A8 2.09432 0.00000 -0.00002 -0.00000 -0.00002 2.09430 A9 2.08809 0.00001 -0.00003 0.00003 -0.00001 2.08809 A10 2.11371 -0.00000 0.00002 -0.00000 0.00002 2.11373 A11 2.08695 -0.00000 -0.00000 -0.00001 -0.00002 2.08694 A12 2.08251 0.00000 -0.00002 0.00002 -0.00000 2.08251 A13 2.10681 0.00000 -0.00005 0.00003 -0.00003 2.10678 A14 2.09421 -0.00001 0.00011 -0.00006 0.00005 2.09426 A15 2.08206 0.00000 -0.00006 0.00003 -0.00003 2.08203 A16 1.98377 -0.00003 0.00034 -0.00007 0.00027 1.98404 A17 1.91511 0.00002 -0.00021 0.00008 -0.00013 1.91498 A18 1.93394 0.00000 -0.00002 0.00004 0.00001 1.93395 A19 1.89014 0.00001 -0.00006 0.00008 0.00003 1.89017 A20 1.88751 0.00002 -0.00005 0.00008 0.00003 1.88754 A21 1.84787 -0.00001 -0.00003 -0.00021 -0.00025 1.84762 A22 2.06537 -0.00000 -0.00000 -0.00001 -0.00002 2.06536 A23 2.09362 0.00001 -0.00009 0.00004 -0.00005 2.09358 A24 2.12417 -0.00001 0.00009 -0.00003 0.00006 2.12424 A25 1.93704 0.00001 -0.00010 0.00004 -0.00006 1.93698 A26 1.93685 -0.00000 0.00008 0.00002 0.00010 1.93695 A27 1.90636 -0.00001 0.00019 -0.00001 0.00018 1.90654 A28 1.94723 -0.00002 -0.00027 -0.00030 -0.00057 1.94666 A29 1.86815 0.00000 0.00003 0.00010 0.00013 1.86828 A30 1.86510 0.00002 0.00008 0.00016 0.00025 1.86534 A31 1.93517 -0.00001 -0.00015 -0.00001 -0.00017 1.93501 A32 2.21548 -0.00000 0.00004 -0.00011 -0.00007 2.21540 A33 2.13190 0.00001 0.00011 0.00011 0.00022 2.13212 A34 1.91854 0.00001 0.00001 0.00017 0.00017 1.91871 A35 1.91214 0.00003 -0.00003 0.00021 0.00018 1.91232 A36 1.86198 -0.00000 0.00008 0.00013 0.00021 1.86220 A37 1.85223 -0.00003 0.00011 -0.00013 -0.00002 1.85221 D1 -0.00014 0.00000 0.00001 0.00008 0.00009 -0.00004 D2 -3.13681 -0.00000 -0.00012 0.00001 -0.00011 -3.13692 D3 3.13776 0.00000 0.00004 0.00007 0.00012 3.13788 D4 0.00109 -0.00000 -0.00008 0.00000 -0.00008 0.00101 D5 -0.00013 -0.00000 0.00006 -0.00004 0.00002 -0.00010 D6 3.13995 0.00000 0.00004 0.00001 0.00005 3.13999 D7 -3.13802 -0.00000 0.00003 -0.00003 -0.00000 -3.13803 D8 0.00205 0.00000 0.00001 0.00001 0.00002 0.00207 D9 0.00126 -0.00000 -0.00005 0.00001 -0.00004 0.00122 D10 -3.13420 -0.00000 -0.00022 0.00004 -0.00018 -3.13438 D11 3.13795 0.00000 0.00008 0.00008 0.00016 3.13811 D12 0.00249 0.00000 -0.00009 0.00011 0.00002 0.00251 D13 -0.00072 -0.00000 -0.00010 -0.00010 -0.00019 -0.00092 D14 -3.12656 0.00000 0.00017 0.00001 0.00018 -3.12639 D15 -3.14080 -0.00000 -0.00008 -0.00014 -0.00022 -3.14102 D16 0.01654 0.00000 0.00018 -0.00003 0.00015 0.01669 D17 -0.00207 -0.00000 0.00002 -0.00014 -0.00012 -0.00219 D18 3.13353 -0.00000 0.00021 0.00009 0.00030 3.13383 D19 3.13341 -0.00000 0.00018 -0.00017 0.00001 3.13342 D20 -0.01418 0.00000 0.00038 0.00006 0.00044 -0.01374 D21 0.00179 0.00001 0.00006 0.00018 0.00024 0.00203 D22 -3.13369 0.00000 -0.00014 -0.00005 -0.00019 -3.13388 D23 3.12774 -0.00000 -0.00020 0.00008 -0.00013 3.12762 D24 -0.00774 -0.00000 -0.00040 -0.00016 -0.00056 -0.00830 D25 -1.84238 0.00000 -0.00567 -0.00012 -0.00579 -1.84817 D26 1.29301 0.00000 -0.00547 0.00011 -0.00535 1.28766 D27 0.27675 0.00001 -0.00566 -0.00001 -0.00566 0.27108 D28 -2.87105 0.00001 -0.00545 0.00023 -0.00522 -2.87627 D29 2.31110 0.00000 -0.00584 -0.00020 -0.00603 2.30507 D30 -0.83669 0.00000 -0.00563 0.00004 -0.00559 -0.84229 D31 2.81426 0.00002 -0.00069 0.00048 -0.00021 2.81405 D32 -1.29323 -0.00000 -0.00105 0.00013 -0.00092 -1.29415 D33 0.75859 0.00001 -0.00079 0.00034 -0.00045 0.75814 D34 0.68127 0.00001 -0.00061 0.00036 -0.00025 0.68102 D35 2.85696 -0.00001 -0.00097 0.00002 -0.00095 2.85600 D36 -1.37440 0.00000 -0.00071 0.00023 -0.00048 -1.37489 D37 -1.31370 0.00001 -0.00052 0.00053 0.00001 -1.31368 D38 0.86199 -0.00001 -0.00088 0.00019 -0.00070 0.86130 D39 2.91382 0.00000 -0.00062 0.00039 -0.00023 2.91359 D40 -3.03902 0.00002 0.00149 0.00242 0.00392 -3.03511 D41 0.14043 0.00003 0.00178 0.00281 0.00459 0.14503 D42 1.07435 0.00003 0.00166 0.00259 0.00425 1.07860 D43 -2.02938 0.00004 0.00195 0.00298 0.00493 -2.02445 D44 -0.96025 0.00003 0.00169 0.00249 0.00418 -0.95607 D45 2.21921 0.00003 0.00198 0.00288 0.00486 2.22407 D46 3.05231 -0.00001 0.00066 0.00003 0.00068 3.05299 D47 -1.19014 0.00001 0.00074 0.00041 0.00115 -1.18899 D48 -1.06096 -0.00001 0.00039 -0.00012 0.00027 -1.06070 D49 0.97977 0.00001 0.00047 0.00026 0.00073 0.98051 D50 0.97549 -0.00001 0.00034 -0.00007 0.00027 0.97576 D51 3.01623 0.00001 0.00042 0.00031 0.00073 3.01696 D52 -3.10364 0.00002 0.00039 0.00062 0.00101 -3.10263 D53 0.00221 0.00001 0.00012 0.00024 0.00036 0.00257 Item Value Threshold Converged? Maximum Force 0.000118 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.013014 0.010000 NO RMS Displacement 0.003743 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395041 0.000000 3 C 1.396631 2.411468 0.000000 4 C 2.416962 1.396029 2.780358 0.000000 5 C 2.422003 2.788646 1.394910 2.407717 0.000000 6 C 4.331866 3.817952 3.829453 2.525477 2.548604 7 C 2.817268 2.436017 2.431363 1.401360 1.402632 8 C 5.146558 4.727628 4.539003 3.525400 3.273172 9 C 6.567735 5.983954 6.029513 4.672754 4.734415 10 N 5.408997 5.362968 4.476709 4.373921 3.233313 11 O 7.415579 6.890923 6.854535 5.667057 5.625868 12 O 7.120379 6.425691 6.641781 5.044404 5.319846 13 H 1.086969 2.157784 2.159011 3.403884 3.407239 14 H 2.157366 1.087122 3.399944 2.153908 3.875732 15 H 2.156577 3.398344 1.087222 3.867563 2.151233 16 H 3.400287 2.152411 3.868619 1.088286 3.395208 17 H 3.404146 3.873796 2.153348 3.391928 1.085220 18 H 4.803537 3.997366 4.569774 2.607761 3.424486 19 H 4.841912 4.508158 4.139166 3.314034 2.797802 20 H 4.900726 4.410895 4.486079 3.330964 3.433960 21 H 6.111601 6.076265 5.208539 5.133639 4.075271 22 H 5.985211 5.974476 4.954476 4.937541 3.644277 23 H 8.281766 7.685609 7.744483 6.411263 6.484414 6 7 8 9 10 6 C 0.000000 7 C 1.514762 0.000000 8 C 1.540360 2.557581 0.000000 9 C 2.532000 3.873707 1.532335 0.000000 10 N 2.481001 3.150243 1.470093 2.482543 0.000000 11 O 3.731248 4.903431 2.384675 1.361141 2.895021 12 O 2.855814 4.334769 2.458770 1.211212 3.436051 13 H 5.418827 3.904233 6.199432 7.631577 6.400191 14 H 4.678924 3.416240 5.572914 6.720998 6.331362 15 H 4.698375 3.412179 5.287968 6.795790 4.955035 16 H 2.715062 2.154470 3.673174 4.519570 4.800857 17 H 2.751141 2.152796 3.219751 4.624962 2.738666 18 H 1.094091 2.147084 2.151285 2.594984 3.392417 19 H 1.098319 2.163972 2.152424 2.878750 2.628526 20 H 2.165618 2.685395 1.097100 2.130073 2.073942 21 H 3.367404 4.016160 2.054060 2.697967 1.018392 22 H 2.747244 3.619380 2.050988 2.658482 1.020179 23 H 4.409600 5.691982 3.218051 1.882313 3.757034 11 12 13 14 15 11 O 0.000000 12 O 2.252753 0.000000 13 H 8.437426 8.201264 0.000000 14 H 7.602985 7.104423 2.489864 0.000000 15 H 7.546192 7.453523 2.487631 4.301216 0.000000 16 H 5.531152 4.733532 4.299324 2.473446 4.955827 17 H 5.444474 5.240584 4.301906 4.960891 2.475108 18 H 3.872856 2.564290 5.868909 4.667341 5.528202 19 H 4.122867 2.961909 5.909265 5.417847 4.867770 20 H 2.578537 3.152339 5.895607 5.159992 5.275619 21 H 2.594534 3.787993 7.056220 7.002319 5.620032 22 H 3.177545 3.348959 6.987841 6.972025 5.362395 23 H 0.975981 2.278614 9.317211 8.356642 8.455392 16 17 18 19 20 16 H 0.000000 17 H 4.292612 0.000000 18 H 2.349408 3.781932 0.000000 19 H 3.579062 2.684231 1.749337 0.000000 20 H 3.439096 3.600973 2.602816 3.050190 0.000000 21 H 5.508281 3.584352 4.171921 3.597921 2.335293 22 H 5.346604 2.957862 3.622739 2.476920 2.926937 23 H 6.166196 6.291584 4.388791 4.703522 3.478950 21 22 23 21 H 0.000000 22 H 1.635497 0.000000 23 H 3.467183 3.869428 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.766268 0.039620 -0.381990 2 6 0 3.122600 -1.190665 -0.517011 3 6 0 3.061744 1.131786 0.129281 4 6 0 1.784353 -1.322800 -0.142137 5 6 0 1.724600 0.996193 0.502690 6 6 0 -0.388621 -0.405037 0.760043 7 6 0 1.065376 -0.234837 0.370910 8 6 0 -1.374187 0.240514 -0.232245 9 6 0 -2.782753 -0.338094 -0.061346 10 7 0 -1.372319 1.704528 -0.098699 11 8 0 -3.620816 0.133525 -1.024638 12 8 0 -3.162433 -1.082196 0.815688 13 1 0 4.809112 0.146697 -0.669237 14 1 0 3.661088 -2.049596 -0.909571 15 1 0 3.555804 2.093990 0.239375 16 1 0 1.290764 -2.287351 -0.244010 17 1 0 1.178911 1.852340 0.886016 18 1 0 -0.627710 -1.469832 0.838042 19 1 0 -0.578334 0.018903 1.755325 20 1 0 -1.055588 0.013795 -1.257292 21 1 0 -1.964157 2.119381 -0.816158 22 1 0 -1.775546 1.966059 0.801176 23 1 0 -4.498392 -0.246799 -0.830340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3770805 0.4443468 0.4074384 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.9117068922 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RB+HF-LYP) = -554.785548693 A.U. after 8 cycles Convg = 0.6511D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000152198 RMS 0.000019503 Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.78D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00072 0.00340 0.00501 0.00714 0.01560 Eigenvalues --- 0.01907 0.01944 0.01962 0.01984 0.02004 Eigenvalues --- 0.02008 0.02012 0.02022 0.03910 0.04072 Eigenvalues --- 0.04266 0.04445 0.05106 0.05386 0.05676 Eigenvalues --- 0.06934 0.09640 0.13061 0.15883 0.15986 Eigenvalues --- 0.15998 0.16000 0.16004 0.16028 0.16205 Eigenvalues --- 0.16635 0.17939 0.19599 0.21903 0.22006 Eigenvalues --- 0.22142 0.22876 0.23525 0.25113 0.27041 Eigenvalues --- 0.29529 0.33749 0.33949 0.34289 0.34320 Eigenvalues --- 0.34526 0.36603 0.40164 0.40199 0.43266 Eigenvalues --- 0.43449 0.43902 0.43906 0.43930 0.43937 Eigenvalues --- 0.44001 0.44031 0.44479 0.44599 0.44928 Eigenvalues --- 0.52591 0.70089 0.995561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.70353 -1.55127 -0.08094 -0.15528 0.08306 DIIS coeff's: 0.07434 -0.10405 0.02212 0.00674 -0.00072 DIIS coeff's: 0.00588 -0.00416 0.00075 Cosine: 0.982 > 0.500 Length: 1.203 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00660745 RMS(Int)= 0.00001408 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63625 0.00000 -0.00003 0.00001 -0.00002 2.63623 R2 2.63925 0.00000 0.00004 -0.00001 0.00003 2.63928 R3 2.05407 -0.00003 -0.00011 0.00002 -0.00010 2.05398 R4 2.63811 -0.00000 0.00006 -0.00002 0.00004 2.63815 R5 2.05436 -0.00003 -0.00013 0.00002 -0.00011 2.05425 R6 2.63600 0.00001 0.00004 0.00001 0.00005 2.63605 R7 2.05455 -0.00003 -0.00013 0.00001 -0.00012 2.05444 R8 2.64819 0.00000 -0.00002 0.00001 -0.00002 2.64817 R9 2.05656 -0.00003 -0.00014 0.00002 -0.00012 2.05644 R10 2.65059 -0.00000 0.00014 0.00001 0.00015 2.65074 R11 2.05077 -0.00003 -0.00015 0.00002 -0.00013 2.05064 R12 2.86248 -0.00001 0.00009 0.00003 0.00012 2.86260 R13 2.91086 -0.00000 -0.00002 -0.00003 -0.00005 2.91081 R14 2.06753 0.00001 0.00005 0.00005 0.00010 2.06763 R15 2.07552 -0.00000 0.00006 -0.00002 0.00005 2.07557 R16 2.89569 -0.00006 0.00075 -0.00010 0.00065 2.89634 R17 2.77807 -0.00003 -0.00021 -0.00011 -0.00032 2.77775 R18 2.07322 -0.00001 -0.00011 -0.00008 -0.00019 2.07303 R19 2.57218 -0.00000 -0.00005 0.00000 -0.00005 2.57214 R20 2.28886 -0.00002 -0.00013 0.00005 -0.00007 2.28879 R21 1.92448 -0.00001 -0.00002 -0.00003 -0.00004 1.92444 R22 1.92786 -0.00001 0.00000 -0.00004 -0.00004 1.92782 R23 1.84434 -0.00015 0.00019 -0.00007 0.00013 1.84446 A1 2.08556 -0.00000 -0.00002 -0.00001 -0.00003 2.08552 A2 2.09898 -0.00000 -0.00001 -0.00001 -0.00002 2.09896 A3 2.09864 0.00000 0.00003 0.00002 0.00005 2.09870 A4 2.09414 0.00000 0.00002 0.00001 0.00003 2.09418 A5 2.09808 -0.00000 -0.00005 0.00001 -0.00004 2.09804 A6 2.09095 -0.00000 0.00003 -0.00002 0.00001 2.09096 A7 2.10080 -0.00000 0.00003 0.00001 0.00004 2.10083 A8 2.09430 0.00000 -0.00003 0.00001 -0.00002 2.09428 A9 2.08809 0.00000 -0.00000 -0.00002 -0.00002 2.08807 A10 2.11373 0.00000 0.00003 0.00000 0.00003 2.11376 A11 2.08694 -0.00000 -0.00003 -0.00003 -0.00006 2.08688 A12 2.08251 0.00000 0.00001 0.00002 0.00003 2.08253 A13 2.10678 0.00000 -0.00003 0.00000 -0.00003 2.10676 A14 2.09426 -0.00000 0.00005 0.00002 0.00007 2.09433 A15 2.08203 0.00000 -0.00003 -0.00002 -0.00005 2.08198 A16 1.98404 -0.00001 0.00052 0.00007 0.00058 1.98462 A17 1.91498 0.00001 -0.00030 -0.00002 -0.00032 1.91466 A18 1.93395 0.00000 0.00009 0.00003 0.00012 1.93407 A19 1.89017 -0.00000 -0.00002 -0.00002 -0.00004 1.89013 A20 1.88754 0.00001 0.00010 0.00002 0.00012 1.88766 A21 1.84762 -0.00000 -0.00045 -0.00008 -0.00054 1.84709 A22 2.06536 -0.00000 -0.00003 -0.00001 -0.00004 2.06532 A23 2.09358 0.00000 -0.00005 -0.00005 -0.00009 2.09349 A24 2.12424 -0.00000 0.00008 0.00006 0.00013 2.12437 A25 1.93698 0.00000 -0.00020 -0.00002 -0.00022 1.93676 A26 1.93695 0.00001 0.00021 0.00004 0.00025 1.93720 A27 1.90654 -0.00001 0.00030 0.00017 0.00046 1.90700 A28 1.94666 -0.00002 -0.00099 -0.00061 -0.00160 1.94506 A29 1.86828 0.00001 0.00026 0.00041 0.00066 1.86894 A30 1.86534 0.00000 0.00048 0.00005 0.00053 1.86587 A31 1.93501 0.00002 -0.00026 -0.00001 -0.00027 1.93474 A32 2.21540 0.00001 -0.00015 -0.00008 -0.00024 2.21517 A33 2.13212 -0.00002 0.00037 0.00006 0.00043 2.13255 A34 1.91871 -0.00000 0.00043 -0.00001 0.00043 1.91914 A35 1.91232 0.00001 0.00021 0.00007 0.00028 1.91261 A36 1.86220 0.00001 0.00042 0.00020 0.00062 1.86281 A37 1.85221 -0.00002 0.00007 0.00002 0.00008 1.85229 D1 -0.00004 -0.00000 0.00014 -0.00007 0.00006 0.00002 D2 -3.13692 -0.00000 -0.00012 -0.00012 -0.00023 -3.13715 D3 3.13788 0.00000 0.00013 0.00008 0.00021 3.13809 D4 0.00101 -0.00000 -0.00012 0.00004 -0.00008 0.00092 D5 -0.00010 0.00000 0.00003 0.00010 0.00013 0.00002 D6 3.13999 0.00000 0.00007 0.00008 0.00015 3.14015 D7 -3.13803 -0.00000 0.00004 -0.00006 -0.00002 -3.13805 D8 0.00207 -0.00000 0.00008 -0.00007 0.00001 0.00208 D9 0.00122 -0.00000 -0.00006 -0.00012 -0.00018 0.00104 D10 -3.13438 -0.00000 -0.00029 -0.00000 -0.00029 -3.13468 D11 3.13811 0.00000 0.00019 -0.00008 0.00011 3.13823 D12 0.00251 -0.00000 -0.00004 0.00004 -0.00000 0.00251 D13 -0.00092 -0.00000 -0.00028 0.00007 -0.00021 -0.00112 D14 -3.12639 0.00000 0.00021 0.00008 0.00028 -3.12611 D15 -3.14102 -0.00000 -0.00032 0.00009 -0.00023 -3.14125 D16 0.01669 0.00000 0.00016 0.00009 0.00026 0.01695 D17 -0.00219 0.00000 -0.00019 0.00029 0.00010 -0.00209 D18 3.13383 -0.00000 0.00048 0.00024 0.00072 3.13455 D19 3.13342 0.00000 0.00005 0.00017 0.00021 3.13364 D20 -0.01374 0.00000 0.00071 0.00012 0.00083 -0.01291 D21 0.00203 -0.00000 0.00035 -0.00026 0.00009 0.00213 D22 -3.13388 0.00000 -0.00033 -0.00021 -0.00054 -3.13442 D23 3.12762 -0.00000 -0.00013 -0.00026 -0.00039 3.12722 D24 -0.00830 0.00000 -0.00081 -0.00022 -0.00102 -0.00932 D25 -1.84817 0.00001 -0.00967 0.00039 -0.00929 -1.85746 D26 1.28766 0.00001 -0.00898 0.00034 -0.00864 1.27901 D27 0.27108 0.00001 -0.00957 0.00039 -0.00917 0.26191 D28 -2.87627 0.00001 -0.00888 0.00035 -0.00853 -2.88480 D29 2.30507 0.00001 -0.01025 0.00030 -0.00995 2.29512 D30 -0.84229 0.00001 -0.00956 0.00025 -0.00931 -0.85160 D31 2.81405 0.00001 -0.00074 0.00115 0.00041 2.81446 D32 -1.29415 -0.00001 -0.00201 0.00037 -0.00164 -1.29579 D33 0.75814 0.00000 -0.00112 0.00056 -0.00056 0.75758 D34 0.68102 0.00001 -0.00068 0.00114 0.00046 0.68148 D35 2.85600 -0.00001 -0.00196 0.00036 -0.00159 2.85441 D36 -1.37489 -0.00000 -0.00106 0.00055 -0.00051 -1.37540 D37 -1.31368 0.00001 -0.00019 0.00124 0.00105 -1.31264 D38 0.86130 -0.00001 -0.00147 0.00046 -0.00100 0.86030 D39 2.91359 0.00000 -0.00057 0.00065 0.00008 2.91367 D40 -3.03511 0.00003 0.00726 0.00483 0.01209 -3.02302 D41 0.14503 0.00003 0.00851 0.00570 0.01420 0.15923 D42 1.07860 0.00003 0.00785 0.00524 0.01309 1.09170 D43 -2.02445 0.00003 0.00910 0.00611 0.01521 -2.00924 D44 -0.95607 0.00003 0.00766 0.00527 0.01293 -0.94314 D45 2.22407 0.00004 0.00891 0.00613 0.01505 2.23911 D46 3.05299 -0.00000 0.00158 0.00003 0.00161 3.05461 D47 -1.18899 0.00001 0.00248 0.00030 0.00278 -1.18621 D48 -1.06070 -0.00001 0.00076 -0.00042 0.00034 -1.06035 D49 0.98051 0.00000 0.00165 -0.00014 0.00151 0.98202 D50 0.97576 -0.00000 0.00082 -0.00023 0.00059 0.97635 D51 3.01696 0.00000 0.00171 0.00005 0.00176 3.01872 D52 -3.10263 0.00001 0.00190 0.00115 0.00304 -3.09959 D53 0.00257 0.00001 0.00070 0.00032 0.00103 0.00359 Item Value Threshold Converged? Maximum Force 0.000152 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.021142 0.010000 NO RMS Displacement 0.006607 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395031 0.000000 3 C 1.396648 2.411450 0.000000 4 C 2.416991 1.396047 2.780364 0.000000 5 C 2.422064 2.788673 1.394936 2.407748 0.000000 6 C 4.332014 3.817992 3.829648 2.525458 2.548821 7 C 2.817352 2.436047 2.431434 1.401351 1.402709 8 C 5.147934 4.731816 4.537090 3.530175 3.269718 9 C 6.569175 5.987736 6.028281 4.676820 4.732161 10 N 5.412586 5.369074 4.476442 4.379773 3.230840 11 O 7.414431 6.891435 6.851654 5.667818 5.622612 12 O 7.123776 6.432098 6.641733 5.051105 5.318443 13 H 1.086918 2.157720 2.159017 3.403854 3.407267 14 H 2.157279 1.087062 3.399862 2.153884 3.875700 15 H 2.156530 3.398267 1.087160 3.867508 2.151193 16 H 3.400226 2.152339 3.868563 1.088222 3.395205 17 H 3.404161 3.873753 2.153357 3.391876 1.085153 18 H 4.803202 3.996181 4.570237 2.606241 3.425326 19 H 4.841931 4.506094 4.141454 3.311320 2.801215 20 H 4.902866 4.418263 4.482571 3.339441 3.428309 21 H 6.116550 6.084884 5.207989 5.141717 4.072036 22 H 5.986818 5.977107 4.954206 4.939790 3.642682 23 H 8.281604 7.687427 7.742220 6.413306 6.481678 6 7 8 9 10 6 C 0.000000 7 C 1.514825 0.000000 8 C 1.540333 2.558099 0.000000 9 C 2.532070 3.874306 1.532678 0.000000 10 N 2.481051 3.151932 1.469923 2.481339 0.000000 11 O 3.730500 4.902101 2.384724 1.361116 2.900193 12 O 2.856629 4.336922 2.458910 1.211174 3.429426 13 H 5.418925 3.904266 6.200844 7.633085 6.403992 14 H 4.678883 3.416211 5.578567 6.726233 6.338942 15 H 4.698547 3.412193 5.284335 6.793083 4.952568 16 H 2.714982 2.154427 3.680438 4.526065 4.808312 17 H 2.751346 2.152781 3.212316 4.619720 2.729853 18 H 1.094142 2.146949 2.151266 2.595022 3.392228 19 H 1.098343 2.164129 2.152507 2.878326 2.628387 20 H 2.165861 2.686290 1.097001 2.130800 2.074116 21 H 3.367633 4.018361 2.054186 2.696536 1.018369 22 H 2.746245 3.619493 2.051017 2.657691 1.020157 23 H 4.409415 5.691505 3.218242 1.882394 3.759167 11 12 13 14 15 11 O 0.000000 12 O 2.252964 0.000000 13 H 8.436224 8.204827 0.000000 14 H 7.604487 7.112850 2.489735 0.000000 15 H 7.542219 7.451614 2.487626 4.301078 0.000000 16 H 5.533587 4.743563 4.299194 2.473361 4.955709 17 H 5.439360 5.235477 4.301912 4.960788 2.475118 18 H 3.869247 2.569304 5.868488 4.665678 5.528972 19 H 4.125454 2.957474 5.909224 5.414738 4.871184 20 H 2.573682 3.156694 5.897809 5.170122 5.269236 21 H 2.600262 3.781240 7.061580 7.013333 5.616300 22 H 3.187391 3.338682 6.989658 6.975395 5.361165 23 H 0.976048 2.279092 9.317020 8.359722 8.451797 16 17 18 19 20 16 H 0.000000 17 H 4.292538 0.000000 18 H 2.346837 3.783403 0.000000 19 H 3.574610 2.690618 1.749042 0.000000 20 H 3.452208 3.589710 2.603296 3.050414 0.000000 21 H 5.518872 3.573403 4.171881 3.597667 2.336114 22 H 5.349564 2.953101 3.621542 2.475457 2.927204 23 H 6.170243 6.286635 4.386815 4.705311 3.476477 21 22 23 21 H 0.000000 22 H 1.635837 0.000000 23 H 3.468926 3.875090 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.767280 0.041374 -0.380801 2 6 0 3.126429 -1.190803 -0.511793 3 6 0 3.059580 1.134135 0.124825 4 6 0 1.787812 -1.324243 -0.138634 5 6 0 1.722133 0.997224 0.496764 6 6 0 -0.388403 -0.407893 0.757095 7 6 0 1.065683 -0.235785 0.368882 8 6 0 -1.374589 0.241859 -0.231786 9 6 0 -2.783195 -0.337981 -0.062332 10 7 0 -1.375109 1.704948 -0.090212 11 8 0 -3.618002 0.125922 -1.032140 12 8 0 -3.165326 -1.075075 0.819491 13 1 0 4.810279 0.149473 -0.666912 14 1 0 3.667313 -2.050078 -0.900116 15 1 0 3.551351 2.097812 0.231620 16 1 0 1.296453 -2.290160 -0.237620 17 1 0 1.173918 1.853757 0.875404 18 1 0 -0.627075 -1.473181 0.830195 19 1 0 -0.578228 0.010815 1.754595 20 1 0 -1.056415 0.020770 -1.258089 21 1 0 -1.968501 2.123086 -0.804441 22 1 0 -1.776552 1.961049 0.811995 23 1 0 -4.496525 -0.252091 -0.837273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3770985 0.4441695 0.4073108 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.8722919044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785549976 A.U. after 10 cycles Convg = 0.6529D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000243357 RMS 0.000033849 Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 4.11D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00046 0.00222 0.00379 0.00682 0.01565 Eigenvalues --- 0.01910 0.01945 0.01962 0.01983 0.02005 Eigenvalues --- 0.02008 0.02012 0.02023 0.03929 0.04080 Eigenvalues --- 0.04282 0.04477 0.05159 0.05377 0.05849 Eigenvalues --- 0.06942 0.09651 0.13078 0.15899 0.15987 Eigenvalues --- 0.15999 0.16000 0.16015 0.16038 0.16241 Eigenvalues --- 0.16623 0.17914 0.19635 0.21902 0.22007 Eigenvalues --- 0.22122 0.22937 0.23547 0.25107 0.27224 Eigenvalues --- 0.29668 0.33806 0.34252 0.34293 0.34415 Eigenvalues --- 0.34846 0.40039 0.40186 0.41441 0.43352 Eigenvalues --- 0.43551 0.43901 0.43906 0.43935 0.43938 Eigenvalues --- 0.44006 0.44113 0.44453 0.44656 0.45866 Eigenvalues --- 0.53906 0.72442 0.998021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.14439 -0.86660 -0.30778 0.00832 -0.10442 DIIS coeff's: 0.14086 -0.02575 -0.08793 0.07995 0.02986 DIIS coeff's: -0.00741 -0.00929 0.00579 Cosine: 0.986 > 0.500 Length: 1.495 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00744950 RMS(Int)= 0.00007837 Iteration 2 RMS(Cart)= 0.00008419 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63623 -0.00000 0.00002 0.00001 0.00003 2.63625 R2 2.63928 -0.00001 0.00002 -0.00002 -0.00001 2.63927 R3 2.05398 0.00001 -0.00011 0.00000 -0.00011 2.05387 R4 2.63815 -0.00001 0.00002 -0.00002 -0.00000 2.63814 R5 2.05425 0.00001 -0.00013 0.00001 -0.00012 2.05413 R6 2.63605 -0.00001 0.00007 -0.00001 0.00007 2.63611 R7 2.05444 0.00001 -0.00015 0.00001 -0.00014 2.05429 R8 2.64817 0.00001 -0.00001 0.00001 0.00000 2.64817 R9 2.05644 0.00001 -0.00012 0.00001 -0.00011 2.05633 R10 2.65074 -0.00001 0.00003 -0.00002 0.00001 2.65075 R11 2.05064 0.00000 -0.00007 0.00002 -0.00005 2.05059 R12 2.86260 -0.00001 0.00006 -0.00001 0.00005 2.86265 R13 2.91081 -0.00001 0.00004 -0.00008 -0.00004 2.91077 R14 2.06763 -0.00000 0.00015 0.00006 0.00021 2.06784 R15 2.07557 -0.00001 0.00003 -0.00006 -0.00004 2.07553 R16 2.89634 -0.00024 0.00095 -0.00025 0.00070 2.89704 R17 2.77775 0.00009 -0.00056 0.00007 -0.00049 2.77726 R18 2.07303 -0.00001 -0.00019 -0.00013 -0.00032 2.07271 R19 2.57214 0.00001 -0.00018 -0.00001 -0.00019 2.57195 R20 2.28879 0.00003 -0.00012 0.00008 -0.00004 2.28874 R21 1.92444 0.00001 -0.00005 -0.00001 -0.00006 1.92437 R22 1.92782 -0.00000 -0.00005 -0.00003 -0.00008 1.92774 R23 1.84446 -0.00019 0.00021 -0.00007 0.00014 1.84460 A1 2.08552 -0.00000 -0.00001 -0.00000 -0.00002 2.08551 A2 2.09896 0.00000 -0.00005 -0.00000 -0.00006 2.09890 A3 2.09870 -0.00000 0.00007 0.00001 0.00007 2.09877 A4 2.09418 -0.00001 0.00004 0.00000 0.00005 2.09422 A5 2.09804 0.00001 -0.00008 0.00001 -0.00007 2.09796 A6 2.09096 -0.00000 0.00004 -0.00001 0.00003 2.09099 A7 2.10083 0.00001 -0.00005 0.00000 -0.00005 2.10079 A8 2.09428 0.00000 0.00001 0.00002 0.00003 2.09431 A9 2.08807 -0.00001 0.00003 -0.00002 0.00001 2.08808 A10 2.11376 0.00000 -0.00000 -0.00000 -0.00001 2.11375 A11 2.08688 -0.00000 -0.00005 -0.00001 -0.00006 2.08682 A12 2.08253 0.00000 0.00005 0.00001 0.00006 2.08260 A13 2.10676 -0.00000 0.00006 0.00000 0.00006 2.10682 A14 2.09433 0.00001 -0.00006 0.00001 -0.00005 2.09428 A15 2.08198 -0.00000 0.00000 -0.00001 -0.00001 2.08197 A16 1.98462 0.00000 0.00031 0.00005 0.00035 1.98498 A17 1.91466 -0.00000 -0.00018 -0.00012 -0.00031 1.91436 A18 1.93407 0.00000 0.00013 0.00008 0.00020 1.93427 A19 1.89013 -0.00001 0.00002 0.00005 0.00007 1.89020 A20 1.88766 -0.00000 0.00028 -0.00003 0.00025 1.88792 A21 1.84709 0.00001 -0.00062 -0.00002 -0.00064 1.84645 A22 2.06532 0.00000 -0.00004 -0.00000 -0.00004 2.06528 A23 2.09349 -0.00001 0.00004 -0.00000 0.00003 2.09352 A24 2.12437 0.00000 0.00000 0.00001 0.00001 2.12438 A25 1.93676 0.00001 -0.00025 -0.00007 -0.00032 1.93644 A26 1.93720 0.00001 0.00023 0.00003 0.00026 1.93746 A27 1.90700 -0.00001 0.00042 0.00031 0.00073 1.90773 A28 1.94506 -0.00002 -0.00161 -0.00110 -0.00271 1.94235 A29 1.86894 0.00002 0.00061 0.00078 0.00139 1.87034 A30 1.86587 -0.00001 0.00068 0.00011 0.00079 1.86667 A31 1.93474 0.00006 -0.00009 -0.00009 -0.00018 1.93456 A32 2.21517 0.00002 -0.00039 -0.00014 -0.00054 2.21463 A33 2.13255 -0.00008 0.00040 0.00018 0.00058 2.13313 A34 1.91914 -0.00001 0.00073 0.00002 0.00076 1.91990 A35 1.91261 -0.00001 0.00036 0.00013 0.00049 1.91309 A36 1.86281 0.00001 0.00072 0.00028 0.00099 1.86381 A37 1.85229 -0.00001 0.00023 0.00006 0.00029 1.85258 D1 0.00002 -0.00000 0.00008 -0.00005 0.00004 0.00006 D2 -3.13715 0.00000 -0.00011 -0.00005 -0.00015 -3.13730 D3 3.13809 -0.00000 0.00012 -0.00001 0.00012 3.13821 D4 0.00092 -0.00000 -0.00007 -0.00001 -0.00007 0.00085 D5 0.00002 -0.00000 0.00004 0.00005 0.00009 0.00012 D6 3.14015 -0.00000 0.00008 0.00003 0.00011 3.14026 D7 -3.13805 0.00000 0.00000 0.00001 0.00001 -3.13804 D8 0.00208 -0.00000 0.00004 -0.00001 0.00003 0.00210 D9 0.00104 0.00000 -0.00007 -0.00003 -0.00010 0.00094 D10 -3.13468 0.00000 -0.00016 0.00001 -0.00015 -3.13482 D11 3.13823 -0.00000 0.00012 -0.00003 0.00009 3.13831 D12 0.00251 -0.00000 0.00004 0.00001 0.00004 0.00255 D13 -0.00112 0.00000 -0.00018 0.00002 -0.00016 -0.00128 D14 -3.12611 -0.00000 0.00004 -0.00003 0.00001 -3.12609 D15 -3.14125 0.00000 -0.00022 0.00005 -0.00017 -3.14142 D16 0.01695 -0.00000 -0.00000 -0.00000 -0.00000 0.01695 D17 -0.00209 -0.00000 -0.00006 0.00010 0.00004 -0.00205 D18 3.13455 -0.00000 0.00041 0.00017 0.00058 3.13513 D19 3.13364 0.00000 0.00002 0.00006 0.00008 3.13372 D20 -0.01291 -0.00000 0.00049 0.00013 0.00062 -0.01228 D21 0.00213 -0.00000 0.00019 -0.00010 0.00009 0.00222 D22 -3.13442 0.00000 -0.00030 -0.00016 -0.00046 -3.13488 D23 3.12722 0.00000 -0.00003 -0.00005 -0.00008 3.12715 D24 -0.00932 0.00001 -0.00051 -0.00012 -0.00063 -0.00995 D25 -1.85746 0.00002 -0.00221 0.00061 -0.00161 -1.85906 D26 1.27901 0.00002 -0.00172 0.00067 -0.00105 1.27796 D27 0.26191 0.00001 -0.00211 0.00060 -0.00150 0.26041 D28 -2.88480 0.00001 -0.00162 0.00067 -0.00095 -2.88575 D29 2.29512 0.00003 -0.00290 0.00055 -0.00235 2.29277 D30 -0.85160 0.00002 -0.00241 0.00062 -0.00179 -0.85339 D31 2.81446 0.00002 0.00147 0.00217 0.00364 2.81811 D32 -1.29579 -0.00000 -0.00063 0.00072 0.00009 -1.29570 D33 0.75758 -0.00001 0.00061 0.00106 0.00167 0.75925 D34 0.68148 0.00002 0.00148 0.00227 0.00375 0.68523 D35 2.85441 0.00000 -0.00062 0.00081 0.00020 2.85461 D36 -1.37540 -0.00001 0.00062 0.00116 0.00178 -1.37362 D37 -1.31264 0.00002 0.00205 0.00228 0.00433 -1.30830 D38 0.86030 -0.00000 -0.00005 0.00083 0.00078 0.86108 D39 2.91367 -0.00001 0.00119 0.00117 0.00236 2.91603 D40 -3.02302 0.00002 0.01321 0.00921 0.02243 -3.00059 D41 0.15923 0.00003 0.01526 0.01080 0.02606 0.18529 D42 1.09170 0.00002 0.01427 0.01003 0.02430 1.11600 D43 -2.00924 0.00003 0.01632 0.01161 0.02793 -1.98130 D44 -0.94314 0.00004 0.01396 0.01003 0.02398 -0.91915 D45 2.23911 0.00004 0.01601 0.01161 0.02762 2.26673 D46 3.05461 -0.00001 0.00176 -0.00021 0.00155 3.05616 D47 -1.18621 -0.00001 0.00327 0.00022 0.00349 -1.18272 D48 -1.06035 -0.00000 0.00043 -0.00108 -0.00065 -1.06101 D49 0.98202 -0.00001 0.00194 -0.00065 0.00128 0.98330 D50 0.97635 0.00000 0.00070 -0.00067 0.00003 0.97639 D51 3.01872 -0.00001 0.00221 -0.00024 0.00197 3.02069 D52 -3.09959 0.00000 0.00327 0.00204 0.00531 -3.09428 D53 0.00359 0.00000 0.00131 0.00054 0.00185 0.00544 Item Value Threshold Converged? Maximum Force 0.000243 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.042741 0.010000 NO RMS Displacement 0.007450 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395044 0.000000 3 C 1.396644 2.411447 0.000000 4 C 2.417036 1.396046 2.780414 0.000000 5 C 2.422060 2.788619 1.394971 2.407726 0.000000 6 C 4.332099 3.818031 3.829744 2.525505 2.548857 7 C 2.817409 2.436043 2.431514 1.401352 1.402717 8 C 5.148769 4.732966 4.537379 3.531237 3.269587 9 C 6.571127 5.990674 6.028843 4.679625 4.731914 10 N 5.413670 5.370327 4.477015 4.380802 3.230951 11 O 7.411073 6.884947 6.851727 5.660950 5.623730 12 O 7.130450 6.444235 6.642106 5.063716 5.316179 13 H 1.086861 2.157651 2.159010 3.403812 3.407249 14 H 2.157193 1.086997 3.399772 2.153845 3.875581 15 H 2.156483 3.398209 1.087085 3.867482 2.151172 16 H 3.400185 2.152255 3.868554 1.088164 3.395162 17 H 3.404117 3.873671 2.153334 3.391831 1.085126 18 H 4.802997 3.995785 4.570228 2.605831 3.425369 19 H 4.841960 4.505645 4.142021 3.310800 2.802025 20 H 4.905792 4.421478 4.484685 3.342229 3.429670 21 H 6.119020 6.087651 5.209532 5.143993 4.072788 22 H 5.984982 5.975737 4.951843 4.938604 3.640079 23 H 8.280507 7.684875 7.742606 6.410514 6.482403 6 7 8 9 10 6 C 0.000000 7 C 1.514850 0.000000 8 C 1.540311 2.558395 0.000000 9 C 2.532079 3.875243 1.533050 0.000000 10 N 2.481041 3.152325 1.469664 2.479145 0.000000 11 O 3.728938 4.899353 2.384813 1.361018 2.910279 12 O 2.858154 4.341187 2.458908 1.211152 3.417122 13 H 5.418951 3.904266 6.201685 7.635145 6.405137 14 H 4.678890 3.416158 5.579900 6.729899 6.340330 15 H 4.698564 3.412194 5.284291 6.792908 4.952828 16 H 2.715078 2.154420 3.681757 4.529877 4.809423 17 H 2.751363 2.152758 3.211450 4.617886 2.729051 18 H 1.094253 2.146831 2.151376 2.596273 3.392287 19 H 1.098324 2.164281 2.152663 2.876265 2.629061 20 H 2.166256 2.687955 1.096832 2.132052 2.074359 21 H 3.367938 4.019531 2.054451 2.694569 1.018335 22 H 2.745004 3.617681 2.051092 2.655699 1.020115 23 H 4.408885 5.690479 3.218511 1.882558 3.763634 11 12 13 14 15 11 O 0.000000 12 O 2.253218 0.000000 13 H 8.432670 8.211896 0.000000 14 H 7.595938 7.128747 2.489566 0.000000 15 H 7.544221 7.448610 2.487652 4.300939 0.000000 16 H 5.523794 4.762152 4.299051 2.473268 4.955625 17 H 5.444135 5.226498 4.301869 4.960641 2.475067 18 H 3.863052 2.580807 5.868194 4.665187 5.528957 19 H 4.129151 2.947495 5.909191 5.414037 4.871934 20 H 2.565010 3.164473 5.900802 5.173517 5.270916 21 H 2.612359 3.769380 7.064234 7.016424 5.617359 22 H 3.204883 3.319311 6.987801 6.974242 5.358473 23 H 0.976121 2.279857 9.315826 8.356197 8.453006 16 17 18 19 20 16 H 0.000000 17 H 4.292493 0.000000 18 H 2.346354 3.783616 0.000000 19 H 3.573784 2.692100 1.748692 0.000000 20 H 3.454890 3.589937 2.603143 3.050937 0.000000 21 H 5.521253 3.572733 4.172216 3.598123 2.337122 22 H 5.348932 2.949725 3.621025 2.474430 2.927574 23 H 6.166068 6.288873 4.383976 4.707246 3.472016 21 22 23 21 H 0.000000 22 H 1.636379 0.000000 23 H 3.473733 3.884969 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.768207 0.040383 -0.379261 2 6 0 3.127884 -1.192392 -0.507325 3 6 0 3.059587 1.134387 0.122362 4 6 0 1.788891 -1.325214 -0.135305 5 6 0 1.721774 0.998032 0.493321 6 6 0 -0.388453 -0.407166 0.756062 7 6 0 1.065831 -0.235548 0.368282 8 6 0 -1.374613 0.240714 -0.234038 9 6 0 -2.784361 -0.335976 -0.060017 10 7 0 -1.375737 1.703804 -0.095197 11 8 0 -3.612481 0.103386 -1.046703 12 8 0 -3.172472 -1.048553 0.839145 13 1 0 4.811411 0.147927 -0.664614 14 1 0 3.669461 -2.052504 -0.892638 15 1 0 3.550829 2.098511 0.226773 16 1 0 1.298033 -2.291537 -0.232148 17 1 0 1.172872 1.855476 0.868810 18 1 0 -0.626745 -1.472539 0.830798 19 1 0 -0.578856 0.012400 1.753071 20 1 0 -1.057815 0.017077 -1.260033 21 1 0 -1.970150 2.120986 -0.809087 22 1 0 -1.774305 1.961757 0.807708 23 1 0 -4.493435 -0.266162 -0.846284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780263 0.4436720 0.4074840 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.8326277370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785553354 A.U. after 10 cycles Convg = 0.9889D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510249 RMS 0.000064388 Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 6.35D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00016 0.00117 0.00382 0.00732 0.01579 Eigenvalues --- 0.01917 0.01946 0.01962 0.01984 0.02005 Eigenvalues --- 0.02008 0.02012 0.02024 0.03956 0.04094 Eigenvalues --- 0.04310 0.04553 0.05192 0.05374 0.06157 Eigenvalues --- 0.06951 0.09683 0.13110 0.15916 0.15988 Eigenvalues --- 0.15999 0.16001 0.16028 0.16050 0.16310 Eigenvalues --- 0.16651 0.17895 0.19753 0.21940 0.22010 Eigenvalues --- 0.22161 0.23176 0.23663 0.25135 0.27291 Eigenvalues --- 0.29481 0.33745 0.34257 0.34293 0.34437 Eigenvalues --- 0.34883 0.40128 0.40191 0.42126 0.43376 Eigenvalues --- 0.43838 0.43906 0.43922 0.43936 0.43969 Eigenvalues --- 0.44009 0.44320 0.44420 0.44656 0.49401 Eigenvalues --- 0.64836 0.81215 1.037271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.00220 4.00810 -3.38005 0.08477 0.16071 DIIS coeff's: -0.12255 0.24453 -0.09705 -0.10118 0.16767 DIIS coeff's: 0.05335 -0.01435 -0.01588 0.00972 Cosine: 0.818 > 0.500 Length: 1.015 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00974207 RMS(Int)= 0.00011050 Iteration 2 RMS(Cart)= 0.00011844 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63625 -0.00001 0.00005 0.00002 0.00007 2.63633 R2 2.63927 -0.00001 0.00000 -0.00005 -0.00005 2.63923 R3 2.05387 0.00004 -0.00014 0.00001 -0.00013 2.05374 R4 2.63814 -0.00002 0.00000 -0.00004 -0.00004 2.63811 R5 2.05413 0.00005 -0.00016 0.00002 -0.00014 2.05399 R6 2.63611 -0.00004 0.00012 -0.00002 0.00009 2.63621 R7 2.05429 0.00006 -0.00019 0.00002 -0.00017 2.05412 R8 2.64817 0.00000 0.00000 0.00002 0.00002 2.64820 R9 2.05633 0.00005 -0.00013 0.00002 -0.00010 2.05623 R10 2.65075 -0.00002 -0.00007 -0.00005 -0.00012 2.65063 R11 2.05059 0.00003 -0.00003 0.00005 0.00002 2.05061 R12 2.86265 -0.00002 0.00002 -0.00004 -0.00002 2.86263 R13 2.91077 -0.00003 0.00016 -0.00018 -0.00002 2.91075 R14 2.06784 -0.00002 0.00016 0.00010 0.00026 2.06810 R15 2.07553 -0.00003 0.00003 -0.00011 -0.00008 2.07546 R16 2.89704 -0.00051 0.00131 -0.00044 0.00087 2.89791 R17 2.77726 0.00025 -0.00089 0.00014 -0.00075 2.77651 R18 2.07271 -0.00001 -0.00010 -0.00022 -0.00032 2.07239 R19 2.57195 0.00005 -0.00022 -0.00001 -0.00023 2.57172 R20 2.28874 0.00011 -0.00018 0.00013 -0.00005 2.28869 R21 1.92437 0.00004 -0.00008 -0.00001 -0.00009 1.92428 R22 1.92774 0.00001 -0.00007 -0.00005 -0.00011 1.92762 R23 1.84460 -0.00023 0.00024 -0.00013 0.00011 1.84471 A1 2.08551 0.00000 -0.00000 -0.00000 -0.00000 2.08550 A2 2.09890 0.00001 -0.00008 -0.00000 -0.00008 2.09882 A3 2.09877 -0.00001 0.00008 0.00001 0.00009 2.09886 A4 2.09422 -0.00002 0.00007 0.00000 0.00007 2.09430 A5 2.09796 0.00002 -0.00012 0.00002 -0.00010 2.09786 A6 2.09099 -0.00000 0.00006 -0.00002 0.00003 2.09102 A7 2.10079 0.00002 -0.00013 0.00001 -0.00013 2.10066 A8 2.09431 -0.00000 0.00004 0.00004 0.00007 2.09438 A9 2.08808 -0.00001 0.00010 -0.00004 0.00005 2.08814 A10 2.11375 0.00000 -0.00004 -0.00001 -0.00005 2.11370 A11 2.08682 0.00000 -0.00004 -0.00001 -0.00006 2.08677 A12 2.08260 -0.00001 0.00008 0.00003 0.00010 2.08270 A13 2.10682 -0.00001 0.00014 0.00001 0.00015 2.10697 A14 2.09428 0.00001 -0.00016 0.00002 -0.00014 2.09414 A15 2.08197 0.00001 0.00002 -0.00003 -0.00001 2.08196 A16 1.98498 -0.00003 0.00002 0.00008 0.00010 1.98507 A17 1.91436 0.00000 0.00012 -0.00023 -0.00011 1.91425 A18 1.93427 0.00002 0.00003 0.00009 0.00013 1.93439 A19 1.89020 0.00000 -0.00001 0.00014 0.00013 1.89032 A20 1.88792 -0.00001 0.00040 -0.00006 0.00034 1.88826 A21 1.84645 0.00002 -0.00061 -0.00003 -0.00064 1.84581 A22 2.06528 0.00001 -0.00004 0.00000 -0.00004 2.06524 A23 2.09352 -0.00001 0.00015 -0.00002 0.00013 2.09365 A24 2.12438 -0.00000 -0.00011 0.00002 -0.00009 2.12429 A25 1.93644 0.00003 -0.00029 -0.00012 -0.00041 1.93603 A26 1.93746 -0.00002 0.00023 0.00006 0.00028 1.93774 A27 1.90773 0.00000 0.00016 0.00053 0.00069 1.90843 A28 1.94235 -0.00001 -0.00071 -0.00198 -0.00269 1.93966 A29 1.87034 0.00003 -0.00003 0.00141 0.00138 1.87172 A30 1.86667 -0.00002 0.00069 0.00020 0.00089 1.86756 A31 1.93456 0.00011 0.00002 -0.00019 -0.00017 1.93439 A32 2.21463 0.00001 -0.00033 -0.00023 -0.00056 2.21408 A33 2.13313 -0.00012 0.00027 0.00031 0.00057 2.13370 A34 1.91990 -0.00003 0.00080 0.00010 0.00090 1.92080 A35 1.91309 -0.00005 0.00042 0.00025 0.00067 1.91377 A36 1.86381 0.00001 0.00060 0.00050 0.00110 1.86490 A37 1.85258 -0.00002 0.00023 0.00013 0.00035 1.85293 D1 0.00006 -0.00000 0.00010 -0.00009 0.00000 0.00006 D2 -3.13730 0.00000 -0.00004 -0.00007 -0.00011 -3.13742 D3 3.13821 -0.00001 0.00012 -0.00006 0.00007 3.13827 D4 0.00085 0.00000 -0.00002 -0.00003 -0.00005 0.00080 D5 0.00012 -0.00000 -0.00004 0.00010 0.00006 0.00018 D6 3.14026 -0.00000 0.00002 0.00007 0.00010 3.14035 D7 -3.13804 0.00000 -0.00006 0.00006 -0.00000 -3.13804 D8 0.00210 -0.00000 -0.00000 0.00004 0.00003 0.00213 D9 0.00094 0.00000 -0.00001 -0.00003 -0.00003 0.00091 D10 -3.13482 0.00000 -0.00001 0.00001 -0.00001 -3.13483 D11 3.13831 -0.00000 0.00013 -0.00005 0.00008 3.13840 D12 0.00255 -0.00000 0.00013 -0.00002 0.00011 0.00266 D13 -0.00128 0.00000 -0.00012 0.00002 -0.00010 -0.00138 D14 -3.12609 -0.00000 -0.00020 0.00002 -0.00018 -3.12627 D15 -3.14142 0.00001 -0.00017 0.00004 -0.00013 -3.14156 D16 0.01695 -0.00000 -0.00026 0.00005 -0.00021 0.01673 D17 -0.00205 0.00000 -0.00014 0.00014 -0.00000 -0.00206 D18 3.13513 -0.00001 0.00023 0.00022 0.00045 3.13558 D19 3.13372 0.00000 -0.00013 0.00011 -0.00003 3.13369 D20 -0.01228 -0.00001 0.00023 0.00019 0.00043 -0.01186 D21 0.00222 -0.00000 0.00020 -0.00014 0.00007 0.00228 D22 -3.13488 0.00001 -0.00018 -0.00022 -0.00040 -3.13528 D23 3.12715 0.00000 0.00029 -0.00014 0.00015 3.12730 D24 -0.00995 0.00002 -0.00009 -0.00022 -0.00031 -0.01026 D25 -1.85906 0.00002 0.00514 0.00104 0.00618 -1.85288 D26 1.27796 0.00001 0.00553 0.00113 0.00665 1.28461 D27 0.26041 0.00001 0.00522 0.00111 0.00633 0.26674 D28 -2.88575 -0.00001 0.00560 0.00120 0.00680 -2.87895 D29 2.29277 0.00005 0.00458 0.00099 0.00556 2.29833 D30 -0.85339 0.00004 0.00496 0.00107 0.00603 -0.84736 D31 2.81811 0.00002 0.00120 0.00374 0.00494 2.82305 D32 -1.29570 0.00001 0.00022 0.00115 0.00137 -1.29433 D33 0.75925 -0.00003 0.00130 0.00176 0.00306 0.76231 D34 0.68523 0.00003 0.00104 0.00388 0.00492 0.69015 D35 2.85461 0.00003 0.00007 0.00128 0.00135 2.85596 D36 -1.37362 -0.00001 0.00115 0.00190 0.00304 -1.37058 D37 -1.30830 0.00001 0.00155 0.00388 0.00543 -1.30288 D38 0.86108 0.00001 0.00057 0.00128 0.00185 0.86293 D39 2.91603 -0.00004 0.00165 0.00189 0.00354 2.91957 D40 -3.00059 0.00001 0.00683 0.01591 0.02275 -2.97784 D41 0.18529 0.00002 0.00769 0.01867 0.02636 0.21165 D42 1.11600 0.00002 0.00728 0.01736 0.02463 1.14063 D43 -1.98130 0.00003 0.00814 0.02011 0.02824 -1.95306 D44 -0.91915 0.00004 0.00685 0.01735 0.02420 -0.89495 D45 2.26673 0.00005 0.00771 0.02010 0.02781 2.29454 D46 3.05616 -0.00001 0.00205 -0.00025 0.00181 3.05796 D47 -1.18272 -0.00005 0.00350 0.00057 0.00407 -1.17865 D48 -1.06101 0.00000 0.00132 -0.00179 -0.00047 -1.06148 D49 0.98330 -0.00004 0.00276 -0.00098 0.00179 0.98509 D50 0.97639 0.00001 0.00131 -0.00104 0.00026 0.97665 D51 3.02069 -0.00002 0.00275 -0.00023 0.00252 3.02322 D52 -3.09428 -0.00001 0.00191 0.00365 0.00557 -3.08871 D53 0.00544 -0.00002 0.00109 0.00103 0.00212 0.00756 Item Value Threshold Converged? Maximum Force 0.000510 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.051365 0.010000 NO RMS Displacement 0.009746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395084 0.000000 3 C 1.396620 2.411457 0.000000 4 C 2.417102 1.396025 2.780512 0.000000 5 C 2.421994 2.788481 1.395020 2.407654 0.000000 6 C 4.332129 3.818058 3.829762 2.525605 2.548733 7 C 2.817442 2.436002 2.431606 1.401365 1.402655 8 C 5.149064 4.731027 4.539911 3.528524 3.272833 9 C 6.573076 5.991785 6.031244 4.680163 4.733975 10 N 5.412701 5.367076 4.478907 4.377244 3.234048 11 O 7.407501 6.874820 6.855059 5.649788 5.628838 12 O 7.137482 6.456673 6.642864 5.076621 5.314229 13 H 1.086794 2.157580 2.158986 3.403765 3.407185 14 H 2.157105 1.086924 3.399670 2.153785 3.875371 15 H 2.156432 3.398169 1.086995 3.867490 2.151174 16 H 3.400167 2.152156 3.868597 1.088109 3.395081 17 H 3.404026 3.873545 2.153301 3.391781 1.085136 18 H 4.803065 3.996338 4.569857 2.606697 3.424696 19 H 4.841884 4.506778 4.140669 3.312489 2.800006 20 H 4.908718 4.419861 4.491614 3.338765 3.437312 21 H 6.119579 6.084967 5.213778 5.140696 4.077994 22 H 5.980410 5.970876 4.948189 4.934327 3.637182 23 H 8.279434 7.679552 7.745792 6.404446 6.486410 6 7 8 9 10 6 C 0.000000 7 C 1.514841 0.000000 8 C 1.540300 2.558461 0.000000 9 C 2.532092 3.876248 1.533510 0.000000 10 N 2.480951 3.151658 1.469267 2.476921 0.000000 11 O 3.727108 4.896472 2.384969 1.360896 2.920704 12 O 2.859990 4.345786 2.458971 1.211124 3.404481 13 H 5.418914 3.904233 6.201946 7.637189 6.404100 14 H 4.678927 3.416075 5.576831 6.730685 6.335842 15 H 4.698452 3.412184 5.287899 6.795591 4.956330 16 H 2.715328 2.154451 3.677027 4.529540 4.804313 17 H 2.751188 2.152706 3.217194 4.620326 2.736589 18 H 1.094391 2.146845 2.151565 2.597982 3.392440 19 H 1.098284 2.164334 2.152881 2.873698 2.630215 20 H 2.166631 2.689791 1.096663 2.133371 2.074554 21 H 3.368224 4.019899 2.054676 2.692578 1.018285 22 H 2.743549 3.614344 2.051160 2.654022 1.020054 23 H 4.408232 5.689485 3.218851 1.882734 3.768256 11 12 13 14 15 11 O 0.000000 12 O 2.253439 0.000000 13 H 8.428891 8.219322 0.000000 14 H 7.581661 7.144941 2.489360 0.000000 15 H 7.551578 7.445963 2.487701 4.300794 0.000000 16 H 5.506359 4.780988 4.298897 2.473161 4.955578 17 H 5.456506 5.217830 4.301795 4.960443 2.474994 18 H 3.856633 2.593696 5.868172 4.666032 5.528255 19 H 4.132232 2.936983 5.909050 5.415751 4.869792 20 H 2.556485 3.172171 5.903768 5.169549 5.279841 21 H 2.625127 3.756992 7.064795 7.011954 5.623903 22 H 3.223015 3.299914 6.983022 6.969021 5.355226 23 H 0.976179 2.280647 9.314656 8.348152 8.458731 16 17 18 19 20 16 H 0.000000 17 H 4.292457 0.000000 18 H 2.348142 3.782580 0.000000 19 H 3.576696 2.688360 1.748350 0.000000 20 H 3.446791 3.600943 2.602523 3.051568 0.000000 21 H 5.515493 3.582753 4.172662 3.598928 2.338276 22 H 5.344856 2.948504 3.620888 2.473612 2.927987 23 H 6.155846 6.297214 4.381315 4.708535 3.467669 21 22 23 21 H 0.000000 22 H 1.636957 0.000000 23 H 3.478820 3.895437 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.768898 0.036868 -0.377838 2 6 0 3.126615 -1.195077 -0.504502 3 6 0 3.061887 1.132643 0.122119 4 6 0 1.787312 -1.325351 -0.132772 5 6 0 1.723717 0.998727 0.492860 6 6 0 -0.388695 -0.402636 0.757324 7 6 0 1.065824 -0.233883 0.369199 8 6 0 -1.374348 0.237749 -0.238127 9 6 0 -2.785823 -0.333201 -0.055354 10 7 0 -1.374574 1.701578 -0.111839 11 8 0 -3.606936 0.074866 -1.060984 12 8 0 -3.180488 -1.014009 0.865277 13 1 0 4.812287 0.142280 -0.663058 14 1 0 3.666956 -2.056415 -0.888600 15 1 0 3.554510 2.096086 0.225366 16 1 0 1.295071 -2.291014 -0.228560 17 1 0 1.176125 1.857519 0.867210 18 1 0 -0.626885 -1.467587 0.840002 19 1 0 -0.579731 0.023755 1.751267 20 1 0 -1.059368 0.004275 -1.262308 21 1 0 -1.969865 2.113723 -0.827849 22 1 0 -1.769303 1.967997 0.790226 23 1 0 -4.490699 -0.283561 -0.852612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3794826 0.4430548 0.4078218 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.7983635388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785556105 A.U. after 11 cycles Convg = 0.5610D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000808964 RMS 0.000103195 Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.67D-01 RLast= 6.64D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00022 0.00089 0.00385 0.00684 0.01579 Eigenvalues --- 0.01917 0.01947 0.01962 0.01984 0.02006 Eigenvalues --- 0.02008 0.02012 0.02025 0.03948 0.04102 Eigenvalues --- 0.04302 0.04553 0.05187 0.05395 0.06037 Eigenvalues --- 0.06965 0.09666 0.13114 0.15933 0.15988 Eigenvalues --- 0.15999 0.16000 0.16025 0.16080 0.16379 Eigenvalues --- 0.16628 0.17954 0.19694 0.21877 0.22019 Eigenvalues --- 0.22135 0.23378 0.23826 0.25168 0.27364 Eigenvalues --- 0.29453 0.33743 0.34257 0.34304 0.34439 Eigenvalues --- 0.34919 0.40003 0.40186 0.40637 0.43379 Eigenvalues --- 0.43851 0.43906 0.43927 0.43937 0.43976 Eigenvalues --- 0.44012 0.44253 0.44449 0.44643 0.51544 Eigenvalues --- 0.59378 0.71225 1.007691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70660 0.29340 Cosine: 0.987 > 0.500 Length: 0.903 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01087892 RMS(Int)= 0.00005815 Iteration 2 RMS(Cart)= 0.00006829 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63633 -0.00002 -0.00002 0.00008 0.00006 2.63638 R2 2.63923 0.00000 0.00001 -0.00002 -0.00001 2.63922 R3 2.05374 0.00009 0.00004 -0.00015 -0.00012 2.05363 R4 2.63811 -0.00002 0.00001 -0.00005 -0.00003 2.63807 R5 2.05399 0.00010 0.00004 -0.00015 -0.00011 2.05388 R6 2.63621 -0.00008 -0.00003 0.00004 0.00001 2.63622 R7 2.05412 0.00011 0.00005 -0.00017 -0.00012 2.05400 R8 2.64820 -0.00000 -0.00001 0.00004 0.00003 2.64823 R9 2.05623 0.00009 0.00003 -0.00012 -0.00009 2.05614 R10 2.65063 -0.00002 0.00003 -0.00022 -0.00019 2.65045 R11 2.05061 0.00004 -0.00001 -0.00006 -0.00007 2.05054 R12 2.86263 -0.00006 0.00000 -0.00038 -0.00037 2.86226 R13 2.91075 -0.00007 0.00001 0.00012 0.00012 2.91087 R14 2.06810 -0.00005 -0.00008 0.00018 0.00010 2.06820 R15 2.07546 -0.00005 0.00002 -0.00023 -0.00021 2.07525 R16 2.89791 -0.00081 -0.00025 -0.00071 -0.00097 2.89694 R17 2.77651 0.00045 0.00022 -0.00023 -0.00001 2.77650 R18 2.07239 -0.00001 0.00009 -0.00027 -0.00017 2.07222 R19 2.57172 0.00010 0.00007 0.00072 0.00079 2.57251 R20 2.28869 0.00019 0.00002 -0.00008 -0.00007 2.28863 R21 1.92428 0.00006 0.00003 -0.00006 -0.00003 1.92425 R22 1.92762 0.00002 0.00003 -0.00010 -0.00007 1.92755 R23 1.84471 -0.00025 -0.00003 -0.00041 -0.00044 1.84427 A1 2.08550 0.00001 0.00000 0.00008 0.00008 2.08558 A2 2.09882 0.00001 0.00002 -0.00007 -0.00004 2.09878 A3 2.09886 -0.00002 -0.00003 -0.00001 -0.00004 2.09882 A4 2.09430 -0.00003 -0.00002 -0.00002 -0.00004 2.09426 A5 2.09786 0.00003 0.00003 -0.00003 -0.00000 2.09786 A6 2.09102 -0.00000 -0.00001 0.00005 0.00004 2.09106 A7 2.10066 0.00003 0.00004 -0.00015 -0.00011 2.10055 A8 2.09438 -0.00001 -0.00002 0.00006 0.00004 2.09443 A9 2.08814 -0.00002 -0.00002 0.00009 0.00007 2.08821 A10 2.11370 0.00000 0.00001 -0.00007 -0.00006 2.11365 A11 2.08677 0.00001 0.00002 0.00004 0.00005 2.08682 A12 2.08270 -0.00002 -0.00003 0.00004 0.00001 2.08271 A13 2.10697 -0.00003 -0.00004 0.00011 0.00006 2.10703 A14 2.09414 0.00001 0.00004 -0.00035 -0.00031 2.09382 A15 2.08196 0.00002 0.00000 0.00025 0.00026 2.08222 A16 1.98507 -0.00009 -0.00003 -0.00125 -0.00128 1.98379 A17 1.91425 0.00001 0.00003 0.00034 0.00038 1.91462 A18 1.93439 0.00005 -0.00004 0.00035 0.00032 1.93471 A19 1.89032 0.00002 -0.00004 0.00034 0.00030 1.89062 A20 1.88826 -0.00003 -0.00010 0.00009 -0.00001 1.88825 A21 1.84581 0.00004 0.00019 0.00023 0.00042 1.84623 A22 2.06524 0.00002 0.00001 0.00005 0.00007 2.06530 A23 2.09365 0.00001 -0.00004 0.00038 0.00034 2.09399 A24 2.12429 -0.00003 0.00003 -0.00044 -0.00041 2.12388 A25 1.93603 0.00006 0.00012 0.00010 0.00022 1.93626 A26 1.93774 -0.00009 -0.00008 -0.00052 -0.00061 1.93713 A27 1.90843 0.00001 -0.00020 0.00033 0.00013 1.90855 A28 1.93966 0.00004 0.00079 -0.00165 -0.00086 1.93880 A29 1.87172 0.00002 -0.00041 0.00144 0.00103 1.87276 A30 1.86756 -0.00003 -0.00026 0.00041 0.00015 1.86771 A31 1.93439 0.00017 0.00005 0.00017 0.00022 1.93461 A32 2.21408 -0.00002 0.00016 -0.00039 -0.00022 2.21385 A33 2.13370 -0.00015 -0.00017 0.00009 -0.00008 2.13362 A34 1.92080 -0.00005 -0.00026 0.00058 0.00032 1.92112 A35 1.91377 -0.00011 -0.00020 0.00023 0.00003 1.91379 A36 1.86490 0.00002 -0.00032 0.00057 0.00024 1.86515 A37 1.85293 -0.00005 -0.00010 -0.00011 -0.00021 1.85272 D1 0.00006 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 D2 -3.13742 0.00001 0.00003 0.00024 0.00028 -3.13714 D3 3.13827 -0.00001 -0.00002 -0.00015 -0.00017 3.13810 D4 0.00080 0.00000 0.00001 0.00010 0.00012 0.00092 D5 0.00018 -0.00000 -0.00002 -0.00010 -0.00012 0.00005 D6 3.14035 -0.00001 -0.00003 -0.00008 -0.00011 3.14024 D7 -3.13804 0.00000 0.00000 0.00004 0.00004 -3.13800 D8 0.00213 -0.00000 -0.00001 0.00006 0.00005 0.00219 D9 0.00091 0.00000 0.00001 0.00009 0.00009 0.00100 D10 -3.13483 0.00000 0.00000 0.00024 0.00024 -3.13459 D11 3.13840 -0.00001 -0.00002 -0.00016 -0.00019 3.13821 D12 0.00266 -0.00001 -0.00003 -0.00001 -0.00005 0.00261 D13 -0.00138 0.00001 0.00003 0.00014 0.00017 -0.00121 D14 -3.12627 -0.00001 0.00005 -0.00041 -0.00036 -3.12663 D15 -3.14156 0.00001 0.00004 0.00012 0.00015 -3.14140 D16 0.01673 -0.00000 0.00006 -0.00043 -0.00037 0.01636 D17 -0.00206 0.00000 0.00000 -0.00005 -0.00005 -0.00211 D18 3.13558 -0.00002 -0.00013 -0.00140 -0.00153 3.13404 D19 3.13369 0.00000 0.00001 -0.00020 -0.00019 3.13350 D20 -0.01186 -0.00002 -0.00012 -0.00155 -0.00167 -0.01353 D21 0.00228 -0.00001 -0.00002 -0.00006 -0.00008 0.00220 D22 -3.13528 0.00002 0.00012 0.00131 0.00143 -3.13385 D23 3.12730 0.00000 -0.00004 0.00048 0.00044 3.12773 D24 -0.01026 0.00003 0.00009 0.00185 0.00194 -0.00832 D25 -1.85288 0.00001 -0.00181 0.01547 0.01366 -1.83923 D26 1.28461 -0.00001 -0.00195 0.01408 0.01212 1.29674 D27 0.26674 -0.00001 -0.00186 0.01530 0.01344 0.28018 D28 -2.87895 -0.00004 -0.00200 0.01390 0.01191 -2.86704 D29 2.29833 0.00007 -0.00163 0.01599 0.01436 2.31269 D30 -0.84736 0.00005 -0.00177 0.01460 0.01283 -0.83453 D31 2.82305 0.00002 -0.00145 0.00608 0.00463 2.82767 D32 -1.29433 0.00004 -0.00040 0.00364 0.00324 -1.29109 D33 0.76231 -0.00005 -0.00090 0.00404 0.00314 0.76545 D34 0.69015 0.00005 -0.00144 0.00622 0.00478 0.69494 D35 2.85596 0.00007 -0.00040 0.00379 0.00340 2.85936 D36 -1.37058 -0.00002 -0.00089 0.00419 0.00330 -1.36728 D37 -1.30288 0.00000 -0.00159 0.00574 0.00415 -1.29873 D38 0.86293 0.00002 -0.00054 0.00331 0.00276 0.86569 D39 2.91957 -0.00007 -0.00104 0.00370 0.00266 2.92224 D40 -2.97784 -0.00002 -0.00667 0.01794 0.01126 -2.96658 D41 0.21165 -0.00000 -0.00773 0.02100 0.01326 0.22491 D42 1.14063 0.00003 -0.00723 0.01973 0.01250 1.15313 D43 -1.95306 0.00005 -0.00829 0.02279 0.01450 -1.93856 D44 -0.89495 0.00004 -0.00710 0.01928 0.01218 -0.88277 D45 2.29454 0.00006 -0.00816 0.02234 0.01418 2.30872 D46 3.05796 -0.00003 -0.00053 -0.00450 -0.00503 3.05294 D47 -1.17865 -0.00010 -0.00119 -0.00333 -0.00452 -1.18318 D48 -1.06148 -0.00000 0.00014 -0.00594 -0.00580 -1.06728 D49 0.98509 -0.00007 -0.00052 -0.00477 -0.00530 0.97979 D50 0.97665 0.00003 -0.00008 -0.00485 -0.00493 0.97172 D51 3.02322 -0.00004 -0.00074 -0.00369 -0.00443 3.01879 D52 -3.08871 -0.00003 -0.00163 0.00370 0.00207 -3.08664 D53 0.00756 -0.00005 -0.00062 0.00079 0.00017 0.00773 Item Value Threshold Converged? Maximum Force 0.000809 0.002500 YES RMS Force 0.000103 0.001667 YES Maximum Displacement 0.037154 0.010000 NO RMS Displacement 0.010884 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395115 0.000000 3 C 1.396614 2.411534 0.000000 4 C 2.417087 1.396007 2.780582 0.000000 5 C 2.421915 2.788452 1.395025 2.407632 0.000000 6 C 4.331823 3.818006 3.829339 2.525694 2.548182 7 C 2.817334 2.435961 2.431569 1.401381 1.402557 8 C 5.146076 4.724266 4.541621 3.521208 3.276947 9 C 6.571645 5.988495 6.032110 4.676770 4.735774 10 N 5.404959 5.356140 4.476727 4.367237 3.235514 11 O 7.402337 6.863277 6.857543 5.638184 5.634160 12 O 7.140652 6.463188 6.642441 5.083607 5.312396 13 H 1.086732 2.157531 2.158908 3.403679 3.407057 14 H 2.157084 1.086865 3.399673 2.153743 3.875283 15 H 2.156398 3.398188 1.086930 3.867496 2.151170 16 H 3.400138 2.152131 3.868618 1.088060 3.394993 17 H 3.403815 3.873481 2.153085 3.391821 1.085099 18 H 4.803661 3.998223 4.569242 2.609048 3.423389 19 H 4.842298 4.510097 4.137851 3.316642 2.795413 20 H 4.906271 4.409697 4.497591 3.327025 3.446586 21 H 6.107918 6.068984 5.209979 5.126673 4.079167 22 H 5.975967 5.965565 4.946231 4.930164 3.637540 23 H 8.275678 7.671228 7.747511 6.396198 6.490041 6 7 8 9 10 6 C 0.000000 7 C 1.514644 0.000000 8 C 1.540366 2.557281 0.000000 9 C 2.531918 3.875832 1.532997 0.000000 10 N 2.480483 3.147837 1.469259 2.475759 0.000000 11 O 3.726511 4.894284 2.385044 1.361312 2.926593 12 O 2.860960 4.348038 2.458334 1.211089 3.397913 13 H 5.418547 3.904063 6.198684 7.635549 6.395763 14 H 4.678962 3.416009 5.567942 6.726151 6.322709 15 H 4.697905 3.412094 5.291852 6.797559 4.957093 16 H 2.715629 2.154428 3.666454 4.524237 4.792441 17 H 2.750715 2.152745 3.227213 4.624895 2.747584 18 H 1.094444 2.146987 2.151884 2.600079 3.392707 19 H 1.098174 2.164305 2.152850 2.871486 2.630689 20 H 2.166714 2.689514 1.096571 2.133636 2.074590 21 H 3.367849 4.014690 2.054878 2.694155 1.018270 22 H 2.745078 3.613235 2.051145 2.650482 1.020017 23 H 4.407636 5.687928 3.218433 1.882785 3.771057 11 12 13 14 15 11 O 0.000000 12 O 2.253731 0.000000 13 H 8.423103 8.222641 0.000000 14 H 7.565622 7.153667 2.489289 0.000000 15 H 7.558129 7.443520 2.487637 4.300743 0.000000 16 H 5.488627 4.791539 4.298811 2.473174 4.955534 17 H 5.470169 5.212393 4.301503 4.960322 2.474720 18 H 3.854711 2.602391 5.868769 4.668620 5.527045 19 H 4.133417 2.930670 5.909465 5.420474 4.865295 20 H 2.552467 3.175640 5.901002 5.155103 5.289828 21 H 2.634864 3.753704 7.051965 6.992468 5.624091 22 H 3.228375 3.287830 6.977963 6.962641 5.354241 23 H 0.975947 2.280708 9.310401 8.336460 8.463370 16 17 18 19 20 16 H 0.000000 17 H 4.292466 0.000000 18 H 2.352172 3.780382 0.000000 19 H 3.583242 2.679591 1.748580 0.000000 20 H 3.427966 3.618483 2.601557 3.051706 0.000000 21 H 5.498756 3.595439 4.173426 3.600076 2.336864 22 H 5.340218 2.953434 3.623322 2.476449 2.927780 23 H 6.143107 6.306736 4.380879 4.708187 3.465148 21 22 23 21 H 0.000000 22 H 1.637063 0.000000 23 H 3.485395 3.896619 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.767323 0.033097 -0.378753 2 6 0 3.121798 -1.197070 -0.506550 3 6 0 3.064088 1.129620 0.124863 4 6 0 1.782982 -1.324822 -0.132271 5 6 0 1.726329 0.998164 0.497978 6 6 0 -0.389258 -0.397405 0.762381 7 6 0 1.065241 -0.232519 0.373290 8 6 0 -1.373037 0.232913 -0.241415 9 6 0 -2.786074 -0.330199 -0.050864 10 7 0 -1.368896 1.698161 -0.133001 11 8 0 -3.602685 0.055542 -1.069451 12 8 0 -3.186258 -0.986312 0.885141 13 1 0 4.810351 0.136487 -0.665793 14 1 0 3.659307 -2.058947 -0.893241 15 1 0 3.559277 2.091567 0.229088 16 1 0 1.288222 -2.289076 -0.228721 17 1 0 1.181948 1.857580 0.875461 18 1 0 -0.627771 -1.461430 0.856030 19 1 0 -0.581341 0.039888 1.751252 20 1 0 -1.058478 -0.014129 -1.262439 21 1 0 -1.958935 2.103823 -0.856994 22 1 0 -1.766961 1.976913 0.763813 23 1 0 -4.488155 -0.294306 -0.854922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3801945 0.4428490 0.4084765 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.8625500242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785561053 A.U. after 11 cycles Convg = 0.5978D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000707110 RMS 0.000096284 Step number 17 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 4.84D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00006 0.00085 0.00381 0.00607 0.01576 Eigenvalues --- 0.01912 0.01948 0.01963 0.01984 0.02006 Eigenvalues --- 0.02008 0.02012 0.02028 0.03951 0.04101 Eigenvalues --- 0.04318 0.04587 0.05214 0.05458 0.05850 Eigenvalues --- 0.06983 0.09616 0.13089 0.15954 0.15992 Eigenvalues --- 0.15999 0.16003 0.16024 0.16181 0.16390 Eigenvalues --- 0.16563 0.18001 0.19588 0.21789 0.22024 Eigenvalues --- 0.22087 0.23522 0.24282 0.25319 0.27423 Eigenvalues --- 0.29336 0.33182 0.34250 0.34305 0.34445 Eigenvalues --- 0.34881 0.37844 0.40187 0.40222 0.43383 Eigenvalues --- 0.43862 0.43906 0.43931 0.43936 0.44011 Eigenvalues --- 0.44019 0.44236 0.44527 0.44658 0.49961 Eigenvalues --- 0.64716 0.79039 1.043211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.03927 -1.43686 0.39759 Cosine: 0.998 > 0.500 Length: 1.154 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01712009 RMS(Int)= 0.00022505 Iteration 2 RMS(Cart)= 0.00025107 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63638 -0.00003 0.00003 0.00002 0.00005 2.63643 R2 2.63922 -0.00001 0.00001 -0.00002 -0.00002 2.63920 R3 2.05363 0.00013 -0.00007 -0.00002 -0.00009 2.05354 R4 2.63807 -0.00002 -0.00002 -0.00003 -0.00005 2.63802 R5 2.05388 0.00014 -0.00006 -0.00002 -0.00008 2.05380 R6 2.63622 -0.00007 -0.00003 0.00003 0.00001 2.63622 R7 2.05400 0.00015 -0.00006 -0.00003 -0.00009 2.05391 R8 2.64823 -0.00001 0.00002 -0.00001 0.00001 2.64824 R9 2.05614 0.00013 -0.00005 0.00000 -0.00005 2.05608 R10 2.65045 -0.00000 -0.00015 -0.00005 -0.00020 2.65025 R11 2.05054 0.00008 -0.00008 -0.00000 -0.00008 2.05046 R12 2.86226 0.00000 -0.00038 -0.00007 -0.00045 2.86181 R13 2.91087 -0.00005 0.00014 0.00004 0.00017 2.91104 R14 2.06820 -0.00004 0.00000 0.00023 0.00023 2.06843 R15 2.07525 -0.00004 -0.00018 -0.00020 -0.00039 2.07486 R16 2.89694 -0.00071 -0.00135 -0.00100 -0.00236 2.89459 R17 2.77650 0.00048 0.00028 0.00052 0.00081 2.77730 R18 2.07222 -0.00001 -0.00005 -0.00039 -0.00045 2.07177 R19 2.57251 -0.00017 0.00091 -0.00040 0.00051 2.57301 R20 2.28863 0.00026 -0.00005 0.00020 0.00015 2.28878 R21 1.92425 0.00007 0.00001 0.00005 0.00006 1.92431 R22 1.92755 0.00004 -0.00003 0.00002 -0.00001 1.92754 R23 1.84427 -0.00003 -0.00050 -0.00007 -0.00057 1.84370 A1 2.08558 0.00000 0.00008 -0.00000 0.00008 2.08566 A2 2.09878 0.00001 -0.00001 -0.00001 -0.00002 2.09876 A3 2.09882 -0.00002 -0.00007 0.00001 -0.00006 2.09876 A4 2.09426 -0.00002 -0.00007 0.00000 -0.00006 2.09419 A5 2.09786 0.00003 0.00004 0.00000 0.00004 2.09790 A6 2.09106 -0.00001 0.00003 -0.00001 0.00002 2.09108 A7 2.10055 0.00003 -0.00007 -0.00003 -0.00010 2.10045 A8 2.09443 -0.00001 0.00001 0.00001 0.00002 2.09445 A9 2.08821 -0.00002 0.00005 0.00002 0.00008 2.08829 A10 2.11365 0.00001 -0.00004 0.00001 -0.00003 2.11362 A11 2.08682 0.00001 0.00008 -0.00002 0.00006 2.08687 A12 2.08271 -0.00002 -0.00004 0.00000 -0.00003 2.08268 A13 2.10703 -0.00003 0.00001 0.00004 0.00005 2.10708 A14 2.09382 0.00002 -0.00027 -0.00010 -0.00037 2.09345 A15 2.08222 0.00001 0.00027 0.00006 0.00033 2.08255 A16 1.98379 -0.00001 -0.00137 -0.00033 -0.00170 1.98210 A17 1.91462 -0.00002 0.00044 -0.00019 0.00025 1.91487 A18 1.93471 0.00003 0.00028 0.00042 0.00070 1.93541 A19 1.89062 -0.00001 0.00026 0.00010 0.00036 1.89098 A20 1.88825 -0.00004 -0.00015 0.00014 -0.00001 1.88824 A21 1.84623 0.00004 0.00068 -0.00014 0.00055 1.84678 A22 2.06530 0.00001 0.00009 -0.00003 0.00006 2.06536 A23 2.09399 -0.00002 0.00030 0.00010 0.00040 2.09439 A24 2.12388 0.00001 -0.00039 -0.00007 -0.00047 2.12341 A25 1.93626 0.00004 0.00039 0.00020 0.00059 1.93685 A26 1.93713 -0.00004 -0.00074 -0.00023 -0.00098 1.93616 A27 1.90855 0.00001 -0.00014 0.00083 0.00069 1.90924 A28 1.93880 0.00000 0.00018 -0.00314 -0.00296 1.93583 A29 1.87276 0.00003 0.00053 0.00222 0.00274 1.87550 A30 1.86771 -0.00004 -0.00020 0.00028 0.00008 1.86779 A31 1.93461 0.00017 0.00029 0.00045 0.00074 1.93535 A32 2.21385 -0.00005 -0.00001 -0.00093 -0.00094 2.21291 A33 2.13362 -0.00012 -0.00031 0.00030 -0.00001 2.13361 A34 1.92112 -0.00006 -0.00002 0.00022 0.00020 1.92132 A35 1.91379 -0.00009 -0.00024 0.00008 -0.00015 1.91364 A36 1.86515 0.00001 -0.00018 0.00058 0.00040 1.86554 A37 1.85272 -0.00004 -0.00036 0.00002 -0.00034 1.85239 D1 0.00005 -0.00000 -0.00001 0.00008 0.00007 0.00012 D2 -3.13714 0.00001 0.00033 0.00006 0.00039 -3.13675 D3 3.13810 -0.00001 -0.00020 0.00010 -0.00010 3.13800 D4 0.00092 0.00000 0.00014 0.00008 0.00022 0.00113 D5 0.00005 -0.00000 -0.00015 -0.00004 -0.00019 -0.00013 D6 3.14024 -0.00001 -0.00015 -0.00002 -0.00017 3.14007 D7 -3.13800 0.00000 0.00004 -0.00005 -0.00001 -3.13801 D8 0.00219 -0.00000 0.00004 -0.00004 0.00000 0.00219 D9 0.00100 0.00000 0.00011 -0.00006 0.00005 0.00106 D10 -3.13459 0.00000 0.00025 0.00004 0.00029 -3.13431 D11 3.13821 -0.00001 -0.00023 -0.00004 -0.00027 3.13794 D12 0.00261 -0.00000 -0.00009 0.00005 -0.00004 0.00258 D13 -0.00121 0.00001 0.00021 -0.00003 0.00019 -0.00102 D14 -3.12663 -0.00001 -0.00030 -0.00023 -0.00053 -3.12716 D15 -3.14140 0.00001 0.00021 -0.00004 0.00017 -3.14123 D16 0.01636 -0.00000 -0.00030 -0.00024 -0.00054 0.01582 D17 -0.00211 0.00000 -0.00005 -0.00001 -0.00006 -0.00217 D18 3.13404 -0.00001 -0.00177 -0.00017 -0.00195 3.13210 D19 3.13350 0.00000 -0.00019 -0.00010 -0.00029 3.13321 D20 -0.01353 -0.00001 -0.00191 -0.00027 -0.00218 -0.01571 D21 0.00220 -0.00001 -0.00011 0.00005 -0.00006 0.00214 D22 -3.13385 0.00001 0.00164 0.00022 0.00186 -3.13199 D23 3.12773 0.00001 0.00039 0.00025 0.00064 3.12837 D24 -0.00832 0.00002 0.00214 0.00041 0.00256 -0.00576 D25 -1.83923 0.00001 0.01174 0.00624 0.01797 -1.82125 D26 1.29674 -0.00000 0.00996 0.00606 0.01602 1.31276 D27 0.28018 -0.00002 0.01145 0.00600 0.01745 0.29763 D28 -2.86704 -0.00003 0.00967 0.00583 0.01550 -2.85154 D29 2.31269 0.00004 0.01271 0.00597 0.01868 2.33138 D30 -0.83453 0.00003 0.01093 0.00580 0.01673 -0.81779 D31 2.82767 0.00002 0.00284 0.00504 0.00788 2.83555 D32 -1.29109 0.00002 0.00282 0.00096 0.00378 -1.28731 D33 0.76545 -0.00005 0.00205 0.00168 0.00372 0.76918 D34 0.69494 0.00005 0.00301 0.00542 0.00843 0.70337 D35 2.85936 0.00005 0.00299 0.00135 0.00434 2.86369 D36 -1.36728 -0.00002 0.00221 0.00206 0.00428 -1.36301 D37 -1.29873 0.00002 0.00215 0.00546 0.00761 -1.29112 D38 0.86569 0.00002 0.00213 0.00138 0.00352 0.86921 D39 2.92224 -0.00005 0.00136 0.00210 0.00346 2.92569 D40 -2.96658 0.00000 0.00266 0.02537 0.02803 -2.93856 D41 0.22491 0.00001 0.00330 0.02938 0.03268 0.25759 D42 1.15313 0.00003 0.00320 0.02779 0.03099 1.18412 D43 -1.93856 0.00003 0.00384 0.03180 0.03564 -1.90292 D44 -0.88277 0.00005 0.00304 0.02785 0.03089 -0.85188 D45 2.30872 0.00006 0.00368 0.03187 0.03555 2.34427 D46 3.05294 -0.00001 -0.00594 -0.00189 -0.00784 3.04510 D47 -1.18318 -0.00009 -0.00632 -0.00101 -0.00733 -1.19051 D48 -1.06728 0.00001 -0.00584 -0.00407 -0.00991 -1.07718 D49 0.97979 -0.00006 -0.00621 -0.00318 -0.00940 0.97040 D50 0.97172 0.00003 -0.00523 -0.00294 -0.00817 0.96355 D51 3.01879 -0.00005 -0.00561 -0.00205 -0.00766 3.01113 D52 -3.08664 -0.00004 -0.00007 0.00502 0.00495 -3.08169 D53 0.00773 -0.00004 -0.00067 0.00118 0.00051 0.00825 Item Value Threshold Converged? Maximum Force 0.000707 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.075979 0.010000 NO RMS Displacement 0.017130 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395139 0.000000 3 C 1.396606 2.411606 0.000000 4 C 2.417042 1.395982 2.780612 0.000000 5 C 2.421842 2.788438 1.395028 2.407591 0.000000 6 C 4.331464 3.817941 3.828834 2.525781 2.547551 7 C 2.817217 2.435928 2.431513 1.401389 1.402453 8 C 5.142209 4.715345 4.544000 3.511478 3.282524 9 C 6.569850 5.984707 6.032832 4.672897 4.737561 10 N 5.395275 5.342131 4.474433 4.354330 3.238008 11 O 7.392407 6.842630 6.860312 5.617256 5.641578 12 O 7.147885 6.478105 6.641341 5.099642 5.308187 13 H 1.086686 2.157504 2.158823 3.403593 3.406938 14 H 2.157096 1.086823 3.399701 2.153699 3.875226 15 H 2.156365 3.398211 1.086885 3.867480 2.151182 16 H 3.400106 2.152120 3.868618 1.088031 3.394892 17 H 3.403580 3.873429 2.152827 3.391869 1.085056 18 H 4.804257 4.000489 4.568269 2.611944 3.421591 19 H 4.843098 4.514516 4.134545 3.322049 2.789832 20 H 4.903384 4.396776 4.505615 3.312013 3.458912 21 H 6.092202 6.047500 5.204776 5.107805 4.080640 22 H 5.971777 5.959784 4.945662 4.925606 3.640033 23 H 8.268614 7.656784 7.749212 6.381781 6.494800 6 7 8 9 10 6 C 0.000000 7 C 1.514407 0.000000 8 C 1.540456 2.555741 0.000000 9 C 2.531482 3.875221 1.531749 0.000000 10 N 2.480074 3.143170 1.469685 2.472552 0.000000 11 O 3.724137 4.888983 2.384809 1.361580 2.940540 12 O 2.863402 4.353185 2.456687 1.211170 3.381126 13 H 5.418144 3.903900 6.194477 7.633523 6.385314 14 H 4.678991 3.415953 5.556174 6.721004 6.305775 15 H 4.697295 3.412009 5.297260 6.799514 4.958744 16 H 2.715938 2.154392 3.652316 4.518303 4.776951 17 H 2.750221 2.152820 3.240638 4.629831 2.762664 18 H 1.094565 2.147049 2.152319 2.603661 3.393355 19 H 1.097969 2.164443 2.152773 2.867392 2.631310 20 H 2.167122 2.689468 1.096334 2.134435 2.074844 21 H 3.367444 4.007648 2.055416 2.695172 1.018301 22 H 2.747808 3.613061 2.051411 2.642669 1.020009 23 H 4.405684 5.684222 3.217341 1.882571 3.777531 11 12 13 14 15 11 O 0.000000 12 O 2.254032 0.000000 13 H 8.412220 8.230268 0.000000 14 H 7.537484 7.173614 2.489291 0.000000 15 H 7.567790 7.437828 2.487542 4.300726 0.000000 16 H 5.457377 4.815762 4.298757 2.473189 4.955488 17 H 5.491370 5.199615 4.301173 4.960228 2.474403 18 H 3.847707 2.621430 5.869399 4.671777 5.525347 19 H 4.136354 2.917429 5.910313 5.426652 4.859902 20 H 2.542415 3.184241 5.897693 5.136574 5.303056 21 H 2.655991 3.742047 7.034669 6.966311 5.624230 22 H 3.243166 3.258195 6.973023 6.955286 5.355215 23 H 0.975645 2.280619 9.302588 8.316592 8.469849 16 17 18 19 20 16 H 0.000000 17 H 4.292495 0.000000 18 H 2.357235 3.777472 0.000000 19 H 3.591583 2.668656 1.748875 0.000000 20 H 3.403619 3.641464 2.600654 3.052001 0.000000 21 H 5.476278 3.612277 4.174682 3.601776 2.334507 22 H 5.334581 2.962462 3.627051 2.480918 2.927519 23 H 6.121408 6.320894 4.377539 4.708169 3.459084 21 22 23 21 H 0.000000 22 H 1.637322 0.000000 23 H 3.498207 3.901383 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.765370 0.026601 -0.379532 2 6 0 3.115704 -1.201733 -0.504199 3 6 0 3.066910 1.125968 0.124506 4 6 0 1.777447 -1.324769 -0.126447 5 6 0 1.729631 0.999148 0.500943 6 6 0 -0.390113 -0.388030 0.770089 7 6 0 1.064431 -0.229517 0.379442 8 6 0 -1.371310 0.224830 -0.247094 9 6 0 -2.786461 -0.324853 -0.043499 10 7 0 -1.361940 1.692312 -0.167195 11 8 0 -3.593061 0.012363 -1.087330 12 8 0 -3.197670 -0.929967 0.921735 13 1 0 4.807987 0.126343 -0.669170 14 1 0 3.649605 -2.065822 -0.890832 15 1 0 3.565422 2.086393 0.226431 16 1 0 1.279437 -2.287585 -0.220169 17 1 0 1.189351 1.860774 0.879155 18 1 0 -0.628729 -1.450400 0.881912 19 1 0 -0.584066 0.066965 1.750343 20 1 0 -1.057311 -0.043194 -1.262731 21 1 0 -1.944038 2.086343 -0.903971 22 1 0 -1.766054 1.989953 0.720792 23 1 0 -4.481842 -0.320987 -0.861878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3813212 0.4423992 0.4095238 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.9518353301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785569080 A.U. after 11 cycles Convg = 0.8016D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000427318 RMS 0.000088444 Step number 18 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 9.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00001 0.00092 0.00379 0.00571 0.01585 Eigenvalues --- 0.01919 0.01949 0.01963 0.01985 0.02007 Eigenvalues --- 0.02008 0.02013 0.02032 0.03976 0.04114 Eigenvalues --- 0.04368 0.04557 0.05227 0.05498 0.05644 Eigenvalues --- 0.06990 0.09583 0.13063 0.15953 0.15987 Eigenvalues --- 0.15998 0.16004 0.16009 0.16236 0.16331 Eigenvalues --- 0.16619 0.17928 0.19451 0.21553 0.22016 Eigenvalues --- 0.22042 0.23513 0.24427 0.25642 0.27544 Eigenvalues --- 0.29053 0.31624 0.34234 0.34311 0.34442 Eigenvalues --- 0.34531 0.37544 0.40186 0.40217 0.43377 Eigenvalues --- 0.43878 0.43906 0.43931 0.43936 0.44012 Eigenvalues --- 0.44017 0.44221 0.44525 0.44679 0.49452 Eigenvalues --- 0.58740 0.90639 1.183041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.48480 -3.42283 1.56683 0.37120 Cosine: 0.943 > 0.500 Length: 1.640 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01383958 RMS(Int)= 0.00026323 Iteration 2 RMS(Cart)= 0.00029532 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63643 -0.00003 -0.00007 0.00003 -0.00004 2.63639 R2 2.63920 -0.00002 0.00001 -0.00002 -0.00001 2.63919 R3 2.05354 0.00016 0.00014 0.00002 0.00016 2.05370 R4 2.63802 -0.00002 0.00001 -0.00004 -0.00003 2.63800 R5 2.05380 0.00017 0.00015 0.00003 0.00017 2.05397 R6 2.63622 -0.00006 -0.00005 -0.00002 -0.00007 2.63615 R7 2.05391 0.00018 0.00017 0.00001 0.00019 2.05410 R8 2.64824 -0.00001 -0.00005 0.00002 -0.00003 2.64821 R9 2.05608 0.00016 0.00014 0.00005 0.00018 2.05626 R10 2.65025 -0.00001 0.00011 -0.00012 -0.00001 2.65024 R11 2.05046 0.00013 0.00001 0.00010 0.00011 2.05057 R12 2.86181 0.00006 0.00006 -0.00008 -0.00002 2.86179 R13 2.91104 -0.00002 0.00002 -0.00007 -0.00005 2.91099 R14 2.06843 -0.00002 0.00005 0.00023 0.00028 2.06871 R15 2.07486 -0.00001 -0.00015 -0.00014 -0.00029 2.07457 R16 2.89459 -0.00043 -0.00194 -0.00057 -0.00252 2.89207 R17 2.77730 0.00042 0.00150 0.00029 0.00179 2.77909 R18 2.07177 -0.00000 -0.00021 -0.00043 -0.00063 2.07114 R19 2.57301 -0.00035 -0.00068 0.00000 -0.00068 2.57233 R20 2.28878 0.00027 0.00037 0.00007 0.00045 2.28923 R21 1.92431 0.00007 0.00018 0.00001 0.00019 1.92450 R22 1.92754 0.00005 0.00016 -0.00006 0.00011 1.92764 R23 1.84370 0.00028 -0.00004 0.00013 0.00009 1.84379 A1 2.08566 -0.00000 -0.00003 0.00003 0.00000 2.08567 A2 2.09876 0.00001 0.00008 -0.00003 0.00005 2.09881 A3 2.09876 -0.00001 -0.00005 0.00000 -0.00005 2.09870 A4 2.09419 -0.00001 -0.00005 -0.00001 -0.00007 2.09413 A5 2.09790 0.00002 0.00010 0.00000 0.00011 2.09801 A6 2.09108 -0.00001 -0.00005 0.00001 -0.00004 2.09104 A7 2.10045 0.00003 0.00012 -0.00005 0.00007 2.10053 A8 2.09445 -0.00001 -0.00008 0.00005 -0.00003 2.09442 A9 2.08829 -0.00002 -0.00004 -0.00000 -0.00004 2.08824 A10 2.11362 0.00001 0.00009 -0.00004 0.00005 2.11367 A11 2.08687 0.00001 0.00000 -0.00000 0.00000 2.08688 A12 2.08268 -0.00002 -0.00010 0.00005 -0.00005 2.08263 A13 2.10708 -0.00002 -0.00011 0.00003 -0.00009 2.10699 A14 2.09345 0.00004 0.00011 -0.00003 0.00008 2.09354 A15 2.08255 -0.00002 -0.00000 0.00001 0.00001 2.08256 A16 1.98210 0.00009 -0.00007 -0.00021 -0.00028 1.98182 A17 1.91487 -0.00005 -0.00032 -0.00027 -0.00059 1.91428 A18 1.93541 -0.00000 0.00038 0.00037 0.00075 1.93616 A19 1.89098 -0.00003 -0.00010 0.00020 0.00011 1.89109 A20 1.88824 -0.00005 -0.00012 0.00002 -0.00010 1.88814 A21 1.84678 0.00004 0.00024 -0.00010 0.00015 1.84692 A22 2.06536 0.00000 -0.00002 0.00005 0.00002 2.06538 A23 2.09439 -0.00004 -0.00012 0.00016 0.00004 2.09443 A24 2.12341 0.00004 0.00014 -0.00021 -0.00007 2.12334 A25 1.93685 0.00001 0.00060 -0.00004 0.00055 1.93740 A26 1.93616 0.00000 -0.00038 -0.00030 -0.00068 1.93548 A27 1.90924 0.00001 0.00051 0.00082 0.00133 1.91057 A28 1.93583 -0.00001 -0.00173 -0.00290 -0.00463 1.93120 A29 1.87550 0.00003 0.00155 0.00212 0.00367 1.87917 A30 1.86779 -0.00004 -0.00050 0.00046 -0.00004 1.86775 A31 1.93535 0.00017 0.00074 0.00062 0.00136 1.93671 A32 2.21291 -0.00010 -0.00076 -0.00107 -0.00183 2.21108 A33 2.13361 -0.00007 -0.00008 0.00026 0.00018 2.13379 A34 1.92132 -0.00006 -0.00066 0.00055 -0.00010 1.92122 A35 1.91364 -0.00007 -0.00053 -0.00018 -0.00072 1.91293 A36 1.86554 0.00001 -0.00029 0.00068 0.00039 1.86593 A37 1.85239 0.00001 -0.00023 0.00022 -0.00001 1.85238 D1 0.00012 -0.00000 0.00012 -0.00025 -0.00013 -0.00001 D2 -3.13675 0.00000 0.00009 -0.00008 0.00002 -3.13673 D3 3.13800 -0.00001 0.00015 -0.00025 -0.00011 3.13789 D4 0.00113 0.00000 0.00012 -0.00008 0.00004 0.00117 D5 -0.00013 -0.00000 -0.00007 0.00013 0.00006 -0.00007 D6 3.14007 -0.00000 -0.00008 0.00003 -0.00006 3.14001 D7 -3.13801 0.00000 -0.00009 0.00014 0.00004 -3.13797 D8 0.00219 -0.00000 -0.00011 0.00003 -0.00008 0.00211 D9 0.00106 0.00000 -0.00009 0.00011 0.00002 0.00107 D10 -3.13431 0.00000 -0.00003 0.00006 0.00003 -3.13428 D11 3.13794 -0.00000 -0.00007 -0.00006 -0.00013 3.13781 D12 0.00258 -0.00000 -0.00000 -0.00011 -0.00012 0.00246 D13 -0.00102 0.00001 -0.00001 0.00013 0.00012 -0.00091 D14 -3.12716 -0.00001 -0.00002 -0.00017 -0.00019 -3.12735 D15 -3.14123 0.00001 0.00000 0.00024 0.00024 -3.14099 D16 0.01582 -0.00000 -0.00001 -0.00007 -0.00007 0.01575 D17 -0.00217 0.00000 0.00001 0.00015 0.00016 -0.00201 D18 3.13210 0.00000 -0.00009 -0.00016 -0.00025 3.13185 D19 3.13321 0.00000 -0.00005 0.00020 0.00015 3.13336 D20 -0.01571 0.00000 -0.00015 -0.00011 -0.00026 -0.01597 D21 0.00214 -0.00001 0.00004 -0.00027 -0.00023 0.00192 D22 -3.13199 -0.00001 0.00014 0.00005 0.00019 -3.13181 D23 3.12837 0.00000 0.00005 0.00003 0.00008 3.12846 D24 -0.00576 0.00000 0.00015 0.00035 0.00050 -0.00527 D25 -1.82125 -0.00000 -0.00208 0.00404 0.00196 -1.81929 D26 1.31276 -0.00000 -0.00218 0.00372 0.00154 1.31430 D27 0.29763 -0.00001 -0.00248 0.00396 0.00147 0.29910 D28 -2.85154 -0.00001 -0.00259 0.00364 0.00105 -2.85049 D29 2.33138 0.00001 -0.00216 0.00389 0.00173 2.33311 D30 -0.81779 0.00001 -0.00226 0.00357 0.00131 -0.81648 D31 2.83555 0.00000 0.00090 0.00616 0.00706 2.84262 D32 -1.28731 0.00000 -0.00117 0.00218 0.00101 -1.28630 D33 0.76918 -0.00004 -0.00169 0.00306 0.00137 0.77054 D34 0.70337 0.00003 0.00143 0.00650 0.00793 0.71130 D35 2.86369 0.00003 -0.00064 0.00251 0.00187 2.86557 D36 -1.36301 -0.00002 -0.00117 0.00340 0.00224 -1.36077 D37 -1.29112 0.00002 0.00125 0.00651 0.00776 -1.28336 D38 0.86921 0.00002 -0.00082 0.00252 0.00170 0.87091 D39 2.92569 -0.00002 -0.00134 0.00341 0.00206 2.92776 D40 -2.93856 0.00003 0.01134 0.02820 0.03954 -2.89902 D41 0.25759 0.00001 0.01304 0.03210 0.04514 0.30273 D42 1.18412 0.00003 0.01263 0.03070 0.04333 1.22745 D43 -1.90292 0.00001 0.01433 0.03460 0.04893 -1.85399 D44 -0.85188 0.00007 0.01327 0.03049 0.04376 -0.80811 D45 2.34427 0.00005 0.01497 0.03439 0.04936 2.39363 D46 3.04510 0.00001 -0.00256 -0.00225 -0.00481 3.04029 D47 -1.19051 -0.00005 -0.00362 -0.00120 -0.00483 -1.19533 D48 -1.07718 0.00002 -0.00330 -0.00460 -0.00789 -1.08507 D49 0.97040 -0.00005 -0.00435 -0.00355 -0.00791 0.96249 D50 0.96355 0.00002 -0.00267 -0.00335 -0.00601 0.95754 D51 3.01113 -0.00004 -0.00372 -0.00230 -0.00603 3.00511 D52 -3.08169 -0.00005 0.00129 0.00503 0.00632 -3.07537 D53 0.00825 -0.00003 -0.00035 0.00128 0.00093 0.00918 Item Value Threshold Converged? Maximum Force 0.000427 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.083903 0.010000 NO RMS Displacement 0.013841 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395118 0.000000 3 C 1.396601 2.411586 0.000000 4 C 2.416965 1.395967 2.780507 0.000000 5 C 2.421857 2.788499 1.394991 2.407590 0.000000 6 C 4.331397 3.817943 3.828715 2.525786 2.547489 7 C 2.817163 2.435935 2.431418 1.401373 1.402448 8 C 5.141609 4.714241 4.544006 3.510300 3.282913 9 C 6.570217 5.986518 6.031599 4.674933 4.735764 10 N 5.393169 5.339947 4.472834 4.352542 3.237036 11 O 7.383351 6.826420 6.859360 5.600515 5.643405 12 O 7.157458 6.498047 6.639576 5.121152 5.302416 13 H 1.086771 2.157585 2.158856 3.403628 3.406994 14 H 2.157217 1.086914 3.399807 2.153735 3.875378 15 H 2.156423 3.398269 1.086983 3.867473 2.151203 16 H 3.400132 2.152187 3.868610 1.088128 3.394960 17 H 3.403671 3.873549 2.152893 3.391919 1.085113 18 H 4.803773 4.000093 4.567776 2.611604 3.421238 19 H 4.843716 4.515361 4.134848 3.322831 2.789972 20 H 4.904531 4.396808 4.507778 3.311720 3.461439 21 H 6.086920 6.042317 5.200468 5.103757 4.077768 22 H 5.973007 5.960769 4.947320 4.926647 3.642133 23 H 8.262850 7.646888 7.748120 6.371706 6.495271 6 7 8 9 10 6 C 0.000000 7 C 1.514394 0.000000 8 C 1.540431 2.555474 0.000000 9 C 2.530844 3.875236 1.530417 0.000000 10 N 2.480243 3.142159 1.470631 2.468267 0.000000 11 O 3.719620 4.882243 2.384508 1.361220 2.960324 12 O 2.867069 4.360067 2.454561 1.211407 3.357501 13 H 5.418161 3.903930 6.193935 7.634067 6.383125 14 H 4.679034 3.416018 5.554818 6.723756 6.303461 15 H 4.697254 3.412009 5.297693 6.797559 4.957455 16 H 2.715950 2.154427 3.650667 4.521774 4.775247 17 H 2.750157 2.152867 3.241874 4.626405 2.762796 18 H 1.094714 2.146719 2.152485 2.606632 3.394181 19 H 1.097815 2.164852 2.152560 2.862987 2.631630 20 H 2.167828 2.690789 1.095999 2.135778 2.075383 21 H 3.367515 4.005073 2.056258 2.693728 1.018400 22 H 2.749638 3.614795 2.051796 2.633622 1.020065 23 H 4.402565 5.679917 3.216508 1.882288 3.787445 11 12 13 14 15 11 O 0.000000 12 O 2.254026 0.000000 13 H 8.402835 8.240476 0.000000 14 H 7.516501 7.200311 2.489505 0.000000 15 H 7.571601 7.429923 2.487548 4.300910 0.000000 16 H 5.433726 4.848282 4.298899 2.473227 4.955578 17 H 5.501878 5.181734 4.301288 4.960438 2.474480 18 H 3.834786 2.645307 5.868999 4.671406 5.524944 19 H 4.139968 2.901857 5.911026 5.427630 4.860118 20 H 2.528866 3.195799 5.898906 5.135984 5.305822 21 H 2.683427 3.721746 7.028990 6.960783 5.620242 22 H 3.266806 3.217951 6.974208 6.956087 5.357050 23 H 0.975694 2.280580 9.296632 8.303787 8.471572 16 17 18 19 20 16 H 0.000000 17 H 4.292592 0.000000 18 H 2.356958 3.777195 0.000000 19 H 3.592424 2.668260 1.748967 0.000000 20 H 3.402024 3.644887 2.600740 3.052340 0.000000 21 H 5.472595 3.611226 4.175770 3.602786 2.333024 22 H 5.335305 2.965283 3.629159 2.483447 2.927336 23 H 6.107201 6.326271 4.370025 4.709005 3.451365 21 22 23 21 H 0.000000 22 H 1.637681 0.000000 23 H 3.513604 3.912094 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.765383 0.022483 -0.377946 2 6 0 3.115980 -1.207033 -0.491621 3 6 0 3.066457 1.126371 0.115437 4 6 0 1.777563 -1.326707 -0.113413 5 6 0 1.729017 1.002941 0.492289 6 6 0 -0.390659 -0.381926 0.773042 7 6 0 1.064140 -0.226949 0.381975 8 6 0 -1.370912 0.219296 -0.251927 9 6 0 -2.787102 -0.320129 -0.038384 10 7 0 -1.360499 1.688516 -0.188356 11 8 0 -3.581581 -0.039369 -1.107447 12 8 0 -3.210055 -0.869824 0.954819 13 1 0 4.808239 0.119755 -0.667875 14 1 0 3.650199 -2.074731 -0.869895 15 1 0 3.564860 2.087834 0.208806 16 1 0 1.279653 -2.290488 -0.198470 17 1 0 1.188395 1.867958 0.862348 18 1 0 -0.628369 -1.443455 0.895715 19 1 0 -0.586440 0.083234 1.747975 20 1 0 -1.057674 -0.060120 -1.264361 21 1 0 -1.938199 2.074769 -0.932809 22 1 0 -1.769357 1.995781 0.694229 23 1 0 -4.473913 -0.356686 -0.872856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3824246 0.4418714 0.4101349 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.9759920205 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785579751 A.U. after 11 cycles Convg = 0.9022D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000298050 RMS 0.000058152 Step number 19 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.13D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00102 0.00354 0.00546 0.01590 Eigenvalues --- 0.01913 0.01934 0.01962 0.01983 0.02004 Eigenvalues --- 0.02008 0.02013 0.02028 0.03318 0.04119 Eigenvalues --- 0.04268 0.04481 0.05148 0.05410 0.06017 Eigenvalues --- 0.06951 0.09644 0.13025 0.15529 0.15955 Eigenvalues --- 0.15998 0.15999 0.16004 0.16046 0.16281 Eigenvalues --- 0.16763 0.17797 0.19462 0.20472 0.21995 Eigenvalues --- 0.22053 0.22765 0.23537 0.25206 0.27486 Eigenvalues --- 0.29331 0.33755 0.34290 0.34323 0.34436 Eigenvalues --- 0.35345 0.40151 0.40193 0.43051 0.43469 Eigenvalues --- 0.43893 0.43913 0.43930 0.43937 0.43971 Eigenvalues --- 0.44049 0.44394 0.44495 0.44913 0.47786 Eigenvalues --- 0.53801 0.92433 0.985851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.14924 -0.45921 -0.69003 Cosine: 0.941 > 0.500 Length: 2.591 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04097635 RMS(Int)= 0.00195037 Iteration 2 RMS(Cart)= 0.00219425 RMS(Int)= 0.00001392 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00001324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63639 -0.00001 -0.00001 -0.00000 -0.00002 2.63637 R2 2.63919 -0.00002 -0.00002 -0.00009 -0.00011 2.63908 R3 2.05370 0.00010 0.00012 0.00031 0.00044 2.05414 R4 2.63800 -0.00001 -0.00007 -0.00008 -0.00014 2.63785 R5 2.05397 0.00011 0.00014 0.00034 0.00048 2.05445 R6 2.63615 -0.00003 -0.00008 -0.00007 -0.00014 2.63601 R7 2.05410 0.00011 0.00015 0.00035 0.00050 2.05460 R8 2.64821 -0.00000 -0.00002 -0.00001 -0.00003 2.64818 R9 2.05626 0.00010 0.00017 0.00037 0.00054 2.05681 R10 2.65024 0.00000 -0.00015 -0.00013 -0.00028 2.64997 R11 2.05057 0.00009 0.00007 0.00039 0.00045 2.05102 R12 2.86179 0.00006 -0.00034 0.00017 -0.00017 2.86162 R13 2.91099 0.00002 0.00006 -0.00003 0.00003 2.91103 R14 2.06871 -0.00001 0.00048 0.00027 0.00075 2.06946 R15 2.07457 0.00000 -0.00060 -0.00023 -0.00083 2.07374 R16 2.89207 -0.00016 -0.00452 -0.00184 -0.00636 2.88571 R17 2.77909 0.00021 0.00261 0.00169 0.00430 2.78339 R18 2.07114 0.00001 -0.00104 -0.00046 -0.00150 2.06964 R19 2.57233 -0.00018 -0.00043 -0.00132 -0.00176 2.57058 R20 2.28923 0.00018 0.00062 0.00059 0.00121 2.29043 R21 1.92450 0.00004 0.00026 0.00022 0.00047 1.92497 R22 1.92764 0.00004 0.00011 0.00015 0.00026 1.92791 R23 1.84379 0.00030 -0.00029 0.00064 0.00035 1.84415 A1 2.08567 -0.00000 0.00006 -0.00001 0.00005 2.08572 A2 2.09881 0.00001 0.00004 0.00005 0.00009 2.09890 A3 2.09870 -0.00000 -0.00011 -0.00004 -0.00014 2.09856 A4 2.09413 -0.00000 -0.00012 -0.00001 -0.00013 2.09400 A5 2.09801 0.00001 0.00015 0.00006 0.00022 2.09822 A6 2.09104 -0.00000 -0.00003 -0.00005 -0.00009 2.09095 A7 2.10053 0.00001 0.00002 0.00001 0.00003 2.10056 A8 2.09442 -0.00001 -0.00002 0.00001 -0.00001 2.09440 A9 2.08824 -0.00001 0.00000 -0.00002 -0.00002 2.08823 A10 2.11367 0.00000 0.00004 -0.00000 0.00003 2.11370 A11 2.08688 0.00000 0.00004 0.00001 0.00005 2.08692 A12 2.08263 -0.00001 -0.00008 -0.00000 -0.00008 2.08254 A13 2.10699 -0.00001 -0.00007 0.00002 -0.00005 2.10695 A14 2.09354 0.00004 -0.00016 0.00025 0.00009 2.09363 A15 2.08256 -0.00003 0.00024 -0.00026 -0.00002 2.08253 A16 1.98182 0.00012 -0.00149 0.00032 -0.00117 1.98064 A17 1.91428 -0.00005 -0.00051 -0.00065 -0.00116 1.91312 A18 1.93616 -0.00002 0.00134 0.00035 0.00169 1.93785 A19 1.89109 -0.00004 0.00037 -0.00018 0.00019 1.89128 A20 1.88814 -0.00004 -0.00012 -0.00007 -0.00019 1.88795 A21 1.84692 0.00003 0.00055 0.00022 0.00076 1.84768 A22 2.06538 -0.00000 0.00007 -0.00000 0.00006 2.06545 A23 2.09443 -0.00003 0.00032 0.00001 0.00033 2.09476 A24 2.12334 0.00004 -0.00040 -0.00000 -0.00040 2.12294 A25 1.93740 -0.00004 0.00104 0.00008 0.00105 1.93845 A26 1.93548 0.00002 -0.00145 -0.00031 -0.00179 1.93368 A27 1.91057 0.00001 0.00200 0.00106 0.00303 1.91360 A28 1.93120 0.00002 -0.00737 -0.00331 -0.01068 1.92052 A29 1.87917 0.00001 0.00611 0.00277 0.00886 1.88802 A30 1.86775 -0.00003 0.00001 -0.00016 -0.00011 1.86764 A31 1.93671 0.00015 0.00208 0.00181 0.00386 1.94057 A32 2.21108 -0.00014 -0.00275 -0.00228 -0.00508 2.20600 A33 2.13379 -0.00001 0.00020 0.00028 0.00044 2.13423 A34 1.92122 -0.00003 0.00002 -0.00032 -0.00029 1.92093 A35 1.91293 -0.00005 -0.00093 -0.00093 -0.00185 1.91107 A36 1.86593 -0.00000 0.00072 0.00001 0.00073 1.86666 A37 1.85238 0.00002 -0.00024 0.00025 0.00000 1.85238 D1 -0.00001 -0.00000 -0.00010 -0.00017 -0.00027 -0.00028 D2 -3.13673 0.00000 0.00029 -0.00005 0.00024 -3.13649 D3 3.13789 -0.00000 -0.00020 -0.00022 -0.00042 3.13747 D4 0.00117 -0.00000 0.00019 -0.00010 0.00010 0.00127 D5 -0.00007 -0.00000 -0.00006 0.00000 -0.00005 -0.00012 D6 3.14001 -0.00000 -0.00019 -0.00020 -0.00039 3.13962 D7 -3.13797 0.00000 0.00004 0.00005 0.00009 -3.13788 D8 0.00211 -0.00000 -0.00009 -0.00015 -0.00024 0.00186 D9 0.00107 0.00000 0.00006 0.00017 0.00023 0.00130 D10 -3.13428 0.00000 0.00023 0.00008 0.00031 -3.13396 D11 3.13781 -0.00000 -0.00033 0.00005 -0.00029 3.13753 D12 0.00246 -0.00000 -0.00016 -0.00004 -0.00020 0.00226 D13 -0.00091 0.00000 0.00026 0.00017 0.00043 -0.00047 D14 -3.12735 -0.00000 -0.00059 -0.00059 -0.00118 -3.12853 D15 -3.14099 0.00001 0.00039 0.00038 0.00077 -3.14022 D16 0.01575 -0.00000 -0.00046 -0.00038 -0.00084 0.01491 D17 -0.00201 0.00000 0.00014 0.00000 0.00015 -0.00186 D18 3.13185 0.00001 -0.00163 0.00055 -0.00108 3.13078 D19 3.13336 0.00000 -0.00003 0.00009 0.00006 3.13342 D20 -0.01597 0.00001 -0.00180 0.00064 -0.00116 -0.01713 D21 0.00192 -0.00000 -0.00030 -0.00017 -0.00048 0.00144 D22 -3.13181 -0.00001 0.00150 -0.00073 0.00076 -3.13104 D23 3.12846 0.00000 0.00054 0.00059 0.00113 3.12958 D24 -0.00527 -0.00000 0.00234 0.00003 0.00237 -0.00290 D25 -1.81929 0.00001 0.01465 0.00889 0.02354 -1.79575 D26 1.31430 0.00001 0.01282 0.00946 0.02228 1.33658 D27 0.29910 0.00000 0.01373 0.00840 0.02214 0.32124 D28 -2.85049 0.00001 0.01191 0.00897 0.02088 -2.82961 D29 2.33311 -0.00000 0.01488 0.00848 0.02337 2.35648 D30 -0.81648 0.00001 0.01306 0.00905 0.02211 -0.79438 D31 2.84262 -0.00001 0.01356 0.00973 0.02330 2.86591 D32 -1.28630 0.00001 0.00377 0.00532 0.00908 -1.27722 D33 0.77054 -0.00001 0.00414 0.00560 0.00974 0.78029 D34 0.71130 0.00000 0.01493 0.01048 0.02542 0.73672 D35 2.86557 0.00002 0.00515 0.00607 0.01121 2.87677 D36 -1.36077 0.00001 0.00552 0.00635 0.01187 -1.34891 D37 -1.28336 0.00001 0.01417 0.01035 0.02453 -1.25883 D38 0.87091 0.00002 0.00438 0.00594 0.01032 0.88123 D39 2.92776 0.00001 0.00476 0.00622 0.01097 2.93873 D40 -2.89902 0.00006 0.06478 0.03345 0.09823 -2.80078 D41 0.30273 0.00003 0.07443 0.03693 0.11134 0.41407 D42 1.22745 0.00005 0.07118 0.03614 0.10731 1.33476 D43 -1.85399 0.00001 0.08083 0.03962 0.12042 -1.73357 D44 -0.80811 0.00006 0.07161 0.03653 0.10818 -0.69994 D45 2.39363 0.00003 0.08126 0.04000 0.12129 2.51492 D46 3.04029 0.00002 -0.01094 -0.00202 -0.01299 3.02730 D47 -1.19533 -0.00003 -0.01060 -0.00275 -0.01338 -1.20871 D48 -1.08507 0.00000 -0.01590 -0.00449 -0.02037 -1.10545 D49 0.96249 -0.00004 -0.01557 -0.00521 -0.02077 0.94173 D50 0.95754 0.00001 -0.01254 -0.00304 -0.01558 0.94196 D51 3.00511 -0.00003 -0.01221 -0.00377 -0.01597 2.98914 D52 -3.07537 -0.00006 0.01068 0.00365 0.01435 -3.06102 D53 0.00918 -0.00003 0.00143 0.00024 0.00164 0.01082 Item Value Threshold Converged? Maximum Force 0.000298 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.236608 0.010000 NO RMS Displacement 0.041035 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395109 0.000000 3 C 1.396541 2.411561 0.000000 4 C 2.416802 1.395892 2.780335 0.000000 5 C 2.421760 2.788492 1.394915 2.407496 0.000000 6 C 4.331102 3.817946 3.828235 2.525934 2.546997 7 C 2.816960 2.435878 2.431193 1.401356 1.402302 8 C 5.138936 4.704102 4.549656 3.498266 3.292292 9 C 6.571308 5.987579 6.032379 4.675613 4.736015 10 N 5.379564 5.320213 4.469332 4.334219 3.239953 11 O 7.362456 6.779403 6.866104 5.549534 5.657637 12 O 7.180635 6.548344 6.633668 5.176310 5.286804 13 H 1.087002 2.157826 2.158906 3.403738 3.407051 14 H 2.157551 1.087169 3.400090 2.153823 3.875623 15 H 2.156581 3.398483 1.087248 3.867566 2.151344 16 H 3.400289 2.152388 3.868725 1.088416 3.395081 17 H 3.403835 3.873793 2.153078 3.392046 1.085354 18 H 4.803130 4.001520 4.565382 2.614030 3.418315 19 H 4.845016 4.521085 4.131187 3.329801 2.783805 20 H 4.909188 4.386345 4.526917 3.296461 3.484799 21 H 6.065138 6.012076 5.193290 5.076839 4.079480 22 H 5.966747 5.952368 4.946028 4.920102 3.645231 23 H 8.250148 7.617440 7.752805 6.339845 6.504079 6 7 8 9 10 6 C 0.000000 7 C 1.514305 0.000000 8 C 1.540448 2.554431 0.000000 9 C 2.529004 3.875469 1.527051 0.000000 10 N 2.480580 3.135208 1.472908 2.458186 0.000000 11 O 3.705248 4.865073 2.384054 1.360291 3.011621 12 O 2.879194 4.378117 2.448943 1.212045 3.297206 13 H 5.418098 3.903957 6.191347 7.635640 6.368811 14 H 4.679267 3.416161 5.540848 6.725111 6.279900 15 H 4.696919 3.412031 5.307913 6.798665 4.959716 16 H 2.716306 2.154597 3.631740 4.522186 4.753376 17 H 2.749543 2.152920 3.261182 4.626534 2.782641 18 H 1.095111 2.146093 2.152931 2.615855 3.396869 19 H 1.097373 2.165650 2.152111 2.849223 2.634945 20 H 2.169479 2.695678 1.095207 2.138864 2.076685 21 H 3.367546 3.994658 2.058258 2.691345 1.018650 22 H 2.754688 3.614460 2.052632 2.611368 1.020204 23 H 4.392617 5.669155 3.214657 1.881621 3.814495 11 12 13 14 15 11 O 0.000000 12 O 2.254018 0.000000 13 H 8.381628 8.264946 0.000000 14 H 7.452987 7.267927 2.490031 0.000000 15 H 7.595226 7.407769 2.487589 4.301417 0.000000 16 H 5.356852 4.932084 4.299332 2.473384 4.955957 17 H 5.545173 5.134760 4.301556 4.960935 2.474719 18 H 3.798736 2.713031 5.868616 4.673970 5.521969 19 H 4.142257 2.864322 5.912588 5.435625 4.854042 20 H 2.498699 3.221203 5.903776 5.117483 5.332593 21 H 2.756924 3.668930 7.005469 6.924179 5.620993 22 H 3.324386 3.117130 6.967105 6.945707 5.358017 23 H 0.975882 2.280507 9.283896 8.263445 8.487296 16 17 18 19 20 16 H 0.000000 17 H 4.292866 0.000000 18 H 2.362173 3.772950 0.000000 19 H 3.602986 2.655049 1.749435 0.000000 20 H 3.371276 3.681268 2.598249 3.053529 0.000000 21 H 5.440414 3.633988 4.178792 3.607361 2.329070 22 H 5.327452 2.977034 3.637214 2.492601 2.926714 23 H 6.058312 6.353054 4.349458 4.705217 3.433988 21 22 23 21 H 0.000000 22 H 1.638434 0.000000 23 H 3.556917 3.939156 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764741 0.004516 -0.372746 2 6 0 3.110855 -1.225285 -0.452452 3 6 0 3.069884 1.124200 0.089649 4 6 0 1.772118 -1.329417 -0.071071 5 6 0 1.731999 1.016287 0.469395 6 6 0 -0.392837 -0.351584 0.787505 7 6 0 1.062796 -0.213697 0.393506 8 6 0 -1.369590 0.196324 -0.270196 9 6 0 -2.789666 -0.305368 -0.018061 10 7 0 -1.350118 1.669010 -0.286781 11 8 0 -3.555111 -0.197629 -1.137382 12 8 0 -3.241660 -0.682470 1.041442 13 1 0 4.808247 0.089985 -0.664916 14 1 0 3.641939 -2.105467 -0.806239 15 1 0 3.572077 2.086179 0.156786 16 1 0 1.270480 -2.293591 -0.129174 17 1 0 1.194684 1.893173 0.816319 18 1 0 -0.628388 -1.406932 0.960779 19 1 0 -0.594027 0.160498 1.736991 20 1 0 -1.060393 -0.139371 -1.265778 21 1 0 -1.915341 2.017253 -1.059372 22 1 0 -1.769432 2.024774 0.572535 23 1 0 -4.456661 -0.464636 -0.876117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880316 0.4405386 0.4118516 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0742143444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -554.785608827 A.U. after 13 cycles Convg = 0.8023D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000642156 RMS 0.000104652 Step number 20 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 2.87D-01 DXMaxT set to 8.60D-01 Eigenvalues --- 0.00000 0.00009 0.00344 0.00513 0.01583 Eigenvalues --- 0.01905 0.01937 0.01963 0.01983 0.02004 Eigenvalues --- 0.02008 0.02012 0.02027 0.03101 0.04126 Eigenvalues --- 0.04321 0.04587 0.05189 0.05376 0.05979 Eigenvalues --- 0.07036 0.09620 0.13012 0.15072 0.15954 Eigenvalues --- 0.15998 0.15999 0.16004 0.16052 0.16270 Eigenvalues --- 0.16749 0.17778 0.19104 0.19934 0.21999 Eigenvalues --- 0.22060 0.22643 0.23526 0.25242 0.27483 Eigenvalues --- 0.29236 0.33395 0.34255 0.34318 0.34438 Eigenvalues --- 0.34723 0.40170 0.40191 0.42091 0.43392 Eigenvalues --- 0.43900 0.43908 0.43929 0.43936 0.43974 Eigenvalues --- 0.44049 0.44388 0.44440 0.44674 0.47227 Eigenvalues --- 0.53063 0.84647 0.981381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.98728 -0.53419 0.47227 0.07464 Cosine: 0.528 > 0.500 Length: 0.870 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00231397 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63637 0.00002 0.00002 -0.00002 0.00000 2.63638 R2 2.63908 -0.00000 0.00001 -0.00000 0.00001 2.63909 R3 2.05414 -0.00006 -0.00009 0.00008 -0.00001 2.05413 R4 2.63785 0.00003 0.00002 0.00001 0.00003 2.63788 R5 2.05445 -0.00007 -0.00009 0.00009 -0.00001 2.05444 R6 2.63601 0.00004 0.00004 -0.00007 -0.00003 2.63598 R7 2.05460 -0.00008 -0.00010 0.00009 -0.00001 2.05459 R8 2.64818 0.00001 0.00002 -0.00002 -0.00001 2.64817 R9 2.05681 -0.00007 -0.00010 0.00009 -0.00001 2.05679 R10 2.64997 0.00001 0.00002 -0.00001 0.00001 2.64998 R11 2.05102 -0.00004 -0.00006 0.00005 -0.00001 2.05101 R12 2.86162 -0.00001 0.00005 -0.00006 -0.00001 2.86161 R13 2.91103 0.00011 0.00001 0.00016 0.00017 2.91120 R14 2.06946 0.00005 -0.00018 0.00028 0.00010 2.06956 R15 2.07374 0.00005 0.00020 -0.00012 0.00008 2.07382 R16 2.88571 0.00064 0.00163 -0.00140 0.00023 2.88594 R17 2.78339 -0.00045 -0.00109 0.00091 -0.00019 2.78321 R18 2.06964 0.00004 0.00040 -0.00039 0.00001 2.06965 R19 2.57058 0.00019 0.00036 -0.00032 0.00004 2.57062 R20 2.29043 -0.00005 -0.00027 0.00033 0.00006 2.29049 R21 1.92497 -0.00005 -0.00011 0.00009 -0.00002 1.92495 R22 1.92791 -0.00002 -0.00006 0.00005 -0.00001 1.92790 R23 1.84415 0.00029 -0.00001 0.00013 0.00012 1.84427 A1 2.08572 0.00001 -0.00001 0.00002 0.00001 2.08573 A2 2.09890 -0.00001 -0.00003 0.00002 -0.00001 2.09889 A3 2.09856 0.00001 0.00004 -0.00004 -0.00000 2.09855 A4 2.09400 0.00002 0.00004 -0.00001 0.00003 2.09403 A5 2.09822 -0.00003 -0.00006 0.00005 -0.00002 2.09820 A6 2.09095 0.00000 0.00002 -0.00004 -0.00001 2.09094 A7 2.10056 -0.00003 -0.00003 0.00000 -0.00003 2.10052 A8 2.09440 0.00001 0.00002 0.00001 0.00003 2.09443 A9 2.08823 0.00002 0.00002 -0.00001 0.00000 2.08823 A10 2.11370 -0.00003 -0.00003 -0.00004 -0.00007 2.11363 A11 2.08692 0.00000 -0.00001 -0.00001 -0.00002 2.08691 A12 2.08254 0.00003 0.00003 0.00006 0.00009 2.08263 A13 2.10695 0.00003 0.00004 -0.00003 0.00002 2.10696 A14 2.09363 0.00000 -0.00002 0.00015 0.00014 2.09376 A15 2.08253 -0.00003 -0.00003 -0.00013 -0.00016 2.08238 A16 1.98064 0.00015 0.00030 0.00020 0.00050 1.98114 A17 1.91312 -0.00005 0.00032 -0.00052 -0.00020 1.91292 A18 1.93785 -0.00005 -0.00048 0.00042 -0.00006 1.93779 A19 1.89128 -0.00004 -0.00009 -0.00003 -0.00012 1.89116 A20 1.88795 -0.00005 0.00006 -0.00047 -0.00041 1.88753 A21 1.84768 0.00003 -0.00013 0.00042 0.00029 1.84797 A22 2.06545 0.00000 -0.00002 0.00006 0.00004 2.06549 A23 2.09476 0.00004 -0.00006 0.00012 0.00007 2.09483 A24 2.12294 -0.00004 0.00008 -0.00018 -0.00010 2.12284 A25 1.93845 -0.00016 -0.00036 -0.00010 -0.00042 1.93803 A26 1.93368 -0.00002 0.00047 -0.00048 0.00001 1.93369 A27 1.91360 0.00002 -0.00082 0.00043 -0.00037 1.91323 A28 1.92052 0.00020 0.00289 -0.00189 0.00101 1.92153 A29 1.88802 -0.00006 -0.00232 0.00173 -0.00059 1.88744 A30 1.86764 0.00003 0.00002 0.00038 0.00038 1.86801 A31 1.94057 0.00024 -0.00085 0.00205 0.00121 1.94178 A32 2.20600 -0.00034 0.00114 -0.00217 -0.00101 2.20499 A33 2.13423 0.00011 -0.00010 0.00005 -0.00004 2.13420 A34 1.92093 0.00008 0.00004 0.00003 0.00007 1.92100 A35 1.91107 -0.00006 0.00043 -0.00114 -0.00071 1.91036 A36 1.86666 -0.00001 -0.00025 0.00001 -0.00024 1.86642 A37 1.85238 0.00002 0.00003 -0.00019 -0.00016 1.85222 D1 -0.00028 0.00000 0.00007 -0.00021 -0.00014 -0.00043 D2 -3.13649 -0.00000 -0.00004 -0.00013 -0.00018 -3.13666 D3 3.13747 0.00001 0.00007 -0.00002 0.00005 3.13752 D4 0.00127 -0.00000 -0.00004 0.00006 0.00002 0.00129 D5 -0.00012 0.00000 -0.00002 0.00024 0.00022 0.00009 D6 3.13962 0.00001 0.00005 0.00025 0.00030 3.13992 D7 -3.13788 -0.00000 -0.00002 0.00004 0.00002 -3.13786 D8 0.00186 0.00000 0.00005 0.00006 0.00010 0.00197 D9 0.00130 -0.00001 -0.00002 -0.00016 -0.00017 0.00113 D10 -3.13396 -0.00000 -0.00004 0.00009 0.00005 -3.13391 D11 3.13753 0.00000 0.00009 -0.00024 -0.00014 3.13738 D12 0.00226 0.00001 0.00007 0.00002 0.00008 0.00235 D13 -0.00047 -0.00000 -0.00008 0.00011 0.00003 -0.00045 D14 -3.12853 0.00001 0.00016 0.00031 0.00047 -3.12805 D15 -3.14022 -0.00001 -0.00015 0.00010 -0.00005 -3.14028 D16 0.01491 0.00000 0.00009 0.00030 0.00039 0.01530 D17 -0.00186 0.00001 -0.00008 0.00049 0.00041 -0.00145 D18 3.13078 0.00002 0.00029 0.00042 0.00072 3.13149 D19 3.13342 -0.00000 -0.00006 0.00024 0.00018 3.13360 D20 -0.01713 0.00001 0.00032 0.00017 0.00049 -0.01664 D21 0.00144 -0.00000 0.00013 -0.00047 -0.00034 0.00111 D22 -3.13104 -0.00001 -0.00025 -0.00040 -0.00065 -3.13169 D23 3.12958 -0.00001 -0.00011 -0.00067 -0.00078 3.12880 D24 -0.00290 -0.00003 -0.00049 -0.00060 -0.00109 -0.00399 D25 -1.79575 -0.00001 -0.00271 -0.00077 -0.00348 -1.79923 D26 1.33658 0.00000 -0.00232 -0.00084 -0.00317 1.33342 D27 0.32124 0.00000 -0.00239 -0.00105 -0.00344 0.31780 D28 -2.82961 0.00002 -0.00200 -0.00113 -0.00313 -2.83274 D29 2.35648 -0.00002 -0.00264 -0.00061 -0.00325 2.35322 D30 -0.79438 -0.00001 -0.00225 -0.00069 -0.00294 -0.79731 D31 2.86591 -0.00008 -0.00475 0.00510 0.00035 2.86627 D32 -1.27722 0.00005 -0.00095 0.00229 0.00135 -1.27587 D33 0.78029 0.00007 -0.00115 0.00274 0.00159 0.78187 D34 0.73672 -0.00010 -0.00529 0.00566 0.00037 0.73709 D35 2.87677 0.00004 -0.00149 0.00285 0.00137 2.87814 D36 -1.34891 0.00006 -0.00169 0.00329 0.00160 -1.34730 D37 -1.25883 -0.00008 -0.00512 0.00543 0.00031 -1.25852 D38 0.88123 0.00005 -0.00132 0.00262 0.00130 0.88253 D39 2.93873 0.00008 -0.00153 0.00306 0.00154 2.94027 D40 -2.80078 0.00017 -0.02496 0.03002 0.00506 -2.79573 D41 0.41407 0.00001 -0.02854 0.03101 0.00248 0.41655 D42 1.33476 0.00017 -0.02737 0.03201 0.00464 1.33940 D43 -1.73357 0.00001 -0.03095 0.03300 0.00206 -1.73151 D44 -0.69994 0.00006 -0.02762 0.03160 0.00397 -0.69597 D45 2.51492 -0.00010 -0.03119 0.03259 0.00139 2.51631 D46 3.02730 0.00003 0.00338 -0.00487 -0.00148 3.02582 D47 -1.20871 0.00003 0.00336 -0.00552 -0.00215 -1.21086 D48 -1.10545 -0.00005 0.00531 -0.00663 -0.00132 -1.10677 D49 0.94173 -0.00005 0.00529 -0.00727 -0.00199 0.93974 D50 0.94196 0.00001 0.00410 -0.00536 -0.00126 0.94070 D51 2.98914 0.00000 0.00407 -0.00600 -0.00194 2.98720 D52 -3.06102 -0.00015 -0.00401 0.00097 -0.00304 -3.06406 D53 0.01082 -0.00002 -0.00057 -0.00008 -0.00064 0.01018 Item Value Threshold Converged? Maximum Force 0.000642 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.008650 0.010000 YES RMS Displacement 0.002314 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,13) 1.087 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0872 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.3949 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0872 -DE/DX = -0.0001 ! ! R8 R(4,7) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0884 -DE/DX = -0.0001 ! ! R10 R(5,7) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5143 -DE/DX = 0.0 ! ! R13 R(6,8) 1.5404 -DE/DX = 0.0001 ! ! R14 R(6,18) 1.0951 -DE/DX = 0.0 ! ! R15 R(6,19) 1.0974 -DE/DX = 0.0001 ! ! R16 R(8,9) 1.5271 -DE/DX = 0.0006 ! ! R17 R(8,10) 1.4729 -DE/DX = -0.0004 ! ! R18 R(8,20) 1.0952 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3603 -DE/DX = 0.0002 ! ! R20 R(9,12) 1.212 -DE/DX = 0.0 ! ! R21 R(10,21) 1.0187 -DE/DX = -0.0001 ! ! R22 R(10,22) 1.0202 -DE/DX = 0.0 ! ! R23 R(11,23) 0.9759 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 119.5029 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.2583 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.2385 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.2193 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.8026 -DE/DX = 0.0 ! ! A7 A(1,3,5) 120.353 -DE/DX = 0.0 ! ! A8 A(1,3,15) 120.0004 -DE/DX = 0.0 ! ! A9 A(5,3,15) 119.6465 -DE/DX = 0.0 ! ! A10 A(2,4,7) 121.1062 -DE/DX = 0.0 ! ! A11 A(2,4,16) 119.572 -DE/DX = 0.0 ! ! A12 A(7,4,16) 119.3209 -DE/DX = 0.0 ! ! A13 A(3,5,7) 120.7191 -DE/DX = 0.0 ! ! A14 A(3,5,17) 119.956 -DE/DX = 0.0 ! ! A15 A(7,5,17) 119.3204 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.4825 -DE/DX = 0.0002 ! ! A17 A(7,6,18) 109.6138 -DE/DX = 0.0 ! ! A18 A(7,6,19) 111.0305 -DE/DX = 0.0 ! ! A19 A(8,6,18) 108.3622 -DE/DX = 0.0 ! ! A20 A(8,6,19) 108.1715 -DE/DX = -0.0001 ! ! A21 A(18,6,19) 105.8645 -DE/DX = 0.0 ! ! A22 A(4,7,5) 118.3414 -DE/DX = 0.0 ! ! A23 A(4,7,6) 120.0209 -DE/DX = 0.0 ! ! A24 A(5,7,6) 121.6356 -DE/DX = 0.0 ! ! A25 A(6,8,9) 111.0651 -DE/DX = -0.0002 ! ! A26 A(6,8,10) 110.792 -DE/DX = 0.0 ! ! A27 A(6,8,20) 109.6413 -DE/DX = 0.0 ! ! A28 A(9,8,10) 110.0378 -DE/DX = 0.0002 ! ! A29 A(9,8,20) 108.1758 -DE/DX = -0.0001 ! ! A30 A(10,8,20) 107.0076 -DE/DX = 0.0 ! ! A31 A(8,9,11) 111.1864 -DE/DX = 0.0002 ! ! A32 A(8,9,12) 126.3946 -DE/DX = -0.0003 ! ! A33 A(11,9,12) 122.2824 -DE/DX = 0.0001 ! ! A34 A(8,10,21) 110.0609 -DE/DX = 0.0001 ! ! A35 A(8,10,22) 109.4964 -DE/DX = -0.0001 ! ! A36 A(21,10,22) 106.9516 -DE/DX = 0.0 ! ! A37 A(9,11,23) 106.1337 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0163 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -179.7075 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 179.7639 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0728 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.007 -DE/DX = 0.0 ! ! D6 D(2,1,3,15) 179.8871 -DE/DX = 0.0 ! ! D7 D(13,1,3,5) -179.7873 -DE/DX = 0.0 ! ! D8 D(13,1,3,15) 0.1068 -DE/DX = 0.0 ! ! D9 D(1,2,4,7) 0.0745 -DE/DX = 0.0 ! ! D10 D(1,2,4,16) -179.5629 -DE/DX = 0.0 ! ! D11 D(14,2,4,7) 179.767 -DE/DX = 0.0 ! ! D12 D(14,2,4,16) 0.1296 -DE/DX = 0.0 ! ! D13 D(1,3,5,7) -0.0271 -DE/DX = 0.0 ! ! D14 D(1,3,5,17) -179.2515 -DE/DX = 0.0 ! ! D15 D(15,3,5,7) -179.9216 -DE/DX = 0.0 ! ! D16 D(15,3,5,17) 0.854 -DE/DX = 0.0 ! ! D17 D(2,4,7,5) -0.1065 -DE/DX = 0.0 ! ! D18 D(2,4,7,6) 179.3802 -DE/DX = 0.0 ! ! D19 D(16,4,7,5) 179.5318 -DE/DX = 0.0 ! ! D20 D(16,4,7,6) -0.9815 -DE/DX = 0.0 ! ! D21 D(3,5,7,4) 0.0826 -DE/DX = 0.0 ! ! D22 D(3,5,7,6) -179.3954 -DE/DX = 0.0 ! ! D23 D(17,5,7,4) 179.3119 -DE/DX = 0.0 ! ! D24 D(17,5,7,6) -0.1661 -DE/DX = 0.0 ! ! D25 D(8,6,7,4) -102.889 -DE/DX = 0.0 ! ! D26 D(8,6,7,5) 76.5804 -DE/DX = 0.0 ! ! D27 D(18,6,7,4) 18.4059 -DE/DX = 0.0 ! ! D28 D(18,6,7,5) -162.1247 -DE/DX = 0.0 ! ! D29 D(19,6,7,4) 135.0163 -DE/DX = 0.0 ! ! D30 D(19,6,7,5) -45.5143 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) 164.2047 -DE/DX = -0.0001 ! ! D32 D(7,6,8,10) -73.1793 -DE/DX = 0.0 ! ! D33 D(7,6,8,20) 44.707 -DE/DX = 0.0001 ! ! D34 D(18,6,8,9) 42.211 -DE/DX = -0.0001 ! ! D35 D(18,6,8,10) 164.827 -DE/DX = 0.0 ! ! D36 D(18,6,8,20) -77.2866 -DE/DX = 0.0001 ! ! D37 D(19,6,8,9) -72.1255 -DE/DX = -0.0001 ! ! D38 D(19,6,8,10) 50.4905 -DE/DX = 0.0001 ! ! D39 D(19,6,8,20) 168.3769 -DE/DX = 0.0001 ! ! D40 D(6,8,9,11) -160.4731 -DE/DX = 0.0002 ! ! D41 D(6,8,9,12) 23.7246 -DE/DX = 0.0 ! ! D42 D(10,8,9,11) 76.476 -DE/DX = 0.0002 ! ! D43 D(10,8,9,12) -99.3264 -DE/DX = 0.0 ! ! D44 D(20,8,9,11) -40.1035 -DE/DX = 0.0001 ! ! D45 D(20,8,9,12) 144.0942 -DE/DX = -0.0001 ! ! D46 D(6,8,10,21) 173.4514 -DE/DX = 0.0 ! ! D47 D(6,8,10,22) -69.2541 -DE/DX = 0.0 ! ! D48 D(9,8,10,21) -63.3376 -DE/DX = 0.0 ! ! D49 D(9,8,10,22) 53.9569 -DE/DX = -0.0001 ! ! D50 D(20,8,10,21) 53.9706 -DE/DX = 0.0 ! ! D51 D(20,8,10,22) 171.2651 -DE/DX = 0.0 ! ! D52 D(8,9,11,23) -175.3834 -DE/DX = -0.0002 ! ! D53 D(12,9,11,23) 0.6202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395109 0.000000 3 C 1.396541 2.411561 0.000000 4 C 2.416802 1.395892 2.780335 0.000000 5 C 2.421760 2.788492 1.394915 2.407496 0.000000 6 C 4.331102 3.817946 3.828235 2.525934 2.546997 7 C 2.816960 2.435878 2.431193 1.401356 1.402302 8 C 5.138936 4.704102 4.549656 3.498266 3.292292 9 C 6.571308 5.987579 6.032379 4.675613 4.736015 10 N 5.379564 5.320213 4.469332 4.334219 3.239953 11 O 7.362456 6.779403 6.866104 5.549534 5.657637 12 O 7.180635 6.548344 6.633668 5.176310 5.286804 13 H 1.087002 2.157826 2.158906 3.403738 3.407051 14 H 2.157551 1.087169 3.400090 2.153823 3.875623 15 H 2.156581 3.398483 1.087248 3.867566 2.151344 16 H 3.400289 2.152388 3.868725 1.088416 3.395081 17 H 3.403835 3.873793 2.153078 3.392046 1.085354 18 H 4.803130 4.001520 4.565382 2.614030 3.418315 19 H 4.845016 4.521085 4.131187 3.329801 2.783805 20 H 4.909188 4.386345 4.526917 3.296461 3.484799 21 H 6.065138 6.012076 5.193290 5.076839 4.079480 22 H 5.966747 5.952368 4.946028 4.920102 3.645231 23 H 8.250148 7.617440 7.752805 6.339845 6.504079 6 7 8 9 10 6 C 0.000000 7 C 1.514305 0.000000 8 C 1.540448 2.554431 0.000000 9 C 2.529004 3.875469 1.527051 0.000000 10 N 2.480580 3.135208 1.472908 2.458186 0.000000 11 O 3.705248 4.865073 2.384054 1.360291 3.011621 12 O 2.879194 4.378117 2.448943 1.212045 3.297206 13 H 5.418098 3.903957 6.191347 7.635640 6.368811 14 H 4.679267 3.416161 5.540848 6.725111 6.279900 15 H 4.696919 3.412031 5.307913 6.798665 4.959716 16 H 2.716306 2.154597 3.631740 4.522186 4.753376 17 H 2.749543 2.152920 3.261182 4.626534 2.782641 18 H 1.095111 2.146093 2.152931 2.615855 3.396869 19 H 1.097373 2.165650 2.152111 2.849223 2.634945 20 H 2.169479 2.695678 1.095207 2.138864 2.076685 21 H 3.367546 3.994658 2.058258 2.691345 1.018650 22 H 2.754688 3.614460 2.052632 2.611368 1.020204 23 H 4.392617 5.669155 3.214657 1.881621 3.814495 11 12 13 14 15 11 O 0.000000 12 O 2.254018 0.000000 13 H 8.381628 8.264946 0.000000 14 H 7.452987 7.267927 2.490031 0.000000 15 H 7.595226 7.407769 2.487589 4.301417 0.000000 16 H 5.356852 4.932084 4.299332 2.473384 4.955957 17 H 5.545173 5.134760 4.301556 4.960935 2.474719 18 H 3.798736 2.713031 5.868616 4.673970 5.521969 19 H 4.142257 2.864322 5.912588 5.435625 4.854042 20 H 2.498699 3.221203 5.903776 5.117483 5.332593 21 H 2.756924 3.668930 7.005469 6.924179 5.620993 22 H 3.324386 3.117130 6.967105 6.945707 5.358017 23 H 0.975882 2.280507 9.283896 8.263445 8.487296 16 17 18 19 20 16 H 0.000000 17 H 4.292866 0.000000 18 H 2.362173 3.772950 0.000000 19 H 3.602986 2.655049 1.749435 0.000000 20 H 3.371276 3.681268 2.598249 3.053529 0.000000 21 H 5.440414 3.633988 4.178792 3.607361 2.329070 22 H 5.327452 2.977034 3.637214 2.492601 2.926714 23 H 6.058312 6.353054 4.349458 4.705217 3.433988 21 22 23 21 H 0.000000 22 H 1.638434 0.000000 23 H 3.556917 3.939156 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764741 0.004516 -0.372746 2 6 0 3.110855 -1.225285 -0.452452 3 6 0 3.069884 1.124200 0.089649 4 6 0 1.772118 -1.329417 -0.071071 5 6 0 1.731999 1.016287 0.469395 6 6 0 -0.392837 -0.351584 0.787505 7 6 0 1.062796 -0.213697 0.393506 8 6 0 -1.369590 0.196324 -0.270196 9 6 0 -2.789666 -0.305368 -0.018061 10 7 0 -1.350118 1.669010 -0.286781 11 8 0 -3.555111 -0.197629 -1.137382 12 8 0 -3.241660 -0.682470 1.041442 13 1 0 4.808247 0.089985 -0.664916 14 1 0 3.641939 -2.105467 -0.806239 15 1 0 3.572077 2.086179 0.156786 16 1 0 1.270480 -2.293591 -0.129174 17 1 0 1.194684 1.893173 0.816319 18 1 0 -0.628388 -1.406932 0.960779 19 1 0 -0.594027 0.160498 1.736991 20 1 0 -1.060393 -0.139371 -1.265778 21 1 0 -1.915341 2.017253 -1.059372 22 1 0 -1.769432 2.024774 0.572535 23 1 0 -4.456661 -0.464636 -0.876117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880316 0.4405386 0.4118516 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20229 -19.14550 -14.33308 -10.32116 -10.23501 Alpha occ. eigenvalues -- -10.19008 -10.18935 -10.18282 -10.18195 -10.18170 Alpha occ. eigenvalues -- -10.18135 -10.17802 -1.10941 -1.01934 -0.90312 Alpha occ. eigenvalues -- -0.84582 -0.77544 -0.73475 -0.72364 -0.66825 Alpha occ. eigenvalues -- -0.59752 -0.59469 -0.56949 -0.52337 -0.50054 Alpha occ. eigenvalues -- -0.49384 -0.48276 -0.46455 -0.44697 -0.44502 Alpha occ. eigenvalues -- -0.41943 -0.41166 -0.41017 -0.39311 -0.37511 Alpha occ. eigenvalues -- -0.36784 -0.34510 -0.33326 -0.33060 -0.32392 Alpha occ. eigenvalues -- -0.29586 -0.24866 -0.23917 -0.23431 Alpha virt. eigenvalues -- -0.00190 0.00720 0.00966 0.06534 0.08915 Alpha virt. eigenvalues -- 0.10192 0.12043 0.13187 0.14609 0.15890 Alpha virt. eigenvalues -- 0.16666 0.17576 0.17735 0.19468 0.20017 Alpha virt. eigenvalues -- 0.22001 0.22795 0.25647 0.27368 0.31273 Alpha virt. eigenvalues -- 0.32009 0.32916 0.34285 0.35677 0.38036 Alpha virt. eigenvalues -- 0.46780 0.52204 0.53017 0.54485 0.55127 Alpha virt. eigenvalues -- 0.55582 0.56105 0.57101 0.57704 0.60338 Alpha virt. eigenvalues -- 0.60403 0.61047 0.61734 0.61955 0.63042 Alpha virt. eigenvalues -- 0.65221 0.66192 0.67061 0.67797 0.69902 Alpha virt. eigenvalues -- 0.70778 0.74126 0.75927 0.77489 0.80512 Alpha virt. eigenvalues -- 0.82268 0.83067 0.83983 0.84357 0.85069 Alpha virt. eigenvalues -- 0.86218 0.87002 0.88321 0.89896 0.91809 Alpha virt. eigenvalues -- 0.92452 0.93878 0.95007 0.95777 0.96304 Alpha virt. eigenvalues -- 0.98013 0.98922 1.01288 1.02145 1.04861 Alpha virt. eigenvalues -- 1.08800 1.10557 1.11507 1.14058 1.16785 Alpha virt. eigenvalues -- 1.18312 1.22434 1.25548 1.27597 1.33567 Alpha virt. eigenvalues -- 1.39332 1.40580 1.41945 1.44540 1.45503 Alpha virt. eigenvalues -- 1.48589 1.49422 1.50177 1.52419 1.54605 Alpha virt. eigenvalues -- 1.57926 1.60820 1.65768 1.71484 1.73026 Alpha virt. eigenvalues -- 1.75559 1.78536 1.80395 1.81384 1.82381 Alpha virt. eigenvalues -- 1.85042 1.86941 1.89438 1.90979 1.92557 Alpha virt. eigenvalues -- 1.93056 1.95342 1.98440 2.00070 2.02952 Alpha virt. eigenvalues -- 2.05303 2.06690 2.07904 2.13514 2.15132 Alpha virt. eigenvalues -- 2.15439 2.16995 2.19051 2.21528 2.28946 Alpha virt. eigenvalues -- 2.31047 2.32489 2.34757 2.36203 2.39301 Alpha virt. eigenvalues -- 2.40248 2.42651 2.49275 2.52728 2.58332 Alpha virt. eigenvalues -- 2.59072 2.61804 2.65910 2.66890 2.69566 Alpha virt. eigenvalues -- 2.73426 2.75245 2.75837 2.77695 2.81351 Alpha virt. eigenvalues -- 2.84548 2.92580 2.98215 3.05791 3.10359 Alpha virt. eigenvalues -- 3.41758 3.78453 3.88492 4.09893 4.12312 Alpha virt. eigenvalues -- 4.12807 4.15957 4.28236 4.33253 4.35551 Alpha virt. eigenvalues -- 4.43269 4.62695 4.71748 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.129948 2 C -0.128611 3 C -0.132629 4 C -0.186748 5 C -0.155179 6 C -0.350056 7 C 0.166174 8 C -0.040913 9 C 0.564924 10 N -0.703570 11 O -0.576697 12 O -0.466337 13 H 0.125500 14 H 0.125807 15 H 0.126108 16 H 0.119743 17 H 0.133660 18 H 0.158175 19 H 0.155445 20 H 0.169228 21 H 0.314411 22 H 0.303717 23 H 0.407798 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004448 2 C -0.002804 3 C -0.006521 4 C -0.067005 5 C -0.021520 6 C -0.036436 7 C 0.166174 8 C 0.128315 9 C 0.564924 10 N -0.085443 11 O -0.168899 12 O -0.466337 13 H 0.000000 14 H 0.000000 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 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2667.6090 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2312 Y= 0.6150 Z= -1.1696 Tot= 1.8061 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H11N1O2\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_phenylalanine_3379\\0,1\C,-1.6460 148521,-3.3173859669,-0.7731881386\C,-0.259627455,-3.2391147639,-0.907 8469357\C,-2.3894635948,-2.1450600105,-0.6206692283\C,0.3737594639,-1. 995326166,-0.8898202775\C,-1.7528779663,-0.9040031558,-0.6026507893\C, 0.3537224236,0.5238375387,-0.7060962629\C,-0.360035347,-0.8113615963,- 0.7362852105\C,0.4934814232,1.1132613397,0.7102467418\C,1.5335171976,2 .2310083411,0.7394186846\N,-0.8022205128,1.6166856141,1.197257845\O,1. 973400775,2.4602854086,2.0060388187\O,1.8907677788,2.9056703976,-0.201 9926724\H,-2.1443428565,-4.2832764666,-0.7904319947\H,0.3300271055,-4. 1440068158,-1.0319976857\H,-3.4705244202,-2.1965274564,-0.5169023106\H ,1.4549766595,-1.9414515753,-1.002583647\H,-2.3356736817,0.00217528,-0 .4715648437\H,1.3555144137,0.4149183103,-1.1348349916\H,-0.1628173717, 1.2607965895,-1.3340343396\H,0.8143813715,0.3298069483,1.405013375\H,- 0.7217371359,1.9039014284,2.1712589953\H,-1.0679909799,2.4447862266,0. 6639372865\H,2.5716142964,3.2292984223,1.950314569\\Version=IA64L-G03R evC.02\State=1-A\HF=-554.7856088\RMSD=8.023e-09\RMSF=1.813e-04\Dipole= 0.0845608,0.3077426,0.6348662\PG=C01 [X(C9H11N1O2)]\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 10 minutes 4.2 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:44:59 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3083.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5648. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- L_phenylalanine_3379 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.6460148521,-3.3173859669,-0.7731881386 C,0,-0.259627455,-3.2391147639,-0.9078469357 C,0,-2.3894635948,-2.1450600105,-0.6206692283 C,0,0.3737594639,-1.995326166,-0.8898202775 C,0,-1.7528779663,-0.9040031558,-0.6026507893 C,0,0.3537224236,0.5238375387,-0.7060962629 C,0,-0.360035347,-0.8113615963,-0.7362852105 C,0,0.4934814232,1.1132613397,0.7102467418 C,0,1.5335171976,2.2310083411,0.7394186846 N,0,-0.8022205128,1.6166856141,1.197257845 O,0,1.973400775,2.4602854086,2.0060388187 O,0,1.8907677788,2.9056703976,-0.2019926724 H,0,-2.1443428565,-4.2832764666,-0.7904319947 H,0,0.3300271055,-4.1440068158,-1.0319976857 H,0,-3.4705244202,-2.1965274564,-0.5169023106 H,0,1.4549766595,-1.9414515753,-1.002583647 H,0,-2.3356736817,0.00217528,-0.4715648437 H,0,1.3555144137,0.4149183103,-1.1348349916 H,0,-0.1628173717,1.2607965895,-1.3340343396 H,0,0.8143813715,0.3298069483,1.405013375 H,0,-0.7217371359,1.9039014284,2.1712589953 H,0,-1.0679909799,2.4447862266,0.6639372865 H,0,2.5716142964,3.2292984223,1.950314569 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395109 0.000000 3 C 1.396541 2.411561 0.000000 4 C 2.416802 1.395892 2.780335 0.000000 5 C 2.421760 2.788492 1.394915 2.407496 0.000000 6 C 4.331102 3.817946 3.828235 2.525934 2.546997 7 C 2.816960 2.435878 2.431193 1.401356 1.402302 8 C 5.138936 4.704102 4.549656 3.498266 3.292292 9 C 6.571308 5.987579 6.032379 4.675613 4.736015 10 N 5.379564 5.320213 4.469332 4.334219 3.239953 11 O 7.362456 6.779403 6.866104 5.549534 5.657637 12 O 7.180635 6.548344 6.633668 5.176310 5.286804 13 H 1.087002 2.157826 2.158906 3.403738 3.407051 14 H 2.157551 1.087169 3.400090 2.153823 3.875623 15 H 2.156581 3.398483 1.087248 3.867566 2.151344 16 H 3.400289 2.152388 3.868725 1.088416 3.395081 17 H 3.403835 3.873793 2.153078 3.392046 1.085354 18 H 4.803130 4.001520 4.565382 2.614030 3.418315 19 H 4.845016 4.521085 4.131187 3.329801 2.783805 20 H 4.909188 4.386345 4.526917 3.296461 3.484799 21 H 6.065138 6.012076 5.193290 5.076839 4.079480 22 H 5.966747 5.952368 4.946028 4.920102 3.645231 23 H 8.250148 7.617440 7.752805 6.339845 6.504079 6 7 8 9 10 6 C 0.000000 7 C 1.514305 0.000000 8 C 1.540448 2.554431 0.000000 9 C 2.529004 3.875469 1.527051 0.000000 10 N 2.480580 3.135208 1.472908 2.458186 0.000000 11 O 3.705248 4.865073 2.384054 1.360291 3.011621 12 O 2.879194 4.378117 2.448943 1.212045 3.297206 13 H 5.418098 3.903957 6.191347 7.635640 6.368811 14 H 4.679267 3.416161 5.540848 6.725111 6.279900 15 H 4.696919 3.412031 5.307913 6.798665 4.959716 16 H 2.716306 2.154597 3.631740 4.522186 4.753376 17 H 2.749543 2.152920 3.261182 4.626534 2.782641 18 H 1.095111 2.146093 2.152931 2.615855 3.396869 19 H 1.097373 2.165650 2.152111 2.849223 2.634945 20 H 2.169479 2.695678 1.095207 2.138864 2.076685 21 H 3.367546 3.994658 2.058258 2.691345 1.018650 22 H 2.754688 3.614460 2.052632 2.611368 1.020204 23 H 4.392617 5.669155 3.214657 1.881621 3.814495 11 12 13 14 15 11 O 0.000000 12 O 2.254018 0.000000 13 H 8.381628 8.264946 0.000000 14 H 7.452987 7.267927 2.490031 0.000000 15 H 7.595226 7.407769 2.487589 4.301417 0.000000 16 H 5.356852 4.932084 4.299332 2.473384 4.955957 17 H 5.545173 5.134760 4.301556 4.960935 2.474719 18 H 3.798736 2.713031 5.868616 4.673970 5.521969 19 H 4.142257 2.864322 5.912588 5.435625 4.854042 20 H 2.498699 3.221203 5.903776 5.117483 5.332593 21 H 2.756924 3.668930 7.005469 6.924179 5.620993 22 H 3.324386 3.117130 6.967105 6.945707 5.358017 23 H 0.975882 2.280507 9.283896 8.263445 8.487296 16 17 18 19 20 16 H 0.000000 17 H 4.292866 0.000000 18 H 2.362173 3.772950 0.000000 19 H 3.602986 2.655049 1.749435 0.000000 20 H 3.371276 3.681268 2.598249 3.053529 0.000000 21 H 5.440414 3.633988 4.178792 3.607361 2.329070 22 H 5.327452 2.977034 3.637214 2.492601 2.926714 23 H 6.058312 6.353054 4.349458 4.705217 3.433988 21 22 23 21 H 0.000000 22 H 1.638434 0.000000 23 H 3.556917 3.939156 0.000000 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764741 0.004516 -0.372746 2 6 0 3.110855 -1.225285 -0.452452 3 6 0 3.069884 1.124200 0.089649 4 6 0 1.772118 -1.329417 -0.071071 5 6 0 1.731999 1.016287 0.469395 6 6 0 -0.392837 -0.351584 0.787505 7 6 0 1.062796 -0.213697 0.393506 8 6 0 -1.369590 0.196324 -0.270196 9 6 0 -2.789666 -0.305368 -0.018061 10 7 0 -1.350118 1.669010 -0.286781 11 8 0 -3.555111 -0.197629 -1.137382 12 8 0 -3.241660 -0.682470 1.041442 13 1 0 4.808247 0.089985 -0.664916 14 1 0 3.641939 -2.105467 -0.806239 15 1 0 3.572077 2.086179 0.156786 16 1 0 1.270480 -2.293591 -0.129174 17 1 0 1.194684 1.893173 0.816319 18 1 0 -0.628388 -1.406932 0.960779 19 1 0 -0.594027 0.160498 1.736991 20 1 0 -1.060393 -0.139371 -1.265778 21 1 0 -1.915341 2.017253 -1.059372 22 1 0 -1.769432 2.024774 0.572535 23 1 0 -4.456661 -0.464636 -0.876117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880316 0.4405386 0.4118516 163 basis functions, 246 primitive gaussians, 163 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0742143444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RPBE+HF-PBE) = -551.159151001 A.U. after 12 cycles Convg = 0.6372D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 163 NOA= 44 NOB= 44 NVA= 119 NVB= 119 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 C Isotropic = 93.0438 Anisotropy = 158.9016 XX= 19.0640 YX= -12.4556 ZX= 51.1735 XY= -12.5703 YY= 82.4123 ZY= -22.4175 XZ= 55.1338 YZ= -21.1848 ZZ= 177.6552 Eigenvalues: 2.4846 77.6686 198.9782 2 C Isotropic = 92.3083 Anisotropy = 156.1358 XX= 69.6421 YX= 23.8406 ZX= 43.3938 XY= 23.3598 YY= 33.9190 ZY= -43.2750 XZ= 43.4892 YZ= -44.6765 ZZ= 173.3638 Eigenvalues: 1.5538 78.9723 196.3988 3 C Isotropic = 92.1602 Anisotropy = 156.8872 XX= 71.7287 YX= -39.9167 ZX= 28.9892 XY= -37.9677 YY= 23.3500 ZY= -27.8774 XZ= 29.2080 YZ= -28.3795 ZZ= 181.4019 Eigenvalues: 1.0303 78.6987 196.7516 4 C Isotropic = 90.4415 Anisotropy = 138.2885 XX= 74.1162 YX= -37.6536 ZX= 23.6124 XY= -38.5276 YY= 25.2425 ZY= -23.6658 XZ= 18.2799 YZ= -23.4078 ZZ= 171.9659 Eigenvalues: 3.7144 84.9762 182.6338 5 C Isotropic = 87.7411 Anisotropy = 152.4332 XX= 66.4328 YX= 20.5426 ZX= 44.4761 XY= 23.0382 YY= 29.3703 ZY= -42.7339 XZ= 32.5827 YZ= -49.4241 ZZ= 167.4204 Eigenvalues: -1.0477 74.9079 189.3633 6 C Isotropic = 169.1304 Anisotropy = 24.3965 XX= 185.2322 YX= -2.4231 ZX= -4.8087 XY= 1.1175 YY= 165.2345 ZY= -2.9016 XZ= 0.6596 YZ= -1.9864 ZZ= 156.9244 Eigenvalues: 156.0968 165.8997 185.3947 7 C Isotropic = 83.1197 Anisotropy = 166.2492 XX= 18.1344 YX= -14.8200 ZX= 50.7289 XY= -12.3774 YY= 58.2091 ZY= -26.8357 XZ= 50.6772 YZ= -23.6496 ZZ= 173.0158 Eigenvalues: 2.3567 53.0500 193.9525 8 C Isotropic = 154.3734 Anisotropy = 27.9146 XX= 171.1492 YX= 2.4954 ZX= 7.9101 XY= -0.3062 YY= 152.5966 ZY= -3.7883 XZ= 7.7331 YZ= -1.1139 ZZ= 139.3744 Eigenvalues: 137.1048 153.0322 172.9831 9 C Isotropic = 48.3735 Anisotropy = 92.1451 XX= -1.8184 YX= -14.6121 ZX= -40.1829 XY= -9.9666 YY= 107.0207 ZY= 4.3968 XZ= -69.8323 YZ= -0.8677 ZZ= 39.9183 Eigenvalues: -40.3488 75.6658 109.8036 10 N Isotropic = 236.7874 Anisotropy = 30.2165 XX= 211.0028 YX= -6.6895 ZX= 14.5326 XY= -3.9861 YY= 254.0593 ZY= -3.3443 XZ= 12.2421 YZ= -1.8884 ZZ= 245.3001 Eigenvalues: 206.0264 247.4041 256.9317 11 O Isotropic = 160.5361 Anisotropy = 173.5376 XX= 123.9872 YX= -29.8559 ZX= 56.8389 XY= -66.8299 YY= 165.4963 ZY= 19.5300 XZ= 169.1300 YZ= 42.4149 ZZ= 192.1249 Eigenvalues: 17.8226 187.5580 276.2279 12 O Isotropic = -52.3463 Anisotropy = 543.0108 XX= -162.8096 YX= -106.7315 ZX= -14.6325 XY= -114.9571 YY= 244.8338 ZY= 145.4181 XZ= -19.6516 YZ= 138.2826 ZZ= -239.0630 Eigenvalues: -279.2364 -187.4633 309.6610 13 H Isotropic = 24.7086 Anisotropy = 2.5517 XX= 26.1576 YX= 0.2587 ZX= -1.2221 XY= 0.2011 YY= 25.9087 ZY= 0.8652 XZ= -0.8715 YZ= 0.9871 ZZ= 22.0594 Eigenvalues: 21.5963 26.1197 26.4097 14 H Isotropic = 24.6760 Anisotropy = 3.3555 XX= 26.5256 YX= 0.1821 ZX= -1.3762 XY= -0.0139 YY= 25.6274 ZY= 0.8619 XZ= -1.3589 YZ= 0.7653 ZZ= 21.8751 Eigenvalues: 21.3503 25.7648 26.9130 15 H Isotropic = 24.6483 Anisotropy = 3.5656 XX= 26.6594 YX= 0.2946 ZX= -1.3420 XY= 0.4426 YY= 25.4430 ZY= 0.8489 XZ= -1.3549 YZ= 0.8489 ZZ= 21.8424 Eigenvalues: 21.2891 25.6304 27.0254 16 H Isotropic = 24.7575 Anisotropy = 6.3512 XX= 27.0594 YX= -2.0292 ZX= -1.7862 XY= -1.9248 YY= 25.7325 ZY= 1.0970 XZ= -1.6130 YZ= 0.8797 ZZ= 21.4807 Eigenvalues: 20.9608 24.3202 28.9917 17 H Isotropic = 24.1208 Anisotropy = 7.7923 XX= 27.9422 YX= 2.5776 ZX= -0.0070 XY= 2.3478 YY= 24.3654 ZY= 1.0481 XZ= 0.8065 YZ= 1.9400 ZZ= 20.0548 Eigenvalues: 19.5703 23.4764 29.3157 18 H Isotropic = 29.3277 Anisotropy = 7.8415 XX= 30.1254 YX= 1.0672 ZX= -0.3797 XY= -0.6663 YY= 33.5518 ZY= -3.1427 XZ= -1.4071 YZ= -3.1054 ZZ= 24.3058 Eigenvalues: 23.2568 30.1708 34.5554 19 H Isotropic = 29.1837 Anisotropy = 6.9524 XX= 29.0307 YX= -0.6427 ZX= -1.4349 XY= 0.3523 YY= 25.8562 ZY= 1.4468 XZ= -2.2007 YZ= 2.2875 ZZ= 32.6642 Eigenvalues: 25.3482 28.3842 33.8187 20 H Isotropic = 28.7087 Anisotropy = 4.9539 XX= 29.0423 YX= -0.5873 ZX= -0.4677 XY= -1.9964 YY= 26.5341 ZY= 2.7069 XZ= 2.2925 YZ= 2.9062 ZZ= 30.5496 Eigenvalues: 24.5449 29.5698 32.0112 21 H Isotropic = 31.1301 Anisotropy = 16.2138 XX= 27.8432 YX= -3.2143 ZX= 6.0199 XY= -3.2991 YY= 31.8968 ZY= -6.0558 XZ= 6.7892 YZ= -5.1230 ZZ= 33.6502 Eigenvalues: 23.6985 27.7524 41.9393 22 H Isotropic = 31.6763 Anisotropy = 12.4654 XX= 27.6805 YX= -3.2378 ZX= -2.7564 XY= -2.6051 YY= 33.5325 ZY= 5.6367 XZ= -2.7544 YZ= 4.3674 ZZ= 33.8160 Eigenvalues: 26.3606 28.6818 39.9866 23 H Isotropic = 26.8783 Anisotropy = 13.1495 XX= 34.8501 YX= 2.0475 ZX= 1.0920 XY= 0.9908 YY= 25.0941 ZY= 1.8720 XZ= 4.1310 YZ= 2.1000 ZZ= 20.6908 Eigenvalues: 19.6765 25.3138 35.6446 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16736 -19.11567 -14.31113 -10.30959 -10.22367 Alpha occ. eigenvalues -- -10.18616 -10.18186 -10.17726 -10.17626 -10.17574 Alpha occ. eigenvalues -- -10.17481 -10.17207 -1.15068 -1.05904 -0.93151 Alpha occ. eigenvalues -- -0.88250 -0.80447 -0.76422 -0.75051 -0.69170 Alpha occ. eigenvalues -- -0.62136 -0.61599 -0.58881 -0.54267 -0.51698 Alpha occ. eigenvalues -- -0.51332 -0.48612 -0.47793 -0.47087 -0.45825 Alpha occ. eigenvalues -- -0.43469 -0.42893 -0.42043 -0.40638 -0.38548 Alpha occ. eigenvalues -- -0.37771 -0.36283 -0.34775 -0.34342 -0.32547 Alpha occ. eigenvalues -- -0.30026 -0.25820 -0.25116 -0.23879 Alpha virt. eigenvalues -- 0.00828 0.01441 0.01835 0.10530 0.12443 Alpha virt. eigenvalues -- 0.13522 0.15239 0.16334 0.17678 0.18722 Alpha virt. eigenvalues -- 0.19452 0.20882 0.21429 0.22998 0.23480 Alpha virt. eigenvalues -- 0.24702 0.25976 0.28552 0.30235 0.34094 Alpha virt. eigenvalues -- 0.35588 0.35848 0.37077 0.39021 0.44653 Alpha virt. eigenvalues -- 0.57802 0.60624 0.66834 0.69888 0.71304 Alpha virt. eigenvalues -- 0.71683 0.73498 0.74692 0.75366 0.76085 Alpha virt. eigenvalues -- 0.78620 0.80461 0.80944 0.81878 0.82849 Alpha virt. eigenvalues -- 0.84806 0.85397 0.85912 0.88004 0.90497 Alpha virt. eigenvalues -- 0.92393 0.94420 0.97307 0.98838 0.99813 Alpha virt. eigenvalues -- 1.00682 1.03602 1.04930 1.08453 1.09480 Alpha virt. eigenvalues -- 1.11871 1.14233 1.15934 1.16864 1.19509 Alpha virt. eigenvalues -- 1.25104 1.29357 1.32147 1.32970 1.35656 Alpha virt. eigenvalues -- 1.40216 1.42668 1.46519 1.47050 1.51057 Alpha virt. eigenvalues -- 1.52891 1.55025 1.55475 1.60348 1.62671 Alpha virt. eigenvalues -- 1.66933 1.70906 1.73055 1.86204 1.88036 Alpha virt. eigenvalues -- 1.95344 2.00912 2.04331 2.06016 2.06618 Alpha virt. eigenvalues -- 2.09832 2.11045 2.12898 2.13362 2.15163 Alpha virt. eigenvalues -- 2.19074 2.23466 2.28122 2.29546 2.33781 Alpha virt. eigenvalues -- 2.35814 2.40290 2.41275 2.44819 2.46743 Alpha virt. eigenvalues -- 2.50487 2.53128 2.57941 2.60538 2.62520 Alpha virt. eigenvalues -- 2.64818 2.65868 2.67411 2.69434 2.77020 Alpha virt. eigenvalues -- 2.78099 2.79648 2.86176 2.89226 2.90560 Alpha virt. eigenvalues -- 2.94177 2.95950 3.18684 3.39296 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.150579 2 C -0.144806 3 C -0.146632 4 C -0.127683 5 C -0.109876 6 C -0.269572 7 C -0.064721 8 C -0.161748 9 C 0.654399 10 N -0.461925 11 O -0.477253 12 O -0.500731 13 H 0.144277 14 H 0.144384 15 H 0.145159 16 H 0.134772 17 H 0.148682 18 H 0.171019 19 H 0.177324 20 H 0.216982 21 H 0.204564 22 H 0.193513 23 H 0.280450 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006302 2 C -0.000422 3 C -0.001472 4 C 0.007090 5 C 0.038806 6 C 0.078771 7 C -0.064721 8 C 0.055234 9 C 0.654399 10 N -0.063848 11 O -0.196804 12 O -0.500731 13 H 0.000000 14 H 0.000000 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 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2667.0815 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5518 Y= 0.6048 Z= -1.0982 Tot= 1.9950 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H11N1O2\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_phenylalanine_3379 \\0,1\C,0,-1.6460148521,-3.3173859669,-0.7731881386\C,0,-0.259627455,- 3.2391147639,-0.9078469357\C,0,-2.3894635948,-2.1450600105,-0.62066922 83\C,0,0.3737594639,-1.995326166,-0.8898202775\C,0,-1.7528779663,-0.90 40031558,-0.6026507893\C,0,0.3537224236,0.5238375387,-0.7060962629\C,0 ,-0.360035347,-0.8113615963,-0.7362852105\C,0,0.4934814232,1.113261339 7,0.7102467418\C,0,1.5335171976,2.2310083411,0.7394186846\N,0,-0.80222 05128,1.6166856141,1.197257845\O,0,1.973400775,2.4602854086,2.00603881 87\O,0,1.8907677788,2.9056703976,-0.2019926724\H,0,-2.1443428565,-4.28 32764666,-0.7904319947\H,0,0.3300271055,-4.1440068158,-1.0319976857\H, 0,-3.4705244202,-2.1965274564,-0.5169023106\H,0,1.4549766595,-1.941451 5753,-1.002583647\H,0,-2.3356736817,0.00217528,-0.4715648437\H,0,1.355 5144137,0.4149183103,-1.1348349916\H,0,-0.1628173717,1.2607965895,-1.3 340343396\H,0,0.8143813715,0.3298069483,1.405013375\H,0,-0.7217371359, 1.9039014284,2.1712589953\H,0,-1.0679909799,2.4447862266,0.6639372865\ H,0,2.5716142964,3.2292984223,1.950314569\\Version=IA64L-G03RevC.02\St ate=1-A\HF=-551.159151\RMSD=6.372e-09\Dipole=0.1404927,0.4238225,0.645 5202\PG=C01 [X(C9H11N1O2)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 1 minutes 14.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:46:15 2006.