Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21306.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21307. 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_isoleucine_3697 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.8364 -1.3957 -0.041 C 0.2831 0.0679 0.0371 C -1.2823 0.1423 -0.0813 C -1.9051 1.4589 -0.1464 O -3.115 1.58 -0.0083 C 2.3723 -1.5707 -0.1231 C 0.8066 0.7844 1.3186 N -1.779 -0.5959 -1.2569 O -1.279 2.495 -0.3468 H 0.4419 -1.8875 -0.9335 H 0.4734 -1.9697 0.8162 H 0.6939 0.6056 -0.8236 H -1.6915 -0.3705 0.7941 H 2.6242 -2.6243 -0.266 H 2.7812 -1.0069 -0.9638 H 2.8646 -1.2419 0.7935 H 0.5111 0.2424 2.2193 H 1.8938 0.8704 1.3098 H 0.4315 1.8034 1.4099 H -2.8014 -0.5673 -1.2425 H -1.4745 -0.098 -2.0966 H -1.6864 3.2781 -0.3686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5666 estimate D2E/DX2 ! ! R2 R(1,6) 1.548 estimate D2E/DX2 ! ! R3 R(1,10) 1.0927 estimate D2E/DX2 ! ! R4 R(1,11) 1.0936 estimate D2E/DX2 ! ! R5 R(2,3) 1.5716 estimate D2E/DX2 ! ! R6 R(2,7) 1.5587 estimate D2E/DX2 ! ! R7 R(2,12) 1.0948 estimate D2E/DX2 ! ! R8 R(3,4) 1.4579 estimate D2E/DX2 ! ! R9 R(3,8) 1.4743 estimate D2E/DX2 ! ! R10 R(3,13) 1.094 estimate D2E/DX2 ! ! R11 R(4,5) 1.2238 estimate D2E/DX2 ! ! R12 R(4,9) 1.2271 estimate D2E/DX2 ! ! R13 R(6,14) 1.0927 estimate D2E/DX2 ! ! R14 R(6,15) 1.0917 estimate D2E/DX2 ! ! R15 R(6,16) 1.0912 estimate D2E/DX2 ! ! R16 R(7,17) 1.0919 estimate D2E/DX2 ! ! R17 R(7,18) 1.0906 estimate D2E/DX2 ! ! R18 R(7,19) 1.0897 estimate D2E/DX2 ! ! R19 R(8,20) 1.0229 estimate D2E/DX2 ! ! R20 R(8,21) 1.0226 estimate D2E/DX2 ! ! R21 R(9,22) 0.883 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.3012 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4921 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5138 estimate D2E/DX2 ! ! A4 A(6,1,10) 105.3076 estimate D2E/DX2 ! ! A5 A(6,1,11) 108.1532 estimate D2E/DX2 ! ! A6 A(10,1,11) 106.5072 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0943 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.5977 estimate D2E/DX2 ! ! A9 A(1,2,12) 106.6851 estimate D2E/DX2 ! ! A10 A(3,2,7) 112.0053 estimate D2E/DX2 ! ! A11 A(3,2,12) 106.9329 estimate D2E/DX2 ! ! A12 A(7,2,12) 107.1305 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.1383 estimate D2E/DX2 ! ! A14 A(2,3,8) 111.8346 estimate D2E/DX2 ! ! A15 A(2,3,13) 106.8638 estimate D2E/DX2 ! ! A16 A(4,3,8) 105.8215 estimate D2E/DX2 ! ! A17 A(4,3,13) 107.4132 estimate D2E/DX2 ! ! A18 A(8,3,13) 106.1019 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.4421 estimate D2E/DX2 ! ! A20 A(3,4,9) 123.4942 estimate D2E/DX2 ! ! A21 A(5,4,9) 116.0617 estimate D2E/DX2 ! ! A22 A(1,6,14) 110.1617 estimate D2E/DX2 ! ! A23 A(1,6,15) 110.7368 estimate D2E/DX2 ! ! A24 A(1,6,16) 111.6555 estimate D2E/DX2 ! ! A25 A(14,6,15) 108.114 estimate D2E/DX2 ! ! A26 A(14,6,16) 107.2416 estimate D2E/DX2 ! ! A27 A(15,6,16) 108.8006 estimate D2E/DX2 ! ! A28 A(2,7,17) 111.045 estimate D2E/DX2 ! ! A29 A(2,7,18) 111.3709 estimate D2E/DX2 ! ! A30 A(2,7,19) 112.5275 estimate D2E/DX2 ! ! A31 A(17,7,18) 108.3947 estimate D2E/DX2 ! ! A32 A(17,7,19) 107.5718 estimate D2E/DX2 ! ! A33 A(18,7,19) 105.6693 estimate D2E/DX2 ! ! A34 A(3,8,20) 108.15 estimate D2E/DX2 ! ! A35 A(3,8,21) 108.0984 estimate D2E/DX2 ! ! A36 A(20,8,21) 107.1917 estimate D2E/DX2 ! ! A37 A(4,9,22) 121.1621 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 172.1235 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -61.3343 estimate D2E/DX2 ! ! D3 D(6,1,2,12) 54.8426 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 52.2649 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 178.8071 estimate D2E/DX2 ! ! D6 D(10,1,2,12) -65.016 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -64.1724 estimate D2E/DX2 ! ! D8 D(11,1,2,7) 62.3698 estimate D2E/DX2 ! ! D9 D(11,1,2,12) 178.5467 estimate D2E/DX2 ! ! D10 D(2,1,6,14) -174.7556 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -55.2073 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 66.1983 estimate D2E/DX2 ! ! D13 D(10,1,6,14) -52.7098 estimate D2E/DX2 ! ! D14 D(10,1,6,15) 66.8386 estimate D2E/DX2 ! ! D15 D(10,1,6,16) -171.7558 estimate D2E/DX2 ! ! D16 D(11,1,6,14) 60.8535 estimate D2E/DX2 ! ! D17 D(11,1,6,15) -179.5982 estimate D2E/DX2 ! ! D18 D(11,1,6,16) -58.1926 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -174.4394 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -51.2533 estimate D2E/DX2 ! ! D21 D(1,2,3,13) 64.4469 estimate D2E/DX2 ! ! D22 D(7,2,3,4) 59.7692 estimate D2E/DX2 ! ! D23 D(7,2,3,8) -177.0447 estimate D2E/DX2 ! ! D24 D(7,2,3,13) -61.3445 estimate D2E/DX2 ! ! D25 D(12,2,3,4) -57.3041 estimate D2E/DX2 ! ! D26 D(12,2,3,8) 65.882 estimate D2E/DX2 ! ! D27 D(12,2,3,13) -178.4178 estimate D2E/DX2 ! ! D28 D(1,2,7,17) -58.7398 estimate D2E/DX2 ! ! D29 D(1,2,7,18) 62.1669 estimate D2E/DX2 ! ! D30 D(1,2,7,19) -179.3897 estimate D2E/DX2 ! ! D31 D(3,2,7,17) 68.4059 estimate D2E/DX2 ! ! D32 D(3,2,7,18) -170.6874 estimate D2E/DX2 ! ! D33 D(3,2,7,19) -52.244 estimate D2E/DX2 ! ! D34 D(12,2,7,17) -174.6396 estimate D2E/DX2 ! ! D35 D(12,2,7,18) -53.7328 estimate D2E/DX2 ! ! D36 D(12,2,7,19) 64.7106 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -167.4178 estimate D2E/DX2 ! ! D38 D(2,3,4,9) 13.1143 estimate D2E/DX2 ! ! D39 D(8,3,4,5) 66.4296 estimate D2E/DX2 ! ! D40 D(8,3,4,9) -113.0383 estimate D2E/DX2 ! ! D41 D(13,3,4,5) -46.5864 estimate D2E/DX2 ! ! D42 D(13,3,4,9) 133.9457 estimate D2E/DX2 ! ! D43 D(2,3,8,20) 176.0229 estimate D2E/DX2 ! ! D44 D(2,3,8,21) -68.2318 estimate D2E/DX2 ! ! D45 D(4,3,8,20) -54.0664 estimate D2E/DX2 ! ! D46 D(4,3,8,21) 61.679 estimate D2E/DX2 ! ! D47 D(13,3,8,20) 59.859 estimate D2E/DX2 ! ! D48 D(13,3,8,21) 175.6044 estimate D2E/DX2 ! ! D49 D(3,4,9,22) -179.105 estimate D2E/DX2 ! ! D50 D(5,4,9,22) 1.4056 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566641 0.000000 3 C 2.618388 1.571633 0.000000 4 C 3.959252 2.599379 1.457928 0.000000 5 O 4.946658 3.719622 2.330472 1.223763 0.000000 6 C 1.548016 2.659968 4.036362 5.241676 6.328550 7 C 2.569482 1.558739 2.595287 3.155074 4.215755 8 N 2.993060 2.523355 1.474342 2.339084 2.842259 9 O 4.439142 2.911761 2.367636 1.227055 2.079111 10 H 1.092728 2.188806 2.796283 4.162491 5.052830 11 H 1.093635 2.189754 2.889383 4.282424 5.114370 12 H 2.153595 1.094844 2.161255 2.818071 4.015207 13 H 2.852842 2.159696 1.093953 2.068059 2.544533 14 H 2.180897 3.580581 4.790504 6.099294 7.119056 15 H 2.187458 2.897844 4.314105 5.358145 6.509240 16 H 2.198554 2.991966 4.458482 5.561274 6.660452 17 H 2.810364 2.201007 2.918744 3.593665 4.460939 18 H 2.842176 2.204116 3.543007 4.110778 5.227714 19 H 3.536000 2.217783 2.814257 2.828507 3.826076 20 H 3.919622 3.399264 2.039505 2.471897 2.496496 21 H 3.354068 2.769360 2.038656 2.532318 3.141325 22 H 5.321301 3.787995 3.174757 1.845722 2.248168 6 7 8 9 10 6 C 0.000000 7 C 3.174336 0.000000 8 N 4.412372 3.901763 0.000000 9 O 5.469182 3.170085 3.260666 0.000000 10 H 2.117441 3.513404 2.589443 4.744683 0.000000 11 H 2.155761 2.819308 3.355350 4.935283 1.751913 12 H 2.836196 2.152601 2.783269 2.772996 2.508212 13 H 4.335459 2.801678 2.065203 3.111736 3.136445 14 H 1.092679 4.175388 4.948177 6.438069 2.398096 15 H 1.091717 3.509580 4.588055 5.397149 2.499740 16 H 1.091157 2.935470 5.117077 5.695097 3.044471 17 H 3.498319 1.091945 4.246324 3.855325 3.805445 18 H 2.870738 1.090632 4.714599 3.930688 3.840107 19 H 4.183461 1.089677 4.213641 2.547571 4.371999 20 H 5.387675 4.626445 1.022901 3.535203 3.515310 21 H 4.567430 4.200671 1.022605 3.134273 2.868397 22 H 6.328047 3.908994 3.975617 0.883004 5.615354 11 12 13 14 15 11 H 0.000000 12 H 3.061002 0.000000 13 H 2.691602 3.043001 0.000000 14 H 2.495115 3.803844 4.982840 0.000000 15 H 3.069418 2.641332 4.847707 1.768490 0.000000 16 H 2.499609 3.277226 4.638684 1.758227 1.774904 17 H 2.619828 3.069946 2.694121 4.342796 4.104416 18 H 3.213619 2.461966 3.828858 3.902507 3.079122 19 H 3.819754 2.547960 3.100352 5.217385 4.365012 20 H 4.114521 3.710565 2.327734 5.884041 5.606812 21 H 3.972654 2.611042 2.911613 5.150983 4.496701 22 H 5.797231 3.607646 3.829384 7.309591 6.218918 16 17 18 19 20 16 H 0.000000 17 H 3.126502 0.000000 18 H 2.381350 1.770151 0.000000 19 H 3.946362 1.760166 1.737478 0.000000 20 H 6.058377 4.859252 5.534087 4.806983 0.000000 21 H 5.337506 4.762927 4.887413 4.420826 1.646327 22 H 6.518625 4.554306 4.629458 3.134215 4.098052 21 22 21 H 0.000000 22 H 3.798544 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067858 0.609646 -0.217216 2 6 0 0.785779 -0.235346 0.093630 3 6 0 -0.544346 0.479749 -0.341615 4 6 0 -1.810847 -0.152519 0.007332 5 8 0 -2.856450 0.233230 -0.498144 6 6 0 3.414991 0.086075 0.337277 7 6 0 0.908471 -1.663485 -0.518769 8 7 0 -0.624077 1.855528 0.182372 9 8 0 -1.908543 -1.074887 0.810674 10 1 0 1.953873 1.612578 0.201339 11 1 0 2.169942 0.734122 -1.298938 12 1 0 0.743182 -0.353413 1.181255 13 1 0 -0.513476 0.571415 -1.431284 14 1 0 4.211304 0.806146 0.133980 15 1 0 3.357560 -0.060474 1.417587 16 1 0 3.703981 -0.856381 -0.130576 17 1 0 1.050926 -1.615446 -1.600315 18 1 0 1.746096 -2.211175 -0.085298 19 1 0 0.027140 -2.275846 -0.329914 20 1 0 -1.473867 2.288552 -0.187323 21 1 0 -0.728974 1.802975 1.198224 22 1 0 -2.690635 -1.443209 0.990585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9467634 0.9272364 0.7792828 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.6143829065 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.633565434 A.U. after 14 cycles Convg = 0.5604D-08 -V/T = 2.0080 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20139 -19.10582 -14.32233 -10.30578 -10.22434 Alpha occ. eigenvalues -- -10.19722 -10.17548 -10.17468 -10.17133 -1.16638 Alpha occ. eigenvalues -- -0.99994 -0.89638 -0.79277 -0.74415 -0.71321 Alpha occ. eigenvalues -- -0.66593 -0.63079 -0.56700 -0.51428 -0.49127 Alpha occ. eigenvalues -- -0.48222 -0.47335 -0.45493 -0.43481 -0.41802 Alpha occ. eigenvalues -- -0.39173 -0.38263 -0.38053 -0.36704 -0.35589 Alpha occ. eigenvalues -- -0.32816 -0.32299 -0.31559 -0.30278 -0.25756 Alpha occ. eigenvalues -- -0.24076 Alpha virt. eigenvalues -- 0.01784 0.07598 0.09758 0.10084 0.11819 Alpha virt. eigenvalues -- 0.14277 0.15831 0.16073 0.16389 0.16721 Alpha virt. eigenvalues -- 0.18035 0.18570 0.20114 0.20544 0.22040 Alpha virt. eigenvalues -- 0.23545 0.24554 0.26328 0.26787 0.31271 Alpha virt. eigenvalues -- 0.36498 0.42446 0.50475 0.51351 0.51795 Alpha virt. eigenvalues -- 0.53781 0.57152 0.57591 0.60725 0.60769 Alpha virt. eigenvalues -- 0.62793 0.64448 0.66107 0.69708 0.70025 Alpha virt. eigenvalues -- 0.71008 0.72976 0.78794 0.80611 0.81940 Alpha virt. eigenvalues -- 0.83236 0.83948 0.85830 0.88253 0.88730 Alpha virt. eigenvalues -- 0.89991 0.90441 0.91269 0.91798 0.92838 Alpha virt. eigenvalues -- 0.93604 0.94569 0.96075 0.97266 0.99212 Alpha virt. eigenvalues -- 0.99994 1.01115 1.01649 1.04670 1.06967 Alpha virt. eigenvalues -- 1.11147 1.12670 1.15370 1.23478 1.31432 Alpha virt. eigenvalues -- 1.31676 1.39195 1.40742 1.44490 1.50230 Alpha virt. eigenvalues -- 1.56597 1.57384 1.60938 1.62843 1.66943 Alpha virt. eigenvalues -- 1.69935 1.75186 1.79001 1.81006 1.84193 Alpha virt. eigenvalues -- 1.85465 1.86069 1.89042 1.91837 1.92977 Alpha virt. eigenvalues -- 1.96150 1.97726 2.01433 2.02310 2.05835 Alpha virt. eigenvalues -- 2.09098 2.10597 2.11836 2.15111 2.18718 Alpha virt. eigenvalues -- 2.20861 2.23665 2.29333 2.30601 2.32856 Alpha virt. eigenvalues -- 2.34732 2.36957 2.44359 2.47139 2.51078 Alpha virt. eigenvalues -- 2.56546 2.59947 2.65580 2.67643 2.68789 Alpha virt. eigenvalues -- 2.76926 2.81915 2.88257 2.97495 3.06938 Alpha virt. eigenvalues -- 3.19807 3.81622 3.95271 4.13256 4.22799 Alpha virt. eigenvalues -- 4.26888 4.34154 4.41196 4.53050 4.68832 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.248539 2 C -0.080236 3 C -0.050004 4 C 0.524691 5 O -0.521008 6 C -0.451578 7 C -0.467705 8 N -0.706776 9 O -0.479286 10 H 0.158982 11 H 0.126759 12 H 0.119060 13 H 0.170924 14 H 0.146616 15 H 0.140005 16 H 0.143632 17 H 0.143237 18 H 0.153338 19 H 0.150279 20 H 0.320735 21 H 0.294133 22 H 0.412742 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037202 2 C 0.038824 3 C 0.120920 4 C 0.524691 5 O -0.521008 6 C -0.021325 7 C -0.020852 8 N -0.091908 9 O -0.066543 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1534.9942 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4042 Y= -1.5091 Z= 1.6919 Tot= 2.3029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.142957616 RMS 0.019671029 Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00708 Eigenvalues --- 0.01322 0.01947 0.03017 0.03144 0.03966 Eigenvalues --- 0.03980 0.04640 0.04646 0.04681 0.04905 Eigenvalues --- 0.04950 0.05271 0.05353 0.05365 0.05551 Eigenvalues --- 0.07367 0.09039 0.12708 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17025 0.17435 0.18060 Eigenvalues --- 0.19150 0.22006 0.25000 0.25000 0.25891 Eigenvalues --- 0.26283 0.26921 0.27820 0.34259 0.34360 Eigenvalues --- 0.34396 0.34499 0.34505 0.34589 0.34615 Eigenvalues --- 0.34679 0.34740 0.34850 0.35225 0.37225 Eigenvalues --- 0.43878 0.43925 0.75972 0.92324 0.93735 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=6.140D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.453D-01. Angle between NR and scaled steps= 37.80 degrees. Angle between quadratic step and forces= 27.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05117464 RMS(Int)= 0.00156237 Iteration 2 RMS(Cart)= 0.00244354 RMS(Int)= 0.00012663 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00012648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96052 -0.01602 0.00000 -0.03924 -0.03924 2.92128 R2 2.92533 -0.00548 0.00000 -0.01294 -0.01294 2.91238 R3 2.06496 0.00161 0.00000 0.00328 0.00328 2.06824 R4 2.06667 0.00384 0.00000 0.00784 0.00784 2.07451 R5 2.96996 -0.01507 0.00000 -0.03729 -0.03729 2.93266 R6 2.94559 -0.01103 0.00000 -0.02660 -0.02660 2.91899 R7 2.06895 0.00458 0.00000 0.00939 0.00939 2.07835 R8 2.75508 0.04132 0.00000 0.07983 0.07983 2.83492 R9 2.78610 0.00686 0.00000 0.01379 0.01379 2.79989 R10 2.06727 0.00145 0.00000 0.00297 0.00297 2.07024 R11 2.31258 0.02592 0.00000 0.02394 0.02394 2.33651 R12 2.31880 0.14296 0.00000 0.13379 0.13379 2.45258 R13 2.06486 0.00156 0.00000 0.00318 0.00318 2.06804 R14 2.06305 0.00342 0.00000 0.00696 0.00696 2.07000 R15 2.06199 0.00319 0.00000 0.00648 0.00648 2.06847 R16 2.06348 0.00363 0.00000 0.00740 0.00740 2.07087 R17 2.06100 0.00245 0.00000 0.00497 0.00497 2.06596 R18 2.05919 0.00351 0.00000 0.00711 0.00711 2.06630 R19 1.93300 -0.00365 0.00000 -0.00624 -0.00624 1.92676 R20 1.93244 -0.00146 0.00000 -0.00249 -0.00249 1.92995 R21 1.66864 0.11205 0.00000 0.12381 0.12381 1.79245 A1 2.04729 -0.01264 0.00000 -0.03467 -0.03458 2.01271 A2 1.91100 -0.00068 0.00000 -0.00664 -0.00632 1.90468 A3 1.91138 0.00253 0.00000 0.00306 0.00314 1.91452 A4 1.83796 0.00916 0.00000 0.03211 0.03192 1.86988 A5 1.88763 0.00487 0.00000 0.01436 0.01414 1.90177 A6 1.85890 -0.00236 0.00000 -0.00528 -0.00561 1.85329 A7 1.97387 -0.00580 0.00000 -0.02048 -0.02044 1.95343 A8 1.93029 0.00433 0.00000 0.01209 0.01196 1.94225 A9 1.86201 0.00110 0.00000 0.00604 0.00603 1.86803 A10 1.95486 -0.00086 0.00000 -0.00459 -0.00456 1.95031 A11 1.86633 0.00219 0.00000 0.00740 0.00743 1.87377 A12 1.86978 -0.00068 0.00000 0.00107 0.00101 1.87079 A13 2.06190 -0.00685 0.00000 -0.02129 -0.02120 2.04071 A14 1.95188 -0.00649 0.00000 -0.01801 -0.01785 1.93404 A15 1.86512 0.00507 0.00000 0.01433 0.01424 1.87937 A16 1.84693 0.01210 0.00000 0.03690 0.03683 1.88376 A17 1.87471 -0.00268 0.00000 -0.01024 -0.01032 1.86440 A18 1.85183 -0.00079 0.00000 -0.00043 -0.00037 1.85145 A19 2.10211 -0.00736 0.00000 -0.01864 -0.01869 2.08342 A20 2.15538 -0.03817 0.00000 -0.09657 -0.09663 2.05875 A21 2.02566 0.04550 0.00000 0.11507 0.11501 2.14066 A22 1.92268 -0.00221 0.00000 -0.00720 -0.00719 1.91549 A23 1.93272 0.00172 0.00000 0.00530 0.00529 1.93801 A24 1.94876 0.00278 0.00000 0.00943 0.00942 1.95818 A25 1.88695 -0.00021 0.00000 -0.00133 -0.00132 1.88562 A26 1.87172 0.00023 0.00000 0.00143 0.00145 1.87317 A27 1.89893 -0.00246 0.00000 -0.00809 -0.00812 1.89081 A28 1.93810 -0.00003 0.00000 -0.00077 -0.00078 1.93732 A29 1.94379 -0.00244 0.00000 -0.00809 -0.00810 1.93568 A30 1.96398 -0.00252 0.00000 -0.00750 -0.00750 1.95647 A31 1.89184 0.00029 0.00000 -0.00047 -0.00049 1.89135 A32 1.87748 0.00152 0.00000 0.00517 0.00517 1.88265 A33 1.84428 0.00353 0.00000 0.01280 0.01279 1.85707 A34 1.88757 -0.00169 0.00000 -0.00578 -0.00576 1.88181 A35 1.88667 0.00532 0.00000 0.01717 0.01719 1.90386 A36 1.87085 -0.00202 0.00000 -0.00718 -0.00715 1.86369 A37 2.11468 -0.03406 0.00000 -0.11156 -0.11156 2.00312 D1 3.00412 0.00190 0.00000 0.00977 0.00982 3.01394 D2 -1.07048 -0.00030 0.00000 -0.00265 -0.00266 -1.07314 D3 0.95718 0.00176 0.00000 0.00831 0.00837 0.96555 D4 0.91220 -0.00082 0.00000 -0.00315 -0.00322 0.90897 D5 3.12077 -0.00302 0.00000 -0.01556 -0.01570 3.10508 D6 -1.13474 -0.00096 0.00000 -0.00460 -0.00467 -1.13941 D7 -1.12002 0.00097 0.00000 0.00527 0.00534 -1.11468 D8 1.08856 -0.00123 0.00000 -0.00715 -0.00713 1.08143 D9 3.11623 0.00083 0.00000 0.00381 0.00389 3.12012 D10 -3.05006 0.00032 0.00000 0.00027 0.00035 -3.04971 D11 -0.96355 -0.00027 0.00000 -0.00265 -0.00258 -0.96613 D12 1.15538 -0.00030 0.00000 -0.00282 -0.00273 1.15265 D13 -0.91996 -0.00158 0.00000 -0.00569 -0.00593 -0.92589 D14 1.16655 -0.00216 0.00000 -0.00861 -0.00885 1.15770 D15 -2.99770 -0.00220 0.00000 -0.00878 -0.00900 -3.00671 D16 1.06209 0.00225 0.00000 0.00994 0.01009 1.07218 D17 -3.13458 0.00166 0.00000 0.00703 0.00716 -3.12742 D18 -1.01565 0.00163 0.00000 0.00686 0.00702 -1.00864 D19 -3.04454 -0.00275 0.00000 -0.01225 -0.01229 -3.05684 D20 -0.89454 0.00272 0.00000 0.00571 0.00585 -0.88869 D21 1.12481 0.00133 0.00000 0.00412 0.00419 1.12900 D22 1.04317 -0.00323 0.00000 -0.00835 -0.00851 1.03466 D23 -3.09001 0.00224 0.00000 0.00960 0.00964 -3.08038 D24 -1.07066 0.00085 0.00000 0.00801 0.00798 -1.06268 D25 -1.00015 -0.00326 0.00000 -0.01164 -0.01175 -1.01189 D26 1.14986 0.00221 0.00000 0.00632 0.00640 1.15625 D27 -3.11398 0.00081 0.00000 0.00473 0.00474 -3.10924 D28 -1.02520 0.00309 0.00000 0.01344 0.01346 -1.01174 D29 1.08502 0.00177 0.00000 0.00680 0.00682 1.09184 D30 -3.13094 0.00291 0.00000 0.01254 0.01257 -3.11837 D31 1.19391 -0.00187 0.00000 -0.00779 -0.00782 1.18609 D32 -2.97906 -0.00319 0.00000 -0.01444 -0.01446 -2.99351 D33 -0.91183 -0.00205 0.00000 -0.00869 -0.00871 -0.92054 D34 -3.04804 -0.00011 0.00000 -0.00071 -0.00072 -3.04875 D35 -0.93781 -0.00143 0.00000 -0.00735 -0.00735 -0.94517 D36 1.12941 -0.00029 0.00000 -0.00161 -0.00161 1.12780 D37 -2.92199 -0.00234 0.00000 -0.00917 -0.00914 -2.93113 D38 0.22889 0.00068 0.00000 0.00939 0.00904 0.23792 D39 1.15942 0.00101 0.00000 -0.00105 -0.00080 1.15862 D40 -1.97289 0.00404 0.00000 0.01750 0.01737 -1.95552 D41 -0.81309 -0.00249 0.00000 -0.01306 -0.01277 -0.82586 D42 2.33779 0.00054 0.00000 0.00549 0.00540 2.34319 D43 3.07218 0.00272 0.00000 0.00998 0.01005 3.08223 D44 -1.19087 0.00224 0.00000 0.00749 0.00755 -1.18332 D45 -0.94364 -0.00149 0.00000 -0.00210 -0.00220 -0.94584 D46 1.07650 -0.00196 0.00000 -0.00458 -0.00470 1.07180 D47 1.04474 0.00049 0.00000 0.00244 0.00250 1.04724 D48 3.06488 0.00001 0.00000 -0.00004 0.00000 3.06488 D49 -3.12597 -0.00285 0.00000 -0.01610 -0.01665 3.14056 D50 0.02453 0.00029 0.00000 0.00231 0.00286 0.02739 Item Value Threshold Converged? Maximum Force 0.142958 0.002500 NO RMS Force 0.019671 0.001667 NO Maximum Displacement 0.274083 0.010000 NO RMS Displacement 0.051125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545875 0.000000 3 C 2.567009 1.551899 0.000000 4 C 3.944003 2.601400 1.500174 0.000000 5 O 4.930473 3.726107 2.366175 1.236430 0.000000 6 C 1.541166 2.608204 3.967992 5.196242 6.289586 7 C 2.551304 1.544660 2.563296 3.121893 4.195694 8 N 2.919273 2.497517 1.481640 2.411318 2.915306 9 O 4.351451 2.837134 2.400111 1.297851 2.223672 10 H 1.094465 2.167144 2.735367 4.142887 5.026202 11 H 1.097785 2.176843 2.838365 4.267766 5.094744 12 H 2.143644 1.099814 2.153242 2.819945 4.024348 13 H 2.815391 2.154351 1.095526 2.098082 2.569581 14 H 2.170866 3.534906 4.728927 6.066628 7.091812 15 H 2.187984 2.847890 4.249190 5.307663 6.467449 16 H 2.201782 2.944821 4.392908 5.508179 6.616102 17 H 2.792992 2.190921 2.886057 3.564582 4.439324 18 H 2.826919 2.187787 3.511638 4.080195 5.211365 19 H 3.514971 2.202801 2.782375 2.768270 3.785441 20 H 3.844753 3.370034 2.039472 2.538841 2.574850 21 H 3.286199 2.753218 2.056141 2.614743 3.223269 22 H 5.298934 3.780941 3.245501 1.901492 2.369314 6 7 8 9 10 6 C 0.000000 7 C 3.121998 0.000000 8 N 4.328755 3.868967 0.000000 9 O 5.315578 3.055914 3.330552 0.000000 10 H 2.137065 3.491808 2.487149 4.666576 0.000000 11 H 2.163310 2.806122 3.284619 4.869613 1.752947 12 H 2.786715 2.144677 2.764058 2.667693 2.494744 13 H 4.283453 2.779726 2.072349 3.158421 3.089752 14 H 1.094360 4.127845 4.864491 6.302030 2.418244 15 H 1.095399 3.457101 4.508805 5.220981 2.524730 16 H 1.094587 2.880814 5.043324 5.527061 3.067097 17 H 3.454658 1.095859 4.212662 3.776743 3.784412 18 H 2.812114 1.093260 4.675768 3.792131 3.825544 19 H 4.131637 1.093439 4.185907 2.410804 4.342035 20 H 5.303763 4.592507 1.019598 3.641712 3.410612 21 H 4.482610 4.180798 1.021285 3.209367 2.767724 22 H 6.243845 3.859535 4.083042 0.948522 5.597066 11 12 13 14 15 11 H 0.000000 12 H 3.058715 0.000000 13 H 2.644800 3.045957 0.000000 14 H 2.501697 3.757554 4.937485 0.000000 15 H 3.081432 2.581835 4.801337 1.771981 0.000000 16 H 2.515135 3.233155 4.587231 1.763281 1.775497 17 H 2.601526 3.067522 2.664721 4.302047 4.064886 18 H 3.204898 2.448854 3.807272 3.844751 3.019351 19 H 3.804054 2.533930 3.077689 5.170801 4.307227 20 H 4.039284 3.685361 2.329476 5.800789 5.525446 21 H 3.911512 2.597326 2.925018 5.060884 4.411603 22 H 5.790957 3.575028 3.908072 7.241511 6.111151 16 17 18 19 20 16 H 0.000000 17 H 3.080261 0.000000 18 H 2.313359 1.775142 0.000000 19 H 3.894128 1.769694 1.750982 0.000000 20 H 5.984030 4.824905 5.495834 4.776481 0.000000 21 H 5.266101 4.742722 4.859968 4.407542 1.638264 22 H 6.417923 4.529116 4.556852 3.053040 4.231235 21 22 21 H 0.000000 22 H 3.912084 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032840 0.617963 -0.213457 2 6 0 0.771467 -0.225945 0.080635 3 6 0 -0.528743 0.509436 -0.340148 4 6 0 -1.827783 -0.160678 -0.002559 5 8 0 -2.876015 0.260614 -0.505034 6 6 0 3.353738 0.041147 0.332167 7 6 0 0.870992 -1.626275 -0.563682 8 7 0 -0.563306 1.880307 0.220901 9 8 0 -1.802110 -1.149024 0.838233 10 1 0 1.909395 1.612665 0.226070 11 1 0 2.130935 0.771767 -1.295979 12 1 0 0.728177 -0.371694 1.169889 13 1 0 -0.506583 0.627678 -1.429049 14 1 0 4.167846 0.751017 0.156277 15 1 0 3.288255 -0.139455 1.410589 16 1 0 3.628596 -0.898068 -0.158190 17 1 0 1.012592 -1.550630 -1.647718 18 1 0 1.709346 -2.189557 -0.145241 19 1 0 -0.024960 -2.226608 -0.383457 20 1 0 -1.403974 2.339367 -0.128560 21 1 0 -0.658824 1.823287 1.236109 22 1 0 -2.647730 -1.538527 1.019638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8613138 0.9505661 0.7938884 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3997566693 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.666532811 A.U. after 13 cycles Convg = 0.5400D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040881420 RMS 0.005966016 Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00708 Eigenvalues --- 0.01322 0.02023 0.03172 0.03226 0.03979 Eigenvalues --- 0.04045 0.04598 0.04679 0.04730 0.04813 Eigenvalues --- 0.05041 0.05298 0.05318 0.05420 0.05562 Eigenvalues --- 0.07190 0.08731 0.12498 0.15419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.17041 0.17176 0.18230 Eigenvalues --- 0.19141 0.21942 0.24593 0.25825 0.26206 Eigenvalues --- 0.26869 0.27800 0.29492 0.34262 0.34359 Eigenvalues --- 0.34392 0.34500 0.34505 0.34585 0.34615 Eigenvalues --- 0.34684 0.34742 0.34871 0.35309 0.36471 Eigenvalues --- 0.43891 0.43925 0.68971 0.84404 1.00305 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: 1.33704 -0.33704 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.09581588 RMS(Int)= 0.00270989 Iteration 2 RMS(Cart)= 0.00431969 RMS(Int)= 0.00018603 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00018585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92128 -0.00359 -0.00731 -0.00124 -0.00854 2.91274 R2 2.91238 -0.00247 -0.00241 -0.00371 -0.00612 2.90626 R3 2.06824 -0.00009 0.00061 -0.00085 -0.00024 2.06800 R4 2.07451 0.00144 0.00146 0.00151 0.00297 2.07748 R5 2.93266 -0.00301 -0.00694 -0.00012 -0.00707 2.92560 R6 2.91899 -0.00275 -0.00495 -0.00161 -0.00656 2.91242 R7 2.07835 0.00140 0.00175 0.00112 0.00287 2.08122 R8 2.83492 0.01739 0.01487 0.01894 0.03381 2.86872 R9 2.79989 -0.00070 0.00257 -0.00422 -0.00165 2.79825 R10 2.07024 0.00058 0.00055 0.00066 0.00121 2.07145 R11 2.33651 -0.02104 0.00446 -0.02020 -0.01574 2.32077 R12 2.45258 0.04088 0.02491 0.01242 0.03733 2.48992 R13 2.06804 0.00081 0.00059 0.00109 0.00169 2.06973 R14 2.07000 0.00110 0.00130 0.00095 0.00225 2.07225 R15 2.06847 0.00067 0.00121 0.00014 0.00134 2.06981 R16 2.07087 0.00134 0.00138 0.00138 0.00276 2.07363 R17 2.06596 0.00059 0.00093 0.00027 0.00119 2.06716 R18 2.06630 -0.00021 0.00132 -0.00188 -0.00055 2.06575 R19 1.92676 -0.00026 -0.00116 0.00070 -0.00046 1.92630 R20 1.92995 -0.00039 -0.00046 -0.00021 -0.00067 1.92928 R21 1.79245 0.02544 0.02306 0.00518 0.02824 1.82068 A1 2.01271 -0.00423 -0.00644 -0.00558 -0.01201 2.00070 A2 1.90468 -0.00074 -0.00118 -0.00271 -0.00376 1.90092 A3 1.91452 0.00044 0.00059 -0.00790 -0.00734 1.90718 A4 1.86988 0.00407 0.00594 0.01808 0.02398 1.89386 A5 1.90177 0.00167 0.00263 0.00070 0.00315 1.90492 A6 1.85329 -0.00093 -0.00104 -0.00177 -0.00299 1.85030 A7 1.95343 -0.00256 -0.00381 -0.01352 -0.01740 1.93602 A8 1.94225 0.00066 0.00223 -0.00642 -0.00442 1.93783 A9 1.86803 0.00087 0.00112 0.00816 0.00932 1.87735 A10 1.95031 0.00032 -0.00085 -0.00370 -0.00473 1.94558 A11 1.87377 0.00057 0.00138 0.00434 0.00580 1.87956 A12 1.87079 0.00030 0.00019 0.01348 0.01366 1.88445 A13 2.04071 -0.00007 -0.00395 0.00680 0.00286 2.04357 A14 1.93404 -0.00039 -0.00332 0.00760 0.00428 1.93831 A15 1.87937 0.00113 0.00265 0.00384 0.00647 1.88584 A16 1.88376 0.00097 0.00686 -0.00466 0.00216 1.88593 A17 1.86440 -0.00173 -0.00192 -0.01514 -0.01706 1.84733 A18 1.85145 0.00004 -0.00007 0.00025 0.00015 1.85161 A19 2.08342 0.00931 -0.00348 0.03129 0.02683 2.11025 A20 2.05875 -0.00851 -0.01799 -0.00343 -0.02238 2.03637 A21 2.14066 -0.00087 0.02142 -0.02974 -0.00924 2.13142 A22 1.91549 0.00054 -0.00134 0.00566 0.00431 1.91981 A23 1.93801 0.00052 0.00099 -0.00057 0.00041 1.93842 A24 1.95818 0.00119 0.00175 0.00313 0.00487 1.96304 A25 1.88562 -0.00076 -0.00025 -0.00390 -0.00415 1.88147 A26 1.87317 -0.00042 0.00027 0.00041 0.00066 1.87382 A27 1.89081 -0.00120 -0.00151 -0.00506 -0.00658 1.88423 A28 1.93732 -0.00019 -0.00015 -0.00291 -0.00307 1.93425 A29 1.93568 -0.00041 -0.00151 0.00007 -0.00146 1.93423 A30 1.95647 -0.00058 -0.00140 0.00216 0.00076 1.95724 A31 1.89135 -0.00059 -0.00009 -0.00767 -0.00779 1.88356 A32 1.88265 0.00056 0.00096 0.00187 0.00284 1.88548 A33 1.85707 0.00129 0.00238 0.00655 0.00892 1.86599 A34 1.88181 0.00054 -0.00107 0.00316 0.00208 1.88389 A35 1.90386 0.00103 0.00320 -0.00129 0.00191 1.90577 A36 1.86369 -0.00106 -0.00133 -0.00510 -0.00642 1.85727 A37 2.00312 -0.02136 -0.02078 -0.06609 -0.08687 1.91625 D1 3.01394 0.00100 0.00183 -0.00264 -0.00087 3.01307 D2 -1.07314 -0.00004 -0.00049 -0.02297 -0.02345 -1.09659 D3 0.96555 0.00119 0.00156 -0.00542 -0.00386 0.96170 D4 0.90897 -0.00085 -0.00060 -0.02029 -0.02095 0.88802 D5 3.10508 -0.00189 -0.00292 -0.04061 -0.04353 3.06155 D6 -1.13941 -0.00065 -0.00087 -0.02306 -0.02393 -1.16335 D7 -1.11468 0.00044 0.00099 -0.01220 -0.01122 -1.12590 D8 1.08143 -0.00060 -0.00133 -0.03253 -0.03380 1.04763 D9 3.12012 0.00063 0.00072 -0.01498 -0.01420 3.10592 D10 -3.04971 0.00009 0.00006 -0.00807 -0.00797 -3.05768 D11 -0.96613 -0.00017 -0.00048 -0.00964 -0.01009 -0.97622 D12 1.15265 -0.00051 -0.00051 -0.01438 -0.01486 1.13779 D13 -0.92589 -0.00059 -0.00110 -0.00172 -0.00291 -0.92879 D14 1.15770 -0.00085 -0.00165 -0.00329 -0.00503 1.15267 D15 -3.00671 -0.00119 -0.00168 -0.00802 -0.00980 -3.01650 D16 1.07218 0.00127 0.00188 0.00593 0.00788 1.08006 D17 -3.12742 0.00101 0.00133 0.00436 0.00576 -3.12166 D18 -1.00864 0.00066 0.00131 -0.00038 0.00099 -1.00765 D19 -3.05684 -0.00068 -0.00229 0.10351 0.10125 -2.95559 D20 -0.88869 0.00026 0.00109 0.10919 0.11034 -0.77835 D21 1.12900 0.00075 0.00078 0.11576 0.11660 1.24561 D22 1.03466 0.00019 -0.00158 0.12546 0.12380 1.15847 D23 -3.08038 0.00114 0.00179 0.13114 0.13290 -2.94748 D24 -1.06268 0.00162 0.00149 0.13771 0.13916 -0.92352 D25 -1.01189 -0.00070 -0.00219 0.10854 0.10632 -0.90557 D26 1.15625 0.00025 0.00119 0.11422 0.11542 1.27167 D27 -3.10924 0.00073 0.00088 0.12078 0.12168 -2.98756 D28 -1.01174 0.00173 0.00251 -0.00968 -0.00717 -1.01891 D29 1.09184 0.00058 0.00127 -0.02128 -0.01998 1.07186 D30 -3.11837 0.00156 0.00234 -0.01153 -0.00917 -3.12754 D31 1.18609 -0.00091 -0.00146 -0.03541 -0.03689 1.14920 D32 -2.99351 -0.00206 -0.00269 -0.04700 -0.04970 -3.04322 D33 -0.92054 -0.00108 -0.00162 -0.03725 -0.03889 -0.95943 D34 -3.04875 0.00015 -0.00013 -0.02399 -0.02413 -3.07288 D35 -0.94517 -0.00100 -0.00137 -0.03559 -0.03695 -0.98212 D36 1.12780 -0.00003 -0.00030 -0.02583 -0.02613 1.10167 D37 -2.93113 -0.00067 -0.00170 0.00187 -0.00002 -2.93115 D38 0.23792 0.00215 0.00168 0.07722 0.07902 0.31695 D39 1.15862 -0.00092 -0.00015 -0.00963 -0.00992 1.14870 D40 -1.95552 0.00190 0.00324 0.06572 0.06912 -1.88640 D41 -0.82586 -0.00058 -0.00238 -0.00035 -0.00287 -0.82873 D42 2.34319 0.00224 0.00101 0.07499 0.07617 2.41936 D43 3.08223 0.00074 0.00187 0.02078 0.02266 3.10489 D44 -1.18332 0.00032 0.00141 0.01579 0.01720 -1.16612 D45 -0.94584 0.00110 -0.00041 0.03160 0.03117 -0.91467 D46 1.07180 0.00068 -0.00088 0.02661 0.02571 1.09751 D47 1.04724 -0.00042 0.00047 0.01219 0.01267 1.05991 D48 3.06488 -0.00084 0.00000 0.00720 0.00721 3.07209 D49 3.14056 -0.00251 -0.00310 -0.05392 -0.05647 3.08409 D50 0.02739 0.00025 0.00053 0.02303 0.02301 0.05040 Item Value Threshold Converged? Maximum Force 0.040881 0.002500 NO RMS Force 0.005966 0.001667 NO Maximum Displacement 0.466735 0.010000 NO RMS Displacement 0.095678 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541354 0.000000 3 C 2.545020 1.548159 0.000000 4 C 3.937965 2.615657 1.518063 0.000000 5 O 4.936219 3.741022 2.393333 1.228100 0.000000 6 C 1.537929 2.591708 3.941690 5.182629 6.284001 7 C 2.540857 1.541188 2.553221 3.192205 4.244804 8 N 2.840707 2.497365 1.480768 2.427059 2.945798 9 O 4.327348 2.850218 2.415896 1.317608 2.228254 10 H 1.094338 2.160304 2.696571 4.090485 4.989452 11 H 1.099357 2.168636 2.813181 4.282436 5.124747 12 H 2.147850 1.101332 2.155457 2.793372 4.000821 13 H 2.854047 2.156397 1.096166 2.101131 2.591144 14 H 2.171829 3.524730 4.708060 6.054419 7.092868 15 H 2.186316 2.834041 4.225606 5.274855 6.439466 16 H 2.202897 2.924445 4.367870 5.515541 6.627828 17 H 2.783299 2.186733 2.856273 3.639359 4.496985 18 H 2.805999 2.184141 3.505242 4.150495 5.261642 19 H 3.505680 2.200038 2.788587 2.865149 3.849522 20 H 3.788071 3.369784 2.039998 2.539128 2.598863 21 H 3.161485 2.747648 2.056441 2.640849 3.259137 22 H 5.286352 3.808406 3.244166 1.877258 2.301260 6 7 8 9 10 6 C 0.000000 7 C 3.109584 0.000000 8 N 4.266097 3.853401 0.000000 9 O 5.278456 3.228886 3.315808 0.000000 10 H 2.152077 3.479716 2.383250 4.564986 0.000000 11 H 2.163962 2.773595 3.168156 4.894635 1.752132 12 H 2.775047 2.153042 2.826235 2.578914 2.505737 13 H 4.304136 2.711590 2.072179 3.188105 3.134002 14 H 1.095253 4.112813 4.788731 6.256334 2.442172 15 H 1.096589 3.460482 4.480999 5.136201 2.541192 16 H 1.095299 2.861273 4.981651 5.542509 3.081245 17 H 3.457969 1.097320 4.138430 3.976277 3.761328 18 H 2.785659 1.093892 4.669076 3.957355 3.815911 19 H 4.112494 1.093147 4.213037 2.664456 4.331178 20 H 5.254124 4.576028 1.019356 3.615669 3.330980 21 H 4.374469 4.201621 1.020931 3.180966 2.579046 22 H 6.233044 4.067762 4.039757 0.963464 5.490952 11 12 13 14 15 11 H 0.000000 12 H 3.059333 0.000000 13 H 2.684206 3.047588 0.000000 14 H 2.509364 3.753274 4.980321 0.000000 15 H 3.083309 2.569255 4.818027 1.770991 0.000000 16 H 2.519892 3.210620 4.590627 1.764999 1.772810 17 H 2.563801 3.074262 2.572592 4.298698 4.081890 18 H 3.152152 2.470946 3.747096 3.809072 3.026745 19 H 3.777854 2.534040 2.995732 5.151802 4.299390 20 H 3.953006 3.727279 2.335542 5.743148 5.499851 21 H 3.764561 2.662435 2.925788 4.921742 4.338384 22 H 5.825598 3.513766 3.913412 7.215692 6.053378 16 17 18 19 20 16 H 0.000000 17 H 3.093130 0.000000 18 H 2.262613 1.771830 0.000000 19 H 3.863194 1.772467 1.757079 0.000000 20 H 5.934966 4.754509 5.487602 4.797394 0.000000 21 H 5.178955 4.705873 4.891412 4.490928 1.633868 22 H 6.473017 4.766145 4.778238 3.348953 4.157468 21 22 21 H 0.000000 22 H 3.863428 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010086 0.629241 -0.158460 2 6 0 0.771722 -0.263090 0.055950 3 6 0 -0.520590 0.471183 -0.377141 4 6 0 -1.841829 -0.173883 0.000661 5 8 0 -2.898104 0.219393 -0.487033 6 6 0 3.319771 0.054777 0.407174 7 6 0 0.927415 -1.610369 -0.676076 8 7 0 -0.532081 1.865954 0.120009 9 8 0 -1.806099 -1.078369 0.958116 10 1 0 1.829491 1.603992 0.305027 11 1 0 2.135952 0.823112 -1.233243 12 1 0 0.693700 -0.469644 1.134922 13 1 0 -0.522504 0.538628 -1.471229 14 1 0 4.129478 0.782988 0.290290 15 1 0 3.222464 -0.169647 1.476132 16 1 0 3.629472 -0.863192 -0.103803 17 1 0 1.079493 -1.454668 -1.751595 18 1 0 1.788263 -2.164824 -0.291216 19 1 0 0.052208 -2.252612 -0.547598 20 1 0 -1.382376 2.313544 -0.220210 21 1 0 -0.597745 1.858599 1.138800 22 1 0 -2.699155 -1.383310 1.152345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8456356 0.9416188 0.8010211 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.7149642880 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.671189169 A.U. after 13 cycles Convg = 0.6291D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026296105 RMS 0.003591643 Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.71D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00317 0.00707 Eigenvalues --- 0.01302 0.02384 0.03215 0.03441 0.03942 Eigenvalues --- 0.03997 0.04587 0.04675 0.04688 0.04861 Eigenvalues --- 0.04906 0.05270 0.05310 0.05488 0.05529 Eigenvalues --- 0.07179 0.08612 0.11917 0.12454 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16043 0.16887 0.17418 0.18844 Eigenvalues --- 0.20597 0.22116 0.23470 0.25891 0.26783 Eigenvalues --- 0.26852 0.27803 0.29409 0.34281 0.34329 Eigenvalues --- 0.34388 0.34458 0.34510 0.34600 0.34609 Eigenvalues --- 0.34690 0.34747 0.34807 0.35247 0.36570 Eigenvalues --- 0.43897 0.43939 0.59235 0.82779 1.00886 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 Cosine: 0.802 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38878 -0.38878 Cosine: 0.981 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.13147033 RMS(Int)= 0.00437535 Iteration 2 RMS(Cart)= 0.00844687 RMS(Int)= 0.00010881 Iteration 3 RMS(Cart)= 0.00002663 RMS(Int)= 0.00010808 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010808 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91274 0.00126 -0.00180 -0.00106 -0.00285 2.90988 R2 2.90626 -0.00130 -0.00129 -0.00690 -0.00818 2.89808 R3 2.06800 -0.00089 -0.00005 -0.00204 -0.00209 2.06591 R4 2.07748 0.00043 0.00062 0.00266 0.00328 2.08077 R5 2.92560 -0.00100 -0.00148 -0.00715 -0.00863 2.91696 R6 2.91242 -0.00208 -0.00138 -0.00981 -0.01118 2.90124 R7 2.08122 -0.00026 0.00060 0.00107 0.00167 2.08289 R8 2.86872 0.00659 0.00710 0.03303 0.04013 2.90886 R9 2.79825 -0.00119 -0.00035 -0.00296 -0.00331 2.79494 R10 2.07145 0.00049 0.00025 0.00181 0.00206 2.07352 R11 2.32077 -0.01366 -0.00331 -0.01750 -0.02081 2.29996 R12 2.48992 0.02630 0.00785 0.04857 0.05642 2.54634 R13 2.06973 0.00035 0.00035 0.00172 0.00207 2.07180 R14 2.07225 0.00054 0.00047 0.00255 0.00303 2.07528 R15 2.06981 0.00006 0.00028 0.00101 0.00129 2.07110 R16 2.07363 0.00027 0.00058 0.00219 0.00277 2.07640 R17 2.06716 0.00004 0.00025 0.00082 0.00107 2.06823 R18 2.06575 0.00145 -0.00012 0.00329 0.00318 2.06892 R19 1.92630 0.00027 -0.00010 -0.00001 -0.00010 1.92620 R20 1.92928 0.00024 -0.00014 0.00001 -0.00013 1.92915 R21 1.82068 0.01158 0.00593 0.03271 0.03864 1.85933 A1 2.00070 -0.00180 -0.00252 -0.01175 -0.01428 1.98642 A2 1.90092 0.00026 -0.00079 0.00078 0.00008 1.90100 A3 1.90718 0.00003 -0.00154 -0.00699 -0.00857 1.89861 A4 1.89386 0.00130 0.00504 0.02026 0.02528 1.91915 A5 1.90492 0.00092 0.00066 0.00450 0.00497 1.90989 A6 1.85030 -0.00062 -0.00063 -0.00633 -0.00710 1.84320 A7 1.93602 0.00235 -0.00366 0.00616 0.00243 1.93846 A8 1.93783 0.00177 -0.00093 0.00714 0.00607 1.94390 A9 1.87735 -0.00065 0.00196 0.01385 0.01576 1.89311 A10 1.94558 -0.00436 -0.00099 -0.02634 -0.02738 1.91820 A11 1.87956 0.00059 0.00122 0.00229 0.00340 1.88296 A12 1.88445 0.00034 0.00287 -0.00197 0.00077 1.88522 A13 2.04357 -0.00539 0.00060 -0.02569 -0.02513 2.01843 A14 1.93831 0.00432 0.00090 0.02329 0.02407 1.96238 A15 1.88584 0.00111 0.00136 0.01229 0.01305 1.89889 A16 1.88593 0.00060 0.00045 0.00220 0.00290 1.88882 A17 1.84733 0.00051 -0.00359 -0.01907 -0.02265 1.82468 A18 1.85161 -0.00101 0.00003 0.00806 0.00776 1.85936 A19 2.11025 0.00588 0.00564 0.03262 0.03799 2.14824 A20 2.03637 -0.00692 -0.00470 -0.03237 -0.03735 1.99903 A21 2.13142 0.00118 -0.00194 0.00354 0.00132 2.13275 A22 1.91981 0.00066 0.00091 0.00606 0.00694 1.92675 A23 1.93842 0.00038 0.00009 0.00135 0.00144 1.93986 A24 1.96304 0.00038 0.00102 0.00400 0.00500 1.96805 A25 1.88147 -0.00057 -0.00087 -0.00474 -0.00561 1.87586 A26 1.87382 -0.00036 0.00014 -0.00034 -0.00025 1.87357 A27 1.88423 -0.00057 -0.00138 -0.00695 -0.00833 1.87591 A28 1.93425 -0.00023 -0.00065 -0.00342 -0.00408 1.93017 A29 1.93423 0.00056 -0.00031 0.00318 0.00286 1.93709 A30 1.95724 -0.00098 0.00016 -0.00450 -0.00435 1.95289 A31 1.88356 -0.00024 -0.00164 -0.00457 -0.00621 1.87735 A32 1.88548 0.00044 0.00060 0.00168 0.00226 1.88774 A33 1.86599 0.00049 0.00187 0.00793 0.00980 1.87579 A34 1.88389 0.00053 0.00044 0.00347 0.00391 1.88781 A35 1.90577 0.00050 0.00040 0.00285 0.00325 1.90903 A36 1.85727 -0.00057 -0.00135 -0.00631 -0.00766 1.84961 A37 1.91625 -0.00951 -0.01825 -0.08636 -0.10462 1.81163 D1 3.01307 0.00170 -0.00018 0.03041 0.03022 3.04328 D2 -1.09659 -0.00094 -0.00493 0.00599 0.00098 -1.09561 D3 0.96170 0.00007 -0.00081 0.01597 0.01513 0.97683 D4 0.88802 0.00106 -0.00440 0.01162 0.00725 0.89527 D5 3.06155 -0.00159 -0.00915 -0.01280 -0.02199 3.03956 D6 -1.16335 -0.00058 -0.00503 -0.00282 -0.00783 -1.17118 D7 -1.12590 0.00164 -0.00236 0.02255 0.02026 -1.10563 D8 1.04763 -0.00101 -0.00710 -0.00187 -0.00898 1.03865 D9 3.10592 0.00000 -0.00298 0.00811 0.00518 3.11110 D10 -3.05768 -0.00011 -0.00168 -0.00511 -0.00676 -3.06445 D11 -0.97622 -0.00016 -0.00212 -0.00624 -0.00835 -0.98457 D12 1.13779 -0.00036 -0.00312 -0.01143 -0.01456 1.12323 D13 -0.92879 -0.00003 -0.00061 0.00308 0.00242 -0.92638 D14 1.15267 -0.00008 -0.00106 0.00195 0.00083 1.15350 D15 -3.01650 -0.00028 -0.00206 -0.00324 -0.00538 -3.02188 D16 1.08006 0.00043 0.00166 0.00891 0.01063 1.09069 D17 -3.12166 0.00038 0.00121 0.00778 0.00905 -3.11261 D18 -1.00765 0.00018 0.00021 0.00259 0.00284 -1.00481 D19 -2.95559 -0.00154 0.02128 -0.23114 -0.20981 3.11779 D20 -0.77835 -0.00130 0.02319 -0.22850 -0.20545 -0.98380 D21 1.24561 0.00051 0.02450 -0.19878 -0.17408 1.07153 D22 1.15847 -0.00238 0.02602 -0.22571 -0.19972 0.95875 D23 -2.94748 -0.00214 0.02793 -0.22308 -0.19536 3.14035 D24 -0.92352 -0.00033 0.02924 -0.19335 -0.16399 -1.08751 D25 -0.90557 -0.00066 0.02234 -0.20961 -0.18726 -1.09283 D26 1.27167 -0.00042 0.02425 -0.20698 -0.18290 1.08877 D27 -2.98756 0.00139 0.02557 -0.17726 -0.15153 -3.13909 D28 -1.01891 -0.00031 -0.00151 0.00445 0.00293 -1.01598 D29 1.07186 -0.00039 -0.00420 -0.00144 -0.00565 1.06620 D30 -3.12754 -0.00003 -0.00193 0.00778 0.00584 -3.12170 D31 1.14920 0.00086 -0.00775 -0.00156 -0.00933 1.13988 D32 -3.04322 0.00078 -0.01044 -0.00745 -0.01791 -3.06113 D33 -0.95943 0.00113 -0.00817 0.00177 -0.00642 -0.96585 D34 -3.07288 -0.00072 -0.00507 -0.01521 -0.02025 -3.09314 D35 -0.98212 -0.00081 -0.00776 -0.02110 -0.02884 -1.01095 D36 1.10167 -0.00045 -0.00549 -0.01188 -0.01735 1.08432 D37 -2.93115 0.00237 -0.00000 0.06215 0.06199 -2.86916 D38 0.31695 0.00078 0.01661 0.02291 0.03933 0.35628 D39 1.14870 0.00014 -0.00208 0.04841 0.04630 1.19500 D40 -1.88640 -0.00145 0.01453 0.00917 0.02364 -1.86275 D41 -0.82873 0.00078 -0.00060 0.04730 0.04692 -0.78181 D42 2.41936 -0.00081 0.01601 0.00806 0.02427 2.44363 D43 3.10489 0.00231 0.00476 0.03697 0.04172 -3.13657 D44 -1.16612 0.00219 0.00361 0.03288 0.03648 -1.12964 D45 -0.91467 -0.00105 0.00655 0.02248 0.02907 -0.88560 D46 1.09751 -0.00117 0.00540 0.01838 0.02383 1.12134 D47 1.05991 -0.00068 0.00266 0.00549 0.00812 1.06804 D48 3.07209 -0.00080 0.00151 0.00140 0.00288 3.07497 D49 3.08409 0.00025 -0.01187 0.00092 -0.01097 3.07312 D50 0.05040 -0.00166 0.00483 -0.04071 -0.03585 0.01455 Item Value Threshold Converged? Maximum Force 0.026296 0.002500 NO RMS Force 0.003592 0.001667 NO Maximum Displacement 0.533613 0.010000 NO RMS Displacement 0.133855 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539844 0.000000 3 C 2.542135 1.543591 0.000000 4 C 3.951336 2.609405 1.539301 0.000000 5 O 4.953774 3.735879 2.428199 1.217089 0.000000 6 C 1.533599 2.574882 3.928217 5.180169 6.280267 7 C 2.540006 1.535270 2.520591 3.028933 4.075743 8 N 2.973449 2.512529 1.479018 2.445552 3.011708 9 O 4.327900 2.810309 2.430585 1.347463 2.246029 10 H 1.093230 2.158221 2.698074 4.172746 5.085244 11 H 1.101094 2.162255 2.795163 4.227829 5.071946 12 H 2.158988 1.102216 2.154668 2.860235 4.057861 13 H 2.778511 2.162918 1.097258 2.102821 2.603381 14 H 2.173880 3.516481 4.708659 6.075439 7.118422 15 H 2.184732 2.819090 4.219496 5.319013 6.483408 16 H 2.203100 2.902879 4.341613 5.445605 6.547590 17 H 2.779458 2.179663 2.811806 3.416802 4.255970 18 H 2.806490 2.181401 3.481872 4.022081 5.114929 19 H 3.503534 2.192978 2.749087 2.648802 3.626853 20 H 3.900759 3.380777 2.041167 2.544250 2.670063 21 H 3.342043 2.753676 2.057101 2.669728 3.337146 22 H 5.295473 3.781042 3.236980 1.848291 2.231937 6 7 8 9 10 6 C 0.000000 7 C 3.093257 0.000000 8 N 4.370758 3.849735 0.000000 9 O 5.251056 2.963543 3.320825 0.000000 10 H 2.166025 3.475165 2.535946 4.666147 0.000000 11 H 2.165113 2.764111 3.347919 4.821183 1.747937 12 H 2.776814 2.149096 2.761408 2.640002 2.520763 13 H 4.235912 2.761339 2.077292 3.203663 3.018671 14 H 1.096350 4.100110 4.946206 6.260050 2.466160 15 H 1.098190 3.446775 4.536418 5.168431 2.560341 16 H 1.095980 2.837919 5.072601 5.416795 3.093861 17 H 3.443485 1.098785 4.178794 3.671045 3.749039 18 H 2.769208 1.094458 4.677786 3.724100 3.819256 19 H 4.096903 1.094828 4.141569 2.285450 4.323427 20 H 5.348174 4.558579 1.019301 3.617860 3.462287 21 H 4.527271 4.145133 1.020863 3.182966 2.847970 22 H 6.230310 3.806725 4.020826 0.983914 5.607066 11 12 13 14 15 11 H 0.000000 12 H 3.064587 0.000000 13 H 2.580041 3.058865 0.000000 14 H 2.521051 3.761169 4.899712 0.000000 15 H 3.086305 2.570475 4.767149 1.769536 0.000000 16 H 2.524781 3.204009 4.541574 1.766268 1.769269 17 H 2.548686 3.070784 2.602708 4.287309 4.071414 18 H 3.141759 2.479861 3.781099 3.790092 3.016834 19 H 3.767329 2.520594 3.085432 5.139859 4.284698 20 H 4.109532 3.673582 2.347481 5.893323 5.553032 21 H 3.972791 2.578693 2.931272 5.151535 4.442480 22 H 5.738795 3.607644 3.893314 7.242975 6.130968 16 17 18 19 20 16 H 0.000000 17 H 3.076945 0.000000 18 H 2.232077 1.769456 0.000000 19 H 3.840736 1.776468 1.765252 0.000000 20 H 6.012859 4.774956 5.482335 4.711137 0.000000 21 H 5.285053 4.697593 4.855239 4.336501 1.629077 22 H 6.361444 4.427184 4.554624 2.975595 4.116947 21 22 21 H 0.000000 22 H 3.856707 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048376 0.606244 -0.238738 2 6 0 0.781177 -0.195049 0.112340 3 6 0 -0.492001 0.561840 -0.322180 4 6 0 -1.822971 -0.161906 -0.049859 5 8 0 -2.874440 0.163151 -0.569528 6 6 0 3.344384 -0.023132 0.286785 7 6 0 0.805025 -1.589456 -0.529621 8 7 0 -0.572720 1.915798 0.267547 9 8 0 -1.754242 -1.124575 0.890459 10 1 0 1.943476 1.623097 0.148764 11 1 0 2.109666 0.711115 -1.333111 12 1 0 0.741558 -0.324036 1.206266 13 1 0 -0.469159 0.696315 -1.410928 14 1 0 4.199412 0.629510 0.074724 15 1 0 3.301765 -0.167949 1.374550 16 1 0 3.556812 -0.997855 -0.167046 17 1 0 0.894458 -1.510520 -1.621912 18 1 0 1.658630 -2.172192 -0.169601 19 1 0 -0.101619 -2.159312 -0.301783 20 1 0 -1.434873 2.352562 -0.056340 21 1 0 -0.660522 1.838863 1.281714 22 1 0 -2.685042 -1.430038 0.982058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8510762 0.9552804 0.8015822 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3382224307 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.672848941 A.U. after 13 cycles Convg = 0.5888D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007918502 RMS 0.002158095 Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.54D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00230 0.00230 0.00424 0.00710 Eigenvalues --- 0.01150 0.02364 0.03298 0.03500 0.03933 Eigenvalues --- 0.04032 0.04579 0.04596 0.04689 0.04859 Eigenvalues --- 0.05225 0.05322 0.05426 0.05472 0.05561 Eigenvalues --- 0.07307 0.08461 0.12367 0.14044 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16010 0.16222 0.16595 0.17523 0.19130 Eigenvalues --- 0.21620 0.22497 0.24499 0.25938 0.26693 Eigenvalues --- 0.27211 0.27830 0.30389 0.33787 0.34301 Eigenvalues --- 0.34377 0.34427 0.34512 0.34569 0.34601 Eigenvalues --- 0.34672 0.34695 0.34750 0.35251 0.35993 Eigenvalues --- 0.43898 0.43937 0.56220 0.82780 1.00702 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: 0.53474 0.80116 -0.28420 -0.05170 Cosine: 0.879 > 0.710 Length: 0.874 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.11137627 RMS(Int)= 0.00253787 Iteration 2 RMS(Cart)= 0.00538658 RMS(Int)= 0.00007615 Iteration 3 RMS(Cart)= 0.00001230 RMS(Int)= 0.00007580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90988 0.00160 -0.00357 0.01055 0.00698 2.91687 R2 2.89808 -0.00023 0.00108 -0.00212 -0.00104 2.89705 R3 2.06591 0.00104 0.00106 -0.00052 0.00054 2.06645 R4 2.08077 -0.00037 -0.00012 -0.00053 -0.00066 2.08011 R5 2.91696 0.00092 -0.00029 0.00206 0.00178 2.91874 R6 2.90124 0.00394 0.00162 0.00411 0.00573 2.90697 R7 2.08289 -0.00080 0.00067 -0.00278 -0.00211 2.08078 R8 2.90886 0.00029 -0.00319 0.00402 0.00083 2.90969 R9 2.79494 -0.00230 0.00170 -0.00603 -0.00433 2.79061 R10 2.07352 0.00011 -0.00040 0.00091 0.00051 2.07403 R11 2.29996 -0.00461 0.00563 -0.01048 -0.00485 2.29511 R12 2.54634 0.00792 -0.00679 0.01672 0.00993 2.55627 R13 2.07180 -0.00022 -0.00023 -0.00002 -0.00025 2.07155 R14 2.07528 -0.00033 -0.00029 0.00000 -0.00029 2.07499 R15 2.07110 -0.00063 0.00019 -0.00131 -0.00113 2.06998 R16 2.07640 -0.00014 0.00002 -0.00047 -0.00045 2.07595 R17 2.06823 -0.00029 0.00016 -0.00078 -0.00062 2.06761 R18 2.06892 -0.00287 -0.00130 -0.00105 -0.00234 2.06658 R19 1.92620 0.00037 -0.00043 0.00117 0.00074 1.92694 R20 1.92915 0.00020 -0.00029 0.00089 0.00059 1.92974 R21 1.85933 -0.00483 -0.00209 0.00056 -0.00154 1.85779 A1 1.98642 0.00307 0.00082 0.00590 0.00672 1.99314 A2 1.90100 -0.00095 -0.00163 -0.00088 -0.00240 1.89861 A3 1.89861 -0.00105 0.00168 -0.00226 -0.00062 1.89799 A4 1.91915 -0.00156 -0.00206 -0.00565 -0.00772 1.91142 A5 1.90989 -0.00053 -0.00052 0.00329 0.00263 1.91251 A6 1.84320 0.00088 0.00201 -0.00088 0.00101 1.84421 A7 1.93846 -0.00458 -0.00803 0.00120 -0.00693 1.93153 A8 1.94390 -0.00111 -0.00369 0.00560 0.00171 1.94561 A9 1.89311 0.00094 -0.00389 -0.00123 -0.00513 1.88798 A10 1.91820 0.00559 0.01091 -0.00269 0.00817 1.92637 A11 1.88296 -0.00049 0.00075 -0.00370 -0.00281 1.88015 A12 1.88522 -0.00028 0.00428 0.00053 0.00488 1.89010 A13 2.01843 0.00655 0.01156 -0.00608 0.00544 2.02387 A14 1.96238 -0.00354 -0.01068 0.00792 -0.00271 1.95967 A15 1.89889 -0.00181 -0.00316 -0.00042 -0.00347 1.89542 A16 1.88882 -0.00266 0.00128 -0.00927 -0.00807 1.88075 A17 1.82468 -0.00001 0.00428 0.00502 0.00931 1.83399 A18 1.85936 0.00144 -0.00358 0.00349 0.00003 1.85939 A19 2.14824 -0.00139 -0.00963 0.01087 0.00108 2.14932 A20 1.99903 0.00577 0.00486 0.00055 0.00527 2.00430 A21 2.13275 -0.00451 0.00223 -0.00768 -0.00558 2.12716 A22 1.92675 0.00062 -0.00215 0.00534 0.00318 1.92993 A23 1.93986 0.00008 -0.00026 0.00124 0.00098 1.94084 A24 1.96805 -0.00084 -0.00021 -0.00291 -0.00312 1.96493 A25 1.87586 -0.00026 0.00115 -0.00207 -0.00092 1.87494 A26 1.87357 -0.00001 0.00041 -0.00137 -0.00097 1.87260 A27 1.87591 0.00042 0.00125 -0.00044 0.00081 1.87671 A28 1.93017 -0.00036 0.00082 -0.00236 -0.00154 1.92863 A29 1.93709 0.00019 -0.00224 0.00427 0.00201 1.93910 A30 1.95289 0.00158 0.00189 0.00151 0.00340 1.95629 A31 1.87735 -0.00028 0.00025 -0.00187 -0.00164 1.87571 A32 1.88774 -0.00028 0.00017 0.00028 0.00045 1.88820 A33 1.87579 -0.00094 -0.00090 -0.00203 -0.00293 1.87285 A34 1.88781 0.00122 -0.00142 0.00785 0.00643 1.89423 A35 1.90903 -0.00065 0.00002 0.00001 0.00002 1.90905 A36 1.84961 0.00038 0.00104 0.00349 0.00451 1.85412 A37 1.81163 0.00676 0.01373 0.00351 0.01724 1.82887 D1 3.04328 -0.00257 -0.01384 -0.03172 -0.04560 2.99769 D2 -1.09561 0.00056 -0.00847 -0.03035 -0.03883 -1.13444 D3 0.97683 0.00014 -0.00790 -0.02715 -0.03505 0.94178 D4 0.89527 -0.00197 -0.01058 -0.02785 -0.03845 0.85682 D5 3.03956 0.00116 -0.00520 -0.02648 -0.03169 3.00788 D6 -1.17118 0.00074 -0.00464 -0.02328 -0.02791 -1.19909 D7 -1.10563 -0.00195 -0.01292 -0.02514 -0.03805 -1.14369 D8 1.03865 0.00119 -0.00754 -0.02377 -0.03128 1.00737 D9 3.11110 0.00077 -0.00698 -0.02056 -0.02751 3.08359 D10 -3.06445 0.00013 0.00049 0.00893 0.00945 -3.05500 D11 -0.98457 0.00027 0.00036 0.01061 0.01101 -0.97356 D12 1.12323 0.00027 0.00164 0.00890 0.01056 1.13380 D13 -0.92638 -0.00010 -0.00241 0.00772 0.00525 -0.92113 D14 1.15350 0.00003 -0.00253 0.00940 0.00681 1.16031 D15 -3.02188 0.00004 -0.00125 0.00769 0.00637 -3.01552 D16 1.09069 -0.00023 -0.00178 0.00535 0.00361 1.09430 D17 -3.11261 -0.00009 -0.00190 0.00703 0.00516 -3.10745 D18 -1.00481 -0.00009 -0.00063 0.00532 0.00472 -1.00009 D19 3.11779 0.00313 0.13099 0.02186 0.15286 -3.01254 D20 -0.98380 0.00183 0.13295 0.01078 0.14382 -0.83997 D21 1.07153 0.00031 0.12038 0.01959 0.14001 1.21153 D22 0.95875 0.00378 0.13407 0.01578 0.14975 1.10850 D23 3.14035 0.00248 0.13603 0.00470 0.14071 -3.00212 D24 -1.08751 0.00097 0.12346 0.01351 0.13690 -0.95062 D25 -1.09283 0.00131 0.12223 0.01877 0.14098 -0.95185 D26 1.08877 0.00001 0.12420 0.00769 0.13194 1.22072 D27 -3.13909 -0.00151 0.11162 0.01650 0.12813 -3.01096 D28 -1.01598 0.00119 -0.00307 -0.01228 -0.01536 -1.03134 D29 1.06620 0.00072 -0.00373 -0.01340 -0.01712 1.04909 D30 -3.12170 0.00073 -0.00515 -0.01203 -0.01716 -3.13887 D31 1.13988 -0.00148 -0.00846 -0.00877 -0.01722 1.12266 D32 -3.06113 -0.00194 -0.00911 -0.00989 -0.01898 -3.08010 D33 -0.96585 -0.00194 -0.01053 -0.00852 -0.01902 -0.98487 D34 -3.09314 0.00087 0.00128 -0.01440 -0.01315 -3.10629 D35 -1.01095 0.00041 0.00062 -0.01551 -0.01491 -1.02587 D36 1.08432 0.00041 -0.00079 -0.01415 -0.01496 1.06936 D37 -2.86916 -0.00052 -0.02932 0.09237 0.06291 -2.80625 D38 0.35628 0.00133 0.00871 0.04345 0.05225 0.40853 D39 1.19500 0.00146 -0.02491 0.09426 0.06924 1.26424 D40 -1.86275 0.00330 0.01312 0.04534 0.05859 -1.80416 D41 -0.78181 0.00096 -0.02345 0.09187 0.06831 -0.71350 D42 2.44363 0.00280 0.01457 0.04296 0.05766 2.50129 D43 -3.13657 -0.00291 -0.01128 -0.00264 -0.01396 3.13265 D44 -1.12964 -0.00214 -0.01081 0.00575 -0.00510 -1.13474 D45 -0.88560 0.00094 -0.00317 -0.01206 -0.01523 -0.90082 D46 1.12134 0.00170 -0.00269 -0.00368 -0.00636 1.11498 D47 1.06804 0.00040 0.00061 -0.00885 -0.00821 1.05982 D48 3.07497 0.00117 0.00108 -0.00047 0.00066 3.07562 D49 3.07312 -0.00129 -0.01472 0.01095 -0.00342 3.06971 D50 0.01455 0.00038 0.02456 -0.03847 -0.01427 0.00028 Item Value Threshold Converged? Maximum Force 0.007919 0.002500 NO RMS Force 0.002158 0.001667 NO Maximum Displacement 0.526612 0.010000 NO RMS Displacement 0.111536 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543539 0.000000 3 C 2.539890 1.544531 0.000000 4 C 3.950144 2.615028 1.539741 0.000000 5 O 4.957506 3.731410 2.427122 1.214522 0.000000 6 C 1.533050 2.583153 3.927612 5.179269 6.282197 7 C 2.547047 1.538302 2.531049 3.130507 4.126731 8 N 2.887367 2.509151 1.476727 2.436927 3.032135 9 O 4.322569 2.838560 2.439354 1.352718 2.245030 10 H 1.093518 2.159906 2.675473 4.111684 5.043217 11 H 1.100747 2.164773 2.809362 4.281845 5.127159 12 H 2.157572 1.101102 2.152565 2.802386 4.008588 13 H 2.839379 2.161369 1.097529 2.110610 2.593164 14 H 2.175598 3.524511 4.704708 6.066488 7.118000 15 H 2.184836 2.824430 4.206659 5.272553 6.443017 16 H 2.199957 2.913626 4.357075 5.496687 6.591674 17 H 2.791856 2.181039 2.814154 3.548459 4.334986 18 H 2.807194 2.185280 3.491312 4.108765 5.159515 19 H 3.510597 2.197140 2.772507 2.785013 3.694546 20 H 3.833466 3.381690 2.043934 2.545441 2.708355 21 H 3.212498 2.751965 2.055320 2.656484 3.363435 22 H 5.293334 3.806936 3.251131 1.864173 2.246473 6 7 8 9 10 6 C 0.000000 7 C 3.129441 0.000000 8 N 4.291930 3.849544 0.000000 9 O 5.246686 3.188738 3.290689 0.000000 10 H 2.160124 3.479120 2.417262 4.568210 0.000000 11 H 2.166304 2.756045 3.242628 4.889428 1.748562 12 H 2.766855 2.154577 2.817105 2.550481 2.528409 13 H 4.291478 2.706191 2.075534 3.231913 3.085444 14 H 1.096216 4.133207 4.837840 6.236290 2.459851 15 H 1.098037 3.487499 4.481337 5.094190 2.556839 16 H 1.095384 2.882725 5.010514 5.498778 3.087292 17 H 3.499288 1.098546 4.130148 3.930907 3.748635 18 H 2.806440 1.094131 4.678511 3.929407 3.826760 19 H 4.122836 1.093589 4.190901 2.609687 4.328317 20 H 5.281597 4.566713 1.019693 3.594615 3.360625 21 H 4.398339 4.185344 1.021176 3.129864 2.646997 22 H 6.225961 4.025700 4.002539 0.983100 5.508394 11 12 13 14 15 11 H 0.000000 12 H 3.062536 0.000000 13 H 2.665866 3.052472 0.000000 14 H 2.526602 3.753285 4.972674 0.000000 15 H 3.087272 2.557882 4.803490 1.768707 0.000000 16 H 2.521792 3.191291 4.591880 1.765053 1.769188 17 H 2.546445 3.073898 2.538526 4.341396 4.126131 18 H 3.114481 2.493444 3.736277 3.822420 3.075683 19 H 3.766756 2.523697 3.010642 5.164805 4.311795 20 H 4.029497 3.717961 2.347837 5.796489 5.500607 21 H 3.837955 2.643893 2.930159 4.973786 4.334833 22 H 5.818250 3.519116 3.925911 7.219137 6.048550 16 17 18 19 20 16 H 0.000000 17 H 3.154186 0.000000 18 H 2.268355 1.767936 0.000000 19 H 3.874716 1.775565 1.762089 0.000000 20 H 5.966700 4.737934 5.490440 4.768925 0.000000 21 H 5.195069 4.688657 4.895053 4.447457 1.632408 22 H 6.449531 4.700302 4.760675 3.286180 4.107046 21 22 21 H 0.000000 22 H 3.817243 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033430 0.603574 -0.193130 2 6 0 0.772965 -0.249935 0.062339 3 6 0 -0.498464 0.511709 -0.372337 4 6 0 -1.839262 -0.152977 -0.010049 5 8 0 -2.887577 0.125498 -0.556446 6 6 0 3.321962 0.011465 0.389396 7 6 0 0.856479 -1.607080 -0.657076 8 7 0 -0.527014 1.894613 0.144851 9 8 0 -1.783192 -1.014927 1.030981 10 1 0 1.871438 1.603110 0.219747 11 1 0 2.150476 0.745651 -1.278376 12 1 0 0.698247 -0.436626 1.144923 13 1 0 -0.503986 0.587517 -1.467232 14 1 0 4.160734 0.703680 0.251598 15 1 0 3.222108 -0.173761 1.467082 16 1 0 3.600828 -0.936270 -0.083782 17 1 0 0.968614 -1.462125 -1.740228 18 1 0 1.719921 -2.183538 -0.311698 19 1 0 -0.033268 -2.219172 -0.484942 20 1 0 -1.381596 2.345103 -0.181528 21 1 0 -0.586489 1.874058 1.164086 22 1 0 -2.714437 -1.295021 1.175255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8184955 0.9412680 0.8068637 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0832979308 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.674014360 A.U. after 13 cycles Convg = 0.5645D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005132625 RMS 0.000900557 Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.53D-01 RLast= 4.66D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00226 0.00230 0.00231 0.00613 0.00711 Eigenvalues --- 0.01006 0.02387 0.03269 0.03521 0.03952 Eigenvalues --- 0.04052 0.04511 0.04631 0.04690 0.04855 Eigenvalues --- 0.05243 0.05307 0.05420 0.05453 0.05780 Eigenvalues --- 0.07318 0.08578 0.12415 0.15792 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16009 Eigenvalues --- 0.16054 0.16546 0.17290 0.17463 0.19413 Eigenvalues --- 0.22066 0.22856 0.24630 0.25938 0.26789 Eigenvalues --- 0.27266 0.27888 0.31170 0.34277 0.34371 Eigenvalues --- 0.34406 0.34506 0.34537 0.34601 0.34622 Eigenvalues --- 0.34694 0.34749 0.34980 0.35856 0.39425 Eigenvalues --- 0.43900 0.43940 0.59209 0.80960 1.00529 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: 0.71161 0.18219 0.23087 -0.10502 -0.01966 Cosine: 0.956 > 0.670 Length: 0.803 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02541403 RMS(Int)= 0.00040481 Iteration 2 RMS(Cart)= 0.00080316 RMS(Int)= 0.00008180 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00008180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91687 0.00022 -0.00355 0.00442 0.00087 2.91773 R2 2.89705 0.00008 0.00015 -0.00107 -0.00092 2.89613 R3 2.06645 0.00012 0.00010 0.00048 0.00058 2.06703 R4 2.08011 -0.00025 0.00037 -0.00063 -0.00026 2.07985 R5 2.91874 -0.00059 -0.00121 -0.00093 -0.00214 2.91660 R6 2.90697 -0.00041 -0.00181 0.00194 0.00013 2.90710 R7 2.08078 -0.00054 0.00097 -0.00216 -0.00119 2.07959 R8 2.90969 -0.00338 0.00128 -0.00252 -0.00124 2.90845 R9 2.79061 -0.00015 0.00167 -0.00333 -0.00167 2.78894 R10 2.07403 -0.00043 -0.00016 -0.00042 -0.00058 2.07345 R11 2.29511 -0.00084 0.00212 -0.00582 -0.00370 2.29141 R12 2.55627 0.00347 -0.00157 0.01176 0.01019 2.56645 R13 2.07155 -0.00016 0.00013 -0.00030 -0.00018 2.07137 R14 2.07499 -0.00024 0.00018 -0.00046 -0.00028 2.07471 R15 2.06998 0.00007 0.00048 -0.00048 0.00001 2.06998 R16 2.07595 -0.00034 0.00033 -0.00071 -0.00038 2.07557 R17 2.06761 0.00001 0.00031 -0.00028 0.00003 2.06764 R18 2.06658 0.00059 0.00041 -0.00036 0.00005 2.06663 R19 1.92694 -0.00007 -0.00038 0.00037 -0.00002 1.92692 R20 1.92974 -0.00005 -0.00029 0.00025 -0.00004 1.92971 R21 1.85779 -0.00513 0.00229 -0.00358 -0.00128 1.85651 A1 1.99314 -0.00004 -0.00260 0.00251 -0.00008 1.99306 A2 1.89861 0.00003 0.00009 -0.00179 -0.00166 1.89694 A3 1.89799 0.00003 0.00024 -0.00131 -0.00107 1.89692 A4 1.91142 -0.00005 0.00316 -0.00266 0.00048 1.91190 A5 1.91251 -0.00006 -0.00061 0.00130 0.00063 1.91315 A6 1.84421 0.00011 -0.00002 0.00191 0.00183 1.84605 A7 1.93153 0.00087 -0.00083 -0.00030 -0.00115 1.93038 A8 1.94561 0.00064 -0.00145 0.00431 0.00277 1.94839 A9 1.88798 -0.00033 0.00109 -0.00107 0.00002 1.88800 A10 1.92637 -0.00130 -0.00013 -0.00117 -0.00133 1.92504 A11 1.88015 0.00019 0.00132 -0.00163 -0.00026 1.87989 A12 1.89010 -0.00007 0.00023 -0.00034 -0.00010 1.89000 A13 2.02387 -0.00234 0.00104 -0.00734 -0.00630 2.01757 A14 1.95967 0.00022 -0.00159 -0.00003 -0.00161 1.95806 A15 1.89542 0.00073 0.00070 0.00166 0.00237 1.89780 A16 1.88075 0.00158 0.00301 -0.00024 0.00275 1.88350 A17 1.83399 0.00017 -0.00261 0.00294 0.00033 1.83432 A18 1.85939 -0.00024 -0.00082 0.00415 0.00333 1.86273 A19 2.14932 0.00106 -0.00137 0.00637 0.00456 2.15389 A20 2.00430 -0.00142 -0.00224 -0.00328 -0.00594 1.99836 A21 2.12716 0.00029 0.00258 -0.00548 -0.00330 2.12386 A22 1.92993 0.00002 -0.00126 0.00263 0.00137 1.93130 A23 1.94084 -0.00012 -0.00028 0.00019 -0.00009 1.94074 A24 1.96493 -0.00014 0.00116 -0.00212 -0.00096 1.96396 A25 1.87494 0.00008 0.00032 -0.00054 -0.00022 1.87471 A26 1.87260 0.00004 0.00042 -0.00057 -0.00017 1.87244 A27 1.87671 0.00015 -0.00033 0.00039 0.00007 1.87678 A28 1.92863 0.00028 0.00048 0.00039 0.00086 1.92949 A29 1.93910 0.00015 -0.00122 0.00224 0.00101 1.94011 A30 1.95629 -0.00067 -0.00057 -0.00160 -0.00217 1.95412 A31 1.87571 0.00005 0.00015 0.00011 0.00025 1.87595 A32 1.88820 0.00009 0.00008 0.00022 0.00031 1.88851 A33 1.87285 0.00011 0.00117 -0.00138 -0.00021 1.87264 A34 1.89423 0.00048 -0.00212 0.00757 0.00544 1.89967 A35 1.90905 0.00012 0.00023 0.00185 0.00207 1.91112 A36 1.85412 0.00008 -0.00143 0.00511 0.00367 1.85779 A37 1.82887 0.00283 -0.00688 0.01326 0.00638 1.83525 D1 2.99769 0.00041 0.01002 -0.01814 -0.00813 2.98956 D2 -1.13444 -0.00019 0.00812 -0.01681 -0.00870 -1.14315 D3 0.94178 -0.00012 0.00819 -0.01536 -0.00717 0.93461 D4 0.85682 0.00048 0.00764 -0.01508 -0.00745 0.84937 D5 3.00788 -0.00012 0.00574 -0.01376 -0.00802 2.99985 D6 -1.19909 -0.00004 0.00581 -0.01230 -0.00649 -1.20558 D7 -1.14369 0.00032 0.00753 -0.01570 -0.00817 -1.15186 D8 1.00737 -0.00028 0.00562 -0.01437 -0.00874 0.99863 D9 3.08359 -0.00020 0.00569 -0.01292 -0.00721 3.07638 D10 -3.05500 -0.00006 -0.00299 -0.00455 -0.00754 -3.06254 D11 -0.97356 -0.00002 -0.00360 -0.00339 -0.00698 -0.98055 D12 1.13380 -0.00002 -0.00341 -0.00423 -0.00764 1.12616 D13 -0.92113 -0.00009 -0.00225 -0.00713 -0.00940 -0.93053 D14 1.16031 -0.00005 -0.00285 -0.00596 -0.00884 1.15146 D15 -3.01552 -0.00005 -0.00266 -0.00681 -0.00950 -3.02502 D16 1.09430 -0.00002 -0.00099 -0.00560 -0.00657 1.08773 D17 -3.10745 0.00002 -0.00159 -0.00444 -0.00601 -3.11346 D18 -1.00009 0.00002 -0.00140 -0.00528 -0.00667 -1.00675 D19 -3.01254 -0.00073 -0.00942 -0.03062 -0.04004 -3.05258 D20 -0.83997 -0.00029 -0.00579 -0.03708 -0.04283 -0.88281 D21 1.21153 0.00001 -0.00727 -0.03092 -0.03816 1.17337 D22 1.10850 -0.00124 -0.00671 -0.03509 -0.04184 1.06666 D23 -3.00212 -0.00079 -0.00308 -0.04155 -0.04464 -3.04676 D24 -0.95062 -0.00050 -0.00456 -0.03539 -0.03996 -0.99058 D25 -0.95185 -0.00053 -0.00775 -0.03306 -0.04082 -0.99266 D26 1.22072 -0.00009 -0.00411 -0.03951 -0.04361 1.17710 D27 -3.01096 0.00021 -0.00559 -0.03335 -0.03894 -3.04990 D28 -1.03134 -0.00040 0.00349 -0.01385 -0.01036 -1.04170 D29 1.04909 -0.00005 0.00318 -0.01202 -0.00884 1.04025 D30 -3.13887 -0.00025 0.00343 -0.01333 -0.00989 3.13443 D31 1.12266 0.00023 0.00120 -0.01205 -0.01085 1.11181 D32 -3.08010 0.00058 0.00089 -0.01022 -0.00932 -3.08942 D33 -0.98487 0.00038 0.00115 -0.01152 -0.01037 -0.99524 D34 -3.10629 -0.00032 0.00292 -0.01489 -0.01197 -3.11827 D35 -1.02587 0.00003 0.00261 -0.01306 -0.01045 -1.03632 D36 1.06936 -0.00018 0.00287 -0.01436 -0.01150 1.05786 D37 -2.80625 0.00000 -0.02491 0.04549 0.02050 -2.78575 D38 0.40853 0.00104 -0.00922 0.08233 0.07317 0.48170 D39 1.26424 0.00015 -0.02614 0.05134 0.02514 1.28938 D40 -1.80416 0.00119 -0.01045 0.08818 0.07781 -1.72635 D41 -0.71350 -0.00034 -0.02529 0.04536 0.02000 -0.69349 D42 2.50129 0.00070 -0.00960 0.08220 0.07268 2.57396 D43 3.13265 0.00055 0.00262 -0.01115 -0.00854 3.12411 D44 -1.13474 0.00097 -0.00011 0.00010 -0.00002 -1.13475 D45 -0.90082 -0.00111 0.00515 -0.02097 -0.01583 -0.91666 D46 1.11498 -0.00069 0.00242 -0.00973 -0.00731 1.10766 D47 1.05982 -0.00031 0.00313 -0.01577 -0.01263 1.04719 D48 3.07562 0.00011 0.00040 -0.00453 -0.00411 3.07151 D49 3.06971 -0.00056 -0.00522 -0.02667 -0.03162 3.03808 D50 0.00028 0.00042 0.01085 0.00910 0.01968 0.01995 Item Value Threshold Converged? Maximum Force 0.005133 0.002500 NO RMS Force 0.000901 0.001667 YES Maximum Displacement 0.120307 0.010000 NO RMS Displacement 0.025555 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543999 0.000000 3 C 2.538323 1.543400 0.000000 4 C 3.947562 2.608350 1.539085 0.000000 5 O 4.952526 3.722986 2.427802 1.212564 0.000000 6 C 1.532565 2.583067 3.925076 5.175851 6.275825 7 C 2.549888 1.538371 2.529007 3.097120 4.087968 8 N 2.905013 2.506127 1.475846 2.438126 3.047399 9 O 4.328031 2.843161 2.438587 1.358109 2.246083 10 H 1.093827 2.159305 2.669286 4.118036 5.048987 11 H 1.100608 2.164278 2.810836 4.270632 5.112250 12 H 2.157527 1.100472 2.150922 2.811190 4.015586 13 H 2.820523 2.161915 1.097224 2.110082 2.590429 14 H 2.176093 3.525366 4.703447 6.066450 7.115070 15 H 2.184228 2.827007 4.203221 5.277747 6.445919 16 H 2.198850 2.909234 4.353811 5.481017 6.572081 17 H 2.800625 2.181575 2.807541 3.497472 4.273009 18 H 2.807468 2.186078 3.490164 4.083953 5.126892 19 H 3.511879 2.195679 2.773079 2.747177 3.653457 20 H 3.843193 3.381465 2.046944 2.558971 2.740920 21 H 3.246744 2.750426 2.055959 2.656412 3.377935 22 H 5.298220 3.810160 3.252543 1.872723 2.253485 6 7 8 9 10 6 C 0.000000 7 C 3.137601 0.000000 8 N 4.297318 3.849034 0.000000 9 O 5.252926 3.186985 3.251382 0.000000 10 H 2.160278 3.480208 2.431990 4.572489 0.000000 11 H 2.166237 2.754548 3.282034 4.892200 1.749912 12 H 2.763615 2.154096 2.792693 2.560287 2.529883 13 H 4.279006 2.723971 2.077043 3.249621 3.050580 14 H 1.096123 4.138561 4.854073 6.244457 2.464378 15 H 1.097888 3.502295 4.468009 5.105060 2.553468 16 H 1.095388 2.887554 5.016662 5.498276 3.087380 17 H 3.518479 1.098343 4.141203 3.918758 3.752717 18 H 2.814069 1.094148 4.677442 3.936573 3.828686 19 H 4.126000 1.093614 4.180325 2.602014 4.327207 20 H 5.282977 4.569417 1.019685 3.566426 3.362874 21 H 4.416704 4.173849 1.021157 3.068020 2.697215 22 H 6.230920 4.018347 3.967304 0.982420 5.514199 11 12 13 14 15 11 H 0.000000 12 H 3.061492 0.000000 13 H 2.647665 3.053465 0.000000 14 H 2.525290 3.753502 4.953380 0.000000 15 H 3.087006 2.557703 4.792513 1.768366 0.000000 16 H 2.523349 3.180212 4.589016 1.764874 1.769114 17 H 2.551843 3.073716 2.550477 4.357040 4.148745 18 H 3.105668 2.497812 3.748167 3.825252 3.097074 19 H 3.767724 2.517320 3.045121 5.166730 4.319519 20 H 4.057464 3.703336 2.349446 5.804991 5.487035 21 H 3.887868 2.617387 2.931935 5.010872 4.332799 22 H 5.819604 3.528431 3.946417 7.226609 6.059091 16 17 18 19 20 16 H 0.000000 17 H 3.176545 0.000000 18 H 2.268180 1.767946 0.000000 19 H 3.874267 1.775619 1.761985 0.000000 20 H 5.971101 4.746858 5.492401 4.766921 0.000000 21 H 5.204068 4.689569 4.886100 4.415546 1.634629 22 H 6.445946 4.680634 4.761865 3.272332 4.082907 21 22 21 H 0.000000 22 H 3.758273 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039156 0.593488 -0.216549 2 6 0 0.773952 -0.245001 0.066518 3 6 0 -0.493183 0.518325 -0.373696 4 6 0 -1.831187 -0.161285 -0.032141 5 8 0 -2.873857 0.096743 -0.594789 6 6 0 3.325639 0.009286 0.377106 7 6 0 0.837020 -1.617896 -0.624688 8 7 0 -0.531386 1.892103 0.164259 9 8 0 -1.790139 -0.969166 1.058778 10 1 0 1.883525 1.604470 0.170948 11 1 0 2.152089 0.704682 -1.305686 12 1 0 0.706131 -0.408030 1.152731 13 1 0 -0.488850 0.607439 -1.467286 14 1 0 4.170628 0.687595 0.211647 15 1 0 3.230966 -0.139377 1.460755 16 1 0 3.591758 -0.956295 -0.066412 17 1 0 0.929567 -1.498001 -1.712538 18 1 0 1.702687 -2.192963 -0.282522 19 1 0 -0.053588 -2.219267 -0.421800 20 1 0 -1.377132 2.353302 -0.170054 21 1 0 -0.604077 1.857626 1.182242 22 1 0 -2.720426 -1.248025 1.206948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8208980 0.9408246 0.8099207 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.2331754576 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.674404339 A.U. after 11 cycles Convg = 0.8506D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004951751 RMS 0.000715893 Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.95D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00186 0.00230 0.00231 0.00331 0.00701 Eigenvalues --- 0.00787 0.03272 0.03501 0.03941 0.03998 Eigenvalues --- 0.04383 0.04619 0.04687 0.04728 0.05200 Eigenvalues --- 0.05262 0.05329 0.05421 0.05446 0.05878 Eigenvalues --- 0.07266 0.08601 0.12413 0.15863 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16046 0.16566 0.16867 0.17462 0.19350 Eigenvalues --- 0.22027 0.22859 0.24917 0.26013 0.26753 Eigenvalues --- 0.27502 0.27879 0.31192 0.34310 0.34365 Eigenvalues --- 0.34410 0.34503 0.34528 0.34604 0.34618 Eigenvalues --- 0.34701 0.34753 0.35007 0.35811 0.38530 Eigenvalues --- 0.43903 0.43969 0.67857 0.75916 1.02376 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 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.73620 -0.73620 Cosine: 0.926 > 0.500 Length: 1.080 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.07643312 RMS(Int)= 0.00429794 Iteration 2 RMS(Cart)= 0.00748258 RMS(Int)= 0.00008936 Iteration 3 RMS(Cart)= 0.00005966 RMS(Int)= 0.00008083 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91773 -0.00009 0.00059 -0.00040 0.00019 2.91792 R2 2.89613 0.00024 -0.00062 -0.00161 -0.00223 2.89390 R3 2.06703 0.00007 0.00040 0.00157 0.00196 2.06900 R4 2.07985 -0.00012 -0.00018 -0.00020 -0.00038 2.07947 R5 2.91660 -0.00016 -0.00145 -0.00447 -0.00592 2.91069 R6 2.90710 -0.00039 0.00009 -0.00049 -0.00040 2.90670 R7 2.07959 -0.00015 -0.00081 -0.00167 -0.00247 2.07712 R8 2.90845 -0.00302 -0.00084 -0.00366 -0.00449 2.90396 R9 2.78894 -0.00074 -0.00113 -0.00722 -0.00834 2.78060 R10 2.07345 -0.00035 -0.00039 -0.00161 -0.00201 2.07145 R11 2.29141 0.00163 -0.00250 -0.00604 -0.00855 2.28287 R12 2.56645 0.00043 0.00690 0.02459 0.03148 2.59794 R13 2.07137 -0.00009 -0.00012 -0.00026 -0.00038 2.07099 R14 2.07471 -0.00017 -0.00019 -0.00057 -0.00076 2.07395 R15 2.06998 0.00010 0.00001 0.00037 0.00038 2.07036 R16 2.07557 -0.00021 -0.00026 -0.00061 -0.00087 2.07470 R17 2.06764 0.00001 0.00002 0.00019 0.00021 2.06786 R18 2.06663 0.00053 0.00003 0.00039 0.00042 2.06705 R19 1.92692 -0.00026 -0.00001 -0.00092 -0.00093 1.92599 R20 1.92971 -0.00026 -0.00002 -0.00103 -0.00105 1.92865 R21 1.85651 -0.00495 -0.00087 -0.00432 -0.00519 1.85131 A1 1.99306 0.00010 -0.00005 -0.00019 -0.00024 1.99282 A2 1.89694 -0.00007 -0.00113 -0.00603 -0.00715 1.88979 A3 1.89692 0.00006 -0.00072 -0.00217 -0.00289 1.89402 A4 1.91190 -0.00007 0.00033 0.00215 0.00246 1.91437 A5 1.91315 -0.00017 0.00043 0.00060 0.00102 1.91417 A6 1.84605 0.00014 0.00124 0.00608 0.00731 1.85335 A7 1.93038 0.00055 -0.00078 -0.00638 -0.00717 1.92321 A8 1.94839 0.00027 0.00188 0.00472 0.00659 1.95497 A9 1.88800 -0.00013 0.00001 0.00079 0.00078 1.88878 A10 1.92504 -0.00066 -0.00090 0.00069 -0.00019 1.92485 A11 1.87989 0.00004 -0.00018 -0.00123 -0.00141 1.87849 A12 1.89000 -0.00008 -0.00007 0.00137 0.00129 1.89129 A13 2.01757 -0.00108 -0.00427 -0.00961 -0.01392 2.00364 A14 1.95806 0.00008 -0.00109 -0.00823 -0.00939 1.94867 A15 1.89780 0.00028 0.00161 0.00502 0.00668 1.90448 A16 1.88350 0.00056 0.00186 0.00088 0.00255 1.88605 A17 1.83432 0.00024 0.00022 0.00585 0.00607 1.84039 A18 1.86273 -0.00001 0.00226 0.00848 0.01074 1.87346 A19 2.15389 0.00100 0.00309 0.01770 0.02039 2.17427 A20 1.99836 -0.00180 -0.00402 -0.01748 -0.02188 1.97648 A21 2.12386 0.00092 -0.00224 0.00092 -0.00168 2.12219 A22 1.93130 -0.00010 0.00093 0.00230 0.00323 1.93453 A23 1.94074 -0.00013 -0.00006 -0.00060 -0.00066 1.94008 A24 1.96396 -0.00004 -0.00065 -0.00144 -0.00209 1.96187 A25 1.87471 0.00013 -0.00015 -0.00027 -0.00042 1.87430 A26 1.87244 0.00005 -0.00011 -0.00017 -0.00028 1.87216 A27 1.87678 0.00011 0.00004 0.00018 0.00022 1.87700 A28 1.92949 0.00024 0.00059 0.00262 0.00320 1.93269 A29 1.94011 -0.00002 0.00068 0.00068 0.00136 1.94147 A30 1.95412 -0.00036 -0.00147 -0.00398 -0.00544 1.94867 A31 1.87595 0.00007 0.00017 0.00027 0.00043 1.87638 A32 1.88851 0.00000 0.00021 0.00082 0.00103 1.88954 A33 1.87264 0.00007 -0.00014 -0.00033 -0.00047 1.87217 A34 1.89967 0.00029 0.00368 0.01287 0.01645 1.91612 A35 1.91112 -0.00012 0.00140 0.00282 0.00413 1.91524 A36 1.85779 0.00010 0.00248 0.00816 0.01044 1.86823 A37 1.83525 0.00129 0.00432 0.00410 0.00842 1.84366 D1 2.98956 0.00020 -0.00550 -0.03481 -0.04031 2.94925 D2 -1.14315 -0.00006 -0.00589 -0.03517 -0.04107 -1.18422 D3 0.93461 -0.00008 -0.00485 -0.03017 -0.03502 0.89959 D4 0.84937 0.00027 -0.00504 -0.03295 -0.03798 0.81139 D5 2.99985 0.00000 -0.00543 -0.03331 -0.03875 2.96110 D6 -1.20558 -0.00002 -0.00439 -0.02831 -0.03270 -1.23828 D7 -1.15186 0.00010 -0.00553 -0.03580 -0.04132 -1.19318 D8 0.99863 -0.00016 -0.00592 -0.03616 -0.04209 0.95654 D9 3.07638 -0.00018 -0.00488 -0.03116 -0.03604 3.04034 D10 -3.06254 -0.00001 -0.00510 -0.01954 -0.02464 -3.08718 D11 -0.98055 0.00000 -0.00473 -0.01875 -0.02348 -1.00403 D12 1.12616 0.00002 -0.00517 -0.01996 -0.02512 1.10104 D13 -0.93053 -0.00007 -0.00636 -0.02590 -0.03227 -0.96279 D14 1.15146 -0.00006 -0.00598 -0.02511 -0.03110 1.12036 D15 -3.02502 -0.00004 -0.00643 -0.02631 -0.03274 -3.05776 D16 1.08773 -0.00003 -0.00445 -0.01703 -0.02147 1.06626 D17 -3.11346 -0.00002 -0.00407 -0.01624 -0.02031 -3.13377 D18 -1.00675 0.00000 -0.00451 -0.01744 -0.02195 -1.02871 D19 -3.05258 -0.00031 -0.02710 -0.05895 -0.08611 -3.13868 D20 -0.88281 -0.00035 -0.02899 -0.07269 -0.10163 -0.98443 D21 1.17337 -0.00014 -0.02583 -0.06393 -0.08975 1.08362 D22 1.06666 -0.00058 -0.02832 -0.06099 -0.08937 0.97729 D23 -3.04676 -0.00062 -0.03021 -0.07473 -0.10489 3.13154 D24 -0.99058 -0.00041 -0.02705 -0.06597 -0.09302 -1.08359 D25 -0.99266 -0.00014 -0.02763 -0.06231 -0.08999 -1.08266 D26 1.17710 -0.00018 -0.02952 -0.07605 -0.10551 1.07159 D27 -3.04990 0.00003 -0.02636 -0.06729 -0.09364 3.13965 D28 -1.04170 -0.00027 -0.00701 -0.03468 -0.04170 -1.08339 D29 1.04025 -0.00003 -0.00598 -0.03219 -0.03817 1.00208 D30 3.13443 -0.00020 -0.00669 -0.03485 -0.04153 3.09290 D31 1.11181 0.00015 -0.00734 -0.03907 -0.04641 1.06540 D32 -3.08942 0.00039 -0.00631 -0.03659 -0.04289 -3.13231 D33 -0.99524 0.00022 -0.00702 -0.03924 -0.04625 -1.04150 D34 -3.11827 -0.00022 -0.00810 -0.03935 -0.04746 3.11746 D35 -1.03632 0.00002 -0.00707 -0.03686 -0.04394 -1.08025 D36 1.05786 -0.00014 -0.00778 -0.03951 -0.04730 1.01056 D37 -2.78575 0.00114 0.01387 0.15970 0.17351 -2.61224 D38 0.48170 -0.00002 0.04952 0.14986 0.19944 0.68114 D39 1.28938 0.00138 0.01701 0.17729 0.19425 1.48363 D40 -1.72635 0.00022 0.05266 0.16744 0.22018 -1.50617 D41 -0.69349 0.00104 0.01354 0.16449 0.17796 -0.51553 D42 2.57396 -0.00013 0.04919 0.15465 0.20388 2.77785 D43 3.12411 0.00024 -0.00578 -0.02804 -0.03387 3.09024 D44 -1.13475 0.00045 -0.00001 -0.00952 -0.00947 -1.14422 D45 -0.91666 -0.00068 -0.01072 -0.04599 -0.05680 -0.97345 D46 1.10766 -0.00046 -0.00495 -0.02746 -0.03239 1.07527 D47 1.04719 -0.00015 -0.00855 -0.03485 -0.04343 1.00377 D48 3.07151 0.00007 -0.00278 -0.01632 -0.01902 3.05249 D49 3.03808 0.00054 -0.02140 -0.01049 -0.03166 3.00642 D50 0.01995 -0.00062 0.01332 -0.02153 -0.00844 0.01151 Item Value Threshold Converged? Maximum Force 0.004952 0.002500 NO RMS Force 0.000716 0.001667 YES Maximum Displacement 0.445740 0.010000 NO RMS Displacement 0.078100 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544098 0.000000 3 C 2.529524 1.540268 0.000000 4 C 3.933944 2.592210 1.536707 0.000000 5 O 4.922456 3.684108 2.434726 1.208041 0.000000 6 C 1.531387 2.581958 3.913099 5.162153 6.240146 7 C 2.555484 1.538157 2.526091 3.027299 3.940927 8 N 2.936200 2.491966 1.471430 2.434908 3.143008 9 O 4.347082 2.869479 2.432888 1.374770 2.255975 10 H 1.094865 2.154841 2.636896 4.110918 5.052745 11 H 1.100409 2.162065 2.819242 4.243720 5.051828 12 H 2.157239 1.099163 2.146175 2.830492 4.030740 13 H 2.771906 2.163326 1.096162 2.111950 2.568733 14 H 2.177233 3.526487 4.693994 6.057900 7.088423 15 H 2.182408 2.834996 4.184454 5.282051 6.440826 16 H 2.196482 2.895248 4.344967 5.444604 6.494732 17 H 2.829269 2.183359 2.785859 3.370026 4.036986 18 H 2.798830 2.186950 3.488306 4.038789 4.999345 19 H 3.513253 2.191781 2.786904 2.685495 3.512003 20 H 3.850695 3.376139 2.054057 2.595282 2.910587 21 H 3.321895 2.742145 2.054491 2.641652 3.474571 22 H 5.310943 3.823945 3.250345 1.890945 2.273283 6 7 8 9 10 6 C 0.000000 7 C 3.167616 0.000000 8 N 4.287710 3.839753 0.000000 9 O 5.277935 3.227238 3.122993 0.000000 10 H 2.161816 3.478855 2.448626 4.569267 0.000000 11 H 2.165801 2.740182 3.379671 4.912075 1.755408 12 H 2.748236 2.153910 2.726406 2.593127 2.537745 13 H 4.248977 2.769931 2.080432 3.290780 2.944308 14 H 1.095923 4.156726 4.873803 6.270894 2.479914 15 H 1.097487 3.558633 4.402592 5.137284 2.542580 16 H 1.095588 2.909868 5.010798 5.515753 3.088986 17 H 3.593017 1.097884 4.154147 3.918987 3.760022 18 H 2.838353 1.094262 4.665649 4.011744 3.827698 19 H 4.134704 1.093837 4.154095 2.643938 4.320944 20 H 5.260646 4.574319 1.019192 3.469543 3.336545 21 H 4.439810 4.137240 1.020600 2.870576 2.810081 22 H 6.248189 4.020295 3.865950 0.979672 5.517157 11 12 13 14 15 11 H 0.000000 12 H 3.058076 0.000000 13 H 2.615006 3.053281 0.000000 14 H 2.519670 3.750260 4.904695 0.000000 15 H 3.085927 2.552830 4.758818 1.767609 0.000000 16 H 2.529143 3.136393 4.593204 1.764692 1.769093 17 H 2.564316 3.074292 2.578609 4.417223 4.236182 18 H 3.055385 2.515583 3.774245 3.829313 3.178249 19 H 3.765239 2.495925 3.143170 5.170207 4.346429 20 H 4.124644 3.663670 2.351533 5.799054 5.417051 21 H 4.009852 2.550375 2.934550 5.083813 4.297962 22 H 5.826155 3.559277 3.985410 7.248106 6.091124 16 17 18 19 20 16 H 0.000000 17 H 3.270084 0.000000 18 H 2.267762 1.767944 0.000000 19 H 3.870938 1.776090 1.761948 0.000000 20 H 5.963041 4.758085 5.493188 4.774222 0.000000 21 H 5.200669 4.675727 4.859137 4.331500 1.640141 22 H 6.445586 4.634460 4.801177 3.269469 4.014710 21 22 21 H 0.000000 22 H 3.594100 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050578 0.542308 -0.294434 2 6 0 0.772816 -0.239647 0.079878 3 6 0 -0.477208 0.529511 -0.387304 4 6 0 -1.814068 -0.155558 -0.063335 5 8 0 -2.816343 -0.052731 -0.729845 6 6 0 3.328809 0.002372 0.353440 7 6 0 0.774366 -1.661467 -0.506939 8 7 0 -0.515932 1.891352 0.168573 9 8 0 -1.829455 -0.758275 1.172176 10 1 0 1.907464 1.590029 -0.010660 11 1 0 2.157862 0.532962 -1.389560 12 1 0 0.725882 -0.317198 1.175297 13 1 0 -0.454060 0.622854 -1.479239 14 1 0 4.190796 0.628262 0.095981 15 1 0 3.245046 -0.006466 1.447691 16 1 0 3.560811 -1.018895 0.031721 17 1 0 0.795843 -1.629116 -1.604136 18 1 0 1.652079 -2.225516 -0.176975 19 1 0 -0.109744 -2.226561 -0.197912 20 1 0 -1.326427 2.390026 -0.196358 21 1 0 -0.623749 1.846792 1.182483 22 1 0 -2.755652 -1.043699 1.315177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8080830 0.9389203 0.8225610 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.6111387132 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.675183834 A.U. after 13 cycles Convg = 0.5387D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008412582 RMS 0.001178367 Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00131 0.00230 0.00231 0.00273 0.00701 Eigenvalues --- 0.00770 0.03289 0.03508 0.03969 0.04179 Eigenvalues --- 0.04327 0.04586 0.04683 0.04726 0.05161 Eigenvalues --- 0.05267 0.05349 0.05412 0.05432 0.05826 Eigenvalues --- 0.07180 0.08619 0.12404 0.15875 0.15971 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16020 Eigenvalues --- 0.16068 0.16537 0.17127 0.17446 0.19121 Eigenvalues --- 0.22023 0.22790 0.25196 0.26483 0.26736 Eigenvalues --- 0.27561 0.27885 0.31225 0.34349 0.34360 Eigenvalues --- 0.34416 0.34502 0.34525 0.34605 0.34616 Eigenvalues --- 0.34702 0.34755 0.35221 0.35888 0.37407 Eigenvalues --- 0.43904 0.43961 0.69282 0.84733 1.03928 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 Cosine: 0.821 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.57341 -0.57341 Cosine: 0.984 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07799691 RMS(Int)= 0.00913880 Iteration 2 RMS(Cart)= 0.01419883 RMS(Int)= 0.00018549 Iteration 3 RMS(Cart)= 0.00023953 RMS(Int)= 0.00004174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91792 0.00004 0.00011 0.00122 0.00133 2.91925 R2 2.89390 0.00062 -0.00128 0.00168 0.00040 2.89430 R3 2.06900 -0.00032 0.00112 -0.00041 0.00071 2.06971 R4 2.07947 0.00001 -0.00022 -0.00023 -0.00045 2.07902 R5 2.91069 0.00184 -0.00339 0.00796 0.00456 2.91525 R6 2.90670 -0.00035 -0.00023 -0.00055 -0.00078 2.90591 R7 2.07712 0.00059 -0.00142 0.00110 -0.00032 2.07680 R8 2.90396 -0.00294 -0.00258 -0.01068 -0.01326 2.89070 R9 2.78060 0.00079 -0.00478 0.00232 -0.00247 2.77813 R10 2.07145 -0.00019 -0.00115 -0.00128 -0.00243 2.06901 R11 2.28287 0.00569 -0.00490 0.00330 -0.00160 2.28127 R12 2.59794 -0.00841 0.01805 -0.00073 0.01732 2.61526 R13 2.07099 0.00006 -0.00022 0.00007 -0.00015 2.07085 R14 2.07395 0.00003 -0.00043 -0.00011 -0.00055 2.07340 R15 2.07036 0.00012 0.00022 0.00037 0.00059 2.07095 R16 2.07470 -0.00003 -0.00050 -0.00042 -0.00092 2.07378 R17 2.06786 0.00004 0.00012 0.00021 0.00033 2.06819 R18 2.06705 0.00056 0.00024 0.00137 0.00161 2.06866 R19 1.92599 -0.00036 -0.00053 -0.00098 -0.00151 1.92448 R20 1.92865 -0.00060 -0.00060 -0.00186 -0.00247 1.92619 R21 1.85131 -0.00335 -0.00298 -0.00694 -0.00992 1.84139 A1 1.99282 0.00014 -0.00014 0.00104 0.00090 1.99372 A2 1.88979 0.00018 -0.00410 0.00034 -0.00376 1.88603 A3 1.89402 0.00023 -0.00166 0.00265 0.00099 1.89501 A4 1.91437 -0.00029 0.00141 -0.00375 -0.00235 1.91202 A5 1.91417 -0.00028 0.00058 -0.00225 -0.00167 1.91249 A6 1.85335 0.00004 0.00419 0.00216 0.00635 1.85970 A7 1.92321 0.00067 -0.00411 0.00324 -0.00088 1.92233 A8 1.95497 -0.00058 0.00378 -0.00095 0.00282 1.95779 A9 1.88878 0.00013 0.00045 0.00067 0.00110 1.88989 A10 1.92485 0.00015 -0.00011 0.00526 0.00515 1.93000 A11 1.87849 -0.00033 -0.00081 -0.00445 -0.00526 1.87323 A12 1.89129 -0.00005 0.00074 -0.00417 -0.00343 1.88786 A13 2.00364 -0.00012 -0.00798 -0.00331 -0.01131 1.99233 A14 1.94867 0.00009 -0.00538 -0.00216 -0.00756 1.94111 A15 1.90448 -0.00003 0.00383 -0.00074 0.00314 1.90763 A16 1.88605 0.00016 0.00146 0.00781 0.00909 1.89515 A17 1.84039 -0.00002 0.00348 -0.00235 0.00109 1.84149 A18 1.87346 -0.00008 0.00616 0.00099 0.00713 1.88059 A19 2.17427 0.00118 0.01169 0.01320 0.02483 2.19910 A20 1.97648 -0.00215 -0.01255 -0.01500 -0.02760 1.94888 A21 2.12219 0.00122 -0.00096 0.00424 0.00323 2.12541 A22 1.93453 -0.00032 0.00185 -0.00128 0.00057 1.93511 A23 1.94008 -0.00010 -0.00038 -0.00050 -0.00088 1.93920 A24 1.96187 0.00011 -0.00120 -0.00014 -0.00134 1.96053 A25 1.87430 0.00020 -0.00024 0.00100 0.00075 1.87505 A26 1.87216 0.00009 -0.00016 0.00038 0.00023 1.87238 A27 1.87700 0.00003 0.00013 0.00068 0.00080 1.87780 A28 1.93269 -0.00000 0.00184 0.00027 0.00210 1.93480 A29 1.94147 -0.00023 0.00078 -0.00119 -0.00041 1.94106 A30 1.94867 0.00033 -0.00312 0.00181 -0.00131 1.94736 A31 1.87638 0.00015 0.00024 0.00079 0.00103 1.87741 A32 1.88954 -0.00018 0.00059 -0.00103 -0.00044 1.88910 A33 1.87217 -0.00007 -0.00027 -0.00071 -0.00099 1.87118 A34 1.91612 0.00007 0.00943 0.00606 0.01539 1.93151 A35 1.91524 -0.00029 0.00237 -0.00094 0.00132 1.91656 A36 1.86823 -0.00007 0.00599 0.00048 0.00625 1.87448 A37 1.84366 -0.00090 0.00483 -0.00113 0.00370 1.84736 D1 2.94925 -0.00008 -0.02311 -0.01938 -0.04248 2.90677 D2 -1.18422 0.00019 -0.02355 -0.01093 -0.03448 -1.21870 D3 0.89959 -0.00014 -0.02008 -0.01623 -0.03630 0.86328 D4 0.81139 0.00007 -0.02178 -0.01550 -0.03728 0.77411 D5 2.96110 0.00034 -0.02222 -0.00705 -0.02928 2.93182 D6 -1.23828 0.00002 -0.01875 -0.01235 -0.03110 -1.26938 D7 -1.19318 -0.00018 -0.02370 -0.01960 -0.04329 -1.23647 D8 0.95654 0.00008 -0.02413 -0.01115 -0.03529 0.92125 D9 3.04034 -0.00024 -0.02066 -0.01645 -0.03711 3.00324 D10 -3.08718 0.00000 -0.01413 -0.01865 -0.03278 -3.11997 D11 -1.00403 -0.00002 -0.01346 -0.01857 -0.03203 -1.03606 D12 1.10104 0.00003 -0.01441 -0.01816 -0.03256 1.06847 D13 -0.96279 0.00011 -0.01850 -0.02029 -0.03880 -1.00159 D14 1.12036 0.00009 -0.01783 -0.02021 -0.03805 1.08231 D15 -3.05776 0.00014 -0.01878 -0.01980 -0.03858 -3.09634 D16 1.06626 -0.00018 -0.01231 -0.02114 -0.03345 1.03282 D17 -3.13377 -0.00020 -0.01164 -0.02105 -0.03270 3.11672 D18 -1.02871 -0.00015 -0.01259 -0.02064 -0.03322 -1.06193 D19 -3.13868 -0.00039 -0.04938 -0.03910 -0.08854 3.05596 D20 -0.98443 -0.00019 -0.05827 -0.03290 -0.09112 -1.07556 D21 1.08362 -0.00026 -0.05146 -0.03347 -0.08493 0.99869 D22 0.97729 -0.00022 -0.05125 -0.04381 -0.09512 0.88217 D23 3.13154 -0.00002 -0.06014 -0.03761 -0.09770 3.03383 D24 -1.08359 -0.00009 -0.05334 -0.03818 -0.09151 -1.17511 D25 -1.08266 -0.00005 -0.05160 -0.03910 -0.09075 -1.17341 D26 1.07159 0.00015 -0.06050 -0.03290 -0.09334 0.97826 D27 3.13965 0.00008 -0.05369 -0.03347 -0.08715 3.05250 D28 -1.08339 -0.00027 -0.02391 -0.01469 -0.03861 -1.12200 D29 1.00208 -0.00023 -0.02189 -0.01429 -0.03619 0.96589 D30 3.09290 -0.00026 -0.02382 -0.01479 -0.03861 3.05429 D31 1.06540 0.00030 -0.02661 -0.00737 -0.03398 1.03142 D32 -3.13231 0.00033 -0.02459 -0.00698 -0.03156 3.11931 D33 -1.04150 0.00031 -0.02652 -0.00747 -0.03398 -1.07548 D34 3.11746 -0.00005 -0.02721 -0.01223 -0.03945 3.07801 D35 -1.08025 -0.00001 -0.02519 -0.01184 -0.03703 -1.11728 D36 1.01056 -0.00004 -0.02712 -0.01233 -0.03945 0.97111 D37 -2.61224 0.00165 0.09949 0.13144 0.23088 -2.38136 D38 0.68114 -0.00029 0.11436 0.11340 0.22777 0.90891 D39 1.48363 0.00149 0.11139 0.13047 0.24185 1.72548 D40 -1.50617 -0.00046 0.12625 0.11243 0.23874 -1.26744 D41 -0.51553 0.00152 0.10204 0.12694 0.22894 -0.28659 D42 2.77785 -0.00042 0.11691 0.10890 0.22583 3.00368 D43 3.09024 -0.00003 -0.01942 -0.03400 -0.05346 3.03677 D44 -1.14422 -0.00025 -0.00543 -0.03039 -0.03575 -1.17997 D45 -0.97345 -0.00000 -0.03257 -0.03398 -0.06665 -1.04011 D46 1.07527 -0.00022 -0.01857 -0.03037 -0.04894 1.02633 D47 1.00377 0.00001 -0.02490 -0.03246 -0.05737 0.94639 D48 3.05249 -0.00021 -0.01091 -0.02885 -0.03966 3.01283 D49 3.00642 0.00120 -0.01816 0.01024 -0.00783 2.99859 D50 0.01151 -0.00069 -0.00484 -0.00814 -0.01307 -0.00156 Item Value Threshold Converged? Maximum Force 0.008413 0.002500 NO RMS Force 0.001178 0.001667 YES Maximum Displacement 0.485160 0.010000 NO RMS Displacement 0.085966 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544803 0.000000 3 C 2.531301 1.542682 0.000000 4 C 3.921515 2.578938 1.529693 0.000000 5 O 4.874206 3.628683 2.442970 1.207195 0.000000 6 C 1.531599 2.583481 3.911255 5.153073 6.185104 7 C 2.558152 1.537743 2.532260 2.967529 3.766137 8 N 2.981128 2.486503 1.470124 2.436105 3.262973 9 O 4.389144 2.923795 2.412090 1.383934 2.265439 10 H 1.095241 2.152924 2.619190 4.108022 5.052754 11 H 1.100171 2.163246 2.842853 4.220099 4.969820 12 H 2.158557 1.098995 2.144197 2.853935 4.035551 13 H 2.735840 2.166809 1.094874 2.105799 2.549766 14 H 2.177776 3.528530 4.694738 6.050719 7.038201 15 H 2.181743 2.849561 4.175538 5.296315 6.427413 16 H 2.195959 2.881620 4.343825 5.411518 6.389751 17 H 2.851758 2.184148 2.778595 3.253987 3.769677 18 H 2.785976 2.186422 3.493412 3.999350 4.836914 19 H 3.514454 2.191123 2.808504 2.644034 3.352500 20 H 3.865569 3.376918 2.062818 2.642066 3.125618 21 H 3.418219 2.751796 2.053277 2.624067 3.579885 22 H 5.336773 3.853192 3.231516 1.897688 2.287462 6 7 8 9 10 6 C 0.000000 7 C 3.192171 0.000000 8 N 4.292049 3.835799 0.000000 9 O 5.339750 3.310723 2.969972 0.000000 10 H 2.160565 3.476712 2.493121 4.581480 0.000000 11 H 2.164584 2.729062 3.484483 4.953818 1.759693 12 H 2.736102 2.150865 2.672602 2.665164 2.548921 13 H 4.228764 2.823465 2.083609 3.301491 2.852629 14 H 1.095845 4.166267 4.910584 6.330165 2.492394 15 H 1.097198 3.614124 4.353336 5.213922 2.525935 16 H 1.095898 2.925096 5.010157 5.573232 3.088699 17 H 3.654849 1.097398 4.171771 3.952894 3.764909 18 H 2.855736 1.094438 4.659306 4.134291 3.820818 19 H 4.140743 1.094689 4.133241 2.743310 4.319020 20 H 5.245524 4.586744 1.018393 3.339785 3.327723 21 H 4.492250 4.110443 1.019295 2.648820 2.952529 22 H 6.291762 4.047301 3.750900 0.974421 5.531169 11 12 13 14 15 11 H 0.000000 12 H 3.057763 0.000000 13 H 2.608108 3.051110 0.000000 14 H 2.506497 3.750784 4.867065 0.000000 15 H 3.084206 2.557280 4.729483 1.767803 0.000000 16 H 2.538701 3.090155 4.607253 1.765025 1.769626 17 H 2.578337 3.071995 2.627911 4.460419 4.315003 18 H 3.008073 2.525838 3.808189 3.822705 3.254522 19 H 3.765606 2.477614 3.239476 5.168044 4.378522 20 H 4.196245 3.634544 2.348105 5.802326 5.355106 21 H 4.140910 2.513131 2.934298 5.187639 4.303252 22 H 5.842758 3.617462 3.990804 7.292457 6.160616 16 17 18 19 20 16 H 0.000000 17 H 3.348670 0.000000 18 H 2.263481 1.768361 0.000000 19 H 3.859023 1.776103 1.762133 0.000000 20 H 5.956476 4.778570 5.499752 4.791601 0.000000 21 H 5.215014 4.665749 4.844674 4.257168 1.642227 22 H 6.471666 4.604990 4.869865 3.305059 3.928322 21 22 21 H 0.000000 22 H 3.419088 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062944 0.468719 -0.380883 2 6 0 0.773725 -0.228753 0.106829 3 6 0 -0.467522 0.522649 -0.417164 4 6 0 -1.796967 -0.158053 -0.086737 5 8 0 -2.728032 -0.300696 -0.841781 6 6 0 3.336037 0.008948 0.335806 7 6 0 0.723334 -1.709330 -0.305488 8 7 0 -0.508321 1.901691 0.090617 9 8 0 -1.903043 -0.443602 1.263257 10 1 0 1.936454 1.548342 -0.246838 11 1 0 2.166472 0.297183 -1.462656 12 1 0 0.748164 -0.177653 1.204337 13 1 0 -0.426839 0.570504 -1.510235 14 1 0 4.211645 0.552749 -0.036305 15 1 0 3.269728 0.192185 1.415560 16 1 0 3.531568 -1.059822 0.192655 17 1 0 0.681502 -1.809577 -1.397496 18 1 0 1.610680 -2.247597 0.041902 19 1 0 -0.149491 -2.215849 0.118728 20 1 0 -1.273923 2.419617 -0.336852 21 1 0 -0.669597 1.894609 1.097047 22 1 0 -2.818823 -0.747228 1.399837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7820066 0.9370047 0.8320421 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.7093411470 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.675740648 A.U. after 13 cycles Convg = 0.7826D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011896804 RMS 0.001322662 Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 6.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00230 0.00232 0.00272 0.00693 Eigenvalues --- 0.00766 0.03298 0.03463 0.03976 0.04055 Eigenvalues --- 0.04380 0.04579 0.04677 0.04754 0.05040 Eigenvalues --- 0.05271 0.05356 0.05407 0.05432 0.05818 Eigenvalues --- 0.07113 0.08561 0.12404 0.15843 0.15956 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16037 Eigenvalues --- 0.16071 0.16563 0.17150 0.17545 0.19187 Eigenvalues --- 0.22036 0.23294 0.25195 0.26294 0.26897 Eigenvalues --- 0.27532 0.27857 0.31288 0.34316 0.34390 Eigenvalues --- 0.34418 0.34499 0.34518 0.34605 0.34620 Eigenvalues --- 0.34702 0.34756 0.35089 0.35891 0.36528 Eigenvalues --- 0.43904 0.43950 0.63185 0.84320 1.01961 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 Cosine: 0.821 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.04345 -0.04345 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02521777 RMS(Int)= 0.00081598 Iteration 2 RMS(Cart)= 0.00075666 RMS(Int)= 0.00009159 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00009159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91925 -0.00089 0.00006 -0.00298 -0.00292 2.91633 R2 2.89430 0.00045 0.00002 0.00186 0.00188 2.89619 R3 2.06971 -0.00018 0.00003 -0.00002 0.00001 2.06971 R4 2.07902 0.00015 -0.00002 -0.00006 -0.00008 2.07894 R5 2.91525 0.00100 0.00020 0.00424 0.00444 2.91968 R6 2.90591 -0.00021 -0.00003 -0.00052 -0.00055 2.90536 R7 2.07680 0.00082 -0.00001 0.00170 0.00168 2.07848 R8 2.89070 -0.00049 -0.00058 -0.00774 -0.00832 2.88238 R9 2.77813 0.00047 -0.00011 0.00221 0.00210 2.78024 R10 2.06901 0.00039 -0.00011 0.00024 0.00014 2.06915 R11 2.28127 0.00412 -0.00007 0.00385 0.00378 2.28505 R12 2.61526 -0.01190 0.00075 -0.01125 -0.01050 2.60476 R13 2.07085 0.00009 -0.00001 -0.00002 -0.00003 2.07082 R14 2.07340 0.00009 -0.00002 -0.00020 -0.00022 2.07318 R15 2.07095 0.00003 0.00003 0.00016 0.00019 2.07114 R16 2.07378 0.00018 -0.00004 -0.00005 -0.00009 2.07369 R17 2.06819 -0.00004 0.00001 -0.00006 -0.00005 2.06814 R18 2.06866 0.00035 0.00007 0.00128 0.00135 2.07002 R19 1.92448 -0.00020 -0.00007 -0.00061 -0.00067 1.92381 R20 1.92619 -0.00038 -0.00011 -0.00125 -0.00136 1.92483 R21 1.84139 0.00098 -0.00043 -0.00416 -0.00459 1.83680 A1 1.99372 -0.00011 0.00004 -0.00011 -0.00007 1.99365 A2 1.88603 0.00023 -0.00016 0.00069 0.00053 1.88655 A3 1.89501 0.00016 0.00004 0.00259 0.00263 1.89764 A4 1.91202 -0.00020 -0.00010 -0.00398 -0.00408 1.90794 A5 1.91249 0.00001 -0.00007 -0.00008 -0.00015 1.91234 A6 1.85970 -0.00007 0.00028 0.00103 0.00130 1.86100 A7 1.92233 -0.00019 -0.00004 -0.00085 -0.00090 1.92143 A8 1.95779 -0.00013 0.00012 0.00178 0.00189 1.95969 A9 1.88989 0.00010 0.00005 -0.00108 -0.00104 1.88885 A10 1.93000 0.00041 0.00022 0.00417 0.00439 1.93439 A11 1.87323 -0.00018 -0.00023 -0.00371 -0.00394 1.86929 A12 1.88786 -0.00002 -0.00015 -0.00068 -0.00082 1.88703 A13 1.99233 -0.00078 -0.00049 -0.00763 -0.00813 1.98420 A14 1.94111 -0.00060 -0.00033 -0.00508 -0.00540 1.93571 A15 1.90763 0.00022 0.00014 -0.00302 -0.00292 1.90471 A16 1.89515 0.00160 0.00040 0.01983 0.02022 1.91537 A17 1.84149 -0.00001 0.00005 -0.00032 -0.00031 1.84117 A18 1.88059 -0.00040 0.00031 -0.00344 -0.00318 1.87741 A19 2.19910 0.00039 0.00108 0.00756 0.00811 2.20721 A20 1.94888 0.00017 -0.00120 -0.00098 -0.00272 1.94616 A21 2.12541 -0.00020 0.00014 0.00132 0.00092 2.12633 A22 1.93511 -0.00038 0.00002 -0.00273 -0.00271 1.93240 A23 1.93920 -0.00002 -0.00004 -0.00026 -0.00030 1.93890 A24 1.96053 0.00025 -0.00006 0.00090 0.00084 1.96137 A25 1.87505 0.00018 0.00003 0.00135 0.00139 1.87644 A26 1.87238 0.00005 0.00001 0.00019 0.00020 1.87259 A27 1.87780 -0.00007 0.00003 0.00067 0.00071 1.87850 A28 1.93480 0.00020 0.00009 0.00222 0.00231 1.93711 A29 1.94106 -0.00026 -0.00002 -0.00112 -0.00114 1.93992 A30 1.94736 0.00037 -0.00006 0.00073 0.00067 1.94803 A31 1.87741 0.00006 0.00004 0.00151 0.00155 1.87897 A32 1.88910 -0.00036 -0.00002 -0.00304 -0.00306 1.88605 A33 1.87118 -0.00003 -0.00004 -0.00041 -0.00045 1.87072 A34 1.93151 -0.00076 0.00067 -0.00317 -0.00251 1.92900 A35 1.91656 -0.00037 0.00006 -0.00351 -0.00346 1.91310 A36 1.87448 0.00005 0.00027 -0.00290 -0.00265 1.87183 A37 1.84736 -0.00110 0.00016 0.00495 0.00511 1.85248 D1 2.90677 -0.00028 -0.00185 -0.02040 -0.02225 2.88452 D2 -1.21870 0.00003 -0.00150 -0.01437 -0.01587 -1.23457 D3 0.86328 -0.00002 -0.00158 -0.01484 -0.01642 0.84687 D4 0.77411 -0.00012 -0.00162 -0.01573 -0.01735 0.75676 D5 2.93182 0.00019 -0.00127 -0.00969 -0.01096 2.92086 D6 -1.26938 0.00014 -0.00135 -0.01016 -0.01151 -1.28089 D7 -1.23647 -0.00023 -0.00188 -0.01864 -0.02052 -1.25699 D8 0.92125 0.00008 -0.00153 -0.01260 -0.01414 0.90711 D9 3.00324 0.00003 -0.00161 -0.01308 -0.01469 2.98855 D10 -3.11997 0.00006 -0.00142 0.00577 0.00434 -3.11563 D11 -1.03606 0.00002 -0.00139 0.00550 0.00411 -1.03195 D12 1.06847 0.00009 -0.00141 0.00680 0.00539 1.07386 D13 -1.00159 0.00013 -0.00169 0.00363 0.00194 -0.99965 D14 1.08231 0.00010 -0.00165 0.00336 0.00171 1.08403 D15 -3.09634 0.00016 -0.00168 0.00467 0.00299 -3.09334 D16 1.03282 -0.00008 -0.00145 0.00254 0.00108 1.03390 D17 3.11672 -0.00011 -0.00142 0.00227 0.00085 3.11757 D18 -1.06193 -0.00004 -0.00144 0.00357 0.00213 -1.05980 D19 3.05596 -0.00038 -0.00385 -0.01594 -0.01978 3.03618 D20 -1.07556 0.00069 -0.00396 0.00067 -0.00329 -1.07885 D21 0.99869 -0.00003 -0.00369 -0.00861 -0.01231 0.98638 D22 0.88217 -0.00037 -0.00413 -0.02055 -0.02468 0.85749 D23 3.03383 0.00070 -0.00425 -0.00393 -0.00818 3.02565 D24 -1.17511 -0.00002 -0.00398 -0.01322 -0.01720 -1.19231 D25 -1.17341 -0.00047 -0.00394 -0.01984 -0.02377 -1.19718 D26 0.97826 0.00061 -0.00406 -0.00323 -0.00728 0.97097 D27 3.05250 -0.00012 -0.00379 -0.01251 -0.01630 3.03620 D28 -1.12200 0.00001 -0.00168 0.00122 -0.00046 -1.12246 D29 0.96589 0.00004 -0.00157 0.00386 0.00228 0.96817 D30 3.05429 0.00008 -0.00168 0.00307 0.00139 3.05568 D31 1.03142 -0.00002 -0.00148 0.00447 0.00299 1.03441 D32 3.11931 0.00001 -0.00137 0.00710 0.00573 3.12504 D33 -1.07548 0.00005 -0.00148 0.00631 0.00484 -1.07064 D34 3.07801 -0.00002 -0.00171 0.00193 0.00022 3.07823 D35 -1.11728 0.00002 -0.00161 0.00457 0.00296 -1.11433 D36 0.97111 0.00005 -0.00171 0.00378 0.00206 0.97318 D37 -2.38136 0.00158 0.01003 0.09810 0.10817 -2.27319 D38 0.90891 -0.00113 0.00990 0.03848 0.04832 0.95723 D39 1.72548 0.00168 0.01051 0.09483 0.10541 1.83089 D40 -1.26744 -0.00103 0.01037 0.03521 0.04556 -1.22188 D41 -0.28659 0.00140 0.00995 0.08971 0.09969 -0.18689 D42 3.00368 -0.00131 0.00981 0.03010 0.03985 3.04353 D43 3.03677 0.00018 -0.00232 -0.02780 -0.03013 3.00665 D44 -1.17997 -0.00045 -0.00155 -0.03551 -0.03705 -1.21702 D45 -1.04011 -0.00007 -0.00290 -0.02670 -0.02960 -1.06970 D46 1.02633 -0.00070 -0.00213 -0.03440 -0.03652 0.98981 D47 0.94639 0.00051 -0.00249 -0.01893 -0.02144 0.92496 D48 3.01283 -0.00012 -0.00172 -0.02664 -0.02836 2.98447 D49 2.99859 0.00196 -0.00034 0.04364 0.04320 3.04179 D50 -0.00156 -0.00067 -0.00057 -0.01370 -0.01417 -0.01573 Item Value Threshold Converged? Maximum Force 0.011897 0.002500 NO RMS Force 0.001323 0.001667 YES Maximum Displacement 0.147001 0.010000 NO RMS Displacement 0.025196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543257 0.000000 3 C 2.531164 1.545029 0.000000 4 C 3.911886 2.570426 1.525292 0.000000 5 O 4.846279 3.596037 2.445602 1.209198 0.000000 6 C 1.532595 2.582954 3.909857 5.143831 6.151970 7 C 2.558252 1.537451 2.537802 2.950228 3.687411 8 N 2.978025 2.484769 1.471237 2.450944 3.326937 9 O 4.391965 2.930258 2.401665 1.378378 2.262775 10 H 1.095244 2.151966 2.611592 4.099784 5.045645 11 H 1.100129 2.163815 2.854610 4.214323 4.936785 12 H 2.157080 1.099885 2.143911 2.853220 4.020680 13 H 2.727756 2.166775 1.094947 2.101806 2.544774 14 H 2.176692 3.526439 4.690865 6.039696 7.006891 15 H 2.182321 2.847272 4.165693 5.284209 6.399266 16 H 2.197515 2.884526 4.351058 5.406682 6.346653 17 H 2.854639 2.185517 2.788007 3.233659 3.676300 18 H 2.786814 2.185329 3.497669 3.982797 4.757171 19 H 3.515011 2.191888 2.813184 2.626635 3.265043 20 H 3.850201 3.373631 2.061833 2.673289 3.230370 21 H 3.439437 2.763168 2.051352 2.625054 3.628126 22 H 5.328999 3.843375 3.224368 1.894604 2.288262 6 7 8 9 10 6 C 0.000000 7 C 3.202484 0.000000 8 N 4.275948 3.837289 0.000000 9 O 5.345484 3.319084 2.955781 0.000000 10 H 2.158451 3.475753 2.484833 4.580781 0.000000 11 H 2.165317 2.725933 3.499675 4.959002 1.760515 12 H 2.727907 2.150648 2.663045 2.679358 2.552338 13 H 4.225627 2.835864 2.082287 3.293622 2.828414 14 H 1.095829 4.174827 4.892703 6.332817 2.486675 15 H 1.097081 3.625067 4.322745 5.216664 2.523661 16 H 1.095998 2.941850 5.001675 5.586273 3.087725 17 H 3.671015 1.097348 4.181102 3.955673 3.763922 18 H 2.869561 1.094413 4.657160 4.145572 3.822510 19 H 4.149674 1.095405 4.133933 2.753425 4.318681 20 H 5.220806 4.590039 1.018036 3.338771 3.300343 21 H 4.500721 4.114701 1.018576 2.620094 2.979827 22 H 6.282023 4.018381 3.763660 0.971992 5.531893 11 12 13 14 15 11 H 0.000000 12 H 3.057440 0.000000 13 H 2.614988 3.049460 0.000000 14 H 2.505315 3.742827 4.858944 0.000000 15 H 3.084587 2.546941 4.717796 1.768596 0.000000 16 H 2.539451 3.081988 4.618273 1.765225 1.770071 17 H 2.579043 3.073207 2.647170 4.475109 4.329738 18 H 3.001613 2.523234 3.818849 3.835497 3.272711 19 H 3.764393 2.478697 3.253924 5.175838 4.387787 20 H 4.196792 3.630357 2.336756 5.770763 5.318880 21 H 4.171739 2.519722 2.929830 5.197513 4.299136 22 H 5.834043 3.618034 3.983947 7.282890 6.151571 16 17 18 19 20 16 H 0.000000 17 H 3.374023 0.000000 18 H 2.282387 1.769307 0.000000 19 H 3.874203 1.774677 1.762395 0.000000 20 H 5.943029 4.786059 5.498987 4.800177 0.000000 21 H 5.224141 4.674362 4.849591 4.253177 1.639761 22 H 6.460023 4.570835 4.840791 3.268242 3.965892 21 22 21 H 0.000000 22 H 3.418994 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061435 0.434486 -0.403151 2 6 0 0.766553 -0.227951 0.112696 3 6 0 -0.467805 0.531043 -0.423407 4 6 0 -1.794854 -0.139733 -0.083531 5 8 0 -2.693455 -0.386541 -0.854090 6 6 0 3.329951 -0.003593 0.336987 7 6 0 0.690803 -1.720156 -0.249716 8 7 0 -0.477297 1.922301 0.054976 9 8 0 -1.921526 -0.351047 1.272649 10 1 0 1.946798 1.520086 -0.314322 11 1 0 2.166795 0.215812 -1.476168 12 1 0 0.748818 -0.140880 1.208985 13 1 0 -0.425390 0.557939 -1.517201 14 1 0 4.208688 0.519576 -0.056659 15 1 0 3.261401 0.225678 1.407651 16 1 0 3.519903 -1.078567 0.239202 17 1 0 0.640507 -1.858454 -1.337151 18 1 0 1.571040 -2.259812 0.113182 19 1 0 -0.188429 -2.199163 0.194600 20 1 0 -1.218268 2.451313 -0.400551 21 1 0 -0.666092 1.938437 1.055772 22 1 0 -2.821345 -0.691936 1.410093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7551031 0.9431240 0.8358827 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.9821789206 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.676231357 A.U. after 12 cycles Convg = 0.6271D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008794103 RMS 0.000955565 Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00231 0.00235 0.00255 0.00667 Eigenvalues --- 0.00758 0.03301 0.03441 0.03602 0.04171 Eigenvalues --- 0.04311 0.04542 0.04707 0.04771 0.05146 Eigenvalues --- 0.05279 0.05354 0.05441 0.05454 0.05852 Eigenvalues --- 0.06974 0.08542 0.12403 0.15621 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16041 Eigenvalues --- 0.16075 0.16582 0.17099 0.17587 0.19202 Eigenvalues --- 0.22061 0.22771 0.25288 0.26147 0.26901 Eigenvalues --- 0.27472 0.27880 0.31330 0.34264 0.34372 Eigenvalues --- 0.34412 0.34504 0.34536 0.34607 0.34619 Eigenvalues --- 0.34702 0.34756 0.35041 0.35882 0.36899 Eigenvalues --- 0.43904 0.44095 0.54601 0.76061 1.02749 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 Cosine: 0.793 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.70775 -0.70775 Cosine: 0.793 > 0.500 Length: 1.262 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03309592 RMS(Int)= 0.00164514 Iteration 2 RMS(Cart)= 0.00154808 RMS(Int)= 0.00011226 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00011223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91633 -0.00049 -0.00207 -0.00142 -0.00349 2.91285 R2 2.89619 0.00011 0.00133 0.00034 0.00167 2.89786 R3 2.06971 -0.00019 0.00000 -0.00072 -0.00072 2.06899 R4 2.07894 0.00014 -0.00006 0.00030 0.00024 2.07918 R5 2.91968 0.00096 0.00314 0.00505 0.00819 2.92787 R6 2.90536 -0.00016 -0.00039 -0.00120 -0.00159 2.90377 R7 2.07848 0.00034 0.00119 0.00045 0.00164 2.08012 R8 2.88238 0.00082 -0.00589 0.00031 -0.00557 2.87681 R9 2.78024 0.00023 0.00149 0.00037 0.00186 2.78209 R10 2.06915 0.00040 0.00010 0.00119 0.00129 2.07044 R11 2.28505 0.00103 0.00268 0.00023 0.00291 2.28796 R12 2.60476 -0.00879 -0.00743 -0.01137 -0.01881 2.58595 R13 2.07082 0.00010 -0.00002 0.00026 0.00024 2.07105 R14 2.07318 0.00009 -0.00016 0.00013 -0.00002 2.07316 R15 2.07114 0.00004 0.00013 0.00019 0.00032 2.07146 R16 2.07369 0.00013 -0.00007 0.00009 0.00002 2.07371 R17 2.06814 0.00001 -0.00003 0.00008 0.00005 2.06819 R18 2.07002 -0.00010 0.00096 -0.00012 0.00084 2.07086 R19 1.92381 0.00023 -0.00048 0.00095 0.00047 1.92428 R20 1.92483 0.00037 -0.00096 0.00157 0.00060 1.92543 R21 1.83680 0.00321 -0.00325 0.00361 0.00036 1.83716 A1 1.99365 -0.00031 -0.00005 -0.00206 -0.00211 1.99153 A2 1.88655 0.00015 0.00037 0.00229 0.00265 1.88920 A3 1.89764 0.00013 0.00186 -0.00033 0.00152 1.89916 A4 1.90794 0.00011 -0.00289 0.00220 -0.00069 1.90725 A5 1.91234 0.00003 -0.00011 -0.00180 -0.00190 1.91044 A6 1.86100 -0.00010 0.00092 -0.00014 0.00078 1.86178 A7 1.92143 -0.00008 -0.00064 0.00102 0.00038 1.92181 A8 1.95969 -0.00050 0.00134 -0.00438 -0.00304 1.95664 A9 1.88885 0.00017 -0.00074 0.00126 0.00052 1.88936 A10 1.93439 0.00051 0.00311 0.00158 0.00470 1.93909 A11 1.86929 -0.00015 -0.00279 0.00061 -0.00218 1.86711 A12 1.88703 0.00006 -0.00058 0.00012 -0.00046 1.88657 A13 1.98420 -0.00049 -0.00575 -0.00933 -0.01508 1.96912 A14 1.93571 -0.00003 -0.00382 0.00101 -0.00273 1.93299 A15 1.90471 -0.00003 -0.00207 -0.00195 -0.00407 1.90063 A16 1.91537 0.00055 0.01431 0.00600 0.02030 1.93567 A17 1.84117 0.00013 -0.00022 0.00193 0.00155 1.84273 A18 1.87741 -0.00012 -0.00225 0.00293 0.00058 1.87800 A19 2.20721 -0.00073 0.00574 -0.00299 0.00210 2.20932 A20 1.94616 0.00066 -0.00192 0.00118 -0.00139 1.94477 A21 2.12633 0.00011 0.00065 0.00184 0.00184 2.12817 A22 1.93240 -0.00005 -0.00192 0.00044 -0.00147 1.93093 A23 1.93890 -0.00004 -0.00021 -0.00087 -0.00108 1.93783 A24 1.96137 0.00012 0.00060 0.00054 0.00114 1.96251 A25 1.87644 0.00002 0.00098 -0.00007 0.00091 1.87734 A26 1.87259 -0.00001 0.00014 0.00041 0.00055 1.87314 A27 1.87850 -0.00005 0.00050 -0.00046 0.00004 1.87855 A28 1.93711 -0.00008 0.00163 -0.00094 0.00070 1.93780 A29 1.93992 -0.00024 -0.00080 -0.00186 -0.00266 1.93726 A30 1.94803 0.00046 0.00048 0.00345 0.00392 1.95196 A31 1.87897 0.00007 0.00110 0.00006 0.00116 1.88013 A32 1.88605 -0.00018 -0.00216 -0.00094 -0.00310 1.88294 A33 1.87072 -0.00005 -0.00032 0.00017 -0.00015 1.87057 A34 1.92900 -0.00058 -0.00178 -0.00529 -0.00710 1.92190 A35 1.91310 0.00006 -0.00245 -0.00053 -0.00301 1.91009 A36 1.87183 -0.00009 -0.00188 -0.00483 -0.00677 1.86505 A37 1.85248 -0.00135 0.00362 -0.00677 -0.00315 1.84933 D1 2.88452 -0.00006 -0.01575 0.02464 0.00889 2.89341 D2 -1.23457 0.00019 -0.01123 0.02431 0.01308 -1.22149 D3 0.84687 0.00007 -0.01162 0.02262 0.01100 0.85787 D4 0.75676 -0.00011 -0.01228 0.02151 0.00923 0.76599 D5 2.92086 0.00014 -0.00776 0.02118 0.01342 2.93428 D6 -1.28089 0.00002 -0.00815 0.01949 0.01134 -1.26955 D7 -1.25699 -0.00014 -0.01452 0.02063 0.00611 -1.25088 D8 0.90711 0.00011 -0.01001 0.02030 0.01029 0.91740 D9 2.98855 -0.00001 -0.01040 0.01861 0.00821 2.99676 D10 -3.11563 0.00000 0.00307 -0.00303 0.00004 -3.11559 D11 -1.03195 -0.00002 0.00291 -0.00340 -0.00049 -1.03244 D12 1.07386 -0.00004 0.00381 -0.00422 -0.00041 1.07346 D13 -0.99965 0.00007 0.00138 0.00014 0.00152 -0.99813 D14 1.08403 0.00005 0.00121 -0.00022 0.00099 1.08502 D15 -3.09334 0.00003 0.00212 -0.00105 0.00107 -3.09227 D16 1.03390 0.00003 0.00077 0.00021 0.00098 1.03488 D17 3.11757 0.00000 0.00060 -0.00015 0.00045 3.11802 D18 -1.05980 -0.00001 0.00151 -0.00098 0.00053 -1.05927 D19 3.03618 -0.00020 -0.01400 -0.00189 -0.01587 3.02031 D20 -1.07885 0.00014 -0.00233 -0.00020 -0.00253 -1.08137 D21 0.98638 -0.00004 -0.00871 0.00278 -0.00595 0.98043 D22 0.85749 0.00014 -0.01747 0.00187 -0.01558 0.84191 D23 3.02565 0.00047 -0.00579 0.00356 -0.00223 3.02342 D24 -1.19231 0.00029 -0.01218 0.00655 -0.00565 -1.19797 D25 -1.19718 -0.00012 -0.01683 0.00051 -0.01630 -1.21348 D26 0.97097 0.00021 -0.00515 0.00219 -0.00295 0.96802 D27 3.03620 0.00004 -0.01154 0.00518 -0.00638 3.02982 D28 -1.12246 0.00005 -0.00032 -0.01100 -0.01133 -1.13379 D29 0.96817 -0.00006 0.00161 -0.01278 -0.01116 0.95701 D30 3.05568 0.00002 0.00098 -0.01151 -0.01053 3.04515 D31 1.03441 -0.00003 0.00212 -0.01168 -0.00956 1.02485 D32 3.12504 -0.00015 0.00406 -0.01346 -0.00940 3.11564 D33 -1.07064 -0.00007 0.00343 -0.01219 -0.00876 -1.07940 D34 3.07823 0.00010 0.00015 -0.00998 -0.00983 3.06840 D35 -1.11433 -0.00001 0.00209 -0.01176 -0.00967 -1.12399 D36 0.97318 0.00007 0.00146 -0.01049 -0.00903 0.96415 D37 -2.27319 0.00064 0.07655 0.05527 0.13181 -2.14138 D38 0.95723 0.00006 0.03420 0.05470 0.08883 1.04606 D39 1.83089 0.00061 0.07460 0.05617 0.13088 1.96176 D40 -1.22188 0.00003 0.03225 0.05560 0.08789 -1.13399 D41 -0.18689 0.00041 0.07056 0.04885 0.11941 -0.06748 D42 3.04353 -0.00016 0.02820 0.04828 0.07642 3.11995 D43 3.00665 0.00024 -0.02132 0.00273 -0.01862 2.98803 D44 -1.21702 -0.00018 -0.02622 -0.00671 -0.03292 -1.24994 D45 -1.06970 -0.00000 -0.02095 -0.00418 -0.02515 -1.09485 D46 0.98981 -0.00043 -0.02585 -0.01361 -0.03945 0.95036 D47 0.92496 0.00037 -0.01517 0.00272 -0.01246 0.91250 D48 2.98447 -0.00006 -0.02007 -0.00672 -0.02676 2.95771 D49 3.04179 0.00074 0.03057 0.01536 0.04585 3.08764 D50 -0.01573 0.00025 -0.01003 0.01510 0.00515 -0.01058 Item Value Threshold Converged? Maximum Force 0.008794 0.002500 NO RMS Force 0.000956 0.001667 YES Maximum Displacement 0.190655 0.010000 NO RMS Displacement 0.033098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541413 0.000000 3 C 2.533543 1.549365 0.000000 4 C 3.901810 2.558864 1.522343 0.000000 5 O 4.806591 3.546522 2.445503 1.210737 0.000000 6 C 1.533481 2.580380 3.913662 5.131908 6.097170 7 C 2.553411 1.536610 2.544791 2.932069 3.583467 8 N 2.980280 2.486843 1.472219 2.466664 3.394792 9 O 4.404593 2.953061 2.390020 1.368426 2.256378 10 H 1.094863 2.152051 2.618935 4.102610 5.048085 11 H 1.100257 2.163423 2.854525 4.200084 4.882653 12 H 2.156489 1.100753 2.146666 2.846343 3.987088 13 H 2.724816 2.168077 1.095631 2.100932 2.540510 14 H 2.176504 3.523552 4.693949 6.029121 6.959444 15 H 2.182320 2.843867 4.170936 5.276619 6.358297 16 H 2.199235 2.882743 4.353315 5.387716 6.262410 17 H 2.855322 2.185283 2.791419 3.206630 3.550799 18 H 2.774345 2.182693 3.502758 3.967554 4.652962 19 H 3.512603 2.194280 2.827870 2.617483 3.159188 20 H 3.844114 3.372698 2.058044 2.699444 3.338761 21 H 3.462931 2.777641 2.050380 2.626912 3.681047 22 H 5.325759 3.841618 3.214275 1.883954 2.278067 6 7 8 9 10 6 C 0.000000 7 C 3.187901 0.000000 8 N 4.282636 3.841440 0.000000 9 O 5.371026 3.367299 2.919254 0.000000 10 H 2.158442 3.474045 2.491757 4.580947 0.000000 11 H 2.164793 2.726199 3.499060 4.970268 1.760821 12 H 2.729584 2.150205 2.661574 2.706414 2.548940 13 H 4.222737 2.843599 2.084073 3.284956 2.832225 14 H 1.095954 4.161797 4.898601 6.352716 2.484939 15 H 1.097070 3.607842 4.331854 5.242995 2.523134 16 H 1.096169 2.924930 5.007059 5.622709 3.088372 17 H 3.662436 1.097358 4.185102 3.988237 3.769007 18 H 2.843282 1.094440 4.657785 4.205465 3.810666 19 H 4.134485 1.095850 4.145443 2.820174 4.320967 20 H 5.221032 4.592489 1.018285 3.298672 3.299402 21 H 4.534245 4.123992 1.018896 2.564494 3.008858 22 H 6.283941 4.016379 3.760116 0.972185 5.533234 11 12 13 14 15 11 H 0.000000 12 H 3.058464 0.000000 13 H 2.608689 3.050453 0.000000 14 H 2.503683 3.743016 4.854989 0.000000 15 H 3.083814 2.546611 4.717106 1.769274 0.000000 16 H 2.539529 3.087394 4.613179 1.765822 1.770228 17 H 2.584937 3.073207 2.653010 4.468640 4.318875 18 H 2.994666 2.524000 3.821800 3.810101 3.244155 19 H 3.767154 2.478347 3.272181 5.162285 4.368505 20 H 4.183763 3.631096 2.328467 5.768509 5.325442 21 H 4.188282 2.534127 2.928767 5.231699 4.337704 22 H 5.825548 3.624009 3.973282 7.283961 6.158966 16 17 18 19 20 16 H 0.000000 17 H 3.360805 0.000000 18 H 2.254072 1.770088 0.000000 19 H 3.854409 1.773043 1.762679 0.000000 20 H 5.941483 4.784399 5.497869 4.815123 0.000000 21 H 5.254162 4.680296 4.861890 4.262299 1.636117 22 H 6.460091 4.554771 4.849142 3.273319 3.970329 21 22 21 H 0.000000 22 H 3.402243 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.059085 0.412197 -0.413585 2 6 0 0.759822 -0.216401 0.127460 3 6 0 -0.471415 0.533399 -0.440329 4 6 0 -1.789316 -0.138842 -0.081499 5 8 0 -2.633054 -0.532103 -0.855667 6 6 0 3.323971 -0.019035 0.338525 7 6 0 0.677359 -1.721381 -0.171547 8 7 0 -0.466898 1.942254 -0.013087 9 8 0 -1.961486 -0.209755 1.274199 10 1 0 1.960774 1.501357 -0.360746 11 1 0 2.160588 0.155723 -1.478707 12 1 0 0.741435 -0.083433 1.219998 13 1 0 -0.422086 0.518919 -1.534754 14 1 0 4.207958 0.479986 -0.074585 15 1 0 3.260065 0.246664 1.401013 16 1 0 3.500026 -1.099186 0.276375 17 1 0 0.617340 -1.905524 -1.251679 18 1 0 1.560382 -2.245414 0.207210 19 1 0 -0.198859 -2.182823 0.297711 20 1 0 -1.193098 2.459680 -0.504827 21 1 0 -0.686872 1.996062 0.980323 22 1 0 -2.840065 -0.602548 1.411881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7292659 0.9504201 0.8389729 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3842242416 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.676533174 A.U. after 13 cycles Convg = 0.5155D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003254852 RMS 0.000493528 Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 2.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00229 0.00234 0.00254 0.00642 Eigenvalues --- 0.00740 0.03326 0.03428 0.03522 0.04245 Eigenvalues --- 0.04379 0.04619 0.04717 0.04804 0.05267 Eigenvalues --- 0.05332 0.05355 0.05457 0.05588 0.05900 Eigenvalues --- 0.06836 0.08567 0.12386 0.15618 0.15983 Eigenvalues --- 0.15995 0.16000 0.16004 0.16013 0.16029 Eigenvalues --- 0.16099 0.16665 0.17065 0.17611 0.18947 Eigenvalues --- 0.21984 0.22261 0.25260 0.26530 0.26933 Eigenvalues --- 0.27567 0.27890 0.31344 0.34350 0.34375 Eigenvalues --- 0.34411 0.34504 0.34544 0.34613 0.34619 Eigenvalues --- 0.34706 0.34757 0.35246 0.35884 0.38977 Eigenvalues --- 0.43903 0.44029 0.52854 0.73615 1.02911 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 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.35975 -0.35975 Cosine: 0.923 > 0.500 Length: 1.084 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02909372 RMS(Int)= 0.00096468 Iteration 2 RMS(Cart)= 0.00100511 RMS(Int)= 0.00003109 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00003107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91285 0.00033 -0.00125 0.00141 0.00016 2.91300 R2 2.89786 -0.00007 0.00060 -0.00002 0.00058 2.89844 R3 2.06899 -0.00000 -0.00026 -0.00000 -0.00026 2.06873 R4 2.07918 0.00006 0.00009 0.00014 0.00023 2.07941 R5 2.92787 -0.00014 0.00295 -0.00030 0.00265 2.93052 R6 2.90377 0.00032 -0.00057 0.00080 0.00023 2.90400 R7 2.08012 -0.00012 0.00059 -0.00030 0.00029 2.08041 R8 2.87681 0.00208 -0.00200 0.00411 0.00210 2.87892 R9 2.78209 -0.00034 0.00067 -0.00154 -0.00087 2.78122 R10 2.07044 -0.00012 0.00047 -0.00080 -0.00033 2.07011 R11 2.28796 -0.00025 0.00105 -0.00020 0.00085 2.28881 R12 2.58595 -0.00250 -0.00677 -0.00197 -0.00874 2.57721 R13 2.07105 0.00001 0.00008 -0.00002 0.00007 2.07112 R14 2.07316 0.00010 -0.00001 0.00027 0.00026 2.07342 R15 2.07146 -0.00018 0.00012 -0.00055 -0.00043 2.07103 R16 2.07371 0.00005 0.00001 0.00001 0.00002 2.07373 R17 2.06819 -0.00012 0.00002 -0.00043 -0.00042 2.06777 R18 2.07086 -0.00027 0.00030 -0.00005 0.00025 2.07111 R19 1.92428 0.00029 0.00017 0.00048 0.00065 1.92493 R20 1.92543 0.00029 0.00022 0.00020 0.00042 1.92586 R21 1.83716 0.00325 0.00013 0.00345 0.00358 1.84074 A1 1.99153 0.00046 -0.00076 0.00319 0.00243 1.99396 A2 1.88920 -0.00022 0.00095 -0.00282 -0.00187 1.88734 A3 1.89916 -0.00019 0.00055 0.00001 0.00055 1.89971 A4 1.90725 -0.00008 -0.00025 -0.00135 -0.00160 1.90565 A5 1.91044 -0.00000 -0.00068 0.00205 0.00136 1.91180 A6 1.86178 0.00001 0.00028 -0.00143 -0.00115 1.86063 A7 1.92181 -0.00039 0.00014 -0.00275 -0.00261 1.91919 A8 1.95664 0.00028 -0.00109 0.00446 0.00337 1.96001 A9 1.88936 -0.00001 0.00019 0.00035 0.00052 1.88988 A10 1.93909 0.00006 0.00169 -0.00145 0.00024 1.93933 A11 1.86711 0.00002 -0.00078 -0.00291 -0.00369 1.86342 A12 1.88657 0.00003 -0.00017 0.00210 0.00192 1.88849 A13 1.96912 -0.00015 -0.00543 -0.00685 -0.01227 1.95685 A14 1.93299 -0.00014 -0.00098 -0.00147 -0.00237 1.93061 A15 1.90063 -0.00001 -0.00147 -0.00045 -0.00194 1.89869 A16 1.93567 0.00025 0.00730 0.00703 0.01431 1.94997 A17 1.84273 0.00002 0.00056 0.00006 0.00050 1.84322 A18 1.87800 0.00004 0.00021 0.00203 0.00218 1.88018 A19 2.20932 -0.00104 0.00076 -0.00020 0.00041 2.20973 A20 1.94477 0.00117 -0.00050 0.00081 0.00016 1.94493 A21 2.12817 -0.00015 0.00066 -0.00048 0.00003 2.12820 A22 1.93093 0.00011 -0.00053 0.00037 -0.00016 1.93077 A23 1.93783 0.00009 -0.00039 0.00065 0.00027 1.93809 A24 1.96251 0.00005 0.00041 0.00062 0.00103 1.96354 A25 1.87734 -0.00012 0.00033 -0.00087 -0.00054 1.87680 A26 1.87314 -0.00009 0.00020 -0.00079 -0.00059 1.87255 A27 1.87855 -0.00006 0.00002 -0.00011 -0.00009 1.87846 A28 1.93780 -0.00007 0.00025 0.00016 0.00041 1.93821 A29 1.93726 0.00010 -0.00096 0.00112 0.00016 1.93742 A30 1.95196 0.00018 0.00141 0.00039 0.00180 1.95376 A31 1.88013 -0.00005 0.00042 -0.00003 0.00038 1.88051 A32 1.88294 -0.00006 -0.00112 -0.00136 -0.00248 1.88046 A33 1.87057 -0.00010 -0.00005 -0.00037 -0.00042 1.87016 A34 1.92190 0.00002 -0.00255 0.00142 -0.00114 1.92076 A35 1.91009 0.00008 -0.00108 -0.00014 -0.00124 1.90885 A36 1.86505 -0.00008 -0.00244 -0.00063 -0.00309 1.86197 A37 1.84933 -0.00005 -0.00113 0.00045 -0.00069 1.84864 D1 2.89341 -0.00014 0.00320 -0.02967 -0.02647 2.86694 D2 -1.22149 -0.00015 0.00470 -0.03038 -0.02568 -1.24717 D3 0.85787 0.00005 0.00396 -0.02486 -0.02090 0.83696 D4 0.76599 -0.00018 0.00332 -0.02800 -0.02467 0.74132 D5 2.93428 -0.00019 0.00483 -0.02870 -0.02388 2.91040 D6 -1.26955 0.00001 0.00408 -0.02319 -0.01911 -1.28866 D7 -1.25088 0.00003 0.00220 -0.02481 -0.02261 -1.27349 D8 0.91740 0.00002 0.00370 -0.02551 -0.02181 0.89559 D9 2.99676 0.00022 0.00295 -0.02000 -0.01704 2.97972 D10 -3.11559 0.00007 0.00001 0.01401 0.01402 -3.10156 D11 -1.03244 0.00005 -0.00018 0.01358 0.01341 -1.01903 D12 1.07346 0.00007 -0.00015 0.01434 0.01419 1.08765 D13 -0.99813 0.00003 0.00055 0.01154 0.01209 -0.98604 D14 1.08502 0.00001 0.00036 0.01112 0.01148 1.09650 D15 -3.09227 0.00004 0.00039 0.01188 0.01226 -3.08001 D16 1.03488 -0.00001 0.00035 0.01022 0.01057 1.04545 D17 3.11802 -0.00003 0.00016 0.00980 0.00996 3.12799 D18 -1.05927 -0.00001 0.00019 0.01056 0.01075 -1.04852 D19 3.02031 0.00013 -0.00571 -0.00821 -0.01392 3.00639 D20 -1.08137 0.00024 -0.00091 -0.00524 -0.00614 -1.08751 D21 0.98043 0.00020 -0.00214 -0.00390 -0.00606 0.97436 D22 0.84191 0.00001 -0.00560 -0.01093 -0.01653 0.82538 D23 3.02342 0.00013 -0.00080 -0.00796 -0.00875 3.01467 D24 -1.19797 0.00009 -0.00203 -0.00663 -0.00868 -1.20664 D25 -1.21348 -0.00007 -0.00586 -0.01092 -0.01678 -1.23026 D26 0.96802 0.00004 -0.00106 -0.00795 -0.00900 0.95902 D27 3.02982 0.00000 -0.00229 -0.00662 -0.00892 3.02090 D28 -1.13379 0.00018 -0.00407 0.01131 0.00724 -1.12655 D29 0.95701 0.00013 -0.00402 0.01211 0.00810 0.96510 D30 3.04515 0.00019 -0.00379 0.01267 0.00888 3.05404 D31 1.02485 -0.00009 -0.00344 0.00992 0.00648 1.03133 D32 3.11564 -0.00013 -0.00338 0.01072 0.00734 3.12298 D33 -1.07940 -0.00008 -0.00315 0.01128 0.00813 -1.07127 D34 3.06840 -0.00000 -0.00354 0.00683 0.00330 3.07169 D35 -1.12399 -0.00005 -0.00348 0.00764 0.00416 -1.11983 D36 0.96415 0.00001 -0.00325 0.00819 0.00494 0.96910 D37 -2.14138 0.00002 0.04742 0.05625 0.10363 -2.03774 D38 1.04606 0.00038 0.03196 0.05307 0.08498 1.13104 D39 1.96176 0.00011 0.04708 0.05791 0.10505 2.06682 D40 -1.13399 0.00048 0.03162 0.05473 0.08640 -1.04759 D41 -0.06748 -0.00007 0.04296 0.05198 0.09493 0.02744 D42 3.11995 0.00030 0.02749 0.04880 0.07628 -3.08696 D43 2.98803 0.00010 -0.00670 0.00241 -0.00430 2.98373 D44 -1.24994 0.00006 -0.01184 0.00240 -0.00944 -1.25938 D45 -1.09485 -0.00001 -0.00905 -0.00238 -0.01145 -1.10630 D46 0.95036 -0.00005 -0.01419 -0.00239 -0.01659 0.93377 D47 0.91250 0.00016 -0.00448 0.00256 -0.00191 0.91059 D48 2.95771 0.00013 -0.00963 0.00255 -0.00705 2.95066 D49 3.08764 -0.00001 0.01650 0.00786 0.02436 3.11200 D50 -0.01058 0.00037 0.00185 0.00485 0.00670 -0.00388 Item Value Threshold Converged? Maximum Force 0.003255 0.002500 NO RMS Force 0.000494 0.001667 YES Maximum Displacement 0.154921 0.010000 NO RMS Displacement 0.029104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541496 0.000000 3 C 2.532446 1.550766 0.000000 4 C 3.894802 2.550475 1.523457 0.000000 5 O 4.770761 3.503376 2.447161 1.211186 0.000000 6 C 1.533787 2.582737 3.911342 5.125214 6.055535 7 C 2.556472 1.536732 2.546259 2.911014 3.490412 8 N 2.979450 2.485598 1.471758 2.479293 3.444827 9 O 4.427949 2.985435 2.387372 1.363801 2.252664 10 H 1.094725 2.150632 2.605034 4.091972 5.026450 11 H 1.100377 2.163989 2.864773 4.197646 4.844972 12 H 2.157063 1.100906 2.145187 2.841207 3.954938 13 H 2.718598 2.167739 1.095457 2.102150 2.541986 14 H 2.176685 3.525032 4.688877 6.021192 6.921609 15 H 2.182885 2.841284 4.158255 5.262082 6.315015 16 H 2.200058 2.892589 4.364332 5.391746 6.218026 17 H 2.856036 2.185695 2.795977 3.188040 3.453154 18 H 2.781798 2.182750 3.504216 3.945701 4.555816 19 H 3.516129 2.195773 2.827010 2.590843 3.050051 20 H 3.840521 3.371712 2.057108 2.719025 3.421782 21 H 3.470193 2.779501 2.049283 2.634940 3.726175 22 H 5.336890 3.855086 3.214053 1.880831 2.273502 6 7 8 9 10 6 C 0.000000 7 C 3.209330 0.000000 8 N 4.266348 3.840340 0.000000 9 O 5.403587 3.414921 2.886890 0.000000 10 H 2.157434 3.472977 2.482730 4.586376 0.000000 11 H 2.166152 2.721351 3.516718 4.996248 1.760054 12 H 2.724730 2.151862 2.652624 2.744186 2.555730 13 H 4.221028 2.847673 2.085151 3.281188 2.804296 14 H 1.095989 4.183642 4.878532 6.377271 2.479300 15 H 1.097208 3.625864 4.300579 5.266064 2.526537 16 H 1.095940 2.959610 5.001800 5.677523 3.087684 17 H 3.684542 1.097369 4.189281 4.029346 3.760769 18 H 2.875120 1.094219 4.656104 4.256526 3.818569 19 H 4.156020 1.095985 4.141391 2.875271 4.320319 20 H 5.203758 4.592587 1.018629 3.252821 3.281949 21 H 4.523394 4.121247 1.019119 2.521642 3.019091 22 H 6.301068 4.028552 3.752707 0.974079 5.537101 11 12 13 14 15 11 H 0.000000 12 H 3.058399 0.000000 13 H 2.616955 3.048053 0.000000 14 H 2.508959 3.737267 4.850151 0.000000 15 H 3.085182 2.536660 4.705388 1.769062 0.000000 16 H 2.537934 3.086993 4.627936 1.765280 1.770096 17 H 2.578444 3.074770 2.661303 4.492629 4.336393 18 H 2.989558 2.524273 3.826478 3.844115 3.275586 19 H 3.763167 2.483640 3.274009 5.183842 4.387466 20 H 4.200314 3.623980 2.328470 5.745502 5.292862 21 H 4.208455 2.529070 2.928611 5.218108 4.311815 22 H 5.836899 3.644045 3.970884 7.296638 6.169403 16 17 18 19 20 16 H 0.000000 17 H 3.398661 0.000000 18 H 2.298279 1.770166 0.000000 19 H 3.890514 1.771558 1.762338 0.000000 20 H 5.937712 4.789806 5.497416 4.812394 0.000000 21 H 5.250284 4.681877 4.858825 4.254876 1.634697 22 H 6.492649 4.563765 4.862173 3.285806 3.958269 21 22 21 H 0.000000 22 H 3.389777 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061062 0.373439 -0.431243 2 6 0 0.755482 -0.218109 0.135977 3 6 0 -0.466494 0.528134 -0.459649 4 6 0 -1.784404 -0.135739 -0.081090 5 8 0 -2.582823 -0.640498 -0.839191 6 6 0 3.320889 -0.013350 0.353443 7 6 0 0.649497 -1.732508 -0.102579 8 7 0 -0.442725 1.949153 -0.077271 9 8 0 -2.005188 -0.074612 1.263333 10 1 0 1.964621 1.463853 -0.442125 11 1 0 2.168755 0.056778 -1.479555 12 1 0 0.738458 -0.039035 1.222088 13 1 0 -0.413388 0.475896 -1.552569 14 1 0 4.206221 0.470175 -0.075022 15 1 0 3.245449 0.303899 1.401072 16 1 0 3.504301 -1.093810 0.346252 17 1 0 0.590810 -1.959522 -1.174605 18 1 0 1.521591 -2.255262 0.301767 19 1 0 -0.236587 -2.161891 0.378740 20 1 0 -1.158711 2.460874 -0.590213 21 1 0 -0.672327 2.036918 0.911761 22 1 0 -2.872229 -0.493256 1.411004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7085812 0.9561619 0.8401878 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.5509438472 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.676617371 A.U. after 12 cycles Convg = 0.8062D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001671946 RMS 0.000334974 Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00222 0.00233 0.00293 0.00607 Eigenvalues --- 0.00719 0.03305 0.03415 0.03455 0.04270 Eigenvalues --- 0.04401 0.04630 0.04803 0.04861 0.05264 Eigenvalues --- 0.05328 0.05354 0.05461 0.05677 0.05924 Eigenvalues --- 0.06751 0.08597 0.12405 0.15196 0.15972 Eigenvalues --- 0.15987 0.16000 0.16010 0.16020 0.16038 Eigenvalues --- 0.16089 0.16711 0.17007 0.17659 0.19076 Eigenvalues --- 0.20904 0.22525 0.25222 0.26709 0.26962 Eigenvalues --- 0.27581 0.28009 0.31311 0.34326 0.34362 Eigenvalues --- 0.34415 0.34501 0.34535 0.34614 0.34620 Eigenvalues --- 0.34710 0.34870 0.35258 0.35959 0.36997 Eigenvalues --- 0.43905 0.44049 0.57497 0.70139 1.02784 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 Cosine: 0.445 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.90231 0.51502 -0.71441 0.26409 0.03300 Cosine: 0.528 > 0.500 Length: 1.644 GDIIS step was calculated using 5 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01548831 RMS(Int)= 0.00015316 Iteration 2 RMS(Cart)= 0.00017235 RMS(Int)= 0.00004883 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91300 -0.00003 -0.00065 0.00080 0.00016 2.91316 R2 2.89844 -0.00040 0.00007 -0.00102 -0.00095 2.89749 R3 2.06873 0.00011 -0.00030 0.00033 0.00003 2.06876 R4 2.07941 -0.00008 0.00012 -0.00020 -0.00009 2.07933 R5 2.93052 0.00047 0.00169 0.00050 0.00219 2.93272 R6 2.90400 0.00007 -0.00050 0.00058 0.00008 2.90408 R7 2.08041 -0.00013 0.00017 -0.00036 -0.00020 2.08022 R8 2.87892 0.00167 0.00038 0.00459 0.00497 2.88389 R9 2.78122 -0.00073 0.00032 -0.00227 -0.00195 2.77927 R10 2.07011 -0.00002 0.00061 -0.00076 -0.00015 2.06997 R11 2.28881 -0.00046 0.00006 0.00011 0.00017 2.28898 R12 2.57721 0.00040 -0.00445 0.00087 -0.00358 2.57364 R13 2.07112 -0.00000 0.00011 -0.00008 0.00003 2.07115 R14 2.07342 -0.00001 0.00005 0.00006 0.00011 2.07353 R15 2.07103 0.00011 0.00010 -0.00002 0.00008 2.07111 R16 2.07373 -0.00004 0.00006 -0.00013 -0.00007 2.07366 R17 2.06777 0.00020 0.00006 0.00023 0.00030 2.06807 R18 2.07111 -0.00038 -0.00013 -0.00048 -0.00061 2.07050 R19 1.92493 0.00006 0.00038 -0.00002 0.00037 1.92530 R20 1.92586 0.00009 0.00070 -0.00036 0.00034 1.92620 R21 1.84074 0.00153 0.00149 0.00185 0.00334 1.84408 A1 1.99396 -0.00034 -0.00113 0.00046 -0.00066 1.99330 A2 1.88734 0.00008 0.00126 -0.00047 0.00079 1.88812 A3 1.89971 0.00000 -0.00023 -0.00125 -0.00148 1.89823 A4 1.90565 0.00024 0.00116 0.00070 0.00186 1.90751 A5 1.91180 0.00007 -0.00083 0.00044 -0.00038 1.91142 A6 1.86063 -0.00002 -0.00016 0.00008 -0.00008 1.86055 A7 1.91919 -0.00010 0.00071 -0.00060 0.00012 1.91931 A8 1.96001 -0.00067 -0.00225 0.00014 -0.00211 1.95790 A9 1.88988 0.00016 0.00044 -0.00143 -0.00099 1.88889 A10 1.93933 0.00077 0.00046 0.00260 0.00306 1.94239 A11 1.86342 -0.00013 0.00080 -0.00080 -0.00001 1.86341 A12 1.88849 -0.00002 -0.00002 -0.00006 -0.00009 1.88841 A13 1.95685 0.00023 -0.00231 -0.00140 -0.00372 1.95313 A14 1.93061 -0.00019 0.00095 -0.00114 -0.00018 1.93043 A15 1.89869 -0.00002 -0.00075 0.00007 -0.00068 1.89801 A16 1.94997 -0.00000 0.00077 0.00405 0.00481 1.95479 A17 1.84322 -0.00011 0.00066 -0.00172 -0.00109 1.84214 A18 1.88018 0.00009 0.00074 0.00009 0.00084 1.88102 A19 2.20973 -0.00118 -0.00239 -0.00248 -0.00459 2.20514 A20 1.94493 0.00107 0.00112 0.00291 0.00431 1.94925 A21 2.12820 0.00011 0.00038 -0.00029 0.00037 2.12857 A22 1.93077 0.00013 0.00019 0.00051 0.00070 1.93147 A23 1.93809 0.00002 -0.00036 0.00057 0.00021 1.93831 A24 1.96354 -0.00020 0.00017 -0.00079 -0.00063 1.96291 A25 1.87680 -0.00006 -0.00001 -0.00032 -0.00033 1.87648 A26 1.87255 0.00006 0.00022 -0.00002 0.00020 1.87274 A27 1.87846 0.00005 -0.00021 0.00004 -0.00017 1.87829 A28 1.93821 -0.00009 -0.00050 0.00007 -0.00043 1.93778 A29 1.93742 -0.00017 -0.00077 -0.00004 -0.00081 1.93661 A30 1.95376 0.00021 0.00130 0.00043 0.00174 1.95550 A31 1.88051 0.00004 -0.00005 -0.00016 -0.00021 1.88030 A32 1.88046 0.00000 -0.00013 -0.00034 -0.00047 1.87999 A33 1.87016 0.00001 0.00015 0.00001 0.00015 1.87031 A34 1.92076 0.00009 -0.00261 0.00219 -0.00043 1.92033 A35 1.90885 0.00008 -0.00015 0.00012 -0.00004 1.90881 A36 1.86197 -0.00004 -0.00194 0.00075 -0.00120 1.86076 A37 1.84864 0.00028 -0.00289 0.00355 0.00066 1.84930 D1 2.86694 -0.00002 0.01431 0.00759 0.02189 2.88883 D2 -1.24717 0.00042 0.01382 0.01062 0.02444 -1.22273 D3 0.83696 0.00010 0.01271 0.00969 0.02240 0.85936 D4 0.74132 -0.00015 0.01265 0.00673 0.01937 0.76070 D5 2.91040 0.00029 0.01216 0.00976 0.02192 2.93232 D6 -1.28866 -0.00003 0.01105 0.00883 0.01988 -1.26878 D7 -1.27349 -0.00017 0.01228 0.00754 0.01982 -1.25366 D8 0.89559 0.00027 0.01179 0.01058 0.02237 0.91796 D9 2.97972 -0.00005 0.01068 0.00965 0.02033 3.00005 D10 -3.10156 -0.00010 -0.00156 -0.00293 -0.00449 -3.10606 D11 -1.01903 -0.00007 -0.00168 -0.00263 -0.00431 -1.02333 D12 1.08765 -0.00013 -0.00208 -0.00272 -0.00481 1.08284 D13 -0.98604 -0.00006 0.00016 -0.00271 -0.00256 -0.98860 D14 1.09650 -0.00004 0.00004 -0.00241 -0.00237 1.09412 D15 -3.08001 -0.00009 -0.00037 -0.00251 -0.00287 -3.08288 D16 1.04545 0.00009 0.00016 -0.00197 -0.00181 1.04364 D17 3.12799 0.00012 0.00004 -0.00167 -0.00163 3.12636 D18 -1.04852 0.00006 -0.00037 -0.00176 -0.00213 -1.05065 D19 3.00639 -0.00009 0.00353 -0.00135 0.00219 3.00858 D20 -1.08751 -0.00007 0.00353 0.00205 0.00559 -1.08192 D21 0.97436 -0.00008 0.00457 0.00153 0.00609 0.98046 D22 0.82538 0.00029 0.00558 -0.00295 0.00264 0.82803 D23 3.01467 0.00032 0.00558 0.00046 0.00604 3.02070 D24 -1.20664 0.00030 0.00662 -0.00007 0.00654 -1.20010 D25 -1.23026 -0.00003 0.00489 -0.00382 0.00108 -1.22918 D26 0.95902 -0.00000 0.00489 -0.00041 0.00448 0.96350 D27 3.02090 -0.00002 0.00593 -0.00094 0.00498 3.02588 D28 -1.12655 -0.00003 -0.00402 -0.00384 -0.00786 -1.13441 D29 0.96510 -0.00015 -0.00493 -0.00402 -0.00896 0.95615 D30 3.05404 -0.00011 -0.00440 -0.00375 -0.00815 3.04589 D31 1.03133 -0.00008 -0.00439 -0.00257 -0.00697 1.02436 D32 3.12298 -0.00019 -0.00530 -0.00276 -0.00806 3.11492 D33 -1.07127 -0.00016 -0.00477 -0.00248 -0.00725 -1.07852 D34 3.07169 0.00019 -0.00319 -0.00211 -0.00530 3.06640 D35 -1.11983 0.00007 -0.00410 -0.00229 -0.00639 -1.12622 D36 0.96910 0.00011 -0.00356 -0.00202 -0.00558 0.96352 D37 -2.03774 -0.00013 0.00513 0.02187 0.02697 -2.01077 D38 1.13104 0.00021 0.00690 0.01587 0.02279 1.15383 D39 2.06682 -0.00005 0.00506 0.02133 0.02636 2.09318 D40 -1.04759 0.00028 0.00682 0.01533 0.02218 -1.02540 D41 0.02744 -0.00009 0.00339 0.02015 0.02351 0.05095 D42 -3.08696 0.00025 0.00515 0.01415 0.01933 -3.06763 D43 2.98373 -0.00003 0.00336 0.00711 0.01047 2.99420 D44 -1.25938 0.00003 -0.00063 0.00937 0.00874 -1.25065 D45 -1.10630 0.00013 0.00161 0.00745 0.00906 -1.09724 D46 0.93377 0.00019 -0.00238 0.00970 0.00733 0.94110 D47 0.91059 0.00005 0.00325 0.00763 0.01088 0.92147 D48 2.95066 0.00011 -0.00074 0.00989 0.00915 2.95982 D49 3.11200 -0.00011 0.00418 0.00487 0.00915 3.12115 D50 -0.00388 0.00023 0.00614 -0.00076 0.00528 0.00140 Item Value Threshold Converged? Maximum Force 0.001672 0.002500 YES RMS Force 0.000335 0.001667 YES Maximum Displacement 0.049783 0.010000 NO RMS Displacement 0.015481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541578 0.000000 3 C 2.533572 1.551926 0.000000 4 C 3.896329 2.550418 1.526087 0.000000 5 O 4.762761 3.491528 2.446864 1.211274 0.000000 6 C 1.533287 2.581833 3.914695 5.125712 6.039736 7 C 2.554763 1.536775 2.549926 2.913981 3.472003 8 N 2.976587 2.485567 1.470726 2.484680 3.456944 9 O 4.439661 3.000340 2.391566 1.361910 2.251287 10 H 1.094741 2.151301 2.614358 4.100773 5.034716 11 H 1.100332 2.162933 2.854487 4.192090 4.828470 12 H 2.156321 1.100803 2.146117 2.839655 3.944249 13 H 2.721974 2.168198 1.095379 2.103540 2.539307 14 H 2.176761 3.524777 4.693058 6.023361 6.909244 15 H 2.182641 2.842249 4.169952 5.269223 6.307515 16 H 2.199206 2.888890 4.359954 5.383542 6.186392 17 H 2.857156 2.185393 2.796573 3.187584 3.429478 18 H 2.775021 2.182324 3.506944 3.949977 4.538251 19 H 3.515098 2.196804 2.835780 2.599447 3.035801 20 H 3.842934 3.372579 2.056044 2.720569 3.437801 21 H 3.459759 2.775116 2.048477 2.644008 3.744528 22 H 5.345704 3.864745 3.219570 1.880906 2.273073 6 7 8 9 10 6 C 0.000000 7 C 3.191887 0.000000 8 N 4.276601 3.842258 0.000000 9 O 5.423285 3.440027 2.885884 0.000000 10 H 2.158372 3.474251 2.484530 4.593289 0.000000 11 H 2.165398 2.727269 3.497268 5.002167 1.759978 12 H 2.731783 2.151759 2.654821 2.759580 2.547474 13 H 4.220968 2.848076 2.084819 3.282490 2.824274 14 H 1.096004 4.168676 4.888464 6.395560 2.482018 15 H 1.097265 3.605854 4.325033 5.291828 2.527010 16 H 1.095984 2.934527 5.006006 5.696816 3.088116 17 H 3.666658 1.097333 4.187805 4.047304 3.769331 18 H 2.847533 1.094376 4.656621 4.287094 3.810984 19 H 4.139472 1.095664 4.149745 2.908023 4.322645 20 H 5.217103 4.595104 1.018823 3.237943 3.294010 21 H 4.528301 4.121870 1.019299 2.524421 3.004879 22 H 6.314402 4.044318 3.759928 0.975847 5.545433 11 12 13 14 15 11 H 0.000000 12 H 3.058127 0.000000 13 H 2.605780 3.048598 0.000000 14 H 2.508091 3.742735 4.852415 0.000000 15 H 3.084720 2.545095 4.714105 1.768910 0.000000 16 H 2.537380 3.097108 4.615572 1.765455 1.770067 17 H 2.586718 3.074285 2.658690 4.477535 4.317926 18 H 2.995301 2.526032 3.824964 3.818394 3.241321 19 H 3.768457 2.482937 3.279168 5.169250 4.367671 20 H 4.185324 3.624428 2.331662 5.760737 5.320020 21 H 4.186639 2.525501 2.928961 5.221387 4.330298 22 H 5.840205 3.654209 3.972785 7.309928 6.188881 16 17 18 19 20 16 H 0.000000 17 H 3.368040 0.000000 18 H 2.264951 1.770126 0.000000 19 H 3.865742 1.770964 1.762306 0.000000 20 H 5.942437 4.789924 5.498748 4.820160 0.000000 21 H 5.253516 4.680030 4.857962 4.263480 1.634263 22 H 6.502464 4.573270 4.883688 3.307716 3.954168 21 22 21 H 0.000000 22 H 3.404177 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060692 0.382685 -0.422795 2 6 0 0.754652 -0.211077 0.141270 3 6 0 -0.468320 0.529316 -0.462579 4 6 0 -1.785115 -0.140904 -0.080744 5 8 0 -2.564275 -0.676122 -0.838132 6 6 0 3.320992 -0.021998 0.351054 7 6 0 0.659174 -1.727298 -0.090326 8 7 0 -0.446614 1.952400 -0.091910 9 8 0 -2.026062 -0.051336 1.256686 10 1 0 1.969177 1.473590 -0.419908 11 1 0 2.162100 0.078489 -1.475369 12 1 0 0.733244 -0.027033 1.226367 13 1 0 -0.413271 0.467390 -1.554820 14 1 0 4.208254 0.459407 -0.075842 15 1 0 3.253124 0.283826 1.402651 16 1 0 3.495604 -1.103794 0.330806 17 1 0 0.599748 -1.959035 -1.161263 18 1 0 1.536947 -2.241059 0.313684 19 1 0 -0.221762 -2.162616 0.394368 20 1 0 -1.169253 2.457095 -0.602865 21 1 0 -0.669547 2.047244 0.898179 22 1 0 -2.887819 -0.484983 1.403663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7040925 0.9565509 0.8389057 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4339204712 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.676655154 A.U. after 11 cycles Convg = 0.4452D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001173142 RMS 0.000162414 Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 9.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00225 0.00233 0.00333 0.00551 Eigenvalues --- 0.00693 0.03390 0.03443 0.03724 0.04296 Eigenvalues --- 0.04414 0.04646 0.04859 0.04893 0.05275 Eigenvalues --- 0.05322 0.05427 0.05460 0.05590 0.05921 Eigenvalues --- 0.06730 0.08550 0.12405 0.15713 0.15912 Eigenvalues --- 0.15988 0.16003 0.16017 0.16025 0.16046 Eigenvalues --- 0.16066 0.16824 0.17209 0.17690 0.19066 Eigenvalues --- 0.20916 0.22988 0.24934 0.26807 0.27254 Eigenvalues --- 0.27591 0.28091 0.31733 0.33258 0.34365 Eigenvalues --- 0.34396 0.34461 0.34509 0.34573 0.34619 Eigenvalues --- 0.34663 0.34714 0.34949 0.35515 0.36088 Eigenvalues --- 0.43917 0.44107 0.57942 0.71386 1.02807 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 Cosine: 0.480 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.27011 -0.09354 -0.34123 0.16467 Cosine: 0.763 > 0.500 Length: 1.530 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00737648 RMS(Int)= 0.00005495 Iteration 2 RMS(Cart)= 0.00006784 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91316 0.00017 0.00064 0.00014 0.00079 2.91395 R2 2.89749 -0.00010 -0.00043 -0.00027 -0.00070 2.89680 R3 2.06876 0.00002 0.00008 -0.00002 0.00006 2.06882 R4 2.07933 -0.00000 -0.00002 0.00001 -0.00002 2.07931 R5 2.93272 -0.00010 -0.00029 0.00044 0.00015 2.93286 R6 2.90408 0.00001 0.00032 -0.00061 -0.00028 2.90380 R7 2.08022 0.00002 -0.00027 0.00036 0.00009 2.08031 R8 2.88389 0.00044 0.00263 -0.00035 0.00228 2.88617 R9 2.77927 -0.00049 -0.00099 -0.00151 -0.00250 2.77677 R10 2.06997 -0.00002 -0.00031 0.00020 -0.00011 2.06986 R11 2.28898 -0.00021 -0.00028 -0.00026 -0.00054 2.28843 R12 2.57364 0.00117 0.00059 0.00119 0.00177 2.57541 R13 2.07115 -0.00002 -0.00002 -0.00002 -0.00004 2.07110 R14 2.07353 -0.00000 0.00008 -0.00006 0.00001 2.07355 R15 2.07111 -0.00001 -0.00011 0.00012 0.00001 2.07112 R16 2.07366 -0.00002 -0.00002 -0.00008 -0.00010 2.07356 R17 2.06807 -0.00003 -0.00000 -0.00001 -0.00001 2.06806 R18 2.07050 -0.00016 -0.00026 -0.00014 -0.00040 2.07011 R19 1.92530 -0.00007 0.00014 -0.00035 -0.00022 1.92508 R20 1.92620 -0.00001 0.00007 -0.00019 -0.00012 1.92607 R21 1.84408 -0.00010 0.00147 -0.00098 0.00049 1.84458 A1 1.99330 0.00012 0.00060 -0.00025 0.00035 1.99365 A2 1.88812 -0.00010 -0.00055 -0.00035 -0.00090 1.88722 A3 1.89823 -0.00005 -0.00055 -0.00012 -0.00067 1.89756 A4 1.90751 0.00002 0.00033 0.00046 0.00079 1.90830 A5 1.91142 -0.00001 0.00045 -0.00007 0.00038 1.91180 A6 1.86055 0.00002 -0.00035 0.00037 0.00002 1.86057 A7 1.91931 -0.00015 -0.00049 -0.00026 -0.00075 1.91856 A8 1.95790 -0.00005 0.00052 -0.00108 -0.00055 1.95735 A9 1.88889 0.00004 -0.00026 -0.00009 -0.00035 1.88854 A10 1.94239 0.00018 0.00010 0.00125 0.00134 1.94373 A11 1.86341 -0.00000 -0.00030 0.00041 0.00012 1.86353 A12 1.88841 -0.00001 0.00039 -0.00019 0.00020 1.88861 A13 1.95313 0.00019 -0.00069 -0.00116 -0.00185 1.95128 A14 1.93043 -0.00018 -0.00002 -0.00076 -0.00080 1.92963 A15 1.89801 0.00002 0.00014 0.00066 0.00081 1.89882 A16 1.95479 -0.00002 0.00048 0.00134 0.00183 1.95661 A17 1.84214 -0.00013 -0.00046 -0.00147 -0.00190 1.84024 A18 1.88102 0.00012 0.00052 0.00148 0.00202 1.88303 A19 2.20514 -0.00044 -0.00151 0.00009 -0.00135 2.20379 A20 1.94925 0.00005 0.00142 -0.00192 -0.00042 1.94883 A21 2.12857 0.00038 -0.00020 0.00182 0.00170 2.13027 A22 1.93147 0.00000 0.00040 -0.00023 0.00017 1.93164 A23 1.93831 0.00003 0.00028 0.00001 0.00029 1.93860 A24 1.96291 0.00000 -0.00017 0.00013 -0.00004 1.96287 A25 1.87648 -0.00002 -0.00033 0.00003 -0.00030 1.87617 A26 1.87274 -0.00001 -0.00014 0.00006 -0.00009 1.87266 A27 1.87829 -0.00001 -0.00007 0.00001 -0.00006 1.87823 A28 1.93778 -0.00003 -0.00016 0.00008 -0.00008 1.93770 A29 1.93661 -0.00003 0.00025 -0.00055 -0.00030 1.93631 A30 1.95550 -0.00001 0.00014 -0.00016 -0.00002 1.95547 A31 1.88030 0.00002 -0.00018 0.00032 0.00013 1.88043 A32 1.87999 0.00003 -0.00005 0.00002 -0.00004 1.87995 A33 1.87031 0.00003 -0.00001 0.00035 0.00034 1.87065 A34 1.92033 0.00015 0.00085 0.00100 0.00186 1.92219 A35 1.90881 0.00007 0.00027 0.00045 0.00073 1.90954 A36 1.86076 -0.00003 0.00024 0.00026 0.00052 1.86128 A37 1.84930 0.00009 0.00058 -0.00070 -0.00013 1.84917 D1 2.88883 -0.00006 -0.00022 -0.00117 -0.00140 2.88744 D2 -1.22273 0.00002 -0.00009 -0.00053 -0.00061 -1.22334 D3 0.85936 0.00000 0.00055 -0.00147 -0.00093 0.85843 D4 0.76070 -0.00009 -0.00064 -0.00134 -0.00198 0.75871 D5 2.93232 -0.00001 -0.00051 -0.00069 -0.00120 2.93112 D6 -1.26878 -0.00003 0.00013 -0.00164 -0.00151 -1.27029 D7 -1.25366 -0.00003 0.00036 -0.00153 -0.00117 -1.25484 D8 0.91796 0.00006 0.00050 -0.00088 -0.00039 0.91757 D9 3.00005 0.00003 0.00113 -0.00183 -0.00070 2.99935 D10 -3.10606 0.00002 0.00126 -0.00094 0.00032 -3.10574 D11 -1.02333 0.00001 0.00129 -0.00105 0.00023 -1.02310 D12 1.08284 0.00002 0.00127 -0.00094 0.00034 1.08318 D13 -0.98860 -0.00002 0.00119 -0.00122 -0.00003 -0.98863 D14 1.09412 -0.00003 0.00122 -0.00133 -0.00011 1.09402 D15 -3.08288 -0.00001 0.00121 -0.00122 -0.00000 -3.08289 D16 1.04364 0.00001 0.00122 -0.00055 0.00066 1.04430 D17 3.12636 0.00000 0.00125 -0.00067 0.00058 3.12694 D18 -1.05065 0.00002 0.00124 -0.00055 0.00068 -1.04996 D19 3.00858 0.00003 0.00075 -0.00139 -0.00065 3.00794 D20 -1.08192 0.00000 0.00084 -0.00109 -0.00025 -1.08217 D21 0.98046 0.00006 0.00156 0.00067 0.00223 0.98269 D22 0.82803 0.00008 0.00036 -0.00070 -0.00035 0.82768 D23 3.02070 0.00005 0.00045 -0.00040 0.00005 3.02076 D24 -1.20010 0.00011 0.00117 0.00136 0.00254 -1.19757 D25 -1.22918 -0.00001 0.00001 -0.00140 -0.00139 -1.23058 D26 0.96350 -0.00004 0.00011 -0.00110 -0.00099 0.96250 D27 3.02588 0.00002 0.00082 0.00066 0.00149 3.02736 D28 -1.13441 0.00005 0.00102 -0.00208 -0.00106 -1.13548 D29 0.95615 0.00003 0.00085 -0.00200 -0.00115 0.95500 D30 3.04589 0.00004 0.00110 -0.00204 -0.00094 3.04495 D31 1.02436 -0.00006 0.00084 -0.00229 -0.00145 1.02290 D32 3.11492 -0.00007 0.00067 -0.00220 -0.00154 3.11338 D33 -1.07852 -0.00006 0.00092 -0.00225 -0.00133 -1.07985 D34 3.06640 0.00004 0.00077 -0.00119 -0.00043 3.06597 D35 -1.12622 0.00003 0.00060 -0.00111 -0.00051 -1.12673 D36 0.96352 0.00003 0.00085 -0.00116 -0.00030 0.96321 D37 -2.01077 -0.00015 0.00388 0.01455 0.01844 -1.99233 D38 1.15383 0.00015 0.00654 0.01489 0.02143 1.17527 D39 2.09318 -0.00004 0.00412 0.01542 0.01952 2.11270 D40 -1.02540 0.00026 0.00678 0.01576 0.02252 -1.00289 D41 0.05095 -0.00010 0.00345 0.01384 0.01729 0.06825 D42 -3.06763 0.00020 0.00611 0.01418 0.02029 -3.04734 D43 2.99420 -0.00002 0.00513 0.00332 0.00846 3.00266 D44 -1.25065 0.00006 0.00611 0.00448 0.01060 -1.24005 D45 -1.09724 0.00007 0.00457 0.00222 0.00679 -1.09045 D46 0.94110 0.00016 0.00555 0.00338 0.00892 0.95002 D47 0.92147 -0.00002 0.00465 0.00206 0.00672 0.92819 D48 2.95982 0.00007 0.00563 0.00322 0.00885 2.96867 D49 3.12115 -0.00020 -0.00078 -0.00037 -0.00115 3.11999 D50 0.00140 0.00011 0.00176 -0.00003 0.00174 0.00314 Item Value Threshold Converged? Maximum Force 0.001173 0.002500 YES RMS Force 0.000162 0.001667 YES Maximum Displacement 0.033511 0.010000 NO RMS Displacement 0.007381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541995 0.000000 3 C 2.533309 1.552005 0.000000 4 C 3.896384 2.549884 1.527294 0.000000 5 O 4.756455 3.483353 2.446902 1.210985 0.000000 6 C 1.532918 2.582167 3.914234 5.125485 6.031401 7 C 2.554511 1.536626 2.551038 2.913787 3.457888 8 N 2.974629 2.483871 1.469403 2.486130 3.463947 9 O 4.447868 3.011495 2.393007 1.362848 2.252932 10 H 1.094771 2.151015 2.612227 4.099803 5.031019 11 H 1.100323 2.162792 2.854161 4.191746 4.820875 12 H 2.156460 1.100851 2.146309 2.839482 3.937775 13 H 2.723182 2.168828 1.095323 2.103090 2.537424 14 H 2.176540 3.525155 4.692422 6.023189 6.901835 15 H 2.182530 2.842721 4.169467 5.269074 6.300266 16 H 2.198855 2.889319 4.360163 5.383551 6.175662 17 H 2.857116 2.185163 2.797223 3.186762 3.413967 18 H 2.773762 2.181971 3.507598 3.949947 4.523913 19 H 3.514787 2.196496 2.837654 2.599887 3.020981 20 H 3.844510 3.372399 2.056063 2.720549 3.449277 21 H 3.450961 2.768699 2.047763 2.649887 3.757196 22 H 5.352362 3.873012 3.221268 1.881821 2.275495 6 7 8 9 10 6 C 0.000000 7 C 3.192064 0.000000 8 N 4.273612 3.841273 0.000000 9 O 5.434617 3.459349 2.876806 0.000000 10 H 2.158652 3.473547 2.481239 4.594975 0.000000 11 H 2.165345 2.726143 3.496026 5.010037 1.760006 12 H 2.731642 2.151815 2.652920 2.771626 2.547480 13 H 4.221951 2.848849 2.085113 3.282210 2.823695 14 H 1.095981 4.168814 4.885469 6.405000 2.482537 15 H 1.097273 3.606346 4.321757 5.302681 2.527577 16 H 1.095991 2.934946 5.003499 5.712325 3.088276 17 H 3.667358 1.097279 4.186831 4.063467 3.768440 18 H 2.846939 1.094372 4.654849 4.308448 3.809794 19 H 4.139184 1.095454 4.149636 2.931414 4.321938 20 H 5.216771 4.595998 1.018708 3.218625 3.294037 21 H 4.516773 4.117783 1.019233 2.517914 2.994774 22 H 6.323787 4.059871 3.754411 0.976108 5.546869 11 12 13 14 15 11 H 0.000000 12 H 3.057893 0.000000 13 H 2.606981 3.049191 0.000000 14 H 2.508454 3.742639 4.853454 0.000000 15 H 3.084790 2.545133 4.714953 1.768701 0.000000 16 H 2.537090 3.096943 4.616991 1.765386 1.770043 17 H 2.585821 3.074227 2.659063 4.478261 4.318755 18 H 2.993011 2.526037 3.825421 3.817625 3.241453 19 H 3.767393 2.482771 3.280142 5.168968 4.367653 20 H 4.189244 3.621814 2.336015 5.761064 5.317801 21 H 4.179926 2.517333 2.929845 5.209588 4.317617 22 H 5.846583 3.663069 3.972562 7.317931 6.197924 16 17 18 19 20 16 H 0.000000 17 H 3.369279 0.000000 18 H 2.264505 1.770166 0.000000 19 H 3.865517 1.770727 1.762353 0.000000 20 H 5.942731 4.792248 5.498869 4.820655 0.000000 21 H 5.243075 4.676904 4.851709 4.261958 1.634434 22 H 6.515453 4.586594 4.901614 3.327242 3.939209 21 22 21 H 0.000000 22 H 3.403330 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060989 0.378382 -0.424637 2 6 0 0.754207 -0.210793 0.143645 3 6 0 -0.467684 0.525387 -0.467698 4 6 0 -1.784899 -0.143836 -0.080773 5 8 0 -2.553363 -0.700977 -0.832799 6 6 0 3.320570 -0.018036 0.353918 7 6 0 0.660044 -1.728882 -0.074896 8 7 0 -0.444696 1.949952 -0.108209 9 8 0 -2.039258 -0.020347 1.252421 10 1 0 1.967841 1.469156 -0.432317 11 1 0 2.162994 0.064152 -1.474191 12 1 0 0.732251 -0.017199 1.227117 13 1 0 -0.413433 0.452910 -1.559273 14 1 0 4.207938 0.460058 -0.076406 15 1 0 3.251766 0.297348 1.402635 16 1 0 3.496054 -1.099839 0.343748 17 1 0 0.600786 -1.969760 -1.143768 18 1 0 1.538437 -2.238091 0.333492 19 1 0 -0.220401 -2.160660 0.413371 20 1 0 -1.170821 2.451715 -0.616877 21 1 0 -0.658586 2.052618 0.883026 22 1 0 -2.900348 -0.454817 1.402573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7021394 0.9569441 0.8385027 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4021063848 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -441.676666570 A.U. after 11 cycles Convg = 0.6092D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000421160 RMS 0.000065093 Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 5.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00224 0.00232 0.00343 0.00468 Eigenvalues --- 0.00677 0.03391 0.03446 0.03695 0.04275 Eigenvalues --- 0.04444 0.04649 0.04863 0.04918 0.05275 Eigenvalues --- 0.05322 0.05427 0.05461 0.05474 0.05924 Eigenvalues --- 0.06727 0.08546 0.12412 0.15675 0.15798 Eigenvalues --- 0.15993 0.16001 0.16008 0.16026 0.16041 Eigenvalues --- 0.16079 0.16931 0.17156 0.17703 0.19048 Eigenvalues --- 0.20815 0.23025 0.24140 0.26847 0.27128 Eigenvalues --- 0.27583 0.28375 0.31729 0.32177 0.34366 Eigenvalues --- 0.34420 0.34459 0.34509 0.34554 0.34617 Eigenvalues --- 0.34643 0.34713 0.34984 0.35473 0.36106 Eigenvalues --- 0.43913 0.44062 0.53560 0.72774 1.02812 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 Cosine: 0.468 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.09978 0.00058 -0.07907 -0.11022 0.14228 DIIS coeff's: -0.05334 Cosine: 0.556 > 0.500 Length: 1.778 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00224621 RMS(Int)= 0.00000849 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91395 0.00011 0.00025 0.00030 0.00055 2.91450 R2 2.89680 0.00003 -0.00020 0.00020 0.00000 2.89680 R3 2.06882 -0.00001 0.00007 -0.00011 -0.00004 2.06877 R4 2.07931 -0.00001 -0.00003 0.00001 -0.00002 2.07929 R5 2.93286 -0.00004 -0.00020 0.00005 -0.00016 2.93271 R6 2.90380 0.00006 0.00010 -0.00002 0.00007 2.90388 R7 2.08031 0.00003 -0.00006 0.00017 0.00010 2.08041 R8 2.88617 0.00013 0.00082 -0.00002 0.00081 2.88697 R9 2.77677 -0.00014 -0.00052 -0.00021 -0.00073 2.77604 R10 2.06986 0.00004 -0.00014 0.00026 0.00012 2.06998 R11 2.28843 -0.00003 -0.00008 0.00000 -0.00007 2.28836 R12 2.57541 0.00042 0.00074 -0.00008 0.00066 2.57607 R13 2.07110 0.00000 -0.00002 0.00003 0.00001 2.07111 R14 2.07355 0.00000 0.00001 0.00001 0.00002 2.07356 R15 2.07112 -0.00001 -0.00002 0.00001 -0.00001 2.07111 R16 2.07356 -0.00001 -0.00002 -0.00001 -0.00003 2.07352 R17 2.06806 -0.00003 0.00001 -0.00007 -0.00006 2.06800 R18 2.07011 -0.00001 -0.00010 0.00004 -0.00006 2.07005 R19 1.92508 -0.00003 -0.00005 -0.00006 -0.00011 1.92497 R20 1.92607 -0.00005 -0.00010 -0.00001 -0.00011 1.92597 R21 1.84458 -0.00034 0.00018 -0.00049 -0.00031 1.84427 A1 1.99365 0.00006 0.00020 0.00001 0.00021 1.99386 A2 1.88722 -0.00001 -0.00026 0.00029 0.00003 1.88725 A3 1.89756 -0.00002 -0.00020 0.00003 -0.00016 1.89740 A4 1.90830 -0.00003 0.00008 -0.00003 0.00004 1.90834 A5 1.91180 -0.00001 0.00019 -0.00015 0.00004 1.91184 A6 1.86057 0.00001 -0.00003 -0.00016 -0.00019 1.86038 A7 1.91856 -0.00002 -0.00020 0.00031 0.00011 1.91867 A8 1.95735 -0.00001 0.00018 -0.00044 -0.00026 1.95708 A9 1.88854 0.00001 -0.00022 0.00028 0.00006 1.88860 A10 1.94373 0.00004 0.00026 -0.00008 0.00018 1.94391 A11 1.86353 -0.00002 -0.00008 -0.00003 -0.00012 1.86341 A12 1.88861 0.00001 0.00005 -0.00000 0.00005 1.88866 A13 1.95128 0.00006 0.00009 0.00014 0.00023 1.95151 A14 1.92963 -0.00006 -0.00019 0.00032 0.00011 1.92974 A15 1.89882 -0.00003 0.00018 -0.00067 -0.00049 1.89833 A16 1.95661 0.00004 0.00024 0.00035 0.00060 1.95721 A17 1.84024 -0.00002 -0.00044 -0.00024 -0.00068 1.83957 A18 1.88303 0.00001 0.00011 0.00003 0.00015 1.88318 A19 2.20379 -0.00007 -0.00034 -0.00042 -0.00080 2.20299 A20 1.94883 0.00017 0.00037 0.00042 0.00075 1.94958 A21 2.13027 -0.00010 0.00009 -0.00001 0.00004 2.13031 A22 1.93164 -0.00001 0.00007 -0.00015 -0.00008 1.93155 A23 1.93860 0.00001 0.00014 -0.00005 0.00009 1.93868 A24 1.96287 0.00002 -0.00010 0.00024 0.00014 1.96301 A25 1.87617 0.00000 -0.00008 0.00002 -0.00006 1.87611 A26 1.87266 -0.00001 -0.00004 -0.00004 -0.00008 1.87258 A27 1.87823 -0.00001 0.00001 -0.00003 -0.00002 1.87821 A28 1.93770 -0.00002 0.00002 -0.00023 -0.00021 1.93748 A29 1.93631 -0.00002 0.00007 -0.00029 -0.00023 1.93608 A30 1.95547 0.00004 -0.00010 0.00038 0.00027 1.95575 A31 1.88043 0.00002 -0.00002 0.00010 0.00008 1.88051 A32 1.87995 -0.00001 0.00001 -0.00007 -0.00006 1.87989 A33 1.87065 -0.00000 0.00003 0.00013 0.00016 1.87081 A34 1.92219 0.00005 0.00062 -0.00019 0.00043 1.92262 A35 1.90954 -0.00002 0.00013 -0.00012 0.00001 1.90954 A36 1.86128 -0.00001 0.00033 -0.00040 -0.00008 1.86120 A37 1.84917 0.00012 0.00059 -0.00015 0.00045 1.84962 D1 2.88744 -0.00003 -0.00048 -0.00069 -0.00117 2.88627 D2 -1.22334 -0.00001 -0.00016 -0.00088 -0.00105 -1.22439 D3 0.85843 -0.00000 -0.00014 -0.00097 -0.00112 0.85732 D4 0.75871 -0.00003 -0.00053 -0.00086 -0.00139 0.75733 D5 2.93112 -0.00000 -0.00021 -0.00106 -0.00127 2.92985 D6 -1.27029 0.00000 -0.00019 -0.00115 -0.00133 -1.27162 D7 -1.25484 -0.00002 -0.00025 -0.00085 -0.00109 -1.25593 D8 0.91757 0.00001 0.00007 -0.00105 -0.00097 0.91660 D9 2.99935 0.00001 0.00009 -0.00114 -0.00104 2.99831 D10 -3.10574 0.00000 0.00011 0.00042 0.00053 -3.10521 D11 -1.02310 -0.00000 0.00014 0.00031 0.00045 -1.02265 D12 1.08318 0.00001 0.00018 0.00041 0.00059 1.08377 D13 -0.98863 0.00001 -0.00003 0.00078 0.00074 -0.98788 D14 1.09402 0.00001 -0.00000 0.00067 0.00067 1.09468 D15 -3.08289 0.00001 0.00004 0.00077 0.00081 -3.08208 D16 1.04430 -0.00001 0.00008 0.00048 0.00056 1.04486 D17 3.12694 -0.00001 0.00011 0.00038 0.00049 3.12743 D18 -1.04996 -0.00000 0.00015 0.00048 0.00063 -1.04934 D19 3.00794 -0.00001 0.00022 0.00172 0.00193 3.00987 D20 -1.08217 0.00005 0.00045 0.00252 0.00298 -1.07919 D21 0.98269 0.00001 0.00058 0.00234 0.00292 0.98561 D22 0.82768 -0.00000 -0.00005 0.00212 0.00207 0.82975 D23 3.02076 0.00005 0.00019 0.00293 0.00311 3.02387 D24 -1.19757 0.00002 0.00031 0.00275 0.00306 -1.19451 D25 -1.23058 -0.00002 -0.00021 0.00219 0.00199 -1.22859 D26 0.96250 0.00004 0.00003 0.00300 0.00303 0.96554 D27 3.02736 -0.00000 0.00016 0.00282 0.00298 3.03034 D28 -1.13548 0.00001 0.00024 0.00208 0.00232 -1.13315 D29 0.95500 0.00001 0.00027 0.00185 0.00213 0.95713 D30 3.04495 0.00002 0.00029 0.00207 0.00236 3.04731 D31 1.02290 0.00000 0.00030 0.00210 0.00240 1.02530 D32 3.11338 -0.00001 0.00034 0.00187 0.00220 3.11559 D33 -1.07985 0.00000 0.00035 0.00208 0.00243 -1.07742 D34 3.06597 0.00001 0.00038 0.00200 0.00238 3.06836 D35 -1.12673 -0.00000 0.00041 0.00178 0.00219 -1.12455 D36 0.96321 0.00001 0.00043 0.00199 0.00242 0.96563 D37 -1.99233 0.00001 0.00080 -0.00117 -0.00037 -1.99270 D38 1.17527 0.00001 0.00091 -0.00095 -0.00004 1.17523 D39 2.11270 0.00001 0.00081 -0.00197 -0.00116 2.11154 D40 -1.00289 0.00000 0.00093 -0.00175 -0.00084 -1.00372 D41 0.06825 -0.00001 0.00080 -0.00205 -0.00124 0.06701 D42 -3.04734 -0.00002 0.00092 -0.00183 -0.00092 -3.04825 D43 3.00266 -0.00002 0.00185 0.00241 0.00426 3.00692 D44 -1.24005 -0.00003 0.00268 0.00174 0.00442 -1.23563 D45 -1.09045 0.00004 0.00200 0.00310 0.00511 -1.08535 D46 0.95002 0.00004 0.00283 0.00243 0.00527 0.95529 D47 0.92819 0.00004 0.00169 0.00302 0.00471 0.93290 D48 2.96867 0.00004 0.00252 0.00235 0.00487 2.97353 D49 3.11999 0.00000 -0.00045 0.00027 -0.00020 3.11979 D50 0.00314 -0.00000 -0.00037 0.00048 0.00012 0.00326 Item Value Threshold Converged? Maximum Force 0.000421 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.010474 0.010000 NO RMS Displacement 0.002247 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542285 0.000000 3 C 2.533572 1.551923 0.000000 4 C 3.897318 2.550368 1.527720 0.000000 5 O 4.757416 3.483562 2.446772 1.210948 0.000000 6 C 1.532919 2.582588 3.914381 5.126248 6.032490 7 C 2.554557 1.536666 2.551158 2.915500 3.459318 8 N 2.972996 2.483588 1.469016 2.486668 3.463693 9 O 4.449161 3.012965 2.394260 1.363199 2.253235 10 H 1.094748 2.151274 2.612045 4.099938 5.031000 11 H 1.100312 2.162915 2.854877 4.193565 4.822828 12 H 2.156795 1.100906 2.146187 2.838870 3.936997 13 H 2.724329 2.168437 1.095386 2.102986 2.536310 14 H 2.176487 3.525506 4.692461 6.023900 6.902986 15 H 2.182601 2.843023 4.169229 5.268918 6.300385 16 H 2.198950 2.890110 4.360908 5.385334 6.177915 17 H 2.855795 2.185029 2.798294 3.191116 3.418792 18 H 2.774381 2.181820 3.507558 3.950766 4.524920 19 H 3.515102 2.196703 2.836941 2.600271 3.020137 20 H 3.845040 3.372492 2.055969 2.719180 3.447445 21 H 3.445471 2.766300 2.047385 2.652647 3.760013 22 H 5.353735 3.874448 3.222373 1.882311 2.276244 6 7 8 9 10 6 C 0.000000 7 C 3.192890 0.000000 8 N 4.272014 3.841254 0.000000 9 O 5.435517 3.462531 2.879012 0.000000 10 H 2.158667 3.473511 2.478921 4.595524 0.000000 11 H 2.165367 2.725555 3.494325 5.012086 1.759856 12 H 2.731767 2.151924 2.654015 2.771900 2.548365 13 H 4.222969 2.847123 2.084933 3.282965 2.824947 14 H 1.095987 4.169578 4.883127 6.405643 2.482231 15 H 1.097282 3.607257 4.320500 5.302574 2.527929 16 H 1.095985 2.936381 5.002585 5.714361 3.088324 17 H 3.666499 1.097260 4.186565 4.068739 3.767013 18 H 2.848435 1.094341 4.654504 4.310015 3.810347 19 H 4.140861 1.095424 4.150179 2.935014 4.322185 20 H 5.216833 4.596081 1.018650 3.217404 3.294295 21 H 4.510394 4.117382 1.019177 2.522637 2.987902 22 H 6.324884 4.063427 3.756359 0.975945 5.547334 11 12 13 14 15 11 H 0.000000 12 H 3.058034 0.000000 13 H 2.608550 3.049036 0.000000 14 H 2.508624 3.742755 4.854784 0.000000 15 H 3.084856 2.545188 4.715658 1.768671 0.000000 16 H 2.537010 3.097195 4.618042 1.765333 1.770033 17 H 2.583612 3.074269 2.657861 4.477182 4.318218 18 H 2.993440 2.525099 3.824508 3.819404 3.242537 19 H 3.766572 2.483946 3.276508 5.170433 4.369873 20 H 4.190489 3.621980 2.337758 5.760964 5.317372 21 H 4.175358 2.515581 2.929931 5.202040 4.310972 22 H 5.848838 3.663200 3.973059 7.318785 6.197893 16 17 18 19 20 16 H 0.000000 17 H 3.368974 0.000000 18 H 2.266774 1.770176 0.000000 19 H 3.867890 1.770651 1.762406 0.000000 20 H 5.943269 4.793090 5.498830 4.819949 0.000000 21 H 5.238196 4.676869 4.849724 4.263881 1.634296 22 H 6.517883 4.592802 4.903574 3.331181 3.937601 21 22 21 H 0.000000 22 H 3.408454 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061249 0.378099 -0.424147 2 6 0 0.754032 -0.211737 0.143232 3 6 0 -0.467701 0.524665 -0.467951 4 6 0 -1.785641 -0.143429 -0.079864 5 8 0 -2.554422 -0.700003 -0.831925 6 6 0 3.320537 -0.017312 0.355394 7 6 0 0.660536 -1.729728 -0.076547 8 7 0 -0.443055 1.949420 -0.110915 9 8 0 -2.040256 -0.019289 1.253579 10 1 0 1.967486 1.468793 -0.432379 11 1 0 2.164140 0.063659 -1.473541 12 1 0 0.731515 -0.018943 1.226892 13 1 0 -0.414184 0.450173 -1.559490 14 1 0 4.207784 0.461711 -0.074161 15 1 0 3.250684 0.297849 1.404117 16 1 0 3.497178 -1.098920 0.345206 17 1 0 0.604301 -1.969693 -1.145769 18 1 0 1.537958 -2.238916 0.333868 19 1 0 -0.221178 -2.162103 0.408826 20 1 0 -1.171703 2.450633 -0.616391 21 1 0 -0.651673 2.053605 0.881227 22 1 0 -2.901583 -0.452808 1.404067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7017831 0.9565286 0.8382798 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3474819419 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RB+HF-LYP) = -441.676667712 A.U. after 8 cycles Convg = 0.4894D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000207220 RMS 0.000026966 Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.67D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00224 0.00230 0.00347 0.00434 Eigenvalues --- 0.00683 0.03391 0.03448 0.03662 0.04272 Eigenvalues --- 0.04567 0.04648 0.04871 0.04969 0.05274 Eigenvalues --- 0.05329 0.05439 0.05458 0.05513 0.05932 Eigenvalues --- 0.06740 0.08578 0.12412 0.15649 0.15766 Eigenvalues --- 0.15955 0.15997 0.16012 0.16025 0.16045 Eigenvalues --- 0.16079 0.16837 0.17289 0.17698 0.19318 Eigenvalues --- 0.21520 0.23118 0.24783 0.26868 0.27215 Eigenvalues --- 0.27706 0.28474 0.32334 0.33285 0.34373 Eigenvalues --- 0.34430 0.34493 0.34516 0.34569 0.34615 Eigenvalues --- 0.34678 0.34738 0.35024 0.35428 0.36251 Eigenvalues --- 0.43901 0.44074 0.49973 0.67933 1.02783 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 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07622 -0.00430 -0.11956 0.02978 0.03975 DIIS coeff's: -0.02189 Cosine: 0.750 > 0.500 Length: 1.415 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00090210 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91450 -0.00002 0.00001 -0.00007 -0.00006 2.91444 R2 2.89680 0.00002 0.00002 0.00003 0.00005 2.89685 R3 2.06877 -0.00000 -0.00001 0.00001 -0.00001 2.06877 R4 2.07929 -0.00000 0.00000 -0.00002 -0.00002 2.07927 R5 2.93271 -0.00001 0.00003 -0.00007 -0.00005 2.93266 R6 2.90388 0.00002 -0.00006 0.00011 0.00005 2.90393 R7 2.08041 0.00001 0.00005 -0.00001 0.00005 2.08046 R8 2.88697 -0.00009 -0.00017 -0.00006 -0.00023 2.88674 R9 2.77604 -0.00000 -0.00009 -0.00002 -0.00010 2.77593 R10 2.06998 0.00001 0.00004 0.00001 0.00005 2.07003 R11 2.28836 -0.00001 -0.00000 -0.00004 -0.00004 2.28832 R12 2.57607 0.00009 0.00009 0.00023 0.00032 2.57640 R13 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 R14 2.07356 -0.00000 -0.00001 -0.00000 -0.00001 2.07355 R15 2.07111 -0.00000 0.00001 -0.00001 0.00000 2.07111 R16 2.07352 0.00000 -0.00001 0.00001 0.00000 2.07352 R17 2.06800 -0.00000 -0.00001 0.00001 -0.00000 2.06800 R18 2.07005 0.00001 0.00001 0.00004 0.00005 2.07010 R19 1.92497 0.00001 -0.00004 0.00005 0.00001 1.92498 R20 1.92597 0.00001 -0.00003 0.00003 0.00001 1.92597 R21 1.84427 -0.00021 -0.00020 -0.00015 -0.00035 1.84392 A1 1.99386 -0.00001 -0.00002 -0.00006 -0.00007 1.99379 A2 1.88725 0.00002 -0.00001 0.00018 0.00017 1.88742 A3 1.89740 -0.00000 0.00003 -0.00008 -0.00005 1.89734 A4 1.90834 -0.00001 -0.00001 -0.00008 -0.00009 1.90825 A5 1.91184 0.00000 -0.00002 -0.00000 -0.00002 1.91182 A6 1.86038 0.00000 0.00003 0.00005 0.00008 1.86046 A7 1.91867 0.00001 0.00000 0.00006 0.00007 1.91873 A8 1.95708 -0.00001 -0.00009 -0.00004 -0.00012 1.95696 A9 1.88860 0.00000 0.00003 0.00001 0.00004 1.88864 A10 1.94391 -0.00000 0.00006 -0.00005 0.00001 1.94392 A11 1.86341 -0.00000 0.00002 0.00002 0.00004 1.86345 A12 1.88866 0.00000 -0.00002 -0.00000 -0.00002 1.88863 A13 1.95151 -0.00000 -0.00005 -0.00025 -0.00030 1.95121 A14 1.92974 0.00001 -0.00006 -0.00000 -0.00006 1.92969 A15 1.89833 -0.00001 -0.00000 -0.00010 -0.00010 1.89823 A16 1.95721 -0.00001 0.00014 0.00013 0.00027 1.95748 A17 1.83957 0.00001 -0.00011 0.00018 0.00006 1.83963 A18 1.88318 0.00000 0.00009 0.00006 0.00015 1.88333 A19 2.20299 0.00009 0.00010 0.00042 0.00051 2.20350 A20 1.94958 -0.00003 -0.00021 -0.00006 -0.00028 1.94930 A21 2.13031 -0.00006 0.00015 -0.00036 -0.00022 2.13009 A22 1.93155 -0.00001 -0.00006 -0.00001 -0.00006 1.93149 A23 1.93868 -0.00000 -0.00001 0.00002 0.00001 1.93869 A24 1.96301 -0.00000 0.00004 -0.00005 -0.00000 1.96301 A25 1.87611 0.00001 0.00002 0.00003 0.00004 1.87615 A26 1.87258 0.00000 0.00000 0.00000 0.00000 1.87258 A27 1.87821 0.00000 0.00001 0.00001 0.00001 1.87823 A28 1.93748 -0.00000 0.00001 -0.00004 -0.00003 1.93745 A29 1.93608 -0.00001 -0.00006 -0.00003 -0.00009 1.93599 A30 1.95575 0.00002 -0.00001 0.00019 0.00018 1.95593 A31 1.88051 0.00000 0.00004 -0.00001 0.00003 1.88054 A32 1.87989 -0.00001 -0.00001 -0.00008 -0.00008 1.87981 A33 1.87081 -0.00001 0.00003 -0.00005 -0.00001 1.87079 A34 1.92262 0.00001 0.00005 0.00015 0.00020 1.92282 A35 1.90954 -0.00001 0.00001 -0.00009 -0.00008 1.90946 A36 1.86120 -0.00000 -0.00000 -0.00002 -0.00003 1.86117 A37 1.84962 0.00001 -0.00006 0.00022 0.00016 1.84978 D1 2.88627 0.00000 -0.00057 0.00020 -0.00037 2.88590 D2 -1.22439 -0.00000 -0.00054 0.00015 -0.00039 -1.22478 D3 0.85732 -0.00001 -0.00060 0.00013 -0.00047 0.85685 D4 0.75733 0.00001 -0.00053 0.00021 -0.00032 0.75701 D5 2.92985 0.00001 -0.00051 0.00016 -0.00035 2.92951 D6 -1.27162 0.00000 -0.00057 0.00014 -0.00042 -1.27205 D7 -1.25593 -0.00000 -0.00057 0.00010 -0.00048 -1.25641 D8 0.91660 -0.00000 -0.00055 0.00005 -0.00051 0.91609 D9 2.99831 -0.00001 -0.00061 0.00003 -0.00058 2.99772 D10 -3.10521 -0.00001 0.00003 -0.00054 -0.00051 -3.10573 D11 -1.02265 -0.00000 0.00001 -0.00050 -0.00049 -1.02314 D12 1.08377 -0.00000 0.00004 -0.00050 -0.00047 1.08330 D13 -0.98788 0.00000 -0.00001 -0.00041 -0.00041 -0.98830 D14 1.09468 0.00000 -0.00003 -0.00037 -0.00039 1.09429 D15 -3.08208 0.00000 0.00000 -0.00037 -0.00037 -3.08245 D16 1.04486 -0.00000 0.00001 -0.00039 -0.00038 1.04448 D17 3.12743 -0.00000 -0.00001 -0.00035 -0.00036 3.12707 D18 -1.04934 0.00000 0.00002 -0.00035 -0.00034 -1.04967 D19 3.00987 0.00000 -0.00010 0.00008 -0.00002 3.00984 D20 -1.07919 -0.00001 -0.00000 0.00006 0.00005 -1.07914 D21 0.98561 -0.00000 0.00007 0.00007 0.00014 0.98575 D22 0.82975 0.00001 -0.00004 0.00012 0.00008 0.82983 D23 3.02387 0.00000 0.00006 0.00010 0.00016 3.02403 D24 -1.19451 0.00001 0.00014 0.00011 0.00024 -1.19427 D25 -1.22859 0.00001 -0.00006 0.00014 0.00008 -1.22851 D26 0.96554 -0.00000 0.00004 0.00012 0.00016 0.96569 D27 3.03034 0.00000 0.00012 0.00013 0.00024 3.03058 D28 -1.13315 -0.00000 0.00010 -0.00016 -0.00006 -1.13321 D29 0.95713 -0.00000 0.00012 -0.00022 -0.00010 0.95703 D30 3.04731 -0.00000 0.00011 -0.00016 -0.00005 3.04725 D31 1.02530 0.00000 0.00009 -0.00014 -0.00006 1.02525 D32 3.11559 0.00000 0.00010 -0.00020 -0.00010 3.11549 D33 -1.07742 0.00000 0.00010 -0.00015 -0.00005 -1.07747 D34 3.06836 0.00000 0.00013 -0.00015 -0.00002 3.06834 D35 -1.12455 0.00000 0.00015 -0.00021 -0.00006 -1.12460 D36 0.96563 0.00000 0.00014 -0.00015 -0.00001 0.96562 D37 -1.99270 0.00001 0.00105 0.00184 0.00288 -1.98981 D38 1.17523 0.00000 0.00088 0.00147 0.00235 1.17757 D39 2.11154 0.00001 0.00105 0.00194 0.00299 2.11453 D40 -1.00372 -0.00000 0.00088 0.00157 0.00245 -1.00127 D41 0.06701 0.00001 0.00095 0.00169 0.00264 0.06965 D42 -3.04825 -0.00001 0.00078 0.00132 0.00210 -3.04615 D43 3.00692 0.00001 0.00010 0.00035 0.00046 3.00738 D44 -1.23563 0.00000 0.00013 0.00035 0.00049 -1.23514 D45 -1.08535 -0.00000 0.00010 0.00011 0.00021 -1.08513 D46 0.95529 -0.00000 0.00013 0.00012 0.00024 0.95553 D47 0.93290 0.00001 0.00008 0.00044 0.00052 0.93342 D48 2.97353 0.00000 0.00011 0.00044 0.00055 2.97408 D49 3.11979 0.00000 0.00003 0.00021 0.00025 3.12004 D50 0.00326 -0.00001 -0.00012 -0.00015 -0.00028 0.00299 Item Value Threshold Converged? Maximum Force 0.000207 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.004903 0.010000 YES RMS Displacement 0.000902 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5423 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5329 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5519 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5367 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1009 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5277 -DE/DX = -0.0001 ! ! R9 R(3,8) 1.469 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2109 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3632 -DE/DX = 0.0001 ! ! R13 R(6,14) 1.096 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,16) 1.096 -DE/DX = 0.0 ! ! R16 R(7,17) 1.0973 -DE/DX = 0.0 ! ! R17 R(7,18) 1.0943 -DE/DX = 0.0 ! ! R18 R(7,19) 1.0954 -DE/DX = 0.0 ! ! R19 R(8,20) 1.0187 -DE/DX = 0.0 ! ! R20 R(8,21) 1.0192 -DE/DX = 0.0 ! ! R21 R(9,22) 0.9759 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 114.2399 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.1315 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.7127 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.3401 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.5402 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.5919 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9316 -DE/DX = 0.0 ! ! A8 A(1,2,7) 112.1325 -DE/DX = 0.0 ! ! A9 A(1,2,12) 108.2088 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.378 -DE/DX = 0.0 ! ! A11 A(3,2,12) 106.7654 -DE/DX = 0.0 ! ! A12 A(7,2,12) 108.212 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8134 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.5662 -DE/DX = 0.0 ! ! A15 A(2,3,13) 108.7663 -DE/DX = 0.0 ! ! A16 A(4,3,8) 112.14 -DE/DX = 0.0 ! ! A17 A(4,3,13) 105.3994 -DE/DX = 0.0 ! ! A18 A(8,3,13) 107.8983 -DE/DX = 0.0 ! ! A19 A(3,4,5) 126.222 -DE/DX = 0.0001 ! ! A20 A(3,4,9) 111.7027 -DE/DX = 0.0 ! ! A21 A(5,4,9) 122.0577 -DE/DX = -0.0001 ! ! A22 A(1,6,14) 110.6699 -DE/DX = 0.0 ! ! A23 A(1,6,15) 111.0784 -DE/DX = 0.0 ! ! A24 A(1,6,16) 112.4723 -DE/DX = 0.0 ! ! A25 A(14,6,15) 107.493 -DE/DX = 0.0 ! ! A26 A(14,6,16) 107.2907 -DE/DX = 0.0 ! ! A27 A(15,6,16) 107.6136 -DE/DX = 0.0 ! ! A28 A(2,7,17) 111.0095 -DE/DX = 0.0 ! ! A29 A(2,7,18) 110.9293 -DE/DX = 0.0 ! ! A30 A(2,7,19) 112.0561 -DE/DX = 0.0 ! ! A31 A(17,7,18) 107.7453 -DE/DX = 0.0 ! ! A32 A(17,7,19) 107.7099 -DE/DX = 0.0 ! ! A33 A(18,7,19) 107.1892 -DE/DX = 0.0 ! ! A34 A(3,8,20) 110.1578 -DE/DX = 0.0 ! ! A35 A(3,8,21) 109.4089 -DE/DX = 0.0 ! ! A36 A(20,8,21) 106.6391 -DE/DX = 0.0 ! ! A37 A(4,9,22) 105.9752 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 165.3709 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -70.1524 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 49.1206 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.3916 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 167.8683 -DE/DX = 0.0 ! ! D6 D(10,1,2,12) -72.8587 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -71.9595 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) 52.5173 -DE/DX = 0.0 ! ! D9 D(11,1,2,12) 171.7903 -DE/DX = 0.0 ! ! D10 D(2,1,6,14) -177.9157 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -58.5935 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 62.0956 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) -56.6015 -DE/DX = 0.0 ! ! D14 D(10,1,6,15) 62.7207 -DE/DX = 0.0 ! ! D15 D(10,1,6,16) -176.5902 -DE/DX = 0.0 ! ! D16 D(11,1,6,14) 59.8661 -DE/DX = 0.0 ! ! D17 D(11,1,6,15) 179.1883 -DE/DX = 0.0 ! ! D18 D(11,1,6,16) -60.1226 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 172.4526 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -61.8332 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 56.4715 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 47.541 -DE/DX = 0.0 ! ! D23 D(7,2,3,8) 173.2551 -DE/DX = 0.0 ! ! D24 D(7,2,3,13) -68.4402 -DE/DX = 0.0 ! ! D25 D(12,2,3,4) -70.393 -DE/DX = 0.0 ! ! D26 D(12,2,3,8) 55.3211 -DE/DX = 0.0 ! ! D27 D(12,2,3,13) 173.6258 -DE/DX = 0.0 ! ! D28 D(1,2,7,17) -64.925 -DE/DX = 0.0 ! ! D29 D(1,2,7,18) 54.8394 -DE/DX = 0.0 ! ! D30 D(1,2,7,19) 174.5978 -DE/DX = 0.0 ! ! D31 D(3,2,7,17) 58.7456 -DE/DX = 0.0 ! ! D32 D(3,2,7,18) 178.51 -DE/DX = 0.0 ! ! D33 D(3,2,7,19) -61.7316 -DE/DX = 0.0 ! ! D34 D(12,2,7,17) 175.8039 -DE/DX = 0.0 ! ! D35 D(12,2,7,18) -64.4317 -DE/DX = 0.0 ! ! D36 D(12,2,7,19) 55.3266 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -114.1732 -DE/DX = 0.0 ! ! D38 D(2,3,4,9) 67.3354 -DE/DX = 0.0 ! ! D39 D(8,3,4,5) 120.9824 -DE/DX = 0.0 ! ! D40 D(8,3,4,9) -57.5089 -DE/DX = 0.0 ! ! D41 D(13,3,4,5) 3.8394 -DE/DX = 0.0 ! ! D42 D(13,3,4,9) -174.652 -DE/DX = 0.0 ! ! D43 D(2,3,8,20) 172.284 -DE/DX = 0.0 ! ! D44 D(2,3,8,21) -70.7962 -DE/DX = 0.0 ! ! D45 D(4,3,8,20) -62.1858 -DE/DX = 0.0 ! ! D46 D(4,3,8,21) 54.7339 -DE/DX = 0.0 ! ! D47 D(13,3,8,20) 53.4511 -DE/DX = 0.0 ! ! D48 D(13,3,8,21) 170.3708 -DE/DX = 0.0 ! ! D49 D(3,4,9,22) 178.751 -DE/DX = 0.0 ! ! D50 D(5,4,9,22) 0.187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542285 0.000000 3 C 2.533572 1.551923 0.000000 4 C 3.897318 2.550368 1.527720 0.000000 5 O 4.757416 3.483562 2.446772 1.210948 0.000000 6 C 1.532919 2.582588 3.914381 5.126248 6.032490 7 C 2.554557 1.536666 2.551158 2.915500 3.459318 8 N 2.972996 2.483588 1.469016 2.486668 3.463693 9 O 4.449161 3.012965 2.394260 1.363199 2.253235 10 H 1.094748 2.151274 2.612045 4.099938 5.031000 11 H 1.100312 2.162915 2.854877 4.193565 4.822828 12 H 2.156795 1.100906 2.146187 2.838870 3.936997 13 H 2.724329 2.168437 1.095386 2.102986 2.536310 14 H 2.176487 3.525506 4.692461 6.023900 6.902986 15 H 2.182601 2.843023 4.169229 5.268918 6.300385 16 H 2.198950 2.890110 4.360908 5.385334 6.177915 17 H 2.855795 2.185029 2.798294 3.191116 3.418792 18 H 2.774381 2.181820 3.507558 3.950766 4.524920 19 H 3.515102 2.196703 2.836941 2.600271 3.020137 20 H 3.845040 3.372492 2.055969 2.719180 3.447445 21 H 3.445471 2.766300 2.047385 2.652647 3.760013 22 H 5.353735 3.874448 3.222373 1.882311 2.276244 6 7 8 9 10 6 C 0.000000 7 C 3.192890 0.000000 8 N 4.272014 3.841254 0.000000 9 O 5.435517 3.462531 2.879012 0.000000 10 H 2.158667 3.473511 2.478921 4.595524 0.000000 11 H 2.165367 2.725555 3.494325 5.012086 1.759856 12 H 2.731767 2.151924 2.654015 2.771900 2.548365 13 H 4.222969 2.847123 2.084933 3.282965 2.824947 14 H 1.095987 4.169578 4.883127 6.405643 2.482231 15 H 1.097282 3.607257 4.320500 5.302574 2.527929 16 H 1.095985 2.936381 5.002585 5.714361 3.088324 17 H 3.666499 1.097260 4.186565 4.068739 3.767013 18 H 2.848435 1.094341 4.654504 4.310015 3.810347 19 H 4.140861 1.095424 4.150179 2.935014 4.322185 20 H 5.216833 4.596081 1.018650 3.217404 3.294295 21 H 4.510394 4.117382 1.019177 2.522637 2.987902 22 H 6.324884 4.063427 3.756359 0.975945 5.547334 11 12 13 14 15 11 H 0.000000 12 H 3.058034 0.000000 13 H 2.608550 3.049036 0.000000 14 H 2.508624 3.742755 4.854784 0.000000 15 H 3.084856 2.545188 4.715658 1.768671 0.000000 16 H 2.537010 3.097195 4.618042 1.765333 1.770033 17 H 2.583612 3.074269 2.657861 4.477182 4.318218 18 H 2.993440 2.525099 3.824508 3.819404 3.242537 19 H 3.766572 2.483946 3.276508 5.170433 4.369873 20 H 4.190489 3.621980 2.337758 5.760964 5.317372 21 H 4.175358 2.515581 2.929931 5.202040 4.310972 22 H 5.848838 3.663200 3.973059 7.318785 6.197893 16 17 18 19 20 16 H 0.000000 17 H 3.368974 0.000000 18 H 2.266774 1.770176 0.000000 19 H 3.867890 1.770651 1.762406 0.000000 20 H 5.943269 4.793090 5.498830 4.819949 0.000000 21 H 5.238196 4.676869 4.849724 4.263881 1.634296 22 H 6.517883 4.592802 4.903574 3.331181 3.937601 21 22 21 H 0.000000 22 H 3.408454 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061249 0.378099 -0.424147 2 6 0 0.754032 -0.211737 0.143232 3 6 0 -0.467701 0.524665 -0.467951 4 6 0 -1.785641 -0.143429 -0.079864 5 8 0 -2.554422 -0.700003 -0.831925 6 6 0 3.320537 -0.017312 0.355394 7 6 0 0.660536 -1.729728 -0.076547 8 7 0 -0.443055 1.949420 -0.110915 9 8 0 -2.040256 -0.019289 1.253579 10 1 0 1.967486 1.468793 -0.432379 11 1 0 2.164140 0.063659 -1.473541 12 1 0 0.731515 -0.018943 1.226892 13 1 0 -0.414184 0.450173 -1.559490 14 1 0 4.207784 0.461711 -0.074161 15 1 0 3.250684 0.297849 1.404117 16 1 0 3.497178 -1.098920 0.345206 17 1 0 0.604301 -1.969693 -1.145769 18 1 0 1.537958 -2.238916 0.333868 19 1 0 -0.221178 -2.162103 0.408826 20 1 0 -1.171703 2.450633 -0.616391 21 1 0 -0.651673 2.053605 0.881227 22 1 0 -2.901583 -0.452808 1.404067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7017831 0.9565286 0.8382798 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19917 -19.14088 -14.32589 -10.31664 -10.22717 Alpha occ. eigenvalues -- -10.19310 -10.17477 -10.17317 -10.17101 -1.10548 Alpha occ. eigenvalues -- -1.01502 -0.89785 -0.79936 -0.73196 -0.69087 Alpha occ. eigenvalues -- -0.64380 -0.60043 -0.56774 -0.49525 -0.49021 Alpha occ. eigenvalues -- -0.47676 -0.46685 -0.45510 -0.42513 -0.41996 Alpha occ. eigenvalues -- -0.40299 -0.38813 -0.37893 -0.36909 -0.35510 Alpha occ. eigenvalues -- -0.32966 -0.32423 -0.32126 -0.31667 -0.29062 Alpha occ. eigenvalues -- -0.23805 Alpha virt. eigenvalues -- 0.00552 0.06106 0.09790 0.10000 0.11178 Alpha virt. eigenvalues -- 0.14338 0.14889 0.15979 0.16373 0.17102 Alpha virt. eigenvalues -- 0.17905 0.18304 0.20487 0.21181 0.22003 Alpha virt. eigenvalues -- 0.24041 0.25037 0.26054 0.26368 0.29501 Alpha virt. eigenvalues -- 0.33965 0.37730 0.50440 0.51752 0.52528 Alpha virt. eigenvalues -- 0.53494 0.54711 0.57049 0.61435 0.62413 Alpha virt. eigenvalues -- 0.63772 0.65037 0.66119 0.66357 0.70271 Alpha virt. eigenvalues -- 0.72994 0.73582 0.75854 0.79534 0.80736 Alpha virt. eigenvalues -- 0.82275 0.83305 0.85023 0.87183 0.87822 Alpha virt. eigenvalues -- 0.89689 0.90248 0.91082 0.91579 0.93186 Alpha virt. eigenvalues -- 0.93199 0.94147 0.96636 0.96863 0.97880 Alpha virt. eigenvalues -- 0.98777 1.00468 1.01912 1.03737 1.07223 Alpha virt. eigenvalues -- 1.09052 1.12773 1.16672 1.27265 1.30147 Alpha virt. eigenvalues -- 1.33901 1.38091 1.40513 1.42955 1.50893 Alpha virt. eigenvalues -- 1.52189 1.57972 1.60168 1.65002 1.67643 Alpha virt. eigenvalues -- 1.71248 1.75879 1.76919 1.78079 1.81329 Alpha virt. eigenvalues -- 1.82417 1.84072 1.85673 1.89062 1.91836 Alpha virt. eigenvalues -- 1.94841 1.96693 1.98543 2.00547 2.02114 Alpha virt. eigenvalues -- 2.05703 2.10034 2.10805 2.12191 2.20954 Alpha virt. eigenvalues -- 2.22643 2.25739 2.29266 2.31228 2.35264 Alpha virt. eigenvalues -- 2.37445 2.38232 2.44603 2.46798 2.49480 Alpha virt. eigenvalues -- 2.50393 2.52526 2.63840 2.66744 2.68086 Alpha virt. eigenvalues -- 2.74957 2.81377 2.83522 2.86663 2.98468 Alpha virt. eigenvalues -- 3.08766 3.80665 3.84427 4.13407 4.17119 Alpha virt. eigenvalues -- 4.26640 4.35738 4.45524 4.52904 4.67717 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.254856 2 C -0.069080 3 C -0.045439 4 C 0.555432 5 O -0.467479 6 C -0.450247 7 C -0.467601 8 N -0.712421 9 O -0.576600 10 H 0.168762 11 H 0.124005 12 H 0.128568 13 H 0.158833 14 H 0.144453 15 H 0.141105 16 H 0.142756 17 H 0.150126 18 H 0.151596 19 H 0.151532 20 H 0.307055 21 H 0.311136 22 H 0.408362 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037911 2 C 0.059489 3 C 0.113395 4 C 0.555432 5 O -0.467479 6 C -0.021933 7 C -0.014347 8 N -0.094230 9 O -0.168238 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1486.9561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2644 Y= 0.5101 Z= 1.4762 Tot= 1.5841 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H13N1O2\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_isoleucine_3697\\0,1\C,1.26086887 46,-1.726170002,0.0464232489\C,0.7422937399,-0.2742681226,0.0876919137 \C,-0.7974863825,-0.2567655425,-0.1052727468\C,-1.3809991577,1.1383254 949,0.1118957435\O,-2.1312176663,1.4694291069,1.0029268634\C,2.7790209 306,-1.8475116922,-0.127735115\C,1.153309952,0.4508175024,1.3786832968 \N,-1.1595131121,-0.8102605882,-1.4169848997\O,-0.9816101216,2.0084555 409,-0.8585025207\H,0.758916538,-2.2439328511,-0.7772504888\H,0.954596 4033,-2.2368418254,0.9716786087\H,1.1754720594,0.2701289961,-0.7655271 822\H,-1.2562659255,-0.8869776331,0.6642887306\H,3.0787931527,-2.90007 22877,-0.1863833911\H,3.1105543399,-1.358139584,-1.0521956304\H,3.3333 878555,-1.3967458926,0.7033302497\H,0.6838388714,-0.0115199576,2.25607 80163\H,2.2376447463,0.41132211,1.5209499089\H,0.8667987717,1.50803019 63,1.3657424871\H,-2.1703899935,-0.9144332585,-1.4871613946\H,-0.88196 1262,-0.1571185252,-2.1484853766\H,-1.4142192113,2.8584816196,-0.65168 30276\\Version=IA64L-G03RevC.02\State=1-A\HF=-441.6766677\RMSD=4.894e- 09\RMSF=5.391e-05\Dipole=0.1222536,0.2979278,-0.53357\PG=C01 [X(C6H13N 1O2)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 7 minutes 56.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:33:03 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21306.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23102. 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_isoleucine_3697 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.2608688746,-1.726170002,0.0464232489 C,0,0.7422937399,-0.2742681226,0.0876919137 C,0,-0.7974863825,-0.2567655425,-0.1052727468 C,0,-1.3809991577,1.1383254949,0.1118957435 O,0,-2.1312176663,1.4694291069,1.0029268634 C,0,2.7790209306,-1.8475116922,-0.127735115 C,0,1.153309952,0.4508175024,1.3786832968 N,0,-1.1595131121,-0.8102605882,-1.4169848997 O,0,-0.9816101216,2.0084555409,-0.8585025207 H,0,0.758916538,-2.2439328511,-0.7772504888 H,0,0.9545964033,-2.2368418254,0.9716786087 H,0,1.1754720594,0.2701289961,-0.7655271822 H,0,-1.2562659255,-0.8869776331,0.6642887306 H,0,3.0787931527,-2.9000722877,-0.1863833911 H,0,3.1105543399,-1.358139584,-1.0521956304 H,0,3.3333878555,-1.3967458926,0.7033302497 H,0,0.6838388714,-0.0115199576,2.2560780163 H,0,2.2376447463,0.41132211,1.5209499089 H,0,0.8667987717,1.5080301963,1.3657424871 H,0,-2.1703899935,-0.9144332585,-1.4871613946 H,0,-0.881961262,-0.1571185252,-2.1484853766 H,0,-1.4142192113,2.8584816196,-0.6516830276 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542285 0.000000 3 C 2.533572 1.551923 0.000000 4 C 3.897318 2.550368 1.527720 0.000000 5 O 4.757416 3.483562 2.446772 1.210948 0.000000 6 C 1.532919 2.582588 3.914381 5.126248 6.032490 7 C 2.554557 1.536666 2.551158 2.915500 3.459318 8 N 2.972996 2.483588 1.469016 2.486668 3.463693 9 O 4.449161 3.012965 2.394260 1.363199 2.253235 10 H 1.094748 2.151274 2.612045 4.099938 5.031000 11 H 1.100312 2.162915 2.854877 4.193565 4.822828 12 H 2.156795 1.100906 2.146187 2.838870 3.936997 13 H 2.724329 2.168437 1.095386 2.102986 2.536310 14 H 2.176487 3.525506 4.692461 6.023900 6.902986 15 H 2.182601 2.843023 4.169229 5.268918 6.300385 16 H 2.198950 2.890110 4.360908 5.385334 6.177915 17 H 2.855795 2.185029 2.798294 3.191116 3.418792 18 H 2.774381 2.181820 3.507558 3.950766 4.524920 19 H 3.515102 2.196703 2.836941 2.600271 3.020137 20 H 3.845040 3.372492 2.055969 2.719180 3.447445 21 H 3.445471 2.766300 2.047385 2.652647 3.760013 22 H 5.353735 3.874448 3.222373 1.882311 2.276244 6 7 8 9 10 6 C 0.000000 7 C 3.192890 0.000000 8 N 4.272014 3.841254 0.000000 9 O 5.435517 3.462531 2.879012 0.000000 10 H 2.158667 3.473511 2.478921 4.595524 0.000000 11 H 2.165367 2.725555 3.494325 5.012086 1.759856 12 H 2.731767 2.151924 2.654015 2.771900 2.548365 13 H 4.222969 2.847123 2.084933 3.282965 2.824947 14 H 1.095987 4.169578 4.883127 6.405643 2.482231 15 H 1.097282 3.607257 4.320500 5.302574 2.527929 16 H 1.095985 2.936381 5.002585 5.714361 3.088324 17 H 3.666499 1.097260 4.186565 4.068739 3.767013 18 H 2.848435 1.094341 4.654504 4.310015 3.810347 19 H 4.140861 1.095424 4.150179 2.935014 4.322185 20 H 5.216833 4.596081 1.018650 3.217404 3.294295 21 H 4.510394 4.117382 1.019177 2.522637 2.987902 22 H 6.324884 4.063427 3.756359 0.975945 5.547334 11 12 13 14 15 11 H 0.000000 12 H 3.058034 0.000000 13 H 2.608550 3.049036 0.000000 14 H 2.508624 3.742755 4.854784 0.000000 15 H 3.084856 2.545188 4.715658 1.768671 0.000000 16 H 2.537010 3.097195 4.618042 1.765333 1.770033 17 H 2.583612 3.074269 2.657861 4.477182 4.318218 18 H 2.993440 2.525099 3.824508 3.819404 3.242537 19 H 3.766572 2.483946 3.276508 5.170433 4.369873 20 H 4.190489 3.621980 2.337758 5.760964 5.317372 21 H 4.175358 2.515581 2.929931 5.202040 4.310972 22 H 5.848838 3.663200 3.973059 7.318785 6.197893 16 17 18 19 20 16 H 0.000000 17 H 3.368974 0.000000 18 H 2.266774 1.770176 0.000000 19 H 3.867890 1.770651 1.762406 0.000000 20 H 5.943269 4.793090 5.498830 4.819949 0.000000 21 H 5.238196 4.676869 4.849724 4.263881 1.634296 22 H 6.517883 4.592802 4.903574 3.331181 3.937601 21 22 21 H 0.000000 22 H 3.408454 0.000000 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061249 0.378099 -0.424147 2 6 0 0.754032 -0.211737 0.143232 3 6 0 -0.467701 0.524665 -0.467951 4 6 0 -1.785641 -0.143429 -0.079864 5 8 0 -2.554422 -0.700003 -0.831925 6 6 0 3.320537 -0.017312 0.355394 7 6 0 0.660536 -1.729728 -0.076547 8 7 0 -0.443055 1.949420 -0.110915 9 8 0 -2.040256 -0.019289 1.253579 10 1 0 1.967486 1.468793 -0.432379 11 1 0 2.164140 0.063659 -1.473541 12 1 0 0.731515 -0.018943 1.226892 13 1 0 -0.414184 0.450173 -1.559490 14 1 0 4.207784 0.461711 -0.074161 15 1 0 3.250684 0.297849 1.404117 16 1 0 3.497178 -1.098920 0.345206 17 1 0 0.604301 -1.969693 -1.145769 18 1 0 1.537958 -2.238916 0.333868 19 1 0 -0.221178 -2.162103 0.408826 20 1 0 -1.171703 2.450633 -0.616391 21 1 0 -0.651673 2.053605 0.881227 22 1 0 -2.901583 -0.452808 1.404067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7017831 0.9565286 0.8382798 146 basis functions, 213 primitive gaussians, 146 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3474819419 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -438.815223308 A.U. after 11 cycles Convg = 0.9399D-08 -V/T = 2.0086 S**2 = 0.0000 NROrb= 146 NOA= 36 NOB= 36 NVA= 110 NVB= 110 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 = 181.3130 Anisotropy = 23.2838 XX= 191.2853 YX= 8.8059 ZX= -5.3025 XY= 6.7860 YY= 169.4364 ZY= -4.9680 XZ= -4.3691 YZ= -6.3226 ZZ= 183.2173 Eigenvalues: 165.9765 181.1269 196.8355 2 C Isotropic = 169.1239 Anisotropy = 21.3573 XX= 181.8549 YX= -8.0042 ZX= 4.5849 XY= -0.0192 YY= 162.8008 ZY= -1.2073 XZ= 1.7810 YZ= -5.3092 ZZ= 162.7159 Eigenvalues: 159.4832 164.5263 183.3620 3 C Isotropic = 148.3977 Anisotropy = 18.3730 XX= 159.6652 YX= 0.7823 ZX= -5.9346 XY= 3.1083 YY= 150.4598 ZY= -1.8274 XZ= -1.1153 YZ= -2.2758 ZZ= 135.0680 Eigenvalues: 134.3776 150.1691 160.6463 4 C Isotropic = 48.5430 Anisotropy = 95.7072 XX= 55.6182 YX= -23.3191 ZX= 36.4351 XY= -18.2588 YY= 101.7810 ZY= -3.2980 XZ= 70.8502 YZ= 13.1918 ZZ= -11.7702 Eigenvalues: -42.8733 76.1545 112.3478 5 O Isotropic = -78.1975 Anisotropy = 539.8093 XX= -117.8435 YX= -215.8670 ZX= -3.0261 XY= -201.4409 YY= 152.0414 ZY= -104.2654 XZ= -0.2339 YZ= -110.7299 ZZ= -268.7903 Eigenvalues: -316.5907 -199.6771 281.6754 6 C Isotropic = 192.1001 Anisotropy = 21.2030 XX= 201.5729 YX= -0.6749 ZX= 5.4934 XY= -3.6013 YY= 180.0024 ZY= -2.2413 XZ= 8.4336 YZ= -1.9624 ZZ= 194.7250 Eigenvalues: 179.6367 190.4281 206.2354 7 C Isotropic = 189.5562 Anisotropy = 22.8069 XX= 180.7758 YX= 1.5380 ZX= -2.3967 XY= 2.2342 YY= 203.5073 ZY= 3.5658 XZ= -4.8995 YZ= 6.3687 ZZ= 184.3856 Eigenvalues: 177.7842 186.1236 204.7608 8 N Isotropic = 239.4048 Anisotropy = 29.6380 XX= 213.3966 YX= -3.7439 ZX= 1.1216 XY= -9.3388 YY= 257.2622 ZY= -1.7406 XZ= 5.9972 YZ= 9.3761 ZZ= 247.5557 Eigenvalues: 211.9725 247.0785 259.1635 9 O Isotropic = 167.6108 Anisotropy = 174.3258 XX= 74.1528 YX= -69.5835 ZX= 14.1172 XY= -86.2162 YY= 153.6836 ZY= 9.2355 XZ= -100.1818 YZ= -41.5939 ZZ= 274.9960 Eigenvalues: 18.4963 200.5081 283.8280 10 H Isotropic = 29.1103 Anisotropy = 8.0611 XX= 31.0495 YX= -0.0785 ZX= 0.0214 XY= -0.4199 YY= 34.2213 ZY= -1.2638 XZ= 0.4358 YZ= -2.1904 ZZ= 22.0602 Eigenvalues: 21.8156 31.0310 34.4844 11 H Isotropic = 31.1701 Anisotropy = 8.9595 XX= 30.9993 YX= 0.2060 ZX= -1.9111 XY= -0.0260 YY= 25.9498 ZY= 0.0413 XZ= -1.8285 YZ= 0.7720 ZZ= 36.5611 Eigenvalues: 25.9287 30.4385 37.1431 12 H Isotropic = 30.5605 Anisotropy = 5.9953 XX= 30.0212 YX= -0.3091 ZX= -0.5718 XY= -1.3747 YY= 27.4948 ZY= 1.1305 XZ= -0.7152 YZ= 1.5121 ZZ= 34.1656 Eigenvalues: 27.0686 30.0556 34.5574 13 H Isotropic = 29.3561 Anisotropy = 5.6156 XX= 27.9444 YX= 0.3193 ZX= 0.7937 XY= -0.0263 YY= 27.5075 ZY= 0.4164 XZ= 2.0368 YZ= 0.9591 ZZ= 32.6165 Eigenvalues: 27.4061 27.5623 33.0998 14 H Isotropic = 30.7804 Anisotropy = 12.6721 XX= 37.9163 YX= 3.7191 ZX= -2.0222 XY= 2.8694 YY= 27.1858 ZY= -1.4060 XZ= -1.5648 YZ= -1.5868 ZZ= 27.2393 Eigenvalues: 25.5709 27.5419 39.2285 15 H Isotropic = 31.1884 Anisotropy = 10.5582 XX= 30.2567 YX= 0.3057 ZX= 3.4152 XY= 0.2902 YY= 26.9139 ZY= 2.2296 XZ= 2.7270 YZ= 2.9587 ZZ= 36.3946 Eigenvalues: 26.1812 29.1567 38.2272 16 H Isotropic = 30.7026 Anisotropy = 9.1573 XX= 32.1139 YX= -3.4087 ZX= 1.6706 XY= -2.8145 YY= 34.5184 ZY= -0.2260 XZ= 1.2807 YZ= -0.9533 ZZ= 25.4754 Eigenvalues: 25.1616 30.1387 36.8074 17 H Isotropic = 31.3087 Anisotropy = 10.1696 XX= 28.1096 YX= 0.4572 ZX= 0.5351 XY= -0.6344 YY= 31.6139 ZY= 5.4692 XZ= 0.7406 YZ= 4.5205 ZZ= 34.2027 Eigenvalues: 27.4283 28.4094 38.0885 18 H Isotropic = 30.4720 Anisotropy = 10.3822 XX= 32.3495 YX= -2.5727 ZX= 2.8569 XY= -4.0216 YY= 33.6925 ZY= -2.4154 XZ= 2.3954 YZ= -2.2667 ZZ= 25.3739 Eigenvalues: 24.3165 29.7060 37.3935 19 H Isotropic = 31.1053 Anisotropy = 9.3633 XX= 32.7483 YX= 2.8152 ZX= -3.1886 XY= 2.4668 YY= 33.5769 ZY= -2.6266 XZ= -3.2360 YZ= -2.2371 ZZ= 26.9907 Eigenvalues: 25.3664 30.6020 37.3475 20 H Isotropic = 31.2054 Anisotropy = 16.5426 XX= 29.5495 YX= -6.5576 ZX= 5.0342 XY= -6.5410 YY= 34.9403 ZY= -4.6036 XZ= 4.6823 YZ= -3.6454 ZZ= 29.1263 Eigenvalues: 24.0195 27.3628 42.2338 21 H Isotropic = 31.5567 Anisotropy = 12.7446 XX= 26.1237 YX= -1.8515 ZX= -2.4037 XY= -1.1857 YY= 30.8168 ZY= 4.5865 XZ= -2.7271 YZ= 3.0491 ZZ= 37.7298 Eigenvalues: 25.4627 29.1543 40.0532 22 H Isotropic = 27.0204 Anisotropy = 13.1293 XX= 31.1142 YX= 1.3716 ZX= -4.9996 XY= 0.7790 YY= 25.4376 ZY= -2.7373 XZ= -7.8154 YZ= -4.2515 ZZ= 24.5095 Eigenvalues: 19.5218 25.7662 35.7733 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16306 -19.10930 -14.30336 -10.30387 -10.21540 Alpha occ. eigenvalues -- -10.18148 -10.16298 -10.16035 -10.15816 -1.14505 Alpha occ. eigenvalues -- -1.05326 -0.92494 -0.82530 -0.75517 -0.71107 Alpha occ. eigenvalues -- -0.66205 -0.61510 -0.58213 -0.50805 -0.50425 Alpha occ. eigenvalues -- -0.48634 -0.47535 -0.46659 -0.43682 -0.43097 Alpha occ. eigenvalues -- -0.40298 -0.39528 -0.38662 -0.37915 -0.36324 Alpha occ. eigenvalues -- -0.33788 -0.32747 -0.32565 -0.31907 -0.29374 Alpha occ. eigenvalues -- -0.23376 Alpha virt. eigenvalues -- 0.01877 0.10022 0.13350 0.14286 0.14730 Alpha virt. eigenvalues -- 0.17646 0.18501 0.19477 0.19830 0.20228 Alpha virt. eigenvalues -- 0.21257 0.21677 0.23741 0.24313 0.25315 Alpha virt. eigenvalues -- 0.27215 0.28348 0.28972 0.29878 0.32809 Alpha virt. eigenvalues -- 0.37511 0.44620 0.65485 0.67741 0.70288 Alpha virt. eigenvalues -- 0.70862 0.72997 0.75890 0.77028 0.79387 Alpha virt. eigenvalues -- 0.80074 0.81787 0.83120 0.85653 0.87585 Alpha virt. eigenvalues -- 0.89485 0.94736 0.96862 0.97841 1.00704 Alpha virt. eigenvalues -- 1.03236 1.04698 1.07151 1.08955 1.09395 Alpha virt. eigenvalues -- 1.10536 1.11572 1.14167 1.14713 1.16353 Alpha virt. eigenvalues -- 1.18092 1.20385 1.25024 1.27570 1.36784 Alpha virt. eigenvalues -- 1.39623 1.46336 1.48245 1.56089 1.59977 Alpha virt. eigenvalues -- 1.62826 1.66491 1.71223 1.77374 1.84638 Alpha virt. eigenvalues -- 1.96077 1.97751 1.98988 2.01141 2.02403 Alpha virt. eigenvalues -- 2.04430 2.05933 2.07083 2.07579 2.08239 Alpha virt. eigenvalues -- 2.10597 2.12383 2.20464 2.22907 2.24756 Alpha virt. eigenvalues -- 2.27256 2.28730 2.31476 2.36122 2.37928 Alpha virt. eigenvalues -- 2.41323 2.42676 2.48718 2.49414 2.50301 Alpha virt. eigenvalues -- 2.53975 2.57112 2.60571 2.62359 2.65496 Alpha virt. eigenvalues -- 2.68197 2.69338 2.69692 2.72409 2.74291 Alpha virt. eigenvalues -- 2.75331 2.76809 2.77601 2.91869 2.94642 Alpha virt. eigenvalues -- 2.96062 3.07245 3.07680 3.19253 3.42432 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.289163 2 C -0.239687 3 C -0.119666 4 C 0.642219 5 O -0.497755 6 C -0.411880 7 C -0.380577 8 N -0.474256 9 O -0.478496 10 H 0.184162 11 H 0.142785 12 H 0.169976 13 H 0.201570 14 H 0.146077 15 H 0.141473 16 H 0.138891 17 H 0.148306 18 H 0.151949 19 H 0.145930 20 H 0.196762 21 H 0.199991 22 H 0.281388 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037784 2 C -0.069710 3 C 0.081904 4 C 0.642219 5 O -0.497755 6 C 0.014562 7 C 0.065608 8 N -0.077503 9 O -0.197108 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1485.9988 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5278 Y= 0.4371 Z= 1.4288 Tot= 1.5846 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H13N1O2\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_isoleucine_3697\\0 ,1\C,0,1.2608688746,-1.726170002,0.0464232489\C,0,0.7422937399,-0.2742 681226,0.0876919137\C,0,-0.7974863825,-0.2567655425,-0.1052727468\C,0, -1.3809991577,1.1383254949,0.1118957435\O,0,-2.1312176663,1.4694291069 ,1.0029268634\C,0,2.7790209306,-1.8475116922,-0.127735115\C,0,1.153309 952,0.4508175024,1.3786832968\N,0,-1.1595131121,-0.8102605882,-1.41698 48997\O,0,-0.9816101216,2.0084555409,-0.8585025207\H,0,0.758916538,-2. 2439328511,-0.7772504888\H,0,0.9545964033,-2.2368418254,0.9716786087\H ,0,1.1754720594,0.2701289961,-0.7655271822\H,0,-1.2562659255,-0.886977 6331,0.6642887306\H,0,3.0787931527,-2.9000722877,-0.1863833911\H,0,3.1 105543399,-1.358139584,-1.0521956304\H,0,3.3333878555,-1.3967458926,0. 7033302497\H,0,0.6838388714,-0.0115199576,2.2560780163\H,0,2.237644746 3,0.41132211,1.5209499089\H,0,0.8667987717,1.5080301963,1.3657424871\H ,0,-2.1703899935,-0.9144332585,-1.4871613946\H,0,-0.881961262,-0.15711 85252,-2.1484853766\H,0,-1.4142192113,2.8584816196,-0.6516830276\\Vers ion=IA64L-G03RevC.02\State=1-A\HF=-438.8152233\RMSD=9.399e-09\Dipole=0 .0432623,0.3664815,-0.5024797\PG=C01 [X(C6H13N1O2)]\\@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 48.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:33:53 2006.