Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4782.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4783. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_asparagine_3452 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.9888 -2.0212 -0.2658 C 0.5741 -0.6106 -0.2186 C 1.155 0.0031 0.9667 O 2.3673 0.1158 1.0748 C -0.9754 -0.5005 -0.3621 C -1.5524 0.8333 -0.4296 O -2.7677 0.9649 -0.4465 N -0.8626 1.9161 -0.4683 O 0.4739 0.4514 1.8849 H 2.0109 -2.0338 -0.3054 H 0.6614 -2.4082 -1.1538 H 1.0148 -0.1349 -1.0998 H -1.2806 -1.0281 -1.2707 H -1.435 -1.0305 0.478 H -1.2837 2.7506 -0.4705 H 0.0717 1.8758 -0.4886 H 0.8395 0.8567 2.5752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4711 estimate D2E/DX2 ! ! R2 R(1,10) 1.0229 estimate D2E/DX2 ! ! R3 R(1,11) 1.0225 estimate D2E/DX2 ! ! R4 R(2,3) 1.4557 estimate D2E/DX2 ! ! R5 R(2,5) 1.56 estimate D2E/DX2 ! ! R6 R(2,12) 1.0941 estimate D2E/DX2 ! ! R7 R(3,4) 1.2223 estimate D2E/DX2 ! ! R8 R(3,9) 1.228 estimate D2E/DX2 ! ! R9 R(5,6) 1.4548 estimate D2E/DX2 ! ! R10 R(5,13) 1.0941 estimate D2E/DX2 ! ! R11 R(5,14) 1.0945 estimate D2E/DX2 ! ! R12 R(6,7) 1.2225 estimate D2E/DX2 ! ! R13 R(6,8) 1.2844 estimate D2E/DX2 ! ! R14 R(8,15) 0.9347 estimate D2E/DX2 ! ! R15 R(8,16) 0.9354 estimate D2E/DX2 ! ! R16 R(9,17) 0.88 estimate D2E/DX2 ! ! A1 A(2,1,10) 107.1412 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.4895 estimate D2E/DX2 ! ! A3 A(10,1,11) 106.3587 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.5356 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.1653 estimate D2E/DX2 ! ! A6 A(1,2,12) 106.1128 estimate D2E/DX2 ! ! A7 A(3,2,5) 116.2004 estimate D2E/DX2 ! ! A8 A(3,2,12) 108.1663 estimate D2E/DX2 ! ! A9 A(5,2,12) 107.1763 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4423 estimate D2E/DX2 ! ! A11 A(2,3,9) 122.78 estimate D2E/DX2 ! ! A12 A(4,3,9) 116.7638 estimate D2E/DX2 ! ! A13 A(2,5,6) 117.5751 estimate D2E/DX2 ! ! A14 A(2,5,13) 108.6282 estimate D2E/DX2 ! ! A15 A(2,5,14) 108.1984 estimate D2E/DX2 ! ! A16 A(6,5,13) 107.0341 estimate D2E/DX2 ! ! A17 A(6,5,14) 108.2419 estimate D2E/DX2 ! ! A18 A(13,5,14) 106.6654 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.5776 estimate D2E/DX2 ! ! A20 A(5,6,8) 124.1449 estimate D2E/DX2 ! ! A21 A(7,6,8) 116.2768 estimate D2E/DX2 ! ! A22 A(6,8,15) 120.7138 estimate D2E/DX2 ! ! A23 A(6,8,16) 120.0498 estimate D2E/DX2 ! ! A24 A(15,8,16) 119.235 estimate D2E/DX2 ! ! A25 A(3,9,17) 121.6166 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -59.8027 estimate D2E/DX2 ! ! D2 D(10,1,2,5) 171.939 estimate D2E/DX2 ! ! D3 D(10,1,2,12) 56.2461 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -173.7698 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 57.9719 estimate D2E/DX2 ! ! D6 D(11,1,2,12) -57.721 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 64.6935 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -116.7106 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -170.5416 estimate D2E/DX2 ! ! D10 D(5,2,3,9) 8.0542 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -50.0203 estimate D2E/DX2 ! ! D12 D(12,2,3,9) 128.5755 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -175.8387 estimate D2E/DX2 ! ! D14 D(1,2,5,13) -54.1846 estimate D2E/DX2 ! ! D15 D(1,2,5,14) 61.2442 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 60.2341 estimate D2E/DX2 ! ! D17 D(3,2,5,13) -178.1119 estimate D2E/DX2 ! ! D18 D(3,2,5,14) -62.683 estimate D2E/DX2 ! ! D19 D(12,2,5,6) -60.8166 estimate D2E/DX2 ! ! D20 D(12,2,5,13) 60.8374 estimate D2E/DX2 ! ! D21 D(12,2,5,14) 176.2663 estimate D2E/DX2 ! ! D22 D(2,3,9,17) -176.7766 estimate D2E/DX2 ! ! D23 D(4,3,9,17) 1.8676 estimate D2E/DX2 ! ! D24 D(2,5,6,7) -174.834 estimate D2E/DX2 ! ! D25 D(2,5,6,8) 4.8506 estimate D2E/DX2 ! ! D26 D(13,5,6,7) 62.6933 estimate D2E/DX2 ! ! D27 D(13,5,6,8) -117.6221 estimate D2E/DX2 ! ! D28 D(14,5,6,7) -51.939 estimate D2E/DX2 ! ! D29 D(14,5,6,8) 127.7455 estimate D2E/DX2 ! ! D30 D(5,6,8,15) -177.0882 estimate D2E/DX2 ! ! D31 D(5,6,8,16) 2.4807 estimate D2E/DX2 ! ! D32 D(7,6,8,15) 2.6059 estimate D2E/DX2 ! ! D33 D(7,6,8,16) -177.8252 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 84 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471053 0.000000 3 C 2.375809 1.455681 0.000000 4 O 2.874759 2.327253 1.222317 0.000000 5 C 2.485937 1.560021 2.560845 3.690278 0.000000 6 C 3.825271 2.579025 3.157357 4.259351 1.454822 7 O 4.802160 3.701590 4.278992 5.422504 2.316648 8 N 4.355573 2.917305 3.128818 4.006806 2.421561 9 O 3.317286 2.358516 1.227991 2.086589 2.838238 10 H 1.022944 2.024210 2.549464 2.579293 3.357411 11 H 1.022499 2.028198 3.248773 3.774563 2.635379 12 H 2.062610 1.094084 2.075843 2.573129 2.153778 13 H 2.673247 2.172817 3.464315 4.485204 1.094104 14 H 2.722045 2.167499 2.831123 4.015926 1.094486 15 H 5.289256 3.848706 3.944814 4.760244 3.267484 16 H 4.009654 2.550978 2.607382 3.288100 2.599850 17 H 4.046712 3.166816 1.848092 2.265901 3.709931 6 7 8 9 10 6 C 0.000000 7 O 1.222521 0.000000 8 N 1.284437 2.129475 0.000000 9 O 3.099782 4.025802 3.077195 0.000000 10 H 4.575237 5.643326 4.887254 3.651849 0.000000 11 H 3.991578 4.861770 4.635953 4.176861 1.637409 12 H 2.824375 3.992952 2.851320 3.089459 2.286724 13 H 2.060615 2.619699 3.080078 3.901923 3.574522 14 H 2.076360 2.571461 3.147313 2.796300 3.673493 15 H 1.936469 2.321973 0.934730 3.731406 5.811379 16 H 1.930800 2.982231 0.935389 2.797174 4.367955 17 H 3.840645 4.706832 3.644498 0.880026 4.245589 11 12 13 14 15 11 H 0.000000 12 H 2.301239 0.000000 13 H 2.385310 2.468982 0.000000 14 H 2.992611 3.048454 1.755505 0.000000 15 H 5.555496 3.742356 3.862500 3.901187 0.000000 16 H 4.375259 2.303458 3.297428 3.413362 1.613292 17 H 4.959509 3.810463 4.778937 3.623965 4.167868 16 17 16 H 0.000000 17 H 3.318878 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.644690 1.775973 0.069917 2 6 0 -0.715469 0.694463 -0.291858 3 6 0 -1.307244 -0.575516 0.103066 4 8 0 -2.336522 -0.970029 -0.425144 5 6 0 0.707183 0.996523 0.272486 6 6 0 1.777843 0.073274 -0.070746 7 8 0 2.884513 0.220572 0.427394 8 7 0 1.644409 -0.917844 -0.876760 9 8 0 -0.802376 -1.310206 0.947637 10 1 0 -2.518993 1.602793 -0.432098 11 1 0 -1.264008 2.647017 -0.306733 12 1 0 -0.640357 0.711067 -1.383235 13 1 0 1.016374 1.988033 -0.071566 14 1 0 0.637810 1.050359 1.363444 15 1 0 2.354364 -1.505627 -1.032311 16 1 0 0.828618 -1.061739 -1.311192 17 1 0 -1.150646 -2.093962 1.144817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7303925 1.1591306 0.9384551 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.8145831138 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.361385399 A.U. after 15 cycles Convg = 0.8276D-08 -V/T = 2.0061 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21314 -19.12401 -19.08512 -14.34991 -14.33352 Alpha occ. eigenvalues -- -10.32354 -10.27509 -10.24446 -10.20232 -1.17882 Alpha occ. eigenvalues -- -1.03891 -1.01674 -0.92888 -0.90978 -0.78917 Alpha occ. eigenvalues -- -0.73623 -0.66540 -0.61899 -0.58230 -0.54050 Alpha occ. eigenvalues -- -0.51015 -0.49812 -0.47518 -0.45441 -0.44712 Alpha occ. eigenvalues -- -0.43477 -0.41203 -0.38839 -0.36831 -0.36723 Alpha occ. eigenvalues -- -0.31734 -0.27195 -0.26080 -0.25469 -0.23373 Alpha virt. eigenvalues -- -0.00442 0.03691 0.06124 0.08637 0.10346 Alpha virt. eigenvalues -- 0.11959 0.13330 0.16004 0.16756 0.19080 Alpha virt. eigenvalues -- 0.20557 0.23030 0.26932 0.30305 0.34609 Alpha virt. eigenvalues -- 0.34678 0.37526 0.43357 0.50773 0.53782 Alpha virt. eigenvalues -- 0.55822 0.58794 0.59461 0.60152 0.64560 Alpha virt. eigenvalues -- 0.64888 0.67097 0.68471 0.69315 0.71303 Alpha virt. eigenvalues -- 0.72802 0.74595 0.76708 0.80344 0.82291 Alpha virt. eigenvalues -- 0.83571 0.85376 0.85819 0.89439 0.90326 Alpha virt. eigenvalues -- 0.91849 0.93291 0.93905 0.95724 0.97668 Alpha virt. eigenvalues -- 0.99808 1.01143 1.04949 1.06074 1.08321 Alpha virt. eigenvalues -- 1.09536 1.10074 1.12469 1.17902 1.25478 Alpha virt. eigenvalues -- 1.29404 1.33329 1.36609 1.40364 1.41211 Alpha virt. eigenvalues -- 1.44783 1.46693 1.56259 1.61944 1.65403 Alpha virt. eigenvalues -- 1.68022 1.71923 1.73344 1.76482 1.79098 Alpha virt. eigenvalues -- 1.81836 1.84329 1.85684 1.87896 1.89629 Alpha virt. eigenvalues -- 1.90987 1.91809 1.93333 1.98594 2.01500 Alpha virt. eigenvalues -- 2.05515 2.09612 2.11227 2.16107 2.17056 Alpha virt. eigenvalues -- 2.22621 2.22924 2.30453 2.33034 2.40902 Alpha virt. eigenvalues -- 2.44496 2.48302 2.49761 2.53432 2.57842 Alpha virt. eigenvalues -- 2.64880 2.66117 2.67091 2.68314 2.77425 Alpha virt. eigenvalues -- 2.85704 2.91229 2.96523 2.99759 3.10537 Alpha virt. eigenvalues -- 3.18064 3.20635 3.77835 3.86111 3.96577 Alpha virt. eigenvalues -- 4.05390 4.19228 4.31396 4.32931 4.55635 Alpha virt. eigenvalues -- 4.65281 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.715243 2 C -0.088429 3 C 0.557870 4 O -0.510854 5 C -0.359192 6 C 0.580394 7 O -0.542017 8 N -0.697447 9 O -0.470796 10 H 0.318888 11 H 0.303270 12 H 0.152827 13 H 0.176802 14 H 0.205550 15 H 0.343264 16 H 0.325896 17 H 0.419218 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.093086 2 C 0.064398 3 C 0.557870 4 O -0.510854 5 C 0.023161 6 C 0.580394 7 O -0.542017 8 N -0.028288 9 O -0.051578 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1241.6035 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3070 Y= -1.0226 Z= -2.0333 Tot= 2.6246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.134652354 RMS 0.030471320 Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00752 0.01352 0.01364 0.01974 Eigenvalues --- 0.02079 0.03220 0.03221 0.03783 0.03967 Eigenvalues --- 0.04164 0.04894 0.05134 0.05410 0.07070 Eigenvalues --- 0.10326 0.13405 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17971 0.18943 0.22050 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.26817 Eigenvalues --- 0.34299 0.34343 0.34345 0.35615 0.37510 Eigenvalues --- 0.37620 0.43872 0.43942 0.61122 0.61284 Eigenvalues --- 0.71708 0.76954 0.91929 0.94275 0.94364 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.667D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.887D-01. Angle between NR and scaled steps= 68.11 degrees. Angle between quadratic step and forces= 17.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04163587 RMS(Int)= 0.00095490 Iteration 2 RMS(Cart)= 0.00143604 RMS(Int)= 0.00003697 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00003694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77989 0.00676 0.00000 0.01048 0.01048 2.79036 R2 1.93308 -0.00260 0.00000 -0.00358 -0.00358 1.92951 R3 1.93224 -0.00279 0.00000 -0.00383 -0.00383 1.92842 R4 2.75084 0.03871 0.00000 0.05831 0.05831 2.80915 R5 2.94801 -0.00682 0.00000 -0.01225 -0.01225 2.93576 R6 2.06752 0.00673 0.00000 0.01065 0.01065 2.07817 R7 2.30984 0.02385 0.00000 0.01935 0.01935 2.32920 R8 2.32057 0.13465 0.00000 0.11147 0.11147 2.43203 R9 2.74922 0.04448 0.00000 0.06690 0.06690 2.81611 R10 2.06756 0.00142 0.00000 0.00225 0.00225 2.06980 R11 2.06828 -0.00021 0.00000 -0.00033 -0.00033 2.06794 R12 2.31023 0.03022 0.00000 0.02454 0.02454 2.33477 R13 2.42723 0.09938 0.00000 0.09881 0.09881 2.52604 R14 1.76638 0.08502 0.00000 0.09430 0.09430 1.86068 R15 1.76763 0.08596 0.00000 0.09551 0.09551 1.86314 R16 1.66301 0.11724 0.00000 0.11078 0.11078 1.77379 A1 1.86997 0.00168 0.00000 0.00405 0.00404 1.87401 A2 1.87605 0.00246 0.00000 0.00578 0.00577 1.88182 A3 1.85631 -0.00036 0.00000 -0.00007 -0.00009 1.85622 A4 1.89430 -0.00564 0.00000 -0.01364 -0.01362 1.88068 A5 1.92275 -0.00237 0.00000 -0.00538 -0.00539 1.91736 A6 1.85202 0.00799 0.00000 0.02155 0.02154 1.87355 A7 2.02808 0.00424 0.00000 0.00706 0.00700 2.03508 A8 1.88786 -0.00357 0.00000 -0.00920 -0.00914 1.87872 A9 1.87058 -0.00002 0.00000 0.00161 0.00160 1.87218 A10 2.10211 -0.00863 0.00000 -0.01600 -0.01601 2.08611 A11 2.14292 -0.03797 0.00000 -0.07045 -0.07046 2.07246 A12 2.03791 0.04663 0.00000 0.08659 0.08659 2.12450 A13 2.05207 0.00723 0.00000 0.01451 0.01450 2.06658 A14 1.89592 -0.00211 0.00000 -0.00428 -0.00427 1.89165 A15 1.88842 -0.00066 0.00000 -0.00034 -0.00035 1.88807 A16 1.86810 -0.00265 0.00000 -0.00558 -0.00558 1.86252 A17 1.88918 -0.00254 0.00000 -0.00473 -0.00476 1.88442 A18 1.86166 0.00019 0.00000 -0.00082 -0.00084 1.86082 A19 2.08702 -0.00692 0.00000 -0.01284 -0.01284 2.07418 A20 2.16674 -0.02552 0.00000 -0.04737 -0.04737 2.11937 A21 2.02941 0.03245 0.00000 0.06023 0.06023 2.08964 A22 2.10685 -0.01046 0.00000 -0.02330 -0.02331 2.08355 A23 2.09527 0.01296 0.00000 0.02889 0.02889 2.12415 A24 2.08104 -0.00250 0.00000 -0.00557 -0.00557 2.07548 A25 2.12261 -0.03284 0.00000 -0.07319 -0.07319 2.04942 D1 -1.04375 0.00206 0.00000 0.00443 0.00452 -1.03924 D2 3.00090 0.00245 0.00000 0.00920 0.00918 3.01009 D3 0.98168 -0.00071 0.00000 -0.00179 -0.00184 0.97984 D4 -3.03286 0.00049 0.00000 -0.00021 -0.00014 -3.03299 D5 1.01180 0.00089 0.00000 0.00456 0.00453 1.01633 D6 -1.00742 -0.00228 0.00000 -0.00643 -0.00649 -1.01391 D7 1.12912 0.00215 0.00000 0.00594 0.00601 1.13512 D8 -2.03698 0.00482 0.00000 0.01441 0.01440 -2.02259 D9 -2.97651 -0.00256 0.00000 -0.00734 -0.00729 -2.98380 D10 0.14057 0.00012 0.00000 0.00113 0.00110 0.14167 D11 -0.87302 -0.00247 0.00000 -0.00754 -0.00754 -0.88056 D12 2.24407 0.00021 0.00000 0.00093 0.00085 2.24492 D13 -3.06896 -0.00323 0.00000 -0.00821 -0.00820 -3.07717 D14 -0.94570 -0.00332 0.00000 -0.00877 -0.00878 -0.95448 D15 1.06891 -0.00455 0.00000 -0.01216 -0.01217 1.05674 D16 1.05128 0.00314 0.00000 0.00935 0.00938 1.06066 D17 -3.10864 0.00306 0.00000 0.00878 0.00880 -3.09984 D18 -1.09403 0.00183 0.00000 0.00540 0.00541 -1.08862 D19 -1.06145 0.00499 0.00000 0.01539 0.01539 -1.04606 D20 1.06181 0.00490 0.00000 0.01483 0.01481 1.07663 D21 3.07643 0.00367 0.00000 0.01144 0.01142 3.08785 D22 -3.08533 -0.00238 0.00000 -0.00781 -0.00793 -3.09327 D23 0.03260 -0.00047 0.00000 -0.00089 -0.00076 0.03183 D24 -3.05143 -0.00066 0.00000 -0.00177 -0.00173 -3.05316 D25 0.08466 0.00099 0.00000 0.00350 0.00346 0.08812 D26 1.09421 -0.00073 0.00000 -0.00164 -0.00159 1.09262 D27 -2.05289 0.00091 0.00000 0.00363 0.00361 -2.04929 D28 -0.90651 0.00162 0.00000 0.00443 0.00445 -0.90206 D29 2.22958 0.00326 0.00000 0.00969 0.00964 2.23922 D30 -3.09077 -0.00180 0.00000 -0.00574 -0.00580 -3.09657 D31 0.04330 -0.00090 0.00000 -0.00295 -0.00301 0.04029 D32 0.04548 -0.00031 0.00000 -0.00083 -0.00078 0.04470 D33 -3.10364 0.00059 0.00000 0.00196 0.00202 -3.10162 Item Value Threshold Converged? Maximum Force 0.134652 0.002500 NO RMS Force 0.030471 0.001667 NO Maximum Displacement 0.140702 0.010000 NO RMS Displacement 0.041312 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476596 0.000000 3 C 2.393506 1.486538 0.000000 4 O 2.885826 2.352633 1.232559 0.000000 5 C 2.480357 1.553537 2.586790 3.715403 0.000000 6 C 3.862650 2.614751 3.218262 4.327203 1.490222 7 O 4.830561 3.737230 4.346314 5.501015 2.350230 8 N 4.384008 2.937090 3.161200 4.038719 2.466806 9 O 3.341868 2.388744 1.286976 2.200856 2.818752 10 H 1.021052 2.030574 2.559219 2.580213 3.352608 11 H 1.020473 2.035677 3.272652 3.786165 2.636410 12 H 2.087590 1.099720 2.100026 2.590132 2.153405 13 H 2.665113 2.164817 3.490699 4.505276 1.095293 14 H 2.707935 2.161425 2.850025 4.038794 1.094309 15 H 5.367497 3.918765 4.022816 4.837695 3.358057 16 H 4.033799 2.571908 2.627586 3.289521 2.667644 17 H 4.107247 3.238410 1.910525 2.377361 3.751447 6 7 8 9 10 6 C 0.000000 7 O 1.235508 0.000000 8 N 1.336724 2.225136 0.000000 9 O 3.098966 4.019909 3.088277 0.000000 10 H 4.616616 5.678348 4.911360 3.696166 0.000000 11 H 4.033661 4.892198 4.674700 4.197915 1.634217 12 H 2.853805 4.029903 2.846309 3.129743 2.315388 13 H 2.087894 2.644386 3.124846 3.887764 3.566918 14 H 2.103443 2.594763 3.198614 2.752145 3.658624 15 H 2.011890 2.442272 0.984631 3.780397 5.885636 16 H 2.035718 3.121203 0.985932 2.840015 4.377303 17 H 3.896640 4.760555 3.695571 0.938650 4.314811 11 12 13 14 15 11 H 0.000000 12 H 2.334193 0.000000 13 H 2.383155 2.469863 0.000000 14 H 2.982096 3.049400 1.755768 0.000000 15 H 5.643180 3.786312 3.951436 3.997304 0.000000 16 H 4.412408 2.285469 3.361831 3.485892 1.697161 17 H 5.021912 3.886886 4.824191 3.643549 4.245971 16 17 16 H 0.000000 17 H 3.387003 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.654450 1.778457 0.066926 2 6 0 -0.720917 0.696255 -0.304143 3 6 0 -1.335365 -0.593343 0.107176 4 8 0 -2.376414 -0.970248 -0.434453 5 6 0 0.693937 1.003639 0.259048 6 6 0 1.807995 0.072242 -0.075817 7 8 0 2.914075 0.254943 0.443499 8 7 0 1.632878 -0.948763 -0.920632 9 8 0 -0.750391 -1.296760 1.012339 10 1 0 -2.532721 1.605205 -0.424165 11 1 0 -1.283739 2.652579 -0.307039 12 1 0 -0.642037 0.693021 -1.401025 13 1 0 0.997043 1.996150 -0.091257 14 1 0 0.621484 1.065183 1.349220 15 1 0 2.379078 -1.568156 -1.091031 16 1 0 0.772440 -1.101985 -1.376956 17 1 0 -1.132615 -2.126095 1.229526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6503956 1.1318417 0.9245861 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.3833433230 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.410005157 A.U. after 13 cycles Convg = 0.7478D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.046722383 RMS 0.010506941 Step number 2 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00752 0.01352 0.01363 0.02029 Eigenvalues --- 0.02114 0.03220 0.03221 0.03707 0.03967 Eigenvalues --- 0.04220 0.04836 0.05107 0.05396 0.07078 Eigenvalues --- 0.10448 0.13482 0.15698 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.17820 0.18869 0.22048 Eigenvalues --- 0.24657 0.25000 0.25000 0.26778 0.27126 Eigenvalues --- 0.34299 0.34341 0.34344 0.35632 0.37097 Eigenvalues --- 0.37607 0.43871 0.43942 0.61171 0.62584 Eigenvalues --- 0.70312 0.74897 0.87248 0.94305 1.00570 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.49743 -0.49743 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.11733745 RMS(Int)= 0.00277594 Iteration 2 RMS(Cart)= 0.00526651 RMS(Int)= 0.00004490 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00004467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79036 0.00169 0.00133 -0.00041 0.00091 2.79127 R2 1.92951 -0.00115 -0.00045 -0.00031 -0.00077 1.92874 R3 1.92842 -0.00110 -0.00048 -0.00022 -0.00070 1.92771 R4 2.80915 0.01986 0.00738 0.00812 0.01550 2.82465 R5 2.93576 -0.00620 -0.00155 -0.00580 -0.00735 2.92841 R6 2.07817 0.00327 0.00135 0.00133 0.00268 2.08085 R7 2.32920 -0.01385 0.00245 -0.00845 -0.00600 2.32320 R8 2.43203 0.04672 0.01410 0.00277 0.01687 2.44890 R9 2.81611 0.02081 0.00846 0.00728 0.01574 2.83185 R10 2.06980 0.00081 0.00028 0.00041 0.00070 2.07050 R11 2.06794 -0.00021 -0.00004 -0.00017 -0.00021 2.06774 R12 2.33477 -0.00775 0.00310 -0.00676 -0.00365 2.33112 R13 2.52604 0.02833 0.01250 -0.00076 0.01174 2.53778 R14 1.86068 0.02400 0.01193 -0.00099 0.01094 1.87162 R15 1.86314 0.02222 0.01208 -0.00228 0.00980 1.87295 R16 1.77379 0.03484 0.01401 -0.00010 0.01392 1.78771 A1 1.87401 0.00126 0.00051 0.00287 0.00338 1.87738 A2 1.88182 0.00147 0.00073 0.00278 0.00350 1.88532 A3 1.85622 -0.00005 -0.00001 0.00285 0.00281 1.85903 A4 1.88068 -0.00464 -0.00172 -0.01290 -0.01467 1.86601 A5 1.91736 -0.00163 -0.00068 -0.00405 -0.00488 1.91248 A6 1.87355 0.00617 0.00272 0.02224 0.02493 1.89848 A7 2.03508 0.00288 0.00089 -0.00363 -0.00287 2.03221 A8 1.87872 -0.00283 -0.00116 -0.00783 -0.00887 1.86985 A9 1.87218 0.00056 0.00020 0.00893 0.00907 1.88125 A10 2.08611 0.00577 -0.00202 0.01298 0.01085 2.09696 A11 2.07246 -0.01763 -0.00891 -0.00876 -0.01778 2.05468 A12 2.12450 0.01189 0.01095 -0.00385 0.00700 2.13150 A13 2.06658 0.00482 0.00183 0.00488 0.00670 2.07328 A14 1.89165 -0.00098 -0.00054 -0.00131 -0.00183 1.88983 A15 1.88807 0.00022 -0.00004 0.00447 0.00441 1.89248 A16 1.86252 -0.00242 -0.00071 -0.00608 -0.00678 1.85574 A17 1.88442 -0.00207 -0.00060 -0.00075 -0.00140 1.88302 A18 1.86082 0.00002 -0.00011 -0.00199 -0.00211 1.85871 A19 2.07418 0.00243 -0.00162 0.00697 0.00530 2.07947 A20 2.11937 -0.01161 -0.00599 -0.00559 -0.01164 2.10773 A21 2.08964 0.00918 0.00762 -0.00138 0.00619 2.09583 A22 2.08355 -0.00564 -0.00295 -0.00555 -0.00851 2.07504 A23 2.12415 0.00672 0.00365 0.00627 0.00992 2.13407 A24 2.07548 -0.00108 -0.00070 -0.00069 -0.00140 2.07408 A25 2.04942 -0.02646 -0.00926 -0.03828 -0.04754 2.00188 D1 -1.03924 0.00161 0.00057 0.01076 0.01144 -1.02780 D2 3.01009 0.00237 0.00116 0.02728 0.02844 3.03853 D3 0.97984 -0.00088 -0.00023 0.00643 0.00612 0.98596 D4 -3.03299 0.00033 -0.00002 0.00469 0.00477 -3.02823 D5 1.01633 0.00108 0.00057 0.02121 0.02177 1.03810 D6 -1.01391 -0.00216 -0.00082 0.00036 -0.00055 -1.01447 D7 1.13512 0.00184 0.00076 0.00934 0.01010 1.14522 D8 -2.02259 0.00405 0.00182 0.03520 0.03701 -1.98557 D9 -2.98380 -0.00205 -0.00092 -0.00927 -0.01016 -2.99396 D10 0.14167 0.00017 0.00014 0.01659 0.01676 0.15843 D11 -0.88056 -0.00158 -0.00095 -0.00608 -0.00706 -0.88762 D12 2.24492 0.00064 0.00011 0.01977 0.01985 2.26476 D13 -3.07717 -0.00235 -0.00104 0.12127 0.12024 -2.95692 D14 -0.95448 -0.00295 -0.00111 0.11551 0.11440 -0.84008 D15 1.05674 -0.00332 -0.00154 0.11482 0.11326 1.17000 D16 1.06066 0.00309 0.00119 0.14478 0.14598 1.20664 D17 -3.09984 0.00249 0.00111 0.13902 0.14013 -2.95971 D18 -1.08862 0.00212 0.00068 0.13833 0.13900 -0.94962 D19 -1.04606 0.00443 0.00195 0.15049 0.15245 -0.89361 D20 1.07663 0.00383 0.00187 0.14473 0.14660 1.22323 D21 3.08785 0.00346 0.00144 0.14404 0.14547 -3.04987 D22 -3.09327 -0.00250 -0.00100 -0.02233 -0.02333 -3.11660 D23 0.03183 -0.00031 -0.00010 0.00428 0.00418 0.03601 D24 -3.05316 -0.00049 -0.00022 0.00544 0.00523 -3.04793 D25 0.08812 0.00107 0.00044 0.02412 0.02455 0.11267 D26 1.09262 -0.00054 -0.00020 0.00883 0.00865 1.10127 D27 -2.04929 0.00102 0.00046 0.02751 0.02797 -2.02131 D28 -0.90206 0.00161 0.00056 0.01448 0.01504 -0.88701 D29 2.23922 0.00317 0.00122 0.03316 0.03437 2.27359 D30 -3.09657 -0.00174 -0.00073 -0.01666 -0.01740 -3.11397 D31 0.04029 -0.00095 -0.00038 -0.01079 -0.01118 0.02911 D32 0.04470 -0.00017 -0.00010 0.00219 0.00210 0.04681 D33 -3.10162 0.00062 0.00026 0.00806 0.00833 -3.09329 Item Value Threshold Converged? Maximum Force 0.046722 0.002500 NO RMS Force 0.010507 0.001667 NO Maximum Displacement 0.414625 0.010000 NO RMS Displacement 0.117440 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477079 0.000000 3 C 2.387622 1.494740 0.000000 4 O 2.889305 2.364612 1.229384 0.000000 5 C 2.473277 1.549649 2.588088 3.718264 0.000000 6 C 3.860987 2.623708 3.299862 4.394220 1.498552 7 O 4.830676 3.743857 4.404149 5.549724 2.359654 8 N 4.370893 2.942252 3.314965 4.167518 2.471412 9 O 3.317702 2.390799 1.295904 2.210243 2.805021 10 H 1.020647 2.033095 2.546045 2.577973 3.348891 11 H 1.020102 2.038296 3.271823 3.791153 2.641800 12 H 2.107424 1.101139 2.101565 2.600380 2.157890 13 H 2.605795 2.160314 3.487135 4.511721 1.095661 14 H 2.757123 2.161223 2.794799 3.992687 1.094199 15 H 5.360880 3.930097 4.190983 4.986326 3.367491 16 H 4.019409 2.582248 2.823890 3.458038 2.676872 17 H 4.069478 3.234011 1.897062 2.352236 3.747179 6 7 8 9 10 6 C 0.000000 7 O 1.233575 0.000000 8 N 1.342935 2.232913 0.000000 9 O 3.232613 4.112126 3.370026 0.000000 10 H 4.618896 5.681200 4.900958 3.670666 0.000000 11 H 4.005343 4.876299 4.602542 4.181402 1.635315 12 H 2.810479 4.001271 2.736715 3.135839 2.343332 13 H 2.090268 2.652631 3.116286 3.858249 3.532429 14 H 2.109569 2.599805 3.213656 2.626323 3.690672 15 H 2.017335 2.448389 0.990420 4.096352 5.881327 16 H 2.051144 3.135441 0.991120 3.170896 4.364504 17 H 4.055330 4.886770 4.023306 0.946013 4.265821 11 12 13 14 15 11 H 0.000000 12 H 2.360021 0.000000 13 H 2.338549 2.531824 0.000000 14 H 3.072233 3.053914 1.754594 0.000000 15 H 5.569664 3.679687 3.945732 4.017902 0.000000 16 H 4.328024 2.145008 3.354838 3.508718 1.705910 17 H 4.994095 3.884251 4.803783 3.527314 4.635081 16 17 16 H 0.000000 17 H 3.761299 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.589789 1.799624 -0.029502 2 6 0 0.686752 0.678562 0.301414 3 6 0 1.392451 -0.579009 -0.091973 4 8 0 2.420331 -0.918376 0.490846 5 6 0 -0.700968 0.921758 -0.343956 6 6 0 -1.845712 0.039544 0.052171 7 8 0 -2.927005 0.161169 -0.528967 8 7 0 -1.710288 -0.858991 1.040993 9 8 0 0.889293 -1.274184 -1.063019 10 1 0 2.457756 1.659325 0.488832 11 1 0 1.172442 2.657930 0.330690 12 1 0 0.548717 0.645119 1.393355 13 1 0 -1.010293 1.948103 -0.117226 14 1 0 -0.591968 0.863087 -1.431130 15 1 0 -2.477517 -1.444215 1.264163 16 1 0 -0.869255 -0.956086 1.556314 17 1 0 1.357523 -2.071688 -1.262243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6385134 1.0803457 0.9173692 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.2866826611 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.415938111 A.U. after 16 cycles Convg = 0.2154D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038942278 RMS 0.008367383 Step number 3 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.84D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00458 0.00748 0.01355 0.01449 0.02068 Eigenvalues --- 0.02351 0.03202 0.03225 0.03717 0.03947 Eigenvalues --- 0.04395 0.04676 0.04826 0.05392 0.07049 Eigenvalues --- 0.10398 0.12443 0.13958 0.16000 0.16000 Eigenvalues --- 0.16007 0.16031 0.18442 0.18682 0.22554 Eigenvalues --- 0.23059 0.24997 0.25179 0.26553 0.26978 Eigenvalues --- 0.34203 0.34317 0.34344 0.35317 0.35881 Eigenvalues --- 0.37667 0.43868 0.43939 0.55318 0.61232 Eigenvalues --- 0.66492 0.74139 0.86142 0.94308 1.00946 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.40403 0.08267 -0.48670 Cosine: 0.945 > 0.840 Length: 0.599 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08353249 RMS(Int)= 0.00328219 Iteration 2 RMS(Cart)= 0.00575867 RMS(Int)= 0.00055618 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00055609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055609 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79127 0.00037 0.00547 -0.00494 0.00053 2.79180 R2 1.92874 -0.00083 -0.00205 -0.00089 -0.00294 1.92581 R3 1.92771 -0.00081 -0.00215 -0.00060 -0.00274 1.92497 R4 2.82465 0.01523 0.03464 0.02722 0.06186 2.88651 R5 2.92841 -0.00587 -0.00893 -0.02518 -0.03412 2.89430 R6 2.08085 0.00263 0.00627 0.00490 0.01117 2.09202 R7 2.32320 -0.01262 0.00700 -0.03210 -0.02511 2.29809 R8 2.44890 0.03894 0.06107 0.01267 0.07374 2.52264 R9 2.83185 0.01481 0.03892 0.02022 0.05914 2.89099 R10 2.07050 0.00074 0.00137 0.00184 0.00322 2.07372 R11 2.06774 -0.00060 -0.00025 -0.00222 -0.00247 2.06527 R12 2.33112 -0.00773 0.01047 -0.02604 -0.01557 2.31555 R13 2.53778 0.02224 0.05283 -0.00288 0.04995 2.58773 R14 1.87162 0.01827 0.05032 -0.00484 0.04547 1.91710 R15 1.87295 0.01692 0.05045 -0.00927 0.04117 1.91412 R16 1.78771 0.02759 0.05954 -0.00017 0.05937 1.84708 A1 1.87738 0.00125 0.00333 0.01302 0.01614 1.89352 A2 1.88532 0.00149 0.00422 0.01325 0.01726 1.90258 A3 1.85903 -0.00019 0.00109 0.01044 0.01108 1.87011 A4 1.86601 -0.00165 -0.01256 -0.02801 -0.04114 1.82487 A5 1.91248 -0.00048 -0.00460 -0.00347 -0.01067 1.90180 A6 1.89848 0.00359 0.02055 0.06695 0.08635 1.98484 A7 2.03221 -0.00053 0.00225 -0.03083 -0.02971 2.00251 A8 1.86985 -0.00220 -0.00803 -0.03701 -0.04330 1.82655 A9 1.88125 0.00159 0.00444 0.03917 0.04175 1.92300 A10 2.09696 0.00484 -0.00341 0.04682 0.04329 2.14025 A11 2.05468 -0.01420 -0.04147 -0.03304 -0.07464 1.98004 A12 2.13150 0.00936 0.04497 -0.01379 0.03104 2.16254 A13 2.07328 0.00015 0.00977 -0.00548 0.00428 2.07756 A14 1.88983 -0.00025 -0.00281 0.00457 0.00179 1.89161 A15 1.89248 0.00217 0.00161 0.02340 0.02502 1.91750 A16 1.85574 0.00031 -0.00545 0.00320 -0.00229 1.85345 A17 1.88302 -0.00193 -0.00288 -0.02054 -0.02356 1.85946 A18 1.85871 -0.00058 -0.00126 -0.00597 -0.00742 1.85129 A19 2.07947 0.00277 -0.00411 0.02900 0.02485 2.10433 A20 2.10773 -0.01111 -0.02776 -0.02993 -0.05773 2.05000 A21 2.09583 0.00834 0.03181 0.00108 0.03285 2.12868 A22 2.07504 -0.00427 -0.01478 -0.01826 -0.03307 2.04197 A23 2.13407 0.00497 0.01807 0.01958 0.03762 2.17169 A24 2.07408 -0.00071 -0.00328 -0.00132 -0.00462 2.06945 A25 2.00188 -0.02031 -0.05483 -0.13089 -0.18571 1.81617 D1 -1.02780 0.00078 0.00682 0.04971 0.05758 -0.97022 D2 3.03853 0.00286 0.01596 0.10922 0.12563 -3.11903 D3 0.98596 -0.00087 0.00158 0.02525 0.02570 1.01166 D4 -3.02823 -0.00037 0.00186 0.02442 0.02708 -3.00115 D5 1.03810 0.00171 0.01100 0.08393 0.09513 1.13323 D6 -1.01447 -0.00201 -0.00338 -0.00004 -0.00480 -1.01927 D7 1.14522 0.00132 0.00701 0.02627 0.03319 1.17842 D8 -1.98557 0.00163 0.02196 0.02861 0.05026 -1.93531 D9 -2.99396 -0.00097 -0.00765 -0.02140 -0.02869 -3.02265 D10 0.15843 -0.00065 0.00730 -0.01906 -0.01162 0.14681 D11 -0.88762 -0.00093 -0.00652 -0.01904 -0.02551 -0.91313 D12 2.26476 -0.00061 0.00843 -0.01670 -0.00844 2.25633 D13 -2.95692 -0.00310 0.04459 -0.20007 -0.15549 -3.11241 D14 -0.84008 -0.00279 0.04195 -0.19585 -0.15396 -0.99404 D15 1.17000 -0.00247 0.03984 -0.18827 -0.14850 1.02150 D16 1.20664 -0.00015 0.06354 -0.13783 -0.07448 1.13216 D17 -2.95971 0.00017 0.06090 -0.13361 -0.07296 -3.03266 D18 -0.94962 0.00049 0.05879 -0.12603 -0.06750 -1.01712 D19 -0.89361 0.00185 0.06908 -0.09925 -0.02986 -0.92347 D20 1.22323 0.00216 0.06644 -0.09503 -0.02833 1.19490 D21 -3.04987 0.00248 0.06433 -0.08745 -0.02287 -3.07274 D22 -3.11660 -0.00136 -0.01329 -0.03533 -0.04895 3.11764 D23 0.03601 -0.00101 0.00132 -0.03334 -0.03170 0.00432 D24 -3.04793 -0.00025 0.00127 0.01487 0.01627 -3.03166 D25 0.11267 -0.00028 0.01160 0.00552 0.01704 0.12971 D26 1.10127 -0.00028 0.00272 0.00990 0.01282 1.11409 D27 -2.02131 -0.00031 0.01306 0.00055 0.01359 -2.00772 D28 -0.88701 0.00114 0.00824 0.02474 0.03297 -0.85404 D29 2.27359 0.00110 0.01858 0.01538 0.03375 2.30734 D30 -3.11397 -0.00080 -0.00985 -0.02206 -0.03207 3.13715 D31 0.02911 -0.00049 -0.00598 -0.01388 -0.02001 0.00910 D32 0.04681 -0.00077 0.00047 -0.03180 -0.03118 0.01563 D33 -3.09329 -0.00046 0.00435 -0.02362 -0.01912 -3.11241 Item Value Threshold Converged? Maximum Force 0.038942 0.002500 NO RMS Force 0.008367 0.001667 NO Maximum Displacement 0.253729 0.010000 NO RMS Displacement 0.084591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477358 0.000000 3 C 2.377010 1.527475 0.000000 4 O 2.915316 2.411461 1.216097 0.000000 5 C 2.449309 1.531596 2.576190 3.713280 0.000000 6 C 3.881114 2.638310 3.259533 4.366672 1.529848 7 O 4.846322 3.755518 4.358139 5.506489 2.397630 8 N 4.361977 2.911929 3.200536 4.063816 2.479401 9 O 3.270785 2.395400 1.334923 2.252111 2.711408 10 H 1.019093 2.043558 2.505379 2.584061 3.333694 11 H 1.018650 2.049544 3.277607 3.819996 2.676800 12 H 2.173502 1.107049 2.101018 2.631047 2.177420 13 H 2.647415 2.147089 3.495088 4.536072 1.097365 14 H 2.681075 2.162812 2.818476 4.001755 1.092892 15 H 5.375668 3.924896 4.095725 4.891083 3.397308 16 H 4.017448 2.556133 2.703281 3.345275 2.698411 17 H 3.965526 3.205067 1.836110 2.251542 3.683713 6 7 8 9 10 6 C 0.000000 7 O 1.225337 0.000000 8 N 1.369369 2.270066 0.000000 9 O 3.057011 3.915262 3.161489 0.000000 10 H 4.655081 5.707231 4.909251 3.614860 0.000000 11 H 4.116047 4.992244 4.690381 4.152035 1.639633 12 H 2.871731 4.058114 2.740363 3.126880 2.442612 13 H 2.116863 2.700029 3.123829 3.785597 3.588299 14 H 2.118197 2.613509 3.224423 2.573690 3.609710 15 H 2.040970 2.482315 1.014484 3.898570 5.914117 16 H 2.114133 3.197946 1.012908 3.009624 4.378416 17 H 3.931807 4.752821 3.838664 0.977431 4.115478 11 12 13 14 15 11 H 0.000000 12 H 2.452504 0.000000 13 H 2.439766 2.544639 0.000000 14 H 3.032842 3.080227 1.750038 0.000000 15 H 5.685976 3.702114 3.969713 4.051812 0.000000 16 H 4.411831 2.139370 3.373777 3.535977 1.742994 17 H 4.914936 3.830593 4.754238 3.518217 4.459314 16 17 16 H 0.000000 17 H 3.586757 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.664555 1.748989 -0.041700 2 6 0 0.709442 0.700419 0.371634 3 6 0 1.352203 -0.606964 -0.087481 4 8 0 2.375227 -1.042914 0.404720 5 6 0 -0.656817 0.997076 -0.253760 6 6 0 -1.833029 0.069670 0.057496 7 8 0 -2.906966 0.211516 -0.515207 8 7 0 -1.640776 -0.896419 1.008750 9 8 0 0.701105 -1.194184 -1.094092 10 1 0 2.575680 1.532981 0.360473 11 1 0 1.367450 2.641338 0.349566 12 1 0 0.612070 0.594283 1.469273 13 1 0 -0.968873 2.002116 0.057248 14 1 0 -0.567331 1.031411 -1.342440 15 1 0 -2.426519 -1.504926 1.212475 16 1 0 -0.777951 -1.031131 1.521944 17 1 0 1.233298 -1.990622 -1.288587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6354450 1.1124897 0.9341736 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.8929043433 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.423809874 A.U. after 13 cycles Convg = 0.6310D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010901014 RMS 0.002685393 Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.96D-01 RLast= 4.72D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00454 0.00753 0.01355 0.01412 0.02064 Eigenvalues --- 0.02304 0.03213 0.03227 0.03692 0.03946 Eigenvalues --- 0.04540 0.04824 0.05064 0.05312 0.07132 Eigenvalues --- 0.10598 0.13690 0.15694 0.16000 0.16001 Eigenvalues --- 0.16018 0.16619 0.17524 0.18060 0.22285 Eigenvalues --- 0.24547 0.25069 0.25119 0.26669 0.28096 Eigenvalues --- 0.33760 0.34309 0.34350 0.34524 0.35854 Eigenvalues --- 0.37698 0.43871 0.43944 0.57859 0.61330 Eigenvalues --- 0.66211 0.74068 0.85999 0.94363 1.01397 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.84896 0.15104 Cosine: 0.944 > 0.500 Length: 1.059 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.10957784 RMS(Int)= 0.00202457 Iteration 2 RMS(Cart)= 0.00414431 RMS(Int)= 0.00005726 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00005720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005720 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79180 -0.00319 -0.00008 -0.00854 -0.00862 2.78318 R2 1.92581 0.00026 0.00044 -0.00007 0.00038 1.92618 R3 1.92497 0.00041 0.00041 0.00026 0.00067 1.92564 R4 2.88651 0.00484 -0.00934 0.02447 0.01513 2.90164 R5 2.89430 0.00040 0.00515 -0.00730 -0.00215 2.89214 R6 2.09202 -0.00065 -0.00169 0.00085 -0.00084 2.09118 R7 2.29809 -0.00446 0.00379 -0.01008 -0.00628 2.29181 R8 2.52264 0.01090 -0.01114 0.02660 0.01547 2.53811 R9 2.89099 0.00162 -0.00893 0.01538 0.00645 2.89745 R10 2.07372 0.00048 -0.00049 0.00203 0.00155 2.07527 R11 2.06527 -0.00008 0.00037 -0.00116 -0.00078 2.06448 R12 2.31555 -0.00668 0.00235 -0.01011 -0.00776 2.30779 R13 2.58773 -0.00122 -0.00754 0.00907 0.00152 2.58925 R14 1.91710 -0.00353 -0.00687 0.00438 -0.00248 1.91461 R15 1.91412 -0.00516 -0.00622 0.00115 -0.00507 1.90905 R16 1.84708 0.00101 -0.00897 0.01375 0.00478 1.85186 A1 1.89352 0.00042 -0.00244 0.00650 0.00408 1.89760 A2 1.90258 0.00097 -0.00261 0.00992 0.00734 1.90992 A3 1.87011 -0.00069 -0.00167 -0.00153 -0.00316 1.86695 A4 1.82487 -0.00103 0.00621 -0.00329 0.00298 1.82786 A5 1.90180 0.00113 0.00161 0.00348 0.00534 1.90715 A6 1.98484 -0.00178 -0.01304 -0.01552 -0.02843 1.95641 A7 2.00251 0.00141 0.00449 0.00561 0.01019 2.01269 A8 1.82655 0.00152 0.00654 0.01063 0.01696 1.84350 A9 1.92300 -0.00125 -0.00631 -0.00130 -0.00753 1.91547 A10 2.14025 -0.00069 -0.00654 0.00699 0.00044 2.14068 A11 1.98004 0.00700 0.01127 0.00738 0.01864 1.99868 A12 2.16254 -0.00632 -0.00469 -0.01413 -0.01884 2.14370 A13 2.07756 0.00330 -0.00065 0.00960 0.00894 2.08650 A14 1.89161 0.00020 -0.00027 0.00273 0.00248 1.89409 A15 1.91750 -0.00240 -0.00378 -0.00290 -0.00671 1.91079 A16 1.85345 -0.00235 0.00035 -0.00937 -0.00901 1.84444 A17 1.85946 0.00059 0.00356 0.00203 0.00561 1.86506 A18 1.85129 0.00044 0.00112 -0.00371 -0.00256 1.84874 A19 2.10433 -0.00097 -0.00375 0.00278 -0.00098 2.10335 A20 2.05000 0.00376 0.00872 -0.00241 0.00631 2.05631 A21 2.12868 -0.00279 -0.00496 -0.00046 -0.00542 2.12326 A22 2.04197 0.00079 0.00499 -0.00296 0.00204 2.04401 A23 2.17169 -0.00007 -0.00568 0.00771 0.00204 2.17372 A24 2.06945 -0.00072 0.00070 -0.00479 -0.00408 2.06537 A25 1.81617 0.00956 0.02805 0.01217 0.04022 1.85638 D1 -0.97022 0.00027 -0.00870 0.00263 -0.00618 -0.97640 D2 -3.11903 -0.00140 -0.01897 -0.00397 -0.02297 3.14119 D3 1.01166 0.00062 -0.00388 0.00597 0.00220 1.01386 D4 -3.00115 0.00032 -0.00409 -0.00453 -0.00871 -3.00986 D5 1.13323 -0.00134 -0.01437 -0.01113 -0.02550 1.10773 D6 -1.01927 0.00068 0.00073 -0.00119 -0.00033 -1.01960 D7 1.17842 -0.00074 -0.00501 0.01744 0.01247 1.19088 D8 -1.93531 -0.00053 -0.00759 0.00828 0.00068 -1.93463 D9 -3.02265 0.00073 0.00433 0.02264 0.02692 -2.99573 D10 0.14681 0.00095 0.00175 0.01348 0.01513 0.16194 D11 -0.91313 0.00105 0.00385 0.03164 0.03558 -0.87755 D12 2.25633 0.00126 0.00127 0.02248 0.02379 2.28012 D13 -3.11241 0.00221 0.02348 0.10723 0.13072 -2.98169 D14 -0.99404 0.00160 0.02325 0.10385 0.12713 -0.86691 D15 1.02150 0.00093 0.02243 0.09939 0.12184 1.14334 D16 1.13216 0.00187 0.01125 0.10551 0.11676 1.24891 D17 -3.03266 0.00126 0.01102 0.10213 0.11316 -2.91950 D18 -1.01712 0.00059 0.01019 0.09767 0.10788 -0.90924 D19 -0.92347 -0.00011 0.00451 0.08912 0.09359 -0.82988 D20 1.19490 -0.00073 0.00428 0.08574 0.09000 1.28490 D21 -3.07274 -0.00139 0.00345 0.08127 0.08471 -2.98803 D22 3.11764 -0.00046 0.00739 -0.01394 -0.00662 3.11102 D23 0.00432 -0.00035 0.00479 -0.02364 -0.01878 -0.01447 D24 -3.03166 0.00076 -0.00246 0.03637 0.03388 -2.99779 D25 0.12971 0.00133 -0.00257 0.04135 0.03875 0.16846 D26 1.11409 0.00018 -0.00194 0.03391 0.03197 1.14605 D27 -2.00772 0.00074 -0.00205 0.03889 0.03683 -1.97089 D28 -0.85404 0.00047 -0.00498 0.04137 0.03642 -0.81762 D29 2.30734 0.00103 -0.00510 0.04635 0.04129 2.34863 D30 3.13715 -0.00041 0.00484 -0.01395 -0.00910 3.12804 D31 0.00910 -0.00031 0.00302 -0.01126 -0.00823 0.00087 D32 0.01563 0.00013 0.00471 -0.00894 -0.00423 0.01140 D33 -3.11241 0.00024 0.00289 -0.00625 -0.00336 -3.11577 Item Value Threshold Converged? Maximum Force 0.010901 0.002500 NO RMS Force 0.002685 0.001667 NO Maximum Displacement 0.383165 0.010000 NO RMS Displacement 0.109615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472794 0.000000 3 C 2.382584 1.535480 0.000000 4 O 2.927153 2.416184 1.212771 0.000000 5 C 2.449345 1.530457 2.590361 3.720489 0.000000 6 C 3.880880 2.647194 3.346187 4.429794 1.533262 7 O 4.845464 3.756210 4.412464 5.544872 2.396609 8 N 4.362766 2.937639 3.376004 4.207176 2.487774 9 O 3.293687 2.423455 1.343107 2.245154 2.760071 10 H 1.019292 2.042527 2.515823 2.604788 3.334952 11 H 1.019005 2.050852 3.287498 3.835805 2.671763 12 H 2.149354 1.106604 2.120750 2.641414 2.170571 13 H 2.595872 2.148535 3.501665 4.540722 1.098184 14 H 2.734032 2.156607 2.782198 3.972589 1.092477 15 H 5.375164 3.949081 4.277131 5.048385 3.404017 16 H 4.020981 2.593576 2.925049 3.535138 2.709682 17 H 4.004621 3.248513 1.872393 2.278008 3.736150 6 7 8 9 10 6 C 0.000000 7 O 1.221232 0.000000 8 N 1.370174 2.263852 0.000000 9 O 3.233416 4.043037 3.463598 0.000000 10 H 4.658263 5.708391 4.916749 3.637648 0.000000 11 H 4.075211 4.960696 4.621717 4.179130 1.638162 12 H 2.840209 4.033562 2.687894 3.168863 2.418367 13 H 2.113521 2.703891 3.111712 3.815240 3.547513 14 H 2.125102 2.607131 3.246163 2.533279 3.653663 15 H 2.041872 2.476665 1.013169 4.219484 5.921141 16 H 2.113706 3.190475 1.010227 3.340542 4.390135 17 H 4.116191 4.888985 4.175616 0.979962 4.160307 11 12 13 14 15 11 H 0.000000 12 H 2.430376 0.000000 13 H 2.384467 2.575745 0.000000 14 H 3.101237 3.068003 1.748678 0.000000 15 H 5.608718 3.650853 3.955796 4.071589 0.000000 16 H 4.338200 2.074790 3.360610 3.564865 1.737445 17 H 4.956251 3.892713 4.788564 3.480150 4.834572 16 17 16 H 0.000000 17 H 3.966716 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.593896 1.787137 -0.035826 2 6 0 0.676286 0.696327 0.334645 3 6 0 1.414971 -0.588517 -0.066875 4 8 0 2.417867 -0.970448 0.498052 5 6 0 -0.673726 0.916862 -0.351747 6 6 0 -1.870298 0.039066 0.033717 7 8 0 -2.911126 0.095377 -0.602611 8 7 0 -1.737955 -0.779062 1.124830 9 8 0 0.870702 -1.242744 -1.105959 10 1 0 2.489426 1.632352 0.425719 11 1 0 1.227954 2.671481 0.314020 12 1 0 0.532180 0.627473 1.429664 13 1 0 -0.993370 1.951406 -0.168573 14 1 0 -0.551141 0.828115 -1.433691 15 1 0 -2.539219 -1.345463 1.377170 16 1 0 -0.906235 -0.844109 1.694542 17 1 0 1.445878 -2.017680 -1.276170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5889685 1.0622968 0.9198987 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.1848937167 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.424581982 A.U. after 13 cycles Convg = 0.8286D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003148154 RMS 0.000919059 Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.34D-01 RLast= 3.58D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00557 0.00753 0.01329 0.01415 0.02058 Eigenvalues --- 0.02274 0.03207 0.03227 0.03665 0.03935 Eigenvalues --- 0.04479 0.04743 0.05167 0.05339 0.07141 Eigenvalues --- 0.10670 0.13826 0.15805 0.15999 0.16001 Eigenvalues --- 0.16026 0.16405 0.17768 0.18349 0.22617 Eigenvalues --- 0.24574 0.25079 0.25172 0.26690 0.29504 Eigenvalues --- 0.34298 0.34320 0.34345 0.35066 0.36311 Eigenvalues --- 0.37795 0.43873 0.43952 0.58380 0.61348 Eigenvalues --- 0.64555 0.73735 0.82727 0.94270 1.00787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.84659 0.14816 -0.11075 0.12230 -0.00630 Cosine: 0.915 > 0.670 Length: 1.071 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03172314 RMS(Int)= 0.00024483 Iteration 2 RMS(Cart)= 0.00040483 RMS(Int)= 0.00003848 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003848 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78318 -0.00054 0.00128 -0.00282 -0.00154 2.78164 R2 1.92618 -0.00006 0.00002 -0.00011 -0.00009 1.92609 R3 1.92564 -0.00015 -0.00003 -0.00021 -0.00024 1.92540 R4 2.90164 -0.00248 -0.00408 -0.00028 -0.00436 2.89728 R5 2.89214 0.00036 0.00128 0.00077 0.00206 2.89420 R6 2.09118 -0.00052 -0.00017 -0.00131 -0.00149 2.08969 R7 2.29181 0.00016 0.00191 -0.00157 0.00034 2.29215 R8 2.53811 0.00276 -0.00401 0.00705 0.00303 2.54114 R9 2.89745 -0.00146 -0.00271 0.00050 -0.00221 2.89524 R10 2.07527 -0.00001 -0.00032 0.00037 0.00005 2.07532 R11 2.06448 0.00007 0.00016 0.00021 0.00037 2.06485 R12 2.30779 -0.00043 0.00185 -0.00233 -0.00048 2.30731 R13 2.58925 -0.00173 -0.00123 -0.00088 -0.00212 2.58714 R14 1.91461 -0.00242 -0.00053 -0.00302 -0.00355 1.91106 R15 1.90905 -0.00240 0.00003 -0.00377 -0.00374 1.90531 R16 1.85186 -0.00315 -0.00196 -0.00141 -0.00337 1.84849 A1 1.89760 0.00018 -0.00108 0.00198 0.00092 1.89852 A2 1.90992 -0.00023 -0.00159 0.00055 -0.00102 1.90890 A3 1.86695 0.00005 0.00010 -0.00002 0.00012 1.86706 A4 1.82786 0.00097 0.00137 0.00159 0.00301 1.83087 A5 1.90715 0.00023 -0.00023 0.00318 0.00309 1.91024 A6 1.95641 -0.00031 0.00115 -0.00174 -0.00054 1.95586 A7 2.01269 -0.00118 -0.00103 -0.00111 -0.00206 2.01063 A8 1.84350 -0.00050 -0.00140 -0.00469 -0.00619 1.83731 A9 1.91547 0.00074 -0.00011 0.00237 0.00235 1.91782 A10 2.14068 -0.00041 -0.00165 -0.00091 -0.00264 2.13804 A11 1.99868 -0.00187 -0.00085 -0.00312 -0.00405 1.99463 A12 2.14370 0.00228 0.00246 0.00363 0.00601 2.14971 A13 2.08650 -0.00123 -0.00208 0.00129 -0.00078 2.08572 A14 1.89409 -0.00000 -0.00020 -0.00013 -0.00034 1.89375 A15 1.91079 0.00085 0.00038 0.00038 0.00077 1.91156 A16 1.84444 0.00087 0.00215 -0.00092 0.00122 1.84567 A17 1.86506 -0.00025 -0.00060 -0.00084 -0.00142 1.86364 A18 1.84874 -0.00014 0.00067 0.00006 0.00074 1.84948 A19 2.10335 -0.00004 -0.00068 -0.00082 -0.00149 2.10186 A20 2.05631 -0.00035 0.00039 0.00092 0.00131 2.05761 A21 2.12326 0.00040 0.00032 -0.00034 -0.00001 2.12324 A22 2.04401 0.00045 0.00070 0.00186 0.00256 2.04657 A23 2.17372 -0.00064 -0.00148 -0.00146 -0.00294 2.17078 A24 2.06537 0.00019 0.00078 -0.00038 0.00041 2.06577 A25 1.85638 -0.00008 -0.00014 0.00486 0.00472 1.86111 D1 -0.97640 -0.00020 -0.00065 -0.00380 -0.00452 -0.98092 D2 3.14119 0.00051 -0.00038 -0.00519 -0.00559 3.13559 D3 1.01386 -0.00038 -0.00119 -0.00924 -0.01037 1.00349 D4 -3.00986 -0.00023 0.00064 -0.00520 -0.00461 -3.01447 D5 1.10773 0.00048 0.00092 -0.00659 -0.00568 1.10205 D6 -1.01960 -0.00041 0.00010 -0.01064 -0.01046 -1.03006 D7 1.19088 -0.00043 -0.00322 -0.01289 -0.01607 1.17481 D8 -1.93463 -0.00014 -0.00457 0.01432 0.00973 -1.92490 D9 -2.99573 -0.00015 -0.00285 -0.00845 -0.01130 -3.00702 D10 0.16194 0.00014 -0.00420 0.01876 0.01451 0.17645 D11 -0.87755 -0.00031 -0.00455 -0.00954 -0.01405 -0.89160 D12 2.28012 -0.00001 -0.00590 0.01768 0.01176 2.29188 D13 -2.98169 -0.00058 -0.03324 -0.01768 -0.05093 -3.03262 D14 -0.86691 -0.00031 -0.03202 -0.01810 -0.05013 -0.91704 D15 1.14334 -0.00002 -0.03113 -0.01789 -0.04901 1.09433 D16 1.24891 -0.00122 -0.03440 -0.02128 -0.05567 1.19324 D17 -2.91950 -0.00095 -0.03318 -0.02170 -0.05487 -2.97437 D18 -0.90924 -0.00066 -0.03229 -0.02149 -0.05376 -0.96300 D19 -0.82988 -0.00033 -0.03179 -0.01621 -0.04801 -0.87789 D20 1.28490 -0.00005 -0.03057 -0.01663 -0.04721 1.23769 D21 -2.98803 0.00023 -0.02968 -0.01642 -0.04610 -3.03413 D22 3.11102 -0.00021 0.00393 -0.01837 -0.01451 3.09651 D23 -0.01447 0.00012 0.00256 0.00895 0.01158 -0.00289 D24 -2.99779 0.00006 -0.00590 0.01726 0.01137 -2.98642 D25 0.16846 -0.00006 -0.00886 0.02796 0.01911 0.18756 D26 1.14605 0.00019 -0.00599 0.01732 0.01133 1.15738 D27 -1.97089 0.00007 -0.00894 0.02802 0.01906 -1.95182 D28 -0.81762 0.00007 -0.00748 0.01802 0.01055 -0.80706 D29 2.34863 -0.00005 -0.01044 0.02872 0.01829 2.36692 D30 3.12804 0.00002 0.00355 -0.00873 -0.00518 3.12286 D31 0.00087 -0.00014 0.00265 -0.01001 -0.00737 -0.00650 D32 0.01140 -0.00010 0.00056 0.00211 0.00268 0.01408 D33 -3.11577 -0.00025 -0.00034 0.00083 0.00049 -3.11528 Item Value Threshold Converged? Maximum Force 0.003148 0.002500 NO RMS Force 0.000919 0.001667 YES Maximum Displacement 0.100116 0.010000 NO RMS Displacement 0.031717 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471979 0.000000 3 C 2.382857 1.533172 0.000000 4 O 2.918647 2.412531 1.212953 0.000000 5 C 2.452270 1.531546 2.587637 3.718224 0.000000 6 C 3.884748 2.646522 3.312938 4.405923 1.532094 7 O 4.846564 3.754386 4.381810 5.521478 2.394344 8 N 4.370996 2.939018 3.329151 4.173718 2.486788 9 O 3.287833 2.419633 1.344712 2.250396 2.752582 10 H 1.019244 2.042411 2.520080 2.598504 3.337682 11 H 1.018878 2.049337 3.286762 3.829264 2.671545 12 H 2.147647 1.105817 2.113409 2.635292 2.172660 13 H 2.621202 2.149254 3.503389 4.539614 1.098210 14 H 2.715312 2.158273 2.802404 3.987673 1.092672 15 H 5.381665 3.948369 4.224385 5.007932 3.401951 16 H 4.029615 2.593806 2.874910 3.499476 2.705902 17 H 3.997781 3.245700 1.875667 2.289674 3.727563 6 7 8 9 10 6 C 0.000000 7 O 1.220978 0.000000 8 N 1.369053 2.262631 0.000000 9 O 3.178117 3.988908 3.391719 0.000000 10 H 4.660725 5.708506 4.923424 3.637714 0.000000 11 H 4.092203 4.973774 4.649691 4.171242 1.638093 12 H 2.859182 4.049958 2.718150 3.165306 2.413874 13 H 2.113467 2.706814 3.104285 3.816541 3.565554 14 H 2.123153 2.599989 3.249292 2.559719 3.642202 15 H 2.040905 2.477004 1.011289 4.137411 5.925766 16 H 2.109416 3.186463 1.008247 3.272735 4.397968 17 H 4.057956 4.827755 4.098495 0.978177 4.161137 11 12 13 14 15 11 H 0.000000 12 H 2.431467 0.000000 13 H 2.404704 2.558912 0.000000 14 H 3.067808 3.071994 1.749345 0.000000 15 H 5.638130 3.679781 3.948004 4.073446 0.000000 16 H 4.366857 2.107198 3.347666 3.567386 1.734341 17 H 4.948235 3.892059 4.788736 3.502264 4.741662 16 17 16 H 0.000000 17 H 3.895422 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.626285 1.768813 -0.041460 2 6 0 0.690877 0.699344 0.343210 3 6 0 1.389506 -0.602107 -0.067593 4 8 0 2.400593 -0.997799 0.473136 5 6 0 -0.667579 0.947406 -0.319130 6 6 0 -1.856782 0.050386 0.039290 7 8 0 -2.899721 0.124963 -0.591189 8 7 0 -1.720309 -0.798851 1.104408 9 8 0 0.814965 -1.234188 -1.106163 10 1 0 2.524285 1.596967 0.409011 11 1 0 1.282773 2.661073 0.310652 12 1 0 0.567497 0.630030 1.439934 13 1 0 -0.986614 1.972268 -0.086882 14 1 0 -0.557240 0.905826 -1.405422 15 1 0 -2.516832 -1.374533 1.342837 16 1 0 -0.886960 -0.877796 1.666422 17 1 0 1.368427 -2.017554 -1.298118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5938975 1.0764437 0.9255508 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.1112548094 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.424789153 A.U. after 12 cycles Convg = 0.5209D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001567501 RMS 0.000447778 Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.63D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00382 0.00750 0.01212 0.01428 0.02185 Eigenvalues --- 0.03044 0.03205 0.03223 0.03654 0.03934 Eigenvalues --- 0.04479 0.04822 0.05130 0.05309 0.07390 Eigenvalues --- 0.10677 0.13864 0.15677 0.15975 0.16004 Eigenvalues --- 0.16008 0.16734 0.17695 0.18323 0.22393 Eigenvalues --- 0.24776 0.25061 0.25769 0.26818 0.28399 Eigenvalues --- 0.33917 0.34311 0.34349 0.34633 0.35460 Eigenvalues --- 0.37837 0.43868 0.43943 0.57911 0.61341 Eigenvalues --- 0.63569 0.73421 0.76220 0.94742 1.00539 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90827 0.12147 0.02591 -0.22891 0.16379 DIIS coeff's: 0.00947 Cosine: 0.822 > 0.500 Length: 0.882 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02200058 RMS(Int)= 0.00018255 Iteration 2 RMS(Cart)= 0.00031835 RMS(Int)= 0.00002873 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002873 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78164 -0.00042 -0.00034 -0.00227 -0.00261 2.77902 R2 1.92609 -0.00010 0.00002 -0.00031 -0.00029 1.92580 R3 1.92540 -0.00004 0.00005 -0.00027 -0.00022 1.92518 R4 2.89728 -0.00078 0.00105 -0.00267 -0.00161 2.89567 R5 2.89420 -0.00051 -0.00076 -0.00030 -0.00107 2.89314 R6 2.08969 0.00017 0.00017 -0.00043 -0.00027 2.08942 R7 2.29215 -0.00057 -0.00076 -0.00045 -0.00121 2.29094 R8 2.54114 0.00126 0.00031 0.00547 0.00578 2.54692 R9 2.89524 -0.00089 0.00032 -0.00161 -0.00129 2.89395 R10 2.07532 0.00007 0.00008 0.00034 0.00042 2.07573 R11 2.06485 -0.00007 -0.00016 0.00019 0.00004 2.06489 R12 2.30731 0.00025 -0.00065 -0.00020 -0.00085 2.30646 R13 2.58714 -0.00073 0.00005 -0.00111 -0.00106 2.58607 R14 1.91106 -0.00082 -0.00001 -0.00256 -0.00257 1.90849 R15 1.90531 -0.00055 -0.00012 -0.00249 -0.00261 1.90270 R16 1.84849 -0.00157 0.00030 -0.00257 -0.00227 1.84621 A1 1.89852 -0.00006 0.00031 0.00040 0.00071 1.89923 A2 1.90890 -0.00012 0.00061 -0.00099 -0.00037 1.90853 A3 1.86706 0.00011 0.00002 0.00071 0.00074 1.86780 A4 1.83087 0.00028 0.00019 0.00092 0.00115 1.83202 A5 1.91024 0.00004 0.00018 0.00109 0.00138 1.91162 A6 1.95586 0.00002 -0.00051 0.00162 0.00113 1.95700 A7 2.01063 -0.00047 -0.00073 -0.00170 -0.00235 2.00828 A8 1.83731 0.00005 0.00029 -0.00199 -0.00179 1.83552 A9 1.91782 0.00008 0.00030 0.00007 0.00042 1.91824 A10 2.13804 0.00045 0.00094 0.00006 0.00099 2.13903 A11 1.99463 -0.00068 0.00052 -0.00435 -0.00383 1.99080 A12 2.14971 0.00026 -0.00142 0.00487 0.00345 2.15316 A13 2.08572 -0.00111 -0.00072 -0.00212 -0.00283 2.08289 A14 1.89375 0.00021 0.00056 0.00027 0.00081 1.89456 A15 1.91156 0.00033 0.00036 -0.00039 -0.00003 1.91153 A16 1.84567 0.00049 0.00072 -0.00001 0.00071 1.84637 A17 1.86364 0.00023 -0.00073 0.00079 0.00009 1.86373 A18 1.84948 -0.00006 -0.00018 0.00198 0.00180 1.85128 A19 2.10186 0.00033 0.00069 -0.00043 0.00029 2.10215 A20 2.05761 -0.00088 -0.00068 -0.00146 -0.00212 2.05549 A21 2.12324 0.00055 0.00003 0.00175 0.00180 2.12505 A22 2.04657 0.00019 -0.00032 0.00239 0.00207 2.04864 A23 2.17078 -0.00032 0.00043 -0.00285 -0.00241 2.16837 A24 2.06577 0.00013 -0.00012 0.00049 0.00038 2.06615 A25 1.86111 -0.00048 -0.00064 0.00137 0.00072 1.86183 D1 -0.98092 -0.00022 0.00141 -0.00911 -0.00777 -0.98869 D2 3.13559 0.00016 0.00181 -0.00824 -0.00643 3.12916 D3 1.00349 0.00002 0.00140 -0.01017 -0.00870 0.99479 D4 -3.01447 -0.00024 0.00085 -0.00963 -0.00885 -3.02332 D5 1.10205 0.00013 0.00124 -0.00876 -0.00751 1.09454 D6 -1.03006 -0.00001 0.00084 -0.01070 -0.00978 -1.03984 D7 1.17481 0.00051 0.00189 0.01371 0.01560 1.19041 D8 -1.92490 -0.00038 -0.00462 -0.00129 -0.00591 -1.93081 D9 -3.00702 0.00048 0.00207 0.01472 0.01676 -2.99026 D10 0.17645 -0.00041 -0.00444 -0.00029 -0.00475 0.17170 D11 -0.89160 0.00033 0.00222 0.01236 0.01460 -0.87699 D12 2.29188 -0.00056 -0.00429 -0.00264 -0.00691 2.28498 D13 -3.03262 -0.00026 -0.02085 -0.00913 -0.02999 -3.06261 D14 -0.91704 -0.00022 -0.01993 -0.01047 -0.03041 -0.94745 D15 1.09433 0.00000 -0.01965 -0.00819 -0.02784 1.06649 D16 1.19324 -0.00035 -0.02095 -0.00999 -0.03094 1.16230 D17 -2.97437 -0.00031 -0.02002 -0.01133 -0.03135 -3.00572 D18 -0.96300 -0.00008 -0.01975 -0.00904 -0.02878 -0.99178 D19 -0.87789 -0.00016 -0.02103 -0.00634 -0.02737 -0.90526 D20 1.23769 -0.00012 -0.02011 -0.00768 -0.02778 1.20990 D21 -3.03413 0.00010 -0.01984 -0.00539 -0.02521 -3.05934 D22 3.09651 0.00045 0.00253 0.00546 0.00799 3.10450 D23 -0.00289 -0.00046 -0.00410 -0.00953 -0.01364 -0.01653 D24 -2.98642 0.00036 -0.00002 0.03268 0.03265 -2.95376 D25 0.18756 0.00013 -0.00394 0.03755 0.03362 0.22118 D26 1.15738 0.00043 -0.00086 0.03380 0.03293 1.19031 D27 -1.95182 0.00020 -0.00478 0.03868 0.03390 -1.91793 D28 -0.80706 0.00018 -0.00070 0.03124 0.03054 -0.77652 D29 2.36692 -0.00005 -0.00462 0.03611 0.03151 2.39843 D30 3.12286 0.00012 0.00149 -0.00358 -0.00209 3.12078 D31 -0.00650 -0.00000 0.00128 -0.00705 -0.00576 -0.01225 D32 0.01408 -0.00011 -0.00246 0.00140 -0.00107 0.01300 D33 -3.11528 -0.00023 -0.00267 -0.00207 -0.00475 -3.12003 Item Value Threshold Converged? Maximum Force 0.001568 0.002500 YES RMS Force 0.000448 0.001667 YES Maximum Displacement 0.092083 0.010000 NO RMS Displacement 0.021975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470596 0.000000 3 C 2.382144 1.532320 0.000000 4 O 2.925967 2.411862 1.212312 0.000000 5 C 2.451883 1.530982 2.584512 3.714398 0.000000 6 C 3.883475 2.643258 3.290109 4.379450 1.531412 7 O 4.844502 3.749371 4.350032 5.486223 2.393549 8 N 4.368384 2.935296 3.308781 4.143990 2.484141 9 O 3.290083 2.418414 1.347772 2.254664 2.744134 10 H 1.019090 2.041575 2.523894 2.612504 3.337224 11 H 1.018761 2.047773 3.286100 3.837505 2.667628 12 H 2.147115 1.105675 2.111188 2.628513 2.172368 13 H 2.635667 2.149527 3.503452 4.539131 1.098431 14 H 2.702473 2.157770 2.810955 3.996304 1.092691 15 H 5.377729 3.942511 4.196167 4.967495 3.399219 16 H 4.024390 2.589005 2.864608 3.478427 2.699643 17 H 4.002485 3.244422 1.877931 2.296217 3.717930 6 7 8 9 10 6 C 0.000000 7 O 1.220527 0.000000 8 N 1.368491 2.262877 0.000000 9 O 3.133505 3.926980 3.353726 0.000000 10 H 4.658312 5.704828 4.919640 3.646973 0.000000 11 H 4.097659 4.982473 4.653421 4.169906 1.638323 12 H 2.865863 4.058368 2.722295 3.161678 2.411017 13 H 2.113577 2.719312 3.089486 3.814160 3.574810 14 H 2.122642 2.590214 3.255642 2.572424 3.634144 15 H 2.040555 2.479337 1.009930 4.086924 5.919751 16 H 2.106429 3.184336 1.006865 3.253776 4.392569 17 H 4.007807 4.755650 4.052563 0.976974 4.174783 11 12 13 14 15 11 H 0.000000 12 H 2.434127 0.000000 13 H 2.414414 2.548394 0.000000 14 H 3.043713 3.072503 1.750722 0.000000 15 H 5.643653 3.683379 3.935763 4.078730 0.000000 16 H 4.364449 2.105171 3.322539 3.573990 1.732180 17 H 4.949935 3.887759 4.785636 3.513772 4.678140 16 17 16 H 0.000000 17 H 3.871829 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.648191 1.757447 -0.051656 2 6 0 0.702724 0.702783 0.343852 3 6 0 1.375382 -0.608914 -0.074464 4 8 0 2.377135 -1.028990 0.463798 5 6 0 -0.659543 0.968038 -0.302501 6 6 0 -1.843706 0.060692 0.043482 7 8 0 -2.880219 0.125124 -0.597749 8 7 0 -1.708671 -0.784607 1.111191 9 8 0 0.769363 -1.233490 -1.103607 10 1 0 2.546967 1.577041 0.393540 11 1 0 1.317462 2.655555 0.297477 12 1 0 0.591436 0.633541 1.441731 13 1 0 -0.977469 1.986701 -0.042117 14 1 0 -0.556958 0.951933 -1.390246 15 1 0 -2.499799 -1.367028 1.345412 16 1 0 -0.878433 -0.855131 1.676442 17 1 0 1.300778 -2.029240 -1.300732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5835614 1.0888402 0.9333472 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.8419076342 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.424890444 A.U. after 12 cycles Convg = 0.3372D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001019028 RMS 0.000291843 Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.25D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00241 0.00743 0.00980 0.01408 0.02192 Eigenvalues --- 0.03203 0.03221 0.03610 0.03919 0.04124 Eigenvalues --- 0.04474 0.04819 0.05149 0.05361 0.07419 Eigenvalues --- 0.10659 0.13812 0.15865 0.15949 0.16005 Eigenvalues --- 0.16038 0.16889 0.18032 0.18244 0.22500 Eigenvalues --- 0.24566 0.25040 0.25584 0.26885 0.30806 Eigenvalues --- 0.34117 0.34312 0.34349 0.34805 0.36369 Eigenvalues --- 0.37854 0.43878 0.43963 0.58165 0.61407 Eigenvalues --- 0.67821 0.74376 0.81167 0.96663 1.00528 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.23471 0.06988 -0.22731 -0.04295 -0.06753 DIIS coeff's: 0.02232 0.01088 Cosine: 0.983 > 0.500 Length: 0.863 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02559751 RMS(Int)= 0.00036715 Iteration 2 RMS(Cart)= 0.00066224 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77902 0.00040 -0.00188 0.00018 -0.00170 2.77732 R2 1.92580 0.00002 -0.00010 -0.00008 -0.00019 1.92562 R3 1.92518 0.00006 -0.00010 0.00005 -0.00005 1.92513 R4 2.89567 -0.00005 0.00044 -0.00094 -0.00050 2.89516 R5 2.89314 -0.00014 -0.00058 -0.00069 -0.00127 2.89187 R6 2.08942 0.00033 -0.00040 0.00091 0.00051 2.08993 R7 2.29094 -0.00031 -0.00154 -0.00037 -0.00191 2.28903 R8 2.54692 -0.00102 0.00423 0.00187 0.00610 2.55302 R9 2.89395 -0.00024 0.00030 -0.00118 -0.00088 2.89307 R10 2.07573 0.00010 0.00030 0.00050 0.00080 2.07653 R11 2.06489 -0.00017 -0.00001 -0.00051 -0.00052 2.06436 R12 2.30646 0.00091 -0.00163 0.00117 -0.00046 2.30600 R13 2.58607 -0.00014 -0.00053 -0.00021 -0.00073 2.58534 R14 1.90849 0.00037 -0.00170 -0.00001 -0.00172 1.90677 R15 1.90270 0.00069 -0.00210 0.00061 -0.00148 1.90122 R16 1.84621 -0.00049 -0.00082 -0.00126 -0.00208 1.84414 A1 1.89923 -0.00001 0.00116 0.00028 0.00144 1.90067 A2 1.90853 0.00017 0.00058 0.00110 0.00168 1.91021 A3 1.86780 -0.00004 0.00025 0.00025 0.00048 1.86829 A4 1.83202 0.00017 0.00064 0.00227 0.00291 1.83493 A5 1.91162 -0.00015 0.00153 -0.00063 0.00090 1.91252 A6 1.95700 0.00004 -0.00019 -0.00010 -0.00031 1.95668 A7 2.00828 -0.00003 -0.00139 -0.00050 -0.00189 2.00639 A8 1.83552 0.00004 -0.00209 0.00112 -0.00096 1.83456 A9 1.91824 -0.00005 0.00135 -0.00194 -0.00062 1.91762 A10 2.13903 0.00060 0.00076 0.00220 0.00296 2.14199 A11 1.99080 0.00030 -0.00190 -0.00040 -0.00230 1.98850 A12 2.15316 -0.00090 0.00108 -0.00189 -0.00081 2.15236 A13 2.08289 -0.00050 -0.00045 -0.00370 -0.00414 2.07874 A14 1.89456 -0.00001 0.00045 -0.00007 0.00038 1.89494 A15 1.91153 0.00012 0.00043 -0.00044 -0.00002 1.91151 A16 1.84637 0.00030 0.00005 0.00243 0.00248 1.84886 A17 1.86373 0.00013 -0.00069 0.00038 -0.00031 1.86342 A18 1.85128 -0.00000 0.00028 0.00214 0.00241 1.85369 A19 2.10215 0.00042 0.00035 0.00146 0.00181 2.10396 A20 2.05549 -0.00050 -0.00069 -0.00292 -0.00361 2.05189 A21 2.12505 0.00008 0.00027 0.00150 0.00176 2.12681 A22 2.04864 0.00001 0.00082 0.00115 0.00197 2.05061 A23 2.16837 -0.00009 -0.00066 -0.00181 -0.00248 2.16589 A24 2.06615 0.00008 -0.00016 0.00070 0.00053 2.06668 A25 1.86183 -0.00046 0.00072 -0.00118 -0.00046 1.86137 D1 -0.98869 -0.00006 -0.00213 -0.00771 -0.00984 -0.99854 D2 3.12916 -0.00004 -0.00172 -0.00814 -0.00986 3.11931 D3 0.99479 0.00010 -0.00433 -0.00516 -0.00949 0.98530 D4 -3.02332 -0.00010 -0.00338 -0.00878 -0.01217 -3.03549 D5 1.09454 -0.00008 -0.00297 -0.00921 -0.01218 1.08235 D6 -1.03984 0.00006 -0.00558 -0.00623 -0.01182 -1.05166 D7 1.19041 0.00000 0.00047 0.00398 0.00444 1.19485 D8 -1.93081 0.00023 0.00197 0.00910 0.01107 -1.91974 D9 -2.99026 -0.00009 0.00200 0.00449 0.00649 -2.98378 D10 0.17170 0.00014 0.00351 0.00962 0.01312 0.18482 D11 -0.87699 -0.00014 0.00134 0.00256 0.00390 -0.87309 D12 2.28498 0.00009 0.00284 0.00768 0.01054 2.29551 D13 -3.06261 -0.00001 -0.02169 -0.01310 -0.03480 -3.09741 D14 -0.94745 0.00003 -0.02157 -0.01256 -0.03413 -0.98158 D15 1.06649 0.00010 -0.02077 -0.01029 -0.03106 1.03543 D16 1.16230 -0.00009 -0.02270 -0.01524 -0.03794 1.12435 D17 -3.00572 -0.00005 -0.02258 -0.01469 -0.03728 -3.04300 D18 -0.99178 0.00001 -0.02178 -0.01242 -0.03421 -1.02599 D19 -0.90526 -0.00010 -0.02007 -0.01494 -0.03500 -0.94026 D20 1.20990 -0.00005 -0.01995 -0.01440 -0.03434 1.17557 D21 -3.05934 0.00001 -0.01915 -0.01213 -0.03127 -3.09061 D22 3.10450 -0.00002 -0.00387 -0.00117 -0.00504 3.09946 D23 -0.01653 0.00019 -0.00234 0.00395 0.00159 -0.01494 D24 -2.95376 0.00029 0.01415 0.03953 0.05367 -2.90010 D25 0.22118 0.00024 0.01644 0.03824 0.05468 0.27586 D26 1.19031 0.00039 0.01382 0.04013 0.05394 1.24425 D27 -1.91793 0.00034 0.01611 0.03884 0.05495 -1.86298 D28 -0.77652 0.00020 0.01378 0.03646 0.05024 -0.72628 D29 2.39843 0.00015 0.01607 0.03517 0.05125 2.44968 D30 3.12078 0.00008 -0.00323 0.00210 -0.00113 3.11965 D31 -0.01225 -0.00003 -0.00451 -0.00374 -0.00825 -0.02050 D32 0.01300 0.00002 -0.00089 0.00080 -0.00010 0.01290 D33 -3.12003 -0.00009 -0.00218 -0.00504 -0.00722 -3.12725 Item Value Threshold Converged? Maximum Force 0.001019 0.002500 YES RMS Force 0.000292 0.001667 YES Maximum Displacement 0.135617 0.010000 NO RMS Displacement 0.025518 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469696 0.000000 3 C 2.383885 1.532054 0.000000 4 O 2.932190 2.412688 1.211303 0.000000 5 C 2.451375 1.530309 2.582164 3.712090 0.000000 6 C 3.881556 2.639067 3.263238 4.353076 1.530947 7 O 4.841381 3.742311 4.306651 5.442691 2.394147 8 N 4.365517 2.931992 3.293019 4.125551 2.480713 9 O 3.287239 2.419024 1.351001 2.256186 2.740751 10 H 1.018992 2.041708 2.532062 2.627201 3.337010 11 H 1.018733 2.048114 3.288520 3.847292 2.663081 12 H 2.146313 1.105943 2.110403 2.628181 2.171525 13 H 2.651328 2.149529 3.504035 4.539355 1.098852 14 H 2.687887 2.156957 2.822730 4.006154 1.092415 15 H 5.373552 3.936653 4.168868 4.935261 3.396388 16 H 4.019336 2.586263 2.869144 3.480584 2.692126 17 H 3.999379 3.243949 1.879626 2.297339 3.713355 6 7 8 9 10 6 C 0.000000 7 O 1.220284 0.000000 8 N 1.368103 2.263428 0.000000 9 O 3.095231 3.857043 3.340849 0.000000 10 H 4.655683 5.699854 4.916688 3.652607 0.000000 11 H 4.104094 4.994964 4.655516 4.164989 1.638515 12 H 2.873615 4.069569 2.724873 3.165815 2.407964 13 H 2.115375 2.743119 3.066775 3.815670 3.584085 14 H 2.121803 2.576316 3.265709 2.588598 3.625673 15 H 2.040659 2.482012 1.009021 4.057784 5.914298 16 H 2.104071 3.183060 1.006081 3.272225 4.389051 17 H 3.965790 4.676359 4.036407 0.975876 4.181417 11 12 13 14 15 11 H 0.000000 12 H 2.438675 0.000000 13 H 2.424985 2.534370 0.000000 14 H 3.014701 3.072394 1.752428 0.000000 15 H 5.648910 3.686516 3.918511 4.087356 0.000000 16 H 4.357812 2.098291 3.283937 3.586232 1.731002 17 H 4.945510 3.891013 4.786034 3.529157 4.641876 16 17 16 H 0.000000 17 H 3.891882 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.671102 1.741958 -0.068492 2 6 0 0.713346 0.706229 0.343790 3 6 0 1.355938 -0.621000 -0.071820 4 8 0 2.351964 -1.060900 0.458911 5 6 0 -0.651329 0.988830 -0.288383 6 6 0 -1.830810 0.071580 0.045194 7 8 0 -2.852859 0.108543 -0.620496 8 7 0 -1.706368 -0.749781 1.132201 9 8 0 0.730944 -1.234009 -1.100803 10 1 0 2.569590 1.555919 0.374739 11 1 0 1.354488 2.649924 0.267916 12 1 0 0.613005 0.646110 1.443530 13 1 0 -0.966627 2.001803 -0.002116 14 1 0 -0.555218 0.995474 -1.376542 15 1 0 -2.491846 -1.339776 1.362539 16 1 0 -0.884969 -0.798643 1.711090 17 1 0 1.245180 -2.038955 -1.300693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5686547 1.0995638 0.9425624 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.4409214798 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.424959216 A.U. after 12 cycles Convg = 0.5695D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003226949 RMS 0.000509171 Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00140 0.00737 0.00887 0.01420 0.02295 Eigenvalues --- 0.03215 0.03255 0.03685 0.03956 0.04252 Eigenvalues --- 0.04456 0.04981 0.05176 0.05370 0.07386 Eigenvalues --- 0.10612 0.13814 0.15881 0.15996 0.16008 Eigenvalues --- 0.16067 0.17065 0.18244 0.18608 0.22572 Eigenvalues --- 0.24836 0.25069 0.25759 0.27510 0.30499 Eigenvalues --- 0.34294 0.34313 0.34387 0.35192 0.36532 Eigenvalues --- 0.37970 0.43884 0.43957 0.58249 0.61391 Eigenvalues --- 0.68463 0.74461 0.94587 0.98990 1.17467 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.79149 -0.57045 -0.32570 0.08509 -0.00687 DIIS coeff's: 0.09474 -0.06754 -0.00076 Cosine: 0.972 > 0.490 Length: 1.155 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03724549 RMS(Int)= 0.00089477 Iteration 2 RMS(Cart)= 0.00158683 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77732 0.00060 -0.00154 0.00016 -0.00137 2.77595 R2 1.92562 0.00006 -0.00019 0.00011 -0.00007 1.92554 R3 1.92513 0.00004 -0.00006 -0.00003 -0.00008 1.92504 R4 2.89516 0.00003 -0.00113 -0.00047 -0.00160 2.89356 R5 2.89187 0.00037 -0.00102 0.00207 0.00105 2.89292 R6 2.08993 0.00028 0.00041 0.00027 0.00068 2.09061 R7 2.28903 0.00073 -0.00142 0.00014 -0.00129 2.28775 R8 2.55302 -0.00323 0.00477 -0.00042 0.00435 2.55737 R9 2.89307 0.00024 -0.00131 0.00064 -0.00068 2.89239 R10 2.07653 0.00002 0.00065 0.00029 0.00094 2.07747 R11 2.06436 -0.00011 -0.00038 -0.00042 -0.00080 2.06357 R12 2.30600 0.00107 -0.00017 -0.00002 -0.00019 2.30582 R13 2.58534 0.00036 -0.00107 0.00027 -0.00080 2.58454 R14 1.90677 0.00117 -0.00189 0.00079 -0.00110 1.90567 R15 1.90122 0.00141 -0.00161 0.00089 -0.00072 1.90050 R16 1.84414 0.00043 -0.00242 0.00008 -0.00234 1.84180 A1 1.90067 -0.00002 0.00093 0.00121 0.00214 1.90280 A2 1.91021 -0.00004 0.00099 -0.00026 0.00073 1.91094 A3 1.86829 0.00002 0.00049 0.00022 0.00071 1.86900 A4 1.83493 -0.00031 0.00226 -0.00075 0.00150 1.83644 A5 1.91252 -0.00009 0.00053 0.00099 0.00148 1.91400 A6 1.95668 0.00011 0.00005 -0.00186 -0.00181 1.95487 A7 2.00639 0.00036 -0.00140 0.00007 -0.00137 2.00502 A8 1.83456 0.00012 -0.00031 0.00013 -0.00015 1.83441 A9 1.91762 -0.00018 -0.00098 0.00120 0.00020 1.91783 A10 2.14199 0.00021 0.00242 0.00037 0.00276 2.14475 A11 1.98850 0.00053 -0.00190 0.00039 -0.00154 1.98696 A12 2.15236 -0.00073 -0.00041 -0.00074 -0.00118 2.15117 A13 2.07874 0.00006 -0.00364 -0.00119 -0.00485 2.07390 A14 1.89494 -0.00020 0.00029 -0.00168 -0.00138 1.89356 A15 1.91151 -0.00005 -0.00034 0.00059 0.00024 1.91175 A16 1.84886 0.00012 0.00176 0.00343 0.00519 1.85405 A17 1.86342 0.00002 0.00034 -0.00170 -0.00139 1.86203 A18 1.85369 0.00006 0.00233 0.00087 0.00320 1.85689 A19 2.10396 0.00041 0.00137 0.00212 0.00347 2.10743 A20 2.05189 -0.00008 -0.00289 -0.00097 -0.00388 2.04800 A21 2.12681 -0.00034 0.00150 -0.00141 0.00007 2.12688 A22 2.05061 -0.00012 0.00199 0.00014 0.00210 2.05271 A23 2.16589 0.00010 -0.00252 -0.00026 -0.00281 2.16308 A24 2.06668 0.00003 0.00057 0.00012 0.00066 2.06735 A25 1.86137 -0.00047 0.00012 -0.00094 -0.00081 1.86056 D1 -0.99854 0.00006 -0.00965 -0.00191 -0.01153 -1.01007 D2 3.11931 -0.00014 -0.00956 -0.00209 -0.01165 3.10765 D3 0.98530 0.00007 -0.00866 -0.00305 -0.01173 0.97357 D4 -3.03549 0.00006 -0.01133 -0.00271 -0.01402 -3.04951 D5 1.08235 -0.00013 -0.01123 -0.00290 -0.01413 1.06822 D6 -1.05166 0.00008 -0.01033 -0.00385 -0.01421 -1.06586 D7 1.19485 0.00016 0.00822 0.00839 0.01660 1.21145 D8 -1.91974 0.00017 0.00763 0.00746 0.01510 -1.90464 D9 -2.98378 0.00004 0.00955 0.00914 0.01870 -2.96508 D10 0.18482 0.00005 0.00897 0.00821 0.01720 0.20202 D11 -0.87309 0.00012 0.00728 0.01077 0.01804 -0.85505 D12 2.29551 0.00012 0.00670 0.00985 0.01654 2.31205 D13 -3.09741 0.00003 -0.01908 -0.01889 -0.03796 -3.13538 D14 -0.98158 0.00007 -0.01910 -0.01654 -0.03564 -1.01722 D15 1.03543 0.00001 -0.01634 -0.01612 -0.03246 1.00297 D16 1.12435 0.00026 -0.02138 -0.01868 -0.04006 1.08429 D17 -3.04300 0.00029 -0.02140 -0.01634 -0.03773 -3.08073 D18 -1.02599 0.00023 -0.01864 -0.01591 -0.03456 -1.06055 D19 -0.94026 -0.00000 -0.01935 -0.01976 -0.03911 -0.97938 D20 1.17557 0.00004 -0.01937 -0.01742 -0.03679 1.13878 D21 -3.09061 -0.00003 -0.01661 -0.01699 -0.03361 -3.12422 D22 3.09946 0.00014 -0.00088 0.00228 0.00141 3.10088 D23 -0.01494 0.00013 -0.00148 0.00132 -0.00017 -0.01510 D24 -2.90010 0.00018 0.04777 0.03338 0.08114 -2.81896 D25 0.27586 0.00033 0.04918 0.04190 0.09107 0.36693 D26 1.24425 0.00031 0.04841 0.03358 0.08200 1.32625 D27 -1.86298 0.00046 0.04982 0.04209 0.09193 -1.77105 D28 -0.72628 0.00017 0.04486 0.03180 0.07665 -0.64963 D29 2.44968 0.00033 0.04627 0.04032 0.08658 2.53626 D30 3.11965 0.00004 -0.00098 -0.00159 -0.00256 3.11709 D31 -0.02050 -0.00004 -0.00710 -0.00691 -0.01401 -0.03451 D32 0.01290 0.00018 0.00045 0.00697 0.00742 0.02032 D33 -3.12725 0.00010 -0.00567 0.00165 -0.00403 -3.13128 Item Value Threshold Converged? Maximum Force 0.003227 0.002500 NO RMS Force 0.000509 0.001667 YES Maximum Displacement 0.199665 0.010000 NO RMS Displacement 0.037155 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468970 0.000000 3 C 2.384004 1.531208 0.000000 4 O 2.942027 2.413127 1.210623 0.000000 5 C 2.452525 1.530865 2.580795 3.710213 0.000000 6 C 3.880252 2.635467 3.235995 4.322281 1.530588 7 O 4.836658 3.732662 4.250326 5.382634 2.396068 8 N 4.368093 2.936779 3.302453 4.125141 2.477136 9 O 3.280560 2.418972 1.353303 2.256938 2.739320 10 H 1.018953 2.042520 2.539823 2.647533 3.338691 11 H 1.018689 2.047946 3.289173 3.859789 2.658487 12 H 2.144681 1.106304 2.109815 2.623708 2.172432 13 H 2.668213 2.149355 3.503867 4.538250 1.099347 14 H 2.674898 2.157309 2.836369 4.019910 1.091993 15 H 5.374133 3.937448 4.162247 4.916678 3.393799 16 H 4.023111 2.597218 2.919743 3.522203 2.684259 17 H 3.994245 3.242505 1.880180 2.296999 3.710184 6 7 8 9 10 6 C 0.000000 7 O 1.220185 0.000000 8 N 1.367682 2.263011 0.000000 9 O 3.059071 3.769584 3.364523 0.000000 10 H 4.654110 5.692543 4.921839 3.655266 0.000000 11 H 4.110549 5.010501 4.654064 4.156128 1.638878 12 H 2.884673 4.084980 2.730394 3.171580 2.403693 13 H 2.119383 2.781643 3.030092 3.817992 3.593865 14 H 2.120138 2.556883 3.282131 2.606766 3.619379 15 H 2.041073 2.483341 1.008439 4.060709 5.916073 16 H 2.101840 3.181348 1.005699 3.347679 4.398874 17 H 3.922850 4.574644 4.055743 0.974636 4.186690 11 12 13 14 15 11 H 0.000000 12 H 2.442261 0.000000 13 H 2.435938 2.519872 0.000000 14 H 2.984450 3.073383 1.754589 0.000000 15 H 5.651489 3.693334 3.890937 4.101310 0.000000 16 H 4.344567 2.091884 3.222360 3.608487 1.730517 17 H 4.938698 3.893777 4.786829 3.548020 4.637149 16 17 16 H 0.000000 17 H 3.971201 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.698372 1.721103 -0.095409 2 6 0 0.726242 0.709169 0.339130 3 6 0 1.337246 -0.635205 -0.065758 4 8 0 2.319360 -1.098651 0.469290 5 6 0 -0.640890 1.008262 -0.281386 6 6 0 -1.816306 0.082615 0.041527 7 8 0 -2.811447 0.068521 -0.664410 8 7 0 -1.723469 -0.679013 1.173718 9 8 0 0.697814 -1.239186 -1.094234 10 1 0 2.595830 1.531629 0.348364 11 1 0 1.396097 2.640881 0.221394 12 1 0 0.637872 0.665479 1.441033 13 1 0 -0.950557 2.017052 0.026857 14 1 0 -0.550634 1.032576 -1.369371 15 1 0 -2.504847 -1.274239 1.401982 16 1 0 -0.922740 -0.685108 1.782180 17 1 0 1.191098 -2.057408 -1.286846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5447017 1.1077186 0.9537308 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.8310030433 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.425044720 A.U. after 12 cycles Convg = 0.6447D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004758736 RMS 0.000723285 Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 2.42D-01 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00084 0.00737 0.00849 0.01424 0.02391 Eigenvalues --- 0.03213 0.03251 0.03729 0.03944 0.04346 Eigenvalues --- 0.04453 0.04990 0.05200 0.05384 0.07357 Eigenvalues --- 0.10536 0.13789 0.15858 0.16006 0.16075 Eigenvalues --- 0.16089 0.16913 0.18461 0.18671 0.22574 Eigenvalues --- 0.24865 0.25199 0.25651 0.27413 0.30501 Eigenvalues --- 0.34310 0.34350 0.34504 0.35373 0.36689 Eigenvalues --- 0.37966 0.43881 0.43959 0.58325 0.61377 Eigenvalues --- 0.67782 0.74332 0.95304 0.99454 1.43114 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.02252 -0.41541 -1.05835 -0.03484 0.33521 DIIS coeff's: 0.09251 0.13791 -0.06678 -0.01278 Cosine: 0.928 > 0.410 Length: 1.687 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.05499160 RMS(Int)= 0.00193963 Iteration 2 RMS(Cart)= 0.00293995 RMS(Int)= 0.00002097 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00002078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77595 0.00087 0.00097 -0.00016 0.00081 2.77676 R2 1.92554 0.00002 -0.00000 -0.00005 -0.00005 1.92549 R3 1.92504 0.00007 0.00005 0.00003 0.00008 1.92513 R4 2.89356 0.00023 -0.00301 0.00028 -0.00272 2.89084 R5 2.89292 0.00026 0.00136 0.00105 0.00241 2.89532 R6 2.09061 0.00009 0.00167 -0.00125 0.00042 2.09103 R7 2.28775 0.00141 0.00009 0.00036 0.00045 2.28820 R8 2.55737 -0.00476 0.00020 -0.00201 -0.00181 2.55556 R9 2.89239 0.00037 -0.00189 0.00071 -0.00118 2.89121 R10 2.07747 -0.00008 0.00089 -0.00016 0.00073 2.07819 R11 2.06357 -0.00001 -0.00109 0.00021 -0.00088 2.06269 R12 2.30582 0.00102 0.00225 -0.00169 0.00056 2.30638 R13 2.58454 0.00097 -0.00070 0.00058 -0.00012 2.58443 R14 1.90567 0.00166 0.00052 0.00019 0.00071 1.90638 R15 1.90050 0.00184 0.00172 -0.00027 0.00145 1.90195 R16 1.84180 0.00150 -0.00265 0.00135 -0.00130 1.84049 A1 1.90280 -0.00021 0.00105 -0.00081 0.00025 1.90306 A2 1.91094 0.00001 0.00067 -0.00022 0.00046 1.91140 A3 1.86900 0.00004 0.00068 -0.00035 0.00036 1.86935 A4 1.83644 -0.00027 0.00193 -0.00031 0.00161 1.83805 A5 1.91400 -0.00033 -0.00071 0.00024 -0.00047 1.91352 A6 1.95487 0.00026 -0.00078 -0.00022 -0.00098 1.95389 A7 2.00502 0.00053 -0.00042 0.00012 -0.00032 2.00471 A8 1.83441 -0.00003 0.00223 -0.00299 -0.00075 1.83366 A9 1.91783 -0.00014 -0.00206 0.00290 0.00088 1.91870 A10 2.14475 -0.00013 0.00352 -0.00197 0.00153 2.14628 A11 1.98696 0.00050 -0.00004 0.00001 -0.00005 1.98691 A12 2.15117 -0.00037 -0.00349 0.00193 -0.00157 2.14960 A13 2.07390 0.00002 -0.00670 -0.00204 -0.00876 2.06514 A14 1.89356 -0.00015 -0.00206 -0.00131 -0.00334 1.89022 A15 1.91175 -0.00010 -0.00023 0.00125 0.00100 1.91275 A16 1.85405 0.00004 0.00678 0.00113 0.00789 1.86194 A17 1.86203 0.00014 -0.00060 0.00016 -0.00049 1.86154 A18 1.85689 0.00007 0.00420 0.00116 0.00535 1.86225 A19 2.10743 0.00038 0.00419 0.00216 0.00635 2.11377 A20 2.04800 -0.00028 -0.00496 -0.00168 -0.00664 2.04136 A21 2.12688 -0.00010 0.00049 -0.00019 0.00029 2.12717 A22 2.05271 -0.00025 0.00181 -0.00057 0.00118 2.05389 A23 2.16308 0.00023 -0.00320 0.00058 -0.00269 2.16039 A24 2.06735 0.00003 0.00134 -0.00004 0.00123 2.06858 A25 1.86056 -0.00039 -0.00368 0.00244 -0.00124 1.85932 D1 -1.01007 0.00010 -0.01353 0.00113 -0.01239 -1.02247 D2 3.10765 -0.00019 -0.01376 0.00104 -0.01273 3.09492 D3 0.97357 0.00005 -0.01015 -0.00267 -0.01285 0.96073 D4 -3.04951 0.00016 -0.01537 0.00213 -0.01322 -3.06273 D5 1.06822 -0.00013 -0.01561 0.00204 -0.01356 1.05466 D6 -1.06586 0.00011 -0.01200 -0.00167 -0.01368 -1.07954 D7 1.21145 0.00017 0.01751 0.00624 0.02375 1.23520 D8 -1.90464 0.00035 0.02019 0.00744 0.02764 -1.87700 D9 -2.96508 -0.00012 0.01770 0.00639 0.02410 -2.94098 D10 0.20202 0.00006 0.02038 0.00759 0.02799 0.23001 D11 -0.85505 0.00000 0.01652 0.00799 0.02448 -0.83057 D12 2.31205 0.00018 0.01920 0.00919 0.02837 2.34042 D13 -3.13538 0.00013 -0.02285 -0.01021 -0.03304 3.11477 D14 -1.01722 0.00006 -0.02029 -0.01128 -0.03154 -1.04876 D15 1.00297 0.00001 -0.01653 -0.00994 -0.02648 0.97649 D16 1.08429 0.00035 -0.02451 -0.01005 -0.03456 1.04974 D17 -3.08073 0.00029 -0.02195 -0.01113 -0.03306 -3.11379 D18 -1.06055 0.00024 -0.01819 -0.00979 -0.02799 -1.08854 D19 -0.97938 0.00014 -0.02561 -0.00838 -0.03401 -1.01339 D20 1.13878 0.00007 -0.02305 -0.00946 -0.03251 1.10627 D21 -3.12422 0.00002 -0.01929 -0.00812 -0.02744 3.13153 D22 3.10088 0.00006 0.00373 -0.00066 0.00309 3.10396 D23 -0.01510 0.00024 0.00633 0.00061 0.00693 -0.00817 D24 -2.81896 0.00021 0.08962 0.03310 0.12270 -2.69625 D25 0.36693 0.00019 0.09702 0.02579 0.12278 0.48972 D26 1.32625 0.00037 0.09133 0.03533 0.12668 1.45293 D27 -1.77105 0.00035 0.09872 0.02801 0.12676 -1.64428 D28 -0.64963 0.00021 0.08380 0.03343 0.11723 -0.53240 D29 2.53626 0.00019 0.09120 0.02612 0.11731 2.65357 D30 3.11709 0.00014 0.00194 0.00577 0.00771 3.12479 D31 -0.03451 0.00007 -0.01167 0.00129 -0.01038 -0.04489 D32 0.02032 0.00011 0.00932 -0.00170 0.00762 0.02794 D33 -3.13128 0.00004 -0.00429 -0.00618 -0.01047 3.14144 Item Value Threshold Converged? Maximum Force 0.004759 0.002500 NO RMS Force 0.000723 0.001667 YES Maximum Displacement 0.272960 0.010000 NO RMS Displacement 0.054879 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469397 0.000000 3 C 2.384647 1.529768 0.000000 4 O 2.955019 2.413008 1.210862 0.000000 5 C 2.453512 1.532138 2.580392 3.709109 0.000000 6 C 3.876620 2.629178 3.208758 4.288964 1.529965 7 O 4.825745 3.713802 4.170847 5.296643 2.399997 8 N 4.372191 2.946208 3.338412 4.148089 2.471543 9 O 3.266330 2.416911 1.352345 2.255334 2.741422 10 H 1.018926 2.043052 2.547235 2.670468 3.339720 11 H 1.018733 2.048672 3.290005 3.874200 2.653379 12 H 2.144537 1.106527 2.108147 2.615628 2.174360 13 H 2.680917 2.148269 3.502507 4.535203 1.099733 14 H 2.664676 2.158813 2.849268 4.034737 1.091529 15 H 5.374901 3.939688 4.172942 4.911904 3.390327 16 H 4.032242 2.621072 3.021656 3.614892 2.673824 17 H 3.983643 3.239337 1.878014 2.293244 3.710529 6 7 8 9 10 6 C 0.000000 7 O 1.220483 0.000000 8 N 1.367621 2.263396 0.000000 9 O 3.035641 3.660890 3.436723 0.000000 10 H 4.649238 5.675632 4.929848 3.648858 0.000000 11 H 4.113288 5.027631 4.643083 4.141110 1.639107 12 H 2.891095 4.094685 2.731078 3.177945 2.399203 13 H 2.125120 2.841579 2.977231 3.821569 3.599131 14 H 2.118890 2.533885 3.301101 2.621773 3.614980 15 H 2.042024 2.485048 1.008815 4.104389 5.918256 16 H 2.100967 3.181514 1.006467 3.492524 4.418033 17 H 3.890764 4.446738 4.125483 0.973946 4.184319 11 12 13 14 15 11 H 0.000000 12 H 2.447185 0.000000 13 H 2.442851 2.506562 0.000000 14 H 2.957829 3.075114 1.758036 0.000000 15 H 5.646083 3.693894 3.854467 4.117333 0.000000 16 H 4.317165 2.082898 3.131979 3.635278 1.732132 17 H 4.927327 3.895685 4.788869 3.565637 4.675394 16 17 16 H 0.000000 17 H 4.125956 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.724831 1.694659 -0.144012 2 6 0 0.736597 0.713240 0.324321 3 6 0 1.317033 -0.652817 -0.046044 4 8 0 2.278958 -1.133081 0.510943 5 6 0 -0.629821 1.022194 -0.296080 6 6 0 -1.802241 0.095616 0.032059 7 8 0 -2.748113 -0.018931 -0.730690 8 7 0 -1.763423 -0.550745 1.236674 9 8 0 0.679937 -1.256759 -1.074733 10 1 0 2.618698 1.507903 0.308022 11 1 0 1.435877 2.629868 0.138311 12 1 0 0.655965 0.701773 1.427847 13 1 0 -0.929827 2.033333 0.015379 14 1 0 -0.541802 1.042258 -1.383870 15 1 0 -2.538258 -1.152942 1.470547 16 1 0 -0.998784 -0.476994 1.886954 17 1 0 1.152610 -2.091824 -1.241519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5094933 1.1137964 0.9681331 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.0710316145 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.425172277 A.U. after 13 cycles Convg = 0.7406D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004091909 RMS 0.000644985 Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.54D+00 RLast= 3.23D-01 DXMaxT set to 9.69D-01 Eigenvalues --- 0.00097 0.00718 0.00769 0.01404 0.02382 Eigenvalues --- 0.03199 0.03236 0.03780 0.03912 0.04307 Eigenvalues --- 0.04442 0.04970 0.05176 0.05398 0.07347 Eigenvalues --- 0.10396 0.13711 0.15857 0.16003 0.16072 Eigenvalues --- 0.16082 0.16919 0.18351 0.18571 0.22526 Eigenvalues --- 0.24864 0.24906 0.25709 0.27155 0.29872 Eigenvalues --- 0.34307 0.34349 0.34507 0.35439 0.36521 Eigenvalues --- 0.37947 0.43874 0.43953 0.58344 0.61371 Eigenvalues --- 0.65714 0.73985 0.92389 0.98071 1.02988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.64342 -0.81055 -0.50941 0.48319 0.13661 DIIS coeff's: 0.02541 0.03535 -0.01814 0.01839 -0.00428 Cosine: 0.867 > 0.000 Length: 1.617 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02107190 RMS(Int)= 0.00018067 Iteration 2 RMS(Cart)= 0.00025202 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77676 0.00059 0.00280 -0.00015 0.00265 2.77941 R2 1.92549 0.00004 0.00014 0.00005 0.00019 1.92568 R3 1.92513 0.00004 0.00012 0.00010 0.00022 1.92534 R4 2.89084 0.00057 -0.00078 0.00141 0.00063 2.89147 R5 2.89532 -0.00001 0.00230 -0.00169 0.00061 2.89593 R6 2.09103 -0.00012 0.00003 -0.00070 -0.00067 2.09036 R7 2.28820 0.00122 0.00227 -0.00013 0.00214 2.29034 R8 2.55556 -0.00409 -0.00726 -0.00151 -0.00877 2.54679 R9 2.89121 0.00054 0.00043 0.00026 0.00069 2.89190 R10 2.07819 -0.00007 -0.00035 0.00012 -0.00022 2.07797 R11 2.06269 0.00001 -0.00009 -0.00013 -0.00022 2.06247 R12 2.30638 0.00020 0.00123 -0.00097 0.00026 2.30664 R13 2.58443 0.00145 0.00129 0.00099 0.00228 2.58671 R14 1.90638 0.00131 0.00301 -0.00040 0.00261 1.90900 R15 1.90195 0.00124 0.00337 -0.00073 0.00264 1.90458 R16 1.84049 0.00213 0.00195 0.00117 0.00312 1.84361 A1 1.90306 -0.00015 -0.00145 -0.00054 -0.00198 1.90108 A2 1.91140 -0.00001 -0.00102 0.00032 -0.00069 1.91071 A3 1.86935 0.00002 -0.00026 -0.00059 -0.00085 1.86851 A4 1.83805 -0.00016 -0.00169 0.00130 -0.00039 1.83766 A5 1.91352 -0.00035 -0.00177 -0.00135 -0.00311 1.91042 A6 1.95389 0.00029 0.00067 0.00174 0.00241 1.95630 A7 2.00471 0.00044 0.00151 0.00009 0.00161 2.00632 A8 1.83366 -0.00011 0.00027 -0.00118 -0.00092 1.83274 A9 1.91870 -0.00007 0.00102 -0.00041 0.00061 1.91931 A10 2.14628 -0.00047 -0.00158 -0.00115 -0.00272 2.14356 A11 1.98691 0.00017 0.00181 -0.00003 0.00179 1.98870 A12 2.14960 0.00029 -0.00029 0.00118 0.00090 2.15050 A13 2.06514 -0.00012 -0.00173 -0.00313 -0.00484 2.06029 A14 1.89022 -0.00010 -0.00237 -0.00015 -0.00253 1.88768 A15 1.91275 -0.00005 0.00083 -0.00026 0.00060 1.91335 A16 1.86194 0.00009 0.00267 0.00138 0.00404 1.86598 A17 1.86154 0.00016 -0.00008 0.00130 0.00124 1.86278 A18 1.86225 0.00004 0.00096 0.00132 0.00229 1.86453 A19 2.11377 0.00029 0.00231 0.00128 0.00360 2.11737 A20 2.04136 -0.00026 -0.00132 -0.00171 -0.00302 2.03834 A21 2.12717 -0.00004 -0.00089 0.00018 -0.00070 2.12647 A22 2.05389 -0.00020 -0.00165 0.00044 -0.00118 2.05271 A23 2.16039 0.00023 0.00112 -0.00019 0.00097 2.16136 A24 2.06858 -0.00004 0.00033 -0.00021 0.00015 2.06873 A25 1.85932 -0.00011 -0.00241 0.00270 0.00029 1.85961 D1 -1.02247 0.00010 0.00266 0.00010 0.00275 -1.01972 D2 3.09492 -0.00013 0.00285 -0.00003 0.00282 3.09775 D3 0.96073 0.00001 0.00233 0.00027 0.00260 0.96332 D4 -3.06273 0.00017 0.00436 0.00094 0.00529 -3.05745 D5 1.05466 -0.00006 0.00455 0.00081 0.00536 1.06002 D6 -1.07954 0.00008 0.00402 0.00111 0.00514 -1.07440 D7 1.23520 0.00017 0.00703 0.00116 0.00819 1.24339 D8 -1.87700 0.00025 0.00808 0.00126 0.00933 -1.86766 D9 -2.94098 -0.00012 0.00455 0.00043 0.00499 -2.93599 D10 0.23001 -0.00004 0.00560 0.00053 0.00613 0.23614 D11 -0.83057 -0.00003 0.00692 -0.00086 0.00606 -0.82451 D12 2.34042 0.00005 0.00797 -0.00076 0.00720 2.34762 D13 3.11477 0.00006 0.01086 -0.00444 0.00642 3.12119 D14 -1.04876 0.00001 0.01122 -0.00495 0.00627 -1.04248 D15 0.97649 -0.00003 0.01150 -0.00360 0.00791 0.98440 D16 1.04974 0.00023 0.01329 -0.00519 0.00809 1.05783 D17 -3.11379 0.00018 0.01365 -0.00571 0.00795 -3.10584 D18 -1.08854 0.00015 0.01393 -0.00435 0.00959 -1.07895 D19 -1.01339 0.00014 0.01121 -0.00344 0.00777 -1.00562 D20 1.10627 0.00009 0.01157 -0.00395 0.00762 1.11390 D21 3.13153 0.00005 0.01185 -0.00260 0.00926 3.14078 D22 3.10396 0.00002 0.00474 -0.00115 0.00358 3.10754 D23 -0.00817 0.00011 0.00579 -0.00101 0.00479 -0.00338 D24 -2.69625 -0.00000 0.02105 0.00786 0.02891 -2.66734 D25 0.48972 0.00012 0.01773 0.01406 0.03179 0.52151 D26 1.45293 0.00014 0.02323 0.00909 0.03232 1.48525 D27 -1.64428 0.00026 0.01991 0.01529 0.03519 -1.60909 D28 -0.53240 -0.00002 0.02092 0.00635 0.02727 -0.50514 D29 2.65357 0.00010 0.01760 0.01255 0.03014 2.68371 D30 3.12479 0.00001 0.00722 -0.00317 0.00405 3.12884 D31 -0.04489 0.00006 0.00309 -0.00151 0.00158 -0.04331 D32 0.02794 0.00012 0.00376 0.00306 0.00683 0.03477 D33 3.14144 0.00017 -0.00037 0.00472 0.00436 -3.13739 Item Value Threshold Converged? Maximum Force 0.004092 0.002500 NO RMS Force 0.000645 0.001667 YES Maximum Displacement 0.102360 0.010000 NO RMS Displacement 0.021058 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470799 0.000000 3 C 2.385663 1.530099 0.000000 4 O 2.958124 2.412512 1.211997 0.000000 5 C 2.452223 1.532461 2.582267 3.710425 0.000000 6 C 3.874401 2.625957 3.210172 4.287525 1.530328 7 O 4.824648 3.708242 4.157292 5.280681 2.402834 8 N 4.369161 2.946292 3.362940 4.167471 2.470584 9 O 3.260086 2.414810 1.347706 2.252721 2.745486 10 H 1.019025 2.042987 2.545335 2.670688 3.338317 11 H 1.018848 2.049517 3.290621 3.874641 2.653392 12 H 2.147186 1.106172 2.107469 2.611329 2.174826 13 H 2.673517 2.146574 3.502425 4.533904 1.099615 14 H 2.666390 2.159446 2.847664 4.035025 1.091414 15 H 5.372267 3.938405 4.191443 4.925242 3.390782 16 H 4.029981 2.627249 3.069081 3.658210 2.673008 17 H 3.980921 3.239015 1.875381 2.290832 3.715825 6 7 8 9 10 6 C 0.000000 7 O 1.220623 0.000000 8 N 1.368827 2.264152 0.000000 9 O 3.048841 3.652149 3.483640 0.000000 10 H 4.645914 5.671304 4.927542 3.638474 0.000000 11 H 4.110645 5.033701 4.628450 4.137312 1.638766 12 H 2.883857 4.088330 2.717398 3.176475 2.401654 13 H 2.128411 2.860116 2.963974 3.823591 3.593022 14 H 2.120056 2.533245 3.306868 2.618707 3.615232 15 H 2.043516 2.485205 1.010197 4.147026 5.915277 16 H 2.103772 3.183941 1.007862 3.560190 4.418763 17 H 3.903184 4.434916 4.175201 0.975598 4.176452 11 12 13 14 15 11 H 0.000000 12 H 2.447949 0.000000 13 H 2.436064 2.507908 0.000000 14 H 2.964412 3.075578 1.759343 0.000000 15 H 5.633849 3.679999 3.847355 4.123282 0.000000 16 H 4.294111 2.067704 3.107639 3.644047 1.734597 17 H 4.926234 3.894176 4.792316 3.565271 4.721435 16 17 16 H 0.000000 17 H 4.200378 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.720597 1.693235 -0.161949 2 6 0 0.732004 0.714068 0.314671 3 6 0 1.318383 -0.654922 -0.036368 4 8 0 2.275278 -1.126671 0.538735 5 6 0 -0.630840 1.015183 -0.318117 6 6 0 -1.802884 0.092852 0.024699 7 8 0 -2.734528 -0.063248 -0.748342 8 7 0 -1.781365 -0.499494 1.258534 9 8 0 0.698642 -1.268179 -1.064058 10 1 0 2.612880 1.511395 0.295411 11 1 0 1.429811 2.630459 0.112108 12 1 0 0.644780 0.714109 1.417399 13 1 0 -0.927751 2.032404 -0.024421 14 1 0 -0.538258 1.014595 -1.405597 15 1 0 -2.554747 -1.101995 1.502198 16 1 0 -1.030210 -0.388571 1.921292 17 1 0 1.173766 -2.106881 -1.214482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4997285 1.1104414 0.9700842 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.8517651925 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.425231651 A.U. after 12 cycles Convg = 0.5259D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000996064 RMS 0.000192457 Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.35D+00 RLast= 8.43D-02 DXMaxT set to 9.69D-01 Eigenvalues --- 0.00121 0.00666 0.00747 0.01408 0.02446 Eigenvalues --- 0.03166 0.03226 0.03806 0.03904 0.04264 Eigenvalues --- 0.04439 0.04957 0.05193 0.05411 0.07396 Eigenvalues --- 0.10337 0.13721 0.15809 0.15901 0.16009 Eigenvalues --- 0.16078 0.16887 0.17816 0.18567 0.22620 Eigenvalues --- 0.23815 0.24991 0.25899 0.27127 0.30424 Eigenvalues --- 0.34293 0.34340 0.34508 0.34891 0.35833 Eigenvalues --- 0.37948 0.43830 0.43938 0.52912 0.58384 Eigenvalues --- 0.61406 0.68746 0.74476 0.95517 1.00984 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.02864 0.47958 -0.86707 -0.09777 0.59766 DIIS coeff's: 0.08022 -0.15190 -0.03787 -0.08294 0.04860 DIIS coeff's: 0.00285 Cosine: 0.901 > 0.500 Length: 0.999 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01032677 RMS(Int)= 0.00006864 Iteration 2 RMS(Cart)= 0.00009719 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77941 -0.00006 0.00039 -0.00021 0.00018 2.77959 R2 1.92568 0.00005 0.00001 0.00013 0.00014 1.92582 R3 1.92534 0.00001 0.00003 0.00005 0.00008 1.92542 R4 2.89147 0.00032 0.00028 0.00082 0.00109 2.89256 R5 2.89593 0.00008 0.00094 -0.00074 0.00020 2.89613 R6 2.09036 -0.00009 -0.00052 0.00006 -0.00047 2.08990 R7 2.29034 0.00015 0.00055 -0.00015 0.00041 2.29075 R8 2.54679 -0.00100 -0.00182 -0.00078 -0.00260 2.54419 R9 2.89190 0.00033 0.00071 0.00032 0.00102 2.89292 R10 2.07797 -0.00000 -0.00010 0.00017 0.00007 2.07804 R11 2.06247 -0.00001 0.00004 -0.00021 -0.00017 2.06230 R12 2.30664 -0.00029 -0.00057 0.00008 -0.00049 2.30615 R13 2.58671 0.00062 0.00080 0.00067 0.00147 2.58818 R14 1.90900 0.00008 0.00089 -0.00038 0.00051 1.90951 R15 1.90458 -0.00006 0.00072 -0.00045 0.00027 1.90485 R16 1.84361 0.00068 0.00132 0.00022 0.00154 1.84515 A1 1.90108 0.00006 -0.00044 0.00038 -0.00007 1.90101 A2 1.91071 -0.00004 -0.00024 -0.00006 -0.00031 1.91040 A3 1.86851 -0.00003 -0.00020 -0.00033 -0.00055 1.86796 A4 1.83766 -0.00004 -0.00053 0.00034 -0.00018 1.83748 A5 1.91042 0.00007 -0.00009 -0.00026 -0.00034 1.91008 A6 1.95630 -0.00006 -0.00020 0.00029 0.00009 1.95639 A7 2.00632 -0.00003 0.00035 -0.00026 0.00011 2.00642 A8 1.83274 -0.00001 -0.00124 0.00046 -0.00079 1.83195 A9 1.91931 0.00006 0.00157 -0.00050 0.00106 1.92037 A10 2.14356 -0.00027 -0.00121 -0.00027 -0.00146 2.14209 A11 1.98870 -0.00009 0.00025 -0.00043 -0.00017 1.98853 A12 2.15050 0.00035 0.00090 0.00070 0.00162 2.15212 A13 2.06029 0.00034 -0.00116 0.00073 -0.00042 2.05987 A14 1.88768 -0.00002 -0.00107 0.00069 -0.00040 1.88728 A15 1.91335 -0.00014 0.00071 -0.00148 -0.00075 1.91260 A16 1.86598 -0.00016 0.00117 -0.00032 0.00085 1.86682 A17 1.86278 -0.00009 -0.00014 0.00023 0.00012 1.86289 A18 1.86453 0.00003 0.00065 0.00012 0.00078 1.86531 A19 2.11737 -0.00013 0.00145 -0.00049 0.00096 2.11833 A20 2.03834 0.00022 -0.00108 0.00054 -0.00053 2.03781 A21 2.12647 -0.00009 -0.00028 -0.00006 -0.00033 2.12614 A22 2.05271 -0.00005 -0.00063 0.00031 -0.00029 2.05241 A23 2.16136 0.00010 0.00054 -0.00008 0.00048 2.16184 A24 2.06873 -0.00004 -0.00005 -0.00015 -0.00018 2.06855 A25 1.85961 0.00004 0.00062 0.00004 0.00066 1.86026 D1 -1.01972 0.00002 0.00110 0.00054 0.00164 -1.01808 D2 3.09775 0.00005 0.00102 0.00079 0.00181 3.09956 D3 0.96332 -0.00004 -0.00078 0.00141 0.00064 0.96397 D4 -3.05745 0.00004 0.00175 0.00076 0.00250 -3.05494 D5 1.06002 0.00006 0.00167 0.00101 0.00268 1.06270 D6 -1.07440 -0.00002 -0.00013 0.00163 0.00151 -1.07290 D7 1.24339 -0.00006 0.00434 -0.00170 0.00264 1.24603 D8 -1.86766 -0.00005 0.00484 -0.00164 0.00319 -1.86447 D9 -2.93599 -0.00002 0.00409 -0.00194 0.00215 -2.93384 D10 0.23614 -0.00001 0.00460 -0.00188 0.00270 0.23884 D11 -0.82451 0.00003 0.00536 -0.00240 0.00298 -0.82153 D12 2.34762 0.00004 0.00586 -0.00234 0.00353 2.35115 D13 3.12119 -0.00002 -0.00459 -0.00210 -0.00670 3.11449 D14 -1.04248 -0.00000 -0.00474 -0.00144 -0.00619 -1.04868 D15 0.98440 -0.00005 -0.00418 -0.00171 -0.00589 0.97851 D16 1.05783 -0.00000 -0.00410 -0.00219 -0.00629 1.05154 D17 -3.10584 0.00002 -0.00426 -0.00153 -0.00579 -3.11162 D18 -1.07895 -0.00003 -0.00370 -0.00179 -0.00549 -1.08444 D19 -1.00562 -0.00001 -0.00386 -0.00224 -0.00611 -1.01173 D20 1.11390 0.00001 -0.00402 -0.00158 -0.00560 1.10830 D21 3.14078 -0.00004 -0.00346 -0.00185 -0.00530 3.13548 D22 3.10754 -0.00002 0.00060 -0.00047 0.00012 3.10766 D23 -0.00338 -0.00000 0.00112 -0.00039 0.00074 -0.00264 D24 -2.66734 0.00012 0.01928 0.00464 0.02393 -2.64341 D25 0.52151 0.00003 0.01658 0.00487 0.02145 0.54296 D26 1.48525 0.00003 0.02058 0.00349 0.02406 1.50931 D27 -1.60909 -0.00006 0.01788 0.00371 0.02158 -1.58751 D28 -0.50514 0.00011 0.01933 0.00338 0.02272 -0.48242 D29 2.68371 0.00002 0.01663 0.00361 0.02024 2.70395 D30 3.12884 0.00001 0.00330 -0.00180 0.00150 3.13034 D31 -0.04331 0.00008 0.00050 0.00148 0.00198 -0.04133 D32 0.03477 -0.00008 0.00051 -0.00155 -0.00103 0.03374 D33 -3.13739 -0.00001 -0.00228 0.00172 -0.00055 -3.13794 Item Value Threshold Converged? Maximum Force 0.000996 0.002500 YES RMS Force 0.000192 0.001667 YES Maximum Displacement 0.049766 0.010000 NO RMS Displacement 0.010332 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470894 0.000000 3 C 2.386036 1.530678 0.000000 4 O 2.958729 2.412275 1.212214 0.000000 5 C 2.452091 1.532564 2.582929 3.710544 0.000000 6 C 3.874595 2.626177 3.207402 4.284536 1.530869 7 O 4.821514 3.704419 4.142807 5.265979 2.403743 8 N 4.373885 2.952184 3.373651 4.177761 2.471302 9 O 3.257626 2.414050 1.346327 2.252657 2.745932 10 H 1.019102 2.043079 2.544749 2.670331 3.338335 11 H 1.018889 2.049420 3.290898 3.874132 2.654169 12 H 2.147144 1.105926 2.107177 2.608931 2.175507 13 H 2.675871 2.146394 3.503004 4.533343 1.099653 14 H 2.662845 2.158920 2.849983 4.037206 1.091322 15 H 5.376287 3.942914 4.198022 4.931725 3.391724 16 H 4.038951 2.639004 3.094720 3.684461 2.673939 17 H 3.980050 3.239534 1.875220 2.292008 3.717051 6 7 8 9 10 6 C 0.000000 7 O 1.220364 0.000000 8 N 1.369605 2.264415 0.000000 9 O 3.044776 3.631196 3.496153 0.000000 10 H 4.646253 5.666926 4.934154 3.634764 0.000000 11 H 4.113313 5.037999 4.630580 4.135776 1.638529 12 H 2.887249 4.090633 2.723734 3.175962 2.401885 13 H 2.129550 2.870945 2.955905 3.824362 3.595128 14 H 2.120548 2.530039 3.311091 2.622308 3.612038 15 H 2.044256 2.485331 1.010467 4.154892 5.920921 16 H 2.104870 3.184481 1.008003 3.587404 4.431546 17 H 3.898882 4.411262 4.188926 0.976413 4.174059 11 12 13 14 15 11 H 0.000000 12 H 2.447215 0.000000 13 H 2.439566 2.506269 0.000000 14 H 2.961215 3.075507 1.759809 0.000000 15 H 5.636865 3.686321 3.842052 4.126948 0.000000 16 H 4.295032 2.076565 3.093017 3.650650 1.734859 17 H 4.925992 3.894510 4.793871 3.569767 4.729959 16 17 16 H 0.000000 17 H 4.231273 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.725748 1.687615 -0.173104 2 6 0 0.734242 0.715194 0.311501 3 6 0 1.315515 -0.658627 -0.031590 4 8 0 2.270247 -1.129745 0.548062 5 6 0 -0.628281 1.017383 -0.321717 6 6 0 -1.801410 0.095906 0.022099 7 8 0 -2.721487 -0.080028 -0.760074 8 7 0 -1.792774 -0.475013 1.267006 9 8 0 0.695057 -1.273905 -1.055827 10 1 0 2.618490 1.504480 0.283013 11 1 0 1.439769 2.627395 0.097387 12 1 0 0.649374 0.722063 1.414144 13 1 0 -0.923506 2.035407 -0.028963 14 1 0 -0.534943 1.014946 -1.409038 15 1 0 -2.566290 -1.077687 1.510930 16 1 0 -1.051290 -0.348204 1.937970 17 1 0 1.166648 -2.116328 -1.201801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4944637 1.1109608 0.9717870 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.8256134793 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -492.425237704 A.U. after 11 cycles Convg = 0.4456D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000165708 RMS 0.000049173 Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.94D-01 RLast= 5.86D-02 DXMaxT set to 9.69D-01 Eigenvalues --- 0.00124 0.00624 0.00737 0.01412 0.02541 Eigenvalues --- 0.03096 0.03215 0.03816 0.03912 0.04262 Eigenvalues --- 0.04428 0.05008 0.05177 0.05425 0.07393 Eigenvalues --- 0.10358 0.13725 0.15766 0.15945 0.16008 Eigenvalues --- 0.16096 0.16689 0.17794 0.18567 0.22530 Eigenvalues --- 0.23324 0.25005 0.26523 0.27941 0.29526 Eigenvalues --- 0.34239 0.34319 0.34359 0.34806 0.35741 Eigenvalues --- 0.38409 0.43801 0.43932 0.50527 0.58897 Eigenvalues --- 0.61391 0.66165 0.74306 0.95101 1.00916 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.00527 0.04536 -0.06032 -0.03827 0.03875 DIIS coeff's: 0.03750 0.00277 -0.02002 -0.00698 -0.00936 DIIS coeff's: 0.00363 0.00169 Cosine: 0.968 > 0.500 Length: 1.096 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00118716 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77959 -0.00009 -0.00003 -0.00017 -0.00020 2.77939 R2 1.92582 0.00001 0.00001 0.00003 0.00004 1.92586 R3 1.92542 0.00001 0.00001 0.00002 0.00003 1.92545 R4 2.89256 0.00012 0.00020 0.00031 0.00051 2.89307 R5 2.89613 0.00005 -0.00010 0.00026 0.00016 2.89628 R6 2.08990 0.00003 -0.00013 0.00017 0.00004 2.08993 R7 2.29075 -0.00007 -0.00001 -0.00000 -0.00001 2.29074 R8 2.54419 -0.00014 -0.00026 -0.00021 -0.00047 2.54372 R9 2.89292 -0.00007 0.00010 -0.00013 -0.00003 2.89289 R10 2.07804 0.00002 -0.00003 0.00007 0.00004 2.07808 R11 2.06230 0.00001 0.00004 -0.00000 0.00003 2.06233 R12 2.30615 -0.00008 -0.00019 0.00007 -0.00012 2.30604 R13 2.58818 0.00002 0.00006 0.00012 0.00018 2.58836 R14 1.90951 -0.00017 -0.00005 -0.00015 -0.00019 1.90931 R15 1.90485 -0.00013 -0.00012 -0.00005 -0.00018 1.90467 R16 1.84515 -0.00004 0.00017 -0.00001 0.00016 1.84531 A1 1.90101 0.00000 -0.00008 0.00004 -0.00005 1.90096 A2 1.91040 0.00000 -0.00001 -0.00002 -0.00003 1.91037 A3 1.86796 -0.00001 -0.00007 -0.00007 -0.00014 1.86782 A4 1.83748 -0.00000 -0.00004 -0.00002 -0.00006 1.83742 A5 1.91008 0.00006 -0.00005 0.00042 0.00037 1.91045 A6 1.95639 -0.00004 0.00010 -0.00041 -0.00031 1.95608 A7 2.00642 -0.00003 0.00003 -0.00004 -0.00000 2.00642 A8 1.83195 0.00000 -0.00020 -0.00001 -0.00021 1.83174 A9 1.92037 0.00001 0.00014 0.00002 0.00016 1.92053 A10 2.14209 -0.00004 -0.00022 -0.00014 -0.00036 2.14174 A11 1.98853 0.00001 0.00007 0.00002 0.00009 1.98861 A12 2.15212 0.00003 0.00015 0.00012 0.00027 2.15240 A13 2.05987 -0.00003 0.00006 0.00004 0.00010 2.05997 A14 1.88728 0.00003 0.00003 0.00024 0.00026 1.88754 A15 1.91260 0.00005 0.00003 0.00028 0.00032 1.91291 A16 1.86682 -0.00001 -0.00014 -0.00025 -0.00040 1.86643 A17 1.86289 -0.00002 0.00008 -0.00024 -0.00015 1.86274 A18 1.86531 -0.00002 -0.00008 -0.00010 -0.00018 1.86513 A19 2.11833 0.00005 -0.00001 0.00012 0.00011 2.11844 A20 2.03781 -0.00014 0.00009 -0.00053 -0.00045 2.03736 A21 2.12614 0.00009 -0.00007 0.00040 0.00033 2.12648 A22 2.05241 0.00002 -0.00008 0.00012 0.00004 2.05245 A23 2.16184 -0.00004 0.00015 -0.00021 -0.00006 2.16179 A24 2.06855 0.00002 -0.00007 0.00016 0.00010 2.06865 A25 1.86026 0.00005 0.00031 0.00006 0.00037 1.86063 D1 -1.01808 0.00001 0.00065 0.00125 0.00190 -1.01618 D2 3.09956 0.00002 0.00066 0.00107 0.00173 3.10128 D3 0.96397 -0.00001 0.00044 0.00103 0.00147 0.96543 D4 -3.05494 0.00001 0.00079 0.00132 0.00211 -3.05284 D5 1.06270 0.00002 0.00080 0.00114 0.00193 1.06463 D6 -1.07290 -0.00000 0.00058 0.00110 0.00168 -1.07122 D7 1.24603 -0.00006 -0.00049 -0.00218 -0.00267 1.24337 D8 -1.86447 -0.00006 -0.00048 -0.00224 -0.00272 -1.86720 D9 -2.93384 -0.00001 -0.00056 -0.00169 -0.00225 -2.93609 D10 0.23884 -0.00001 -0.00055 -0.00176 -0.00230 0.23654 D11 -0.82153 -0.00002 -0.00050 -0.00170 -0.00220 -0.82373 D12 2.35115 -0.00002 -0.00049 -0.00176 -0.00225 2.34890 D13 3.11449 0.00000 0.00051 0.00039 0.00090 3.11538 D14 -1.04868 -0.00001 0.00038 0.00027 0.00066 -1.04802 D15 0.97851 0.00001 0.00032 0.00044 0.00076 0.97927 D16 1.05154 -0.00001 0.00057 0.00014 0.00071 1.05225 D17 -3.11162 -0.00002 0.00045 0.00002 0.00047 -3.11115 D18 -1.08444 -0.00000 0.00039 0.00019 0.00057 -1.08387 D19 -1.01173 0.00000 0.00070 0.00017 0.00087 -1.01086 D20 1.10830 -0.00001 0.00057 0.00005 0.00063 1.10892 D21 3.13548 0.00001 0.00051 0.00022 0.00073 3.13621 D22 3.10766 -0.00001 -0.00023 -0.00012 -0.00034 3.10732 D23 -0.00264 -0.00001 -0.00021 -0.00018 -0.00039 -0.00303 D24 -2.64341 -0.00001 -0.00230 0.00118 -0.00111 -2.64452 D25 0.54296 -0.00000 -0.00244 0.00140 -0.00104 0.54192 D26 1.50931 -0.00002 -0.00225 0.00105 -0.00121 1.50811 D27 -1.58751 -0.00001 -0.00239 0.00126 -0.00113 -1.58864 D28 -0.48242 0.00002 -0.00214 0.00139 -0.00074 -0.48316 D29 2.70395 0.00002 -0.00228 0.00161 -0.00067 2.70328 D30 3.13034 -0.00006 -0.00008 -0.00169 -0.00177 3.12858 D31 -0.04133 0.00004 0.00044 0.00123 0.00167 -0.03967 D32 0.03374 -0.00005 -0.00022 -0.00147 -0.00168 0.03205 D33 -3.13794 0.00005 0.00030 0.00145 0.00175 -3.13619 Item Value Threshold Converged? Maximum Force 0.000166 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.005369 0.010000 YES RMS Displacement 0.001187 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0191 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0189 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5307 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.5326 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.1059 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2122 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.3463 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.5309 -DE/DX = -0.0001 ! ! R10 R(5,13) 1.0997 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0913 -DE/DX = 0.0 ! ! R12 R(6,7) 1.2204 -DE/DX = -0.0001 ! ! R13 R(6,8) 1.3696 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0105 -DE/DX = -0.0002 ! ! R15 R(8,16) 1.008 -DE/DX = -0.0001 ! ! R16 R(9,17) 0.9764 -DE/DX = 0.0 ! ! A1 A(2,1,10) 108.9198 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.4579 -DE/DX = 0.0 ! ! A3 A(10,1,11) 107.0261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.2798 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.4395 -DE/DX = 0.0001 ! ! A6 A(1,2,12) 112.0928 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.9595 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.9629 -DE/DX = 0.0 ! ! A9 A(5,2,12) 110.0292 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.7329 -DE/DX = 0.0 ! ! A11 A(2,3,9) 113.9341 -DE/DX = 0.0 ! ! A12 A(4,3,9) 123.3075 -DE/DX = 0.0 ! ! A13 A(2,5,6) 118.0219 -DE/DX = 0.0 ! ! A14 A(2,5,13) 108.1333 -DE/DX = 0.0 ! ! A15 A(2,5,14) 109.5836 -DE/DX = 0.0001 ! ! A16 A(6,5,13) 106.9612 -DE/DX = 0.0 ! ! A17 A(6,5,14) 106.736 -DE/DX = 0.0 ! ! A18 A(13,5,14) 106.8745 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.3715 -DE/DX = 0.0 ! ! A20 A(5,6,8) 116.758 -DE/DX = -0.0001 ! ! A21 A(7,6,8) 121.819 -DE/DX = 0.0001 ! ! A22 A(6,8,15) 117.5947 -DE/DX = 0.0 ! ! A23 A(6,8,16) 123.8645 -DE/DX = 0.0 ! ! A24 A(15,8,16) 118.5191 -DE/DX = 0.0 ! ! A25 A(3,9,17) 106.5853 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -58.3318 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) 177.5916 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) 55.2311 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -175.0353 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 60.8881 -DE/DX = 0.0 ! ! D6 D(11,1,2,12) -61.4724 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 71.3924 -DE/DX = -0.0001 ! ! D8 D(1,2,3,9) -106.8264 -DE/DX = -0.0001 ! ! D9 D(5,2,3,4) -168.0967 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) 13.6845 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -47.0702 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 134.711 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 178.4469 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -60.0848 -DE/DX = 0.0 ! ! D15 D(1,2,5,14) 56.0644 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 60.2488 -DE/DX = 0.0 ! ! D17 D(3,2,5,13) -178.283 -DE/DX = 0.0 ! ! D18 D(3,2,5,14) -62.1337 -DE/DX = 0.0 ! ! D19 D(12,2,5,6) -57.9676 -DE/DX = 0.0 ! ! D20 D(12,2,5,13) 63.5007 -DE/DX = 0.0 ! ! D21 D(12,2,5,14) 179.6499 -DE/DX = 0.0 ! ! D22 D(2,3,9,17) 178.056 -DE/DX = 0.0 ! ! D23 D(4,3,9,17) -0.1511 -DE/DX = 0.0 ! ! D24 D(2,5,6,7) -151.456 -DE/DX = 0.0 ! ! D25 D(2,5,6,8) 31.1092 -DE/DX = 0.0 ! ! D26 D(13,5,6,7) 86.4772 -DE/DX = 0.0 ! ! D27 D(13,5,6,8) -90.9576 -DE/DX = 0.0 ! ! D28 D(14,5,6,7) -27.6404 -DE/DX = 0.0 ! ! D29 D(14,5,6,8) 154.9248 -DE/DX = 0.0 ! ! D30 D(5,6,8,15) 179.3554 -DE/DX = -0.0001 ! ! D31 D(5,6,8,16) -2.3681 -DE/DX = 0.0 ! ! D32 D(7,6,8,15) 1.9329 -DE/DX = 0.0 ! ! D33 D(7,6,8,16) -179.7906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470894 0.000000 3 C 2.386036 1.530678 0.000000 4 O 2.958729 2.412275 1.212214 0.000000 5 C 2.452091 1.532564 2.582929 3.710544 0.000000 6 C 3.874595 2.626177 3.207402 4.284536 1.530869 7 O 4.821514 3.704419 4.142807 5.265979 2.403743 8 N 4.373885 2.952184 3.373651 4.177761 2.471302 9 O 3.257626 2.414050 1.346327 2.252657 2.745932 10 H 1.019102 2.043079 2.544749 2.670331 3.338335 11 H 1.018889 2.049420 3.290898 3.874132 2.654169 12 H 2.147144 1.105926 2.107177 2.608931 2.175507 13 H 2.675871 2.146394 3.503004 4.533343 1.099653 14 H 2.662845 2.158920 2.849983 4.037206 1.091322 15 H 5.376287 3.942914 4.198022 4.931725 3.391724 16 H 4.038951 2.639004 3.094720 3.684461 2.673939 17 H 3.980050 3.239534 1.875220 2.292008 3.717051 6 7 8 9 10 6 C 0.000000 7 O 1.220364 0.000000 8 N 1.369605 2.264415 0.000000 9 O 3.044776 3.631196 3.496153 0.000000 10 H 4.646253 5.666926 4.934154 3.634764 0.000000 11 H 4.113313 5.037999 4.630580 4.135776 1.638529 12 H 2.887249 4.090633 2.723734 3.175962 2.401885 13 H 2.129550 2.870945 2.955905 3.824362 3.595128 14 H 2.120548 2.530039 3.311091 2.622308 3.612038 15 H 2.044256 2.485331 1.010467 4.154892 5.920921 16 H 2.104870 3.184481 1.008003 3.587404 4.431546 17 H 3.898882 4.411262 4.188926 0.976413 4.174059 11 12 13 14 15 11 H 0.000000 12 H 2.447215 0.000000 13 H 2.439566 2.506269 0.000000 14 H 2.961215 3.075507 1.759809 0.000000 15 H 5.636865 3.686321 3.842052 4.126948 0.000000 16 H 4.295032 2.076565 3.093017 3.650650 1.734859 17 H 4.925992 3.894510 4.793871 3.569767 4.729959 16 17 16 H 0.000000 17 H 4.231273 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.725748 1.687615 -0.173104 2 6 0 0.734242 0.715194 0.311501 3 6 0 1.315515 -0.658627 -0.031590 4 8 0 2.270247 -1.129745 0.548062 5 6 0 -0.628281 1.017383 -0.321717 6 6 0 -1.801410 0.095906 0.022099 7 8 0 -2.721487 -0.080028 -0.760074 8 7 0 -1.792774 -0.475013 1.267006 9 8 0 0.695057 -1.273905 -1.055827 10 1 0 2.618490 1.504480 0.283013 11 1 0 1.439769 2.627395 0.097387 12 1 0 0.649374 0.722063 1.414144 13 1 0 -0.923506 2.035407 -0.028963 14 1 0 -0.534943 1.014946 -1.409038 15 1 0 -2.566290 -1.077687 1.510930 16 1 0 -1.051290 -0.348204 1.937970 17 1 0 1.166648 -2.116328 -1.201801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4944637 1.1109608 0.9717870 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20957 -19.14994 -19.10729 -14.35969 -14.33536 Alpha occ. eigenvalues -- -10.33110 -10.29067 -10.24911 -10.20089 -1.11811 Alpha occ. eigenvalues -- -1.02835 -1.02655 -0.91095 -0.90118 -0.77254 Alpha occ. eigenvalues -- -0.69149 -0.61483 -0.59027 -0.55136 -0.52489 Alpha occ. eigenvalues -- -0.49596 -0.49096 -0.46580 -0.44249 -0.44132 Alpha occ. eigenvalues -- -0.42547 -0.40202 -0.39311 -0.38126 -0.36501 Alpha occ. eigenvalues -- -0.32785 -0.28698 -0.26659 -0.25770 -0.24606 Alpha virt. eigenvalues -- -0.00626 0.02975 0.05181 0.07387 0.08695 Alpha virt. eigenvalues -- 0.11485 0.12366 0.16177 0.16537 0.19311 Alpha virt. eigenvalues -- 0.20460 0.21294 0.23921 0.26787 0.30636 Alpha virt. eigenvalues -- 0.33945 0.34665 0.40788 0.48847 0.52555 Alpha virt. eigenvalues -- 0.53559 0.58294 0.59041 0.60512 0.63530 Alpha virt. eigenvalues -- 0.65671 0.66522 0.68115 0.69379 0.69803 Alpha virt. eigenvalues -- 0.71552 0.73079 0.76936 0.77118 0.79325 Alpha virt. eigenvalues -- 0.82127 0.83569 0.85011 0.86797 0.88789 Alpha virt. eigenvalues -- 0.90465 0.90768 0.92672 0.93766 0.94489 Alpha virt. eigenvalues -- 0.97297 1.01689 1.03977 1.04543 1.04739 Alpha virt. eigenvalues -- 1.07823 1.09530 1.13681 1.21151 1.22480 Alpha virt. eigenvalues -- 1.30079 1.33121 1.35074 1.38057 1.40940 Alpha virt. eigenvalues -- 1.41883 1.48432 1.57218 1.63252 1.64043 Alpha virt. eigenvalues -- 1.66449 1.67845 1.72699 1.74902 1.76589 Alpha virt. eigenvalues -- 1.77855 1.80954 1.82844 1.83453 1.86365 Alpha virt. eigenvalues -- 1.87019 1.90322 1.92928 1.95872 1.97363 Alpha virt. eigenvalues -- 1.97882 2.03805 2.07777 2.12003 2.17312 Alpha virt. eigenvalues -- 2.18561 2.21817 2.26514 2.32158 2.32914 Alpha virt. eigenvalues -- 2.37395 2.40073 2.44820 2.51243 2.53991 Alpha virt. eigenvalues -- 2.59060 2.61808 2.64747 2.67627 2.72535 Alpha virt. eigenvalues -- 2.75358 2.80374 2.90890 2.97553 3.00207 Alpha virt. eigenvalues -- 3.07271 3.10563 3.75311 3.81233 3.86753 Alpha virt. eigenvalues -- 4.05854 4.17754 4.21321 4.35178 4.51858 Alpha virt. eigenvalues -- 4.68449 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.719464 2 C -0.059780 3 C 0.600343 4 O -0.471410 5 C -0.357035 6 C 0.601402 7 O -0.504368 8 N -0.755452 9 O -0.547266 10 H 0.318223 11 H 0.306544 12 H 0.128244 13 H 0.162413 14 H 0.204587 15 H 0.343553 16 H 0.334356 17 H 0.415110 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.094696 2 C 0.068464 3 C 0.600343 4 O -0.471410 5 C 0.009965 6 C 0.601402 7 O -0.504368 8 N -0.077542 9 O -0.132157 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1261.0220 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2594 Y= 0.5807 Z= 3.0129 Tot= 3.3168 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H8N2O3\MILO\20-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_asparagine_3452\\0,1\N,1.059319803 3,-2.1064519852,-0.5449020434\C,0.6387681652,-0.6975845103,-0.50298970 78\C,1.2325401921,-0.1377235656,0.7919868736\O,2.4191044716,0.06486312 42,0.9351162022\C,-0.8885589947,-0.6180576854,-0.601477145\C,-1.542215 2675,0.7648676193,-0.539736351\O,-2.6727256778,0.9143821619,-0.1051324 243\N,-0.8183287908,1.8121589447,-1.0446994739\O,0.3243550636,0.071298 2788,1.7636384251\H,2.0772395816,-2.1483440562,-0.5193623938\H,0.76567 09152,-2.5221977161,-1.4275459808\H,1.102000668,-0.1010165465,-1.31082 23736\H,-1.1943762666,-1.0752065192,-1.5536990139\H,-1.3379742939,-1.2 139047438,0.1947491696\H,-1.241888021,2.7292203403,-1.0194286475\H,0.1 154128592,1.7233035061,-1.4138906908\H,0.8179020404,0.394837352,2.5415 309094\\Version=IA64L-G03RevC.02\State=1-A\HF=-492.4252377\RMSD=4.456e -09\RMSF=7.875e-05\Dipole=0.9549988,0.2121,-0.8636134\PG=C01 [X(C4H8N2 O3)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 5 minutes 28.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:55:26 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4782.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- L_asparagine_3452 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.0593198033,-2.1064519852,-0.5449020434 C,0,0.6387681652,-0.6975845103,-0.5029897078 C,0,1.2325401921,-0.1377235656,0.7919868736 O,0,2.4191044716,0.0648631242,0.9351162022 C,0,-0.8885589947,-0.6180576854,-0.601477145 C,0,-1.5422152675,0.7648676193,-0.539736351 O,0,-2.6727256778,0.9143821619,-0.1051324243 N,0,-0.8183287908,1.8121589447,-1.0446994739 O,0,0.3243550636,0.0712982788,1.7636384251 H,0,2.0772395816,-2.1483440562,-0.5193623938 H,0,0.7656709152,-2.5221977161,-1.4275459808 H,0,1.102000668,-0.1010165465,-1.3108223736 H,0,-1.1943762666,-1.0752065192,-1.5536990139 H,0,-1.3379742939,-1.2139047438,0.1947491696 H,0,-1.241888021,2.7292203403,-1.0194286475 H,0,0.1154128592,1.7233035061,-1.4138906908 H,0,0.8179020404,0.394837352,2.5415309094 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470894 0.000000 3 C 2.386036 1.530678 0.000000 4 O 2.958729 2.412275 1.212214 0.000000 5 C 2.452091 1.532564 2.582929 3.710544 0.000000 6 C 3.874595 2.626177 3.207402 4.284536 1.530869 7 O 4.821514 3.704419 4.142807 5.265979 2.403743 8 N 4.373885 2.952184 3.373651 4.177761 2.471302 9 O 3.257626 2.414050 1.346327 2.252657 2.745932 10 H 1.019102 2.043079 2.544749 2.670331 3.338335 11 H 1.018889 2.049420 3.290898 3.874132 2.654169 12 H 2.147144 1.105926 2.107177 2.608931 2.175507 13 H 2.675871 2.146394 3.503004 4.533343 1.099653 14 H 2.662845 2.158920 2.849983 4.037206 1.091322 15 H 5.376287 3.942914 4.198022 4.931725 3.391724 16 H 4.038951 2.639004 3.094720 3.684461 2.673939 17 H 3.980050 3.239534 1.875220 2.292008 3.717051 6 7 8 9 10 6 C 0.000000 7 O 1.220364 0.000000 8 N 1.369605 2.264415 0.000000 9 O 3.044776 3.631196 3.496153 0.000000 10 H 4.646253 5.666926 4.934154 3.634764 0.000000 11 H 4.113313 5.037999 4.630580 4.135776 1.638529 12 H 2.887249 4.090633 2.723734 3.175962 2.401885 13 H 2.129550 2.870945 2.955905 3.824362 3.595128 14 H 2.120548 2.530039 3.311091 2.622308 3.612038 15 H 2.044256 2.485331 1.010467 4.154892 5.920921 16 H 2.104870 3.184481 1.008003 3.587404 4.431546 17 H 3.898882 4.411262 4.188926 0.976413 4.174059 11 12 13 14 15 11 H 0.000000 12 H 2.447215 0.000000 13 H 2.439566 2.506269 0.000000 14 H 2.961215 3.075507 1.759809 0.000000 15 H 5.636865 3.686321 3.842052 4.126948 0.000000 16 H 4.295032 2.076565 3.093017 3.650650 1.734859 17 H 4.925992 3.894510 4.793871 3.569767 4.729959 16 17 16 H 0.000000 17 H 4.231273 0.000000 Framework group C1[X(C4H8N2O3)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.725748 1.687615 -0.173104 2 6 0 0.734242 0.715194 0.311501 3 6 0 1.315515 -0.658627 -0.031590 4 8 0 2.270247 -1.129745 0.548062 5 6 0 -0.628281 1.017383 -0.321717 6 6 0 -1.801410 0.095906 0.022099 7 8 0 -2.721487 -0.080028 -0.760074 8 7 0 -1.792774 -0.475013 1.267006 9 8 0 0.695057 -1.273905 -1.055827 10 1 0 2.618490 1.504480 0.283013 11 1 0 1.439769 2.627395 0.097387 12 1 0 0.649374 0.722063 1.414144 13 1 0 -0.923506 2.035407 -0.028963 14 1 0 -0.534943 1.014946 -1.409038 15 1 0 -2.566290 -1.077687 1.510930 16 1 0 -1.051290 -0.348204 1.937970 17 1 0 1.166648 -2.116328 -1.201801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4944637 1.1109608 0.9717870 121 basis functions, 183 primitive gaussians, 121 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.8256134793 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -489.218473137 A.U. after 12 cycles Convg = 0.7236D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 121 NOA= 35 NOB= 35 NVA= 86 NVB= 86 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 239.8402 Anisotropy = 37.0720 XX= 263.6209 YX= -6.6708 ZX= 4.0874 XY= 2.2870 YY= 253.8657 ZY= -7.1642 XZ= -1.2545 YZ= -22.7815 ZZ= 202.0341 Eigenvalues: 198.0099 256.9558 264.5549 2 C Isotropic = 154.8219 Anisotropy = 9.1846 XX= 154.7223 YX= 6.3949 ZX= -0.7752 XY= -1.0566 YY= 159.3423 ZY= -1.1163 XZ= 0.0526 YZ= -2.9636 ZZ= 150.4012 Eigenvalues: 149.9464 153.5743 160.9450 3 C Isotropic = 50.6505 Anisotropy = 92.1055 XX= 94.5249 YX= -7.9160 ZX= -25.3351 XY= 9.0746 YY= 17.0789 ZY= -59.0788 XZ= -14.5625 YZ= -76.0319 ZZ= 40.3476 Eigenvalues: -40.9882 80.8855 112.0541 4 O Isotropic = -55.8690 Anisotropy = 540.7210 XX= -43.1018 YX= 128.1894 ZX= -240.1468 XY= 154.0211 YY= -99.3329 ZY= -134.2735 XZ= -242.9248 YZ= -143.6699 ZZ= -25.1724 Eigenvalues: -276.1196 -196.0991 304.6116 5 C Isotropic = 168.8776 Anisotropy = 35.2845 XX= 186.3247 YX= 14.2243 ZX= -0.8556 XY= 13.4797 YY= 159.7312 ZY= -9.4863 XZ= 2.5563 YZ= -6.1438 ZZ= 160.5769 Eigenvalues: 148.9211 165.3111 192.4006 6 C Isotropic = 61.0298 Anisotropy = 101.5136 XX= 71.6797 YX= -45.6861 ZX= 18.4847 XY= -48.8551 YY= 73.9262 ZY= 51.1588 XZ= 26.1165 YZ= 57.5515 ZZ= 37.4834 Eigenvalues: -24.4645 78.8484 128.7055 7 O Isotropic = -63.7176 Anisotropy = 599.6893 XX= -121.5520 YX= -189.9823 ZX= -172.0012 XY= -202.3259 YY= 146.2836 ZY= 143.9794 XZ= -201.2953 YZ= 144.5759 ZZ= -215.8844 Eigenvalues: -361.3600 -165.8680 336.0753 8 N Isotropic = 185.2878 Anisotropy = 106.2674 XX= 128.6066 YX= -29.8381 ZX= -29.3694 XY= -17.8982 YY= 200.2765 ZY= -25.0505 XZ= -56.5016 YZ= -45.9853 ZZ= 226.9804 Eigenvalues: 99.8828 199.8480 256.1328 9 O Isotropic = 155.8801 Anisotropy = 156.8919 XX= 126.3814 YX= 140.9916 ZX= 27.5811 XY= 69.8214 YY= 104.7992 ZY= -0.5907 XZ= -26.3482 YZ= 83.2527 ZZ= 236.4596 Eigenvalues: 5.6012 201.5643 260.4747 10 H Isotropic = 31.3214 Anisotropy = 15.4247 XX= 40.0794 YX= -0.4095 ZX= 5.8250 XY= 1.0784 YY= 28.9249 ZY= -0.9737 XZ= 4.2517 YZ= -1.1492 ZZ= 24.9600 Eigenvalues: 23.2179 29.1418 41.6046 11 H Isotropic = 32.1124 Anisotropy = 14.5362 XX= 30.1774 YX= -0.0400 ZX= -0.1358 XY= -0.9741 YY= 41.6067 ZY= 2.3326 XZ= 0.0431 YZ= 1.1314 ZZ= 24.5530 Eigenvalues: 24.3789 30.1551 41.8031 12 H Isotropic = 28.6607 Anisotropy = 6.6068 XX= 28.0509 YX= 1.0970 ZX= -1.5959 XY= 2.3069 YY= 25.4575 ZY= -0.8072 XZ= -1.0806 YZ= -0.8515 ZZ= 32.4737 Eigenvalues: 24.6116 28.3054 33.0652 13 H Isotropic = 29.7384 Anisotropy = 6.9745 XX= 30.0670 YX= -1.6281 ZX= 0.2837 XY= -1.7721 YY= 33.6485 ZY= 0.8466 XZ= -0.3176 YZ= 0.7256 ZZ= 25.4998 Eigenvalues: 25.4198 29.4074 34.3881 14 H Isotropic = 29.1174 Anisotropy = 6.4646 XX= 28.0977 YX= 0.3870 ZX= 0.4556 XY= -0.4492 YY= 26.1396 ZY= -1.6944 XZ= 1.4983 YZ= -0.2643 ZZ= 33.1149 Eigenvalues: 25.9994 27.9257 33.4271 15 H Isotropic = 28.1885 Anisotropy = 15.3010 XX= 29.3742 YX= 4.3602 ZX= -3.8184 XY= 6.2193 YY= 29.0456 ZY= -3.1816 XZ= -7.3543 YZ= -5.0673 ZZ= 26.1456 Eigenvalues: 21.9407 24.2356 38.3891 16 H Isotropic = 27.4786 Anisotropy = 8.6129 XX= 28.1398 YX= 1.0094 ZX= 2.5473 XY= 1.8804 YY= 22.3744 ZY= -2.5370 XZ= 1.9237 YZ= -2.3626 ZZ= 31.9215 Eigenvalues: 21.2202 27.9950 33.2205 17 H Isotropic = 26.4593 Anisotropy = 13.0900 XX= 22.5774 YX= -0.0591 ZX= -2.6685 XY= -2.0783 YY= 32.0934 ZY= 4.1688 XZ= -4.4108 YZ= 5.9035 ZZ= 24.7071 Eigenvalues: 19.4770 24.7149 35.1859 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17412 -19.11740 -19.07131 -14.33479 -14.31048 Alpha occ. eigenvalues -- -10.31813 -10.27554 -10.23625 -10.18760 -1.15727 Alpha occ. eigenvalues -- -1.06983 -1.06503 -0.93726 -0.92262 -0.79490 Alpha occ. eigenvalues -- -0.71170 -0.62829 -0.60338 -0.56148 -0.53955 Alpha occ. eigenvalues -- -0.50482 -0.49664 -0.47264 -0.45195 -0.44976 Alpha occ. eigenvalues -- -0.43682 -0.40725 -0.39537 -0.38450 -0.37131 Alpha occ. eigenvalues -- -0.32699 -0.28927 -0.26427 -0.25186 -0.24450 Alpha virt. eigenvalues -- 0.01027 0.05024 0.08884 0.11667 0.12912 Alpha virt. eigenvalues -- 0.15598 0.16097 0.19598 0.20487 0.22622 Alpha virt. eigenvalues -- 0.23452 0.24538 0.27835 0.30197 0.34899 Alpha virt. eigenvalues -- 0.40566 0.41518 0.48623 0.68193 0.71082 Alpha virt. eigenvalues -- 0.73064 0.75296 0.77279 0.79223 0.80821 Alpha virt. eigenvalues -- 0.82220 0.84798 0.90035 0.91167 0.95479 Alpha virt. eigenvalues -- 0.96985 0.98345 1.00719 1.04076 1.06704 Alpha virt. eigenvalues -- 1.09453 1.11311 1.12833 1.16495 1.19988 Alpha virt. eigenvalues -- 1.26513 1.29724 1.31620 1.38141 1.42495 Alpha virt. eigenvalues -- 1.46717 1.55133 1.59527 1.60274 1.61666 Alpha virt. eigenvalues -- 1.64339 1.66203 1.67037 1.74705 1.78388 Alpha virt. eigenvalues -- 1.91319 1.91828 1.98515 2.04095 2.05027 Alpha virt. eigenvalues -- 2.08993 2.17341 2.18835 2.21773 2.24043 Alpha virt. eigenvalues -- 2.26353 2.27894 2.30833 2.39771 2.40969 Alpha virt. eigenvalues -- 2.43569 2.50843 2.57507 2.58139 2.61335 Alpha virt. eigenvalues -- 2.63114 2.68283 2.74999 2.76628 2.84916 Alpha virt. eigenvalues -- 2.89852 2.95852 3.01561 3.19472 3.38235 Alpha virt. eigenvalues -- 3.49018 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.471779 2 C -0.189378 3 C 0.705623 4 O -0.503481 5 C -0.331439 6 C 0.641091 7 O -0.515951 8 N -0.610708 9 O -0.457214 10 H 0.205030 11 H 0.198089 12 H 0.152932 13 H 0.185296 14 H 0.226604 15 H 0.248938 16 H 0.228790 17 H 0.287555 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.068659 2 C -0.036446 3 C 0.705623 4 O -0.503481 5 C 0.080462 6 C 0.641091 7 O -0.515951 8 N -0.132980 9 O -0.169659 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1260.2108 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3449 Y= 0.4889 Z= 3.0763 Tot= 3.3928 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H8N2O3\MILO\20-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_asparagine_3452\\0, 1\N,0,1.0593198033,-2.1064519852,-0.5449020434\C,0,0.6387681652,-0.697 5845103,-0.5029897078\C,0,1.2325401921,-0.1377235656,0.7919868736\O,0, 2.4191044716,0.0648631242,0.9351162022\C,0,-0.8885589947,-0.6180576854 ,-0.601477145\C,0,-1.5422152675,0.7648676193,-0.539736351\O,0,-2.67272 56778,0.9143821619,-0.1051324243\N,0,-0.8183287908,1.8121589447,-1.044 6994739\O,0,0.3243550636,0.0712982788,1.7636384251\H,0,2.0772395816,-2 .1483440562,-0.5193623938\H,0,0.7656709152,-2.5221977161,-1.4275459808 \H,0,1.102000668,-0.1010165465,-1.3108223736\H,0,-1.1943762666,-1.0752 065192,-1.5536990139\H,0,-1.3379742939,-1.2139047438,0.1947491696\H,0, -1.241888021,2.7292203403,-1.0194286475\H,0,0.1154128592,1.7233035061, -1.4138906908\H,0,0.8179020404,0.394837352,2.5415309094\\Version=IA64L -G03RevC.02\State=1-A\HF=-489.2184731\RMSD=7.236e-09\Dipole=1.0027624, 0.2357445,-0.8489415\PG=C01 [X(C4H8N2O3)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:55:57 2006.