Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23266.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23267. 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_valine_3483 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.8855 0.3183 -0.7126 C 0.412 0.3463 -0.6705 C 0.0121 1.7454 -0.7428 O 0.2486 2.4069 -1.7445 C -0.1318 -0.5052 0.5282 C 0.4425 -1.952 0.5624 C -1.6864 -0.5815 0.5797 O -0.5673 2.3289 0.1667 H 2.1942 0.8298 -1.5426 H 2.2368 0.8228 0.1045 H 0.0707 -0.1385 -1.5895 H 0.198 -0.0215 1.4537 H 1.5326 -1.9523 0.6092 H 0.0916 -2.4927 1.4442 H 0.1411 -2.5143 -0.3241 H -2.0226 -1.1377 1.4572 H -2.0835 -1.0732 -0.3106 H -2.148 0.4034 0.6478 H -0.8261 3.167 0.0835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4744 estimate D2E/DX2 ! ! R2 R(1,9) 1.0227 estimate D2E/DX2 ! ! R3 R(1,10) 1.0225 estimate D2E/DX2 ! ! R4 R(2,3) 1.4569 estimate D2E/DX2 ! ! R5 R(2,5) 1.5677 estimate D2E/DX2 ! ! R6 R(2,11) 1.0937 estimate D2E/DX2 ! ! R7 R(3,4) 1.2235 estimate D2E/DX2 ! ! R8 R(3,8) 1.2261 estimate D2E/DX2 ! ! R9 R(5,6) 1.557 estimate D2E/DX2 ! ! R10 R(5,7) 1.5573 estimate D2E/DX2 ! ! R11 R(5,12) 1.0951 estimate D2E/DX2 ! ! R12 R(6,13) 1.0911 estimate D2E/DX2 ! ! R13 R(6,14) 1.0923 estimate D2E/DX2 ! ! R14 R(6,15) 1.0922 estimate D2E/DX2 ! ! R15 R(7,16) 1.092 estimate D2E/DX2 ! ! R16 R(7,17) 1.0918 estimate D2E/DX2 ! ! R17 R(7,18) 1.0898 estimate D2E/DX2 ! ! R18 R(8,19) 0.8811 estimate D2E/DX2 ! ! A1 A(2,1,9) 108.3825 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.1296 estimate D2E/DX2 ! ! A3 A(9,1,10) 107.3418 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.9263 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.9893 estimate D2E/DX2 ! ! A6 A(1,2,11) 106.229 estimate D2E/DX2 ! ! A7 A(3,2,5) 117.6669 estimate D2E/DX2 ! ! A8 A(3,2,11) 107.3575 estimate D2E/DX2 ! ! A9 A(5,2,11) 107.0673 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4497 estimate D2E/DX2 ! ! A11 A(2,3,8) 123.3601 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.1902 estimate D2E/DX2 ! ! A13 A(2,5,6) 113.1764 estimate D2E/DX2 ! ! A14 A(2,5,7) 113.4639 estimate D2E/DX2 ! ! A15 A(2,5,12) 107.5675 estimate D2E/DX2 ! ! A16 A(6,5,7) 108.7812 estimate D2E/DX2 ! ! A17 A(6,5,12) 106.307 estimate D2E/DX2 ! ! A18 A(7,5,12) 107.1168 estimate D2E/DX2 ! ! A19 A(5,6,13) 111.6978 estimate D2E/DX2 ! ! A20 A(5,6,14) 111.0527 estimate D2E/DX2 ! ! A21 A(5,6,15) 111.0253 estimate D2E/DX2 ! ! A22 A(13,6,14) 106.6305 estimate D2E/DX2 ! ! A23 A(13,6,15) 108.0818 estimate D2E/DX2 ! ! A24 A(14,6,15) 108.1651 estimate D2E/DX2 ! ! A25 A(5,7,16) 111.0312 estimate D2E/DX2 ! ! A26 A(5,7,17) 110.9875 estimate D2E/DX2 ! ! A27 A(5,7,18) 112.3708 estimate D2E/DX2 ! ! A28 A(16,7,17) 108.2947 estimate D2E/DX2 ! ! A29 A(16,7,18) 106.2419 estimate D2E/DX2 ! ! A30 A(17,7,18) 107.6914 estimate D2E/DX2 ! ! A31 A(3,8,19) 121.4283 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -54.3174 estimate D2E/DX2 ! ! D2 D(9,1,2,5) 176.1435 estimate D2E/DX2 ! ! D3 D(9,1,2,11) 60.099 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 61.7428 estimate D2E/DX2 ! ! D5 D(10,1,2,5) -67.7963 estimate D2E/DX2 ! ! D6 D(10,1,2,11) 176.1591 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 64.5933 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -115.3722 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -169.7942 estimate D2E/DX2 ! ! D10 D(5,2,3,8) 10.2402 estimate D2E/DX2 ! ! D11 D(11,2,3,4) -49.0593 estimate D2E/DX2 ! ! D12 D(11,2,3,8) 130.9751 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -52.1518 estimate D2E/DX2 ! ! D14 D(1,2,5,7) -176.7359 estimate D2E/DX2 ! ! D15 D(1,2,5,12) 64.9718 estimate D2E/DX2 ! ! D16 D(3,2,5,6) -175.7406 estimate D2E/DX2 ! ! D17 D(3,2,5,7) 59.6753 estimate D2E/DX2 ! ! D18 D(3,2,5,12) -58.6169 estimate D2E/DX2 ! ! D19 D(11,2,5,6) 63.3738 estimate D2E/DX2 ! ! D20 D(11,2,5,7) -61.2103 estimate D2E/DX2 ! ! D21 D(11,2,5,12) -179.5025 estimate D2E/DX2 ! ! D22 D(2,3,8,19) -177.5304 estimate D2E/DX2 ! ! D23 D(4,3,8,19) 2.5026 estimate D2E/DX2 ! ! D24 D(2,5,6,13) 57.4858 estimate D2E/DX2 ! ! D25 D(2,5,6,14) 176.3813 estimate D2E/DX2 ! ! D26 D(2,5,6,15) -63.2321 estimate D2E/DX2 ! ! D27 D(7,5,6,13) -175.4242 estimate D2E/DX2 ! ! D28 D(7,5,6,14) -56.5287 estimate D2E/DX2 ! ! D29 D(7,5,6,15) 63.8579 estimate D2E/DX2 ! ! D30 D(12,5,6,13) -60.3755 estimate D2E/DX2 ! ! D31 D(12,5,6,14) 58.52 estimate D2E/DX2 ! ! D32 D(12,5,6,15) 178.9066 estimate D2E/DX2 ! ! D33 D(2,5,7,16) -176.9794 estimate D2E/DX2 ! ! D34 D(2,5,7,17) 62.5099 estimate D2E/DX2 ! ! D35 D(2,5,7,18) -58.1445 estimate D2E/DX2 ! ! D36 D(6,5,7,16) 56.095 estimate D2E/DX2 ! ! D37 D(6,5,7,17) -64.4157 estimate D2E/DX2 ! ! D38 D(6,5,7,18) 174.9299 estimate D2E/DX2 ! ! D39 D(12,5,7,16) -58.4272 estimate D2E/DX2 ! ! D40 D(12,5,7,17) -178.9378 estimate D2E/DX2 ! ! D41 D(12,5,7,18) 60.4078 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 100 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474367 0.000000 3 C 2.355240 1.456924 0.000000 4 O 2.847193 2.329431 1.223486 0.000000 5 C 2.507436 1.567690 2.588696 3.713515 0.000000 6 C 2.976934 2.608286 3.944561 4.935524 1.556991 7 C 3.903607 2.612871 3.169917 4.251666 1.557323 8 O 3.291187 2.364452 1.226119 2.079534 2.890063 9 H 1.022657 2.042197 2.497912 2.512642 3.388320 10 H 1.022538 2.039013 2.553115 3.143424 2.748340 11 H 2.066669 1.093653 2.066256 2.556313 2.158733 12 H 2.766943 2.166402 2.825085 4.015989 1.095118 13 H 2.650909 2.859535 4.220522 5.117732 2.207009 14 H 3.971345 3.554509 4.769778 5.847952 2.199800 15 H 3.349252 2.894203 4.282172 5.123212 2.199403 16 H 4.701193 3.557617 4.158397 5.288991 2.199596 17 H 4.225025 2.893446 3.538763 4.427850 2.198941 18 H 4.257588 2.880065 2.898407 3.934565 2.214706 19 H 4.012685 3.171397 1.845616 2.252624 3.763624 6 7 8 9 10 6 C 0.000000 7 C 2.531953 0.000000 8 O 4.416150 3.145375 0.000000 9 H 3.903574 4.642734 3.576994 0.000000 10 H 3.335971 4.193968 3.183580 1.647666 0.000000 11 H 2.838607 2.826496 3.095052 2.334321 2.913026 12 H 2.140333 2.151381 2.786832 3.699640 2.586482 13 H 1.091104 3.498846 4.788952 3.578832 2.907198 14 H 1.092272 2.749787 5.031300 4.937703 4.170038 15 H 1.092202 2.809328 4.919279 4.108889 3.963823 16 H 2.745992 1.091968 3.974997 5.536358 4.880148 17 H 2.813378 1.091829 3.755125 4.841276 4.736255 18 H 3.502270 1.089835 2.537247 4.882046 4.438191 19 H 5.295550 3.877832 0.881085 4.150773 3.857081 11 12 13 14 15 11 H 0.000000 12 H 3.048108 0.000000 13 H 3.203327 2.494459 0.000000 14 H 3.840056 2.473508 1.750925 0.000000 15 H 2.692697 3.062330 1.767248 1.769125 0.000000 16 H 3.829189 2.485353 3.744613 2.511182 3.122444 17 H 2.673916 3.069865 3.833409 3.134544 2.650622 18 H 3.197154 2.516690 4.370083 3.746659 3.833737 19 H 3.811759 3.618392 5.661012 5.892867 5.777437 16 17 18 19 16 H 0.000000 17 H 1.770024 0.000000 18 H 1.745234 1.761544 0.000000 19 H 4.674303 4.440233 3.115018 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.219402 1.861832 -0.240559 2 6 0 0.091504 0.493703 0.293879 3 6 0 1.363878 -0.175109 0.056427 4 8 0 2.383007 0.217151 0.608174 5 6 0 -1.207180 -0.200227 -0.244204 6 6 0 -2.492129 0.651812 -0.027051 7 6 0 -1.441817 -1.621262 0.348129 8 8 0 1.489070 -1.141475 -0.687771 9 1 0 1.040802 2.298523 0.184213 10 1 0 0.394932 1.795651 -1.245743 11 1 0 -0.025247 0.598050 1.376265 12 1 0 -1.095045 -0.316979 -1.327292 13 1 0 -2.409262 1.633470 -0.496082 14 1 0 -3.364432 0.166255 -0.470199 15 1 0 -2.688841 0.800037 1.037017 16 1 0 -2.325268 -2.088334 -0.092046 17 1 0 -1.581290 -1.575809 1.430059 18 1 0 -0.609366 -2.296051 0.149570 19 1 0 2.265049 -1.546555 -0.788157 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0700597 1.5173737 1.1392933 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 408.1832056230 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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 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) = -402.322197206 A.U. after 14 cycles Convg = 0.5924D-08 -V/T = 2.0077 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) 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 -- -19.20160 -19.10620 -14.32184 -10.30571 -10.22437 Alpha occ. eigenvalues -- -10.19773 -10.17480 -10.16830 -1.16718 -1.00040 Alpha occ. eigenvalues -- -0.89571 -0.78736 -0.73583 -0.67771 -0.66374 Alpha occ. eigenvalues -- -0.58159 -0.51793 -0.49137 -0.48046 -0.47413 Alpha occ. eigenvalues -- -0.44985 -0.42022 -0.39593 -0.38948 -0.38483 Alpha occ. eigenvalues -- -0.37563 -0.33834 -0.32986 -0.32714 -0.30304 Alpha occ. eigenvalues -- -0.25772 -0.24156 Alpha virt. eigenvalues -- 0.01664 0.07687 0.10026 0.10626 0.12311 Alpha virt. eigenvalues -- 0.15417 0.15735 0.16651 0.17180 0.18483 Alpha virt. eigenvalues -- 0.19733 0.20339 0.22653 0.23222 0.24435 Alpha virt. eigenvalues -- 0.26417 0.30556 0.35892 0.41664 0.49913 Alpha virt. eigenvalues -- 0.51487 0.52234 0.55938 0.58298 0.59094 Alpha virt. eigenvalues -- 0.61049 0.63812 0.65623 0.69017 0.70710 Alpha virt. eigenvalues -- 0.71687 0.72870 0.78108 0.78846 0.81612 Alpha virt. eigenvalues -- 0.83132 0.84797 0.85463 0.89193 0.89484 Alpha virt. eigenvalues -- 0.90255 0.91256 0.92066 0.93212 0.93941 Alpha virt. eigenvalues -- 0.95236 0.95892 0.98885 0.98988 1.01306 Alpha virt. eigenvalues -- 1.04109 1.05779 1.09544 1.12479 1.15289 Alpha virt. eigenvalues -- 1.24190 1.30904 1.39237 1.40272 1.44453 Alpha virt. eigenvalues -- 1.45900 1.50550 1.59070 1.60164 1.66459 Alpha virt. eigenvalues -- 1.68347 1.71126 1.79407 1.80838 1.83312 Alpha virt. eigenvalues -- 1.84346 1.87086 1.89029 1.91844 1.92786 Alpha virt. eigenvalues -- 1.99510 2.00238 2.01781 2.07257 2.08748 Alpha virt. eigenvalues -- 2.09710 2.13569 2.17702 2.20101 2.22999 Alpha virt. eigenvalues -- 2.24911 2.27895 2.34613 2.39170 2.44150 Alpha virt. eigenvalues -- 2.46124 2.49957 2.56351 2.60114 2.65406 Alpha virt. eigenvalues -- 2.67507 2.76038 2.81206 2.88110 2.97384 Alpha virt. eigenvalues -- 3.06781 3.19955 3.81082 3.94865 4.15749 Alpha virt. eigenvalues -- 4.26050 4.27796 4.34576 4.51235 4.68045 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.706382 2 C -0.049111 3 C 0.526567 4 O -0.519942 5 C -0.080078 6 C -0.439358 7 C -0.459441 8 O -0.476977 9 H 0.320119 10 H 0.294109 11 H 0.170950 12 H 0.122876 13 H 0.165976 14 H 0.137716 15 H 0.138855 16 H 0.147887 17 H 0.142724 18 H 0.151053 19 H 0.412457 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.092155 2 C 0.121839 3 C 0.526567 4 O -0.519942 5 C 0.042798 6 C 0.003189 7 C -0.017777 8 O -0.064520 9 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1087.1464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2837 Y= -1.6596 Z= -1.6527 Tot= 2.3593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.144244828 RMS 0.021652141 Step number 1 out of a maximum of 100 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 0.00708 0.01336 Eigenvalues --- 0.01961 0.03159 0.03992 0.04021 0.04504 Eigenvalues --- 0.04609 0.05021 0.05090 0.05292 0.05348 Eigenvalues --- 0.05400 0.05420 0.07255 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16737 0.17609 0.18051 Eigenvalues --- 0.19084 0.25000 0.25000 0.26200 0.27038 Eigenvalues --- 0.27065 0.34228 0.34394 0.34551 0.34559 Eigenvalues --- 0.34586 0.34602 0.34685 0.34832 0.35223 Eigenvalues --- 0.37352 0.43917 0.43936 0.76603 0.92723 Eigenvalues --- 0.938551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=5.828D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.307D-01. Angle between NR and scaled steps= 36.56 degrees. Angle between quadratic step and forces= 27.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04509310 RMS(Int)= 0.00160075 Iteration 2 RMS(Cart)= 0.00247066 RMS(Int)= 0.00011788 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00011774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78615 0.00529 0.00000 0.01095 0.01095 2.79710 R2 1.93254 -0.00347 0.00000 -0.00610 -0.00610 1.92645 R3 1.93232 -0.00159 0.00000 -0.00279 -0.00279 1.92952 R4 2.75319 0.04254 0.00000 0.08438 0.08438 2.83757 R5 2.96251 -0.01378 0.00000 -0.03509 -0.03509 2.92741 R6 2.06671 0.00188 0.00000 0.00396 0.00396 2.07067 R7 2.31205 0.02611 0.00000 0.02442 0.02442 2.33648 R8 2.31703 0.14424 0.00000 0.13635 0.13635 2.45338 R9 2.94229 -0.01125 0.00000 -0.02803 -0.02803 2.91425 R10 2.94291 -0.01025 0.00000 -0.02557 -0.02557 2.91735 R11 2.06947 0.00379 0.00000 0.00802 0.00802 2.07749 R12 2.06189 0.00153 0.00000 0.00320 0.00320 2.06509 R13 2.06410 0.00232 0.00000 0.00486 0.00486 2.06896 R14 2.06396 0.00321 0.00000 0.00675 0.00675 2.07071 R15 2.06352 0.00203 0.00000 0.00426 0.00426 2.06778 R16 2.06326 0.00374 0.00000 0.00784 0.00784 2.07110 R17 2.05949 0.00341 0.00000 0.00711 0.00711 2.06660 R18 1.66501 0.11537 0.00000 0.12866 0.12866 1.79367 A1 1.89163 -0.00216 0.00000 -0.00801 -0.00798 1.88365 A2 1.88722 0.00506 0.00000 0.01687 0.01689 1.90410 A3 1.87347 -0.00210 0.00000 -0.00846 -0.00842 1.86505 A4 1.86622 0.00900 0.00000 0.02920 0.02918 1.89539 A5 1.93713 -0.00488 0.00000 -0.01374 -0.01365 1.92348 A6 1.85405 -0.00059 0.00000 -0.00049 -0.00043 1.85362 A7 2.05368 -0.00457 0.00000 -0.01479 -0.01474 2.03893 A8 1.87374 -0.00254 0.00000 -0.01068 -0.01072 1.86303 A9 1.86868 0.00379 0.00000 0.01119 0.01112 1.87980 A10 2.10224 -0.00756 0.00000 -0.01987 -0.01992 2.08232 A11 2.15304 -0.03704 0.00000 -0.09732 -0.09738 2.05566 A12 2.02790 0.04460 0.00000 0.11717 0.11710 2.14500 A13 1.97530 -0.00531 0.00000 -0.01964 -0.01956 1.95574 A14 1.98032 -0.00287 0.00000 -0.01178 -0.01170 1.96862 A15 1.87741 0.00189 0.00000 0.00479 0.00485 1.88226 A16 1.89859 0.00595 0.00000 0.01833 0.01813 1.91672 A17 1.85541 0.00113 0.00000 0.00831 0.00823 1.86364 A18 1.86954 -0.00041 0.00000 0.00210 0.00197 1.87152 A19 1.94949 -0.00126 0.00000 -0.00362 -0.00363 1.94587 A20 1.93823 -0.00418 0.00000 -0.01405 -0.01406 1.92417 A21 1.93776 0.00076 0.00000 0.00160 0.00159 1.93935 A22 1.86105 0.00413 0.00000 0.01615 0.01614 1.87720 A23 1.88638 -0.00013 0.00000 -0.00103 -0.00103 1.88535 A24 1.88784 0.00094 0.00000 0.00192 0.00190 1.88973 A25 1.93786 -0.00325 0.00000 -0.01153 -0.01155 1.92631 A26 1.93710 0.00020 0.00000 0.00002 0.00000 1.93710 A27 1.96124 -0.00115 0.00000 -0.00297 -0.00297 1.95827 A28 1.89010 0.00040 0.00000 -0.00052 -0.00055 1.88955 A29 1.85427 0.00315 0.00000 0.01210 0.01209 1.86636 A30 1.87957 0.00092 0.00000 0.00382 0.00382 1.88339 A31 2.11932 -0.03433 0.00000 -0.11810 -0.11810 2.00122 D1 -0.94802 -0.00035 0.00000 0.00265 0.00260 -0.94542 D2 3.07428 0.00226 0.00000 0.00958 0.00963 3.08391 D3 1.04892 0.00059 0.00000 0.00361 0.00366 1.05258 D4 1.07761 -0.00128 0.00000 -0.00260 -0.00268 1.07494 D5 -1.18327 0.00133 0.00000 0.00433 0.00435 -1.17892 D6 3.07456 -0.00034 0.00000 -0.00164 -0.00162 3.07293 D7 1.12737 0.00019 0.00000 -0.00479 -0.00456 1.12280 D8 -2.01363 0.00334 0.00000 0.01619 0.01600 -1.99763 D9 -2.96347 -0.00209 0.00000 -0.00931 -0.00919 -2.97266 D10 0.17873 0.00106 0.00000 0.01167 0.01137 0.19010 D11 -0.85625 -0.00221 0.00000 -0.01307 -0.01279 -0.86903 D12 2.28595 0.00094 0.00000 0.00790 0.00777 2.29372 D13 -0.91022 0.00263 0.00000 0.00618 0.00630 -0.90392 D14 -3.08462 0.00124 0.00000 0.00699 0.00695 -3.07768 D15 1.13397 0.00219 0.00000 0.00820 0.00825 1.14222 D16 -3.06725 -0.00186 0.00000 -0.01026 -0.01024 -3.07749 D17 1.04153 -0.00325 0.00000 -0.00945 -0.00959 1.03194 D18 -1.02306 -0.00230 0.00000 -0.00824 -0.00829 -1.03135 D19 1.10608 0.00154 0.00000 0.00481 0.00490 1.11098 D20 -1.06832 0.00014 0.00000 0.00562 0.00555 -1.06277 D21 -3.13291 0.00110 0.00000 0.00682 0.00685 -3.12606 D22 -3.09849 -0.00317 0.00000 -0.01978 -0.02039 -3.11888 D23 0.04368 -0.00013 0.00000 0.00041 0.00101 0.04469 D24 1.00332 0.00027 0.00000 0.00094 0.00097 1.00428 D25 3.07843 0.00186 0.00000 0.00956 0.00958 3.08802 D26 -1.10361 0.00076 0.00000 0.00362 0.00366 -1.09995 D27 -3.06173 -0.00279 0.00000 -0.01481 -0.01489 -3.07662 D28 -0.98661 -0.00119 0.00000 -0.00619 -0.00628 -0.99289 D29 1.11453 -0.00229 0.00000 -0.01213 -0.01220 1.10233 D30 -1.05375 0.00019 0.00000 0.00071 0.00077 -1.05298 D31 1.02137 0.00178 0.00000 0.00933 0.00938 1.03075 D32 3.12251 0.00068 0.00000 0.00340 0.00346 3.12597 D33 -3.08887 -0.00245 0.00000 -0.01144 -0.01147 -3.10034 D34 1.09100 -0.00091 0.00000 -0.00305 -0.00310 1.08791 D35 -1.01481 -0.00143 0.00000 -0.00591 -0.00595 -1.02076 D36 0.97904 0.00198 0.00000 0.00879 0.00884 0.98789 D37 -1.12427 0.00353 0.00000 0.01718 0.01721 -1.10705 D38 3.05310 0.00300 0.00000 0.01432 0.01436 3.06747 D39 -1.01975 -0.00207 0.00000 -0.01102 -0.01102 -1.03077 D40 -3.12305 -0.00052 0.00000 -0.00264 -0.00265 -3.12571 D41 1.05431 -0.00104 0.00000 -0.00550 -0.00550 1.04881 Item Value Threshold Converged? Maximum Force 0.144245 0.002500 NO RMS Force 0.021652 0.001667 NO Maximum Displacement 0.182572 0.010000 NO RMS Displacement 0.044697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480164 0.000000 3 C 2.421425 1.501575 0.000000 4 O 2.910451 2.366652 1.236410 0.000000 5 C 2.484898 1.549119 2.598789 3.726213 0.000000 6 C 2.912599 2.563626 3.941262 4.928005 1.542155 7 C 3.868904 2.576056 3.137375 4.231303 1.543794 8 O 3.357309 2.399472 1.298273 2.226658 2.825550 9 H 1.019432 2.039348 2.552584 2.572469 3.360657 10 H 1.021060 2.054842 2.628322 3.214763 2.737202 11 H 2.072868 1.095750 2.098429 2.582862 2.152406 12 H 2.750170 2.156888 2.832316 4.029451 1.099362 13 H 2.566090 2.810667 4.215764 5.103203 2.192535 14 H 3.910582 3.510791 4.761057 5.839869 2.178428 15 H 3.286644 2.849247 4.277701 5.110565 2.190100 16 H 4.660855 3.520510 4.128834 5.272347 2.180961 17 H 4.189992 2.857140 3.509503 4.404607 2.190086 18 H 4.226939 2.844663 2.839619 3.895558 2.203430 19 H 4.114764 3.245369 1.901259 2.372776 3.770025 6 7 8 9 10 6 C 0.000000 7 C 2.525075 0.000000 8 O 4.343575 3.032124 0.000000 9 H 3.837412 4.602221 3.673310 0.000000 10 H 3.279864 4.174278 3.253361 1.638774 0.000000 11 H 2.804812 2.796845 3.143711 2.333591 2.925455 12 H 2.136741 2.144141 2.690788 3.675506 2.577754 13 H 1.092799 3.488756 4.725474 3.492204 2.824039 14 H 1.094846 2.740450 4.929082 4.875139 4.115256 15 H 1.095772 2.804807 4.865947 4.041135 3.912066 16 H 2.740288 1.094223 3.839526 5.492390 4.853630 17 H 2.805636 1.095977 3.679155 4.800239 4.716827 18 H 3.494256 1.093600 2.394994 4.842831 4.423672 19 H 5.291211 3.835309 0.949169 4.269990 3.963787 11 12 13 14 15 11 H 0.000000 12 H 3.048644 0.000000 13 H 3.166904 2.487809 0.000000 14 H 3.805687 2.462034 1.764840 0.000000 15 H 2.649675 3.063673 1.770848 1.775317 0.000000 16 H 3.798966 2.472057 3.739688 2.499583 3.120478 17 H 2.636555 3.068357 3.822827 3.125134 2.640849 18 H 3.168479 2.505604 4.354562 3.740164 3.828232 19 H 3.892778 3.598847 5.659996 5.864600 5.785976 16 17 18 19 16 H 0.000000 17 H 1.774860 0.000000 18 H 1.757955 1.770398 0.000000 19 H 4.611503 4.421542 3.036953 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.140974 1.880464 -0.270420 2 6 0 0.072018 0.513370 0.292772 3 6 0 1.393160 -0.164148 0.068536 4 8 0 2.404323 0.283068 0.621939 5 6 0 -1.187443 -0.219216 -0.233392 6 6 0 -2.469692 0.612280 -0.026768 7 6 0 -1.366984 -1.621194 0.387512 8 8 0 1.419841 -1.190014 -0.726700 9 1 0 0.948482 2.348397 0.139716 10 1 0 0.312672 1.819602 -1.275099 11 1 0 -0.040940 0.634225 1.375963 12 1 0 -1.069221 -0.356028 -1.317783 13 1 0 -2.396806 1.588074 -0.513309 14 1 0 -3.331854 0.092357 -0.456937 15 1 0 -2.665090 0.778386 1.038570 16 1 0 -2.242174 -2.118507 -0.041494 17 1 0 -1.507024 -1.554999 1.472487 18 1 0 -0.507265 -2.270085 0.198344 19 1 0 2.272729 -1.595646 -0.821384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9763367 1.5403804 1.1484832 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.7273757151 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.354823903 A.U. after 13 cycles Convg = 0.5184D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040180252 RMS 0.006399075 Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00708 0.01335 Eigenvalues --- 0.02039 0.03246 0.03991 0.04065 0.04581 Eigenvalues --- 0.04584 0.04959 0.05089 0.05311 0.05376 Eigenvalues --- 0.05480 0.05503 0.07126 0.15377 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16785 0.17343 0.18170 Eigenvalues --- 0.19129 0.24629 0.26126 0.26921 0.27052 Eigenvalues --- 0.29313 0.34230 0.34393 0.34548 0.34558 Eigenvalues --- 0.34584 0.34599 0.34690 0.34852 0.35268 Eigenvalues --- 0.36515 0.43927 0.43937 0.69364 0.84941 Eigenvalues --- 1.005561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.31270 -0.31270 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.10302769 RMS(Int)= 0.00289033 Iteration 2 RMS(Cart)= 0.00470817 RMS(Int)= 0.00015690 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00015674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79710 -0.00082 0.00168 -0.00312 -0.00144 2.79566 R2 1.92645 -0.00016 -0.00093 0.00060 -0.00033 1.92611 R3 1.92952 -0.00035 -0.00043 -0.00013 -0.00056 1.92897 R4 2.83757 0.01733 0.01292 0.01753 0.03045 2.86802 R5 2.92741 -0.00237 -0.00537 0.00011 -0.00526 2.92215 R6 2.07067 0.00069 0.00061 0.00069 0.00130 2.07197 R7 2.33648 -0.02158 0.00374 -0.01755 -0.01381 2.32267 R8 2.45338 0.04018 0.02088 0.01235 0.03323 2.48661 R9 2.91425 -0.00306 -0.00429 -0.00262 -0.00691 2.90734 R10 2.91735 -0.00262 -0.00391 -0.00199 -0.00590 2.91144 R11 2.07749 0.00110 0.00123 0.00086 0.00209 2.07958 R12 2.06509 -0.00019 0.00049 -0.00082 -0.00033 2.06476 R13 2.06896 0.00085 0.00074 0.00086 0.00160 2.07056 R14 2.07071 0.00105 0.00103 0.00095 0.00198 2.07269 R15 2.06778 0.00079 0.00065 0.00083 0.00148 2.06927 R16 2.07110 0.00127 0.00120 0.00118 0.00238 2.07348 R17 2.06660 -0.00040 0.00109 -0.00180 -0.00071 2.06590 R18 1.79367 0.02492 0.01970 0.00570 0.02539 1.81906 A1 1.88365 0.00049 -0.00122 0.00237 0.00115 1.88480 A2 1.90410 0.00090 0.00259 -0.00135 0.00124 1.90534 A3 1.86505 -0.00117 -0.00129 -0.00574 -0.00702 1.85803 A4 1.89539 -0.00049 0.00447 -0.00563 -0.00123 1.89417 A5 1.92348 0.00024 -0.00209 0.00779 0.00569 1.92917 A6 1.85362 0.00012 -0.00007 -0.00142 -0.00152 1.85210 A7 2.03893 0.00121 -0.00226 0.00942 0.00716 2.04610 A8 1.86303 -0.00164 -0.00164 -0.01327 -0.01492 1.84810 A9 1.87980 0.00043 0.00170 0.00158 0.00329 1.88309 A10 2.08232 0.00929 -0.00305 0.02695 0.02313 2.10545 A11 2.05566 -0.00688 -0.01491 -0.00132 -0.01697 2.03869 A12 2.14500 -0.00246 0.01793 -0.02691 -0.00970 2.13530 A13 1.95574 -0.00249 -0.00299 -0.01244 -0.01548 1.94026 A14 1.96862 0.00013 -0.00179 -0.00318 -0.00509 1.96352 A15 1.88226 0.00014 0.00074 0.00060 0.00143 1.88368 A16 1.91672 0.00080 0.00278 -0.00549 -0.00291 1.91380 A17 1.86364 0.00129 0.00126 0.01115 0.01240 1.87603 A18 1.87152 0.00032 0.00030 0.01153 0.01181 1.88332 A19 1.94587 -0.00028 -0.00056 0.00134 0.00078 1.94665 A20 1.92417 -0.00112 -0.00215 -0.00036 -0.00253 1.92164 A21 1.93935 0.00029 0.00024 -0.00196 -0.00172 1.93762 A22 1.87720 0.00182 0.00247 0.00916 0.01162 1.88882 A23 1.88535 -0.00040 -0.00016 -0.00340 -0.00356 1.88179 A24 1.88973 -0.00025 0.00029 -0.00466 -0.00438 1.88535 A25 1.92631 -0.00092 -0.00177 -0.00213 -0.00391 1.92240 A26 1.93710 -0.00003 0.00000 -0.00193 -0.00195 1.93515 A27 1.95827 0.00005 -0.00045 0.00361 0.00316 1.96143 A28 1.88955 -0.00058 -0.00008 -0.00751 -0.00764 1.88191 A29 1.86636 0.00118 0.00185 0.00559 0.00744 1.87380 A30 1.88339 0.00034 0.00059 0.00231 0.00290 1.88629 A31 2.00122 -0.02091 -0.01808 -0.05836 -0.07644 1.92478 D1 -0.94542 0.00176 0.00040 0.03222 0.03261 -0.91281 D2 3.08391 0.00038 0.00147 0.01853 0.02001 3.10392 D3 1.05258 -0.00031 0.00056 0.01351 0.01407 1.06665 D4 1.07494 0.00111 -0.00041 0.02601 0.02558 1.10052 D5 -1.17892 -0.00026 0.00067 0.01232 0.01299 -1.16593 D6 3.07293 -0.00096 -0.00025 0.00729 0.00705 3.07998 D7 1.12280 -0.00132 -0.00070 -0.01078 -0.01159 1.11122 D8 -1.99763 0.00150 0.00245 0.05537 0.05797 -1.93966 D9 -2.97266 -0.00048 -0.00141 0.00225 0.00071 -2.97194 D10 0.19010 0.00234 0.00174 0.06841 0.07027 0.26036 D11 -0.86903 -0.00040 -0.00196 0.00025 -0.00185 -0.87088 D12 2.29372 0.00243 0.00119 0.06641 0.06771 2.36143 D13 -0.90392 0.00015 0.00096 0.11904 0.12006 -0.78386 D14 -3.07768 0.00093 0.00106 0.13867 0.13970 -2.93797 D15 1.14222 0.00038 0.00126 0.12592 0.12721 1.26943 D16 -3.07749 -0.00035 -0.00157 0.11252 0.11097 -2.96651 D17 1.03194 0.00044 -0.00147 0.13216 0.13062 1.16256 D18 -1.03135 -0.00012 -0.00127 0.11940 0.11812 -0.91322 D19 1.11098 0.00066 0.00075 0.12235 0.12314 1.23412 D20 -1.06277 0.00145 0.00085 0.14198 0.14278 -0.91999 D21 -3.12606 0.00089 0.00105 0.12923 0.13029 -2.99577 D22 -3.11888 -0.00290 -0.00312 -0.05253 -0.05522 3.10909 D23 0.04469 -0.00012 0.00015 0.01547 0.01520 0.05989 D24 1.00428 -0.00044 0.00015 -0.00298 -0.00287 1.00141 D25 3.08802 0.00092 0.00147 0.00912 0.01055 3.09856 D26 -1.09995 0.00006 0.00056 0.00178 0.00230 -1.09765 D27 -3.07662 -0.00150 -0.00228 -0.02059 -0.02287 -3.09949 D28 -0.99289 -0.00014 -0.00096 -0.00849 -0.00945 -1.00234 D29 1.10233 -0.00100 -0.00187 -0.01583 -0.01769 1.08464 D30 -1.05298 -0.00002 0.00012 -0.00368 -0.00353 -1.05652 D31 1.03075 0.00135 0.00144 0.00842 0.00989 1.04064 D32 3.12597 0.00049 0.00053 0.00107 0.00164 3.12761 D33 -3.10034 -0.00180 -0.00176 -0.02983 -0.03159 -3.13193 D34 1.08791 -0.00045 -0.00047 -0.01776 -0.01826 1.06965 D35 -1.02076 -0.00090 -0.00091 -0.02185 -0.02278 -1.04354 D36 0.98789 0.00076 0.00135 -0.00681 -0.00542 0.98246 D37 -1.10705 0.00211 0.00264 0.00526 0.00791 -1.09914 D38 3.06747 0.00166 0.00220 0.00117 0.00339 3.07085 D39 -1.03077 -0.00135 -0.00169 -0.02348 -0.02516 -1.05593 D40 -3.12571 0.00000 -0.00041 -0.01141 -0.01183 -3.13754 D41 1.04881 -0.00045 -0.00084 -0.01550 -0.01635 1.03246 Item Value Threshold Converged? Maximum Force 0.040180 0.002500 NO RMS Force 0.006399 0.001667 NO Maximum Displacement 0.414736 0.010000 NO RMS Displacement 0.102976 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479402 0.000000 3 C 2.432890 1.517689 0.000000 4 O 2.933160 2.390623 1.229102 0.000000 5 C 2.486881 1.546334 2.615798 3.742574 0.000000 6 C 2.833919 2.544863 3.938550 4.933541 1.538497 7 C 3.854367 2.566778 3.214580 4.286276 1.540670 8 O 3.346303 2.415831 1.315856 2.229952 2.845079 9 H 1.019256 2.039359 2.546916 2.584891 3.361853 10 H 1.020765 2.054811 2.649230 3.243202 2.735295 11 H 2.071569 1.096438 2.101590 2.601453 2.152943 12 H 2.816661 2.156330 2.800775 4.003073 1.100467 13 H 2.479920 2.787818 4.173325 5.075281 2.189720 14 H 3.855441 3.495840 4.764774 5.847833 2.173996 15 H 3.157000 2.825518 4.296920 5.138327 2.186416 16 H 4.649685 3.511827 4.197779 5.322841 2.175948 17 H 4.122055 2.837701 3.607188 4.483141 2.186866 18 H 4.255858 2.847030 2.938490 3.960905 2.202608 19 H 4.076232 3.246941 1.880482 2.311793 3.803245 6 7 8 9 10 6 C 0.000000 7 C 2.516943 0.000000 8 O 4.330354 3.212885 0.000000 9 H 3.781101 4.585549 3.648278 0.000000 10 H 3.154467 4.198714 3.230415 1.634119 0.000000 11 H 2.847038 2.725824 3.172767 2.338133 2.925133 12 H 2.143735 2.151110 2.599167 3.720404 2.649427 13 H 1.092623 3.482128 4.636107 3.431625 2.642452 14 H 1.095693 2.734442 4.924085 4.833496 4.020801 15 H 1.096821 2.787101 4.904896 3.941753 3.751796 16 H 2.726373 1.095009 3.998468 5.479274 4.878592 17 H 2.792584 1.097237 3.904277 4.736708 4.688968 18 H 3.487912 1.093225 2.652027 4.861923 4.515493 19 H 5.289163 4.052873 0.962607 4.199932 3.919320 11 12 13 14 15 11 H 0.000000 12 H 3.046928 0.000000 13 H 3.232081 2.497855 0.000000 14 H 3.832582 2.472193 1.772867 0.000000 15 H 2.692826 3.068922 1.769260 1.774034 0.000000 16 H 3.739679 2.486642 3.732545 2.485364 3.093214 17 H 2.549658 3.073707 3.806108 3.116362 2.614224 18 H 3.075085 2.510245 4.350984 3.734413 3.812408 19 H 3.902120 3.531045 5.566269 5.882501 5.836212 16 17 18 19 16 H 0.000000 17 H 1.771600 0.000000 18 H 1.763118 1.772980 0.000000 19 H 4.825143 4.689075 3.339930 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.118346 1.865140 -0.184488 2 6 0 0.063601 0.474627 0.317612 3 6 0 1.412321 -0.178425 0.077079 4 8 0 2.421799 0.245106 0.635889 5 6 0 -1.183656 -0.253057 -0.235537 6 6 0 -2.435000 0.636600 -0.137456 7 6 0 -1.445631 -1.595727 0.473174 8 8 0 1.456252 -1.134162 -0.826310 9 1 0 0.931614 2.317991 0.230728 10 1 0 0.278231 1.851421 -1.192561 11 1 0 -0.044432 0.548137 1.406236 12 1 0 -1.008980 -0.461717 -1.301828 13 1 0 -2.297513 1.582006 -0.667671 14 1 0 -3.298284 0.121650 -0.573471 15 1 0 -2.671197 0.869394 0.908027 16 1 0 -2.329146 -2.081531 0.046043 17 1 0 -1.630872 -1.443101 1.543838 18 1 0 -0.608708 -2.291396 0.369515 19 1 0 2.356649 -1.460489 -0.923306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9906165 1.5017552 1.1490146 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.5791568603 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.358973035 A.U. after 13 cycles Convg = 0.5664D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027069901 RMS 0.004092956 Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.52D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00343 0.00705 0.01323 Eigenvalues --- 0.02406 0.03424 0.03902 0.04001 0.04538 Eigenvalues --- 0.04620 0.04879 0.05037 0.05288 0.05386 Eigenvalues --- 0.05508 0.05571 0.07122 0.11714 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16040 0.17081 0.17141 0.18914 Eigenvalues --- 0.21211 0.23339 0.26189 0.26961 0.27268 Eigenvalues --- 0.29408 0.34247 0.34372 0.34529 0.34561 Eigenvalues --- 0.34582 0.34601 0.34674 0.34813 0.35260 Eigenvalues --- 0.36699 0.43928 0.43958 0.59159 0.83375 Eigenvalues --- 1.011741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.821 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.44217 -0.44217 Cosine: 0.988 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.12939150 RMS(Int)= 0.00417760 Iteration 2 RMS(Cart)= 0.00739088 RMS(Int)= 0.00013390 Iteration 3 RMS(Cart)= 0.00001619 RMS(Int)= 0.00013353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79566 -0.00094 -0.00039 -0.00287 -0.00326 2.79241 R2 1.92611 0.00030 -0.00009 0.00014 0.00005 1.92616 R3 1.92897 0.00029 -0.00015 0.00015 0.00000 1.92897 R4 2.86802 0.00705 0.00816 0.03899 0.04715 2.91516 R5 2.92215 -0.00125 -0.00141 -0.00836 -0.00977 2.91237 R6 2.07197 0.00056 0.00035 0.00244 0.00279 2.07475 R7 2.32267 -0.01508 -0.00370 -0.02119 -0.02489 2.29777 R8 2.48661 0.02707 0.00891 0.05623 0.06514 2.55174 R9 2.90734 -0.00014 -0.00185 -0.00528 -0.00713 2.90021 R10 2.91144 -0.00216 -0.00158 -0.01154 -0.01312 2.89832 R11 2.07958 -0.00025 0.00056 0.00087 0.00143 2.08101 R12 2.06476 -0.00073 -0.00009 -0.00203 -0.00212 2.06264 R13 2.07056 0.00048 0.00043 0.00241 0.00284 2.07340 R14 2.07269 0.00029 0.00053 0.00221 0.00274 2.07543 R15 2.06927 0.00027 0.00040 0.00177 0.00217 2.07144 R16 2.07348 0.00029 0.00064 0.00248 0.00312 2.07660 R17 2.06590 0.00133 -0.00019 0.00344 0.00325 2.06914 R18 1.81906 0.01236 0.00681 0.03849 0.04530 1.86436 A1 1.88480 0.00039 0.00031 0.00231 0.00262 1.88742 A2 1.90534 0.00056 0.00033 0.00293 0.00326 1.90860 A3 1.85803 -0.00067 -0.00188 -0.00951 -0.01139 1.84664 A4 1.89417 0.00038 -0.00033 -0.00011 -0.00019 1.89397 A5 1.92917 0.00435 0.00153 0.02833 0.02971 1.95888 A6 1.85210 -0.00100 -0.00041 0.00773 0.00687 1.85897 A7 2.04610 -0.00512 0.00192 -0.02581 -0.02394 2.02215 A8 1.84810 0.00042 -0.00400 -0.02222 -0.02623 1.82187 A9 1.88309 0.00110 0.00088 0.01307 0.01328 1.89637 A10 2.10545 0.00664 0.00620 0.03890 0.04488 2.15034 A11 2.03869 -0.00689 -0.00455 -0.03620 -0.04096 1.99773 A12 2.13530 0.00034 -0.00260 -0.00011 -0.00293 2.13237 A13 1.94026 0.00181 -0.00415 0.00392 -0.00032 1.93994 A14 1.96352 -0.00404 -0.00136 -0.03121 -0.03265 1.93087 A15 1.88368 0.00046 0.00038 -0.00083 -0.00061 1.88308 A16 1.91380 0.00179 -0.00078 0.00851 0.00744 1.92125 A17 1.87603 -0.00024 0.00332 0.02331 0.02657 1.90260 A18 1.88332 0.00030 0.00317 -0.00150 0.00133 1.88465 A19 1.94665 0.00090 0.00021 0.00740 0.00759 1.95424 A20 1.92164 -0.00077 -0.00068 -0.00485 -0.00558 1.91607 A21 1.93762 0.00006 -0.00046 -0.00325 -0.00373 1.93389 A22 1.88882 0.00062 0.00312 0.01495 0.01802 1.90684 A23 1.88179 -0.00074 -0.00096 -0.00799 -0.00893 1.87286 A24 1.88535 -0.00008 -0.00118 -0.00626 -0.00749 1.87786 A25 1.92240 0.00021 -0.00105 -0.00024 -0.00131 1.92109 A26 1.93515 -0.00013 -0.00052 -0.00298 -0.00352 1.93163 A27 1.96143 -0.00065 0.00085 -0.00152 -0.00068 1.96075 A28 1.88191 -0.00025 -0.00205 -0.00668 -0.00876 1.87315 A29 1.87380 0.00053 0.00199 0.00920 0.01119 1.88499 A30 1.88629 0.00033 0.00078 0.00238 0.00315 1.88944 A31 1.92478 -0.01060 -0.02049 -0.10405 -0.12455 1.80023 D1 -0.91281 -0.00076 0.00874 0.03699 0.04578 -0.86703 D2 3.10392 0.00237 0.00537 0.04952 0.05488 -3.12438 D3 1.06665 -0.00060 0.00377 0.01516 0.01888 1.08553 D4 1.10052 -0.00105 0.00686 0.02853 0.03544 1.13596 D5 -1.16593 0.00208 0.00348 0.04106 0.04454 -1.12139 D6 3.07998 -0.00089 0.00189 0.00670 0.00854 3.08852 D7 1.11122 -0.00018 -0.00311 0.04221 0.03907 1.15029 D8 -1.93966 -0.00135 0.01554 0.01096 0.02649 -1.91317 D9 -2.97194 0.00209 0.00019 0.06066 0.06066 -2.91128 D10 0.26036 0.00092 0.01884 0.02942 0.04808 0.30844 D11 -0.87088 0.00059 -0.00050 0.04425 0.04396 -0.82692 D12 2.36143 -0.00058 0.01815 0.01301 0.03137 2.39280 D13 -0.78386 -0.00130 0.03218 -0.23268 -0.20061 -0.98447 D14 -2.93797 -0.00202 0.03745 -0.22375 -0.18654 -3.12451 D15 1.26943 -0.00028 0.03410 -0.20267 -0.16880 1.10063 D16 -2.96651 -0.00151 0.02975 -0.23665 -0.20680 3.10987 D17 1.16256 -0.00224 0.03501 -0.22772 -0.19273 0.96983 D18 -0.91322 -0.00049 0.03166 -0.20664 -0.17499 -1.08822 D19 1.23412 0.00047 0.03301 -0.20074 -0.16747 1.06665 D20 -0.91999 -0.00025 0.03828 -0.19182 -0.15340 -1.07339 D21 -2.99577 0.00149 0.03493 -0.17073 -0.13566 -3.13143 D22 3.10909 -0.00026 -0.01480 -0.01526 -0.03002 3.07906 D23 0.05989 -0.00179 0.00407 -0.04922 -0.04518 0.01470 D24 1.00141 0.00105 -0.00077 0.04228 0.04155 1.04296 D25 3.09856 0.00191 0.00283 0.06266 0.06554 -3.11908 D26 -1.09765 0.00134 0.00062 0.04963 0.05033 -1.04732 D27 -3.09949 -0.00156 -0.00613 0.01110 0.00486 -3.09464 D28 -1.00234 -0.00071 -0.00253 0.03149 0.02884 -0.97350 D29 1.08464 -0.00128 -0.00474 0.01846 0.01363 1.09827 D30 -1.05652 -0.00038 -0.00095 0.02698 0.02606 -1.03045 D31 1.04064 0.00047 0.00265 0.04736 0.05005 1.09069 D32 3.12761 -0.00010 0.00044 0.03433 0.03484 -3.12073 D33 -3.13193 0.00067 -0.00847 0.01764 0.00916 -3.12277 D34 1.06965 0.00094 -0.00489 0.02799 0.02307 1.09272 D35 -1.04354 0.00105 -0.00611 0.02811 0.02199 -1.02155 D36 0.98246 -0.00012 -0.00145 0.02852 0.02706 1.00952 D37 -1.09914 0.00014 0.00212 0.03887 0.04096 -1.05818 D38 3.07085 0.00026 0.00091 0.03899 0.03988 3.11074 D39 -1.05593 -0.00098 -0.00675 -0.00305 -0.00975 -1.06569 D40 -3.13754 -0.00071 -0.00317 0.00731 0.00415 -3.13338 D41 1.03246 -0.00059 -0.00438 0.00742 0.00307 1.03553 Item Value Threshold Converged? Maximum Force 0.027070 0.002500 NO RMS Force 0.004093 0.001667 NO Maximum Displacement 0.327157 0.010000 NO RMS Displacement 0.130701 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477678 0.000000 3 C 2.451762 1.542639 0.000000 4 O 3.000866 2.431600 1.215930 0.000000 5 C 2.506449 1.541162 2.613226 3.742262 0.000000 6 C 2.966025 2.537201 3.950722 4.954773 1.534723 7 C 3.851058 2.528475 3.053015 4.117342 1.533726 8 O 3.352730 2.434794 1.350324 2.247343 2.807300 9 H 1.019280 2.039701 2.542684 2.648577 3.375271 10 H 1.020766 2.055551 2.682806 3.327344 2.743161 11 H 2.076320 1.097913 2.103980 2.618711 2.159399 12 H 2.759969 2.151908 2.861747 4.053818 1.101223 13 H 2.648796 2.805480 4.271323 5.196714 2.190928 14 H 3.979955 3.487299 4.767960 5.852146 2.167728 15 H 3.313093 2.792730 4.237978 5.084925 2.181483 16 H 4.664923 3.482334 4.062214 5.170043 2.169737 17 H 4.165242 2.801370 3.409150 4.270779 2.179434 18 H 4.178435 2.792102 2.715352 3.720369 2.197275 19 H 4.045492 3.238353 1.844631 2.223308 3.781279 6 7 8 9 10 6 C 0.000000 7 C 2.514743 0.000000 8 O 4.324151 2.955513 0.000000 9 H 3.897208 4.564161 3.642198 0.000000 10 H 3.327843 4.145947 3.235055 1.627159 0.000000 11 H 2.770495 2.763272 3.193003 2.352622 2.930643 12 H 2.160822 2.146595 2.648498 3.667882 2.572187 13 H 1.091503 3.480204 4.735822 3.590384 2.908397 14 H 1.097195 2.717683 4.899941 4.945233 4.191077 15 H 1.098269 2.791414 4.830078 4.080271 3.935469 16 H 2.737867 1.096157 3.755732 5.476441 4.848485 17 H 2.770682 1.098889 3.628055 4.762776 4.685087 18 H 3.486616 1.094944 2.288247 4.757951 4.367328 19 H 5.293146 3.812231 0.986577 4.132534 3.902343 11 12 13 14 15 11 H 0.000000 12 H 3.055536 0.000000 13 H 3.147040 2.514477 0.000000 14 H 3.762128 2.507245 1.784670 0.000000 15 H 2.574643 3.080564 1.763752 1.771576 0.000000 16 H 3.766280 2.485033 3.739122 2.480815 3.122625 17 H 2.584637 3.069688 3.789282 3.064516 2.595903 18 H 3.130736 2.506882 4.349986 3.731868 3.807137 19 H 3.881667 3.616986 5.681432 5.882940 5.749068 16 17 18 19 16 H 0.000000 17 H 1.768181 0.000000 18 H 1.772658 1.777737 0.000000 19 H 4.605390 4.392880 2.998857 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.105053 1.911694 -0.289985 2 6 0 0.022168 0.550691 0.279517 3 6 0 1.392533 -0.136563 0.107721 4 8 0 2.400832 0.237431 0.675125 5 6 0 -1.193804 -0.231657 -0.253891 6 6 0 -2.500785 0.527602 0.012004 7 6 0 -1.257848 -1.627614 0.378184 8 8 0 1.407173 -1.135304 -0.800949 9 1 0 0.935419 2.364630 0.089848 10 1 0 0.259084 1.848208 -1.297064 11 1 0 -0.087546 0.672842 1.365083 12 1 0 -1.065900 -0.356031 -1.340567 13 1 0 -2.507120 1.509237 -0.465207 14 1 0 -3.352244 -0.058804 -0.355395 15 1 0 -2.647279 0.686812 1.088753 16 1 0 -2.114371 -2.182650 -0.021644 17 1 0 -1.394038 -1.554984 1.466179 18 1 0 -0.353971 -2.214311 0.184034 19 1 0 2.354978 -1.408586 -0.818737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9557460 1.5375661 1.1600959 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0523813335 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.360683270 A.U. after 13 cycles Convg = 0.4613D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008660559 RMS 0.002357789 Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.35D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00422 0.00709 0.01203 Eigenvalues --- 0.02357 0.03549 0.03920 0.04024 0.04600 Eigenvalues --- 0.04655 0.04833 0.05277 0.05325 0.05452 Eigenvalues --- 0.05550 0.05617 0.07293 0.14891 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16015 0.16261 0.16666 0.17312 0.19089 Eigenvalues --- 0.21895 0.24392 0.26201 0.26987 0.27425 Eigenvalues --- 0.30020 0.34093 0.34297 0.34462 0.34557 Eigenvalues --- 0.34571 0.34594 0.34652 0.34753 0.35187 Eigenvalues --- 0.35881 0.43928 0.43960 0.56685 0.83383 Eigenvalues --- 1.009621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.54434 0.82432 -0.33095 -0.03771 Cosine: 0.893 > 0.710 Length: 0.936 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.11154304 RMS(Int)= 0.00267457 Iteration 2 RMS(Cart)= 0.00487815 RMS(Int)= 0.00009592 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00009582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79241 -0.00208 0.00137 -0.00490 -0.00353 2.78887 R2 1.92616 0.00048 -0.00037 0.00130 0.00093 1.92709 R3 1.92897 0.00037 -0.00031 0.00121 0.00090 1.92987 R4 2.91516 -0.00083 -0.00708 0.00192 -0.00516 2.91001 R5 2.91237 0.00120 0.00119 0.00135 0.00254 2.91491 R6 2.07475 0.00001 -0.00064 0.00080 0.00016 2.07492 R7 2.29777 -0.00353 0.00717 -0.00974 -0.00257 2.29520 R8 2.55174 0.00611 -0.01229 0.01575 0.00346 2.55520 R9 2.90021 0.00029 -0.00036 0.00331 0.00295 2.90316 R10 2.89832 0.00411 0.00284 0.00434 0.00717 2.90550 R11 2.08101 -0.00079 0.00042 -0.00268 -0.00226 2.07875 R12 2.06264 0.00083 0.00096 -0.00036 0.00060 2.06325 R13 2.07340 -0.00075 -0.00052 -0.00069 -0.00121 2.07218 R14 2.07543 -0.00031 -0.00026 -0.00062 -0.00088 2.07455 R15 2.07144 -0.00009 -0.00028 -0.00010 -0.00038 2.07106 R16 2.07660 -0.00030 -0.00025 -0.00077 -0.00102 2.07558 R17 2.06914 -0.00296 -0.00147 -0.00124 -0.00271 2.06643 R18 1.86436 -0.00676 -0.00643 -0.00046 -0.00688 1.85748 A1 1.88742 0.00115 -0.00107 0.00693 0.00585 1.89326 A2 1.90860 -0.00073 -0.00039 0.00021 -0.00019 1.90841 A3 1.84664 0.00052 0.00228 0.00389 0.00615 1.85279 A4 1.89397 -0.00252 0.00074 -0.00822 -0.00762 1.88635 A5 1.95888 -0.00345 -0.01196 0.00668 -0.00524 1.95364 A6 1.85897 0.00134 -0.00371 0.00368 0.00011 1.85908 A7 2.02215 0.00620 0.01299 -0.00875 0.00418 2.02634 A8 1.82187 0.00016 0.00605 0.00670 0.01276 1.83463 A9 1.89637 -0.00175 -0.00442 0.00104 -0.00317 1.89320 A10 2.15034 -0.00211 -0.01268 0.00954 -0.00335 2.14699 A11 1.99773 0.00678 0.00874 0.00142 0.00996 2.00769 A12 2.13237 -0.00478 0.00217 -0.00786 -0.00587 2.12650 A13 1.93994 -0.00366 -0.00630 0.00203 -0.00434 1.93559 A14 1.93087 0.00538 0.01256 -0.00161 0.01091 1.94178 A15 1.88308 -0.00056 0.00099 -0.00268 -0.00151 1.88157 A16 1.92125 -0.00166 -0.00378 0.00331 -0.00067 1.92058 A17 1.90260 0.00065 -0.00723 -0.00148 -0.00872 1.89388 A18 1.88465 -0.00009 0.00382 0.00023 0.00414 1.88879 A19 1.95424 -0.00062 -0.00331 0.00325 -0.00005 1.95419 A20 1.91607 0.00152 0.00108 0.00357 0.00465 1.92071 A21 1.93389 -0.00078 0.00113 -0.00341 -0.00229 1.93160 A22 1.90684 -0.00077 -0.00332 -0.00139 -0.00470 1.90214 A23 1.87286 0.00075 0.00272 -0.00136 0.00135 1.87421 A24 1.87786 -0.00012 0.00187 -0.00093 0.00093 1.87879 A25 1.92109 0.00040 -0.00128 0.00416 0.00286 1.92395 A26 1.93163 -0.00029 0.00089 -0.00177 -0.00089 1.93073 A27 1.96075 0.00117 0.00136 0.00064 0.00200 1.96276 A28 1.87315 -0.00030 0.00116 -0.00156 -0.00043 1.87272 A29 1.88499 -0.00087 -0.00190 -0.00193 -0.00383 1.88115 A30 1.88944 -0.00019 -0.00023 0.00029 0.00007 1.88951 A31 1.80023 0.00866 0.02412 0.00922 0.03333 1.83356 D1 -0.86703 0.00071 -0.00874 -0.01132 -0.02006 -0.88709 D2 -3.12438 -0.00283 -0.01726 0.00175 -0.01556 -3.13994 D3 1.08553 0.00039 -0.00328 -0.00560 -0.00884 1.07669 D4 1.13596 0.00155 -0.00682 -0.00289 -0.00970 1.12626 D5 -1.12139 -0.00199 -0.01534 0.01018 -0.00520 -1.12659 D6 3.08852 0.00124 -0.00135 0.00283 0.00152 3.09004 D7 1.15029 0.00143 -0.02225 0.08448 0.06212 1.21242 D8 -1.91317 0.00313 0.00990 0.04094 0.05100 -1.86217 D9 -2.91128 -0.00056 -0.02773 0.07957 0.05172 -2.85956 D10 0.30844 0.00115 0.00443 0.03602 0.04060 0.34904 D11 -0.82692 0.00089 -0.02119 0.08060 0.05923 -0.76770 D12 2.39280 0.00260 0.01096 0.03705 0.04811 2.44091 D13 -0.98447 0.00167 0.13591 0.01140 0.14742 -0.83706 D14 -3.12451 0.00256 0.13676 0.00689 0.14366 -2.98086 D15 1.10063 -0.00003 0.12412 0.00911 0.13333 1.23395 D16 3.10987 0.00300 0.13476 0.02438 0.15914 -3.01417 D17 0.96983 0.00389 0.13561 0.01986 0.15538 1.12521 D18 -1.08822 0.00130 0.12297 0.02209 0.14505 -0.94316 D19 1.06665 0.00017 0.12189 0.02057 0.14247 1.20912 D20 -1.07339 0.00106 0.12275 0.01606 0.13871 -0.93468 D21 -3.13143 -0.00154 0.11011 0.01828 0.12838 -3.00306 D22 3.07906 -0.00122 -0.00744 0.00521 -0.00181 3.07726 D23 0.01470 0.00034 0.02623 -0.03870 -0.01290 0.00181 D24 1.04296 -0.00193 -0.01995 -0.00473 -0.02470 1.01826 D25 -3.11908 -0.00226 -0.02561 -0.00184 -0.02749 3.13662 D26 -1.04732 -0.00193 -0.02194 -0.00285 -0.02482 -1.07214 D27 -3.09464 0.00125 -0.01120 -0.00307 -0.01427 -3.10891 D28 -0.97350 0.00092 -0.01686 -0.00019 -0.01705 -0.99055 D29 1.09827 0.00125 -0.01319 -0.00120 -0.01439 1.08388 D30 -1.03045 0.00056 -0.01315 -0.00173 -0.01485 -1.04530 D31 1.09069 0.00022 -0.01881 0.00116 -0.01763 1.07306 D32 -3.12073 0.00055 -0.01514 0.00015 -0.01497 -3.13570 D33 -3.12277 -0.00170 -0.01625 0.00022 -0.01601 -3.13877 D34 1.09272 -0.00140 -0.01736 0.00063 -0.01672 1.07601 D35 -1.02155 -0.00175 -0.01864 0.00106 -0.01756 -1.03910 D36 1.00952 0.00041 -0.01399 -0.00354 -0.01752 0.99200 D37 -1.05818 0.00071 -0.01510 -0.00313 -0.01823 -1.07640 D38 3.11074 0.00035 -0.01638 -0.00269 -0.01907 3.09167 D39 -1.06569 0.00062 -0.00525 -0.00379 -0.00906 -1.07475 D40 -3.13338 0.00092 -0.00635 -0.00338 -0.00977 3.14003 D41 1.03553 0.00056 -0.00764 -0.00294 -0.01061 1.02492 Item Value Threshold Converged? Maximum Force 0.008661 0.002500 NO RMS Force 0.002358 0.001667 NO Maximum Displacement 0.370792 0.010000 NO RMS Displacement 0.111610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475808 0.000000 3 C 2.441291 1.539908 0.000000 4 O 3.012790 2.425804 1.214569 0.000000 5 C 2.501623 1.542506 2.615468 3.736593 0.000000 6 C 2.877864 2.535814 3.946078 4.954297 1.536286 7 C 3.850841 2.542221 3.157759 4.178679 1.537523 8 O 3.325940 2.441661 1.352156 2.244161 2.831621 9 H 1.019771 2.042505 2.544381 2.677629 3.375234 10 H 1.021242 2.054115 2.666718 3.344216 2.739404 11 H 2.074852 1.097998 2.111585 2.607185 2.158282 12 H 2.815859 2.151072 2.800578 4.003816 1.100025 13 H 2.541750 2.791990 4.210110 5.153020 2.192519 14 H 3.905182 3.488594 4.769751 5.855340 2.172014 15 H 3.191318 2.799496 4.281931 5.128567 2.180855 16 H 4.661850 3.494292 4.149628 5.223522 2.175012 17 H 4.118673 2.808576 3.547871 4.363126 2.181732 18 H 4.228434 2.817312 2.853878 3.801526 2.200965 19 H 4.034729 3.254894 1.866802 2.249732 3.802786 6 7 8 9 10 6 C 0.000000 7 C 2.518546 0.000000 8 O 4.317823 3.178083 0.000000 9 H 3.828012 4.574329 3.624304 0.000000 10 H 3.193760 4.184756 3.187137 1.631709 0.000000 11 H 2.834223 2.712292 3.219041 2.352631 2.929779 12 H 2.154839 2.152125 2.555198 3.713139 2.637699 13 H 1.091822 3.484822 4.636928 3.499048 2.708321 14 H 1.096553 2.732262 4.906176 4.883975 4.072205 15 H 1.097803 2.785510 4.891067 3.983515 3.782049 16 H 2.735910 1.095955 3.953486 5.482833 4.880894 17 H 2.781805 1.098350 3.890333 4.730118 4.676969 18 H 3.489498 1.093507 2.606537 4.818909 4.478538 19 H 5.289160 4.027661 0.982934 4.135282 3.869373 11 12 13 14 15 11 H 0.000000 12 H 3.049682 0.000000 13 H 3.226720 2.513146 0.000000 14 H 3.815448 2.497473 1.781423 0.000000 15 H 2.657687 3.074533 1.764509 1.771285 0.000000 16 H 3.727624 2.497254 3.743595 2.490904 3.102829 17 H 2.526250 3.072770 3.795675 3.094447 2.597927 18 H 3.058090 2.510547 4.354289 3.738963 3.805959 19 H 3.918804 3.521091 5.580576 5.887489 5.822203 16 17 18 19 16 H 0.000000 17 H 1.767304 0.000000 18 H 1.768864 1.776183 0.000000 19 H 4.800750 4.669924 3.301905 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.091669 1.890051 0.193539 2 6 0 -0.033721 0.506287 -0.316214 3 6 0 -1.410385 -0.145003 -0.088321 4 8 0 -2.406777 0.182130 -0.700992 5 6 0 1.181536 -0.262802 0.241440 6 6 0 2.464989 0.571417 0.111053 7 6 0 1.358161 -1.615665 -0.467461 8 8 0 -1.452979 -1.059536 0.906738 9 1 0 -0.911426 2.347241 -0.205095 10 1 0 -0.239288 1.872441 1.203902 11 1 0 0.071426 0.579477 -1.406712 12 1 0 0.996985 -0.455242 1.308662 13 1 0 2.385483 1.527375 0.632492 14 1 0 3.318274 0.014183 0.515803 15 1 0 2.679915 0.789695 -0.943145 16 1 0 2.223339 -2.148619 -0.056918 17 1 0 1.543719 -1.469062 -1.540052 18 1 0 0.483740 -2.262806 -0.356312 19 1 0 -2.395912 -1.331197 0.963646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9593123 1.4985482 1.1614410 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9703059743 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.361924499 A.U. after 15 cycles Convg = 0.5193D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005048647 RMS 0.000937950 Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.16D-01 RLast= 4.60D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00610 0.00710 0.01059 Eigenvalues --- 0.02335 0.03544 0.03942 0.04062 0.04530 Eigenvalues --- 0.04727 0.04804 0.05268 0.05346 0.05453 Eigenvalues --- 0.05560 0.05752 0.07282 0.15789 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16015 Eigenvalues --- 0.16025 0.16662 0.16855 0.17191 0.19383 Eigenvalues --- 0.22567 0.24478 0.26199 0.27037 0.27463 Eigenvalues --- 0.31288 0.34241 0.34406 0.34554 0.34564 Eigenvalues --- 0.34587 0.34614 0.34705 0.34949 0.35670 Eigenvalues --- 0.39575 0.43930 0.43967 0.59205 0.80964 Eigenvalues --- 1.008551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.69988 0.17282 0.24969 -0.10654 -0.01586 Cosine: 0.939 > 0.670 Length: 0.822 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02116164 RMS(Int)= 0.00030870 Iteration 2 RMS(Cart)= 0.00058415 RMS(Int)= 0.00008075 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00008074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78887 -0.00010 0.00147 -0.00269 -0.00122 2.78765 R2 1.92709 -0.00010 -0.00042 0.00040 -0.00002 1.92707 R3 1.92987 -0.00009 -0.00038 0.00034 -0.00004 1.92983 R4 2.91001 -0.00314 0.00061 -0.00324 -0.00263 2.90738 R5 2.91491 -0.00074 -0.00072 -0.00137 -0.00209 2.91282 R6 2.07492 -0.00047 -0.00018 -0.00058 -0.00076 2.07416 R7 2.29520 -0.00077 0.00264 -0.00546 -0.00282 2.29238 R8 2.55520 0.00343 -0.00310 0.01081 0.00771 2.56292 R9 2.90316 0.00030 -0.00127 0.00150 0.00023 2.90339 R10 2.90550 -0.00031 -0.00161 0.00205 0.00044 2.90594 R11 2.07875 -0.00044 0.00088 -0.00193 -0.00105 2.07769 R12 2.06325 0.00008 0.00010 0.00030 0.00040 2.06365 R13 2.07218 -0.00023 0.00028 -0.00084 -0.00056 2.07162 R14 2.07455 -0.00009 0.00027 -0.00035 -0.00009 2.07446 R15 2.07106 -0.00018 0.00009 -0.00031 -0.00022 2.07083 R16 2.07558 -0.00028 0.00032 -0.00075 -0.00043 2.07515 R17 2.06643 0.00061 0.00043 -0.00028 0.00015 2.06658 R18 1.85748 -0.00505 0.00145 -0.00424 -0.00279 1.85469 A1 1.89326 0.00042 -0.00207 0.00673 0.00465 1.89791 A2 1.90841 0.00011 0.00006 0.00177 0.00183 1.91023 A3 1.85279 0.00010 -0.00139 0.00512 0.00371 1.85651 A4 1.88635 0.00167 0.00263 0.00069 0.00328 1.88963 A5 1.95364 -0.00006 -0.00173 -0.00073 -0.00243 1.95121 A6 1.85908 -0.00022 -0.00110 0.00362 0.00253 1.86161 A7 2.02634 -0.00211 0.00244 -0.00787 -0.00543 2.02090 A8 1.83463 0.00009 -0.00249 0.00316 0.00067 1.83530 A9 1.89320 0.00075 -0.00016 0.00232 0.00220 1.89540 A10 2.14699 0.00097 -0.00219 0.00586 0.00327 2.15026 A11 2.00769 -0.00163 -0.00140 -0.00305 -0.00482 2.00287 A12 2.12650 0.00060 0.00280 -0.00492 -0.00249 2.12402 A13 1.93559 0.00042 -0.00086 -0.00067 -0.00154 1.93405 A14 1.94178 -0.00126 0.00007 -0.00179 -0.00174 1.94004 A15 1.88157 0.00029 0.00078 -0.00158 -0.00074 1.88083 A16 1.92058 0.00100 -0.00082 0.00498 0.00409 1.92467 A17 1.89388 -0.00031 0.00088 -0.00064 0.00024 1.89412 A18 1.88879 -0.00016 0.00007 -0.00043 -0.00036 1.88843 A19 1.95419 -0.00007 -0.00091 -0.00022 -0.00113 1.95306 A20 1.92071 0.00024 -0.00122 0.00311 0.00189 1.92261 A21 1.93160 0.00011 0.00098 -0.00073 0.00024 1.93184 A22 1.90214 -0.00025 0.00080 -0.00245 -0.00165 1.90049 A23 1.87421 -0.00001 0.00028 -0.00010 0.00018 1.87439 A24 1.87879 -0.00004 0.00017 0.00029 0.00046 1.87924 A25 1.92395 0.00029 -0.00135 0.00286 0.00149 1.92544 A26 1.93073 0.00018 0.00048 0.00040 0.00087 1.93161 A27 1.96276 -0.00064 -0.00018 -0.00228 -0.00245 1.96031 A28 1.87272 0.00006 0.00030 0.00054 0.00083 1.87355 A29 1.88115 0.00000 0.00083 -0.00185 -0.00102 1.88013 A30 1.88951 0.00013 -0.00001 0.00036 0.00036 1.88987 A31 1.83356 0.00203 -0.00538 0.01224 0.00686 1.84042 D1 -0.88709 -0.00102 0.00423 -0.01813 -0.01392 -0.90101 D2 -3.13994 0.00048 0.00029 -0.00781 -0.00754 3.13571 D3 1.07669 -0.00027 0.00203 -0.01246 -0.01042 1.06627 D4 1.12626 -0.00061 0.00149 -0.00743 -0.00594 1.12032 D5 -1.12659 0.00089 -0.00245 0.00289 0.00044 -1.12615 D6 3.09004 0.00014 -0.00071 -0.00176 -0.00245 3.08759 D7 1.21242 0.00018 -0.02511 0.04297 0.01782 1.23023 D8 -1.86217 0.00116 -0.01133 0.07839 0.06714 -1.79503 D9 -2.85956 -0.00010 -0.02330 0.03650 0.01313 -2.84644 D10 0.34904 0.00088 -0.00952 0.07192 0.06245 0.41149 D11 -0.76770 -0.00034 -0.02380 0.03704 0.01317 -0.75453 D12 2.44091 0.00064 -0.01002 0.07246 0.06249 2.50340 D13 -0.83706 -0.00004 -0.00391 -0.02855 -0.03242 -0.86948 D14 -2.98086 -0.00073 -0.00216 -0.03320 -0.03536 -3.01622 D15 1.23395 0.00001 -0.00283 -0.03067 -0.03347 1.20049 D16 -3.01417 -0.00056 -0.00802 -0.02235 -0.03036 -3.04454 D17 1.12521 -0.00125 -0.00626 -0.02700 -0.03330 1.09191 D18 -0.94316 -0.00051 -0.00693 -0.02447 -0.03141 -0.97457 D19 1.20912 0.00013 -0.00629 -0.02308 -0.02936 1.17976 D20 -0.93468 -0.00057 -0.00454 -0.02774 -0.03230 -0.96698 D21 -3.00306 0.00017 -0.00520 -0.02520 -0.03041 -3.03346 D22 3.07726 -0.00058 -0.00272 -0.02791 -0.03039 3.04686 D23 0.00181 0.00037 0.01150 0.00660 0.01787 0.01967 D24 1.01826 0.00041 0.00179 -0.01119 -0.00940 1.00885 D25 3.13662 0.00021 0.00135 -0.01229 -0.01095 3.12566 D26 -1.07214 0.00039 0.00138 -0.01042 -0.00904 -1.08119 D27 -3.10891 -0.00020 0.00063 -0.01045 -0.00982 -3.11873 D28 -0.99055 -0.00040 0.00019 -0.01155 -0.01137 -1.00192 D29 1.08388 -0.00022 0.00022 -0.00968 -0.00946 1.07442 D30 -1.04530 -0.00000 0.00072 -0.00848 -0.00775 -1.05305 D31 1.07306 -0.00020 0.00028 -0.00958 -0.00930 1.06376 D32 -3.13570 -0.00002 0.00031 -0.00771 -0.00738 3.14010 D33 -3.13877 0.00052 -0.00041 0.00663 0.00623 -3.13254 D34 1.07601 0.00015 -0.00020 0.00392 0.00371 1.07972 D35 -1.03910 0.00030 -0.00041 0.00474 0.00432 -1.03478 D36 0.99200 0.00015 0.00129 0.00522 0.00652 0.99852 D37 -1.07640 -0.00022 0.00150 0.00250 0.00400 -1.07241 D38 3.09167 -0.00007 0.00129 0.00332 0.00461 3.09628 D39 -1.07475 0.00004 0.00071 0.00339 0.00409 -1.07065 D40 3.14003 -0.00033 0.00091 0.00068 0.00158 -3.14157 D41 1.02492 -0.00018 0.00070 0.00150 0.00219 1.02711 Item Value Threshold Converged? Maximum Force 0.005049 0.002500 NO RMS Force 0.000938 0.001667 YES Maximum Displacement 0.080237 0.010000 NO RMS Displacement 0.021228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475162 0.000000 3 C 2.442531 1.538518 0.000000 4 O 3.024205 2.425385 1.213074 0.000000 5 C 2.498112 1.541398 2.608910 3.729403 0.000000 6 C 2.888535 2.533653 3.942200 4.949479 1.536407 7 C 3.849932 2.539991 3.129565 4.147762 1.537758 8 O 3.293223 2.440071 1.356238 2.244955 2.832273 9 H 1.019761 2.045173 2.556727 2.703665 3.374374 10 H 1.021220 2.054792 2.667377 3.355318 2.736828 11 H 2.075898 1.097598 2.110616 2.604676 2.158657 12 H 2.795153 2.149143 2.805251 4.007137 1.099467 13 H 2.545112 2.784629 4.212204 5.154540 2.191989 14 H 3.908149 3.487249 4.765592 5.849924 2.173274 15 H 3.222193 2.801622 4.273969 5.119446 2.181102 16 H 4.661651 3.492928 4.124015 5.193970 2.176217 17 H 4.130903 2.808575 3.515122 4.325265 2.182399 18 H 4.214901 2.810918 2.815717 3.760005 2.199502 19 H 4.004500 3.254950 1.873970 2.256781 3.801975 6 7 8 9 10 6 C 0.000000 7 C 2.522440 0.000000 8 O 4.317992 3.175643 0.000000 9 H 3.832684 4.576189 3.602453 0.000000 10 H 3.216948 4.175256 3.135294 1.633957 0.000000 11 H 2.818977 2.725780 3.234731 2.353832 2.931142 12 H 2.154712 2.151651 2.556627 3.700557 2.614646 13 H 1.092035 3.487610 4.634773 3.493288 2.739596 14 H 1.096254 2.743822 4.907708 4.883892 4.083290 15 H 1.097756 2.785974 4.892148 4.005057 3.821320 16 H 2.745000 1.095839 3.948705 5.484862 4.872613 17 H 2.785332 1.098123 3.888887 4.742586 4.680719 18 H 3.491573 1.093587 2.599739 4.810838 4.450700 19 H 5.288431 4.020898 0.981458 4.116386 3.818127 11 12 13 14 15 11 H 0.000000 12 H 3.050126 0.000000 13 H 3.197587 2.515173 0.000000 14 H 3.807488 2.495470 1.780300 0.000000 15 H 2.643834 3.074348 1.764756 1.771301 0.000000 16 H 3.739089 2.496541 3.753893 2.509667 3.107063 17 H 2.542181 3.072494 3.796873 3.106502 2.598434 18 H 3.075552 2.508925 4.354186 3.749514 3.805415 19 H 3.937474 3.520918 5.578503 5.887265 5.822604 16 17 18 19 16 H 0.000000 17 H 1.767567 0.000000 18 H 1.768173 1.776291 0.000000 19 H 4.790328 4.664589 3.289583 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.094038 1.886968 0.208903 2 6 0 -0.029315 0.510964 -0.318854 3 6 0 -1.401344 -0.151996 -0.106586 4 8 0 -2.394167 0.161941 -0.728916 5 6 0 1.182018 -0.260404 0.241120 6 6 0 2.470456 0.562934 0.090828 7 6 0 1.338287 -1.625422 -0.449536 8 8 0 -1.456872 -1.022550 0.931891 9 1 0 -0.905617 2.354681 -0.194206 10 1 0 -0.250547 1.857243 1.217621 11 1 0 0.082796 0.596329 -1.407369 12 1 0 1.002367 -0.435737 1.311546 13 1 0 2.396606 1.530198 0.592314 14 1 0 3.321777 0.011575 0.506796 15 1 0 2.684864 0.757762 -0.968011 16 1 0 2.197011 -2.165507 -0.035094 17 1 0 1.520094 -1.497244 -1.524892 18 1 0 0.455040 -2.257905 -0.323948 19 1 0 -2.398419 -1.291756 0.997295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9577203 1.4993105 1.1686516 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1890009306 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.362224154 A.U. after 11 cycles Convg = 0.7086D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004123726 RMS 0.000685896 Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.59D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00219 0.00231 0.00342 0.00696 0.00752 Eigenvalues --- 0.03518 0.03933 0.03991 0.04413 0.04655 Eigenvalues --- 0.04773 0.05257 0.05299 0.05351 0.05494 Eigenvalues --- 0.05546 0.05966 0.07231 0.15819 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.16031 0.16688 0.16821 0.17336 0.19656 Eigenvalues --- 0.22623 0.24484 0.26437 0.27033 0.27481 Eigenvalues --- 0.31256 0.34275 0.34380 0.34554 0.34570 Eigenvalues --- 0.34586 0.34610 0.34699 0.34991 0.35637 Eigenvalues --- 0.38522 0.43930 0.43998 0.65042 0.75439 Eigenvalues --- 1.022991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.948 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.64901 -0.64901 Cosine: 0.948 > 0.500 Length: 1.054 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.06420865 RMS(Int)= 0.00315984 Iteration 2 RMS(Cart)= 0.00495807 RMS(Int)= 0.00008005 Iteration 3 RMS(Cart)= 0.00002716 RMS(Int)= 0.00007843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78765 -0.00061 -0.00079 -0.00569 -0.00648 2.78118 R2 1.92707 -0.00026 -0.00001 -0.00088 -0.00089 1.92617 R3 1.92983 -0.00026 -0.00003 -0.00097 -0.00099 1.92883 R4 2.90738 -0.00239 -0.00171 -0.00426 -0.00597 2.90141 R5 2.91282 -0.00005 -0.00136 -0.00313 -0.00449 2.90833 R6 2.07416 -0.00031 -0.00049 -0.00176 -0.00225 2.07191 R7 2.29238 0.00119 -0.00183 -0.00486 -0.00670 2.28568 R8 2.56292 0.00112 0.00501 0.02084 0.02585 2.58877 R9 2.90339 0.00007 0.00015 -0.00141 -0.00127 2.90212 R10 2.90594 -0.00046 0.00029 -0.00070 -0.00042 2.90552 R11 2.07769 -0.00011 -0.00068 -0.00142 -0.00211 2.07558 R12 2.06365 0.00001 0.00026 0.00094 0.00121 2.06485 R13 2.07162 -0.00002 -0.00037 -0.00066 -0.00102 2.07060 R14 2.07446 -0.00001 -0.00006 0.00027 0.00021 2.07467 R15 2.07083 -0.00009 -0.00014 -0.00026 -0.00040 2.07043 R16 2.07515 -0.00015 -0.00028 -0.00060 -0.00088 2.07427 R17 2.06658 0.00053 0.00010 0.00053 0.00062 2.06720 R18 1.85469 -0.00412 -0.00181 -0.00556 -0.00737 1.84731 A1 1.89791 0.00027 0.00302 0.01109 0.01403 1.91195 A2 1.91023 -0.00007 0.00118 0.00263 0.00374 1.91397 A3 1.85651 0.00006 0.00241 0.00735 0.00961 1.86611 A4 1.88963 0.00045 0.00213 0.00064 0.00262 1.89225 A5 1.95121 0.00023 -0.00158 -0.00697 -0.00859 1.94262 A6 1.86161 -0.00005 0.00165 0.00649 0.00813 1.86974 A7 2.02090 -0.00106 -0.00353 -0.00772 -0.01128 2.00962 A8 1.83530 0.00023 0.00044 0.00513 0.00557 1.84087 A9 1.89540 0.00026 0.00143 0.00441 0.00589 1.90129 A10 2.15026 0.00096 0.00212 0.01434 0.01609 2.16634 A11 2.00287 -0.00186 -0.00313 -0.01493 -0.01842 1.98445 A12 2.12402 0.00100 -0.00161 0.00094 -0.00102 2.12299 A13 1.93405 0.00053 -0.00100 -0.00442 -0.00542 1.92863 A14 1.94004 -0.00082 -0.00113 -0.00183 -0.00294 1.93710 A15 1.88083 0.00012 -0.00048 -0.00183 -0.00231 1.87851 A16 1.92467 0.00044 0.00266 0.00717 0.00982 1.93449 A17 1.89412 -0.00021 0.00015 0.00055 0.00068 1.89480 A18 1.88843 -0.00007 -0.00023 0.00030 0.00004 1.88847 A19 1.95306 -0.00024 -0.00073 -0.00520 -0.00593 1.94713 A20 1.92261 0.00017 0.00123 0.00458 0.00581 1.92841 A21 1.93184 0.00008 0.00016 0.00044 0.00059 1.93243 A22 1.90049 -0.00006 -0.00107 -0.00191 -0.00297 1.89751 A23 1.87439 0.00011 0.00011 0.00186 0.00197 1.87636 A24 1.87924 -0.00005 0.00030 0.00030 0.00058 1.87983 A25 1.92544 0.00012 0.00097 0.00212 0.00308 1.92853 A26 1.93161 0.00017 0.00057 0.00260 0.00316 1.93476 A27 1.96031 -0.00043 -0.00159 -0.00544 -0.00702 1.95328 A28 1.87355 0.00006 0.00054 0.00132 0.00184 1.87539 A29 1.88013 0.00003 -0.00066 -0.00172 -0.00239 1.87774 A30 1.88987 0.00007 0.00023 0.00128 0.00152 1.89139 A31 1.84042 0.00055 0.00445 0.00202 0.00647 1.84689 D1 -0.90101 -0.00060 -0.00903 -0.03807 -0.04717 -0.94817 D2 3.13571 0.00026 -0.00489 -0.02328 -0.02821 3.10750 D3 1.06627 -0.00015 -0.00676 -0.02874 -0.03553 1.03074 D4 1.12032 -0.00042 -0.00386 -0.02169 -0.02553 1.09479 D5 -1.12615 0.00045 0.00028 -0.00689 -0.00656 -1.13272 D6 3.08759 0.00003 -0.00159 -0.01236 -0.01389 3.07370 D7 1.23023 0.00123 0.01156 0.14949 0.16102 1.39125 D8 -1.79503 0.00013 0.04357 0.14631 0.18994 -1.60509 D9 -2.84644 0.00111 0.00852 0.13469 0.14316 -2.70327 D10 0.41149 0.00001 0.04053 0.13151 0.17209 0.58358 D11 -0.75453 0.00098 0.00855 0.13934 0.14783 -0.60670 D12 2.50340 -0.00012 0.04056 0.13616 0.17675 2.68015 D13 -0.86948 -0.00029 -0.02104 -0.05300 -0.07401 -0.94348 D14 -3.01622 -0.00065 -0.02295 -0.05778 -0.08069 -3.09691 D15 1.20049 -0.00017 -0.02172 -0.05598 -0.07766 1.12283 D16 -3.04454 -0.00024 -0.01970 -0.04153 -0.06128 -3.10582 D17 1.09191 -0.00060 -0.02161 -0.04631 -0.06797 1.02394 D18 -0.97457 -0.00012 -0.02038 -0.04451 -0.06493 -1.03950 D19 1.17976 -0.00005 -0.01905 -0.04638 -0.06543 1.11432 D20 -0.96698 -0.00041 -0.02096 -0.05116 -0.07212 -1.03910 D21 -3.03346 0.00007 -0.01973 -0.04936 -0.06908 -3.10255 D22 3.04686 0.00048 -0.01973 -0.01488 -0.03442 3.01244 D23 0.01967 -0.00060 0.01159 -0.01902 -0.00761 0.01206 D24 1.00885 0.00029 -0.00610 -0.02331 -0.02941 0.97944 D25 3.12566 0.00016 -0.00711 -0.02607 -0.03318 3.09248 D26 -1.08119 0.00026 -0.00587 -0.02251 -0.02837 -1.10955 D27 -3.11873 -0.00008 -0.00637 -0.02370 -0.03008 3.13438 D28 -1.00192 -0.00021 -0.00738 -0.02645 -0.03385 -1.03576 D29 1.07442 -0.00011 -0.00614 -0.02289 -0.02904 1.04538 D30 -1.05305 -0.00003 -0.00503 -0.01884 -0.02386 -1.07691 D31 1.06376 -0.00016 -0.00603 -0.02160 -0.02763 1.03613 D32 3.14010 -0.00007 -0.00479 -0.01804 -0.02282 3.11728 D33 -3.13254 0.00042 0.00404 -0.00298 0.00107 -3.13148 D34 1.07972 0.00016 0.00241 -0.00759 -0.00519 1.07453 D35 -1.03478 0.00025 0.00281 -0.00733 -0.00452 -1.03930 D36 0.99852 0.00000 0.00423 -0.00111 0.00313 1.00165 D37 -1.07241 -0.00025 0.00259 -0.00572 -0.00313 -1.07553 D38 3.09628 -0.00017 0.00299 -0.00546 -0.00246 3.09382 D39 -1.07065 0.00004 0.00266 -0.00608 -0.00342 -1.07407 D40 -3.14157 -0.00022 0.00102 -0.01069 -0.00968 3.13193 D41 1.02711 -0.00013 0.00142 -0.01043 -0.00901 1.01811 Item Value Threshold Converged? Maximum Force 0.004124 0.002500 NO RMS Force 0.000686 0.001667 YES Maximum Displacement 0.353144 0.010000 NO RMS Displacement 0.064580 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471735 0.000000 3 C 2.439504 1.535359 0.000000 4 O 3.103099 2.429766 1.209530 0.000000 5 C 2.486045 1.539024 2.594966 3.700527 0.000000 6 C 2.907633 2.526407 3.930113 4.929606 1.535738 7 C 3.842033 2.535291 3.071872 4.029126 1.537537 8 O 3.186049 2.434104 1.369916 2.253437 2.846887 9 H 1.019288 2.051523 2.587044 2.842416 3.370089 10 H 1.020695 2.053954 2.655919 3.439361 2.729093 11 H 2.078120 1.096407 2.111322 2.581208 2.160059 12 H 2.742847 2.144518 2.814963 4.018221 1.098352 13 H 2.542901 2.758571 4.204309 5.162331 2.187659 14 H 3.906456 3.482881 4.755740 5.825987 2.176493 15 H 3.292398 2.807538 4.255718 5.080195 2.181024 16 H 4.654090 3.489971 4.075147 5.083679 2.178098 17 H 4.150310 2.803802 3.437901 4.165263 2.184135 18 H 4.181425 2.802102 2.744107 3.617460 2.194576 19 H 3.915520 3.249927 1.887435 2.272656 3.806474 6 7 8 9 10 6 C 0.000000 7 C 2.530303 0.000000 8 O 4.323158 3.210628 0.000000 9 H 3.834455 4.578929 3.524965 0.000000 10 H 3.268685 4.147534 2.968314 1.639010 0.000000 11 H 2.783458 2.758125 3.274297 2.355116 2.933032 12 H 2.153808 2.150670 2.563619 3.669843 2.560101 13 H 1.092673 3.491347 4.616181 3.462104 2.808528 14 H 1.095713 2.774277 4.922000 4.872651 4.103952 15 H 1.097868 2.783078 4.905708 4.050140 3.912278 16 H 2.759359 1.095625 3.986084 5.486194 4.849259 17 H 2.799354 1.097656 3.918120 4.763949 4.680265 18 H 3.494367 1.093917 2.636847 4.798701 4.379890 19 H 5.288523 4.025109 0.977556 4.058066 3.673722 11 12 13 14 15 11 H 0.000000 12 H 3.049987 0.000000 13 H 3.121296 2.518715 0.000000 14 H 3.790497 2.489308 1.778484 0.000000 15 H 2.616946 3.073534 1.766637 1.771333 0.000000 16 H 3.763967 2.499625 3.773167 2.551201 3.102508 17 H 2.575994 3.072515 3.801391 3.149235 2.602925 18 H 3.124606 2.499171 4.349546 3.772984 3.803554 19 H 3.973259 3.526822 5.564212 5.894241 5.826703 16 17 18 19 16 H 0.000000 17 H 1.768214 0.000000 18 H 1.766723 1.777155 0.000000 19 H 4.797804 4.660382 3.288225 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.076483 1.883357 0.218971 2 6 0 -0.015184 0.519334 -0.330290 3 6 0 -1.384855 -0.145485 -0.131945 4 8 0 -2.343237 0.049743 -0.843530 5 6 0 1.180069 -0.261604 0.244253 6 6 0 2.484986 0.520061 0.032873 7 6 0 1.274401 -1.662878 -0.381489 8 8 0 -1.489683 -0.852528 1.036717 9 1 0 -0.856520 2.386047 -0.202684 10 1 0 -0.257697 1.841642 1.222584 11 1 0 0.109859 0.613521 -1.415464 12 1 0 1.013320 -0.378366 1.323576 13 1 0 2.428240 1.521173 0.467026 14 1 0 3.328703 -0.012391 0.485890 15 1 0 2.699287 0.635973 -1.037620 16 1 0 2.121326 -2.215218 0.040447 17 1 0 1.431814 -1.596829 -1.465789 18 1 0 0.371386 -2.252893 -0.199554 19 1 0 -2.427478 -1.120445 1.102884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9410546 1.4933757 1.1937398 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.5770470745 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.362883826 A.U. after 13 cycles Convg = 0.4976D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006252617 RMS 0.000988947 Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 4.76D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00112 0.00232 0.00245 0.00688 0.00738 Eigenvalues --- 0.03509 0.03974 0.04167 0.04344 0.04615 Eigenvalues --- 0.04794 0.05202 0.05319 0.05376 0.05475 Eigenvalues --- 0.05575 0.05843 0.07180 0.15855 0.15932 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16020 Eigenvalues --- 0.16059 0.16657 0.17126 0.17479 0.19907 Eigenvalues --- 0.22583 0.24694 0.26966 0.27176 0.27471 Eigenvalues --- 0.31389 0.34325 0.34385 0.34564 0.34576 Eigenvalues --- 0.34590 0.34616 0.34698 0.35212 0.35781 Eigenvalues --- 0.37247 0.43932 0.43982 0.66424 0.88377 Eigenvalues --- 1.041481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.952 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.11148 -1.11148 Cosine: 0.952 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.09205782 RMS(Int)= 0.02749767 Iteration 2 RMS(Cart)= 0.04315817 RMS(Int)= 0.00159490 Iteration 3 RMS(Cart)= 0.00210272 RMS(Int)= 0.00009114 Iteration 4 RMS(Cart)= 0.00000362 RMS(Int)= 0.00009111 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78118 0.00068 -0.00600 0.00174 -0.00426 2.77692 R2 1.92617 -0.00026 -0.00083 -0.00083 -0.00166 1.92451 R3 1.92883 -0.00041 -0.00092 -0.00148 -0.00240 1.92643 R4 2.90141 -0.00186 -0.00553 -0.00815 -0.01367 2.88774 R5 2.90833 0.00177 -0.00415 0.00732 0.00317 2.91150 R6 2.07191 -0.00006 -0.00208 -0.00128 -0.00336 2.06855 R7 2.28568 0.00432 -0.00620 0.00139 -0.00481 2.28087 R8 2.58877 -0.00625 0.02393 0.00475 0.02867 2.61744 R9 2.90212 0.00012 -0.00117 0.00001 -0.00116 2.90097 R10 2.90552 -0.00046 -0.00039 -0.00048 -0.00086 2.90466 R11 2.07558 0.00051 -0.00195 0.00093 -0.00102 2.07456 R12 2.06485 -0.00026 0.00112 -0.00017 0.00095 2.06580 R13 2.07060 0.00032 -0.00095 0.00050 -0.00045 2.07015 R14 2.07467 0.00004 0.00020 0.00019 0.00039 2.07506 R15 2.07043 0.00006 -0.00037 0.00014 -0.00023 2.07020 R16 2.07427 -0.00000 -0.00082 -0.00043 -0.00124 2.07303 R17 2.06720 0.00049 0.00058 0.00103 0.00161 2.06882 R18 1.84731 -0.00129 -0.00683 -0.00447 -0.01130 1.83602 A1 1.91195 0.00013 0.01299 0.00801 0.02082 1.93277 A2 1.91397 -0.00021 0.00346 -0.00037 0.00290 1.91687 A3 1.86611 -0.00014 0.00889 0.00109 0.00962 1.87574 A4 1.89225 -0.00054 0.00243 0.00106 0.00322 1.89547 A5 1.94262 0.00082 -0.00796 0.00031 -0.00773 1.93488 A6 1.86974 -0.00006 0.00753 0.00347 0.01099 1.88073 A7 2.00962 -0.00020 -0.01044 -0.00319 -0.01369 1.99593 A8 1.84087 0.00013 0.00515 -0.00183 0.00332 1.84418 A9 1.90129 -0.00018 0.00545 0.00057 0.00610 1.90739 A10 2.16634 0.00104 0.01489 0.01335 0.02802 2.19436 A11 1.98445 -0.00179 -0.01705 -0.01488 -0.03212 1.95232 A12 2.12299 0.00097 -0.00095 0.00199 0.00089 2.12388 A13 1.92863 0.00099 -0.00502 0.00328 -0.00174 1.92689 A14 1.93710 -0.00020 -0.00272 0.00260 -0.00012 1.93699 A15 1.87851 -0.00022 -0.00214 -0.00221 -0.00436 1.87416 A16 1.93449 -0.00060 0.00909 -0.00033 0.00875 1.94324 A17 1.89480 -0.00004 0.00063 -0.00058 0.00002 1.89482 A18 1.88847 0.00007 0.00004 -0.00304 -0.00303 1.88544 A19 1.94713 -0.00017 -0.00549 -0.00306 -0.00854 1.93859 A20 1.92841 -0.00021 0.00537 0.00054 0.00591 1.93432 A21 1.93243 -0.00002 0.00055 -0.00073 -0.00019 1.93224 A22 1.89751 0.00022 -0.00275 0.00076 -0.00197 1.89554 A23 1.87636 0.00020 0.00182 0.00398 0.00580 1.88216 A24 1.87983 0.00000 0.00054 -0.00134 -0.00081 1.87901 A25 1.92853 -0.00016 0.00285 0.00023 0.00307 1.93159 A26 1.93476 0.00004 0.00292 0.00075 0.00366 1.93842 A27 1.95328 0.00021 -0.00650 0.00045 -0.00605 1.94723 A28 1.87539 0.00009 0.00171 0.00062 0.00229 1.87767 A29 1.87774 0.00001 -0.00221 -0.00038 -0.00260 1.87514 A30 1.89139 -0.00019 0.00141 -0.00172 -0.00030 1.89108 A31 1.84689 -0.00110 0.00599 -0.00242 0.00357 1.85047 D1 -0.94817 0.00004 -0.04367 -0.03585 -0.07966 -1.02783 D2 3.10750 0.00010 -0.02611 -0.03274 -0.05894 3.04857 D3 1.03074 -0.00011 -0.03289 -0.03574 -0.06869 0.96205 D4 1.09479 -0.00018 -0.02363 -0.03008 -0.05366 1.04113 D5 -1.13272 -0.00011 -0.00607 -0.02697 -0.03294 -1.16566 D6 3.07370 -0.00032 -0.01286 -0.02997 -0.04270 3.03101 D7 1.39125 0.00129 0.14905 0.15140 0.30037 1.69162 D8 -1.60509 -0.00054 0.17583 0.14790 0.32383 -1.28126 D9 -2.70327 0.00180 0.13253 0.15030 0.28273 -2.42054 D10 0.58358 -0.00003 0.15930 0.14680 0.30619 0.88976 D11 -0.60670 0.00154 0.13685 0.14783 0.28457 -0.32212 D12 2.68015 -0.00029 0.16362 0.14433 0.30803 2.98818 D13 -0.94348 -0.00054 -0.06851 -0.05502 -0.12346 -1.06695 D14 -3.09691 -0.00033 -0.07470 -0.05873 -0.13335 3.05292 D15 1.12283 -0.00017 -0.07189 -0.05519 -0.12700 0.99583 D16 -3.10582 -0.00034 -0.05673 -0.05421 -0.11102 3.06634 D17 1.02394 -0.00013 -0.06292 -0.05792 -0.12092 0.90303 D18 -1.03950 0.00004 -0.06011 -0.05437 -0.11456 -1.15406 D19 1.11432 -0.00024 -0.06057 -0.05023 -0.11080 1.00352 D20 -1.03910 -0.00003 -0.06676 -0.05394 -0.12069 -1.15979 D21 -3.10255 0.00013 -0.06395 -0.05040 -0.11434 3.06630 D22 3.01244 0.00114 -0.03186 -0.00057 -0.03212 2.98032 D23 0.01206 -0.00065 -0.00704 -0.00509 -0.01245 -0.00038 D24 0.97944 0.00014 -0.02722 -0.01528 -0.04250 0.93695 D25 3.09248 0.00016 -0.03071 -0.01601 -0.04673 3.04575 D26 -1.10955 0.00002 -0.02626 -0.01780 -0.04405 -1.15361 D27 3.13438 0.00016 -0.02784 -0.00988 -0.03773 3.09665 D28 -1.03576 0.00018 -0.03133 -0.01061 -0.04196 -1.07772 D29 1.04538 0.00004 -0.02688 -0.01240 -0.03928 1.00610 D30 -1.07691 -0.00014 -0.02209 -0.01415 -0.03623 -1.11313 D31 1.03613 -0.00012 -0.02558 -0.01488 -0.04046 0.99568 D32 3.11728 -0.00026 -0.02113 -0.01666 -0.03778 3.07950 D33 -3.13148 0.00032 0.00099 -0.01714 -0.01615 3.13556 D34 1.07453 0.00029 -0.00480 -0.01854 -0.02335 1.05117 D35 -1.03930 0.00036 -0.00418 -0.01718 -0.02136 -1.06066 D36 1.00165 -0.00038 0.00290 -0.02295 -0.02005 0.98160 D37 -1.07553 -0.00041 -0.00289 -0.02435 -0.02726 -1.10279 D38 3.09382 -0.00034 -0.00228 -0.02298 -0.02526 3.06856 D39 -1.07407 -0.00002 -0.00317 -0.02018 -0.02333 -1.09741 D40 3.13193 -0.00005 -0.00896 -0.02157 -0.03054 3.10139 D41 1.01811 0.00002 -0.00834 -0.02021 -0.02854 0.98956 Item Value Threshold Converged? Maximum Force 0.006253 0.002500 NO RMS Force 0.000989 0.001667 YES Maximum Displacement 0.619150 0.010000 NO RMS Displacement 0.116873 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469482 0.000000 3 C 2.434588 1.528124 0.000000 4 O 3.244658 2.438445 1.206986 0.000000 5 C 2.479022 1.540699 2.578956 3.636417 0.000000 6 C 2.967077 2.525753 3.914830 4.874277 1.535125 7 C 3.834842 2.536195 2.988139 3.807871 1.537081 8 O 2.980447 2.414498 1.385090 2.265330 2.920474 9 H 1.018408 2.063115 2.636384 3.096343 3.371775 10 H 1.019423 2.053020 2.629908 3.570584 2.737177 11 H 2.082979 1.094630 2.106330 2.550462 2.164709 12 H 2.672042 2.142305 2.845947 4.031703 1.097810 13 H 2.586337 2.731058 4.200436 5.166046 2.181381 14 H 3.931245 3.483869 4.744129 5.759667 2.180044 15 H 3.425430 2.827112 4.223111 4.981234 2.180501 16 H 4.647839 3.492401 4.012246 4.876641 2.179822 17 H 4.179236 2.796470 3.300109 3.845995 2.185876 18 H 4.137534 2.807432 2.660411 3.387942 2.190506 19 H 3.749656 3.230531 1.898785 2.289232 3.852717 6 7 8 9 10 6 C 0.000000 7 C 2.537025 0.000000 8 O 4.377740 3.324493 0.000000 9 H 3.858857 4.589840 3.344713 0.000000 10 H 3.389542 4.109015 2.668190 1.643101 0.000000 11 H 2.735140 2.820919 3.303642 2.353964 2.934693 12 H 2.152887 2.147613 2.652977 3.631105 2.502823 13 H 1.093174 3.492265 4.627076 3.447798 2.975155 14 H 1.095475 2.807220 5.003457 4.874705 4.181741 15 H 1.098073 2.773973 4.958809 4.140543 4.080313 16 H 2.762017 1.095501 4.133292 5.494059 4.825270 17 H 2.823434 1.096998 3.987435 4.795955 4.673905 18 H 3.496515 1.094770 2.762976 4.795305 4.269775 19 H 5.325947 4.075089 0.971578 3.919059 3.425965 11 12 13 14 15 11 H 0.000000 12 H 3.049200 0.000000 13 H 3.006557 2.524559 0.000000 14 H 3.766653 2.478716 1.777437 0.000000 15 H 2.590031 3.072139 1.770955 1.770780 0.000000 16 H 3.808858 2.507670 3.783702 2.584933 3.072351 17 H 2.639509 3.071020 3.809600 3.212730 2.614133 18 H 3.225125 2.480785 4.342971 3.792269 3.802015 19 H 3.992136 3.605399 5.578719 5.955520 5.852097 16 17 18 19 16 H 0.000000 17 H 1.769066 0.000000 18 H 1.765630 1.777118 0.000000 19 H 4.885282 4.657830 3.341901 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.074616 1.889926 0.138653 2 6 0 0.003812 0.512255 -0.366569 3 6 0 -1.354369 -0.158686 -0.165711 4 8 0 -2.220202 -0.261093 -1.000373 5 6 0 1.185471 -0.240651 0.274185 6 6 0 2.511574 0.450896 -0.071966 7 6 0 1.195545 -1.716506 -0.155196 8 8 0 -1.586787 -0.464402 1.165076 9 1 0 -0.800082 2.412228 -0.349255 10 1 0 -0.316738 1.881851 1.128872 11 1 0 0.151580 0.561890 -1.450044 12 1 0 1.046026 -0.204393 1.362499 13 1 0 2.483199 1.510882 0.193841 14 1 0 3.346519 -0.020162 0.458163 15 1 0 2.717476 0.379351 -1.148186 16 1 0 2.040971 -2.245437 0.298247 17 1 0 1.291797 -1.809702 -1.243982 18 1 0 0.281178 -2.232248 0.155393 19 1 0 -2.515884 -0.743618 1.217807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9065130 1.4834376 1.2265104 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.8554882831 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.363364832 A.U. after 15 cycles Convg = 0.3155D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012670022 RMS 0.001642627 Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.05D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00169 0.00232 0.00252 0.00686 0.00742 Eigenvalues --- 0.03471 0.03977 0.04095 0.04444 0.04647 Eigenvalues --- 0.04847 0.05298 0.05344 0.05415 0.05468 Eigenvalues --- 0.05590 0.05781 0.07114 0.15878 0.15930 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16028 Eigenvalues --- 0.16086 0.16670 0.17281 0.17534 0.19946 Eigenvalues --- 0.22669 0.24657 0.26875 0.27088 0.27467 Eigenvalues --- 0.31367 0.34304 0.34416 0.34565 0.34576 Eigenvalues --- 0.34590 0.34622 0.34696 0.35181 0.35781 Eigenvalues --- 0.36855 0.43933 0.43975 0.64619 0.90667 Eigenvalues --- 1.030401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.756 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.73197 0.26803 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01877331 RMS(Int)= 0.00021261 Iteration 2 RMS(Cart)= 0.00030011 RMS(Int)= 0.00008611 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77692 0.00070 0.00114 0.00138 0.00252 2.77944 R2 1.92451 -0.00020 0.00045 -0.00065 -0.00020 1.92431 R3 1.92643 -0.00052 0.00064 -0.00135 -0.00070 1.92573 R4 2.88774 0.00035 0.00366 -0.00572 -0.00206 2.88567 R5 2.91150 0.00142 -0.00085 0.00299 0.00215 2.91364 R6 2.06855 0.00055 0.00090 -0.00020 0.00070 2.06925 R7 2.28087 0.00480 0.00129 0.00229 0.00358 2.28445 R8 2.61744 -0.01267 -0.00769 -0.00398 -0.01166 2.60578 R9 2.90097 -0.00025 0.00031 -0.00060 -0.00029 2.90068 R10 2.90466 -0.00022 0.00023 -0.00028 -0.00005 2.90461 R11 2.07456 0.00097 0.00027 0.00128 0.00155 2.07611 R12 2.06580 -0.00016 -0.00025 0.00021 -0.00004 2.06576 R13 2.07015 0.00038 0.00012 0.00021 0.00033 2.07048 R14 2.07506 -0.00007 -0.00010 -0.00022 -0.00032 2.07473 R15 2.07020 0.00015 0.00006 0.00003 0.00009 2.07029 R16 2.07303 0.00032 0.00033 0.00008 0.00041 2.07344 R17 2.06882 0.00044 -0.00043 0.00134 0.00091 2.06973 R18 1.83602 0.00354 0.00303 -0.00236 0.00067 1.83668 A1 1.93277 -0.00081 -0.00558 -0.00005 -0.00562 1.92715 A2 1.91687 -0.00042 -0.00078 -0.00241 -0.00318 1.91369 A3 1.87574 -0.00002 -0.00258 -0.00134 -0.00389 1.87185 A4 1.89547 0.00135 -0.00086 0.01443 0.01361 1.90908 A5 1.93488 0.00004 0.00207 -0.00294 -0.00086 1.93402 A6 1.88073 -0.00055 -0.00295 -0.00118 -0.00413 1.87661 A7 1.99593 -0.00107 0.00367 -0.00815 -0.00449 1.99144 A8 1.84418 0.00007 -0.00089 -0.00108 -0.00197 1.84221 A9 1.90739 0.00017 -0.00163 -0.00071 -0.00237 1.90502 A10 2.19436 0.00104 -0.00751 0.01078 0.00281 2.19717 A11 1.95232 -0.00052 0.00861 -0.00561 0.00254 1.95486 A12 2.12388 0.00003 -0.00024 0.00244 0.00174 2.12562 A13 1.92689 0.00024 0.00047 -0.00025 0.00021 1.92711 A14 1.93699 0.00065 0.00003 0.00322 0.00325 1.94024 A15 1.87416 -0.00036 0.00117 -0.00296 -0.00179 1.87236 A16 1.94324 -0.00075 -0.00234 0.00164 -0.00071 1.94252 A17 1.89482 0.00015 -0.00001 -0.00098 -0.00099 1.89383 A18 1.88544 0.00008 0.00081 -0.00094 -0.00013 1.88531 A19 1.93859 -0.00007 0.00229 -0.00231 -0.00002 1.93857 A20 1.93432 -0.00059 -0.00158 -0.00113 -0.00272 1.93160 A21 1.93224 0.00009 0.00005 0.00097 0.00102 1.93326 A22 1.89554 0.00037 0.00053 -0.00014 0.00038 1.89592 A23 1.88216 0.00010 -0.00155 0.00262 0.00107 1.88323 A24 1.87901 0.00013 0.00022 0.00015 0.00037 1.87939 A25 1.93159 -0.00049 -0.00082 -0.00091 -0.00173 1.92987 A26 1.93842 0.00004 -0.00098 0.00101 0.00003 1.93846 A27 1.94723 0.00090 0.00162 0.00191 0.00354 1.95076 A28 1.87767 0.00007 -0.00061 0.00061 -0.00000 1.87767 A29 1.87514 -0.00004 0.00070 -0.00027 0.00043 1.87558 A30 1.89108 -0.00052 0.00008 -0.00248 -0.00240 1.88869 A31 1.85047 -0.00168 -0.00096 0.00199 0.00103 1.85150 D1 -1.02783 -0.00003 0.02135 -0.02994 -0.00856 -1.03639 D2 3.04857 0.00034 0.01580 -0.02789 -0.01210 3.03647 D3 0.96205 0.00045 0.01841 -0.02458 -0.00618 0.95587 D4 1.04113 -0.00081 0.01438 -0.03313 -0.01873 1.02239 D5 -1.16566 -0.00045 0.00883 -0.03108 -0.02227 -1.18793 D6 3.03101 -0.00033 0.01144 -0.02778 -0.01635 3.01466 D7 1.69162 0.00184 -0.08051 0.10342 0.02295 1.71457 D8 -1.28126 -0.00173 -0.08679 0.05291 -0.03392 -1.31518 D9 -2.42054 0.00218 -0.07578 0.10496 0.02921 -2.39133 D10 0.88976 -0.00139 -0.08207 0.05445 -0.02766 0.86211 D11 -0.32212 0.00181 -0.07627 0.09855 0.02231 -0.29982 D12 2.98818 -0.00176 -0.08256 0.04803 -0.03456 2.95362 D13 -1.06695 0.00047 0.03309 -0.00789 0.02519 -1.04176 D14 3.05292 0.00081 0.03574 -0.01208 0.02365 3.07657 D15 0.99583 0.00057 0.03404 -0.01096 0.02307 1.01890 D16 3.06634 -0.00055 0.02976 -0.01864 0.01114 3.07749 D17 0.90303 -0.00022 0.03241 -0.02283 0.00960 0.91263 D18 -1.15406 -0.00046 0.03071 -0.02171 0.00902 -1.14504 D19 1.00352 -0.00008 0.02970 -0.01156 0.01814 1.02166 D20 -1.15979 0.00026 0.03235 -0.01575 0.01659 -1.14320 D21 3.06630 0.00002 0.03065 -0.01463 0.01601 3.08231 D22 2.98032 0.00255 0.00861 0.03377 0.04233 3.02265 D23 -0.00038 -0.00097 0.00334 -0.01537 -0.01198 -0.01237 D24 0.93695 -0.00016 0.01139 -0.00702 0.00437 0.94132 D25 3.04575 -0.00013 0.01252 -0.00952 0.00301 3.04876 D26 -1.15361 -0.00030 0.01181 -0.00944 0.00237 -1.15124 D27 3.09665 0.00032 0.01011 -0.00190 0.00821 3.10486 D28 -1.07772 0.00034 0.01125 -0.00440 0.00684 -1.07088 D29 1.00610 0.00017 0.01053 -0.00432 0.00620 1.01231 D30 -1.11313 0.00006 0.00971 -0.00270 0.00701 -1.10613 D31 0.99568 0.00008 0.01084 -0.00520 0.00564 1.00132 D32 3.07950 -0.00009 0.01013 -0.00512 0.00500 3.08450 D33 3.13556 -0.00008 0.00433 -0.00569 -0.00137 3.13420 D34 1.05117 0.00012 0.00626 -0.00652 -0.00026 1.05092 D35 -1.06066 0.00013 0.00572 -0.00537 0.00035 -1.06031 D36 0.98160 -0.00032 0.00537 -0.00886 -0.00348 0.97812 D37 -1.10279 -0.00011 0.00731 -0.00968 -0.00237 -1.10516 D38 3.06856 -0.00010 0.00677 -0.00854 -0.00177 3.06680 D39 -1.09741 -0.00010 0.00625 -0.00802 -0.00177 -1.09918 D40 3.10139 0.00010 0.00819 -0.00885 -0.00066 3.10073 D41 0.98956 0.00011 0.00765 -0.00771 -0.00006 0.98950 Item Value Threshold Converged? Maximum Force 0.012670 0.002500 NO RMS Force 0.001643 0.001667 YES Maximum Displacement 0.083502 0.010000 NO RMS Displacement 0.018772 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470816 0.000000 3 C 2.446607 1.527033 0.000000 4 O 3.269984 2.440804 1.208881 0.000000 5 C 2.480319 1.541834 2.575254 3.628584 0.000000 6 C 2.953365 2.526750 3.912688 4.873222 1.534973 7 C 3.839149 2.539942 2.992321 3.794747 1.537054 8 O 3.012086 2.410642 1.378918 2.262538 2.901677 9 H 1.018300 2.060395 2.650948 3.130321 3.370274 10 H 1.019051 2.051739 2.634018 3.586383 2.745947 11 H 2.081366 1.094999 2.104142 2.548534 2.164236 12 H 2.682134 2.142539 2.836236 4.020388 1.098630 13 H 2.570418 2.733729 4.197837 5.172368 2.181217 14 H 3.922028 3.483989 4.739095 5.752610 2.178078 15 H 3.403255 2.827575 4.225381 4.983490 2.180974 16 H 4.649293 3.494719 4.014725 4.862709 2.178586 17 H 4.178128 2.800720 3.309422 3.837026 2.186041 18 H 4.153653 2.814759 2.668569 3.371252 2.193370 19 H 3.795074 3.229893 1.894365 2.286950 3.829673 6 7 8 9 10 6 C 0.000000 7 C 2.536261 0.000000 8 O 4.360977 3.303231 0.000000 9 H 3.843567 4.590718 3.387193 0.000000 10 H 3.382782 4.123731 2.704120 1.640366 0.000000 11 H 2.742696 2.815499 3.295444 2.344883 2.931293 12 H 2.152624 2.148096 2.629875 3.639573 2.521878 13 H 1.093152 3.491798 4.614528 3.433457 2.959461 14 H 1.095649 2.800889 4.980721 4.863585 4.181561 15 H 1.097902 2.776646 4.945020 4.113999 4.066159 16 H 2.758054 1.095550 4.109269 5.492739 4.839373 17 H 2.823777 1.097215 3.971050 4.789889 4.682295 18 H 3.497867 1.095252 2.745218 4.808948 4.296500 19 H 5.307859 4.038143 0.971931 3.983116 3.474775 11 12 13 14 15 11 H 0.000000 12 H 3.049270 0.000000 13 H 3.022655 2.521320 0.000000 14 H 3.771064 2.477860 1.777804 0.000000 15 H 2.596769 3.072672 1.771489 1.771023 0.000000 16 H 3.804106 2.507192 3.778423 2.574234 3.072771 17 H 2.633511 3.071846 3.811913 3.207256 2.618112 18 H 3.219128 2.484306 4.345128 3.787609 3.805822 19 H 3.985716 3.578197 5.570597 5.927440 5.836824 16 17 18 19 16 H 0.000000 17 H 1.769281 0.000000 18 H 1.766338 1.776145 0.000000 19 H 4.843299 4.626831 3.300569 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.040824 1.905357 0.134849 2 6 0 0.001937 0.521849 -0.362520 3 6 0 -1.361580 -0.133617 -0.155110 4 8 0 -2.226374 -0.250340 -0.991709 5 6 0 1.175416 -0.252003 0.271001 6 6 0 2.509364 0.429186 -0.064717 7 6 0 1.173141 -1.723868 -0.171880 8 8 0 -1.576576 -0.472628 1.164081 9 1 0 -0.753818 2.438630 -0.359311 10 1 0 -0.292553 1.906827 1.122317 11 1 0 0.144583 0.565763 -1.447300 12 1 0 1.034223 -0.224594 1.360176 13 1 0 2.493626 1.485014 0.218057 14 1 0 3.336904 -0.061291 0.459742 15 1 0 2.715931 0.371243 -1.141453 16 1 0 2.014635 -2.262452 0.277614 17 1 0 1.269869 -1.807973 -1.261583 18 1 0 0.254571 -2.237777 0.130944 19 1 0 -2.498276 -0.776424 1.217238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8905276 1.4910079 1.2265838 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.8894482526 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.363862935 A.U. after 12 cycles Convg = 0.6285D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009667018 RMS 0.001162067 Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.10D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00174 0.00231 0.00250 0.00653 0.00750 Eigenvalues --- 0.03454 0.03683 0.04191 0.04365 0.04673 Eigenvalues --- 0.04788 0.05226 0.05328 0.05427 0.05454 Eigenvalues --- 0.05521 0.05796 0.07051 0.15706 0.15938 Eigenvalues --- 0.15990 0.16000 0.16002 0.16008 0.16022 Eigenvalues --- 0.16054 0.16649 0.16735 0.17587 0.20123 Eigenvalues --- 0.22560 0.24834 0.26816 0.27062 0.27476 Eigenvalues --- 0.31422 0.34251 0.34369 0.34555 0.34576 Eigenvalues --- 0.34590 0.34610 0.34703 0.35158 0.35724 Eigenvalues --- 0.36659 0.43935 0.44086 0.57556 0.74074 Eigenvalues --- 1.024351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.887 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.68372 -0.68372 Cosine: 0.887 > 0.500 Length: 1.127 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.04277578 RMS(Int)= 0.00249580 Iteration 2 RMS(Cart)= 0.00236796 RMS(Int)= 0.00014422 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00014413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77944 0.00065 0.00172 0.00099 0.00272 2.78216 R2 1.92431 0.00013 -0.00014 0.00014 -0.00000 1.92430 R3 1.92573 0.00019 -0.00048 0.00020 -0.00028 1.92544 R4 2.88567 0.00031 -0.00141 -0.00551 -0.00691 2.87876 R5 2.91364 0.00126 0.00147 0.00498 0.00645 2.92009 R6 2.06925 0.00041 0.00048 0.00041 0.00089 2.07014 R7 2.28445 0.00219 0.00245 0.00056 0.00301 2.28747 R8 2.60578 -0.00967 -0.00797 -0.00638 -0.01436 2.59142 R9 2.90068 -0.00011 -0.00020 -0.00081 -0.00100 2.89967 R10 2.90461 -0.00034 -0.00004 -0.00175 -0.00179 2.90282 R11 2.07611 0.00047 0.00106 0.00086 0.00192 2.07803 R12 2.06576 -0.00029 -0.00003 -0.00056 -0.00059 2.06517 R13 2.07048 0.00030 0.00022 0.00056 0.00078 2.07126 R14 2.07473 0.00002 -0.00022 -0.00005 -0.00027 2.07447 R15 2.07029 0.00010 0.00006 0.00007 0.00014 2.07043 R16 2.07344 0.00023 0.00028 0.00037 0.00065 2.07409 R17 2.06973 0.00005 0.00062 0.00085 0.00147 2.07120 R18 1.83668 0.00336 0.00046 0.00043 0.00089 1.83757 A1 1.92715 -0.00046 -0.00384 -0.00046 -0.00433 1.92282 A2 1.91369 -0.00002 -0.00217 -0.00115 -0.00335 1.91034 A3 1.87185 -0.00015 -0.00266 -0.00296 -0.00568 1.86617 A4 1.90908 0.00013 0.00930 0.01110 0.02039 1.92948 A5 1.93402 0.00045 -0.00059 -0.00139 -0.00190 1.93213 A6 1.87661 -0.00017 -0.00282 0.00347 0.00059 1.87720 A7 1.99144 -0.00050 -0.00307 -0.01411 -0.01721 1.97423 A8 1.84221 0.00019 -0.00135 0.00213 0.00066 1.84287 A9 1.90502 -0.00011 -0.00162 -0.00016 -0.00183 1.90319 A10 2.19717 0.00014 0.00192 0.00982 0.01098 2.20815 A11 1.95486 -0.00029 0.00174 -0.01032 -0.00935 1.94551 A12 2.12562 0.00025 0.00119 0.00203 0.00244 2.12806 A13 1.92711 0.00040 0.00015 0.00104 0.00118 1.92829 A14 1.94024 0.00035 0.00222 0.00194 0.00416 1.94441 A15 1.87236 -0.00025 -0.00123 -0.00230 -0.00353 1.86883 A16 1.94252 -0.00075 -0.00049 -0.00077 -0.00127 1.94125 A17 1.89383 0.00011 -0.00068 0.00023 -0.00045 1.89338 A18 1.88531 0.00014 -0.00009 -0.00026 -0.00034 1.88497 A19 1.93857 0.00001 -0.00001 -0.00209 -0.00211 1.93646 A20 1.93160 -0.00039 -0.00186 -0.00124 -0.00310 1.92850 A21 1.93326 0.00003 0.00070 0.00037 0.00107 1.93433 A22 1.89592 0.00029 0.00026 0.00171 0.00196 1.89788 A23 1.88323 0.00002 0.00073 0.00204 0.00278 1.88600 A24 1.87939 0.00005 0.00025 -0.00064 -0.00039 1.87900 A25 1.92987 -0.00031 -0.00118 -0.00135 -0.00253 1.92733 A26 1.93846 -0.00001 0.00002 0.00108 0.00111 1.93957 A27 1.95076 0.00053 0.00242 0.00237 0.00478 1.95555 A28 1.87767 0.00004 -0.00000 0.00008 0.00008 1.87776 A29 1.87558 -0.00001 0.00029 -0.00015 0.00014 1.87572 A30 1.88869 -0.00026 -0.00164 -0.00216 -0.00380 1.88488 A31 1.85150 -0.00145 0.00070 -0.00306 -0.00236 1.84914 D1 -1.03639 0.00004 -0.00585 -0.03520 -0.04106 -1.07745 D2 3.03647 0.00026 -0.00827 -0.02415 -0.03245 3.00402 D3 0.95587 0.00024 -0.00422 -0.02528 -0.02950 0.92637 D4 1.02239 -0.00042 -0.01281 -0.03980 -0.05259 0.96980 D5 -1.18793 -0.00020 -0.01523 -0.02875 -0.04398 -1.23191 D6 3.01466 -0.00023 -0.01118 -0.02988 -0.04103 2.97362 D7 1.71457 0.00073 0.01569 0.14675 0.16255 1.87712 D8 -1.31518 -0.00027 -0.02319 0.13137 0.10819 -1.20700 D9 -2.39133 0.00107 0.01997 0.14324 0.16321 -2.22812 D10 0.86211 0.00006 -0.01891 0.12785 0.10884 0.97094 D11 -0.29982 0.00077 0.01525 0.13634 0.15163 -0.14819 D12 2.95362 -0.00024 -0.02363 0.12095 0.09726 3.05088 D13 -1.04176 -0.00012 0.01722 -0.02796 -0.01073 -1.05248 D14 3.07657 0.00030 0.01617 -0.02909 -0.01292 3.06365 D15 1.01890 0.00009 0.01577 -0.02847 -0.01269 1.00621 D16 3.07749 -0.00027 0.00762 -0.03092 -0.02329 3.05420 D17 0.91263 0.00015 0.00656 -0.03205 -0.02548 0.88715 D18 -1.14504 -0.00006 0.00617 -0.03143 -0.02525 -1.17029 D19 1.02166 -0.00012 0.01240 -0.02464 -0.01226 1.00940 D20 -1.14320 0.00030 0.01134 -0.02577 -0.01445 -1.15766 D21 3.08231 0.00009 0.01095 -0.02515 -0.01422 3.06809 D22 3.02265 0.00099 0.02894 0.02012 0.04893 3.07158 D23 -0.01237 0.00004 -0.00819 0.00484 -0.00323 -0.01559 D24 0.94132 -0.00007 0.00299 0.00084 0.00383 0.94515 D25 3.04876 0.00005 0.00206 0.00077 0.00283 3.05159 D26 -1.15124 -0.00012 0.00162 -0.00059 0.00103 -1.15021 D27 3.10486 0.00014 0.00561 0.00354 0.00915 3.11401 D28 -1.07088 0.00026 0.00468 0.00347 0.00814 -1.06273 D29 1.01231 0.00009 0.00424 0.00210 0.00634 1.01865 D30 -1.10613 -0.00006 0.00479 0.00290 0.00769 -1.09843 D31 1.00132 0.00006 0.00386 0.00283 0.00669 1.00801 D32 3.08450 -0.00011 0.00342 0.00147 0.00489 3.08939 D33 3.13420 -0.00003 -0.00093 -0.00558 -0.00651 3.12768 D34 1.05092 0.00013 -0.00018 -0.00550 -0.00568 1.04524 D35 -1.06031 0.00011 0.00024 -0.00513 -0.00489 -1.06520 D36 0.97812 -0.00026 -0.00238 -0.00777 -0.01015 0.96796 D37 -1.10516 -0.00010 -0.00162 -0.00769 -0.00932 -1.11448 D38 3.06680 -0.00013 -0.00121 -0.00732 -0.00853 3.05827 D39 -1.09918 -0.00005 -0.00121 -0.00743 -0.00864 -1.10782 D40 3.10073 0.00011 -0.00045 -0.00735 -0.00781 3.09292 D41 0.98950 0.00008 -0.00004 -0.00698 -0.00702 0.98249 Item Value Threshold Converged? Maximum Force 0.009667 0.002500 NO RMS Force 0.001162 0.001667 YES Maximum Displacement 0.294198 0.010000 NO RMS Displacement 0.042787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472254 0.000000 3 C 2.462279 1.523374 0.000000 4 O 3.357990 2.445518 1.210475 0.000000 5 C 2.482704 1.545245 2.560604 3.574915 0.000000 6 C 2.962300 2.530160 3.901970 4.834794 1.534442 7 C 3.842771 2.545599 2.964513 3.668608 1.536107 8 O 2.956238 2.393826 1.371320 2.258662 2.920216 9 H 1.018297 2.058709 2.686576 3.274492 3.369773 10 H 1.018901 2.050589 2.629319 3.651526 2.765618 11 H 2.083394 1.095471 2.101820 2.543846 2.166232 12 H 2.675428 2.143582 2.828721 3.987459 1.099648 13 H 2.579978 2.736328 4.196788 5.177520 2.178998 14 H 3.929813 3.486563 4.723704 5.694276 2.175678 15 H 3.415134 2.830906 4.211003 4.931518 2.181170 16 H 4.649663 3.498647 3.990365 4.736931 2.175971 17 H 4.186184 2.805103 3.273807 3.687433 2.186261 18 H 4.161004 2.827273 2.647044 3.234629 2.196528 19 H 3.778993 3.217321 1.886493 2.280601 3.823922 6 7 8 9 10 6 C 0.000000 7 C 2.533939 0.000000 8 O 4.369521 3.350852 0.000000 9 H 3.838332 4.593689 3.340311 0.000000 10 H 3.423135 4.132386 2.616669 1.636808 0.000000 11 H 2.739621 2.827814 3.287093 2.333199 2.929300 12 H 2.152573 2.147760 2.649999 3.638886 2.536513 13 H 1.092840 3.488647 4.604843 3.427586 3.008191 14 H 1.096064 2.792198 4.998494 4.859978 4.224406 15 H 1.097761 2.777914 4.953383 4.105931 4.101988 16 H 2.748756 1.095623 4.167201 5.492066 4.852914 17 H 2.826663 1.097559 4.006781 4.791360 4.691596 18 H 3.498445 1.096031 2.813292 4.823351 4.297886 19 H 5.302253 4.029960 0.972401 3.988227 3.432431 11 12 13 14 15 11 H 0.000000 12 H 3.049867 0.000000 13 H 3.017436 2.516139 0.000000 14 H 3.768377 2.477416 1.779141 0.000000 15 H 2.593869 3.073422 1.772910 1.770992 0.000000 16 H 3.811629 2.507765 3.767564 2.556770 3.066457 17 H 2.646598 3.072573 3.815382 3.204670 2.625102 18 H 3.241580 2.485628 4.345365 3.779503 3.810192 19 H 3.976425 3.578840 5.565589 5.922132 5.827622 16 17 18 19 16 H 0.000000 17 H 1.769670 0.000000 18 H 1.767116 1.774605 0.000000 19 H 4.843749 4.608451 3.297732 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007670 1.927704 0.050065 2 6 0 0.005457 0.521476 -0.385691 3 6 0 -1.355766 -0.122482 -0.155346 4 8 0 -2.165348 -0.419090 -1.004964 5 6 0 1.162845 -0.248685 0.288911 6 6 0 2.513320 0.377815 -0.082876 7 6 0 1.125565 -1.742271 -0.068070 8 8 0 -1.617386 -0.278548 1.181709 9 1 0 -0.686630 2.457372 -0.493438 10 1 0 -0.302839 1.978449 1.023954 11 1 0 0.155200 0.513198 -1.470847 12 1 0 1.022641 -0.155410 1.375588 13 1 0 2.525092 1.446086 0.147253 14 1 0 3.326803 -0.109758 0.466554 15 1 0 2.717114 0.258364 -1.154920 16 1 0 1.960254 -2.269856 0.406628 17 1 0 1.211824 -1.892276 -1.151903 18 1 0 0.199255 -2.222456 0.267572 19 1 0 -2.521683 -0.631662 1.237575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8589488 1.5052225 1.2357213 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2536999459 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.364265481 A.U. after 13 cycles Convg = 0.6298D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004426588 RMS 0.000649644 Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00231 0.00238 0.00628 0.00748 Eigenvalues --- 0.03401 0.03473 0.04237 0.04396 0.04682 Eigenvalues --- 0.04880 0.05301 0.05411 0.05458 0.05506 Eigenvalues --- 0.05739 0.06127 0.06984 0.15420 0.15940 Eigenvalues --- 0.15996 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16091 0.16528 0.16745 0.17631 0.20007 Eigenvalues --- 0.22547 0.25126 0.26812 0.27052 0.27484 Eigenvalues --- 0.31500 0.34334 0.34351 0.34557 0.34578 Eigenvalues --- 0.34590 0.34612 0.34730 0.35233 0.35714 Eigenvalues --- 0.38474 0.43934 0.44118 0.52577 0.70585 Eigenvalues --- 1.030351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.812 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.47354 -0.47354 Cosine: 0.812 > 0.500 Length: 1.232 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02863182 RMS(Int)= 0.00115287 Iteration 2 RMS(Cart)= 0.00114967 RMS(Int)= 0.00005610 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00005608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005608 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78216 -0.00008 0.00129 -0.00106 0.00023 2.78239 R2 1.92430 0.00031 -0.00000 0.00066 0.00066 1.92496 R3 1.92544 0.00039 -0.00013 0.00071 0.00057 1.92602 R4 2.87876 0.00182 -0.00327 0.00504 0.00177 2.88053 R5 2.92009 0.00051 0.00305 0.00122 0.00428 2.92437 R6 2.07014 0.00005 0.00042 -0.00017 0.00025 2.07039 R7 2.28747 -0.00009 0.00143 -0.00019 0.00124 2.28871 R8 2.59142 -0.00443 -0.00680 -0.00446 -0.01126 2.58016 R9 2.89967 0.00002 -0.00048 0.00030 -0.00017 2.89950 R10 2.90282 0.00010 -0.00085 0.00031 -0.00054 2.90228 R11 2.07803 -0.00010 0.00091 -0.00058 0.00033 2.07836 R12 2.06517 -0.00008 -0.00028 -0.00010 -0.00037 2.06479 R13 2.07126 0.00007 0.00037 0.00009 0.00047 2.07173 R14 2.07447 0.00010 -0.00013 0.00028 0.00015 2.07462 R15 2.07043 0.00004 0.00006 0.00006 0.00012 2.07055 R16 2.07409 -0.00008 0.00031 -0.00055 -0.00025 2.07384 R17 2.07120 -0.00031 0.00070 -0.00041 0.00028 2.07148 R18 1.83757 0.00306 0.00042 0.00345 0.00387 1.84144 A1 1.92282 -0.00012 -0.00205 -0.00106 -0.00312 1.91969 A2 1.91034 0.00014 -0.00159 0.00029 -0.00132 1.90903 A3 1.86617 -0.00011 -0.00269 -0.00133 -0.00405 1.86212 A4 1.92948 0.00001 0.00966 0.00436 0.01400 1.94348 A5 1.93213 0.00009 -0.00090 0.00068 -0.00013 1.93200 A6 1.87720 0.00001 0.00028 0.00065 0.00088 1.87807 A7 1.97423 -0.00006 -0.00815 -0.00442 -0.01259 1.96164 A8 1.84287 0.00010 0.00031 0.00079 0.00097 1.84384 A9 1.90319 -0.00016 -0.00087 -0.00193 -0.00284 1.90035 A10 2.20815 -0.00112 0.00520 -0.00437 0.00056 2.20871 A11 1.94551 0.00138 -0.00443 0.00526 0.00056 1.94607 A12 2.12806 -0.00028 0.00116 -0.00112 -0.00024 2.12782 A13 1.92829 0.00001 0.00056 0.00018 0.00074 1.92903 A14 1.94441 0.00025 0.00197 -0.00070 0.00128 1.94568 A15 1.86883 -0.00009 -0.00167 -0.00027 -0.00194 1.86690 A16 1.94125 -0.00032 -0.00060 -0.00031 -0.00092 1.94034 A17 1.89338 0.00005 -0.00021 0.00003 -0.00019 1.89319 A18 1.88497 0.00011 -0.00016 0.00111 0.00095 1.88593 A19 1.93646 0.00024 -0.00100 0.00221 0.00122 1.93768 A20 1.92850 -0.00005 -0.00147 0.00015 -0.00132 1.92718 A21 1.93433 -0.00012 0.00051 -0.00131 -0.00080 1.93353 A22 1.89788 0.00001 0.00093 0.00061 0.00154 1.89943 A23 1.88600 -0.00011 0.00131 -0.00150 -0.00018 1.88582 A24 1.87900 0.00002 -0.00018 -0.00025 -0.00044 1.87856 A25 1.92733 -0.00004 -0.00120 0.00043 -0.00077 1.92657 A26 1.93957 -0.00011 0.00052 -0.00081 -0.00029 1.93928 A27 1.95555 0.00018 0.00227 0.00034 0.00260 1.95815 A28 1.87776 0.00003 0.00004 0.00053 0.00057 1.87832 A29 1.87572 -0.00002 0.00007 0.00023 0.00030 1.87602 A30 1.88488 -0.00004 -0.00180 -0.00070 -0.00250 1.88238 A31 1.84914 -0.00025 -0.00112 0.00027 -0.00084 1.84829 D1 -1.07745 0.00006 -0.01944 0.00660 -0.01285 -1.09031 D2 3.00402 0.00007 -0.01537 0.00862 -0.00677 2.99725 D3 0.92637 0.00020 -0.01397 0.01017 -0.00379 0.92258 D4 0.96980 -0.00005 -0.02490 0.00453 -0.02037 0.94944 D5 -1.23191 -0.00005 -0.02082 0.00655 -0.01428 -1.24619 D6 2.97362 0.00009 -0.01943 0.00810 -0.01130 2.96232 D7 1.87712 0.00006 0.07698 0.02531 0.10237 1.97950 D8 -1.20700 0.00050 0.05123 0.02973 0.08100 -1.12599 D9 -2.22812 0.00014 0.07729 0.02629 0.10355 -2.12458 D10 0.97094 0.00059 0.05154 0.03071 0.08218 1.05312 D11 -0.14819 -0.00003 0.07180 0.02197 0.09378 -0.05441 D12 3.05088 0.00042 0.04606 0.02639 0.07241 3.12329 D13 -1.05248 0.00002 -0.00508 0.00396 -0.00111 -1.05359 D14 3.06365 0.00025 -0.00612 0.00473 -0.00138 3.06227 D15 1.00621 0.00004 -0.00601 0.00394 -0.00206 1.00414 D16 3.05420 -0.00002 -0.01103 0.00100 -0.01001 3.04419 D17 0.88715 0.00021 -0.01207 0.00177 -0.01028 0.87686 D18 -1.17029 -0.00000 -0.01196 0.00098 -0.01097 -1.18126 D19 1.00940 -0.00000 -0.00581 0.00398 -0.00185 1.00755 D20 -1.15766 0.00023 -0.00684 0.00475 -0.00212 -1.15978 D21 3.06809 0.00001 -0.00674 0.00395 -0.00280 3.06528 D22 3.07158 0.00004 0.02317 0.00547 0.02858 3.10016 D23 -0.01559 0.00050 -0.00153 0.00979 0.00832 -0.00727 D24 0.94515 -0.00013 0.00182 -0.00393 -0.00211 0.94304 D25 3.05159 0.00002 0.00134 -0.00159 -0.00025 3.05134 D26 -1.15021 -0.00007 0.00049 -0.00264 -0.00216 -1.15237 D27 3.11401 -0.00003 0.00433 -0.00492 -0.00059 3.11343 D28 -1.06273 0.00011 0.00386 -0.00258 0.00128 -1.06146 D29 1.01865 0.00003 0.00300 -0.00364 -0.00063 1.01802 D30 -1.09843 -0.00005 0.00364 -0.00372 -0.00008 -1.09851 D31 1.00801 0.00009 0.00317 -0.00138 0.00179 1.00979 D32 3.08939 0.00000 0.00231 -0.00244 -0.00012 3.08927 D33 3.12768 -0.00010 -0.00308 0.00133 -0.00176 3.12592 D34 1.04524 -0.00004 -0.00269 0.00090 -0.00179 1.04345 D35 -1.06520 -0.00003 -0.00232 0.00214 -0.00018 -1.06538 D36 0.96796 -0.00005 -0.00481 0.00183 -0.00298 0.96499 D37 -1.11448 0.00001 -0.00441 0.00141 -0.00300 -1.11748 D38 3.05827 0.00002 -0.00404 0.00264 -0.00140 3.05687 D39 -1.10782 0.00000 -0.00409 0.00128 -0.00281 -1.11063 D40 3.09292 0.00006 -0.00370 0.00086 -0.00283 3.09009 D41 0.98249 0.00007 -0.00332 0.00210 -0.00123 0.98126 Item Value Threshold Converged? Maximum Force 0.004427 0.002500 NO RMS Force 0.000650 0.001667 YES Maximum Displacement 0.186514 0.010000 NO RMS Displacement 0.028618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472375 0.000000 3 C 2.475041 1.524310 0.000000 4 O 3.409595 2.447284 1.211131 0.000000 5 C 2.484578 1.547508 2.552570 3.534961 0.000000 6 C 2.965636 2.532595 3.897541 4.805663 1.534349 7 C 3.844766 2.548345 2.948155 3.582183 1.535823 8 O 2.924582 2.390271 1.365360 2.253770 2.949005 9 H 1.018646 2.056937 2.705399 3.356601 3.370444 10 H 1.019204 2.050012 2.635659 3.697157 2.773060 11 H 2.084244 1.095604 2.103465 2.542934 2.166221 12 H 2.674762 2.144211 2.822260 3.957154 1.099823 13 H 2.584026 2.738545 4.198772 5.175367 2.179640 14 H 3.932872 3.488646 4.715929 5.651378 2.174825 15 H 3.419758 2.833472 4.205583 4.896678 2.180570 16 H 4.650941 3.501006 3.974837 4.648868 2.175211 17 H 4.187831 2.806562 3.255673 3.591759 2.185705 18 H 4.165326 2.832225 2.630724 3.136748 2.198238 19 H 3.773697 3.216545 1.882212 2.274420 3.834427 6 7 8 9 10 6 C 0.000000 7 C 2.532834 0.000000 8 O 4.389602 3.402239 0.000000 9 H 3.838818 4.594520 3.298057 0.000000 10 H 3.435758 4.136975 2.572064 1.634872 0.000000 11 H 2.739078 2.829612 3.284838 2.330415 2.928954 12 H 2.152484 2.148354 2.680657 3.639162 2.542919 13 H 1.092642 3.488107 4.611702 3.428711 3.024370 14 H 1.096311 2.789319 5.027197 4.860886 4.237788 15 H 1.097842 2.775691 4.971904 4.106507 4.113601 16 H 2.745448 1.095686 4.225007 5.492280 4.859284 17 H 2.826474 1.097429 4.048874 4.790384 4.694673 18 H 3.498806 1.096181 2.877847 4.827790 4.302141 19 H 5.311254 4.044743 0.974448 3.980423 3.420150 11 12 13 14 15 11 H 0.000000 12 H 3.049199 0.000000 13 H 3.015958 2.516926 0.000000 14 H 3.767858 2.476885 1.780164 0.000000 15 H 2.593676 3.073079 1.772700 1.770972 0.000000 16 H 3.812238 2.508885 3.764912 2.551057 3.061535 17 H 2.647581 3.072728 3.814935 3.203588 2.623714 18 H 3.246076 2.488191 4.347089 3.777242 3.809158 19 H 3.974538 3.592859 5.573350 5.933742 5.833804 16 17 18 19 16 H 0.000000 17 H 1.769984 0.000000 18 H 1.767485 1.773007 0.000000 19 H 4.863417 4.616976 3.317428 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012511 1.938036 -0.014603 2 6 0 0.009450 0.517681 -0.402510 3 6 0 -1.351888 -0.122142 -0.155712 4 8 0 -2.117620 -0.536058 -0.997832 5 6 0 1.155956 -0.244660 0.303991 6 6 0 2.516261 0.350112 -0.083365 7 6 0 1.101661 -1.749205 0.000436 8 8 0 -1.659994 -0.145858 1.174219 9 1 0 -0.653837 2.456187 -0.584813 10 1 0 -0.299120 2.025338 0.951855 11 1 0 0.166453 0.469661 -1.485742 12 1 0 1.012042 -0.109802 1.385986 13 1 0 2.542310 1.425702 0.107146 14 1 0 3.320009 -0.129850 0.487181 15 1 0 2.722800 0.188379 -1.149405 16 1 0 1.929496 -2.268608 0.495853 17 1 0 1.188100 -1.938436 -1.077094 18 1 0 0.169187 -2.208470 0.348547 19 1 0 -2.552740 -0.531748 1.234575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8412690 1.5149936 1.2368288 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.3591416903 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.364413296 A.U. after 13 cycles Convg = 0.4479D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001332366 RMS 0.000307309 Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00231 0.00234 0.00584 0.00727 Eigenvalues --- 0.03411 0.03545 0.04292 0.04422 0.04681 Eigenvalues --- 0.04900 0.05292 0.05420 0.05462 0.05534 Eigenvalues --- 0.05812 0.06427 0.06884 0.15283 0.15922 Eigenvalues --- 0.15995 0.16003 0.16004 0.16007 0.16017 Eigenvalues --- 0.16094 0.16425 0.16784 0.17657 0.19884 Eigenvalues --- 0.21853 0.24827 0.26809 0.27089 0.27537 Eigenvalues --- 0.31510 0.34332 0.34348 0.34558 0.34577 Eigenvalues --- 0.34586 0.34608 0.34713 0.35269 0.35887 Eigenvalues --- 0.37233 0.43935 0.44044 0.56465 0.68728 Eigenvalues --- 1.029591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.423 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.96665 -1.29711 0.36841 0.09094 -0.19280 DIIS coeff's: 0.06392 Cosine: 0.779 > 0.500 Length: 1.525 GDIIS step was calculated using 6 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02808693 RMS(Int)= 0.00097544 Iteration 2 RMS(Cart)= 0.00107612 RMS(Int)= 0.00003457 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00003456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78239 -0.00064 -0.00071 -0.00269 -0.00340 2.77899 R2 1.92496 0.00012 0.00047 -0.00018 0.00030 1.92526 R3 1.92602 0.00020 0.00037 -0.00007 0.00030 1.92632 R4 2.88053 0.00133 0.00254 0.00105 0.00359 2.88411 R5 2.92437 0.00013 0.00278 -0.00013 0.00265 2.92702 R6 2.07039 -0.00011 -0.00031 -0.00020 -0.00051 2.06988 R7 2.28871 -0.00040 0.00015 -0.00028 -0.00013 2.28858 R8 2.58016 -0.00069 -0.00454 0.00012 -0.00442 2.57573 R9 2.89950 -0.00003 0.00008 -0.00037 -0.00029 2.89921 R10 2.90228 0.00021 -0.00001 0.00022 0.00020 2.90249 R11 2.07836 -0.00009 -0.00025 0.00033 0.00007 2.07844 R12 2.06479 0.00003 -0.00012 0.00008 -0.00004 2.06475 R13 2.07173 -0.00008 0.00021 -0.00036 -0.00015 2.07158 R14 2.07462 0.00008 0.00026 0.00006 0.00032 2.07494 R15 2.07055 -0.00001 0.00007 -0.00012 -0.00005 2.07050 R16 2.07384 -0.00007 -0.00054 0.00020 -0.00034 2.07350 R17 2.07148 -0.00034 -0.00001 -0.00030 -0.00031 2.07117 R18 1.84144 0.00121 0.00249 0.00003 0.00251 1.84395 A1 1.91969 0.00012 -0.00001 0.00108 0.00109 1.92078 A2 1.90903 0.00010 -0.00015 0.00034 0.00022 1.90924 A3 1.86212 -0.00005 -0.00156 0.00055 -0.00096 1.86116 A4 1.94348 -0.00002 0.00756 0.00240 0.00994 1.95342 A5 1.93200 -0.00028 0.00002 -0.00220 -0.00214 1.92986 A6 1.87807 0.00018 0.00139 0.00274 0.00412 1.88219 A7 1.96164 0.00027 -0.00770 -0.00266 -0.01034 1.95130 A8 1.84384 -0.00010 0.00071 -0.00195 -0.00129 1.84255 A9 1.90035 -0.00004 -0.00182 0.00198 0.00015 1.90050 A10 2.20871 -0.00114 -0.00040 -0.00161 -0.00183 2.20689 A11 1.94607 0.00095 0.00076 -0.00093 0.00001 1.94608 A12 2.12782 0.00017 -0.00079 0.00262 0.00200 2.12983 A13 1.92903 -0.00023 0.00045 -0.00135 -0.00090 1.92812 A14 1.94568 0.00034 0.00015 0.00170 0.00185 1.94753 A15 1.86690 -0.00003 -0.00119 0.00009 -0.00110 1.86579 A16 1.94034 -0.00016 0.00001 -0.00027 -0.00027 1.94007 A17 1.89319 0.00008 -0.00011 0.00006 -0.00005 1.89314 A18 1.88593 0.00001 0.00064 -0.00022 0.00042 1.88635 A19 1.93768 0.00007 0.00115 -0.00100 0.00015 1.93783 A20 1.92718 0.00013 0.00004 0.00082 0.00085 1.92803 A21 1.93353 -0.00008 -0.00115 0.00043 -0.00072 1.93281 A22 1.89943 -0.00007 0.00079 -0.00062 0.00017 1.89960 A23 1.88582 -0.00003 -0.00043 0.00014 -0.00029 1.88554 A24 1.87856 -0.00002 -0.00042 0.00023 -0.00019 1.87837 A25 1.92657 0.00001 0.00023 -0.00029 -0.00006 1.92650 A26 1.93928 -0.00007 -0.00037 0.00022 -0.00015 1.93913 A27 1.95815 0.00004 0.00074 0.00032 0.00106 1.95921 A28 1.87832 0.00001 0.00070 0.00001 0.00071 1.87903 A29 1.87602 -0.00002 0.00008 -0.00011 -0.00004 1.87598 A30 1.88238 0.00002 -0.00139 -0.00016 -0.00155 1.88083 A31 1.84829 0.00014 0.00005 -0.00010 -0.00005 1.84824 D1 -1.09031 0.00010 -0.00643 0.00746 0.00101 -1.08930 D2 2.99725 -0.00002 -0.00207 0.01080 0.00875 3.00600 D3 0.92258 0.00007 -0.00073 0.00800 0.00730 0.92988 D4 0.94944 0.00017 -0.00830 0.00895 0.00061 0.95004 D5 -1.24619 0.00005 -0.00394 0.01230 0.00835 -1.23784 D6 2.96232 0.00015 -0.00260 0.00949 0.00690 2.96922 D7 1.97950 -0.00000 0.07453 0.01650 0.09105 2.07054 D8 -1.12599 0.00059 0.07086 0.01377 0.08463 -1.04136 D9 -2.12458 -0.00019 0.07456 0.01341 0.08796 -2.03662 D10 1.05312 0.00041 0.07088 0.01069 0.08154 1.13466 D11 -0.05441 -0.00015 0.06861 0.01315 0.08179 0.02738 D12 3.12329 0.00045 0.06494 0.01043 0.07537 -3.08453 D13 -1.05359 0.00003 -0.00775 0.00764 -0.00010 -1.05370 D14 3.06227 0.00016 -0.00819 0.00776 -0.00043 3.06184 D15 1.00414 -0.00002 -0.00833 0.00703 -0.00129 1.00285 D16 3.04419 0.00008 -0.01195 0.00818 -0.00378 3.04041 D17 0.87686 0.00021 -0.01239 0.00829 -0.00411 0.87276 D18 -1.18126 0.00003 -0.01253 0.00757 -0.00497 -1.18623 D19 1.00755 0.00006 -0.00715 0.01090 0.00375 1.01130 D20 -1.15978 0.00019 -0.00759 0.01101 0.00342 -1.15635 D21 3.06528 0.00001 -0.00772 0.01028 0.00256 3.06784 D22 3.10016 -0.00024 0.01112 0.00233 0.01342 3.11358 D23 -0.00727 0.00036 0.00754 -0.00015 0.00742 0.00015 D24 0.94304 -0.00014 -0.00674 0.00054 -0.00620 0.93684 D25 3.05134 -0.00009 -0.00496 -0.00035 -0.00531 3.04603 D26 -1.15237 -0.00008 -0.00620 0.00073 -0.00546 -1.15783 D27 3.11343 0.00002 -0.00622 0.00156 -0.00466 3.10877 D28 -1.06146 0.00007 -0.00444 0.00067 -0.00377 -1.06523 D29 1.01802 0.00007 -0.00568 0.00176 -0.00392 1.01410 D30 -1.09851 -0.00002 -0.00550 0.00116 -0.00433 -1.10284 D31 1.00979 0.00003 -0.00372 0.00027 -0.00344 1.00635 D32 3.08927 0.00003 -0.00495 0.00136 -0.00360 3.08567 D33 3.12592 -0.00013 -0.00175 -0.00247 -0.00422 3.12170 D34 1.04345 -0.00011 -0.00254 -0.00243 -0.00496 1.03849 D35 -1.06538 -0.00012 -0.00101 -0.00260 -0.00360 -1.06898 D36 0.96499 0.00004 -0.00244 -0.00176 -0.00420 0.96079 D37 -1.11748 0.00006 -0.00323 -0.00172 -0.00495 -1.12243 D38 3.05687 0.00005 -0.00170 -0.00189 -0.00359 3.05329 D39 -1.11063 0.00003 -0.00271 -0.00153 -0.00424 -1.11487 D40 3.09009 0.00006 -0.00350 -0.00149 -0.00499 3.08510 D41 0.98126 0.00005 -0.00197 -0.00166 -0.00363 0.97763 Item Value Threshold Converged? Maximum Force 0.001332 0.002500 YES RMS Force 0.000307 0.001667 YES Maximum Displacement 0.160366 0.010000 NO RMS Displacement 0.028070 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470576 0.000000 3 C 2.483513 1.526207 0.000000 4 O 3.448813 2.447856 1.211062 0.000000 5 C 2.482447 1.548913 2.546434 3.497612 0.000000 6 C 2.962552 2.532832 3.893757 4.777651 1.534197 7 C 3.843988 2.551202 2.938171 3.508587 1.535929 8 O 2.889937 2.390004 1.363020 2.252875 2.983462 9 H 1.018803 2.056209 2.715937 3.421309 3.370224 10 H 1.019364 2.048691 2.646582 3.740570 2.766596 11 H 2.085518 1.095333 2.103928 2.541098 2.167362 12 H 2.671072 2.144627 2.815713 3.925170 1.099863 13 H 2.578313 2.735651 4.196485 5.165726 2.179598 14 H 3.927949 3.489344 4.710813 5.613199 2.175249 15 H 3.420753 2.835390 4.203145 4.867366 2.180042 16 H 4.649199 3.503436 3.965607 4.573520 2.175242 17 H 4.186278 2.807118 3.243297 3.511398 2.185556 18 H 4.167260 2.837691 2.621937 3.054689 2.198957 19 H 3.759109 3.218077 1.881100 2.274302 3.853049 6 7 8 9 10 6 C 0.000000 7 C 2.532566 0.000000 8 O 4.412792 3.463469 0.000000 9 H 3.839613 4.596305 3.241827 0.000000 10 H 3.426886 4.132738 2.532643 1.634542 0.000000 11 H 2.740988 2.831202 3.282514 2.335798 2.930270 12 H 2.152343 2.148789 2.716542 3.635008 2.533363 13 H 1.092620 3.487917 4.617093 3.425532 3.014276 14 H 1.096232 2.791404 5.060981 4.859489 4.225371 15 H 1.098010 2.772998 4.994756 4.113449 4.109529 16 H 2.743243 1.095661 4.293686 5.492987 4.853506 17 H 2.828286 1.097250 4.098679 4.792535 4.690365 18 H 3.498757 1.096015 2.953306 4.831400 4.301513 19 H 5.325063 4.079168 0.975778 3.950508 3.406945 11 12 13 14 15 11 H 0.000000 12 H 3.049558 0.000000 13 H 3.014017 2.518514 0.000000 14 H 3.770695 2.476160 1.780191 0.000000 15 H 2.597761 3.072699 1.772634 1.770921 0.000000 16 H 3.812918 2.510926 3.764238 2.551515 3.054926 17 H 2.647248 3.072742 3.814977 3.209549 2.623328 18 H 3.249817 2.488228 4.347533 3.778042 3.807622 19 H 3.973152 3.612049 5.577729 5.953898 5.847545 16 17 18 19 16 H 0.000000 17 H 1.770277 0.000000 18 H 1.767307 1.771728 0.000000 19 H 4.904461 4.643906 3.361595 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.023509 1.938761 -0.075046 2 6 0 0.012348 0.509300 -0.420169 3 6 0 -1.348389 -0.129815 -0.157042 4 8 0 -2.071178 -0.647505 -0.979382 5 6 0 1.151071 -0.237678 0.317707 6 6 0 2.516389 0.338062 -0.080029 7 6 0 1.092065 -1.751150 0.062752 8 8 0 -1.704723 -0.024290 1.154337 9 1 0 -0.641539 2.444164 -0.658346 10 1 0 -0.285568 2.056566 0.889162 11 1 0 0.173551 0.423544 -1.500175 12 1 0 1.000915 -0.066699 1.393773 13 1 0 2.544825 1.419809 0.071069 14 1 0 3.314502 -0.123316 0.513158 15 1 0 2.729940 0.136914 -1.138122 16 1 0 1.916950 -2.257104 0.576608 17 1 0 1.179433 -1.975147 -1.007832 18 1 0 0.157428 -2.196537 0.422382 19 1 0 -2.588689 -0.431470 1.224696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8303965 1.5242021 1.2352848 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4378982387 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.364482643 A.U. after 12 cycles Convg = 0.6924D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000877607 RMS 0.000192009 Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 2.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00232 0.00233 0.00509 0.00695 Eigenvalues --- 0.03412 0.03530 0.04289 0.04494 0.04676 Eigenvalues --- 0.04916 0.05288 0.05417 0.05462 0.05535 Eigenvalues --- 0.05830 0.06075 0.06738 0.14835 0.15907 Eigenvalues --- 0.15996 0.16004 0.16005 0.16011 0.16021 Eigenvalues --- 0.16074 0.16303 0.16815 0.17658 0.19550 Eigenvalues --- 0.20651 0.24144 0.26816 0.27087 0.27495 Eigenvalues --- 0.31499 0.33785 0.34347 0.34451 0.34569 Eigenvalues --- 0.34582 0.34597 0.34649 0.34879 0.35354 Eigenvalues --- 0.35934 0.43936 0.44193 0.59624 0.70712 Eigenvalues --- 1.028051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.354 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.36899 -0.09756 -0.66307 0.64241 -0.22041 DIIS coeff's: -0.03036 Cosine: 0.639 > 0.500 Length: 1.785 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00786225 RMS(Int)= 0.00005946 Iteration 2 RMS(Cart)= 0.00005880 RMS(Int)= 0.00002457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77899 -0.00044 -0.00175 -0.00071 -0.00246 2.77653 R2 1.92526 -0.00005 0.00019 -0.00028 -0.00009 1.92517 R3 1.92632 -0.00006 0.00013 -0.00019 -0.00006 1.92626 R4 2.88411 0.00081 0.00358 0.00005 0.00363 2.88775 R5 2.92702 0.00017 0.00025 0.00124 0.00148 2.92851 R6 2.06988 0.00002 -0.00040 0.00044 0.00004 2.06992 R7 2.28858 -0.00014 -0.00014 0.00018 0.00004 2.28862 R8 2.57573 0.00060 -0.00112 0.00000 -0.00112 2.57462 R9 2.89921 0.00006 0.00013 0.00023 0.00036 2.89957 R10 2.90249 0.00013 0.00059 -0.00034 0.00025 2.90274 R11 2.07844 0.00001 -0.00028 0.00044 0.00016 2.07860 R12 2.06475 0.00002 0.00013 -0.00023 -0.00010 2.06465 R13 2.07158 -0.00002 -0.00017 0.00009 -0.00008 2.07150 R14 2.07494 -0.00001 0.00019 -0.00018 0.00002 2.07496 R15 2.07050 0.00000 -0.00002 0.00001 -0.00001 2.07049 R16 2.07350 -0.00001 -0.00038 0.00032 -0.00006 2.07344 R17 2.07117 -0.00020 -0.00034 -0.00030 -0.00064 2.07053 R18 1.84395 0.00000 0.00145 -0.00074 0.00071 1.84467 A1 1.92078 0.00010 0.00047 0.00015 0.00062 1.92141 A2 1.90924 0.00002 0.00033 -0.00001 0.00032 1.90956 A3 1.86116 -0.00004 0.00009 -0.00081 -0.00072 1.86044 A4 1.95342 0.00009 0.00299 0.00070 0.00371 1.95713 A5 1.92986 -0.00023 -0.00053 0.00018 -0.00039 1.92947 A6 1.88219 0.00005 0.00083 -0.00025 0.00060 1.88279 A7 1.95130 0.00025 -0.00203 0.00124 -0.00080 1.95050 A8 1.84255 -0.00009 -0.00087 -0.00092 -0.00175 1.84081 A9 1.90050 -0.00008 -0.00041 -0.00112 -0.00153 1.89897 A10 2.20689 -0.00069 -0.00327 -0.00137 -0.00476 2.20212 A11 1.94608 0.00088 0.00348 0.00090 0.00425 1.95033 A12 2.12983 -0.00019 0.00018 0.00048 0.00053 2.13036 A13 1.92812 -0.00014 -0.00060 0.00047 -0.00013 1.92800 A14 1.94753 0.00033 0.00021 0.00197 0.00218 1.94971 A15 1.86579 -0.00008 -0.00013 -0.00038 -0.00051 1.86528 A16 1.94007 -0.00018 0.00024 -0.00183 -0.00159 1.93848 A17 1.89314 0.00008 -0.00014 0.00012 -0.00002 1.89313 A18 1.88635 -0.00000 0.00042 -0.00036 0.00007 1.88641 A19 1.93783 0.00003 0.00095 -0.00044 0.00051 1.93834 A20 1.92803 0.00005 0.00067 -0.00023 0.00044 1.92847 A21 1.93281 -0.00004 -0.00065 0.00018 -0.00047 1.93234 A22 1.89960 -0.00003 -0.00025 0.00034 0.00009 1.89969 A23 1.88554 -0.00001 -0.00080 0.00022 -0.00058 1.88496 A24 1.87837 0.00000 0.00003 -0.00005 -0.00002 1.87834 A25 1.92650 -0.00007 0.00042 -0.00110 -0.00068 1.92583 A26 1.93913 -0.00003 -0.00045 0.00004 -0.00041 1.93872 A27 1.95921 0.00007 -0.00007 0.00085 0.00078 1.95999 A28 1.87903 0.00003 0.00045 -0.00026 0.00019 1.87922 A29 1.87598 0.00002 0.00004 0.00052 0.00056 1.87654 A30 1.88083 -0.00001 -0.00037 -0.00006 -0.00043 1.88041 A31 1.84824 0.00033 0.00104 0.00040 0.00144 1.84968 D1 -1.08930 0.00014 0.00840 0.00794 0.01635 -1.07294 D2 3.00600 -0.00009 0.00928 0.00566 0.01493 3.02093 D3 0.92988 0.00011 0.00959 0.00707 0.01665 0.94652 D4 0.95004 0.00015 0.00896 0.00705 0.01603 0.96607 D5 -1.23784 -0.00007 0.00984 0.00476 0.01460 -1.22324 D6 2.96922 0.00013 0.01015 0.00617 0.01632 2.98554 D7 2.07054 0.00001 0.01260 0.00091 0.01348 2.08403 D8 -1.04136 0.00011 0.01217 0.00065 0.01280 -1.02856 D9 -2.03662 -0.00003 0.01255 0.00264 0.01520 -2.02142 D10 1.13466 0.00007 0.01213 0.00238 0.01452 1.14918 D11 0.02738 -0.00004 0.01048 0.00140 0.01189 0.03926 D12 -3.08453 0.00006 0.01006 0.00113 0.01121 -3.07332 D13 -1.05370 0.00011 0.00643 0.00061 0.00703 -1.04667 D14 3.06184 0.00021 0.00641 0.00121 0.00761 3.06945 D15 1.00285 0.00008 0.00586 0.00079 0.00664 1.00949 D16 3.04041 -0.00003 0.00443 -0.00137 0.00306 3.04347 D17 0.87276 0.00008 0.00441 -0.00076 0.00365 0.87640 D18 -1.18623 -0.00005 0.00386 -0.00119 0.00267 -1.18356 D19 1.01130 -0.00002 0.00687 -0.00028 0.00660 1.01789 D20 -1.15635 0.00008 0.00684 0.00033 0.00718 -1.14917 D21 3.06784 -0.00005 0.00630 -0.00010 0.00621 3.07405 D22 3.11358 -0.00003 0.00318 0.00088 0.00408 3.11766 D23 0.00015 0.00008 0.00288 0.00067 0.00354 0.00369 D24 0.93684 -0.00012 -0.00456 0.00332 -0.00124 0.93560 D25 3.04603 -0.00011 -0.00380 0.00331 -0.00049 3.04554 D26 -1.15783 -0.00010 -0.00375 0.00322 -0.00053 -1.15836 D27 3.10877 0.00006 -0.00455 0.00489 0.00034 3.10910 D28 -1.06523 0.00008 -0.00379 0.00488 0.00109 -1.06414 D29 1.01410 0.00009 -0.00374 0.00478 0.00104 1.01514 D30 -1.10284 0.00000 -0.00398 0.00344 -0.00054 -1.10338 D31 1.00635 0.00002 -0.00322 0.00343 0.00021 1.00656 D32 3.08567 0.00002 -0.00317 0.00333 0.00017 3.08584 D33 3.12170 -0.00007 -0.00032 0.00120 0.00088 3.12258 D34 1.03849 -0.00004 -0.00087 0.00221 0.00134 1.03983 D35 -1.06898 -0.00005 -0.00002 0.00166 0.00164 -1.06734 D36 0.96079 0.00000 0.00014 0.00049 0.00063 0.96141 D37 -1.12243 0.00003 -0.00041 0.00151 0.00109 -1.12134 D38 3.05329 0.00003 0.00043 0.00096 0.00139 3.05467 D39 -1.11487 0.00002 -0.00010 0.00164 0.00154 -1.11333 D40 3.08510 0.00005 -0.00065 0.00265 0.00201 3.08710 D41 0.97763 0.00004 0.00019 0.00211 0.00230 0.97993 Item Value Threshold Converged? Maximum Force 0.000878 0.002500 YES RMS Force 0.000192 0.001667 YES Maximum Displacement 0.035621 0.010000 NO RMS Displacement 0.007858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469274 0.000000 3 C 2.487156 1.528130 0.000000 4 O 3.454754 2.446737 1.211083 0.000000 5 C 2.481713 1.549698 2.547981 3.491472 0.000000 6 C 2.958034 2.533525 3.895904 4.773361 1.534388 7 C 3.844757 2.553852 2.943495 3.501183 1.536064 8 O 2.892433 2.394596 1.362428 2.252694 2.996696 9 H 1.018754 2.055447 2.713211 3.426205 3.370790 10 H 1.019333 2.047738 2.657650 3.757300 2.758912 11 H 2.084847 1.095356 2.104270 2.536621 2.166935 12 H 2.673190 2.144983 2.815125 3.918921 1.099947 13 H 2.573179 2.736052 4.198043 5.163897 2.180092 14 H 3.924502 3.490256 4.712902 5.607531 2.175706 15 H 3.414288 2.835802 4.206056 4.863155 2.179880 16 H 4.648549 3.505290 3.969842 4.565704 2.174863 17 H 4.185627 2.810360 3.251349 3.506763 2.185356 18 H 4.171160 2.840460 2.627276 3.045435 2.199370 19 H 3.765522 3.222843 1.881838 2.275711 3.862984 6 7 8 9 10 6 C 0.000000 7 C 2.531451 0.000000 8 O 4.423405 3.484792 0.000000 9 H 3.842012 4.598155 3.228280 0.000000 10 H 3.410194 4.131076 2.543153 1.634037 0.000000 11 H 2.743362 2.829531 3.284424 2.341365 2.930692 12 H 2.152559 2.149018 2.729316 3.634184 2.526581 13 H 1.092568 3.487357 4.623582 3.428334 2.993566 14 H 1.096191 2.789794 5.074242 4.861572 4.208445 15 H 1.098020 2.771559 5.004956 4.116598 4.094036 16 H 2.741362 1.095654 4.315084 5.493844 4.847560 17 H 2.825962 1.097219 4.119229 4.795846 4.688772 18 H 3.498089 1.095676 2.978560 4.833065 4.307397 19 H 5.333756 4.095989 0.976155 3.942009 3.424752 11 12 13 14 15 11 H 0.000000 12 H 3.049314 0.000000 13 H 3.017863 2.519312 0.000000 14 H 3.772463 2.476799 1.780174 0.000000 15 H 2.599812 3.072683 1.772227 1.770881 0.000000 16 H 3.811777 2.509981 3.762460 2.548770 3.053590 17 H 2.645901 3.072759 3.813177 3.206322 2.620253 18 H 3.246361 2.489764 4.347873 3.777103 3.805862 19 H 3.974647 3.621414 5.583886 5.964522 5.855982 16 17 18 19 16 H 0.000000 17 H 1.770371 0.000000 18 H 1.767389 1.771153 0.000000 19 H 4.921565 4.661246 3.381991 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.027909 1.938149 -0.088181 2 6 0 0.012078 0.507400 -0.422058 3 6 0 -1.350425 -0.131061 -0.155347 4 8 0 -2.062801 -0.664732 -0.976588 5 6 0 1.150496 -0.237107 0.320422 6 6 0 2.516240 0.338764 -0.076394 7 6 0 1.096282 -1.751768 0.070709 8 8 0 -1.719755 -0.005712 1.150062 9 1 0 -0.646513 2.439366 -0.664198 10 1 0 -0.265991 2.063384 0.879796 11 1 0 0.173117 0.412195 -1.501320 12 1 0 0.997891 -0.062666 1.395673 13 1 0 2.543604 1.421073 0.070446 14 1 0 3.313881 -0.119687 0.519616 15 1 0 2.731713 0.134206 -1.133453 16 1 0 1.920996 -2.253049 0.589383 17 1 0 1.188306 -1.978963 -0.998778 18 1 0 0.161848 -2.198810 0.427768 19 1 0 -2.601800 -0.417908 1.220551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8282946 1.5226918 1.2327635 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2666219404 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) 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) = -402.364495939 A.U. after 11 cycles Convg = 0.4479D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000503527 RMS 0.000077637 Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 5.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00229 0.00232 0.00446 0.00678 Eigenvalues --- 0.03410 0.03727 0.04289 0.04547 0.04679 Eigenvalues --- 0.04912 0.05288 0.05422 0.05460 0.05535 Eigenvalues --- 0.05824 0.05899 0.06741 0.15590 0.15814 Eigenvalues --- 0.15960 0.15997 0.16004 0.16008 0.16015 Eigenvalues --- 0.16075 0.16641 0.16761 0.17673 0.19663 Eigenvalues --- 0.22949 0.23371 0.26876 0.27165 0.27452 Eigenvalues --- 0.31901 0.33769 0.34387 0.34458 0.34568 Eigenvalues --- 0.34583 0.34593 0.34664 0.34752 0.35341 Eigenvalues --- 0.36472 0.43936 0.44113 0.55814 0.71382 Eigenvalues --- 1.029611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.414 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.91870 0.31788 -0.40744 0.18026 0.02369 DIIS coeff's: -0.03310 Cosine: 0.513 > 0.500 Length: 1.512 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00317173 RMS(Int)= 0.00001375 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77653 -0.00005 -0.00053 0.00004 -0.00049 2.77603 R2 1.92517 0.00000 -0.00004 -0.00001 -0.00005 1.92511 R3 1.92626 0.00001 -0.00005 -0.00002 -0.00007 1.92619 R4 2.88775 -0.00013 0.00012 -0.00014 -0.00002 2.88772 R5 2.92851 -0.00020 -0.00009 -0.00035 -0.00044 2.92806 R6 2.06992 0.00001 -0.00014 0.00016 0.00002 2.06994 R7 2.28862 0.00002 -0.00010 -0.00001 -0.00011 2.28850 R8 2.57462 0.00050 0.00045 0.00060 0.00105 2.57566 R9 2.89957 0.00003 -0.00009 0.00025 0.00016 2.89974 R10 2.90274 0.00000 0.00010 -0.00012 -0.00002 2.90272 R11 2.07860 0.00004 0.00002 0.00011 0.00012 2.07872 R12 2.06465 0.00003 0.00005 0.00001 0.00007 2.06472 R13 2.07150 -0.00000 -0.00009 0.00008 -0.00001 2.07149 R14 2.07496 -0.00002 0.00003 -0.00010 -0.00007 2.07489 R15 2.07049 -0.00001 -0.00003 0.00000 -0.00003 2.07046 R16 2.07344 -0.00001 -0.00001 -0.00003 -0.00004 2.07340 R17 2.07053 0.00003 -0.00003 0.00010 0.00007 2.07060 R18 1.84467 -0.00038 -0.00009 -0.00038 -0.00048 1.84419 A1 1.92141 0.00008 0.00051 0.00040 0.00092 1.92232 A2 1.90956 -0.00000 0.00011 -0.00001 0.00010 1.90966 A3 1.86044 -0.00002 0.00034 -0.00027 0.00007 1.86050 A4 1.95713 0.00003 0.00030 0.00080 0.00110 1.95824 A5 1.92947 -0.00007 -0.00050 0.00007 -0.00043 1.92904 A6 1.88279 0.00003 0.00065 -0.00022 0.00043 1.88322 A7 1.95050 0.00003 -0.00054 -0.00003 -0.00057 1.94993 A8 1.84081 -0.00003 -0.00039 0.00000 -0.00038 1.84043 A9 1.89897 0.00001 0.00055 -0.00069 -0.00014 1.89883 A10 2.20212 0.00015 0.00006 0.00069 0.00069 2.20282 A11 1.95033 -0.00012 -0.00044 -0.00003 -0.00053 1.94981 A12 2.13036 -0.00003 0.00055 -0.00064 -0.00014 2.13022 A13 1.92800 -0.00003 -0.00031 0.00004 -0.00027 1.92772 A14 1.94971 -0.00003 0.00019 -0.00028 -0.00009 1.94962 A15 1.86528 0.00002 0.00002 -0.00021 -0.00019 1.86509 A16 1.93848 0.00005 0.00019 0.00010 0.00029 1.93876 A17 1.89313 -0.00001 -0.00002 0.00010 0.00009 1.89321 A18 1.88641 0.00000 -0.00008 0.00025 0.00017 1.88658 A19 1.93834 0.00005 -0.00023 0.00052 0.00029 1.93862 A20 1.92847 -0.00004 0.00027 -0.00042 -0.00015 1.92832 A21 1.93234 -0.00003 0.00005 -0.00026 -0.00021 1.93213 A22 1.89969 -0.00000 -0.00020 0.00021 0.00002 1.89971 A23 1.88496 -0.00001 0.00007 -0.00009 -0.00002 1.88494 A24 1.87834 0.00003 0.00004 0.00003 0.00007 1.87842 A25 1.92583 -0.00003 0.00009 -0.00037 -0.00027 1.92555 A26 1.93872 -0.00001 0.00006 -0.00015 -0.00009 1.93863 A27 1.95999 0.00002 -0.00010 0.00028 0.00019 1.96018 A28 1.87922 0.00002 0.00005 0.00002 0.00008 1.87930 A29 1.87654 0.00001 -0.00009 0.00028 0.00019 1.87673 A30 1.88041 -0.00000 -0.00002 -0.00006 -0.00008 1.88033 A31 1.84968 0.00000 0.00003 0.00014 0.00017 1.84985 D1 -1.07294 0.00000 0.00044 0.00118 0.00162 -1.07132 D2 3.02093 -0.00001 0.00131 0.00057 0.00187 3.02281 D3 0.94652 0.00001 0.00054 0.00149 0.00203 0.94856 D4 0.96607 0.00002 0.00121 0.00108 0.00229 0.96836 D5 -1.22324 0.00001 0.00208 0.00047 0.00254 -1.22070 D6 2.98554 0.00003 0.00131 0.00140 0.00271 2.98824 D7 2.08403 0.00004 0.00524 0.00360 0.00884 2.09287 D8 -1.02856 0.00005 0.00504 0.00292 0.00795 -1.02061 D9 -2.02142 -0.00001 0.00439 0.00428 0.00867 -2.01275 D10 1.14918 0.00001 0.00418 0.00360 0.00778 1.15696 D11 0.03926 -0.00000 0.00453 0.00344 0.00798 0.04724 D12 -3.07332 0.00002 0.00432 0.00276 0.00709 -3.06624 D13 -1.04667 0.00003 0.00033 0.00085 0.00118 -1.04549 D14 3.06945 0.00001 0.00018 0.00089 0.00107 3.07052 D15 1.00949 0.00001 0.00015 0.00087 0.00102 1.01051 D16 3.04347 0.00002 0.00072 -0.00023 0.00049 3.04395 D17 0.87640 -0.00000 0.00057 -0.00019 0.00038 0.87678 D18 -1.18356 -0.00000 0.00054 -0.00021 0.00033 -1.18323 D19 1.01789 0.00003 0.00115 0.00020 0.00136 1.01925 D20 -1.14917 0.00001 0.00100 0.00025 0.00125 -1.14792 D21 3.07405 0.00001 0.00098 0.00022 0.00120 3.07525 D22 3.11766 -0.00003 -0.00018 0.00021 0.00003 3.11769 D23 0.00369 -0.00002 -0.00038 -0.00046 -0.00083 0.00286 D24 0.93560 0.00001 -0.00083 -0.00048 -0.00131 0.93430 D25 3.04554 0.00001 -0.00105 -0.00015 -0.00120 3.04435 D26 -1.15836 0.00000 -0.00079 -0.00054 -0.00134 -1.15970 D27 3.10910 -0.00002 -0.00067 -0.00074 -0.00141 3.10769 D28 -1.06414 -0.00002 -0.00089 -0.00040 -0.00130 -1.06544 D29 1.01514 -0.00003 -0.00064 -0.00080 -0.00144 1.01370 D30 -1.10338 0.00001 -0.00066 -0.00031 -0.00098 -1.10435 D31 1.00656 0.00001 -0.00089 0.00002 -0.00086 1.00570 D32 3.08584 0.00000 -0.00063 -0.00037 -0.00101 3.08483 D33 3.12258 -0.00002 -0.00088 0.00197 0.00110 3.12368 D34 1.03983 -0.00000 -0.00104 0.00228 0.00124 1.04107 D35 -1.06734 -0.00001 -0.00099 0.00227 0.00128 -1.06606 D36 0.96141 0.00001 -0.00075 0.00205 0.00131 0.96272 D37 -1.12134 0.00002 -0.00091 0.00236 0.00145 -1.11989 D38 3.05467 0.00002 -0.00086 0.00235 0.00149 3.05616 D39 -1.11333 -0.00001 -0.00079 0.00172 0.00093 -1.11240 D40 3.08710 0.00000 -0.00096 0.00202 0.00107 3.08817 D41 0.97993 -0.00000 -0.00090 0.00201 0.00111 0.98104 Item Value Threshold Converged? Maximum Force 0.000504 0.002500 YES RMS Force 0.000078 0.001667 YES Maximum Displacement 0.016124 0.010000 NO RMS Displacement 0.003172 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469014 0.000000 3 C 2.487854 1.528117 0.000000 4 O 3.458641 2.447096 1.211024 0.000000 5 C 2.480934 1.549465 2.547285 3.487905 0.000000 6 C 2.956274 2.533162 3.895362 4.771030 1.534474 7 C 3.844090 2.553574 2.942685 3.494181 1.536053 8 O 2.889160 2.394605 1.362983 2.253049 3.000028 9 H 1.018726 2.055823 2.714148 3.432948 3.370574 10 H 1.019295 2.047548 2.659635 3.762436 2.756938 11 H 2.084946 1.095367 2.103977 2.537015 2.166634 12 H 2.672686 2.144684 2.814039 3.915126 1.100012 13 H 2.570914 2.735378 4.197339 5.162934 2.180400 14 H 3.922419 3.489806 4.712189 5.604152 2.175669 15 H 3.413213 2.835887 4.205938 4.861304 2.179777 16 H 4.647589 3.504885 3.968578 4.558112 2.174644 17 H 4.185044 2.810576 3.251826 3.501437 2.185262 18 H 4.170725 2.839807 2.625735 3.035797 2.199520 19 H 3.763417 3.222766 1.882251 2.276187 3.864897 6 7 8 9 10 6 C 0.000000 7 C 2.531761 0.000000 8 O 4.425307 3.491394 0.000000 9 H 3.841267 4.598177 3.222356 0.000000 10 H 3.406428 4.129939 2.540478 1.634026 0.000000 11 H 2.743411 2.828517 3.284237 2.342963 2.930896 12 H 2.152746 2.149185 2.732196 3.633485 2.524426 13 H 1.092603 3.487730 4.623425 3.426674 2.989132 14 H 1.096186 2.790640 5.076935 4.860364 4.203859 15 H 1.097984 2.771096 5.007180 4.117066 4.091332 16 H 2.742050 1.095641 4.321326 5.493579 4.845434 17 H 2.825548 1.097195 4.126096 4.796530 4.687999 18 H 3.498510 1.095713 2.986699 4.832776 4.307375 19 H 5.334847 4.100787 0.975903 3.937784 3.423789 11 12 13 14 15 11 H 0.000000 12 H 3.049064 0.000000 13 H 3.017598 2.520123 0.000000 14 H 3.772558 2.476535 1.780209 0.000000 15 H 2.600342 3.072694 1.772216 1.770895 0.000000 16 H 3.811111 2.509559 3.763340 2.550140 3.053586 17 H 2.645212 3.072855 3.812632 3.206465 2.618989 18 H 3.244418 2.490509 4.348401 3.778250 3.805309 19 H 3.974469 3.622542 5.583356 5.966157 5.857576 16 17 18 19 16 H 0.000000 17 H 1.770392 0.000000 18 H 1.767532 1.771113 0.000000 19 H 4.925921 4.667072 3.388033 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029794 1.937487 -0.094784 2 6 0 0.012489 0.505905 -0.423838 3 6 0 -1.350136 -0.131690 -0.155756 4 8 0 -2.058875 -0.675498 -0.973399 5 6 0 1.149787 -0.236711 0.321759 6 6 0 2.515963 0.338068 -0.075480 7 6 0 1.095290 -1.752027 0.076184 8 8 0 -1.724039 0.006742 1.147607 9 1 0 -0.644835 2.438057 -0.671074 10 1 0 -0.262011 2.066177 0.873332 11 1 0 0.174000 0.406443 -1.502657 12 1 0 0.996012 -0.059035 1.396380 13 1 0 2.543086 1.420995 0.067059 14 1 0 3.312834 -0.117961 0.523402 15 1 0 2.732741 0.129312 -1.131414 16 1 0 1.918749 -2.252010 0.598067 17 1 0 1.189554 -1.982173 -0.992453 18 1 0 0.159840 -2.197747 0.432347 19 1 0 -2.605571 -0.405692 1.219626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8276627 1.5237182 1.2325147 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2784131303 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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(RB+HF-LYP) = -402.364498087 A.U. after 9 cycles Convg = 0.5688D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000164008 RMS 0.000029360 Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 2.15D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00224 0.00240 0.00403 0.00675 Eigenvalues --- 0.03401 0.03710 0.04328 0.04567 0.04746 Eigenvalues --- 0.04923 0.05287 0.05418 0.05464 0.05527 Eigenvalues --- 0.05840 0.06003 0.06717 0.15533 0.15846 Eigenvalues --- 0.15944 0.15982 0.16000 0.16008 0.16032 Eigenvalues --- 0.16080 0.16741 0.17092 0.17716 0.19885 Eigenvalues --- 0.22184 0.23170 0.27022 0.27437 0.28063 Eigenvalues --- 0.32104 0.33797 0.34413 0.34442 0.34560 Eigenvalues --- 0.34581 0.34594 0.34689 0.34793 0.35542 Eigenvalues --- 0.36164 0.43866 0.43980 0.48810 0.66476 Eigenvalues --- 1.028881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.403 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.16887 -0.12448 -0.05311 -0.03825 0.10463 DIIS coeff's: -0.10272 0.03166 0.02933 -0.03735 0.02140 Cosine: 0.529 > 0.500 Length: 1.688 GDIIS step was calculated using 10 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00135128 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77603 -0.00002 -0.00015 0.00002 -0.00013 2.77590 R2 1.92511 0.00001 -0.00003 0.00003 0.00000 1.92512 R3 1.92619 0.00002 -0.00001 0.00003 0.00002 1.92620 R4 2.88772 -0.00010 -0.00012 -0.00016 -0.00028 2.88744 R5 2.92806 0.00003 -0.00003 0.00013 0.00011 2.92817 R6 2.06994 0.00003 0.00004 0.00004 0.00009 2.07003 R7 2.28850 -0.00000 -0.00004 0.00001 -0.00003 2.28847 R8 2.57566 0.00015 0.00026 0.00018 0.00043 2.57610 R9 2.89974 -0.00000 -0.00000 0.00002 0.00002 2.89975 R10 2.90272 0.00001 -0.00007 0.00009 0.00002 2.90273 R11 2.07872 0.00001 0.00006 -0.00001 0.00005 2.07877 R12 2.06472 -0.00002 -0.00001 -0.00003 -0.00004 2.06468 R13 2.07149 0.00000 0.00001 0.00001 0.00002 2.07151 R14 2.07489 -0.00000 -0.00002 0.00001 -0.00001 2.07488 R15 2.07046 0.00000 -0.00001 0.00001 0.00000 2.07046 R16 2.07340 -0.00000 0.00004 -0.00006 -0.00003 2.07337 R17 2.07060 -0.00001 0.00000 -0.00001 -0.00000 2.07059 R18 1.84419 -0.00016 -0.00014 -0.00015 -0.00029 1.84390 A1 1.92232 -0.00002 0.00017 -0.00020 -0.00003 1.92229 A2 1.90966 -0.00002 0.00002 -0.00020 -0.00018 1.90948 A3 1.86050 0.00000 -0.00003 -0.00011 -0.00014 1.86036 A4 1.95824 -0.00002 0.00010 0.00014 0.00023 1.95847 A5 1.92904 0.00003 -0.00012 0.00019 0.00007 1.92911 A6 1.88322 -0.00000 0.00017 -0.00003 0.00014 1.88335 A7 1.94993 -0.00002 -0.00012 -0.00033 -0.00045 1.94947 A8 1.84043 0.00002 -0.00002 0.00011 0.00009 1.84052 A9 1.89883 -0.00001 0.00001 -0.00007 -0.00006 1.89877 A10 2.20282 0.00005 0.00021 0.00016 0.00039 2.20321 A11 1.94981 -0.00004 -0.00034 0.00002 -0.00030 1.94950 A12 2.13022 -0.00001 0.00008 -0.00018 -0.00008 2.13014 A13 1.92772 0.00001 -0.00005 0.00016 0.00011 1.92783 A14 1.94962 0.00001 0.00009 -0.00004 0.00005 1.94968 A15 1.86509 0.00000 -0.00004 0.00021 0.00017 1.86526 A16 1.93876 -0.00003 -0.00007 -0.00013 -0.00020 1.93856 A17 1.89321 -0.00000 0.00005 -0.00013 -0.00009 1.89313 A18 1.88658 0.00000 0.00002 -0.00005 -0.00003 1.88655 A19 1.93862 0.00001 -0.00006 0.00017 0.00011 1.93873 A20 1.92832 -0.00002 -0.00003 -0.00012 -0.00015 1.92817 A21 1.93213 -0.00001 0.00001 -0.00011 -0.00010 1.93203 A22 1.89971 0.00001 0.00004 0.00003 0.00007 1.89978 A23 1.88494 0.00000 0.00004 -0.00002 0.00002 1.88496 A24 1.87842 0.00001 0.00000 0.00005 0.00006 1.87847 A25 1.92555 0.00000 -0.00013 0.00015 0.00002 1.92557 A26 1.93863 -0.00001 0.00003 -0.00017 -0.00014 1.93848 A27 1.96018 0.00002 0.00007 0.00005 0.00012 1.96030 A28 1.87930 0.00000 -0.00003 0.00007 0.00005 1.87935 A29 1.87673 -0.00001 0.00005 -0.00001 0.00004 1.87677 A30 1.88033 -0.00000 0.00001 -0.00009 -0.00008 1.88025 A31 1.84985 -0.00004 -0.00014 -0.00005 -0.00020 1.84965 D1 -1.07132 0.00000 0.00022 0.00035 0.00057 -1.07075 D2 3.02281 0.00002 0.00039 0.00055 0.00094 3.02375 D3 0.94856 0.00001 0.00035 0.00055 0.00090 0.94945 D4 0.96836 -0.00001 0.00030 -0.00002 0.00027 0.96863 D5 -1.22070 0.00000 0.00047 0.00017 0.00064 -1.22005 D6 2.98824 -0.00000 0.00042 0.00017 0.00060 2.98884 D7 2.09287 0.00001 0.00300 0.00026 0.00326 2.09613 D8 -1.02061 -0.00000 0.00239 0.00033 0.00273 -1.01788 D9 -2.01275 0.00002 0.00282 0.00035 0.00318 -2.00957 D10 1.15696 0.00000 0.00222 0.00043 0.00264 1.15960 D11 0.04724 0.00001 0.00276 0.00016 0.00292 0.05016 D12 -3.06624 -0.00000 0.00216 0.00023 0.00239 -3.06385 D13 -1.04549 -0.00001 -0.00002 0.00077 0.00075 -1.04474 D14 3.07052 0.00001 0.00003 0.00086 0.00090 3.07142 D15 1.01051 -0.00001 -0.00002 0.00082 0.00080 1.01131 D16 3.04395 0.00000 0.00003 0.00070 0.00074 3.04469 D17 0.87678 0.00002 0.00009 0.00079 0.00088 0.87766 D18 -1.18323 0.00001 0.00004 0.00075 0.00079 -1.18244 D19 1.01925 -0.00000 0.00012 0.00080 0.00092 1.02017 D20 -1.14792 0.00002 0.00018 0.00089 0.00106 -1.14686 D21 3.07525 0.00000 0.00013 0.00084 0.00097 3.07622 D22 3.11769 0.00001 0.00017 0.00018 0.00035 3.11804 D23 0.00286 -0.00000 -0.00042 0.00025 -0.00017 0.00269 D24 0.93430 0.00000 0.00020 0.00053 0.00074 0.93503 D25 3.04435 0.00000 0.00019 0.00060 0.00080 3.04515 D26 -1.15970 0.00000 0.00018 0.00052 0.00071 -1.15899 D27 3.10769 0.00001 0.00024 0.00050 0.00074 3.10843 D28 -1.06544 0.00001 0.00023 0.00057 0.00080 -1.06464 D29 1.01370 0.00001 0.00022 0.00049 0.00071 1.01440 D30 -1.10435 -0.00001 0.00025 0.00028 0.00053 -1.10383 D31 1.00570 -0.00000 0.00024 0.00035 0.00059 1.00628 D32 3.08483 -0.00001 0.00023 0.00027 0.00050 3.08533 D33 3.12368 -0.00001 0.00013 -0.00080 -0.00067 3.12301 D34 1.04107 -0.00000 0.00023 -0.00088 -0.00065 1.04042 D35 -1.06606 -0.00000 0.00015 -0.00068 -0.00053 -1.06659 D36 0.96272 -0.00001 0.00018 -0.00088 -0.00070 0.96202 D37 -1.11989 -0.00001 0.00028 -0.00095 -0.00068 -1.12057 D38 3.05616 -0.00001 0.00020 -0.00076 -0.00056 3.05560 D39 -1.11240 0.00001 0.00015 -0.00061 -0.00046 -1.11286 D40 3.08817 0.00001 0.00025 -0.00068 -0.00044 3.08773 D41 0.98104 0.00001 0.00017 -0.00049 -0.00032 0.98072 Item Value Threshold Converged? Maximum Force 0.000164 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.005862 0.010000 YES RMS Displacement 0.001351 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.469 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0187 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0193 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5281 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.5495 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0954 -DE/DX = 0.0 ! ! R7 R(3,4) 1.211 -DE/DX = 0.0 ! ! R8 R(3,8) 1.363 -DE/DX = 0.0002 ! ! R9 R(5,6) 1.5345 -DE/DX = 0.0 ! ! R10 R(5,7) 1.5361 -DE/DX = 0.0 ! ! R11 R(5,12) 1.1 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0926 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0962 -DE/DX = 0.0 ! ! R14 R(6,15) 1.098 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0956 -DE/DX = 0.0 ! ! R16 R(7,17) 1.0972 -DE/DX = 0.0 ! ! R17 R(7,18) 1.0957 -DE/DX = 0.0 ! ! R18 R(8,19) 0.9759 -DE/DX = -0.0002 ! ! A1 A(2,1,9) 110.141 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4154 -DE/DX = 0.0 ! ! A3 A(9,1,10) 106.5991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.1986 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.5257 -DE/DX = 0.0 ! ! A6 A(1,2,11) 107.9005 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.7226 -DE/DX = 0.0 ! ! A8 A(3,2,11) 105.4488 -DE/DX = 0.0 ! ! A9 A(5,2,11) 108.7949 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.212 -DE/DX = 0.0001 ! ! A11 A(2,3,8) 111.7156 -DE/DX = 0.0 ! ! A12 A(4,3,8) 122.0524 -DE/DX = 0.0 ! ! A13 A(2,5,6) 110.4504 -DE/DX = 0.0 ! ! A14 A(2,5,7) 111.7052 -DE/DX = 0.0 ! ! A15 A(2,5,12) 106.862 -DE/DX = 0.0 ! ! A16 A(6,5,7) 111.083 -DE/DX = 0.0 ! ! A17 A(6,5,12) 108.4731 -DE/DX = 0.0 ! ! A18 A(7,5,12) 108.0933 -DE/DX = 0.0 ! ! A19 A(5,6,13) 111.075 -DE/DX = 0.0 ! ! A20 A(5,6,14) 110.4846 -DE/DX = 0.0 ! ! A21 A(5,6,15) 110.703 -DE/DX = 0.0 ! ! A22 A(13,6,14) 108.8451 -DE/DX = 0.0 ! ! A23 A(13,6,15) 107.9992 -DE/DX = 0.0 ! ! A24 A(14,6,15) 107.6253 -DE/DX = 0.0 ! ! A25 A(5,7,16) 110.326 -DE/DX = 0.0 ! ! A26 A(5,7,17) 111.0751 -DE/DX = 0.0 ! ! A27 A(5,7,18) 112.3099 -DE/DX = 0.0 ! ! A28 A(16,7,17) 107.6762 -DE/DX = 0.0 ! ! A29 A(16,7,18) 107.5289 -DE/DX = 0.0 ! ! A30 A(17,7,18) 107.7348 -DE/DX = 0.0 ! ! A31 A(3,8,19) 105.9885 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -61.3824 -DE/DX = 0.0 ! ! D2 D(9,1,2,5) 173.194 -DE/DX = 0.0 ! ! D3 D(9,1,2,11) 54.3483 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 55.4829 -DE/DX = 0.0 ! ! D5 D(10,1,2,5) -69.9407 -DE/DX = 0.0 ! ! D6 D(10,1,2,11) 171.2136 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 119.9126 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -58.4767 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -115.3219 -DE/DX = 0.0 ! ! D10 D(5,2,3,8) 66.2889 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 2.7068 -DE/DX = 0.0 ! ! D12 D(11,2,3,8) -175.6824 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -59.9022 -DE/DX = 0.0 ! ! D14 D(1,2,5,7) 175.928 -DE/DX = 0.0 ! ! D15 D(1,2,5,12) 57.898 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 174.4056 -DE/DX = 0.0 ! ! D17 D(3,2,5,7) 50.2358 -DE/DX = 0.0 ! ! D18 D(3,2,5,12) -67.7942 -DE/DX = 0.0 ! ! D19 D(11,2,5,6) 58.3988 -DE/DX = 0.0 ! ! D20 D(11,2,5,7) -65.771 -DE/DX = 0.0 ! ! D21 D(11,2,5,12) 176.1991 -DE/DX = 0.0 ! ! D22 D(2,3,8,19) 178.6303 -DE/DX = 0.0 ! ! D23 D(4,3,8,19) 0.1637 -DE/DX = 0.0 ! ! D24 D(2,5,6,13) 53.5313 -DE/DX = 0.0 ! ! D25 D(2,5,6,14) 174.4283 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) -66.4459 -DE/DX = 0.0 ! ! D27 D(7,5,6,13) 178.0578 -DE/DX = 0.0 ! ! D28 D(7,5,6,14) -61.0452 -DE/DX = 0.0 ! ! D29 D(7,5,6,15) 58.0806 -DE/DX = 0.0 ! ! D30 D(12,5,6,13) -63.2749 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 57.6222 -DE/DX = 0.0 ! ! D32 D(12,5,6,15) 176.748 -DE/DX = 0.0 ! ! D33 D(2,5,7,16) 178.9739 -DE/DX = 0.0 ! ! D34 D(2,5,7,17) 59.6489 -DE/DX = 0.0 ! ! D35 D(2,5,7,18) -61.0809 -DE/DX = 0.0 ! ! D36 D(6,5,7,16) 55.1598 -DE/DX = 0.0 ! ! D37 D(6,5,7,17) -64.1651 -DE/DX = 0.0 ! ! D38 D(6,5,7,18) 175.105 -DE/DX = 0.0 ! ! D39 D(12,5,7,16) -63.7359 -DE/DX = 0.0 ! ! D40 D(12,5,7,17) 176.9391 -DE/DX = 0.0 ! ! D41 D(12,5,7,18) 56.2093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469014 0.000000 3 C 2.487854 1.528117 0.000000 4 O 3.458641 2.447096 1.211024 0.000000 5 C 2.480934 1.549465 2.547285 3.487905 0.000000 6 C 2.956274 2.533162 3.895362 4.771030 1.534474 7 C 3.844090 2.553574 2.942685 3.494181 1.536053 8 O 2.889160 2.394605 1.362983 2.253049 3.000028 9 H 1.018726 2.055823 2.714148 3.432948 3.370574 10 H 1.019295 2.047548 2.659635 3.762436 2.756938 11 H 2.084946 1.095367 2.103977 2.537015 2.166634 12 H 2.672686 2.144684 2.814039 3.915126 1.100012 13 H 2.570914 2.735378 4.197339 5.162934 2.180400 14 H 3.922419 3.489806 4.712189 5.604152 2.175669 15 H 3.413213 2.835887 4.205938 4.861304 2.179777 16 H 4.647589 3.504885 3.968578 4.558112 2.174644 17 H 4.185044 2.810576 3.251826 3.501437 2.185262 18 H 4.170725 2.839807 2.625735 3.035797 2.199520 19 H 3.763417 3.222766 1.882251 2.276187 3.864897 6 7 8 9 10 6 C 0.000000 7 C 2.531761 0.000000 8 O 4.425307 3.491394 0.000000 9 H 3.841267 4.598177 3.222356 0.000000 10 H 3.406428 4.129939 2.540478 1.634026 0.000000 11 H 2.743411 2.828517 3.284237 2.342963 2.930896 12 H 2.152746 2.149185 2.732196 3.633485 2.524426 13 H 1.092603 3.487730 4.623425 3.426674 2.989132 14 H 1.096186 2.790640 5.076935 4.860364 4.203859 15 H 1.097984 2.771096 5.007180 4.117066 4.091332 16 H 2.742050 1.095641 4.321326 5.493579 4.845434 17 H 2.825548 1.097195 4.126096 4.796530 4.687999 18 H 3.498510 1.095713 2.986699 4.832776 4.307375 19 H 5.334847 4.100787 0.975903 3.937784 3.423789 11 12 13 14 15 11 H 0.000000 12 H 3.049064 0.000000 13 H 3.017598 2.520123 0.000000 14 H 3.772558 2.476535 1.780209 0.000000 15 H 2.600342 3.072694 1.772216 1.770895 0.000000 16 H 3.811111 2.509559 3.763340 2.550140 3.053586 17 H 2.645212 3.072855 3.812632 3.206465 2.618989 18 H 3.244418 2.490509 4.348401 3.778250 3.805309 19 H 3.974469 3.622542 5.583356 5.966157 5.857576 16 17 18 19 16 H 0.000000 17 H 1.770392 0.000000 18 H 1.767532 1.771113 0.000000 19 H 4.925921 4.667072 3.388033 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029794 1.937487 -0.094784 2 6 0 0.012489 0.505905 -0.423838 3 6 0 -1.350136 -0.131690 -0.155756 4 8 0 -2.058875 -0.675498 -0.973399 5 6 0 1.149787 -0.236711 0.321759 6 6 0 2.515963 0.338068 -0.075480 7 6 0 1.095290 -1.752027 0.076184 8 8 0 -1.724039 0.006742 1.147607 9 1 0 -0.644835 2.438057 -0.671074 10 1 0 -0.262011 2.066177 0.873332 11 1 0 0.174000 0.406443 -1.502657 12 1 0 0.996012 -0.059035 1.396380 13 1 0 2.543086 1.420995 0.067059 14 1 0 3.312834 -0.117961 0.523402 15 1 0 2.732741 0.129312 -1.131414 16 1 0 1.918749 -2.252010 0.598067 17 1 0 1.189554 -1.982173 -0.992453 18 1 0 0.159840 -2.197747 0.432347 19 1 0 -2.605571 -0.405692 1.219626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8276627 1.5237182 1.2325147 ********************************************************************** 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) 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 -- -19.19928 -19.14102 -14.32577 -10.31671 -10.22727 Alpha occ. eigenvalues -- -10.19521 -10.17576 -10.16800 -1.10563 -1.01511 Alpha occ. eigenvalues -- -0.89773 -0.79306 -0.70148 -0.67962 -0.61417 Alpha occ. eigenvalues -- -0.57557 -0.49412 -0.49252 -0.47656 -0.46765 Alpha occ. eigenvalues -- -0.44945 -0.41410 -0.41015 -0.39021 -0.38531 Alpha occ. eigenvalues -- -0.37628 -0.34024 -0.33430 -0.32985 -0.31887 Alpha occ. eigenvalues -- -0.29159 -0.23850 Alpha virt. eigenvalues -- 0.00525 0.06055 0.09917 0.10589 0.11754 Alpha virt. eigenvalues -- 0.15402 0.15786 0.16553 0.17453 0.18188 Alpha virt. eigenvalues -- 0.18693 0.19516 0.23467 0.23849 0.24214 Alpha virt. eigenvalues -- 0.25535 0.27562 0.33285 0.37130 0.50399 Alpha virt. eigenvalues -- 0.51350 0.52873 0.54682 0.56725 0.58537 Alpha virt. eigenvalues -- 0.62265 0.64470 0.66179 0.67150 0.70909 Alpha virt. eigenvalues -- 0.71354 0.73004 0.75696 0.78234 0.80993 Alpha virt. eigenvalues -- 0.82283 0.83406 0.84743 0.88963 0.89428 Alpha virt. eigenvalues -- 0.89912 0.90592 0.91222 0.92463 0.93039 Alpha virt. eigenvalues -- 0.93962 0.96174 0.98117 0.98857 0.99857 Alpha virt. eigenvalues -- 1.03714 1.05763 1.07185 1.09989 1.16521 Alpha virt. eigenvalues -- 1.28353 1.32075 1.37719 1.39416 1.42790 Alpha virt. eigenvalues -- 1.45344 1.52305 1.53689 1.60712 1.65373 Alpha virt. eigenvalues -- 1.68903 1.71853 1.76472 1.79346 1.80049 Alpha virt. eigenvalues -- 1.81983 1.83032 1.85053 1.89718 1.90788 Alpha virt. eigenvalues -- 1.96076 1.97310 2.01358 2.04571 2.07229 Alpha virt. eigenvalues -- 2.09089 2.11945 2.18678 2.21876 2.23724 Alpha virt. eigenvalues -- 2.25218 2.27339 2.36629 2.39096 2.44016 Alpha virt. eigenvalues -- 2.46427 2.47630 2.50993 2.53623 2.64437 Alpha virt. eigenvalues -- 2.67543 2.73430 2.79272 2.81950 2.85960 Alpha virt. eigenvalues -- 2.98297 3.08606 3.80094 3.84146 4.14024 Alpha virt. eigenvalues -- 4.19006 4.29444 4.37990 4.52599 4.66180 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.712784 2 C -0.035286 3 C 0.554638 4 O -0.467440 5 C -0.075464 6 C -0.443710 7 C -0.457781 8 O -0.576268 9 H 0.306895 10 H 0.310333 11 H 0.158211 12 H 0.133815 13 H 0.173445 14 H 0.138338 15 H 0.136428 16 H 0.147316 17 H 0.149438 18 H 0.151553 19 H 0.408324 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.095557 2 C 0.122925 3 C 0.554638 4 O -0.467440 5 C 0.058350 6 C 0.004501 7 C -0.009474 8 O -0.167944 9 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1064.9437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4037 Y= 0.4602 Z= 1.5063 Tot= 1.6259 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H11N1O2\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_valine_3483\\0,1\N,1.9122528976,- 0.0645825204,-0.3206971982\C,0.4523248601,-0.1590474857,-0.4536975209\ C,-0.204909316,1.2136393182,-0.5912367186\O,-0.8704212065,1.5976586153 ,-1.527293239\C,-0.1492496627,-0.9675604778,0.7232712477\C,0.430539630 5,-2.388038697,0.7496442094\C,-1.6839199272,-0.9981349858,0.6657357639 \O,0.0710713992,2.0141959389,0.4767826415\H,2.3128400041,0.3686339618, -1.1511530649\H,2.1423260584,0.5432164364,0.4645469602\H,0.2327714962, -0.6828344073,-1.3903256129\H,0.1477257628,-0.4526406602,1.6488467033\ H,1.5229115503,-2.3664708154,0.7560208273\H,0.081868892,-2.9282736202, 1.6374497702\H,0.1075450665,-2.955575358,-0.1330482684\H,-2.0842027008 ,-1.5898147638,1.4964687649\H,-2.0347048097,-1.4550309003,-0.268091291 7\H,-2.1227083576,0.0036557824,0.7325726084\H,-0.366058296,2.867229523 4,0.2933758818\\Version=IA64L-G03RevC.02\State=1-A\HF=-402.3644981\RMS D=5.688e-09\RMSF=5.407e-05\Dipole=0.2431328,0.3532494,0.474647\PG=C01 [X(C5H11N1O2)]\\@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 5 minutes 34.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 05:04:06 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23266.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 25035. 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_valine_3483 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.9122528976,-0.0645825204,-0.3206971982 C,0,0.4523248601,-0.1590474857,-0.4536975209 C,0,-0.204909316,1.2136393182,-0.5912367186 O,0,-0.8704212065,1.5976586153,-1.527293239 C,0,-0.1492496627,-0.9675604778,0.7232712477 C,0,0.4305396305,-2.388038697,0.7496442094 C,0,-1.6839199272,-0.9981349858,0.6657357639 O,0,0.0710713992,2.0141959389,0.4767826415 H,0,2.3128400041,0.3686339618,-1.1511530649 H,0,2.1423260584,0.5432164364,0.4645469602 H,0,0.2327714962,-0.6828344073,-1.3903256129 H,0,0.1477257628,-0.4526406602,1.6488467033 H,0,1.5229115503,-2.3664708154,0.7560208273 H,0,0.081868892,-2.9282736202,1.6374497702 H,0,0.1075450665,-2.955575358,-0.1330482684 H,0,-2.0842027008,-1.5898147638,1.4964687649 H,0,-2.0347048097,-1.4550309003,-0.2680912917 H,0,-2.1227083576,0.0036557824,0.7325726084 H,0,-0.366058296,2.8672295234,0.2933758818 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469014 0.000000 3 C 2.487854 1.528117 0.000000 4 O 3.458641 2.447096 1.211024 0.000000 5 C 2.480934 1.549465 2.547285 3.487905 0.000000 6 C 2.956274 2.533162 3.895362 4.771030 1.534474 7 C 3.844090 2.553574 2.942685 3.494181 1.536053 8 O 2.889160 2.394605 1.362983 2.253049 3.000028 9 H 1.018726 2.055823 2.714148 3.432948 3.370574 10 H 1.019295 2.047548 2.659635 3.762436 2.756938 11 H 2.084946 1.095367 2.103977 2.537015 2.166634 12 H 2.672686 2.144684 2.814039 3.915126 1.100012 13 H 2.570914 2.735378 4.197339 5.162934 2.180400 14 H 3.922419 3.489806 4.712189 5.604152 2.175669 15 H 3.413213 2.835887 4.205938 4.861304 2.179777 16 H 4.647589 3.504885 3.968578 4.558112 2.174644 17 H 4.185044 2.810576 3.251826 3.501437 2.185262 18 H 4.170725 2.839807 2.625735 3.035797 2.199520 19 H 3.763417 3.222766 1.882251 2.276187 3.864897 6 7 8 9 10 6 C 0.000000 7 C 2.531761 0.000000 8 O 4.425307 3.491394 0.000000 9 H 3.841267 4.598177 3.222356 0.000000 10 H 3.406428 4.129939 2.540478 1.634026 0.000000 11 H 2.743411 2.828517 3.284237 2.342963 2.930896 12 H 2.152746 2.149185 2.732196 3.633485 2.524426 13 H 1.092603 3.487730 4.623425 3.426674 2.989132 14 H 1.096186 2.790640 5.076935 4.860364 4.203859 15 H 1.097984 2.771096 5.007180 4.117066 4.091332 16 H 2.742050 1.095641 4.321326 5.493579 4.845434 17 H 2.825548 1.097195 4.126096 4.796530 4.687999 18 H 3.498510 1.095713 2.986699 4.832776 4.307375 19 H 5.334847 4.100787 0.975903 3.937784 3.423789 11 12 13 14 15 11 H 0.000000 12 H 3.049064 0.000000 13 H 3.017598 2.520123 0.000000 14 H 3.772558 2.476535 1.780209 0.000000 15 H 2.600342 3.072694 1.772216 1.770895 0.000000 16 H 3.811111 2.509559 3.763340 2.550140 3.053586 17 H 2.645212 3.072855 3.812632 3.206465 2.618989 18 H 3.244418 2.490509 4.348401 3.778250 3.805309 19 H 3.974469 3.622542 5.583356 5.966157 5.857576 16 17 18 19 16 H 0.000000 17 H 1.770392 0.000000 18 H 1.767532 1.771113 0.000000 19 H 4.925921 4.667072 3.388033 0.000000 Framework group C1[X(C5H11NO2)] Deg. of freedom 51 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029794 1.937487 -0.094784 2 6 0 0.012489 0.505905 -0.423838 3 6 0 -1.350136 -0.131690 -0.155756 4 8 0 -2.058875 -0.675498 -0.973399 5 6 0 1.149787 -0.236711 0.321759 6 6 0 2.515963 0.338068 -0.075480 7 6 0 1.095290 -1.752027 0.076184 8 8 0 -1.724039 0.006742 1.147607 9 1 0 -0.644835 2.438057 -0.671074 10 1 0 -0.262011 2.066177 0.873332 11 1 0 0.174000 0.406443 -1.502657 12 1 0 0.996012 -0.059035 1.396380 13 1 0 2.543086 1.420995 0.067059 14 1 0 3.312834 -0.117961 0.523402 15 1 0 2.732741 0.129312 -1.131414 16 1 0 1.918749 -2.252010 0.598067 17 1 0 1.189554 -1.982173 -0.992453 18 1 0 0.159840 -2.197747 0.432347 19 1 0 -2.605571 -0.405692 1.219626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8276627 1.5237182 1.2325147 127 basis functions, 186 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2784131303 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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) 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) SCF Done: E(RPBE+HF-PBE) = -399.756036618 A.U. after 12 cycles Convg = 0.3677D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 127 NOA= 32 NOB= 32 NVA= 95 NVB= 95 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 N Isotropic = 238.6724 Anisotropy = 30.4441 XX= 213.1002 YX= -4.3155 ZX= -2.1739 XY= -7.8481 YY= 257.5592 ZY= -3.0710 XZ= 2.4209 YZ= 8.8327 ZZ= 245.3578 Eigenvalues: 212.2755 244.7733 258.9685 2 C Isotropic = 148.0041 Anisotropy = 17.9529 XX= 159.7101 YX= 0.1887 ZX= -3.9091 XY= 2.0588 YY= 148.6421 ZY= -1.2978 XZ= 0.4425 YZ= -2.1991 ZZ= 135.6603 Eigenvalues: 135.3271 148.7126 159.9727 3 C Isotropic = 48.5102 Anisotropy = 95.9143 XX= 44.0758 YX= -22.8405 ZX= 41.7405 XY= -16.2293 YY= 102.8558 ZY= -6.5751 XZ= 76.3148 YZ= 8.5145 ZZ= -1.4009 Eigenvalues: -42.8952 75.9728 112.4531 4 O Isotropic = -77.8624 Anisotropy = 539.1914 XX= -127.4516 YX= -197.6510 ZX= 9.3225 XY= -184.3765 YY= 159.9301 ZY= -124.5618 XZ= 11.2144 YZ= -132.4925 ZZ= -266.0656 Eigenvalues: -316.0241 -199.1616 281.5985 5 C Isotropic = 174.8414 Anisotropy = 18.4193 XX= 180.1608 YX= -7.3018 ZX= 5.4512 XY= -5.4162 YY= 176.3691 ZY= -1.5514 XZ= 4.4090 YZ= -7.0202 ZZ= 167.9941 Eigenvalues: 165.7389 171.6643 187.1209 6 C Isotropic = 186.0557 Anisotropy = 29.0946 XX= 199.5877 YX= 11.3611 ZX= -5.0247 XY= 8.3224 YY= 178.2911 ZY= -2.4255 XZ= -7.1050 YZ= -5.5792 ZZ= 180.2882 Eigenvalues: 173.9429 178.7720 205.4521 7 C Isotropic = 186.3913 Anisotropy = 27.6734 XX= 179.9358 YX= 0.2365 ZX= -0.0307 XY= 2.5302 YY= 204.5566 ZY= 0.4477 XZ= -0.5671 YZ= 4.5801 ZZ= 174.6816 Eigenvalues: 174.4401 179.8936 204.8403 8 O Isotropic = 167.9125 Anisotropy = 173.7839 XX= 80.5123 YX= -63.4617 ZX= -3.6323 XY= -85.4658 YY= 157.7374 ZY= 2.4009 XZ= -118.2163 YZ= -44.2999 ZZ= 265.4879 Eigenvalues: 19.0989 200.8702 283.7684 9 H Isotropic = 31.1778 Anisotropy = 16.2971 XX= 28.3865 YX= -5.9168 ZX= 4.9812 XY= -5.7783 YY= 35.0391 ZY= -5.2542 XZ= 4.5747 YZ= -4.2449 ZZ= 30.1079 Eigenvalues: 24.0215 27.4694 42.0425 10 H Isotropic = 31.5657 Anisotropy = 12.7791 XX= 26.4452 YX= -1.8501 ZX= -3.2365 XY= -1.3452 YY= 31.1530 ZY= 4.7046 XZ= -3.5735 YZ= 3.1421 ZZ= 37.0988 Eigenvalues: 25.4068 29.2051 40.0850 11 H Isotropic = 29.3723 Anisotropy = 5.5270 XX= 27.3819 YX= 0.2320 ZX= 0.0446 XY= -0.0069 YY= 27.8787 ZY= 0.6173 XZ= 1.2033 YZ= 1.0107 ZZ= 32.8565 Eigenvalues: 27.3107 27.7493 33.0570 12 H Isotropic = 30.2035 Anisotropy = 7.4356 XX= 28.6392 YX= -0.1142 ZX= -1.0500 XY= -0.9503 YY= 27.1828 ZY= 0.8072 XZ= -1.4357 YZ= 1.0617 ZZ= 34.7885 Eigenvalues: 26.9710 28.4789 35.1606 13 H Isotropic = 29.4995 Anisotropy = 9.7710 XX= 30.5088 YX= 3.2244 ZX= 0.0452 XY= 2.0375 YY= 34.6401 ZY= 1.5207 XZ= 0.3477 YZ= 0.7147 ZZ= 23.3495 Eigenvalues: 23.2394 29.2456 36.0135 14 H Isotropic = 30.9855 Anisotropy = 11.3099 XX= 36.7089 YX= -1.4153 ZX= 4.0842 XY= -0.7997 YY= 27.4391 ZY= -1.4324 XZ= 3.7093 YZ= -1.3360 ZZ= 28.8085 Eigenvalues: 26.3636 28.0675 38.5255 15 H Isotropic = 31.2361 Anisotropy = 9.9269 XX= 31.6917 YX= 0.3664 ZX= -4.8134 XY= 0.3953 YY= 27.4658 ZY= 0.1418 XZ= -4.2096 YZ= 0.5020 ZZ= 34.5509 Eigenvalues: 27.2486 28.6057 37.8541 16 H Isotropic = 30.8102 Anisotropy = 11.4790 XX= 31.2034 YX= -3.5571 ZX= 3.1561 XY= -4.9287 YY= 33.6572 ZY= -3.2354 XZ= 2.8060 YZ= -2.7641 ZZ= 27.5700 Eigenvalues: 25.8242 28.1435 38.4629 17 H Isotropic = 31.0648 Anisotropy = 9.4549 XX= 27.8367 YX= -0.4443 ZX= -0.5782 XY= -1.5054 YY= 31.6208 ZY= 4.8492 XZ= -0.5503 YZ= 4.0506 ZZ= 33.7369 Eigenvalues: 27.4583 28.3680 37.3680 18 H Isotropic = 30.9473 Anisotropy = 9.1806 XX= 32.9346 YX= 2.8882 ZX= -2.2968 XY= 2.8355 YY= 33.8903 ZY= -2.3075 XZ= -1.9141 YZ= -1.6852 ZZ= 26.0170 Eigenvalues: 25.2464 30.5278 37.0677 19 H Isotropic = 27.0323 Anisotropy = 13.0038 XX= 32.1769 YX= 1.5968 ZX= -4.3335 XY= 0.8674 YY= 25.4231 ZY= -2.5661 XZ= -7.1701 YZ= -3.9486 ZZ= 23.4971 Eigenvalues: 19.5957 25.7999 35.7015 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16291 -19.10911 -14.30258 -10.30356 -10.21510 Alpha occ. eigenvalues -- -10.18315 -10.16396 -10.15480 -1.14493 -1.05309 Alpha occ. eigenvalues -- -0.92444 -0.81861 -0.72295 -0.69822 -0.62869 Alpha occ. eigenvalues -- -0.59098 -0.51011 -0.50248 -0.48566 -0.47504 Alpha occ. eigenvalues -- -0.46184 -0.42503 -0.41282 -0.39640 -0.39182 Alpha occ. eigenvalues -- -0.38202 -0.34944 -0.34260 -0.33235 -0.31925 Alpha occ. eigenvalues -- -0.29419 -0.23356 Alpha virt. eigenvalues -- 0.01883 0.09979 0.14233 0.14698 0.15085 Alpha virt. eigenvalues -- 0.18324 0.19749 0.20299 0.20863 0.21726 Alpha virt. eigenvalues -- 0.21921 0.22787 0.26564 0.27249 0.27465 Alpha virt. eigenvalues -- 0.28441 0.31111 0.36848 0.44370 0.65599 Alpha virt. eigenvalues -- 0.68075 0.70355 0.72056 0.75319 0.77308 Alpha virt. eigenvalues -- 0.78434 0.81329 0.82559 0.84889 0.87096 Alpha virt. eigenvalues -- 0.90866 0.94288 0.96704 0.99911 1.02389 Alpha virt. eigenvalues -- 1.03283 1.06717 1.08192 1.10002 1.10729 Alpha virt. eigenvalues -- 1.11542 1.13212 1.14093 1.16594 1.21006 Alpha virt. eigenvalues -- 1.24806 1.34959 1.37590 1.46476 1.47465 Alpha virt. eigenvalues -- 1.55441 1.59926 1.62759 1.66499 1.71070 Alpha virt. eigenvalues -- 1.81788 1.92221 1.94572 1.97149 2.00866 Alpha virt. eigenvalues -- 2.02571 2.05473 2.06021 2.06748 2.07641 Alpha virt. eigenvalues -- 2.08206 2.12148 2.19105 2.24294 2.27498 Alpha virt. eigenvalues -- 2.28511 2.30855 2.36816 2.38018 2.42463 Alpha virt. eigenvalues -- 2.43085 2.48337 2.49590 2.53953 2.56178 Alpha virt. eigenvalues -- 2.62349 2.65431 2.67731 2.70031 2.70379 Alpha virt. eigenvalues -- 2.72687 2.75170 2.77487 2.78825 2.93261 Alpha virt. eigenvalues -- 2.95472 3.06114 3.07680 3.19197 3.41987 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.475038 2 C -0.114026 3 C 0.643496 4 O -0.498415 5 C -0.279472 6 C -0.361479 7 C -0.375142 8 O -0.478437 9 H 0.196437 10 H 0.199033 11 H 0.200927 12 H 0.175438 13 H 0.169757 14 H 0.136140 15 H 0.136073 16 H 0.149364 17 H 0.148390 18 H 0.145765 19 H 0.281191 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.079569 2 C 0.086901 3 C 0.643496 4 O -0.498415 5 C -0.104034 6 C 0.080491 7 C 0.068376 8 O -0.197245 9 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1064.2116 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6331 Y= 0.3927 Z= 1.4134 Tot= 1.5977 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H11N1O2\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_valine_3483\\0,1\N ,0,1.9122528976,-0.0645825204,-0.3206971982\C,0,0.4523248601,-0.159047 4857,-0.4536975209\C,0,-0.204909316,1.2136393182,-0.5912367186\O,0,-0. 8704212065,1.5976586153,-1.527293239\C,0,-0.1492496627,-0.9675604778,0 .7232712477\C,0,0.4305396305,-2.388038697,0.7496442094\C,0,-1.68391992 72,-0.9981349858,0.6657357639\O,0,0.0710713992,2.0141959389,0.47678264 15\H,0,2.3128400041,0.3686339618,-1.1511530649\H,0,2.1423260584,0.5432 164364,0.4645469602\H,0,0.2327714962,-0.6828344073,-1.3903256129\H,0,0 .1477257628,-0.4526406602,1.6488467033\H,0,1.5229115503,-2.3664708154, 0.7560208273\H,0,0.081868892,-2.9282736202,1.6374497702\H,0,0.10754506 65,-2.955575358,-0.1330482684\H,0,-2.0842027008,-1.5898147638,1.496468 7649\H,0,-2.0347048097,-1.4550309003,-0.2680912917\H,0,-2.1227083576,0 .0036557824,0.7325726084\H,0,-0.366058296,2.8672295234,0.2933758818\\V ersion=IA64L-G03RevC.02\State=1-A\HF=-399.7560366\RMSD=3.677e-09\Dipol e=0.2087393,0.4253988,0.4130108\PG=C01 [X(C5H11N1O2)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 33.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 05:04:40 2006.