Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-30228.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 30229. 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 20-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_alanine_3343 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.7556 -0.3209 1.3214 C 0.2616 0.3607 0.1157 C -1.1887 0.3881 0.1351 O -1.8087 1.4421 0.1312 C 0.8064 -0.3393 -1.1508 O -1.8307 -0.6568 0.1411 H 0.4369 0.2104 2.135 H 1.7767 -0.2689 1.3112 H 0.6639 1.3791 0.1374 H 1.8984 -0.3281 -1.1571 H 0.4598 0.1692 -2.0539 H 0.4795 -1.3805 -1.1951 H -2.7107 -0.655 0.1287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4705 estimate D2E/DX2 ! ! R2 R(1,7) 1.0226 estimate D2E/DX2 ! ! R3 R(1,8) 1.0225 estimate D2E/DX2 ! ! R4 R(2,3) 1.4507 estimate D2E/DX2 ! ! R5 R(2,5) 1.5462 estimate D2E/DX2 ! ! R6 R(2,9) 1.0952 estimate D2E/DX2 ! ! R7 R(3,4) 1.2228 estimate D2E/DX2 ! ! R8 R(3,6) 1.2264 estimate D2E/DX2 ! ! R9 R(5,10) 1.0921 estimate D2E/DX2 ! ! R10 R(5,11) 1.0928 estimate D2E/DX2 ! ! R11 R(5,12) 1.0922 estimate D2E/DX2 ! ! R12 R(6,13) 0.8801 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.8675 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.6823 estimate D2E/DX2 ! ! A3 A(7,1,8) 107.0221 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4901 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.0835 estimate D2E/DX2 ! ! A6 A(1,2,9) 106.94 estimate D2E/DX2 ! ! A7 A(3,2,5) 111.8236 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.4509 estimate D2E/DX2 ! ! A9 A(5,2,9) 107.925 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5417 estimate D2E/DX2 ! ! A11 A(2,3,6) 120.4857 estimate D2E/DX2 ! ! A12 A(4,3,6) 117.9678 estimate D2E/DX2 ! ! A13 A(2,5,10) 110.6341 estimate D2E/DX2 ! ! A14 A(2,5,11) 110.7618 estimate D2E/DX2 ! ! A15 A(2,5,12) 111.0595 estimate D2E/DX2 ! ! A16 A(10,5,11) 107.9143 estimate D2E/DX2 ! ! A17 A(10,5,12) 107.9883 estimate D2E/DX2 ! ! A18 A(11,5,12) 108.3685 estimate D2E/DX2 ! ! A19 A(3,6,13) 121.4414 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -61.0442 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 175.6381 estimate D2E/DX2 ! ! D3 D(7,1,2,9) 58.6423 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -176.2327 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 60.4496 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -56.5462 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 119.6891 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -61.1215 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -118.0272 estimate D2E/DX2 ! ! D10 D(5,2,3,6) 61.1622 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 2.1824 estimate D2E/DX2 ! ! D12 D(9,2,3,6) -178.6282 estimate D2E/DX2 ! ! D13 D(1,2,5,10) -59.3979 estimate D2E/DX2 ! ! D14 D(1,2,5,11) -179.0187 estimate D2E/DX2 ! ! D15 D(1,2,5,12) 60.5098 estimate D2E/DX2 ! ! D16 D(3,2,5,10) 178.6586 estimate D2E/DX2 ! ! D17 D(3,2,5,11) 59.0378 estimate D2E/DX2 ! ! D18 D(3,2,5,12) -61.4337 estimate D2E/DX2 ! ! D19 D(9,2,5,10) 56.9826 estimate D2E/DX2 ! ! D20 D(9,2,5,11) -62.6383 estimate D2E/DX2 ! ! D21 D(9,2,5,12) 176.8903 estimate D2E/DX2 ! ! D22 D(2,3,6,13) -178.1582 estimate D2E/DX2 ! ! D23 D(4,3,6,13) 1.0596 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470485 0.000000 3 C 2.385433 1.450689 0.000000 4 O 3.331723 2.335767 1.222837 0.000000 5 C 2.472790 1.546231 2.482554 3.414038 0.000000 6 O 2.862671 2.326730 1.226383 2.099039 2.953660 7 H 1.022641 2.032460 2.583361 3.251925 3.351892 8 H 1.022474 2.030060 3.257063 4.144275 2.647240 9 H 2.073708 1.095196 2.101003 2.473410 2.152362 10 H 2.729287 2.184852 3.422413 4.305336 1.092076 11 H 3.423499 2.187034 2.749034 3.397209 1.092837 12 H 2.744404 2.190309 2.771330 3.868075 1.092210 13 H 3.680950 3.141080 1.845151 2.282858 3.755899 6 7 8 9 10 6 O 0.000000 7 H 3.141605 0.000000 8 H 3.812209 1.644214 0.000000 9 H 3.219927 2.325467 2.309120 0.000000 10 H 3.962266 3.641962 2.472007 2.472701 0.000000 11 H 3.278215 4.189165 3.640063 2.511436 1.766671 12 H 2.765176 3.690846 3.033137 3.070008 1.766994 13 H 0.880089 3.831650 4.656623 3.940249 4.796243 11 12 13 11 H 0.000000 12 H 1.771862 0.000000 13 H 3.936384 3.529330 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.218778 1.233938 0.315092 2 6 0 0.626828 0.095211 -0.402697 3 6 0 -0.784240 0.000099 -0.079684 4 8 0 -1.645515 0.088192 -0.943267 5 6 0 1.385647 -1.205688 -0.052430 6 8 0 -1.146493 -0.187345 1.076886 7 1 0 0.741330 2.083206 0.004315 8 1 0 2.194410 1.313949 0.019806 9 1 0 0.762442 0.286931 -1.472420 10 1 0 2.439829 -1.121570 -0.324923 11 1 0 0.965427 -2.056994 -0.593713 12 1 0 1.329684 -1.416672 1.017746 13 1 0 -1.997904 -0.270928 1.283456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3318880 2.8056109 2.6310816 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.9996844757 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.695572279 A.U. after 14 cycles Convg = 0.3781D-08 -V/T = 2.0069 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19404 -19.10630 -14.32103 -10.30293 -10.22404 Alpha occ. eigenvalues -- -10.18647 -1.15988 -0.99711 -0.89793 -0.76089 Alpha occ. eigenvalues -- -0.70675 -0.63193 -0.51274 -0.48791 -0.48348 Alpha occ. eigenvalues -- -0.45540 -0.44454 -0.40620 -0.37706 -0.37510 Alpha occ. eigenvalues -- -0.35596 -0.30131 -0.25064 -0.24193 Alpha virt. eigenvalues -- 0.01992 0.07032 0.09983 0.13242 0.14549 Alpha virt. eigenvalues -- 0.16084 0.17607 0.18592 0.20207 0.25401 Alpha virt. eigenvalues -- 0.27760 0.35574 0.41096 0.52978 0.53784 Alpha virt. eigenvalues -- 0.55223 0.58996 0.61323 0.64332 0.65759 Alpha virt. eigenvalues -- 0.69934 0.72784 0.75416 0.76984 0.82617 Alpha virt. eigenvalues -- 0.85287 0.87000 0.88036 0.89088 0.91417 Alpha virt. eigenvalues -- 0.92854 0.95678 0.96605 0.97103 0.99976 Alpha virt. eigenvalues -- 1.01542 1.07971 1.10233 1.15844 1.29217 Alpha virt. eigenvalues -- 1.32746 1.36890 1.44471 1.47570 1.57004 Alpha virt. eigenvalues -- 1.61438 1.71626 1.74143 1.75211 1.77411 Alpha virt. eigenvalues -- 1.83896 1.86803 1.91195 1.91716 1.96290 Alpha virt. eigenvalues -- 2.00661 2.08129 2.09112 2.13546 2.22166 Alpha virt. eigenvalues -- 2.25045 2.25963 2.31062 2.35212 2.46908 Alpha virt. eigenvalues -- 2.49435 2.54909 2.68087 2.69623 2.79179 Alpha virt. eigenvalues -- 2.90279 2.94632 3.04469 3.18551 3.78078 Alpha virt. eigenvalues -- 3.92650 4.17315 4.26596 4.42536 4.62521 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.719391 2 C -0.030631 3 C 0.531950 4 O -0.505152 5 C -0.461575 6 O -0.464405 7 H 0.302810 8 H 0.298956 9 H 0.151573 10 H 0.147520 11 H 0.159576 12 H 0.174893 13 H 0.413877 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.117625 2 C 0.120942 3 C 0.531950 4 O -0.505152 5 C 0.020414 6 O -0.050529 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 561.8309 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2965 Y= -0.0747 Z= 0.6947 Tot= 1.4728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.138061409 RMS 0.026849890 Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00759 0.01418 0.02028 0.03988 Eigenvalues --- 0.04681 0.04768 0.05217 0.05434 0.05497 Eigenvalues --- 0.06720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17449 0.18424 0.24999 Eigenvalues --- 0.25000 0.27974 0.34219 0.34487 0.34558 Eigenvalues --- 0.34574 0.35682 0.38155 0.43919 0.43946 Eigenvalues --- 0.76933 0.92610 0.941371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=4.934D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.065D-01. Angle between NR and scaled steps= 23.54 degrees. Angle between quadratic step and forces= 29.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03889247 RMS(Int)= 0.00174033 Iteration 2 RMS(Cart)= 0.00281331 RMS(Int)= 0.00006950 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00006932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77881 0.01162 0.00000 0.02507 0.02507 2.80389 R2 1.93251 -0.00237 0.00000 -0.00434 -0.00434 1.92817 R3 1.93220 -0.00312 0.00000 -0.00571 -0.00571 1.92649 R4 2.74140 0.04163 0.00000 0.08531 0.08531 2.82671 R5 2.92195 -0.00520 0.00000 -0.01347 -0.01347 2.90848 R6 2.06962 0.00119 0.00000 0.00265 0.00265 2.07227 R7 2.31083 0.02174 0.00000 0.02075 0.02075 2.33157 R8 2.31753 0.13806 0.00000 0.13371 0.13371 2.45123 R9 2.06372 0.00240 0.00000 0.00530 0.00530 2.06903 R10 2.06516 0.00162 0.00000 0.00358 0.00358 2.06875 R11 2.06398 0.00136 0.00000 0.00301 0.00301 2.06699 R12 1.66313 0.11629 0.00000 0.13278 0.13278 1.79591 A1 1.88264 0.00418 0.00000 0.01562 0.01557 1.89822 A2 1.87941 0.00324 0.00000 0.01209 0.01204 1.89145 A3 1.86789 -0.00331 0.00000 -0.01258 -0.01269 1.85520 A4 1.91096 0.00183 0.00000 0.00472 0.00469 1.91565 A5 1.92132 -0.00644 0.00000 -0.01998 -0.01994 1.90138 A6 1.86645 0.00852 0.00000 0.04750 0.04766 1.91411 A7 1.95169 0.00236 0.00000 0.00171 0.00163 1.95332 A8 1.92773 -0.00726 0.00000 -0.03701 -0.03711 1.89063 A9 1.88365 0.00117 0.00000 0.00479 0.00471 1.88836 A10 2.12130 -0.00305 0.00000 -0.00855 -0.00855 2.11275 A11 2.10287 -0.03341 0.00000 -0.09372 -0.09372 2.00915 A12 2.05893 0.03646 0.00000 0.10230 0.10230 2.16123 A13 1.93093 -0.00173 0.00000 -0.00693 -0.00695 1.92398 A14 1.93316 -0.00039 0.00000 -0.00130 -0.00130 1.93185 A15 1.93835 -0.00184 0.00000 -0.00665 -0.00667 1.93169 A16 1.88346 0.00083 0.00000 0.00262 0.00261 1.88607 A17 1.88475 0.00172 0.00000 0.00615 0.00612 1.89087 A18 1.89139 0.00160 0.00000 0.00682 0.00682 1.89820 A19 2.11955 -0.03314 0.00000 -0.12436 -0.12436 1.99519 D1 -1.06542 0.00051 0.00000 -0.00109 -0.00114 -1.06657 D2 3.06546 0.00059 0.00000 0.00686 0.00684 3.07231 D3 1.02350 -0.00221 0.00000 -0.01515 -0.01498 1.00852 D4 -3.07584 0.00062 0.00000 -0.00042 -0.00053 -3.07637 D5 1.05505 0.00070 0.00000 0.00754 0.00745 1.06250 D6 -0.98692 -0.00211 0.00000 -0.01447 -0.01437 -1.00129 D7 2.08897 0.00382 0.00000 0.01731 0.01723 2.10620 D8 -1.06677 0.00428 0.00000 0.02062 0.02052 -1.04625 D9 -2.05996 -0.00149 0.00000 -0.00361 -0.00371 -2.06367 D10 1.06748 -0.00103 0.00000 -0.00030 -0.00042 1.06706 D11 0.03809 -0.00338 0.00000 -0.02159 -0.02138 0.01671 D12 -3.11765 -0.00292 0.00000 -0.01828 -0.01809 -3.13574 D13 -1.03669 -0.00273 0.00000 -0.01913 -0.01914 -1.05583 D14 -3.12447 -0.00239 0.00000 -0.01706 -0.01706 -3.14152 D15 1.05610 -0.00292 0.00000 -0.02035 -0.02034 1.03575 D16 3.11818 -0.00216 0.00000 -0.01232 -0.01237 3.10581 D17 1.03040 -0.00182 0.00000 -0.01025 -0.01029 1.02011 D18 -1.07222 -0.00235 0.00000 -0.01354 -0.01358 -1.08580 D19 0.99453 0.00463 0.00000 0.02952 0.02956 1.02409 D20 -1.09324 0.00496 0.00000 0.03160 0.03164 -1.06161 D21 3.08732 0.00443 0.00000 0.02830 0.02835 3.11567 D22 -3.10945 -0.00074 0.00000 -0.00571 -0.00574 -3.11519 D23 0.01849 -0.00058 0.00000 -0.00332 -0.00329 0.01521 Item Value Threshold Converged? Maximum Force 0.138061 0.002500 NO RMS Force 0.026850 0.001667 NO Maximum Displacement 0.129184 0.010000 NO RMS Displacement 0.038086 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.483754 0.000000 3 C 2.437141 1.495830 0.000000 4 O 3.392704 2.379865 1.233816 0.000000 5 C 2.460256 1.539101 2.514959 3.451196 0.000000 6 O 2.859882 2.359490 1.297138 2.233125 2.944198 7 H 1.020342 2.053385 2.640489 3.330208 3.346906 8 H 1.019454 2.048008 3.312951 4.207218 2.644953 9 H 2.121187 1.096597 2.114589 2.477139 2.150670 10 H 2.713301 2.175621 3.458583 4.340441 1.094882 11 H 3.418897 2.181216 2.767373 3.424700 1.094734 12 H 2.710283 2.180397 2.795975 3.904610 1.093805 13 H 3.737112 3.213659 1.897614 2.380701 3.805411 6 7 8 9 10 6 O 0.000000 7 H 3.165564 0.000000 8 H 3.806759 1.632209 0.000000 9 H 3.259762 2.385968 2.377408 0.000000 10 H 3.952374 3.628356 2.464364 2.477190 0.000000 11 H 3.282519 4.197641 3.647387 2.497781 1.772151 12 H 2.713206 3.660788 3.006074 3.067024 1.774484 13 H 0.950353 3.899840 4.712742 4.001805 4.848868 11 12 13 11 H 0.000000 12 H 1.779047 0.000000 13 H 3.982812 3.554357 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.247117 1.221379 0.306498 2 6 0 0.629058 0.090732 -0.429141 3 6 0 -0.826253 0.004733 -0.094205 4 8 0 -1.688008 0.098685 -0.972188 5 6 0 1.378068 -1.205863 -0.073254 6 8 0 -1.092032 -0.184596 1.161216 7 1 0 0.792127 2.088075 0.018540 8 1 0 2.221208 1.299513 0.016105 9 1 0 0.725145 0.256328 -1.508896 10 1 0 2.431050 -1.126526 -0.362566 11 1 0 0.944245 -2.060659 -0.601990 12 1 0 1.330224 -1.396636 1.002723 13 1 0 -2.018725 -0.260067 1.357976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1181109 2.7078720 2.6098791 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.7130903981 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.726450588 A.U. after 13 cycles Convg = 0.3056D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038738512 RMS 0.007843475 Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00759 0.01418 0.02092 0.03988 Eigenvalues --- 0.04640 0.04796 0.05252 0.05478 0.05558 Eigenvalues --- 0.06627 0.15262 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.17238 0.18399 0.24555 Eigenvalues --- 0.27693 0.28014 0.34215 0.34486 0.34560 Eigenvalues --- 0.34574 0.35861 0.37545 0.43921 0.43951 Eigenvalues --- 0.69982 0.85056 1.005351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.33312 -0.33312 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03746268 RMS(Int)= 0.00204021 Iteration 2 RMS(Cart)= 0.00228632 RMS(Int)= 0.00032239 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00032237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80389 -0.00136 0.00835 -0.01390 -0.00554 2.79834 R2 1.92817 -0.00035 -0.00145 0.00040 -0.00105 1.92712 R3 1.92649 -0.00041 -0.00190 0.00066 -0.00124 1.92525 R4 2.82671 0.01434 0.02842 0.02062 0.04904 2.87575 R5 2.90848 -0.00216 -0.00449 -0.00520 -0.00969 2.89879 R6 2.07227 0.00082 0.00088 0.00226 0.00315 2.07541 R7 2.33157 -0.02112 0.00691 -0.03593 -0.02902 2.30255 R8 2.45123 0.03874 0.04454 0.01686 0.06140 2.51263 R9 2.06903 0.00065 0.00177 0.00063 0.00240 2.07143 R10 2.06875 0.00047 0.00119 0.00053 0.00172 2.07047 R11 2.06699 -0.00017 0.00100 -0.00171 -0.00071 2.06628 R12 1.79591 0.02261 0.04423 -0.00049 0.04374 1.83965 A1 1.89822 0.00177 0.00519 0.00611 0.01129 1.90950 A2 1.89145 -0.00037 0.00401 -0.01003 -0.00602 1.88544 A3 1.85520 -0.00083 -0.00423 -0.00372 -0.00795 1.84724 A4 1.91565 0.00014 0.00156 -0.00833 -0.00653 1.90912 A5 1.90138 -0.00187 -0.00664 0.00431 -0.00292 1.89846 A6 1.91411 0.00448 0.01588 0.05885 0.07435 1.98846 A7 1.95332 0.00058 0.00054 -0.01294 -0.01260 1.94072 A8 1.89063 -0.00418 -0.01236 -0.05559 -0.06768 1.82294 A9 1.88836 0.00100 0.00157 0.01579 0.01555 1.90391 A10 2.11275 0.00956 -0.00285 0.05434 0.05149 2.16424 A11 2.00915 -0.00705 -0.03122 -0.00061 -0.03184 1.97731 A12 2.16123 -0.00251 0.03408 -0.05379 -0.01971 2.14151 A13 1.92398 -0.00097 -0.00232 -0.00685 -0.00919 1.91479 A14 1.93185 0.00063 -0.00043 0.00685 0.00642 1.93827 A15 1.93169 -0.00102 -0.00222 -0.00420 -0.00645 1.92524 A16 1.88607 -0.00004 0.00087 -0.00370 -0.00283 1.88324 A17 1.89087 0.00085 0.00204 0.00230 0.00428 1.89515 A18 1.89820 0.00059 0.00227 0.00568 0.00796 1.90616 A19 1.99519 -0.01981 -0.04143 -0.10603 -0.14746 1.84773 D1 -1.06657 0.00025 -0.00038 -0.02870 -0.02894 -1.09551 D2 3.07231 0.00066 0.00228 -0.01011 -0.00744 3.06486 D3 1.00852 -0.00205 -0.00499 -0.06600 -0.07151 0.93701 D4 -3.07637 0.00050 -0.00018 -0.02220 -0.02225 -3.09862 D5 1.06250 0.00090 0.00248 -0.00361 -0.00074 1.06175 D6 -1.00129 -0.00181 -0.00479 -0.05950 -0.06481 -1.06610 D7 2.10620 0.00160 0.00574 0.01620 0.02195 2.12815 D8 -1.04625 0.00158 0.00684 0.00973 0.01650 -1.02975 D9 -2.06367 -0.00028 -0.00124 0.00737 0.00576 -2.05791 D10 1.06706 -0.00031 -0.00014 0.00090 0.00032 1.06738 D11 0.01671 -0.00140 -0.00712 -0.01684 -0.02350 -0.00679 D12 -3.13574 -0.00142 -0.00603 -0.02331 -0.02895 3.11850 D13 -1.05583 -0.00192 -0.00637 -0.04621 -0.05263 -1.10846 D14 -3.14152 -0.00165 -0.00568 -0.04157 -0.04728 3.09439 D15 1.03575 -0.00214 -0.00678 -0.05047 -0.05726 0.97850 D16 3.10581 -0.00120 -0.00412 -0.03027 -0.03451 3.07130 D17 1.02011 -0.00093 -0.00343 -0.02563 -0.02915 0.99096 D18 -1.08580 -0.00142 -0.00452 -0.03453 -0.03913 -1.12493 D19 1.02409 0.00297 0.00985 0.03597 0.04592 1.07001 D20 -1.06161 0.00324 0.01054 0.04061 0.05128 -1.01033 D21 3.11567 0.00275 0.00944 0.03171 0.04130 -3.12622 D22 -3.11519 -0.00051 -0.00191 -0.00809 -0.01011 -3.12530 D23 0.01521 -0.00046 -0.00110 -0.01399 -0.01497 0.00023 Item Value Threshold Converged? Maximum Force 0.038739 0.002500 NO RMS Force 0.007843 0.001667 NO Maximum Displacement 0.161367 0.010000 NO RMS Displacement 0.037857 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480819 0.000000 3 C 2.450418 1.521781 0.000000 4 O 3.424254 2.423694 1.218459 0.000000 5 C 2.451121 1.533972 2.521274 3.467498 0.000000 6 O 2.851696 2.384091 1.329629 2.236744 2.936459 7 H 1.019788 2.058234 2.669588 3.386220 3.342415 8 H 1.018799 2.040725 3.327705 4.252600 2.630519 9 H 2.172182 1.098262 2.087085 2.477748 2.158937 10 H 2.721282 2.165356 3.467041 4.361394 1.096151 11 H 3.413967 2.181996 2.758311 3.430545 1.095643 12 H 2.669135 2.170928 2.807025 3.912638 1.093430 13 H 3.727151 3.205790 1.850243 2.255797 3.797617 6 7 8 9 10 6 O 0.000000 7 H 3.184451 0.000000 8 H 3.793210 1.626366 0.000000 9 H 3.257167 2.433140 2.455711 0.000000 10 H 3.952660 3.629556 2.466621 2.496754 0.000000 11 H 3.260926 4.201375 3.646448 2.494694 1.772093 12 H 2.696528 3.629252 2.949125 3.069497 1.777948 13 H 0.973498 3.900949 4.701112 3.932317 4.849098 11 12 13 11 H 0.000000 12 H 1.784542 0.000000 13 H 3.943603 3.578454 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.262482 1.222184 0.257088 2 6 0 0.648247 0.076804 -0.452592 3 6 0 -0.833715 0.008463 -0.113568 4 8 0 -1.725290 0.056312 -0.942692 5 6 0 1.372695 -1.209041 -0.034446 6 8 0 -1.069541 -0.129810 1.187654 7 1 0 0.837152 2.090016 -0.068380 8 1 0 2.242657 1.273388 -0.016016 9 1 0 0.675194 0.164508 -1.547014 10 1 0 2.420382 -1.163557 -0.353556 11 1 0 0.915954 -2.088134 -0.502439 12 1 0 1.344178 -1.324365 1.052511 13 1 0 -2.037598 -0.176525 1.279215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1472483 2.6790867 2.5864902 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.9212247221 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.732208748 A.U. after 13 cycles Convg = 0.3969D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017126492 RMS 0.002627398 Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.78D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00754 0.01418 0.02048 0.03987 Eigenvalues --- 0.04633 0.04951 0.05216 0.05467 0.05633 Eigenvalues --- 0.06712 0.15465 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16146 0.17067 0.18446 0.24450 Eigenvalues --- 0.27699 0.28049 0.34090 0.34487 0.34527 Eigenvalues --- 0.34568 0.34832 0.37482 0.43923 0.43978 Eigenvalues --- 0.60816 0.83723 1.010861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.13074 -0.13074 Cosine: 0.966 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01547181 RMS(Int)= 0.00017825 Iteration 2 RMS(Cart)= 0.00017460 RMS(Int)= 0.00004325 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004325 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79834 -0.00475 -0.00072 -0.01490 -0.01563 2.78272 R2 1.92712 0.00031 -0.00014 0.00080 0.00066 1.92778 R3 1.92525 0.00077 -0.00016 0.00199 0.00182 1.92708 R4 2.87575 0.00284 0.00641 0.00777 0.01419 2.88994 R5 2.89879 -0.00010 -0.00127 -0.00016 -0.00143 2.89736 R6 2.07541 0.00123 0.00041 0.00404 0.00445 2.07987 R7 2.30255 -0.00558 -0.00379 -0.00561 -0.00940 2.29315 R8 2.51263 0.01713 0.00803 0.02157 0.02960 2.54223 R9 2.07143 0.00021 0.00031 0.00064 0.00096 2.07238 R10 2.07047 -0.00030 0.00022 -0.00103 -0.00081 2.06966 R11 2.06628 -0.00031 -0.00009 -0.00099 -0.00109 2.06520 R12 1.83965 0.00270 0.00572 0.00476 0.01048 1.85012 A1 1.90950 0.00048 0.00148 0.00440 0.00586 1.91536 A2 1.88544 0.00067 -0.00079 0.00632 0.00551 1.89095 A3 1.84724 -0.00026 -0.00104 0.00186 0.00079 1.84803 A4 1.90912 0.00013 -0.00085 0.00216 0.00135 1.91047 A5 1.89846 0.00097 -0.00038 0.00543 0.00497 1.90343 A6 1.98846 -0.00070 0.00972 -0.01240 -0.00274 1.98572 A7 1.94072 -0.00108 -0.00165 -0.00444 -0.00611 1.93461 A8 1.82294 0.00057 -0.00885 0.00994 0.00113 1.82408 A9 1.90391 0.00002 0.00203 -0.00092 0.00088 1.90479 A10 2.16424 -0.00035 0.00673 -0.00305 0.00367 2.16791 A11 1.97731 0.00072 -0.00416 0.00423 0.00006 1.97737 A12 2.14151 -0.00037 -0.00258 -0.00105 -0.00364 2.13787 A13 1.91479 0.00029 -0.00120 0.00264 0.00144 1.91623 A14 1.93827 0.00029 0.00084 0.00182 0.00266 1.94093 A15 1.92524 -0.00043 -0.00084 -0.00293 -0.00377 1.92147 A16 1.88324 -0.00029 -0.00037 -0.00185 -0.00222 1.88102 A17 1.89515 0.00008 0.00056 0.00062 0.00118 1.89633 A18 1.90616 0.00005 0.00104 -0.00031 0.00073 1.90690 A19 1.84773 0.00130 -0.01928 0.01499 -0.00429 1.84344 D1 -1.09551 -0.00037 -0.00378 -0.02389 -0.02764 -1.12315 D2 3.06486 0.00027 -0.00097 -0.02316 -0.02407 3.04079 D3 0.93701 0.00000 -0.00935 -0.01758 -0.02700 0.91001 D4 -3.09862 -0.00068 -0.00291 -0.03178 -0.03468 -3.13330 D5 1.06175 -0.00004 -0.00010 -0.03106 -0.03111 1.03064 D6 -1.06610 -0.00031 -0.00847 -0.02547 -0.03403 -1.10013 D7 2.12815 -0.00042 0.00287 -0.00709 -0.00421 2.12394 D8 -1.02975 -0.00024 0.00216 0.00202 0.00418 -1.02556 D9 -2.05791 0.00020 0.00075 -0.00172 -0.00102 -2.05893 D10 1.06738 0.00037 0.00004 0.00738 0.00738 1.07475 D11 -0.00679 0.00001 -0.00307 0.00069 -0.00234 -0.00913 D12 3.11850 0.00019 -0.00378 0.00980 0.00606 3.12455 D13 -1.10846 0.00015 -0.00688 0.02669 0.01980 -1.08866 D14 3.09439 0.00014 -0.00618 0.02615 0.01996 3.11435 D15 0.97850 0.00017 -0.00749 0.02730 0.01981 0.99831 D16 3.07130 0.00003 -0.00451 0.02324 0.01872 3.09002 D17 0.99096 0.00002 -0.00381 0.02270 0.01889 1.00984 D18 -1.12493 0.00005 -0.00512 0.02385 0.01873 -1.10620 D19 1.07001 -0.00007 0.00600 0.01424 0.02025 1.09026 D20 -1.01033 -0.00008 0.00670 0.01370 0.02041 -0.98992 D21 -3.12622 -0.00005 0.00540 0.01485 0.02026 -3.10596 D22 -3.12530 -0.00018 -0.00132 -0.00641 -0.00773 -3.13303 D23 0.00023 -0.00001 -0.00196 0.00253 0.00057 0.00081 Item Value Threshold Converged? Maximum Force 0.017126 0.002500 NO RMS Force 0.002627 0.001667 NO Maximum Displacement 0.038972 0.010000 NO RMS Displacement 0.015463 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472550 0.000000 3 C 2.451070 1.529288 0.000000 4 O 3.420611 2.428602 1.213483 0.000000 5 C 2.448180 1.533215 2.521537 3.465644 0.000000 6 O 2.861363 2.403280 1.345292 2.244147 2.947946 7 H 1.020140 2.055224 2.686245 3.397223 3.341103 8 H 1.019764 2.038014 3.333344 4.261522 2.618641 9 H 2.164823 1.100619 2.096096 2.488163 2.160671 10 H 2.712958 2.166120 3.471196 4.368458 1.096658 11 H 3.410302 2.182917 2.766058 3.435283 1.095215 12 H 2.674412 2.167097 2.792459 3.893190 1.092855 13 H 3.739290 3.226636 1.864851 2.262210 3.813455 6 7 8 9 10 6 O 0.000000 7 H 3.214932 0.000000 8 H 3.797121 1.627902 0.000000 9 H 3.279763 2.420883 2.464166 0.000000 10 H 3.960491 3.618538 2.447146 2.507156 0.000000 11 H 3.287764 4.199720 3.633356 2.490695 1.770724 12 H 2.686180 3.638094 2.942082 3.068876 1.778645 13 H 0.979044 3.933962 4.710279 3.955834 4.862915 11 12 13 11 H 0.000000 12 H 1.784189 0.000000 13 H 3.975757 3.573182 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.261827 1.217424 0.266403 2 6 0 0.656939 0.082776 -0.451292 3 6 0 -0.834595 0.008297 -0.121894 4 8 0 -1.719825 0.063903 -0.950035 5 6 0 1.371976 -1.209184 -0.038603 6 8 0 -1.082592 -0.136712 1.192366 7 1 0 0.859642 2.092248 -0.070665 8 1 0 2.252769 1.255962 0.028773 9 1 0 0.692846 0.180847 -1.546944 10 1 0 2.428035 -1.158411 -0.329842 11 1 0 0.930535 -2.081408 -0.532416 12 1 0 1.314123 -1.340678 1.044769 13 1 0 -2.057327 -0.179389 1.273587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1292729 2.6664325 2.5826294 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.5065723878 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.732667755 A.U. after 11 cycles Convg = 0.8477D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004780931 RMS 0.000816263 Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.04D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00711 0.01418 0.02072 0.03987 Eigenvalues --- 0.04494 0.04950 0.05190 0.05466 0.05632 Eigenvalues --- 0.06724 0.15460 0.16000 0.16000 0.16006 Eigenvalues --- 0.16069 0.16247 0.17060 0.18340 0.23807 Eigenvalues --- 0.27992 0.28032 0.33816 0.34306 0.34492 Eigenvalues --- 0.34578 0.34604 0.38152 0.43922 0.44069 Eigenvalues --- 0.55644 0.80603 1.002681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16448 -0.15703 0.00038 -0.00783 Cosine: 0.996 > 0.710 Length: 0.938 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01058905 RMS(Int)= 0.00010441 Iteration 2 RMS(Cart)= 0.00010663 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78272 -0.00130 -0.00242 -0.00362 -0.00604 2.77668 R2 1.92778 -0.00025 0.00007 -0.00068 -0.00062 1.92717 R3 1.92708 -0.00021 0.00025 -0.00062 -0.00037 1.92670 R4 2.88994 -0.00090 0.00337 -0.00340 -0.00003 2.88991 R5 2.89736 0.00028 -0.00041 0.00119 0.00078 2.89813 R6 2.07987 0.00004 0.00078 -0.00008 0.00070 2.08057 R7 2.29315 -0.00036 -0.00160 -0.00049 -0.00209 2.29107 R8 2.54223 0.00478 0.00637 0.00436 0.01073 2.55297 R9 2.07238 -0.00003 0.00022 -0.00014 0.00007 2.07246 R10 2.06966 -0.00012 -0.00009 -0.00035 -0.00044 2.06922 R11 2.06520 0.00009 -0.00016 0.00033 0.00017 2.06537 R12 1.85012 -0.00272 0.00309 -0.00487 -0.00179 1.84834 A1 1.91536 0.00017 0.00117 0.00250 0.00365 1.91901 A2 1.89095 0.00048 0.00096 0.00456 0.00550 1.89645 A3 1.84803 -0.00003 -0.00003 0.00328 0.00321 1.85125 A4 1.91047 0.00007 0.00021 0.00060 0.00081 1.91129 A5 1.90343 0.00037 0.00064 0.00302 0.00365 1.90708 A6 1.98572 -0.00005 0.00048 0.00185 0.00232 1.98804 A7 1.93461 -0.00039 -0.00109 -0.00258 -0.00368 1.93093 A8 1.82408 -0.00001 -0.00061 -0.00303 -0.00364 1.82044 A9 1.90479 -0.00002 0.00030 -0.00024 0.00002 1.90481 A10 2.16791 0.00007 0.00092 0.00088 0.00176 2.16967 A11 1.97737 -0.00087 -0.00096 -0.00366 -0.00466 1.97271 A12 2.13787 0.00080 0.00006 0.00266 0.00268 2.14055 A13 1.91623 0.00012 0.00011 0.00088 0.00099 1.91722 A14 1.94093 -0.00019 0.00048 -0.00160 -0.00112 1.93981 A15 1.92147 0.00023 -0.00072 0.00189 0.00117 1.92264 A16 1.88102 0.00003 -0.00037 0.00015 -0.00021 1.88081 A17 1.89633 -0.00015 0.00027 -0.00076 -0.00049 1.89584 A18 1.90690 -0.00005 0.00023 -0.00060 -0.00037 1.90653 A19 1.84344 0.00043 -0.00278 0.00251 -0.00027 1.84317 D1 -1.12315 -0.00002 -0.00477 -0.01164 -0.01640 -1.13955 D2 3.04079 0.00019 -0.00396 -0.01072 -0.01467 3.02612 D3 0.91001 -0.00002 -0.00509 -0.01390 -0.01899 0.89102 D4 -3.13330 -0.00035 -0.00587 -0.01940 -0.02528 3.12461 D5 1.03064 -0.00014 -0.00506 -0.01848 -0.02355 1.00709 D6 -1.10013 -0.00035 -0.00619 -0.02166 -0.02787 -1.12801 D7 2.12394 0.00006 -0.00039 0.00835 0.00795 2.13188 D8 -1.02556 -0.00023 0.00097 -0.00877 -0.00779 -1.03336 D9 -2.05893 0.00031 -0.00015 0.01085 0.01068 -2.04825 D10 1.07475 0.00002 0.00121 -0.00626 -0.00506 1.06970 D11 -0.00913 0.00009 -0.00073 0.00760 0.00689 -0.00224 D12 3.12455 -0.00021 0.00064 -0.00951 -0.00886 3.11570 D13 -1.08866 -0.00007 0.00272 -0.01517 -0.01246 -1.10111 D14 3.11435 -0.00006 0.00280 -0.01492 -0.01213 3.10222 D15 0.99831 -0.00003 0.00267 -0.01438 -0.01171 0.98660 D16 3.09002 -0.00015 0.00273 -0.01624 -0.01352 3.07651 D17 1.00984 -0.00014 0.00281 -0.01600 -0.01319 0.99666 D18 -1.10620 -0.00011 0.00268 -0.01545 -0.01277 -1.11897 D19 1.09026 0.00009 0.00390 -0.01102 -0.00712 1.08314 D20 -0.98992 0.00011 0.00399 -0.01077 -0.00679 -0.99671 D21 -3.10596 0.00013 0.00386 -0.01023 -0.00637 -3.11233 D22 -3.13303 0.00015 -0.00139 0.00878 0.00739 -3.12564 D23 0.00081 -0.00014 -0.00004 -0.00801 -0.00806 -0.00725 Item Value Threshold Converged? Maximum Force 0.004781 0.002500 NO RMS Force 0.000816 0.001667 YES Maximum Displacement 0.039896 0.010000 NO RMS Displacement 0.010608 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469354 0.000000 3 C 2.449178 1.529272 0.000000 4 O 3.421309 2.428757 1.212379 0.000000 5 C 2.449118 1.533626 2.518661 3.458819 0.000000 6 O 2.862775 2.404195 1.350971 2.249894 2.939706 7 H 1.019814 2.054663 2.694686 3.409730 3.342175 8 H 1.019567 2.038893 3.333797 4.269206 2.613797 9 H 2.163868 1.100988 2.093512 2.485580 2.161316 10 H 2.721944 2.167233 3.469333 4.361157 1.096697 11 H 3.409181 2.182299 2.755382 3.418672 1.094983 12 H 2.672731 2.168374 2.795934 3.893199 1.092946 13 H 3.741105 3.227063 1.868891 2.269466 3.802661 6 7 8 9 10 6 O 0.000000 7 H 3.233303 0.000000 8 H 3.791139 1.629457 0.000000 9 H 3.280818 2.417109 2.477558 0.000000 10 H 3.956605 3.622067 2.451802 2.505895 0.000000 11 H 3.268634 4.199196 3.632922 2.492600 1.770432 12 H 2.681407 3.640328 2.923643 3.070256 1.778440 13 H 0.978099 3.955190 4.706501 3.956628 4.855808 11 12 13 11 H 0.000000 12 H 1.783843 0.000000 13 H 3.951809 3.566360 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.266710 -1.211621 0.274876 2 6 0 -0.657365 -0.088884 -0.451181 3 6 0 0.834604 -0.018046 -0.123030 4 8 0 1.719695 -0.076855 -0.949479 5 6 0 -1.361085 1.213818 -0.051489 6 8 0 1.078437 0.147977 1.195343 7 1 0 -0.882526 -2.093899 -0.062778 8 1 0 -2.263000 -1.236919 0.059736 9 1 0 -0.690201 -0.195483 -1.546504 10 1 0 -2.414981 1.175209 -0.352416 11 1 0 -0.903973 2.077373 -0.545765 12 1 0 -1.312194 1.351323 1.031671 13 1 0 2.051872 0.193434 1.279214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1162680 2.6690079 2.5871328 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4813314893 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.732731686 A.U. after 15 cycles Convg = 0.3855D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001923085 RMS 0.000323397 Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 6.87D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00576 0.01416 0.02563 0.03991 Eigenvalues --- 0.04302 0.04950 0.05358 0.05483 0.05621 Eigenvalues --- 0.06715 0.15411 0.15835 0.16000 0.16000 Eigenvalues --- 0.16030 0.16176 0.16949 0.18003 0.23882 Eigenvalues --- 0.27968 0.29184 0.33968 0.34315 0.34490 Eigenvalues --- 0.34576 0.34632 0.37366 0.43876 0.44026 Eigenvalues --- 0.55853 0.71696 1.005961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.02111 0.13776 -0.16757 0.00128 0.00741 Cosine: 0.983 > 0.500 Length: 0.902 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00643422 RMS(Int)= 0.00005827 Iteration 2 RMS(Cart)= 0.00006049 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77668 -0.00019 -0.00275 -0.00013 -0.00288 2.77380 R2 1.92717 -0.00023 0.00013 -0.00083 -0.00069 1.92647 R3 1.92670 -0.00025 0.00034 -0.00096 -0.00062 1.92608 R4 2.88991 -0.00047 0.00119 -0.00189 -0.00070 2.88921 R5 2.89813 0.00000 -0.00003 0.00021 0.00019 2.89832 R6 2.08057 0.00001 0.00068 -0.00029 0.00038 2.08095 R7 2.29107 0.00020 -0.00144 0.00071 -0.00073 2.29033 R8 2.55297 0.00073 0.00341 0.00167 0.00508 2.55804 R9 2.07246 -0.00001 0.00009 -0.00007 0.00002 2.07248 R10 2.06922 -0.00000 -0.00018 0.00001 -0.00017 2.06905 R11 2.06537 0.00002 -0.00019 0.00027 0.00008 2.06545 R12 1.84834 -0.00192 0.00026 -0.00290 -0.00264 1.84570 A1 1.91901 0.00002 0.00079 0.00128 0.00206 1.92107 A2 1.89645 0.00018 0.00096 0.00264 0.00359 1.90003 A3 1.85125 0.00001 0.00036 0.00191 0.00224 1.85348 A4 1.91129 0.00023 0.00025 0.00210 0.00236 1.91365 A5 1.90708 0.00006 0.00104 0.00052 0.00157 1.90865 A6 1.98804 -0.00007 -0.00139 0.00197 0.00059 1.98863 A7 1.93093 -0.00025 -0.00095 -0.00160 -0.00255 1.92838 A8 1.82044 0.00010 0.00097 -0.00119 -0.00023 1.82021 A9 1.90481 -0.00008 -0.00003 -0.00198 -0.00198 1.90283 A10 2.16967 0.00019 0.00024 0.00126 0.00147 2.17115 A11 1.97271 0.00013 0.00088 -0.00193 -0.00108 1.97163 A12 2.14055 -0.00031 -0.00111 0.00096 -0.00018 2.14037 A13 1.91722 -0.00003 0.00038 -0.00009 0.00029 1.91751 A14 1.93981 -0.00006 0.00035 -0.00115 -0.00080 1.93901 A15 1.92264 0.00001 -0.00047 0.00073 0.00026 1.92289 A16 1.88081 0.00005 -0.00035 0.00060 0.00025 1.88106 A17 1.89584 0.00004 0.00009 0.00031 0.00041 1.89625 A18 1.90653 -0.00000 -0.00001 -0.00037 -0.00038 1.90615 A19 1.84317 0.00036 0.00152 0.00010 0.00161 1.84478 D1 -1.13955 -0.00013 -0.00448 -0.01146 -0.01593 -1.15548 D2 3.02612 -0.00001 -0.00412 -0.01113 -0.01525 3.01087 D3 0.89102 0.00010 -0.00396 -0.01033 -0.01427 0.87676 D4 3.12461 -0.00026 -0.00585 -0.01594 -0.02179 3.10281 D5 1.00709 -0.00014 -0.00549 -0.01561 -0.02112 0.98598 D6 -1.12801 -0.00003 -0.00533 -0.01481 -0.02013 -1.14814 D7 2.13188 -0.00017 -0.00082 -0.00439 -0.00521 2.12668 D8 -1.03336 0.00024 0.00020 0.00949 0.00970 -1.02366 D9 -2.04825 -0.00010 0.00004 -0.00340 -0.00335 -2.05160 D10 1.06970 0.00031 0.00107 0.01048 0.01156 1.08125 D11 -0.00224 -0.00026 0.00014 -0.00714 -0.00701 -0.00926 D12 3.11570 0.00015 0.00116 0.00674 0.00789 3.12359 D13 -1.10111 0.00008 0.00348 -0.00581 -0.00233 -1.10345 D14 3.10222 0.00007 0.00345 -0.00578 -0.00233 3.09990 D15 0.98660 0.00012 0.00355 -0.00503 -0.00148 0.98511 D16 3.07651 -0.00009 0.00308 -0.00775 -0.00466 3.07185 D17 0.99666 -0.00009 0.00305 -0.00771 -0.00465 0.99200 D18 -1.11897 -0.00005 0.00315 -0.00697 -0.00381 -1.12278 D19 1.08314 -0.00002 0.00245 -0.00432 -0.00187 1.08127 D20 -0.99671 -0.00003 0.00242 -0.00428 -0.00186 -0.99857 D21 -3.11233 0.00001 0.00252 -0.00354 -0.00102 -3.11335 D22 -3.12564 -0.00018 -0.00094 -0.00595 -0.00689 -3.13253 D23 -0.00725 0.00023 0.00008 0.00767 0.00774 0.00049 Item Value Threshold Converged? Maximum Force 0.001923 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.032081 0.010000 NO RMS Displacement 0.006441 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467830 0.000000 3 C 2.449678 1.528903 0.000000 4 O 3.420273 2.429017 1.211993 0.000000 5 C 2.449335 1.533724 2.516214 3.458038 0.000000 6 O 2.859531 2.405206 1.353659 2.251847 2.943104 7 H 1.019446 2.054452 2.704467 3.416216 3.341961 8 H 1.019239 2.039803 3.334884 4.273477 2.607613 9 H 2.163080 1.101190 2.093160 2.486331 2.160089 10 H 2.724105 2.167542 3.467478 4.360152 1.096709 11 H 3.408405 2.181743 2.749595 3.415414 1.094892 12 H 2.673234 2.168680 2.795110 3.893614 1.092991 13 H 3.736671 3.227519 1.871308 2.272946 3.805155 6 7 8 9 10 6 O 0.000000 7 H 3.240285 0.000000 8 H 3.783039 1.630271 0.000000 9 H 3.282608 2.413485 2.486632 0.000000 10 H 3.959922 3.619406 2.448279 2.503928 0.000000 11 H 3.271518 4.198344 3.629207 2.490964 1.770529 12 H 2.685575 3.643391 2.910760 3.069641 1.778746 13 H 0.976701 3.961904 4.698532 3.958547 4.858117 11 12 13 11 H 0.000000 12 H 1.783561 0.000000 13 H 3.954369 3.569195 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.264135 -1.215574 0.259158 2 6 0 -0.657414 -0.083992 -0.452134 3 6 0 0.834309 -0.011451 -0.124953 4 8 0 1.719717 -0.062173 -0.951032 5 6 0 -1.361697 1.213791 -0.037341 6 8 0 1.078447 0.128155 1.199168 7 1 0 -0.890625 -2.094244 -0.098193 8 1 0 -2.264057 -1.230687 0.062241 9 1 0 -0.690965 -0.175838 -1.548974 10 1 0 -2.415083 1.179494 -0.340609 11 1 0 -0.902957 2.082821 -0.520178 12 1 0 -1.314228 1.338284 1.047499 13 1 0 2.050363 0.171241 1.285589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1124111 2.6685118 2.5881789 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4584966010 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) 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) = -323.732743568 A.U. after 11 cycles Convg = 0.6501D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001206931 RMS 0.000229602 Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.82D-01 RLast= 5.17D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00236 0.00461 0.01410 0.03805 0.03984 Eigenvalues --- 0.04354 0.04925 0.05314 0.05470 0.05616 Eigenvalues --- 0.06784 0.14860 0.15978 0.16000 0.16051 Eigenvalues --- 0.16128 0.16157 0.17182 0.18215 0.23645 Eigenvalues --- 0.28000 0.29599 0.33631 0.34303 0.34492 Eigenvalues --- 0.34574 0.34623 0.36578 0.43844 0.43984 Eigenvalues --- 0.58849 0.67240 0.993131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.74693 0.41390 -0.16425 -0.00318 -0.00148 DIIS coeff's: 0.00807 Cosine: 0.948 > 0.500 Length: 0.965 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00291510 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77380 0.00005 -0.00036 0.00040 0.00005 2.77384 R2 1.92647 -0.00010 0.00012 -0.00038 -0.00027 1.92621 R3 1.92608 -0.00016 0.00015 -0.00051 -0.00037 1.92571 R4 2.88921 -0.00026 -0.00089 0.00009 -0.00080 2.88841 R5 2.89832 0.00014 0.00026 0.00010 0.00036 2.89867 R6 2.08095 -0.00004 -0.00004 -0.00003 -0.00007 2.08088 R7 2.29033 0.00036 -0.00009 0.00059 0.00049 2.29083 R8 2.55804 -0.00121 -0.00114 0.00018 -0.00096 2.55708 R9 2.07248 -0.00002 -0.00006 0.00001 -0.00004 2.07244 R10 2.06905 0.00004 -0.00006 0.00013 0.00007 2.06911 R11 2.06545 0.00003 -0.00001 0.00009 0.00009 2.06554 R12 1.84570 -0.00076 -0.00102 -0.00027 -0.00129 1.84441 A1 1.92107 -0.00001 -0.00015 0.00024 0.00009 1.92116 A2 1.90003 -0.00018 -0.00010 -0.00028 -0.00038 1.89965 A3 1.85348 0.00009 0.00010 0.00058 0.00068 1.85416 A4 1.91365 -0.00004 -0.00046 0.00091 0.00044 1.91409 A5 1.90865 -0.00005 0.00035 -0.00066 -0.00031 1.90834 A6 1.98863 0.00001 -0.00064 0.00019 -0.00045 1.98817 A7 1.92838 0.00011 0.00014 0.00018 0.00033 1.92870 A8 1.82021 0.00004 0.00021 0.00093 0.00115 1.82136 A9 1.90283 -0.00006 0.00036 -0.00147 -0.00109 1.90174 A10 2.17115 0.00009 -0.00037 0.00042 0.00005 2.17120 A11 1.97163 0.00024 0.00049 0.00028 0.00077 1.97240 A12 2.14037 -0.00034 -0.00021 -0.00071 -0.00092 2.13946 A13 1.91751 0.00001 0.00020 -0.00005 0.00015 1.91766 A14 1.93901 0.00000 -0.00002 -0.00015 -0.00017 1.93884 A15 1.92289 -0.00002 0.00023 -0.00037 -0.00014 1.92275 A16 1.88106 0.00000 -0.00009 0.00028 0.00019 1.88125 A17 1.89625 0.00002 -0.00026 0.00057 0.00031 1.89656 A18 1.90615 -0.00002 -0.00007 -0.00025 -0.00032 1.90583 A19 1.84478 -0.00004 0.00154 -0.00086 0.00068 1.84546 D1 -1.15548 -0.00002 0.00169 -0.00741 -0.00572 -1.16119 D2 3.01087 -0.00010 0.00158 -0.00778 -0.00621 3.00466 D3 0.87676 0.00001 0.00124 -0.00550 -0.00426 0.87250 D4 3.10281 -0.00002 0.00172 -0.00808 -0.00636 3.09645 D5 0.98598 -0.00010 0.00161 -0.00845 -0.00685 0.97912 D6 -1.14814 0.00001 0.00127 -0.00618 -0.00490 -1.15304 D7 2.12668 0.00021 0.00233 0.00305 0.00538 2.13205 D8 -1.02366 -0.00016 -0.00400 0.00124 -0.00276 -1.02642 D9 -2.05160 0.00019 0.00256 0.00292 0.00549 -2.04610 D10 1.08125 -0.00018 -0.00376 0.00112 -0.00264 1.07861 D11 -0.00926 0.00020 0.00322 0.00180 0.00501 -0.00425 D12 3.12359 -0.00017 -0.00311 -0.00001 -0.00312 3.12047 D13 -1.10345 0.00002 -0.00098 0.00385 0.00287 -1.10058 D14 3.09990 0.00001 -0.00098 0.00363 0.00265 3.10254 D15 0.98511 0.00004 -0.00103 0.00429 0.00326 0.98837 D16 3.07185 0.00004 -0.00073 0.00304 0.00231 3.07416 D17 0.99200 0.00002 -0.00073 0.00282 0.00209 0.99409 D18 -1.12278 0.00005 -0.00079 0.00348 0.00270 -1.12008 D19 1.08127 -0.00004 -0.00128 0.00265 0.00137 1.08264 D20 -0.99857 -0.00006 -0.00128 0.00243 0.00114 -0.99743 D21 -3.11335 -0.00002 -0.00134 0.00309 0.00175 -3.11160 D22 -3.13253 0.00021 0.00307 0.00156 0.00462 -3.12791 D23 0.00049 -0.00015 -0.00313 -0.00021 -0.00333 -0.00284 Item Value Threshold Converged? Maximum Force 0.001207 0.002500 YES RMS Force 0.000230 0.001667 YES Maximum Displacement 0.011373 0.010000 NO RMS Displacement 0.002914 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467854 0.000000 3 C 2.449729 1.528480 0.000000 4 O 3.422412 2.428889 1.212254 0.000000 5 C 2.449245 1.533913 2.516308 3.456349 0.000000 6 O 2.861588 2.405038 1.353148 2.251055 2.942287 7 H 1.019304 2.054428 2.707344 3.422149 3.341516 8 H 1.019044 2.039415 3.334339 4.275792 2.603975 9 H 2.162762 1.101153 2.093664 2.487297 2.159424 10 H 2.722739 2.167800 3.467548 4.359313 1.096687 11 H 3.408367 2.181814 2.750664 3.412949 1.094928 12 H 2.674420 2.168777 2.793979 3.890688 1.093036 13 H 3.739110 3.226860 1.870837 2.272154 3.802771 6 7 8 9 10 6 O 0.000000 7 H 3.246960 0.000000 8 H 3.782601 1.630417 0.000000 9 H 3.282821 2.411798 2.487613 0.000000 10 H 3.958885 3.616437 2.443213 2.503778 0.000000 11 H 3.271300 4.198025 3.625795 2.489619 1.770662 12 H 2.683486 3.645140 2.907624 3.069125 1.778962 13 H 0.976019 3.970215 4.698706 3.958521 4.855794 11 12 13 11 H 0.000000 12 H 1.783426 0.000000 13 H 3.952042 3.565166 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.267397 -1.213995 0.259341 2 6 0 -0.657122 -0.084241 -0.451866 3 6 0 0.834267 -0.015267 -0.124372 4 8 0 1.719878 -0.063051 -0.950793 5 6 0 -1.358844 1.215424 -0.037926 6 8 0 1.079217 0.127504 1.198740 7 1 0 -0.900260 -2.093870 -0.101229 8 1 0 -2.268004 -1.222444 0.066561 9 1 0 -0.691859 -0.175972 -1.548642 10 1 0 -2.412750 1.182445 -0.339452 11 1 0 -0.899224 2.082942 -0.522723 12 1 0 -1.309092 1.341568 1.046666 13 1 0 2.050403 0.172179 1.284850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1143927 2.6681094 2.5875718 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4673094335 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RB+HF-LYP) = -323.732750582 A.U. after 9 cycles Convg = 0.3637D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000851903 RMS 0.000125932 Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.00D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00239 0.00408 0.01379 0.03975 0.04297 Eigenvalues --- 0.04760 0.04978 0.05324 0.05528 0.05615 Eigenvalues --- 0.06794 0.15473 0.15981 0.16021 0.16074 Eigenvalues --- 0.16132 0.16513 0.17216 0.18330 0.23813 Eigenvalues --- 0.27857 0.29651 0.34253 0.34485 0.34537 Eigenvalues --- 0.34563 0.34913 0.35982 0.43902 0.44027 Eigenvalues --- 0.55266 0.71250 0.996571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.18192 -0.09606 -0.10615 -0.01828 0.04271 DIIS coeff's: -0.00635 0.00220 Cosine: 0.975 > 0.500 Length: 0.993 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00205783 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77384 0.00011 0.00041 -0.00013 0.00028 2.77412 R2 1.92621 -0.00001 -0.00012 0.00004 -0.00008 1.92613 R3 1.92571 -0.00002 -0.00018 0.00005 -0.00012 1.92559 R4 2.88841 -0.00016 -0.00074 -0.00005 -0.00079 2.88762 R5 2.89867 0.00006 0.00011 0.00023 0.00034 2.89901 R6 2.08088 -0.00002 -0.00016 0.00009 -0.00007 2.08081 R7 2.29083 0.00010 0.00027 0.00004 0.00031 2.29113 R8 2.55708 -0.00085 -0.00114 -0.00022 -0.00136 2.55572 R9 2.07244 -0.00002 -0.00005 -0.00004 -0.00009 2.07235 R10 2.06911 0.00001 0.00004 -0.00002 0.00002 2.06913 R11 2.06554 0.00001 0.00005 0.00000 0.00006 2.06559 R12 1.84441 -0.00016 -0.00094 0.00023 -0.00071 1.84370 A1 1.92116 0.00000 -0.00009 0.00015 0.00005 1.92121 A2 1.89965 -0.00006 -0.00014 -0.00020 -0.00034 1.89931 A3 1.85416 0.00003 0.00022 0.00017 0.00040 1.85456 A4 1.91409 0.00002 0.00018 -0.00005 0.00013 1.91422 A5 1.90834 -0.00002 -0.00015 -0.00002 -0.00017 1.90817 A6 1.98817 0.00000 0.00023 -0.00028 -0.00005 1.98812 A7 1.92870 -0.00001 0.00010 -0.00030 -0.00021 1.92850 A8 1.82136 -0.00001 0.00002 0.00029 0.00031 1.82167 A9 1.90174 0.00002 -0.00035 0.00036 0.00001 1.90175 A10 2.17120 0.00000 0.00019 -0.00040 -0.00021 2.17099 A11 1.97240 0.00007 0.00021 0.00031 0.00052 1.97292 A12 2.13946 -0.00007 -0.00040 0.00009 -0.00032 2.13914 A13 1.91766 -0.00006 -0.00005 -0.00032 -0.00037 1.91729 A14 1.93884 0.00001 -0.00015 0.00012 -0.00003 1.93881 A15 1.92275 0.00004 0.00011 0.00022 0.00033 1.92308 A16 1.88125 0.00002 0.00013 -0.00002 0.00011 1.88136 A17 1.89656 0.00001 0.00006 0.00008 0.00014 1.89670 A18 1.90583 -0.00002 -0.00009 -0.00008 -0.00018 1.90565 A19 1.84546 -0.00015 0.00010 -0.00055 -0.00046 1.84500 D1 -1.16119 -0.00003 -0.00113 -0.00388 -0.00501 -1.16620 D2 3.00466 -0.00001 -0.00126 -0.00347 -0.00473 2.99994 D3 0.87250 -0.00003 -0.00084 -0.00373 -0.00457 0.86793 D4 3.09645 -0.00003 -0.00127 -0.00406 -0.00532 3.09113 D5 0.97912 -0.00001 -0.00140 -0.00364 -0.00504 0.97408 D6 -1.15304 -0.00003 -0.00098 -0.00390 -0.00488 -1.15792 D7 2.13205 0.00003 0.00059 0.00207 0.00265 2.13471 D8 -1.02642 0.00004 0.00035 0.00190 0.00226 -1.02416 D9 -2.04610 0.00000 0.00057 0.00182 0.00239 -2.04371 D10 1.07861 0.00002 0.00033 0.00166 0.00199 1.08060 D11 -0.00425 0.00002 0.00021 0.00226 0.00247 -0.00178 D12 3.12047 0.00003 -0.00002 0.00209 0.00207 3.12254 D13 -1.10058 -0.00001 -0.00037 -0.00184 -0.00221 -1.10278 D14 3.10254 -0.00000 -0.00040 -0.00169 -0.00209 3.10045 D15 0.98837 -0.00001 -0.00025 -0.00181 -0.00207 0.98630 D16 3.07416 -0.00001 -0.00054 -0.00158 -0.00212 3.07203 D17 0.99409 -0.00000 -0.00058 -0.00143 -0.00201 0.99208 D18 -1.12008 -0.00001 -0.00043 -0.00155 -0.00198 -1.12207 D19 1.08264 -0.00000 -0.00042 -0.00196 -0.00239 1.08025 D20 -0.99743 0.00000 -0.00046 -0.00181 -0.00227 -0.99970 D21 -3.11160 -0.00000 -0.00031 -0.00193 -0.00224 -3.11384 D22 -3.12791 0.00001 0.00037 0.00034 0.00071 -3.12720 D23 -0.00284 0.00002 0.00014 0.00017 0.00032 -0.00252 Item Value Threshold Converged? Maximum Force 0.000852 0.002500 YES RMS Force 0.000126 0.001667 YES Maximum Displacement 0.007891 0.010000 YES RMS Displacement 0.002058 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4679 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0193 -DE/DX = 0.0 ! ! R3 R(1,8) 1.019 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5285 -DE/DX = -0.0002 ! ! R5 R(2,5) 1.5339 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.1012 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2123 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.3531 -DE/DX = -0.0009 ! ! R9 R(5,10) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,12) 1.093 -DE/DX = 0.0 ! ! R12 R(6,13) 0.976 -DE/DX = -0.0002 ! ! A1 A(2,1,7) 110.0742 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.842 -DE/DX = -0.0001 ! ! A3 A(7,1,8) 106.2358 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6692 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.3401 -DE/DX = 0.0 ! ! A6 A(1,2,9) 113.9139 -DE/DX = 0.0 ! ! A7 A(3,2,5) 110.5066 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.3562 -DE/DX = 0.0 ! ! A9 A(5,2,9) 108.9618 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.4006 -DE/DX = 0.0 ! ! A11 A(2,3,6) 113.0103 -DE/DX = 0.0001 ! ! A12 A(4,3,6) 122.5818 -DE/DX = -0.0001 ! ! A13 A(2,5,10) 109.8739 -DE/DX = -0.0001 ! ! A14 A(2,5,11) 111.0875 -DE/DX = 0.0 ! ! A15 A(2,5,12) 110.1656 -DE/DX = 0.0 ! ! A16 A(10,5,11) 107.7875 -DE/DX = 0.0 ! ! A17 A(10,5,12) 108.6648 -DE/DX = 0.0 ! ! A18 A(11,5,12) 109.196 -DE/DX = 0.0 ! ! A19 A(3,6,13) 105.7371 -DE/DX = -0.0002 ! ! D1 D(7,1,2,3) -66.5314 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 172.1546 -DE/DX = 0.0 ! ! D3 D(7,1,2,9) 49.9906 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 177.4136 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 56.0996 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -66.0644 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 122.1576 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -58.8093 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) -117.2331 -DE/DX = 0.0 ! ! D10 D(5,2,3,6) 61.8 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -0.2434 -DE/DX = 0.0 ! ! D12 D(9,2,3,6) 178.7897 -DE/DX = 0.0 ! ! D13 D(1,2,5,10) -63.0583 -DE/DX = 0.0 ! ! D14 D(1,2,5,11) 177.7626 -DE/DX = 0.0 ! ! D15 D(1,2,5,12) 56.6294 -DE/DX = 0.0 ! ! D16 D(3,2,5,10) 176.1362 -DE/DX = 0.0 ! ! D17 D(3,2,5,11) 56.9571 -DE/DX = 0.0 ! ! D18 D(3,2,5,12) -64.176 -DE/DX = 0.0 ! ! D19 D(9,2,5,10) 62.0306 -DE/DX = 0.0 ! ! D20 D(9,2,5,11) -57.1484 -DE/DX = 0.0 ! ! D21 D(9,2,5,12) -178.2816 -DE/DX = 0.0 ! ! D22 D(2,3,6,13) -179.216 -DE/DX = 0.0 ! ! D23 D(4,3,6,13) -0.1628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467854 0.000000 3 C 2.449729 1.528480 0.000000 4 O 3.422412 2.428889 1.212254 0.000000 5 C 2.449245 1.533913 2.516308 3.456349 0.000000 6 O 2.861588 2.405038 1.353148 2.251055 2.942287 7 H 1.019304 2.054428 2.707344 3.422149 3.341516 8 H 1.019044 2.039415 3.334339 4.275792 2.603975 9 H 2.162762 1.101153 2.093664 2.487297 2.159424 10 H 2.722739 2.167800 3.467548 4.359313 1.096687 11 H 3.408367 2.181814 2.750664 3.412949 1.094928 12 H 2.674420 2.168777 2.793979 3.890688 1.093036 13 H 3.739110 3.226860 1.870837 2.272154 3.802771 6 7 8 9 10 6 O 0.000000 7 H 3.246960 0.000000 8 H 3.782601 1.630417 0.000000 9 H 3.282821 2.411798 2.487613 0.000000 10 H 3.958885 3.616437 2.443213 2.503778 0.000000 11 H 3.271300 4.198025 3.625795 2.489619 1.770662 12 H 2.683486 3.645140 2.907624 3.069125 1.778962 13 H 0.976019 3.970215 4.698706 3.958521 4.855794 11 12 13 11 H 0.000000 12 H 1.783426 0.000000 13 H 3.952042 3.565166 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.267397 -1.213995 0.259341 2 6 0 -0.657122 -0.084241 -0.451866 3 6 0 0.834267 -0.015267 -0.124372 4 8 0 1.719878 -0.063051 -0.950793 5 6 0 -1.358844 1.215424 -0.037926 6 8 0 1.079217 0.127504 1.198740 7 1 0 -0.900260 -2.093870 -0.101229 8 1 0 -2.268004 -1.222444 0.066561 9 1 0 -0.691859 -0.175972 -1.548642 10 1 0 -2.412750 1.182445 -0.339452 11 1 0 -0.899224 2.082942 -0.522723 12 1 0 -1.309092 1.341568 1.046666 13 1 0 2.050403 0.172179 1.284850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1143927 2.6681094 2.5875718 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19320 -19.13780 -14.32380 -10.31591 -10.23164 Alpha occ. eigenvalues -- -10.18646 -1.10244 -1.01145 -0.89585 -0.75245 Alpha occ. eigenvalues -- -0.66461 -0.58991 -0.50402 -0.48610 -0.47081 Alpha occ. eigenvalues -- -0.45770 -0.43580 -0.40482 -0.37875 -0.37186 Alpha occ. eigenvalues -- -0.37027 -0.31522 -0.27144 -0.24580 Alpha virt. eigenvalues -- 0.00592 0.06687 0.08928 0.13064 0.14540 Alpha virt. eigenvalues -- 0.15450 0.17504 0.18864 0.20711 0.22429 Alpha virt. eigenvalues -- 0.25169 0.32185 0.36803 0.51600 0.53315 Alpha virt. eigenvalues -- 0.54232 0.56732 0.60797 0.64670 0.65913 Alpha virt. eigenvalues -- 0.70022 0.72170 0.74389 0.75420 0.79229 Alpha virt. eigenvalues -- 0.84052 0.85715 0.88196 0.88417 0.91224 Alpha virt. eigenvalues -- 0.91502 0.93887 0.96459 0.96871 0.99408 Alpha virt. eigenvalues -- 1.01066 1.07385 1.08871 1.12562 1.28216 Alpha virt. eigenvalues -- 1.33798 1.37815 1.42408 1.45263 1.52184 Alpha virt. eigenvalues -- 1.62993 1.68765 1.73887 1.74582 1.77060 Alpha virt. eigenvalues -- 1.80651 1.81810 1.84254 1.88666 1.92203 Alpha virt. eigenvalues -- 1.95658 2.02415 2.07907 2.11508 2.17190 Alpha virt. eigenvalues -- 2.24609 2.28192 2.32261 2.34354 2.45054 Alpha virt. eigenvalues -- 2.47752 2.49546 2.61565 2.66370 2.73544 Alpha virt. eigenvalues -- 2.77890 2.83502 2.97160 3.08209 3.76611 Alpha virt. eigenvalues -- 3.84127 4.11020 4.21767 4.40699 4.59475 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.710442 2 C -0.029509 3 C 0.569540 4 O -0.465008 5 C -0.458752 6 O -0.547170 7 H 0.304020 8 H 0.301028 9 H 0.142389 10 H 0.145439 11 H 0.157986 12 H 0.183342 13 H 0.407136 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.105394 2 C 0.112880 3 C 0.569540 4 O -0.465008 5 C 0.028016 6 O -0.140034 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 577.6999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4079 Y= -0.1114 Z= 0.0143 Tot= 1.4124 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H7N1O2\MILO\20-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_alanine_3343\\0,1\N,1.2141238695,- 0.442371241,1.2155435213\C,0.752904301,0.2752843994,0.0210386823\C,-0. 774418305,0.3343379851,0.0140456278\O,-1.420025742,1.3598136143,-0.019 8868449\C,1.2686871415,-0.4416585338,-1.2330939211\O,-1.3511530974,-0. 8896570375,0.0289632515\H,0.9895217917,0.0925998946,2.0536014425\H,2.2 303534971,-0.5119500141,1.1857784468\H,1.067088392,1.3300457928,-0.015 0891843\H,2.3649523007,-0.4177362353,-1.2519036998\H,0.9077635338,0.04 8195132,-2.1433927613\H,0.9415184986,-1.484581235,-1.2323140589\H,-2.3 136732101,-0.7290103672,0.0099615794\\Version=IA64L-G03RevC.02\State=1 -A\HF=-323.7327506\RMSD=3.637e-09\RMSF=1.956e-04\Dipole=0.5360035,-0.1 422532,0.0354014\PG=C01 [X(C3H7N1O2)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 7.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:21:48 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-30228.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31098. 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 20-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_alanine_3343 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.2141238695,-0.442371241,1.2155435213 C,0,0.752904301,0.2752843994,0.0210386823 C,0,-0.774418305,0.3343379851,0.0140456278 O,0,-1.420025742,1.3598136143,-0.0198868449 C,0,1.2686871415,-0.4416585338,-1.2330939211 O,0,-1.3511530974,-0.8896570375,0.0289632515 H,0,0.9895217917,0.0925998946,2.0536014425 H,0,2.2303534971,-0.5119500141,1.1857784468 H,0,1.067088392,1.3300457928,-0.0150891843 H,0,2.3649523007,-0.4177362353,-1.2519036998 H,0,0.9077635338,0.048195132,-2.1433927613 H,0,0.9415184986,-1.484581235,-1.2323140589 H,0,-2.3136732101,-0.7290103672,0.0099615794 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467854 0.000000 3 C 2.449729 1.528480 0.000000 4 O 3.422412 2.428889 1.212254 0.000000 5 C 2.449245 1.533913 2.516308 3.456349 0.000000 6 O 2.861588 2.405038 1.353148 2.251055 2.942287 7 H 1.019304 2.054428 2.707344 3.422149 3.341516 8 H 1.019044 2.039415 3.334339 4.275792 2.603975 9 H 2.162762 1.101153 2.093664 2.487297 2.159424 10 H 2.722739 2.167800 3.467548 4.359313 1.096687 11 H 3.408367 2.181814 2.750664 3.412949 1.094928 12 H 2.674420 2.168777 2.793979 3.890688 1.093036 13 H 3.739110 3.226860 1.870837 2.272154 3.802771 6 7 8 9 10 6 O 0.000000 7 H 3.246960 0.000000 8 H 3.782601 1.630417 0.000000 9 H 3.282821 2.411798 2.487613 0.000000 10 H 3.958885 3.616437 2.443213 2.503778 0.000000 11 H 3.271300 4.198025 3.625795 2.489619 1.770662 12 H 2.683486 3.645140 2.907624 3.069125 1.778962 13 H 0.976019 3.970215 4.698706 3.958521 4.855794 11 12 13 11 H 0.000000 12 H 1.783426 0.000000 13 H 3.952042 3.565166 0.000000 Framework group C1[X(C3H7NO2)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.267397 -1.213995 0.259341 2 6 0 -0.657122 -0.084241 -0.451866 3 6 0 0.834267 -0.015267 -0.124372 4 8 0 1.719878 -0.063051 -0.950793 5 6 0 -1.358844 1.215424 -0.037926 6 8 0 1.079217 0.127504 1.198740 7 1 0 -0.900260 -2.093870 -0.101229 8 1 0 -2.268004 -1.222444 0.066561 9 1 0 -0.691859 -0.175972 -1.548642 10 1 0 -2.412750 1.182445 -0.339452 11 1 0 -0.899224 2.082942 -0.522723 12 1 0 -1.309092 1.341568 1.046666 13 1 0 2.050403 0.172179 1.284850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1143927 2.6681094 2.5875718 89 basis functions, 132 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.4673094335 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RPBE+HF-PBE) = -321.625125560 A.U. after 11 cycles Convg = 0.7239D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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 = 237.5652 Anisotropy = 34.2315 XX= 244.4900 YX= 0.1436 ZX= -5.3954 XY= -2.3757 YY= 256.9981 ZY= -8.1236 XZ= -4.2972 YZ= -17.6869 ZZ= 211.2075 Eigenvalues: 207.1590 245.1505 260.3862 2 C Isotropic = 155.2841 Anisotropy = 18.9654 XX= 163.1712 YX= 9.2774 ZX= 5.2660 XY= 9.9063 YY= 148.2372 ZY= -3.7714 XZ= -0.0668 YZ= -2.6162 ZZ= 154.4440 Eigenvalues: 142.2279 155.6968 167.9277 3 C Isotropic = 48.0664 Anisotropy = 94.4564 XX= 36.3922 YX= -6.2161 ZX= -38.0723 XY= -10.0649 YY= 109.6598 ZY= -10.0831 XZ= -70.7604 YZ= -13.7634 ZZ= -1.8527 Eigenvalues: -41.7846 74.9465 111.0374 4 O Isotropic = -77.1275 Anisotropy = 535.7341 XX= -222.4077 YX= -16.2078 ZX= 50.9174 XY= -10.5074 YY= 274.3271 ZY= -51.2937 XZ= 42.9389 YZ= -55.5417 ZZ= -283.3020 Eigenvalues: -311.6617 -199.7494 280.0286 5 C Isotropic = 185.5131 Anisotropy = 29.1698 XX= 182.0225 YX= -12.7446 ZX= -3.9480 XY= -9.1461 YY= 198.0697 ZY= 3.1812 XZ= -2.4543 YZ= 7.4433 ZZ= 176.4471 Eigenvalues: 174.9742 176.6055 204.9596 6 O Isotropic = 159.5953 Anisotropy = 168.1957 XX= 19.8856 YX= -2.9348 ZX= -4.0001 XY= 4.9341 YY= 202.7243 ZY= 8.1887 XZ= 124.2672 YZ= 9.4659 ZZ= 256.1760 Eigenvalues: 5.4566 201.6036 271.7258 7 H Isotropic = 31.5559 Anisotropy = 15.1418 XX= 28.8309 YX= -1.8069 ZX= -2.2377 XY= -2.7819 YY= 40.8786 ZY= 2.7494 XZ= -1.5368 YZ= 1.4447 ZZ= 24.9581 Eigenvalues: 24.1141 28.9031 41.6504 8 H Isotropic = 32.1546 Anisotropy = 14.2191 XX= 41.0149 YX= 1.9877 ZX= 0.6232 XY= 3.2080 YY= 30.5163 ZY= -0.6007 XZ= 0.5156 YZ= -0.4357 ZZ= 24.9325 Eigenvalues: 24.8418 29.9880 41.6340 9 H Isotropic = 28.5538 Anisotropy = 8.0420 XX= 25.8429 YX= 0.6034 ZX= -0.4241 XY= 0.4072 YY= 26.0600 ZY= -0.1928 XZ= -1.8204 YZ= 0.4829 ZZ= 33.7584 Eigenvalues: 25.3204 26.4258 33.9151 10 H Isotropic = 30.8471 Anisotropy = 10.3175 XX= 36.3562 YX= -2.2979 ZX= 2.3684 XY= -3.0276 YY= 29.0794 ZY= -0.1099 XZ= 2.2910 YZ= -0.4374 ZZ= 27.1056 Eigenvalues: 26.4883 28.3275 37.7254 11 H Isotropic = 30.5532 Anisotropy = 10.2226 XX= 28.1163 YX= 0.7968 ZX= -1.1847 XY= 0.7186 YY= 36.1875 ZY= -3.5254 XZ= -0.8660 YZ= -2.9621 ZZ= 27.3557 Eigenvalues: 26.0199 28.2714 37.3682 12 H Isotropic = 29.9342 Anisotropy = 8.4475 XX= 27.4780 YX= -1.2045 ZX= -0.6590 XY= -1.6747 YY= 28.2546 ZY= 3.8563 XZ= 0.3424 YZ= 2.5781 ZZ= 34.0699 Eigenvalues: 25.8379 28.3988 35.5659 13 H Isotropic = 26.7339 Anisotropy = 12.4665 XX= 30.9259 YX= 0.4886 ZX= 5.3433 XY= 0.8821 YY= 25.4541 ZY= 0.1354 XZ= 8.1452 YZ= 0.2355 ZZ= 23.8218 Eigenvalues: 19.7447 25.4122 35.0449 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15702 -19.10543 -14.29819 -10.30258 -10.21867 Alpha occ. eigenvalues -- -10.17404 -1.14203 -1.04949 -0.92165 -0.77466 Alpha occ. eigenvalues -- -0.68297 -0.60426 -0.51679 -0.49455 -0.48085 Alpha occ. eigenvalues -- -0.46344 -0.44544 -0.41137 -0.38366 -0.37935 Alpha occ. eigenvalues -- -0.37248 -0.31406 -0.27443 -0.23699 Alpha virt. eigenvalues -- 0.02145 0.10745 0.13337 0.16919 0.18371 Alpha virt. eigenvalues -- 0.19369 0.21058 0.22464 0.24455 0.25271 Alpha virt. eigenvalues -- 0.28721 0.35928 0.44114 0.68554 0.70959 Alpha virt. eigenvalues -- 0.72872 0.75938 0.78435 0.79904 0.83407 Alpha virt. eigenvalues -- 0.91150 0.95259 0.98424 0.99384 1.02212 Alpha virt. eigenvalues -- 1.07440 1.08507 1.09394 1.12519 1.19286 Alpha virt. eigenvalues -- 1.30445 1.31438 1.43746 1.46288 1.57143 Alpha virt. eigenvalues -- 1.60749 1.63188 1.67870 1.71374 1.88517 Alpha virt. eigenvalues -- 1.96008 2.00267 2.02125 2.02565 2.05390 Alpha virt. eigenvalues -- 2.07340 2.22469 2.23670 2.26512 2.30960 Alpha virt. eigenvalues -- 2.33195 2.37838 2.39427 2.45515 2.56409 Alpha virt. eigenvalues -- 2.62357 2.67952 2.70382 2.72015 2.78153 Alpha virt. eigenvalues -- 2.86840 2.95680 3.04910 3.18892 3.40779 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.471028 2 C -0.194172 3 C 0.679247 4 O -0.500004 5 C -0.374726 6 O -0.456994 7 H 0.192859 8 H 0.192556 9 H 0.170680 10 H 0.145545 11 H 0.153291 12 H 0.183676 13 H 0.279072 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.085613 2 C -0.023491 3 C 0.679247 4 O -0.500004 5 C 0.107785 6 O -0.177922 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 577.2328 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2685 Y= -0.1110 Z= -0.0902 Tot= 1.2765 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H7N1O2\MILO\20-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_alanine_3343\\0,1\N ,0,1.2141238695,-0.442371241,1.2155435213\C,0,0.752904301,0.2752843994 ,0.0210386823\C,0,-0.774418305,0.3343379851,0.0140456278\O,0,-1.420025 742,1.3598136143,-0.0198868449\C,0,1.2686871415,-0.4416585338,-1.23309 39211\O,0,-1.3511530974,-0.8896570375,0.0289632515\H,0,0.9895217917,0. 0925998946,2.0536014425\H,0,2.2303534971,-0.5119500141,1.1857784468\H, 0,1.067088392,1.3300457928,-0.0150891843\H,0,2.3649523007,-0.417736235 3,-1.2519036998\H,0,0.9077635338,0.048195132,-2.1433927613\H,0,0.94151 84986,-1.484581235,-1.2323140589\H,0,-2.3136732101,-0.7290103672,0.009 9615794\\Version=IA64L-G03RevC.02\State=1-A\HF=-321.6251256\RMSD=7.239 e-09\Dipole=0.4933153,-0.0887406,0.0313647\PG=C01 [X(C3H7N1O2)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:22:01 2006.