Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26770.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26771. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------- dehydro_proline_680495 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9893 -1.3152 -0.3953 C -0.424 -1.5327 -0.4163 C -1.0922 -0.3847 -0.4193 C -0.2019 0.743 -0.3711 N 1.1487 0.1488 -0.4033 C -0.3791 1.5386 0.8267 O -0.7016 2.7158 0.763 O -0.211 1.049 1.9416 H 1.4309 -1.7319 0.5121 H 1.4621 -1.7585 -1.2741 H -0.8525 -2.4285 -0.4262 H -2.0829 -0.3169 -0.4411 H -0.3456 1.3404 -1.2778 H 1.5843 0.4088 -1.2916 H -0.3245 1.5241 2.6727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4301 estimate D2E/DX2 ! ! R2 R(1,5) 1.4727 estimate D2E/DX2 ! ! R3 R(1,9) 1.0918 estimate D2E/DX2 ! ! R4 R(1,10) 1.0919 estimate D2E/DX2 ! ! R5 R(2,3) 1.3283 estimate D2E/DX2 ! ! R6 R(2,11) 0.9931 estimate D2E/DX2 ! ! R7 R(3,4) 1.4376 estimate D2E/DX2 ! ! R8 R(3,12) 0.9933 estimate D2E/DX2 ! ! R9 R(4,5) 1.4759 estimate D2E/DX2 ! ! R10 R(4,6) 1.4488 estimate D2E/DX2 ! ! R11 R(4,13) 1.0953 estimate D2E/DX2 ! ! R12 R(5,14) 1.0229 estimate D2E/DX2 ! ! R13 R(6,7) 1.2222 estimate D2E/DX2 ! ! R14 R(6,8) 1.2292 estimate D2E/DX2 ! ! R15 R(8,15) 0.8793 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.9562 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.7247 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.7532 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.8861 estimate D2E/DX2 ! ! A5 A(5,1,10) 110.6307 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.8038 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4524 estimate D2E/DX2 ! ! A8 A(1,2,11) 124.3167 estimate D2E/DX2 ! ! A9 A(3,2,11) 124.2308 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.4903 estimate D2E/DX2 ! ! A11 A(2,3,12) 124.1108 estimate D2E/DX2 ! ! A12 A(4,3,12) 124.3951 estimate D2E/DX2 ! ! A13 A(3,4,5) 104.4881 estimate D2E/DX2 ! ! A14 A(3,4,6) 112.5033 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.5933 estimate D2E/DX2 ! ! A16 A(5,4,6) 110.5513 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.7594 estimate D2E/DX2 ! ! A18 A(6,4,13) 111.6436 estimate D2E/DX2 ! ! A19 A(1,5,4) 107.5216 estimate D2E/DX2 ! ! A20 A(1,5,14) 107.6666 estimate D2E/DX2 ! ! A21 A(4,5,14) 107.8362 estimate D2E/DX2 ! ! A22 A(4,6,7) 121.2037 estimate D2E/DX2 ! ! A23 A(4,6,8) 120.9577 estimate D2E/DX2 ! ! A24 A(7,6,8) 117.8385 estimate D2E/DX2 ! ! A25 A(6,8,15) 121.4189 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.7386 estimate D2E/DX2 ! ! D2 D(5,1,2,11) 179.3357 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 117.7843 estimate D2E/DX2 ! ! D4 D(9,1,2,11) -62.1414 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -120.1598 estimate D2E/DX2 ! ! D6 D(10,1,2,11) 59.9145 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 2.3634 estimate D2E/DX2 ! ! D8 D(2,1,5,14) -113.5908 estimate D2E/DX2 ! ! D9 D(9,1,5,4) -116.7238 estimate D2E/DX2 ! ! D10 D(9,1,5,14) 127.322 estimate D2E/DX2 ! ! D11 D(10,1,5,4) 121.8665 estimate D2E/DX2 ! ! D12 D(10,1,5,14) 5.9123 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -1.2628 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 179.4218 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 178.6629 estimate D2E/DX2 ! ! D16 D(11,2,3,12) -0.6524 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 2.6847 estimate D2E/DX2 ! ! D18 D(2,3,4,6) -117.2826 estimate D2E/DX2 ! ! D19 D(2,3,4,13) 118.6213 estimate D2E/DX2 ! ! D20 D(12,3,4,5) -178.0022 estimate D2E/DX2 ! ! D21 D(12,3,4,6) 62.0304 estimate D2E/DX2 ! ! D22 D(12,3,4,13) -62.0657 estimate D2E/DX2 ! ! D23 D(3,4,5,1) -3.0295 estimate D2E/DX2 ! ! D24 D(3,4,5,14) 112.8128 estimate D2E/DX2 ! ! D25 D(6,4,5,1) 118.2389 estimate D2E/DX2 ! ! D26 D(6,4,5,14) -125.9187 estimate D2E/DX2 ! ! D27 D(13,4,5,1) -118.8504 estimate D2E/DX2 ! ! D28 D(13,4,5,14) -3.008 estimate D2E/DX2 ! ! D29 D(3,4,6,7) -119.7479 estimate D2E/DX2 ! ! D30 D(3,4,6,8) 60.1588 estimate D2E/DX2 ! ! D31 D(5,4,6,7) 123.8595 estimate D2E/DX2 ! ! D32 D(5,4,6,8) -56.2338 estimate D2E/DX2 ! ! D33 D(13,4,6,7) 2.6432 estimate D2E/DX2 ! ! D34 D(13,4,6,8) -177.4501 estimate D2E/DX2 ! ! D35 D(4,6,8,15) -179.3968 estimate D2E/DX2 ! ! D36 D(7,6,8,15) 0.513 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430092 0.000000 3 C 2.280142 1.328309 0.000000 4 C 2.378178 2.286959 1.437590 0.000000 5 N 1.472674 2.302389 2.303587 1.475883 0.000000 6 C 3.392636 3.313601 2.400023 1.448829 2.403875 7 O 4.522141 4.417869 3.341183 2.329769 3.372440 8 O 3.534298 3.502890 2.899286 2.332874 2.856169 9 H 1.091799 2.083809 3.008070 3.093737 2.110599 10 H 1.091945 2.084270 3.023650 3.137165 2.119978 11 H 2.152352 0.993060 2.057820 3.238013 3.263097 12 H 3.230652 2.056875 0.993257 2.160197 3.265202 13 H 3.100480 3.000505 2.066496 1.095281 2.101807 14 H 2.032131 2.927258 2.924757 2.037037 1.022949 15 H 4.381817 4.346935 3.713939 3.144816 3.677437 6 7 8 9 10 6 C 0.000000 7 O 1.222237 0.000000 8 O 1.229214 2.099526 0.000000 9 H 3.751166 4.938881 3.531673 0.000000 10 H 4.321371 5.371288 4.584981 1.786670 0.000000 11 H 4.187093 5.282120 4.255703 2.565068 2.554449 12 H 2.820130 3.543320 3.323695 3.906099 3.916519 13 H 2.114078 2.486629 3.235362 3.974761 3.587614 14 H 3.101384 3.843042 3.753204 2.803473 2.170813 15 H 1.846864 2.282391 0.879266 4.283825 5.435497 11 12 13 14 15 11 H 0.000000 12 H 2.443964 0.000000 13 H 3.897022 2.542621 0.000000 14 H 3.838904 3.833842 2.143031 0.000000 15 H 5.050249 4.022064 3.954825 4.539062 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977060 -0.614460 0.298150 2 6 0 -1.851863 0.809360 0.250942 3 6 0 -0.708855 1.177979 -0.316558 4 6 0 0.083916 0.039114 -0.692277 5 7 0 -0.752149 -1.125078 -0.340308 6 6 0 1.349343 -0.012134 0.011408 7 8 0 2.411441 0.015672 -0.592775 8 8 0 1.388360 -0.083410 1.237934 9 1 0 -2.030606 -0.963565 1.331244 10 1 0 -2.862391 -0.943409 -0.249869 11 1 0 -2.532476 1.443077 0.599276 12 1 0 -0.433965 2.122627 -0.453066 13 1 0 0.225913 0.055378 -1.778193 14 1 0 -1.025611 -1.588868 -1.210102 15 1 0 2.152877 -0.106953 1.671604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6644671 1.5662303 1.5303295 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2798378112 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -399.853686434 A.U. after 14 cycles Convg = 0.9958D-08 -V/T = 2.0056 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18903 -19.09992 -14.32196 -10.29670 -10.21672 Alpha occ. eigenvalues -- -10.20770 -10.17803 -10.17657 -1.15367 -0.99157 Alpha occ. eigenvalues -- -0.93938 -0.78326 -0.77193 -0.69666 -0.61978 Alpha occ. eigenvalues -- -0.57610 -0.54520 -0.50716 -0.46984 -0.46152 Alpha occ. eigenvalues -- -0.45062 -0.41094 -0.39774 -0.38728 -0.38470 Alpha occ. eigenvalues -- -0.35635 -0.29589 -0.26149 -0.25077 -0.22413 Alpha virt. eigenvalues -- 0.00549 0.04270 0.07012 0.10116 0.13753 Alpha virt. eigenvalues -- 0.15466 0.16464 0.17601 0.19305 0.20098 Alpha virt. eigenvalues -- 0.22101 0.26143 0.27628 0.34337 0.37941 Alpha virt. eigenvalues -- 0.42031 0.42821 0.53119 0.54470 0.54727 Alpha virt. eigenvalues -- 0.56603 0.60858 0.61317 0.62235 0.63388 Alpha virt. eigenvalues -- 0.64097 0.67598 0.69456 0.73954 0.75533 Alpha virt. eigenvalues -- 0.76591 0.81439 0.82426 0.83213 0.85053 Alpha virt. eigenvalues -- 0.86849 0.89036 0.90075 0.90259 0.92432 Alpha virt. eigenvalues -- 0.94223 0.96396 0.97090 0.99339 1.03414 Alpha virt. eigenvalues -- 1.05982 1.10045 1.12173 1.14639 1.18632 Alpha virt. eigenvalues -- 1.27481 1.33508 1.38615 1.40934 1.45329 Alpha virt. eigenvalues -- 1.50732 1.53220 1.55046 1.65267 1.68519 Alpha virt. eigenvalues -- 1.76035 1.76364 1.81672 1.85630 1.86825 Alpha virt. eigenvalues -- 1.89412 1.90438 1.93735 1.97362 2.01563 Alpha virt. eigenvalues -- 2.02900 2.05364 2.09184 2.14354 2.17123 Alpha virt. eigenvalues -- 2.21230 2.22075 2.27639 2.30255 2.31735 Alpha virt. eigenvalues -- 2.40549 2.43216 2.47196 2.56066 2.57052 Alpha virt. eigenvalues -- 2.61081 2.68978 2.69895 2.73332 2.76425 Alpha virt. eigenvalues -- 2.90536 2.95422 2.98817 3.00891 3.09225 Alpha virt. eigenvalues -- 3.19711 3.92056 3.93601 4.17060 4.25511 Alpha virt. eigenvalues -- 4.32440 4.44729 4.50584 4.67440 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.165692 2 C -0.093418 3 C -0.099510 4 C -0.115005 5 N -0.565966 6 C 0.576294 7 O -0.510707 8 O -0.475488 9 H 0.158147 10 H 0.139218 11 H 0.130445 12 H 0.136023 13 H 0.166982 14 H 0.305288 15 H 0.413390 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.131673 2 C 0.037027 3 C 0.036514 4 C 0.051976 5 N -0.260679 6 C 0.576294 7 O -0.510707 8 O -0.062098 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 860.7586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6297 Y= 0.7176 Z= 0.9054 Tot= 2.8723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.132254818 RMS 0.027999254 Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00908 0.01443 0.01770 0.01988 0.02039 Eigenvalues --- 0.02335 0.03296 0.03951 0.04643 0.06049 Eigenvalues --- 0.06487 0.07271 0.07500 0.08057 0.09024 Eigenvalues --- 0.10808 0.14689 0.15999 0.16000 0.16000 Eigenvalues --- 0.20329 0.22160 0.25000 0.25000 0.33253 Eigenvalues --- 0.33742 0.34209 0.34589 0.34606 0.37917 Eigenvalues --- 0.38399 0.40177 0.43871 0.48894 0.48930 Eigenvalues --- 0.57109 0.77208 0.91415 0.943991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=5.977D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.748D-01. Angle between NR and scaled steps= 25.03 degrees. Angle between quadratic step and forces= 17.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04122386 RMS(Int)= 0.00080648 Iteration 2 RMS(Cart)= 0.00129329 RMS(Int)= 0.00002423 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00002418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70248 0.05280 0.00000 0.07764 0.07763 2.78011 R2 2.78295 0.01549 0.00000 0.02349 0.02346 2.80641 R3 2.06320 0.00682 0.00000 0.01098 0.01098 2.07418 R4 2.06348 0.00595 0.00000 0.00959 0.00959 2.07306 R5 2.51014 0.00998 0.00000 0.01245 0.01248 2.52262 R6 1.87661 0.08461 0.00000 0.11073 0.11073 1.98734 R7 2.71665 0.05601 0.00000 0.08356 0.08359 2.80024 R8 1.87698 0.08420 0.00000 0.11024 0.11024 1.98722 R9 2.78901 0.01895 0.00000 0.02910 0.02909 2.81810 R10 2.73789 0.04755 0.00000 0.07217 0.07217 2.81006 R11 2.06978 0.00065 0.00000 0.00105 0.00105 2.07083 R12 1.93309 -0.00681 0.00000 -0.00954 -0.00954 1.92355 R13 2.30969 0.02287 0.00000 0.01876 0.01876 2.32846 R14 2.32288 0.13225 0.00000 0.11123 0.11123 2.43411 R15 1.66157 0.11729 0.00000 0.11204 0.11204 1.77361 A1 1.83183 -0.00053 0.00000 -0.00109 -0.00113 1.83070 A2 1.93251 0.00177 0.00000 0.00484 0.00483 1.93734 A3 1.93301 0.00301 0.00000 0.00844 0.00846 1.94147 A4 1.91787 0.00125 0.00000 0.00336 0.00337 1.92125 A5 1.93087 0.00009 0.00000 0.00028 0.00027 1.93114 A6 1.91644 -0.00530 0.00000 -0.01496 -0.01496 1.90148 A7 1.94521 -0.00193 0.00000 -0.00210 -0.00207 1.94314 A8 2.16974 -0.00026 0.00000 -0.00177 -0.00179 2.16794 A9 2.16824 0.00219 0.00000 0.00387 0.00385 2.17209 A10 1.94587 -0.00213 0.00000 -0.00258 -0.00251 1.94336 A11 2.16614 0.00372 0.00000 0.00740 0.00736 2.17351 A12 2.17110 -0.00160 0.00000 -0.00483 -0.00487 2.16624 A13 1.82366 -0.00257 0.00000 -0.00459 -0.00460 1.81906 A14 1.96355 0.00296 0.00000 0.00708 0.00711 1.97066 A15 1.89531 0.00530 0.00000 0.01469 0.01468 1.90999 A16 1.92948 0.00176 0.00000 0.00360 0.00358 1.93306 A17 1.89821 0.00401 0.00000 0.01084 0.01079 1.90900 A18 1.94855 -0.01069 0.00000 -0.02933 -0.02930 1.91925 A19 1.87661 0.00716 0.00000 0.01041 0.01034 1.88695 A20 1.87914 0.00057 0.00000 0.00487 0.00488 1.88402 A21 1.88210 -0.00151 0.00000 -0.00122 -0.00129 1.88081 A22 2.11540 0.00057 0.00000 0.00108 0.00108 2.11648 A23 2.11111 -0.03818 0.00000 -0.07275 -0.07275 2.03836 A24 2.05667 0.03761 0.00000 0.07166 0.07166 2.12833 A25 2.11916 -0.03359 0.00000 -0.07724 -0.07724 2.04192 D1 -0.01289 -0.00089 0.00000 -0.00299 -0.00301 -0.01590 D2 3.13000 0.00003 0.00000 0.00015 0.00013 3.13013 D3 2.05572 0.00119 0.00000 0.00282 0.00281 2.05854 D4 -1.08457 0.00211 0.00000 0.00597 0.00596 -1.07861 D5 -2.09718 -0.00226 0.00000 -0.00708 -0.00709 -2.10428 D6 1.04570 -0.00134 0.00000 -0.00393 -0.00395 1.04176 D7 0.04125 0.00077 0.00000 0.00190 0.00188 0.04313 D8 -1.98253 -0.00140 0.00000 -0.00443 -0.00446 -1.98700 D9 -2.03722 -0.00166 0.00000 -0.00490 -0.00490 -2.04211 D10 2.22219 -0.00382 0.00000 -0.01123 -0.01124 2.21094 D11 2.12697 0.00409 0.00000 0.01143 0.01142 2.13839 D12 0.10319 0.00192 0.00000 0.00510 0.00507 0.10826 D13 -0.02204 0.00116 0.00000 0.00367 0.00366 -0.01838 D14 3.13150 0.00158 0.00000 0.00498 0.00498 3.13648 D15 3.11826 0.00023 0.00000 0.00052 0.00050 3.11876 D16 -0.01139 0.00065 0.00000 0.00184 0.00182 -0.00957 D17 0.04686 -0.00072 0.00000 -0.00245 -0.00247 0.04438 D18 -2.04697 -0.00283 0.00000 -0.00773 -0.00773 -2.05470 D19 2.07033 0.00498 0.00000 0.01431 0.01431 2.08464 D20 -3.10673 -0.00110 0.00000 -0.00367 -0.00369 -3.11041 D21 1.08263 -0.00321 0.00000 -0.00894 -0.00894 1.07369 D22 -1.08325 0.00460 0.00000 0.01309 0.01309 -1.07016 D23 -0.05288 -0.00005 0.00000 0.00026 0.00025 -0.05263 D24 1.96896 0.00351 0.00000 0.01064 0.01063 1.97959 D25 2.06366 0.00288 0.00000 0.00787 0.00788 2.07154 D26 -2.19770 0.00644 0.00000 0.01825 0.01826 -2.17944 D27 -2.07433 -0.00666 0.00000 -0.01920 -0.01924 -2.09357 D28 -0.05250 -0.00310 0.00000 -0.00882 -0.00886 -0.06136 D29 -2.09000 0.00028 0.00000 0.00201 0.00203 -2.08797 D30 1.04997 -0.00054 0.00000 -0.00080 -0.00075 1.04922 D31 2.16176 0.00050 0.00000 0.00099 0.00098 2.16274 D32 -0.98147 -0.00033 0.00000 -0.00182 -0.00180 -0.98326 D33 0.04613 0.00145 0.00000 0.00463 0.00458 0.05071 D34 -3.09709 0.00062 0.00000 0.00182 0.00180 -3.09529 D35 -3.13106 -0.00038 0.00000 -0.00113 -0.00109 -3.13215 D36 0.00895 -0.00121 0.00000 -0.00391 -0.00395 0.00500 Item Value Threshold Converged? Maximum Force 0.132255 0.002500 NO RMS Force 0.027999 0.001667 NO Maximum Displacement 0.153479 0.010000 NO RMS Displacement 0.040864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471173 0.000000 3 C 2.318466 1.334914 0.000000 4 C 2.409673 2.327631 1.481823 0.000000 5 N 1.485087 2.343670 2.346419 1.491274 0.000000 6 C 3.458417 3.389967 2.474395 1.487017 2.450899 7 O 4.594026 4.499056 3.420834 2.373048 3.426658 8 O 3.534681 3.517455 2.934997 2.365786 2.868571 9 H 1.097610 2.127567 3.051847 3.131595 2.128261 10 H 1.097018 2.130032 3.070355 3.175212 2.134900 11 H 2.238353 1.051653 2.115732 3.338731 3.359486 12 H 3.329424 2.116457 1.051593 2.247141 3.362677 13 H 3.143981 3.052333 2.115948 1.095837 2.123483 14 H 2.042835 2.968315 2.966661 2.046020 1.017900 15 H 4.444002 4.422119 3.800426 3.219696 3.742104 6 7 8 9 10 6 C 0.000000 7 O 1.232166 0.000000 8 O 1.288076 2.203828 0.000000 9 H 3.820541 5.016156 3.522544 0.000000 10 H 4.391938 5.447377 4.593208 1.786087 0.000000 11 H 4.320039 5.420361 4.315980 2.644888 2.637287 12 H 2.919243 3.638546 3.399150 4.008447 4.023985 13 H 2.127175 2.501354 3.272781 4.019770 3.644269 14 H 3.136537 3.885457 3.767183 2.815343 2.188964 15 H 1.907214 2.375253 0.938554 4.335969 5.503267 11 12 13 14 15 11 H 0.000000 12 H 2.525979 0.000000 13 H 4.008831 2.626310 0.000000 14 H 3.934662 3.929939 2.167224 0.000000 15 H 5.167706 4.133139 4.023754 4.599781 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992634 -0.649546 0.273985 2 6 0 -1.881559 0.817343 0.258298 3 6 0 -0.733451 1.211532 -0.297091 4 6 0 0.093355 0.052217 -0.707189 5 7 0 -0.748844 -1.133463 -0.377395 6 6 0 1.395930 -0.011467 0.007277 7 8 0 2.464145 0.035666 -0.605037 8 8 0 1.349863 -0.112633 1.290548 9 1 0 -2.051483 -1.028615 1.302378 10 1 0 -2.876547 -0.987096 -0.281180 11 1 0 -2.612536 1.469836 0.640267 12 1 0 -0.443485 2.215072 -0.418227 13 1 0 0.261602 0.088992 -1.789409 14 1 0 -1.007941 -1.583504 -1.252867 15 1 0 2.170392 -0.145179 1.745034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4269071 1.5185783 1.4862729 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.7037856527 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -399.899928604 A.U. after 13 cycles Convg = 0.8474D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047567335 RMS 0.010181562 Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00906 0.01443 0.01770 0.01991 0.02077 Eigenvalues --- 0.02340 0.03236 0.03951 0.04620 0.06126 Eigenvalues --- 0.06429 0.07248 0.07472 0.08129 0.09037 Eigenvalues --- 0.10845 0.14735 0.15613 0.15999 0.16002 Eigenvalues --- 0.20383 0.22141 0.24697 0.25962 0.33348 Eigenvalues --- 0.33818 0.34209 0.34593 0.34626 0.37945 Eigenvalues --- 0.38251 0.40464 0.43871 0.48911 0.50926 Eigenvalues --- 0.57464 0.74204 0.85971 0.982471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.55559 -0.55559 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.03986172 RMS(Int)= 0.00227074 Iteration 2 RMS(Cart)= 0.00289335 RMS(Int)= 0.00028171 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00028166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78011 0.02131 0.04313 0.01447 0.05747 2.83758 R2 2.80641 0.00388 0.01303 -0.00612 0.00688 2.81329 R3 2.07418 0.00195 0.00610 -0.00163 0.00447 2.07865 R4 2.07306 0.00186 0.00533 -0.00072 0.00461 2.07767 R5 2.52262 -0.00092 0.00693 -0.01045 -0.00356 2.51907 R6 1.98734 0.02618 0.06152 -0.00749 0.05403 2.04136 R7 2.80024 0.02197 0.04644 0.01090 0.05744 2.85768 R8 1.98722 0.02608 0.06125 -0.00738 0.05387 2.04109 R9 2.81810 0.00416 0.01616 -0.01182 0.00443 2.82253 R10 2.81006 0.02113 0.04009 0.02029 0.06038 2.87044 R11 2.07083 -0.00034 0.00058 -0.00255 -0.00197 2.06887 R12 1.92355 -0.00258 -0.00530 -0.00097 -0.00627 1.91728 R13 2.32846 -0.01414 0.01042 -0.03586 -0.02544 2.30302 R14 2.43411 0.04757 0.06180 0.00593 0.06773 2.50184 R15 1.77361 0.03376 0.06225 -0.01098 0.05127 1.82488 A1 1.83070 -0.00105 -0.00063 -0.00301 -0.00374 1.82696 A2 1.93734 0.00109 0.00268 0.00746 0.00997 1.94731 A3 1.94147 0.00209 0.00470 0.01467 0.01955 1.96101 A4 1.92125 0.00112 0.00187 0.00809 0.01012 1.93137 A5 1.93114 0.00038 0.00015 0.00435 0.00429 1.93542 A6 1.90148 -0.00345 -0.00831 -0.02988 -0.03816 1.86332 A7 1.94314 -0.00029 -0.00115 0.00180 0.00043 1.94357 A8 2.16794 -0.00141 -0.00100 -0.01194 -0.01306 2.15489 A9 2.17209 0.00170 0.00214 0.01001 0.01199 2.18408 A10 1.94336 -0.00085 -0.00140 -0.00525 -0.00650 1.93686 A11 2.17351 0.00308 0.00409 0.01950 0.02350 2.19701 A12 2.16624 -0.00224 -0.00270 -0.01435 -0.01714 2.14909 A13 1.81906 -0.00102 -0.00256 0.00418 0.00131 1.82037 A14 1.97066 0.00113 0.00395 0.00049 0.00463 1.97529 A15 1.90999 0.00391 0.00815 0.04242 0.04959 1.95958 A16 1.93306 0.00106 0.00199 0.00106 0.00300 1.93607 A17 1.90900 0.00284 0.00599 0.03111 0.03585 1.94484 A18 1.91925 -0.00734 -0.01628 -0.07252 -0.08827 1.83098 A19 1.88695 0.00323 0.00575 0.00211 0.00778 1.89473 A20 1.88402 0.00110 0.00271 0.03017 0.03264 1.91666 A21 1.88081 -0.00086 -0.00071 0.01175 0.01021 1.89102 A22 2.11648 0.00821 0.00060 0.04989 0.05045 2.16694 A23 2.03836 -0.01799 -0.04042 -0.03060 -0.07105 1.96731 A24 2.12833 0.00977 0.03981 -0.01935 0.02043 2.14876 A25 2.04192 -0.02718 -0.04291 -0.15134 -0.19425 1.84768 D1 -0.01590 -0.00075 -0.00167 -0.03029 -0.03212 -0.04803 D2 3.13013 0.00008 0.00007 0.00044 0.00023 3.13036 D3 2.05854 0.00053 0.00156 -0.01859 -0.01708 2.04146 D4 -1.07861 0.00137 0.00331 0.01214 0.01528 -1.06334 D5 -2.10428 -0.00168 -0.00394 -0.04143 -0.04546 -2.14974 D6 1.04176 -0.00084 -0.00219 -0.01069 -0.01311 1.02865 D7 0.04313 0.00036 0.00104 0.01982 0.02069 0.06381 D8 -1.98700 -0.00090 -0.00248 -0.01094 -0.01375 -2.00075 D9 -2.04211 -0.00091 -0.00272 0.00858 0.00579 -2.03632 D10 2.21094 -0.00216 -0.00625 -0.02218 -0.02864 2.18231 D11 2.13839 0.00243 0.00634 0.03780 0.04408 2.18247 D12 0.10826 0.00117 0.00282 0.00704 0.00965 0.11791 D13 -0.01838 0.00106 0.00203 0.02925 0.03128 0.01290 D14 3.13648 0.00134 0.00277 0.03721 0.04019 -3.10651 D15 3.11876 0.00021 0.00028 -0.00164 -0.00180 3.11695 D16 -0.00957 0.00049 0.00101 0.00633 0.00711 -0.00245 D17 0.04438 -0.00083 -0.00138 -0.01518 -0.01688 0.02751 D18 -2.05470 -0.00207 -0.00429 -0.01939 -0.02389 -2.07859 D19 2.08464 0.00374 0.00795 0.04266 0.05104 2.13568 D20 -3.11041 -0.00106 -0.00205 -0.02279 -0.02514 -3.13555 D21 1.07369 -0.00230 -0.00497 -0.02700 -0.03215 1.04154 D22 -1.07016 0.00351 0.00727 0.03504 0.04278 -1.02737 D23 -0.05263 0.00023 0.00014 -0.00433 -0.00414 -0.05677 D24 1.97959 0.00276 0.00591 0.03835 0.04437 2.02396 D25 2.07154 0.00154 0.00438 -0.00067 0.00381 2.07534 D26 -2.17944 0.00406 0.01014 0.04201 0.05232 -2.12712 D27 -2.09357 -0.00507 -0.01069 -0.06999 -0.08119 -2.17476 D28 -0.06136 -0.00255 -0.00492 -0.02731 -0.03267 -0.09403 D29 -2.08797 0.00031 0.00113 0.01586 0.01696 -2.07101 D30 1.04922 -0.00016 -0.00042 0.00194 0.00144 1.05065 D31 2.16274 0.00018 0.00055 0.00960 0.01035 2.17309 D32 -0.98326 -0.00030 -0.00100 -0.00432 -0.00518 -0.98844 D33 0.05071 0.00078 0.00254 0.01785 0.02031 0.07102 D34 -3.09529 0.00030 0.00100 0.00393 0.00478 -3.09051 D35 -3.13215 -0.00052 -0.00060 -0.01222 -0.01292 3.13812 D36 0.00500 -0.00101 -0.00220 -0.02606 -0.02817 -0.02317 Item Value Threshold Converged? Maximum Force 0.047567 0.002500 NO RMS Force 0.010182 0.001667 NO Maximum Displacement 0.128275 0.010000 NO RMS Displacement 0.040426 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501584 0.000000 3 C 2.343023 1.333032 0.000000 4 C 2.421311 2.346678 1.512220 0.000000 5 N 1.488730 2.367252 2.373486 1.493619 0.000000 6 C 3.498700 3.447164 2.530232 1.518969 2.481730 7 O 4.638259 4.554495 3.482134 2.423055 3.470904 8 O 3.500855 3.510353 2.937549 2.369247 2.852475 9 H 1.099974 2.163166 3.075512 3.147312 2.140507 10 H 1.099458 2.172452 3.121217 3.206569 2.143011 11 H 2.282684 1.080243 2.145110 3.390938 3.406552 12 H 3.388606 2.152039 1.080098 2.288885 3.411644 13 H 3.204526 3.115563 2.177276 1.094797 2.150452 14 H 2.066350 3.012463 3.015137 2.052879 1.014581 15 H 4.450332 4.454235 3.805480 3.187091 3.724679 6 7 8 9 10 6 C 0.000000 7 O 1.218704 0.000000 8 O 1.323919 2.236278 0.000000 9 H 3.861537 5.050790 3.481921 0.000000 10 H 4.443375 5.512735 4.564545 1.765287 0.000000 11 H 4.408226 5.505630 4.332223 2.687209 2.688517 12 H 2.963910 3.683546 3.405561 4.061092 4.118598 13 H 2.088411 2.486429 3.245936 4.069350 3.746686 14 H 3.151497 3.924325 3.744779 2.833766 2.228996 15 H 1.839639 2.255681 0.965685 4.361889 5.506759 11 12 13 14 15 11 H 0.000000 12 H 2.587809 0.000000 13 H 4.109927 2.689822 0.000000 14 H 4.004800 4.004305 2.215683 0.000000 15 H 5.237101 4.126017 3.921288 4.554490 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996003 -0.673395 0.259825 2 6 0 -1.903661 0.825337 0.254364 3 6 0 -0.752193 1.238883 -0.274860 4 6 0 0.091353 0.065363 -0.719933 5 7 0 -0.748931 -1.130604 -0.412550 6 6 0 1.429670 -0.013787 -0.005853 7 8 0 2.509528 0.055103 -0.566568 8 8 0 1.302600 -0.142818 1.305622 9 1 0 -2.053159 -1.071348 1.283695 10 1 0 -2.885438 -1.039551 -0.272756 11 1 0 -2.666556 1.470663 0.664814 12 1 0 -0.430058 2.265787 -0.366014 13 1 0 0.342567 0.114865 -1.784368 14 1 0 -0.978702 -1.592554 -1.286153 15 1 0 2.201836 -0.186327 1.654948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566498 1.4976036 1.4579178 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.4198820685 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -399.912384744 A.U. after 13 cycles Convg = 0.6886D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022388460 RMS 0.003213667 Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.42D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00903 0.01443 0.01770 0.02003 0.02063 Eigenvalues --- 0.02359 0.03059 0.03946 0.04562 0.06221 Eigenvalues --- 0.06437 0.07128 0.07391 0.08281 0.09075 Eigenvalues --- 0.10911 0.14904 0.15718 0.15987 0.16483 Eigenvalues --- 0.20432 0.22094 0.24564 0.26448 0.32875 Eigenvalues --- 0.33574 0.34217 0.34594 0.34627 0.36603 Eigenvalues --- 0.37944 0.40795 0.43866 0.48581 0.48912 Eigenvalues --- 0.57677 0.68136 0.84749 0.987221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.94208 0.20733 -0.14940 Cosine: 0.995 > 0.840 Length: 0.803 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01211476 RMS(Int)= 0.00008538 Iteration 2 RMS(Cart)= 0.00009141 RMS(Int)= 0.00003390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83758 0.00210 0.00827 0.00053 0.00880 2.84638 R2 2.81329 -0.00283 0.00311 -0.01086 -0.00776 2.80553 R3 2.07865 0.00013 0.00138 -0.00093 0.00045 2.07910 R4 2.07767 0.00026 0.00117 -0.00031 0.00086 2.07853 R5 2.51907 -0.00154 0.00207 -0.00457 -0.00249 2.51657 R6 2.04136 0.00387 0.01341 -0.00253 0.01088 2.05225 R7 2.85768 0.00119 0.00916 -0.00282 0.00635 2.86403 R8 2.04109 0.00365 0.01335 -0.00290 0.01045 2.05154 R9 2.82253 -0.00464 0.00409 -0.01727 -0.01318 2.80935 R10 2.87044 0.00698 0.00728 0.01357 0.02085 2.89129 R11 2.06887 0.00141 0.00027 0.00337 0.00365 2.07251 R12 1.91728 -0.00030 -0.00106 0.00001 -0.00106 1.91622 R13 2.30302 -0.00617 0.00428 -0.01261 -0.00833 2.29469 R14 2.50184 0.02239 0.01269 0.01662 0.02931 2.53116 R15 1.82488 0.01014 0.01377 0.00309 0.01686 1.84174 A1 1.82696 0.00010 0.00005 -0.00011 -0.00007 1.82689 A2 1.94731 -0.00062 0.00014 -0.00646 -0.00633 1.94098 A3 1.96101 0.00038 0.00013 0.00479 0.00491 1.96593 A4 1.93137 0.00010 -0.00008 0.00023 0.00013 1.93150 A5 1.93542 0.00027 -0.00021 0.00510 0.00488 1.94030 A6 1.86332 -0.00021 -0.00002 -0.00336 -0.00337 1.85995 A7 1.94357 -0.00079 -0.00033 -0.00181 -0.00212 1.94146 A8 2.15489 -0.00037 0.00049 -0.00480 -0.00432 2.15057 A9 2.18408 0.00116 -0.00012 0.00653 0.00641 2.19048 A10 1.93686 -0.00095 0.00000 -0.00385 -0.00383 1.93303 A11 2.19701 0.00146 -0.00026 0.00918 0.00889 2.20590 A12 2.14909 -0.00051 0.00027 -0.00552 -0.00527 2.14382 A13 1.82037 0.00100 -0.00076 0.00390 0.00313 1.82349 A14 1.97529 -0.00116 0.00079 -0.00825 -0.00744 1.96785 A15 1.95958 -0.00004 -0.00068 0.00311 0.00242 1.96201 A16 1.93607 -0.00000 0.00036 0.00041 0.00078 1.93685 A17 1.94484 -0.00033 -0.00046 0.00183 0.00134 1.94618 A18 1.83098 0.00048 0.00074 -0.00100 -0.00025 1.83073 A19 1.89473 0.00066 0.00109 0.00140 0.00246 1.89719 A20 1.91666 -0.00008 -0.00116 0.00522 0.00401 1.92068 A21 1.89102 0.00019 -0.00078 0.00799 0.00713 1.89816 A22 2.16694 -0.00026 -0.00276 0.00643 0.00358 2.17051 A23 1.96731 0.00185 -0.00675 0.01060 0.00375 1.97106 A24 2.14876 -0.00158 0.00952 -0.01659 -0.00716 2.14160 A25 1.84768 0.00269 -0.00029 0.00462 0.00434 1.85201 D1 -0.04803 0.00024 0.00141 -0.00060 0.00082 -0.04721 D2 3.13036 0.00020 0.00001 0.00146 0.00148 3.13184 D3 2.04146 0.00009 0.00141 -0.00380 -0.00238 2.03908 D4 -1.06334 0.00005 0.00001 -0.00174 -0.00172 -1.06506 D5 -2.14974 -0.00035 0.00157 -0.00932 -0.00776 -2.15750 D6 1.02865 -0.00039 0.00017 -0.00726 -0.00710 1.02155 D7 0.06381 -0.00017 -0.00092 0.00581 0.00488 0.06869 D8 -2.00075 -0.00075 0.00013 -0.00768 -0.00758 -2.00833 D9 -2.03632 0.00046 -0.00107 0.01344 0.01238 -2.02394 D10 2.18231 -0.00012 -0.00002 -0.00005 -0.00008 2.18222 D11 2.18247 0.00049 -0.00085 0.01423 0.01340 2.19587 D12 0.11791 -0.00008 0.00020 0.00075 0.00094 0.11885 D13 0.01290 -0.00017 -0.00127 -0.00473 -0.00600 0.00690 D14 -3.10651 -0.00002 -0.00158 0.00449 0.00295 -3.10356 D15 3.11695 -0.00017 0.00018 -0.00712 -0.00696 3.11000 D16 -0.00245 -0.00002 -0.00014 0.00210 0.00200 -0.00046 D17 0.02751 0.00003 0.00061 0.00809 0.00868 0.03619 D18 -2.07859 0.00003 0.00023 0.00959 0.00980 -2.06878 D19 2.13568 0.00024 -0.00082 0.01444 0.01360 2.14929 D20 -3.13555 -0.00008 0.00090 -0.00062 0.00032 -3.13523 D21 1.04154 -0.00008 0.00053 0.00088 0.00144 1.04298 D22 -1.02737 0.00013 -0.00052 0.00573 0.00524 -1.02214 D23 -0.05677 0.00006 0.00028 -0.00838 -0.00813 -0.06490 D24 2.02396 0.00045 -0.00098 0.00322 0.00224 2.02619 D25 2.07534 -0.00072 0.00096 -0.01567 -0.01472 2.06062 D26 -2.12712 -0.00033 -0.00030 -0.00407 -0.00436 -2.13148 D27 -2.17476 -0.00033 0.00183 -0.01551 -0.01370 -2.18846 D28 -0.09403 0.00006 0.00057 -0.00391 -0.00334 -0.09737 D29 -2.07101 0.00007 -0.00068 -0.01015 -0.01085 -2.08186 D30 1.05065 0.00060 -0.00020 0.01411 0.01397 1.06462 D31 2.17309 -0.00044 -0.00045 -0.01004 -0.01054 2.16255 D32 -0.98844 0.00009 0.00003 0.01422 0.01429 -0.97415 D33 0.07102 -0.00034 -0.00049 -0.01186 -0.01240 0.05862 D34 -3.09051 0.00019 -0.00001 0.01241 0.01242 -3.07808 D35 3.13812 -0.00059 0.00059 -0.02136 -0.02066 3.11746 D36 -0.02317 -0.00005 0.00104 0.00291 0.00383 -0.01934 Item Value Threshold Converged? Maximum Force 0.022388 0.002500 NO RMS Force 0.003214 0.001667 NO Maximum Displacement 0.039967 0.010000 NO RMS Displacement 0.012113 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506240 0.000000 3 C 2.344228 1.331713 0.000000 4 C 2.414442 2.345394 1.515580 0.000000 5 N 1.484624 2.367645 2.373548 1.486643 0.000000 6 C 3.494345 3.445603 2.536001 1.530003 2.485819 7 O 4.630466 4.553467 3.489536 2.431590 3.468830 8 O 3.497877 3.515719 2.960138 2.394174 2.863853 9 H 1.100214 2.162943 3.072179 3.135665 2.137183 10 H 1.099912 2.180369 3.127995 3.207464 2.143225 11 H 2.289200 1.086003 2.152386 3.397394 3.410932 12 H 3.397703 2.160431 1.085630 2.293409 3.414691 13 H 3.205095 3.121956 2.183435 1.096725 2.146729 14 H 2.065050 3.017868 3.019591 2.051292 1.014022 15 H 4.454349 4.470354 3.839693 3.219769 3.740935 6 7 8 9 10 6 C 0.000000 7 O 1.214296 0.000000 8 O 1.339430 2.241913 0.000000 9 H 3.844983 5.028653 3.458816 0.000000 10 H 4.446919 5.514923 4.564358 1.763629 0.000000 11 H 4.411296 5.510968 4.337451 2.687143 2.695646 12 H 2.965473 3.687715 3.429160 4.064862 4.134677 13 H 2.099109 2.498631 3.271275 4.064796 3.758198 14 H 3.161168 3.929761 3.758414 2.832601 2.233739 15 H 1.862389 2.267691 0.974605 4.344415 5.512438 11 12 13 14 15 11 H 0.000000 12 H 2.606525 0.000000 13 H 4.125555 2.694014 0.000000 14 H 4.014416 4.011852 2.217700 0.000000 15 H 5.253719 4.162653 3.953960 4.571866 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986724 -0.686499 0.248518 2 6 0 -1.902919 0.816982 0.284290 3 6 0 -0.761588 1.249315 -0.248542 4 6 0 0.081854 0.085248 -0.728684 5 7 0 -0.749169 -1.115604 -0.450363 6 6 0 1.430404 -0.003788 -0.011470 7 8 0 2.507967 0.072022 -0.566109 8 8 0 1.307779 -0.182511 1.310307 9 1 0 -2.024791 -1.107320 1.264359 10 1 0 -2.884113 -1.048196 -0.274620 11 1 0 -2.670125 1.445253 0.727091 12 1 0 -0.433827 2.281930 -0.318335 13 1 0 0.333390 0.162195 -1.793398 14 1 0 -0.983720 -1.560961 -1.330638 15 1 0 2.215246 -0.247296 1.659823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3146506 1.4945711 1.4580826 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7397339336 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -399.913251059 A.U. after 13 cycles Convg = 0.4046D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009058590 RMS 0.001173175 Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 7.54D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00895 0.01443 0.01766 0.02007 0.02192 Eigenvalues --- 0.02367 0.02930 0.03936 0.04571 0.06184 Eigenvalues --- 0.06464 0.07088 0.07399 0.08328 0.09049 Eigenvalues --- 0.10889 0.14689 0.15454 0.15987 0.16525 Eigenvalues --- 0.20375 0.22090 0.23951 0.26726 0.31363 Eigenvalues --- 0.33585 0.34292 0.34597 0.34644 0.37770 Eigenvalues --- 0.38132 0.41074 0.43867 0.48910 0.50699 Eigenvalues --- 0.57646 0.63306 0.82718 0.986871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.21751 -0.17698 -0.02747 -0.01306 Cosine: 0.974 > 0.710 Length: 0.898 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01185326 RMS(Int)= 0.00010913 Iteration 2 RMS(Cart)= 0.00015108 RMS(Int)= 0.00004860 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84638 -0.00004 0.00526 -0.00204 0.00321 2.84959 R2 2.80553 -0.00138 -0.00110 -0.00499 -0.00610 2.79943 R3 2.07910 0.00017 0.00042 0.00029 0.00071 2.07981 R4 2.07853 -0.00013 0.00050 -0.00073 -0.00023 2.07830 R5 2.51657 -0.00022 -0.00052 -0.00012 -0.00065 2.51593 R6 2.05225 -0.00022 0.00600 -0.00335 0.00266 2.05490 R7 2.86403 -0.00023 0.00480 -0.00303 0.00178 2.86581 R8 2.05154 -0.00032 0.00590 -0.00355 0.00235 2.05389 R9 2.80935 -0.00285 -0.00231 -0.01017 -0.01248 2.79687 R10 2.89129 0.00124 0.00792 0.00081 0.00874 2.90002 R11 2.07251 0.00006 0.00073 -0.00005 0.00067 2.07318 R12 1.91622 -0.00004 -0.00061 0.00015 -0.00046 1.91576 R13 2.29469 -0.00166 -0.00260 -0.00167 -0.00427 2.29041 R14 2.53116 0.00906 0.01057 0.00843 0.01900 2.55016 R15 1.84174 0.00097 0.00721 -0.00122 0.00598 1.84772 A1 1.82689 -0.00005 -0.00018 -0.00079 -0.00099 1.82590 A2 1.94098 -0.00030 -0.00091 -0.00318 -0.00409 1.93689 A3 1.96593 0.00002 0.00197 -0.00160 0.00037 1.96630 A4 1.93150 0.00027 0.00048 0.00321 0.00369 1.93519 A5 1.94030 0.00007 0.00124 0.00056 0.00180 1.94210 A6 1.85995 -0.00000 -0.00248 0.00182 -0.00066 1.85929 A7 1.94146 -0.00049 -0.00047 -0.00147 -0.00196 1.93950 A8 2.15057 -0.00015 -0.00149 -0.00171 -0.00320 2.14737 A9 2.19048 0.00063 0.00193 0.00310 0.00502 2.19551 A10 1.93303 -0.00034 -0.00113 -0.00128 -0.00241 1.93062 A11 2.20590 0.00053 0.00298 0.00246 0.00543 2.21133 A12 2.14382 -0.00018 -0.00190 -0.00127 -0.00319 2.14063 A13 1.82349 0.00032 0.00067 0.00083 0.00148 1.82497 A14 1.96785 -0.00046 -0.00134 -0.00376 -0.00509 1.96276 A15 1.96201 0.00006 0.00273 0.00002 0.00266 1.96467 A16 1.93685 0.00014 0.00034 0.00136 0.00171 1.93856 A17 1.94618 0.00003 0.00188 0.00194 0.00375 1.94993 A18 1.83073 -0.00010 -0.00401 -0.00033 -0.00432 1.82641 A19 1.89719 0.00055 0.00099 0.00187 0.00280 1.89999 A20 1.92068 0.00002 0.00226 0.00377 0.00596 1.92663 A21 1.89816 0.00005 0.00195 0.00565 0.00750 1.90566 A22 2.17051 0.00006 0.00284 -0.00012 0.00252 2.17303 A23 1.97106 -0.00127 -0.00301 -0.00395 -0.00717 1.96389 A24 2.14160 0.00121 0.00021 0.00424 0.00424 2.14584 A25 1.85201 -0.00015 -0.00794 0.00255 -0.00539 1.84662 D1 -0.04721 -0.00008 -0.00116 -0.00604 -0.00719 -0.05439 D2 3.13184 -0.00004 0.00033 -0.00396 -0.00363 3.12822 D3 2.03908 0.00005 -0.00117 -0.00434 -0.00550 2.03357 D4 -1.06506 0.00009 0.00032 -0.00226 -0.00194 -1.06700 D5 -2.15750 -0.00014 -0.00362 -0.00533 -0.00894 -2.16644 D6 1.02155 -0.00010 -0.00213 -0.00324 -0.00538 1.01617 D7 0.06869 0.00013 0.00192 0.01032 0.01225 0.08094 D8 -2.00833 -0.00028 -0.00226 0.00009 -0.00220 -2.01053 D9 -2.02394 0.00037 0.00286 0.01290 0.01578 -2.00817 D10 2.18222 -0.00004 -0.00133 0.00267 0.00133 2.18355 D11 2.19587 0.00015 0.00485 0.00821 0.01307 2.20894 D12 0.11885 -0.00025 0.00066 -0.00202 -0.00138 0.11747 D13 0.00690 0.00006 0.00001 -0.00045 -0.00043 0.00647 D14 -3.10356 0.00008 0.00234 0.00280 0.00519 -3.09837 D15 3.11000 -0.00000 -0.00158 -0.00272 -0.00433 3.10567 D16 -0.00046 0.00002 0.00075 0.00053 0.00128 0.00083 D17 0.03619 0.00001 0.00117 0.00683 0.00797 0.04416 D18 -2.06878 -0.00011 0.00106 0.00670 0.00773 -2.06105 D19 2.14929 0.00029 0.00521 0.00972 0.01495 2.16424 D20 -3.13523 0.00000 -0.00100 0.00379 0.00280 -3.13243 D21 1.04298 -0.00012 -0.00111 0.00366 0.00256 1.04554 D22 -1.02214 0.00028 0.00304 0.00668 0.00978 -1.01235 D23 -0.06490 -0.00010 -0.00193 -0.01057 -0.01252 -0.07742 D24 2.02619 0.00028 0.00242 -0.00162 0.00082 2.02702 D25 2.06062 -0.00038 -0.00294 -0.01383 -0.01679 2.04383 D26 -2.13148 -0.00000 0.00141 -0.00488 -0.00345 -2.13493 D27 -2.18846 -0.00039 -0.00652 -0.01217 -0.01873 -2.20719 D28 -0.09737 -0.00002 -0.00217 -0.00322 -0.00539 -0.10276 D29 -2.08186 0.00047 -0.00165 0.01856 0.01689 -2.06497 D30 1.06462 -0.00020 0.00309 -0.02163 -0.01855 1.04607 D31 2.16255 0.00027 -0.00186 0.01902 0.01715 2.17971 D32 -0.97415 -0.00041 0.00287 -0.02117 -0.01828 -0.99243 D33 0.05862 0.00021 -0.00181 0.01617 0.01435 0.07298 D34 -3.07808 -0.00046 0.00292 -0.02402 -0.02108 -3.09917 D35 3.11746 0.00019 -0.00503 0.01633 0.01133 3.12879 D36 -0.01934 -0.00047 -0.00036 -0.02308 -0.02347 -0.04281 Item Value Threshold Converged? Maximum Force 0.009059 0.002500 NO RMS Force 0.001173 0.001667 YES Maximum Displacement 0.041448 0.010000 NO RMS Displacement 0.011898 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507938 0.000000 3 C 2.343832 1.331371 0.000000 4 C 2.408870 2.343976 1.516520 0.000000 5 N 1.481396 2.365550 2.370466 1.480041 0.000000 6 C 3.485479 3.441117 2.536335 1.534626 2.485722 7 O 4.624012 4.545657 3.483215 2.435456 3.473310 8 O 3.480947 3.494277 2.947733 2.400571 2.873044 9 H 1.100590 2.161796 3.067677 3.125933 2.137275 10 H 1.099789 2.182040 3.130793 3.207244 2.141572 11 H 2.290012 1.087409 2.156032 3.398772 3.409193 12 H 3.399943 2.164116 1.086871 2.293377 3.411307 13 H 3.208623 3.127531 2.186413 1.097081 2.143836 14 H 2.066074 3.019811 3.020835 2.050482 1.013779 15 H 4.440728 4.451204 3.828698 3.227644 3.753333 6 7 8 9 10 6 C 0.000000 7 O 1.212034 0.000000 8 O 1.349485 2.251505 0.000000 9 H 3.825932 5.011216 3.428320 0.000000 10 H 4.443651 5.517174 4.551015 1.763398 0.000000 11 H 4.407924 5.503162 4.310409 2.684441 2.694342 12 H 2.962877 3.672979 3.411827 4.062000 4.141310 13 H 2.100009 2.500525 3.278471 4.062991 3.771188 14 H 3.166484 3.943511 3.773086 2.836041 2.237851 15 H 1.869720 2.276630 0.977772 4.316153 5.502674 11 12 13 14 15 11 H 0.000000 12 H 2.616919 0.000000 13 H 4.134990 2.692845 0.000000 14 H 4.016433 4.012732 2.222429 0.000000 15 H 5.227516 4.143882 3.962113 4.591001 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980528 -0.671173 0.283361 2 6 0 -1.893015 0.833859 0.250214 3 6 0 -0.754007 1.236060 -0.309646 4 6 0 0.079614 0.044399 -0.739590 5 7 0 -0.756078 -1.132221 -0.411398 6 6 0 1.430374 -0.018546 -0.013945 7 8 0 2.508720 0.043254 -0.563834 8 8 0 1.293796 -0.114084 1.325207 9 1 0 -2.006675 -1.041572 1.319420 10 1 0 -2.886595 -1.053862 -0.208704 11 1 0 -2.657021 1.481555 0.673585 12 1 0 -0.415253 2.261977 -0.428089 13 1 0 0.338369 0.074114 -1.805306 14 1 0 -0.997654 -1.618516 -1.267497 15 1 0 2.202626 -0.159106 1.683030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2932283 1.4973633 1.4650545 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7260158444 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -399.913411958 A.U. after 13 cycles Convg = 0.4892D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001873094 RMS 0.000438802 Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.07D-01 RLast= 7.63D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00865 0.01444 0.01766 0.01998 0.02371 Eigenvalues --- 0.02542 0.03170 0.03937 0.04582 0.06175 Eigenvalues --- 0.06469 0.07030 0.07388 0.08402 0.09013 Eigenvalues --- 0.10795 0.14116 0.15728 0.15981 0.16397 Eigenvalues --- 0.20279 0.22073 0.23044 0.27342 0.31079 Eigenvalues --- 0.33557 0.34311 0.34598 0.34651 0.37843 Eigenvalues --- 0.38258 0.40508 0.43854 0.48910 0.51707 Eigenvalues --- 0.57445 0.59749 0.81576 0.986821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.73393 0.53408 -0.24543 -0.04238 0.01980 Cosine: 0.820 > 0.500 Length: 0.909 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00711610 RMS(Int)= 0.00003988 Iteration 2 RMS(Cart)= 0.00005457 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001388 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84959 -0.00035 0.00126 -0.00086 0.00041 2.85000 R2 2.79943 -0.00044 -0.00077 -0.00149 -0.00226 2.79717 R3 2.07981 0.00004 -0.00018 0.00048 0.00030 2.08011 R4 2.07830 -0.00009 0.00021 -0.00041 -0.00021 2.07809 R5 2.51593 0.00017 -0.00082 0.00105 0.00022 2.51615 R6 2.05490 -0.00122 0.00124 -0.00210 -0.00086 2.05404 R7 2.86581 -0.00048 0.00087 -0.00111 -0.00024 2.86557 R8 2.05389 -0.00122 0.00121 -0.00214 -0.00093 2.05296 R9 2.79687 -0.00049 -0.00069 -0.00325 -0.00393 2.79294 R10 2.90002 -0.00047 0.00320 -0.00194 0.00126 2.90128 R11 2.07318 -0.00007 0.00073 -0.00074 -0.00001 2.07318 R12 1.91576 -0.00011 -0.00011 -0.00019 -0.00031 1.91546 R13 2.29041 -0.00027 -0.00204 0.00104 -0.00100 2.28941 R14 2.55016 0.00180 0.00213 0.00383 0.00595 2.55611 R15 1.84772 -0.00187 0.00186 -0.00200 -0.00014 1.84758 A1 1.82590 0.00001 0.00018 -0.00063 -0.00045 1.82545 A2 1.93689 -0.00011 -0.00048 -0.00095 -0.00142 1.93546 A3 1.96630 0.00000 0.00149 -0.00164 -0.00015 1.96615 A4 1.93519 0.00006 -0.00079 0.00228 0.00149 1.93668 A5 1.94210 -0.00002 0.00092 -0.00069 0.00023 1.94233 A6 1.85929 0.00006 -0.00129 0.00162 0.00033 1.85961 A7 1.93950 -0.00008 0.00000 -0.00056 -0.00057 1.93893 A8 2.14737 0.00004 -0.00056 -0.00012 -0.00068 2.14668 A9 2.19551 0.00004 0.00057 0.00064 0.00121 2.19672 A10 1.93062 -0.00011 -0.00048 -0.00045 -0.00094 1.92968 A11 2.21133 0.00002 0.00132 -0.00003 0.00129 2.21262 A12 2.14063 0.00009 -0.00086 0.00050 -0.00036 2.14027 A13 1.82497 0.00010 0.00057 -0.00009 0.00047 1.82544 A14 1.96276 -0.00041 -0.00068 -0.00237 -0.00305 1.95971 A15 1.96467 -0.00001 0.00077 -0.00057 0.00016 1.96483 A16 1.93856 0.00037 -0.00025 0.00282 0.00259 1.94115 A17 1.94993 -0.00006 -0.00004 0.00138 0.00131 1.95123 A18 1.82641 0.00001 -0.00033 -0.00105 -0.00137 1.82504 A19 1.89999 0.00008 -0.00012 0.00093 0.00080 1.90079 A20 1.92663 -0.00001 0.00013 0.00195 0.00204 1.92867 A21 1.90566 0.00013 0.00017 0.00386 0.00400 1.90966 A22 2.17303 0.00054 0.00141 0.00064 0.00203 2.17506 A23 1.96389 -0.00012 0.00275 -0.00505 -0.00232 1.96157 A24 2.14584 -0.00039 -0.00401 0.00473 0.00071 2.14655 A25 1.84662 0.00033 -0.00026 0.00023 -0.00003 1.84659 D1 -0.05439 -0.00005 0.00147 -0.00616 -0.00469 -0.05908 D2 3.12822 -0.00008 0.00136 -0.00506 -0.00369 3.12453 D3 2.03357 -0.00003 0.00038 -0.00431 -0.00392 2.02966 D4 -1.06700 -0.00006 0.00028 -0.00321 -0.00292 -1.06992 D5 -2.16644 -0.00003 -0.00059 -0.00401 -0.00459 -2.17104 D6 1.01617 -0.00006 -0.00069 -0.00291 -0.00360 1.01257 D7 0.08094 0.00008 -0.00152 0.00860 0.00708 0.08802 D8 -2.01053 -0.00013 -0.00167 0.00209 0.00042 -2.01011 D9 -2.00817 0.00017 -0.00065 0.00892 0.00827 -1.99990 D10 2.18355 -0.00003 -0.00080 0.00241 0.00160 2.18515 D11 2.20894 0.00008 0.00088 0.00586 0.00675 2.21569 D12 0.11747 -0.00013 0.00074 -0.00065 0.00008 0.11755 D13 0.00647 0.00000 -0.00086 0.00140 0.00055 0.00702 D14 -3.09837 -0.00008 0.00022 0.00071 0.00098 -3.09739 D15 3.10567 0.00004 -0.00076 0.00023 -0.00054 3.10513 D16 0.00083 -0.00005 0.00032 -0.00045 -0.00011 0.00072 D17 0.04416 0.00004 -0.00013 0.00399 0.00386 0.04801 D18 -2.06105 -0.00024 0.00018 0.00192 0.00210 -2.05896 D19 2.16424 0.00003 0.00054 0.00530 0.00584 2.17008 D20 -3.13243 0.00012 -0.00115 0.00463 0.00349 -3.12894 D21 1.04554 -0.00016 -0.00085 0.00256 0.00173 1.04727 D22 -1.01235 0.00011 -0.00049 0.00594 0.00548 -1.00688 D23 -0.07742 -0.00008 0.00105 -0.00786 -0.00681 -0.08423 D24 2.02702 0.00004 0.00117 -0.00259 -0.00141 2.02561 D25 2.04383 -0.00031 0.00045 -0.00924 -0.00879 2.03504 D26 -2.13493 -0.00019 0.00057 -0.00397 -0.00339 -2.13831 D27 -2.20719 -0.00009 -0.00014 -0.00788 -0.00803 -2.21522 D28 -0.10276 0.00003 -0.00002 -0.00261 -0.00263 -0.10539 D29 -2.06497 -0.00037 -0.00706 -0.00329 -0.01035 -2.07533 D30 1.04607 0.00072 0.00873 0.00847 0.01718 1.06325 D31 2.17971 -0.00047 -0.00717 -0.00351 -0.01068 2.16903 D32 -0.99243 0.00061 0.00861 0.00824 0.01685 -0.97559 D33 0.07298 -0.00061 -0.00678 -0.00604 -0.01279 0.06018 D34 -3.09917 0.00048 0.00901 0.00572 0.01473 -3.08443 D35 3.12879 -0.00057 -0.00882 -0.00658 -0.01542 3.11337 D36 -0.04281 0.00052 0.00671 0.00488 0.01162 -0.03119 Item Value Threshold Converged? Maximum Force 0.001873 0.002500 YES RMS Force 0.000439 0.001667 YES Maximum Displacement 0.033848 0.010000 NO RMS Displacement 0.007125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508153 0.000000 3 C 2.343651 1.331487 0.000000 4 C 2.406891 2.343208 1.516394 0.000000 5 N 1.480200 2.364367 2.369161 1.477960 0.000000 6 C 3.481461 3.437887 2.534193 1.535291 2.486776 7 O 4.619460 4.545172 3.485320 2.436889 3.471158 8 O 3.468459 3.492010 2.953037 2.401827 2.866130 9 H 1.100747 2.161083 3.065348 3.121500 2.137406 10 H 1.099679 2.182040 3.132024 3.207662 2.140600 11 H 2.289418 1.086953 2.156403 3.397916 3.407342 12 H 3.399606 2.164482 1.086378 2.292633 3.409228 13 H 3.210216 3.128923 2.186413 1.097078 2.142922 14 H 2.066281 3.019478 3.020972 2.051280 1.013616 15 H 4.427007 4.449806 3.835652 3.228954 3.744770 6 7 8 9 10 6 C 0.000000 7 O 1.211506 0.000000 8 O 1.352634 2.254291 0.000000 9 H 3.817101 5.000468 3.407229 0.000000 10 H 4.442074 5.515553 4.538494 1.763650 0.000000 11 H 4.404116 5.502966 4.308729 2.683576 2.692491 12 H 2.959940 3.676433 3.422664 4.059363 4.142568 13 H 2.099515 2.501154 3.279566 4.061828 3.777023 14 H 3.170618 3.944705 3.767321 2.837558 2.238756 15 H 1.872369 2.279952 0.977699 4.292490 5.488338 11 12 13 14 15 11 H 0.000000 12 H 2.618662 0.000000 13 H 4.136400 2.690680 0.000000 14 H 4.014939 4.011848 2.225585 0.000000 15 H 5.227259 4.158398 3.963331 4.583144 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974280 -0.686152 0.255561 2 6 0 -1.893503 0.819505 0.287131 3 6 0 -0.756966 1.249900 -0.256838 4 6 0 0.079168 0.080317 -0.738925 5 7 0 -0.753132 -1.110040 -0.465624 6 6 0 1.429759 -0.007667 -0.014161 7 8 0 2.509330 0.071785 -0.558183 8 8 0 1.288297 -0.182606 1.319632 9 1 0 -1.992875 -1.099759 1.275477 10 1 0 -2.881728 -1.051157 -0.247034 11 1 0 -2.659270 1.444005 0.739975 12 1 0 -0.421057 2.280330 -0.331637 13 1 0 0.340809 0.159233 -1.801421 14 1 0 -0.995832 -1.559680 -1.341031 15 1 0 2.195790 -0.251548 1.676840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2872167 1.4995331 1.4672264 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7841365952 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) 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) = -399.913446440 A.U. after 13 cycles Convg = 0.3024D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001850547 RMS 0.000296308 Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.16D-01 RLast= 4.74D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00828 0.01437 0.01766 0.01974 0.02373 Eigenvalues --- 0.02740 0.03931 0.04554 0.04778 0.06184 Eigenvalues --- 0.06499 0.07042 0.07387 0.08429 0.09078 Eigenvalues --- 0.10840 0.14538 0.15563 0.15983 0.16297 Eigenvalues --- 0.20213 0.22072 0.22594 0.28549 0.30639 Eigenvalues --- 0.33549 0.34322 0.34600 0.34661 0.37573 Eigenvalues --- 0.38242 0.40195 0.43840 0.48910 0.50179 Eigenvalues --- 0.57465 0.61288 0.78344 0.987831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.95968 0.13476 -0.09831 0.00069 -0.01096 DIIS coeff's: 0.01415 Cosine: 0.943 > 0.500 Length: 1.034 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00257931 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85000 -0.00023 -0.00103 0.00069 -0.00034 2.84965 R2 2.79717 -0.00008 -0.00081 0.00022 -0.00059 2.79658 R3 2.08011 -0.00001 -0.00012 0.00017 0.00005 2.08016 R4 2.07809 -0.00004 -0.00017 0.00006 -0.00010 2.07799 R5 2.51615 0.00011 -0.00023 0.00053 0.00031 2.51645 R6 2.05404 -0.00092 -0.00150 -0.00019 -0.00169 2.05236 R7 2.86557 -0.00013 -0.00121 0.00099 -0.00023 2.86534 R8 2.05296 -0.00089 -0.00151 -0.00013 -0.00164 2.05132 R9 2.79294 -0.00022 -0.00139 0.00022 -0.00117 2.79177 R10 2.90128 -0.00053 -0.00052 -0.00041 -0.00093 2.90034 R11 2.07318 -0.00005 0.00004 -0.00010 -0.00006 2.07312 R12 1.91546 -0.00010 0.00013 -0.00043 -0.00030 1.91516 R13 2.28941 -0.00013 -0.00052 0.00042 -0.00010 2.28931 R14 2.55611 -0.00046 -0.00035 0.00086 0.00051 2.55662 R15 1.84758 -0.00185 -0.00124 -0.00094 -0.00218 1.84540 A1 1.82545 0.00007 -0.00005 0.00018 0.00013 1.82558 A2 1.93546 0.00001 -0.00040 0.00027 -0.00014 1.93533 A3 1.96615 0.00000 -0.00016 0.00057 0.00041 1.96656 A4 1.93668 -0.00006 0.00021 -0.00046 -0.00025 1.93643 A5 1.94233 -0.00006 0.00012 -0.00057 -0.00044 1.94189 A6 1.85961 0.00004 0.00027 -0.00001 0.00026 1.85987 A7 1.93893 -0.00006 -0.00013 -0.00022 -0.00035 1.93858 A8 2.14668 0.00011 -0.00019 0.00073 0.00054 2.14723 A9 2.19672 -0.00005 0.00031 -0.00048 -0.00017 2.19655 A10 1.92968 -0.00003 -0.00012 -0.00017 -0.00030 1.92939 A11 2.21262 -0.00012 0.00025 -0.00082 -0.00057 2.21205 A12 2.14027 0.00015 -0.00014 0.00102 0.00088 2.14115 A13 1.82544 0.00004 0.00017 0.00003 0.00020 1.82564 A14 1.95971 -0.00001 -0.00044 0.00010 -0.00034 1.95937 A15 1.96483 -0.00005 -0.00013 -0.00050 -0.00062 1.96421 A16 1.94115 0.00001 -0.00001 0.00083 0.00082 1.94197 A17 1.95123 -0.00004 0.00003 -0.00036 -0.00032 1.95091 A18 1.82504 0.00005 0.00034 -0.00008 0.00025 1.82529 A19 1.90079 -0.00002 0.00005 -0.00017 -0.00012 1.90066 A20 1.92867 0.00002 0.00029 0.00049 0.00078 1.92946 A21 1.90966 0.00001 0.00051 0.00047 0.00098 1.91064 A22 2.17506 0.00043 -0.00003 0.00164 0.00161 2.17667 A23 1.96157 0.00021 0.00066 -0.00023 0.00044 1.96201 A24 2.14655 -0.00064 -0.00068 -0.00141 -0.00208 2.14447 A25 1.84659 0.00021 0.00119 0.00073 0.00192 1.84851 D1 -0.05908 -0.00001 -0.00035 -0.00186 -0.00220 -0.06128 D2 3.12453 -0.00004 -0.00020 -0.00250 -0.00270 3.12183 D3 2.02966 -0.00004 -0.00034 -0.00216 -0.00250 2.02716 D4 -1.06992 -0.00007 -0.00019 -0.00280 -0.00299 -1.07291 D5 -2.17104 0.00002 -0.00038 -0.00160 -0.00198 -2.17302 D6 1.01257 -0.00001 -0.00024 -0.00224 -0.00248 1.01009 D7 0.08802 0.00004 0.00076 0.00328 0.00404 0.09206 D8 -2.01011 0.00003 -0.00009 0.00251 0.00242 -2.00769 D9 -1.99990 0.00003 0.00116 0.00309 0.00425 -1.99564 D10 2.18515 0.00001 0.00031 0.00232 0.00264 2.18779 D11 2.21569 0.00006 0.00061 0.00377 0.00438 2.22006 D12 0.11755 0.00004 -0.00024 0.00300 0.00276 0.12032 D13 0.00702 -0.00002 -0.00019 -0.00028 -0.00047 0.00655 D14 -3.09739 -0.00005 0.00024 -0.00132 -0.00108 -3.09847 D15 3.10513 0.00001 -0.00036 0.00042 0.00006 3.10519 D16 0.00072 -0.00002 0.00007 -0.00062 -0.00055 0.00017 D17 0.04801 0.00005 0.00065 0.00230 0.00296 0.05097 D18 -2.05896 0.00002 0.00079 0.00123 0.00202 -2.05694 D19 2.17008 -0.00000 0.00076 0.00160 0.00235 2.17243 D20 -3.12894 0.00006 0.00025 0.00325 0.00351 -3.12543 D21 1.04727 0.00004 0.00040 0.00217 0.00257 1.04984 D22 -1.00688 0.00001 0.00036 0.00254 0.00290 -1.00398 D23 -0.08423 -0.00005 -0.00087 -0.00342 -0.00429 -0.08851 D24 2.02561 -0.00003 -0.00017 -0.00264 -0.00280 2.02281 D25 2.03504 -0.00004 -0.00130 -0.00283 -0.00413 2.03091 D26 -2.13831 -0.00001 -0.00060 -0.00205 -0.00264 -2.14096 D27 -2.21522 0.00000 -0.00086 -0.00263 -0.00349 -2.21871 D28 -0.10539 0.00003 -0.00016 -0.00185 -0.00200 -0.10739 D29 -2.07533 0.00019 0.00197 0.00337 0.00534 -2.06999 D30 1.06325 -0.00009 -0.00249 0.00227 -0.00023 1.06302 D31 2.16903 0.00014 0.00204 0.00272 0.00477 2.17379 D32 -0.97559 -0.00014 -0.00242 0.00162 -0.00080 -0.97638 D33 0.06018 0.00015 0.00179 0.00276 0.00456 0.06474 D34 -3.08443 -0.00012 -0.00267 0.00167 -0.00101 -3.08544 D35 3.11337 0.00014 0.00183 0.00078 0.00260 3.11597 D36 -0.03119 -0.00012 -0.00255 -0.00029 -0.00284 -0.03403 Item Value Threshold Converged? Maximum Force 0.001851 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.008401 0.010000 YES RMS Displacement 0.002581 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.4802 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.1007 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3315 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.087 -DE/DX = -0.0009 ! ! R7 R(3,4) 1.5164 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0864 -DE/DX = -0.0009 ! ! R9 R(4,5) 1.478 -DE/DX = -0.0002 ! ! R10 R(4,6) 1.5353 -DE/DX = -0.0005 ! ! R11 R(4,13) 1.0971 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0136 -DE/DX = -0.0001 ! ! R13 R(6,7) 1.2115 -DE/DX = -0.0001 ! ! R14 R(6,8) 1.3526 -DE/DX = -0.0005 ! ! R15 R(8,15) 0.9777 -DE/DX = -0.0019 ! ! A1 A(2,1,5) 104.5906 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 110.8939 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.6521 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.9637 -DE/DX = -0.0001 ! ! A5 A(5,1,10) 111.2873 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 106.5479 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0925 -DE/DX = -0.0001 ! ! A8 A(1,2,11) 122.9959 -DE/DX = 0.0001 ! ! A9 A(3,2,11) 125.8628 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.5626 -DE/DX = 0.0 ! ! A11 A(2,3,12) 126.7736 -DE/DX = -0.0001 ! ! A12 A(4,3,12) 122.6285 -DE/DX = 0.0002 ! ! A13 A(3,4,5) 104.59 -DE/DX = 0.0 ! ! A14 A(3,4,6) 112.2832 -DE/DX = 0.0 ! ! A15 A(3,4,13) 112.5764 -DE/DX = 0.0 ! ! A16 A(5,4,6) 111.2196 -DE/DX = 0.0 ! ! A17 A(5,4,13) 111.7974 -DE/DX = 0.0 ! ! A18 A(6,4,13) 104.5671 -DE/DX = 0.0001 ! ! A19 A(1,5,4) 108.9071 -DE/DX = 0.0 ! ! A20 A(1,5,14) 110.5049 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.4153 -DE/DX = 0.0 ! ! A22 A(4,6,7) 124.6218 -DE/DX = 0.0004 ! ! A23 A(4,6,8) 112.3897 -DE/DX = 0.0002 ! ! A24 A(7,6,8) 122.9882 -DE/DX = -0.0006 ! ! A25 A(6,8,15) 105.802 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) -3.385 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) 179.0224 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 116.2907 -DE/DX = 0.0 ! ! D4 D(9,1,2,11) -61.302 -DE/DX = -0.0001 ! ! D5 D(10,1,2,3) -124.3912 -DE/DX = 0.0 ! ! D6 D(10,1,2,11) 58.0161 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 5.0431 -DE/DX = 0.0 ! ! D8 D(2,1,5,14) -115.171 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -114.5857 -DE/DX = 0.0 ! ! D10 D(9,1,5,14) 125.2002 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 126.9494 -DE/DX = 0.0001 ! ! D12 D(10,1,5,14) 6.7353 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.4021 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) -177.4676 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 177.9107 -DE/DX = 0.0 ! ! D16 D(11,2,3,12) 0.041 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 2.751 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -117.9697 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) 124.3363 -DE/DX = 0.0 ! ! D20 D(12,3,4,5) -179.2751 -DE/DX = 0.0001 ! ! D21 D(12,3,4,6) 60.0042 -DE/DX = 0.0 ! ! D22 D(12,3,4,13) -57.6898 -DE/DX = 0.0 ! ! D23 D(3,4,5,1) -4.8259 -DE/DX = -0.0001 ! ! D24 D(3,4,5,14) 116.0588 -DE/DX = 0.0 ! ! D25 D(6,4,5,1) 116.599 -DE/DX = 0.0 ! ! D26 D(6,4,5,14) -122.5164 -DE/DX = 0.0 ! ! D27 D(13,4,5,1) -126.9228 -DE/DX = 0.0 ! ! D28 D(13,4,5,14) -6.0381 -DE/DX = 0.0 ! ! D29 D(3,4,6,7) -118.9074 -DE/DX = 0.0002 ! ! D30 D(3,4,6,8) 60.9196 -DE/DX = -0.0001 ! ! D31 D(5,4,6,7) 124.276 -DE/DX = 0.0001 ! ! D32 D(5,4,6,8) -55.897 -DE/DX = -0.0001 ! ! D33 D(13,4,6,7) 3.4481 -DE/DX = 0.0002 ! ! D34 D(13,4,6,8) -176.7249 -DE/DX = -0.0001 ! ! D35 D(4,6,8,15) 178.3827 -DE/DX = 0.0001 ! ! D36 D(7,6,8,15) -1.787 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508153 0.000000 3 C 2.343651 1.331487 0.000000 4 C 2.406891 2.343208 1.516394 0.000000 5 N 1.480200 2.364367 2.369161 1.477960 0.000000 6 C 3.481461 3.437887 2.534193 1.535291 2.486776 7 O 4.619460 4.545172 3.485320 2.436889 3.471158 8 O 3.468459 3.492010 2.953037 2.401827 2.866130 9 H 1.100747 2.161083 3.065348 3.121500 2.137406 10 H 1.099679 2.182040 3.132024 3.207662 2.140600 11 H 2.289418 1.086953 2.156403 3.397916 3.407342 12 H 3.399606 2.164482 1.086378 2.292633 3.409228 13 H 3.210216 3.128923 2.186413 1.097078 2.142922 14 H 2.066281 3.019478 3.020972 2.051280 1.013616 15 H 4.427007 4.449806 3.835652 3.228954 3.744770 6 7 8 9 10 6 C 0.000000 7 O 1.211506 0.000000 8 O 1.352634 2.254291 0.000000 9 H 3.817101 5.000468 3.407229 0.000000 10 H 4.442074 5.515553 4.538494 1.763650 0.000000 11 H 4.404116 5.502966 4.308729 2.683576 2.692491 12 H 2.959940 3.676433 3.422664 4.059363 4.142568 13 H 2.099515 2.501154 3.279566 4.061828 3.777023 14 H 3.170618 3.944705 3.767321 2.837558 2.238756 15 H 1.872369 2.279952 0.977699 4.292490 5.488338 11 12 13 14 15 11 H 0.000000 12 H 2.618662 0.000000 13 H 4.136400 2.690680 0.000000 14 H 4.014939 4.011848 2.225585 0.000000 15 H 5.227259 4.158398 3.963331 4.583144 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974280 -0.686152 0.255561 2 6 0 -1.893503 0.819505 0.287131 3 6 0 -0.756966 1.249900 -0.256838 4 6 0 0.079168 0.080317 -0.738925 5 7 0 -0.753132 -1.110040 -0.465624 6 6 0 1.429759 -0.007667 -0.014161 7 8 0 2.509330 0.071785 -0.558183 8 8 0 1.288297 -0.182606 1.319632 9 1 0 -1.992875 -1.099759 1.275477 10 1 0 -2.881728 -1.051157 -0.247034 11 1 0 -2.659270 1.444005 0.739975 12 1 0 -0.421057 2.280330 -0.331637 13 1 0 0.340809 0.159233 -1.801421 14 1 0 -0.995832 -1.559680 -1.341031 15 1 0 2.195790 -0.251548 1.676840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2872167 1.4995331 1.4672264 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19031 -19.13422 -14.32572 -10.31184 -10.23166 Alpha occ. eigenvalues -- -10.21731 -10.19516 -10.19424 -1.09855 -1.00829 Alpha occ. eigenvalues -- -0.92534 -0.77244 -0.74665 -0.64567 -0.58804 Alpha occ. eigenvalues -- -0.55732 -0.53200 -0.47997 -0.46997 -0.44933 Alpha occ. eigenvalues -- -0.43510 -0.40783 -0.39724 -0.38805 -0.37910 Alpha occ. eigenvalues -- -0.36416 -0.31253 -0.27864 -0.25986 -0.22389 Alpha virt. eigenvalues -- -0.00008 0.02835 0.06914 0.08964 0.13101 Alpha virt. eigenvalues -- 0.14122 0.15783 0.16269 0.17272 0.19446 Alpha virt. eigenvalues -- 0.20539 0.22653 0.25776 0.32392 0.33401 Alpha virt. eigenvalues -- 0.36676 0.41759 0.51219 0.53358 0.54726 Alpha virt. eigenvalues -- 0.55644 0.58174 0.59900 0.61602 0.62126 Alpha virt. eigenvalues -- 0.63639 0.67322 0.68365 0.70930 0.73552 Alpha virt. eigenvalues -- 0.75012 0.77936 0.81713 0.82773 0.83177 Alpha virt. eigenvalues -- 0.84843 0.86390 0.87589 0.88278 0.89709 Alpha virt. eigenvalues -- 0.92928 0.93567 0.96543 0.98162 1.02017 Alpha virt. eigenvalues -- 1.07016 1.07874 1.10142 1.12464 1.17090 Alpha virt. eigenvalues -- 1.23109 1.33812 1.36749 1.40462 1.43707 Alpha virt. eigenvalues -- 1.48093 1.50497 1.53854 1.61699 1.64960 Alpha virt. eigenvalues -- 1.72133 1.74275 1.75486 1.80290 1.81751 Alpha virt. eigenvalues -- 1.83463 1.85508 1.86689 1.89652 1.92006 Alpha virt. eigenvalues -- 1.95292 2.01196 2.04734 2.07132 2.11741 Alpha virt. eigenvalues -- 2.15867 2.20270 2.25036 2.28341 2.35173 Alpha virt. eigenvalues -- 2.37444 2.40738 2.42891 2.49191 2.51439 Alpha virt. eigenvalues -- 2.54636 2.61459 2.67352 2.69082 2.69941 Alpha virt. eigenvalues -- 2.78207 2.82996 2.88201 2.95624 2.97586 Alpha virt. eigenvalues -- 3.08775 3.82294 3.91203 4.11868 4.16210 Alpha virt. eigenvalues -- 4.23267 4.42353 4.47143 4.62671 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.157192 2 C -0.118820 3 C -0.099402 4 C -0.100409 5 N -0.563151 6 C 0.600222 7 O -0.468304 8 O -0.554638 9 H 0.161808 10 H 0.139138 11 H 0.139743 12 H 0.145871 13 H 0.157842 14 H 0.310136 15 H 0.407157 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.143754 2 C 0.020923 3 C 0.046469 4 C 0.057433 5 N -0.253015 6 C 0.600222 7 O -0.468304 8 O -0.147481 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 899.3915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2887 Y= 0.4449 Z= 0.2992 Tot= 2.3506 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H7N1O2\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\dehydro_proline_680495\\0,1\C,1.1064 951025,-1.6907767938,-0.5923159584\C,-0.3793728281,-1.942862554,-0.648 6518812\C,-1.0593156801,-0.7981899264,-0.6647977167\C,-0.1113674266,0. 3849012359,-0.6310123463\N,1.2377010377,-0.2179991399,-0.6608889856\C, -0.3054359068,1.2507851034,0.6218648351\O,-0.630555209,2.4177747422,0. 608462307\O,-0.0754973306,0.5634033834,1.7639040107\H,1.5357378732,-2. 0812712091,0.3430501389\H,1.6503166252,-2.1787340949,-1.4141732591\H,- 0.8115606156,-2.9400883858,-0.633783368\H,-2.1396105796,-0.6833874336, -0.6650008144\H,-0.268140586,1.0743140864,-1.4698885237\H,1.7108210987 ,0.0569720106,-1.5140981934\H,-0.1990703283,1.2056216107,2.4906647824\ \Version=IA64L-G03RevC.02\State=1-A\HF=-399.9134464\RMSD=3.024e-09\RMS F=5.729e-04\Dipole=0.0286296,-0.8714993,-0.3081\PG=C01 [X(C5H7N1O2)]\\ @ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:56:56 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26770.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 27140. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------------------- dehydro_proline_680495 ---------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.1064951025,-1.6907767938,-0.5923159584 C,0,-0.3793728281,-1.942862554,-0.6486518812 C,0,-1.0593156801,-0.7981899264,-0.6647977167 C,0,-0.1113674266,0.3849012359,-0.6310123463 N,0,1.2377010377,-0.2179991399,-0.6608889856 C,0,-0.3054359068,1.2507851034,0.6218648351 O,0,-0.630555209,2.4177747422,0.608462307 O,0,-0.0754973306,0.5634033834,1.7639040107 H,0,1.5357378732,-2.0812712091,0.3430501389 H,0,1.6503166252,-2.1787340949,-1.4141732591 H,0,-0.8115606156,-2.9400883858,-0.633783368 H,0,-2.1396105796,-0.6833874336,-0.6650008144 H,0,-0.268140586,1.0743140864,-1.4698885237 H,0,1.7108210987,0.0569720106,-1.5140981934 H,0,-0.1990703283,1.2056216107,2.4906647824 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508153 0.000000 3 C 2.343651 1.331487 0.000000 4 C 2.406891 2.343208 1.516394 0.000000 5 N 1.480200 2.364367 2.369161 1.477960 0.000000 6 C 3.481461 3.437887 2.534193 1.535291 2.486776 7 O 4.619460 4.545172 3.485320 2.436889 3.471158 8 O 3.468459 3.492010 2.953037 2.401827 2.866130 9 H 1.100747 2.161083 3.065348 3.121500 2.137406 10 H 1.099679 2.182040 3.132024 3.207662 2.140600 11 H 2.289418 1.086953 2.156403 3.397916 3.407342 12 H 3.399606 2.164482 1.086378 2.292633 3.409228 13 H 3.210216 3.128923 2.186413 1.097078 2.142922 14 H 2.066281 3.019478 3.020972 2.051280 1.013616 15 H 4.427007 4.449806 3.835652 3.228954 3.744770 6 7 8 9 10 6 C 0.000000 7 O 1.211506 0.000000 8 O 1.352634 2.254291 0.000000 9 H 3.817101 5.000468 3.407229 0.000000 10 H 4.442074 5.515553 4.538494 1.763650 0.000000 11 H 4.404116 5.502966 4.308729 2.683576 2.692491 12 H 2.959940 3.676433 3.422664 4.059363 4.142568 13 H 2.099515 2.501154 3.279566 4.061828 3.777023 14 H 3.170618 3.944705 3.767321 2.837558 2.238756 15 H 1.872369 2.279952 0.977699 4.292490 5.488338 11 12 13 14 15 11 H 0.000000 12 H 2.618662 0.000000 13 H 4.136400 2.690680 0.000000 14 H 4.014939 4.011848 2.225585 0.000000 15 H 5.227259 4.158398 3.963331 4.583144 0.000000 Framework group C1[X(C5H7NO2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974280 -0.686152 0.255561 2 6 0 -1.893503 0.819505 0.287131 3 6 0 -0.756966 1.249900 -0.256838 4 6 0 0.079168 0.080317 -0.738925 5 7 0 -0.753132 -1.110040 -0.465624 6 6 0 1.429759 -0.007667 -0.014161 7 8 0 2.509330 0.071785 -0.558183 8 8 0 1.288297 -0.182606 1.319632 9 1 0 -1.992875 -1.099759 1.275477 10 1 0 -2.881728 -1.051157 -0.247034 11 1 0 -2.659270 1.444005 0.739975 12 1 0 -0.421057 2.280330 -0.331637 13 1 0 0.340809 0.159233 -1.801421 14 1 0 -0.995832 -1.559680 -1.341031 15 1 0 2.195790 -0.251548 1.676840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2872167 1.4995331 1.4672264 107 basis functions, 162 primitive gaussians, 107 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7841365952 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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) 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) SCF Done: E(RPBE+HF-PBE) = -397.299573042 A.U. after 12 cycles Convg = 0.5364D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 107 NOA= 30 NOB= 30 NVA= 77 NVB= 77 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 153.5415 Anisotropy = 43.6132 XX= 159.5688 YX= -15.8520 ZX= -21.4892 XY= -9.6930 YY= 164.4277 ZY= 3.5245 XZ= -24.3093 YZ= 3.2327 ZZ= 136.6281 Eigenvalues: 122.1118 155.8958 182.6170 2 C Isotropic = 86.4848 Anisotropy = 117.1165 XX= 103.0694 YX= 13.0594 ZX= 29.5337 XY= 38.5568 YY= 10.3432 ZY= -32.8395 XZ= 35.9614 YZ= -19.5502 ZZ= 146.0419 Eigenvalues: -4.1521 99.0441 164.5625 3 C Isotropic = 90.1227 Anisotropy = 106.8191 XX= 112.8912 YX= 36.3578 ZX= 30.0022 XY= 9.5541 YY= 11.9324 ZY= -15.8172 XZ= 23.4008 YZ= -33.8780 ZZ= 145.5446 Eigenvalues: 0.6112 108.4215 161.3355 4 C Isotropic = 140.1402 Anisotropy = 21.7026 XX= 153.2813 YX= 5.3016 ZX= -0.8073 XY= 1.5329 YY= 145.7741 ZY= -1.4356 XZ= 1.1317 YZ= -1.5981 ZZ= 121.3652 Eigenvalues: 121.2669 144.5451 154.6086 5 N Isotropic = 240.0219 Anisotropy = 60.6890 XX= 237.5384 YX= 17.2736 ZX= -19.4343 XY= 19.1816 YY= 265.7847 ZY= 32.4424 XZ= -21.8573 YZ= 23.7890 ZZ= 216.7425 Eigenvalues: 189.3426 250.2418 280.4812 6 C Isotropic = 50.2293 Anisotropy = 88.5022 XX= 64.0481 YX= 5.3096 ZX= -20.6919 XY= 9.2142 YY= 106.5753 ZY= 17.8553 XZ= -54.7496 YZ= 18.3833 ZZ= -19.9356 Eigenvalues: -37.0425 78.4996 109.2307 7 O Isotropic = -69.5046 Anisotropy = 522.8803 XX= -245.2795 YX= -12.4465 ZX= 59.8375 XY= -1.0374 YY= 268.5265 ZY= 75.4211 XZ= 44.1937 YZ= 71.4362 ZZ= -231.7609 Eigenvalues: -296.2646 -191.3315 279.0822 8 O Isotropic = 157.5634 Anisotropy = 166.4633 XX= 9.2446 YX= 12.8943 ZX= -73.9188 XY= -9.5548 YY= 196.6371 ZY= -6.1390 XZ= 44.7635 YZ= -9.8579 ZZ= 266.8084 Eigenvalues: 8.4142 195.7370 268.5389 9 H Isotropic = 27.7706 Anisotropy = 10.6235 XX= 25.8004 YX= 0.3044 ZX= -3.8456 XY= 0.3183 YY= 25.8352 ZY= -3.1450 XZ= -3.4785 YZ= -4.4184 ZZ= 31.6762 Eigenvalues: 22.9528 25.5061 34.8529 10 H Isotropic = 28.2636 Anisotropy = 10.1093 XX= 34.1369 YX= 3.1997 ZX= 0.0472 XY= 2.1794 YY= 25.9657 ZY= 1.0229 XZ= 0.6355 YZ= 2.1465 ZZ= 24.6882 Eigenvalues: 23.4534 26.3343 35.0031 11 H Isotropic = 25.7908 Anisotropy = 3.9588 XX= 27.7592 YX= -2.1037 ZX= -1.7489 XY= 1.2907 YY= 24.6738 ZY= -0.6862 XZ= -1.1781 YZ= 0.9571 ZZ= 24.9394 Eigenvalues: 24.3134 24.6290 28.4300 12 H Isotropic = 25.8562 Anisotropy = 3.2264 XX= 26.4678 YX= 2.8550 ZX= -0.5514 XY= -1.1742 YY= 26.6135 ZY= -0.2868 XZ= -1.0811 YZ= -2.2194 ZZ= 24.4873 Eigenvalues: 23.8407 25.7208 28.0071 13 H Isotropic = 27.7014 Anisotropy = 7.9076 XX= 27.6881 YX= 1.8851 ZX= -1.4809 XY= 1.9157 YY= 24.7909 ZY= -1.4411 XZ= -4.3979 YZ= -1.0697 ZZ= 30.6253 Eigenvalues: 23.8430 26.2881 32.9732 14 H Isotropic = 31.4956 Anisotropy = 17.8857 XX= 28.4514 YX= 5.1989 ZX= 0.2525 XY= 4.5789 YY= 30.3498 ZY= 9.0056 XZ= -0.3058 YZ= 9.8509 ZZ= 35.6854 Eigenvalues: 21.0360 30.0314 43.4193 15 H Isotropic = 26.7606 Anisotropy = 12.7775 XX= 27.1789 YX= -1.1180 ZX= 6.1169 XY= -1.3117 YY= 25.1081 ZY= -0.3677 XZ= 8.9631 YZ= -0.6273 ZZ= 27.9947 Eigenvalues: 19.9779 25.0249 35.2789 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15304 -19.10188 -14.30903 -10.29865 -10.22228 Alpha occ. eigenvalues -- -10.20761 -10.18794 -10.18679 -1.13762 -1.04618 Alpha occ. eigenvalues -- -0.96255 -0.80226 -0.77444 -0.66555 -0.60444 Alpha occ. eigenvalues -- -0.57497 -0.55082 -0.49556 -0.47078 -0.46469 Alpha occ. eigenvalues -- -0.45048 -0.41995 -0.40962 -0.39570 -0.38849 Alpha occ. eigenvalues -- -0.37398 -0.31111 -0.28557 -0.26955 -0.22134 Alpha virt. eigenvalues -- 0.01203 0.03919 0.10536 0.13145 0.16264 Alpha virt. eigenvalues -- 0.17862 0.18825 0.19566 0.20686 0.23139 Alpha virt. eigenvalues -- 0.23666 0.25671 0.29785 0.36421 0.36904 Alpha virt. eigenvalues -- 0.43172 0.47738 0.69606 0.70263 0.72399 Alpha virt. eigenvalues -- 0.74319 0.76139 0.79155 0.79661 0.80543 Alpha virt. eigenvalues -- 0.84069 0.84652 0.87522 0.90095 0.94037 Alpha virt. eigenvalues -- 0.97505 0.99922 1.02777 1.03924 1.06084 Alpha virt. eigenvalues -- 1.08312 1.10226 1.21860 1.27272 1.31132 Alpha virt. eigenvalues -- 1.37792 1.39646 1.47104 1.48374 1.52082 Alpha virt. eigenvalues -- 1.60550 1.62784 1.64094 1.68190 1.75791 Alpha virt. eigenvalues -- 1.79726 1.98079 2.00849 2.06038 2.07370 Alpha virt. eigenvalues -- 2.11245 2.12160 2.18617 2.20326 2.26355 Alpha virt. eigenvalues -- 2.28444 2.29691 2.36284 2.39077 2.49869 Alpha virt. eigenvalues -- 2.51793 2.58026 2.62921 2.65671 2.68238 Alpha virt. eigenvalues -- 2.77692 2.78991 2.79734 2.88947 3.08769 Alpha virt. eigenvalues -- 3.18815 3.42658 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.139665 2 C -0.154176 3 C -0.094748 4 C -0.185981 5 N -0.506177 6 C 0.706087 7 O -0.504780 8 O -0.461867 9 H 0.184677 10 H 0.156021 11 H 0.151621 12 H 0.155437 13 H 0.197770 14 H 0.216667 15 H 0.279114 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.201033 2 C -0.002555 3 C 0.060688 4 C 0.011789 5 N -0.289509 6 C 0.706087 7 O -0.504780 8 O -0.182753 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 899.1330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1611 Y= 0.4925 Z= 0.2337 Tot= 2.2288 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H7N1O2\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\dehydro_proline_68049 5\\0,1\C,0,1.1064951025,-1.6907767938,-0.5923159584\C,0,-0.3793728281, -1.942862554,-0.6486518812\C,0,-1.0593156801,-0.7981899264,-0.66479771 67\C,0,-0.1113674266,0.3849012359,-0.6310123463\N,0,1.2377010377,-0.21 79991399,-0.6608889856\C,0,-0.3054359068,1.2507851034,0.6218648351\O,0 ,-0.630555209,2.4177747422,0.608462307\O,0,-0.0754973306,0.5634033834, 1.7639040107\H,0,1.5357378732,-2.0812712091,0.3430501389\H,0,1.6503166 252,-2.1787340949,-1.4141732591\H,0,-0.8115606156,-2.9400883858,-0.633 783368\H,0,-2.1396105796,-0.6833874336,-0.6650008144\H,0,-0.268140586, 1.0743140864,-1.4698885237\H,0,1.7108210987,0.0569720106,-1.5140981934 \H,0,-0.1990703283,1.2056216107,2.4906647824\\Version=IA64L-G03RevC.02 \State=1-A\HF=-397.299573\RMSD=5.364e-09\Dipole=-0.0011836,-0.8201237, -0.3103662\PG=C01 [X(C5H7N1O2)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 24.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 06:57:21 2007.