Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-11131.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11132. 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 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ------------------------------------ 4_2_aminoethyl_morpholine_cid_408285 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.7083 -0.7072 -0.0587 N 3.4208 0.569 -1.2643 N -0.1369 0.2635 0.1718 C 2.4042 0.1418 -0.2975 C 1.0156 0.7246 -0.6562 C -1.8102 -1.6504 0.543 C -2.6594 0.6095 0.5107 C -0.3334 -1.193 0.4307 C -1.2361 1.2271 0.4757 H 4.285 0.076 -1.0308 H 3.1242 0.2223 -2.1792 H 2.7051 0.4736 0.6985 H 2.3944 -0.9487 -0.3066 H 0.7824 0.4877 -1.6969 H 1.1175 1.812 -0.5933 H -1.9498 -2.6018 0.0237 H -2.0873 -1.8239 1.5876 H -3.3529 1.2253 -0.0669 H -3.0465 0.5865 1.5342 H 0.196 -1.4407 1.3544 H 0.1289 -1.7769 -0.3693 H -1.0101 1.6818 1.4436 H -1.2435 2.0419 -0.2543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4347 estimate D2E/DX2 ! ! R2 R(1,7) 1.4354 estimate D2E/DX2 ! ! R3 R(2,4) 1.4665 estimate D2E/DX2 ! ! R4 R(2,10) 1.022 estimate D2E/DX2 ! ! R5 R(2,11) 1.0224 estimate D2E/DX2 ! ! R6 R(3,5) 1.4921 estimate D2E/DX2 ! ! R7 R(3,8) 1.4923 estimate D2E/DX2 ! ! R8 R(3,9) 1.493 estimate D2E/DX2 ! ! R9 R(4,5) 1.5481 estimate D2E/DX2 ! ! R10 R(4,12) 1.0921 estimate D2E/DX2 ! ! R11 R(4,13) 1.0906 estimate D2E/DX2 ! ! R12 R(5,14) 1.0925 estimate D2E/DX2 ! ! R13 R(5,15) 1.094 estimate D2E/DX2 ! ! R14 R(6,8) 1.5501 estimate D2E/DX2 ! ! R15 R(6,16) 1.0929 estimate D2E/DX2 ! ! R16 R(6,17) 1.0946 estimate D2E/DX2 ! ! R17 R(7,9) 1.5519 estimate D2E/DX2 ! ! R18 R(7,18) 1.0926 estimate D2E/DX2 ! ! R19 R(7,19) 1.0945 estimate D2E/DX2 ! ! R20 R(8,20) 1.0931 estimate D2E/DX2 ! ! R21 R(8,21) 1.093 estimate D2E/DX2 ! ! R22 R(9,22) 1.093 estimate D2E/DX2 ! ! R23 R(9,23) 1.094 estimate D2E/DX2 ! ! A1 A(6,1,7) 114.5433 estimate D2E/DX2 ! ! A2 A(4,2,10) 107.16 estimate D2E/DX2 ! ! A3 A(4,2,11) 106.8617 estimate D2E/DX2 ! ! A4 A(10,2,11) 106.6307 estimate D2E/DX2 ! ! A5 A(5,3,8) 119.972 estimate D2E/DX2 ! ! A6 A(5,3,9) 118.8263 estimate D2E/DX2 ! ! A7 A(8,3,9) 119.8449 estimate D2E/DX2 ! ! A8 A(2,4,5) 111.062 estimate D2E/DX2 ! ! A9 A(2,4,12) 108.7684 estimate D2E/DX2 ! ! A10 A(2,4,13) 106.9782 estimate D2E/DX2 ! ! A11 A(5,4,12) 110.126 estimate D2E/DX2 ! ! A12 A(5,4,13) 111.4966 estimate D2E/DX2 ! ! A13 A(12,4,13) 108.2936 estimate D2E/DX2 ! ! A14 A(3,5,4) 116.6094 estimate D2E/DX2 ! ! A15 A(3,5,14) 107.2608 estimate D2E/DX2 ! ! A16 A(3,5,15) 110.3164 estimate D2E/DX2 ! ! A17 A(4,5,14) 109.3023 estimate D2E/DX2 ! ! A18 A(4,5,15) 106.101 estimate D2E/DX2 ! ! A19 A(14,5,15) 106.8694 estimate D2E/DX2 ! ! A20 A(1,6,8) 111.8405 estimate D2E/DX2 ! ! A21 A(1,6,16) 107.0429 estimate D2E/DX2 ! ! A22 A(1,6,17) 110.2422 estimate D2E/DX2 ! ! A23 A(8,6,16) 110.1306 estimate D2E/DX2 ! ! A24 A(8,6,17) 110.9225 estimate D2E/DX2 ! ! A25 A(16,6,17) 106.4486 estimate D2E/DX2 ! ! A26 A(1,7,9) 112.79 estimate D2E/DX2 ! ! A27 A(1,7,18) 106.5994 estimate D2E/DX2 ! ! A28 A(1,7,19) 109.8544 estimate D2E/DX2 ! ! A29 A(9,7,18) 110.2371 estimate D2E/DX2 ! ! A30 A(9,7,19) 110.7211 estimate D2E/DX2 ! ! A31 A(18,7,19) 106.3623 estimate D2E/DX2 ! ! A32 A(3,8,6) 115.2149 estimate D2E/DX2 ! ! A33 A(3,8,20) 107.6979 estimate D2E/DX2 ! ! A34 A(3,8,21) 109.7988 estimate D2E/DX2 ! ! A35 A(6,8,20) 109.471 estimate D2E/DX2 ! ! A36 A(6,8,21) 107.3588 estimate D2E/DX2 ! ! A37 A(20,8,21) 107.0138 estimate D2E/DX2 ! ! A38 A(3,9,7) 115.0214 estimate D2E/DX2 ! ! A39 A(3,9,22) 107.2483 estimate D2E/DX2 ! ! A40 A(3,9,23) 110.4778 estimate D2E/DX2 ! ! A41 A(7,9,22) 109.5858 estimate D2E/DX2 ! ! A42 A(7,9,23) 107.7726 estimate D2E/DX2 ! ! A43 A(22,9,23) 106.4069 estimate D2E/DX2 ! ! D1 D(7,1,6,8) -59.4693 estimate D2E/DX2 ! ! D2 D(7,1,6,16) 179.8224 estimate D2E/DX2 ! ! D3 D(7,1,6,17) 64.4373 estimate D2E/DX2 ! ! D4 D(6,1,7,9) 56.4133 estimate D2E/DX2 ! ! D5 D(6,1,7,18) 177.5286 estimate D2E/DX2 ! ! D6 D(6,1,7,19) -67.6253 estimate D2E/DX2 ! ! D7 D(10,2,4,5) -174.1666 estimate D2E/DX2 ! ! D8 D(10,2,4,12) 64.4817 estimate D2E/DX2 ! ! D9 D(10,2,4,13) -52.2858 estimate D2E/DX2 ! ! D10 D(11,2,4,5) -60.1762 estimate D2E/DX2 ! ! D11 D(11,2,4,12) 178.4721 estimate D2E/DX2 ! ! D12 D(11,2,4,13) 61.7046 estimate D2E/DX2 ! ! D13 D(8,3,5,4) -48.4928 estimate D2E/DX2 ! ! D14 D(8,3,5,14) 74.382 estimate D2E/DX2 ! ! D15 D(8,3,5,15) -169.5732 estimate D2E/DX2 ! ! D16 D(9,3,5,4) 144.8215 estimate D2E/DX2 ! ! D17 D(9,3,5,14) -92.3036 estimate D2E/DX2 ! ! D18 D(9,3,5,15) 23.7411 estimate D2E/DX2 ! ! D19 D(5,3,8,6) -146.6181 estimate D2E/DX2 ! ! D20 D(5,3,8,20) 90.9024 estimate D2E/DX2 ! ! D21 D(5,3,8,21) -25.285 estimate D2E/DX2 ! ! D22 D(9,3,8,6) 19.9314 estimate D2E/DX2 ! ! D23 D(9,3,8,20) -102.5481 estimate D2E/DX2 ! ! D24 D(9,3,8,21) 141.2645 estimate D2E/DX2 ! ! D25 D(5,3,9,7) 143.7169 estimate D2E/DX2 ! ! D26 D(5,3,9,22) -94.1239 estimate D2E/DX2 ! ! D27 D(5,3,9,23) 21.4486 estimate D2E/DX2 ! ! D28 D(8,3,9,7) -22.9861 estimate D2E/DX2 ! ! D29 D(8,3,9,22) 99.1731 estimate D2E/DX2 ! ! D30 D(8,3,9,23) -145.2543 estimate D2E/DX2 ! ! D31 D(2,4,5,3) 174.3514 estimate D2E/DX2 ! ! D32 D(2,4,5,14) 52.5418 estimate D2E/DX2 ! ! D33 D(2,4,5,15) -62.364 estimate D2E/DX2 ! ! D34 D(12,4,5,3) -65.0961 estimate D2E/DX2 ! ! D35 D(12,4,5,14) 173.0942 estimate D2E/DX2 ! ! D36 D(12,4,5,15) 58.1884 estimate D2E/DX2 ! ! D37 D(13,4,5,3) 55.1437 estimate D2E/DX2 ! ! D38 D(13,4,5,14) -66.666 estimate D2E/DX2 ! ! D39 D(13,4,5,15) 178.4282 estimate D2E/DX2 ! ! D40 D(1,6,8,3) 19.7307 estimate D2E/DX2 ! ! D41 D(1,6,8,20) 141.2561 estimate D2E/DX2 ! ! D42 D(1,6,8,21) -102.9155 estimate D2E/DX2 ! ! D43 D(16,6,8,3) 138.6258 estimate D2E/DX2 ! ! D44 D(16,6,8,20) -99.8488 estimate D2E/DX2 ! ! D45 D(16,6,8,21) 15.9796 estimate D2E/DX2 ! ! D46 D(17,6,8,3) -103.793 estimate D2E/DX2 ! ! D47 D(17,6,8,20) 17.7324 estimate D2E/DX2 ! ! D48 D(17,6,8,21) 133.5608 estimate D2E/DX2 ! ! D49 D(1,7,9,3) -13.7296 estimate D2E/DX2 ! ! D50 D(1,7,9,22) -134.6198 estimate D2E/DX2 ! ! D51 D(1,7,9,23) 109.9839 estimate D2E/DX2 ! ! D52 D(18,7,9,3) -132.752 estimate D2E/DX2 ! ! D53 D(18,7,9,22) 106.3578 estimate D2E/DX2 ! ! D54 D(18,7,9,23) -9.0385 estimate D2E/DX2 ! ! D55 D(19,7,9,3) 109.8305 estimate D2E/DX2 ! ! D56 D(19,7,9,22) -11.0597 estimate D2E/DX2 ! ! D57 D(19,7,9,23) -126.456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 133 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.375580 0.000000 3 N 2.758167 3.848759 0.000000 4 C 5.188013 1.466519 2.586937 0.000000 5 C 4.034165 2.485756 1.492131 1.548073 0.000000 6 C 1.434661 5.962837 2.569190 4.656134 3.881218 7 C 1.435377 6.334122 2.568575 5.148978 3.857529 8 C 2.472987 4.480144 1.492325 3.131520 2.584249 9 C 2.488870 5.014720 1.493024 3.876532 2.569797 10 H 7.103846 1.021965 4.586350 2.019769 3.354100 11 H 6.275233 1.022357 4.020407 2.016352 2.649156 12 H 5.592186 2.091390 2.898020 1.092084 2.180051 13 H 5.114423 2.067390 2.847064 1.090582 2.196188 14 H 4.036889 2.674866 2.094616 2.169839 1.092502 15 H 4.611823 2.701940 2.134654 2.129005 1.093974 16 H 2.042455 6.368380 3.393889 5.156338 4.507860 17 H 2.083978 6.648193 3.188383 5.252728 4.599726 18 H 2.037187 6.909957 3.365218 5.862708 4.436414 19 H 2.079752 7.046835 3.228968 5.767410 4.617097 20 H 3.312074 4.614739 2.100872 3.179501 3.066395 21 H 3.048021 4.140154 2.127597 2.977172 2.669466 22 H 3.293647 5.310736 2.095597 4.130433 3.070644 23 H 3.121129 4.994520 2.137482 4.113145 2.645815 6 7 8 9 10 6 C 0.000000 7 C 2.414401 0.000000 8 C 1.550085 2.943753 0.000000 9 C 2.934983 1.551914 2.583365 0.000000 10 H 6.527539 7.133410 5.007590 5.837561 0.000000 11 H 5.938492 6.390267 4.557373 5.202916 1.639415 12 H 4.992343 5.369506 3.475882 4.018763 2.375847 13 H 4.346592 5.351342 2.836228 4.304257 2.269106 14 H 4.038589 4.090760 2.931969 3.056345 3.589066 15 H 4.674486 4.114583 3.490517 2.650340 3.638428 16 H 1.092851 3.324628 2.182456 3.920988 6.866973 17 H 1.094566 2.721846 2.193768 3.357002 7.146457 18 H 3.319872 1.092599 3.900405 2.185237 7.783798 19 H 2.741284 1.094499 3.427134 2.192792 7.784005 20 H 2.174208 3.615032 1.093088 3.152805 4.970863 21 H 2.146719 3.774112 1.093005 3.406063 4.598259 22 H 3.543275 2.177228 3.122237 1.093004 6.061298 23 H 3.819675 2.154476 3.429590 1.094008 5.918786 11 12 13 14 15 11 H 0.000000 12 H 2.918896 0.000000 13 H 2.326044 1.769095 0.000000 14 H 2.405635 3.071631 2.568019 0.000000 15 H 3.011490 2.445513 3.055182 1.756131 0.000000 16 H 6.210780 5.619745 4.659819 4.468824 5.410236 17 H 6.747996 5.388516 4.943643 4.936255 5.314775 18 H 6.886265 6.152256 6.149406 4.505736 4.539360 19 H 7.211069 5.813092 5.945484 5.011012 4.833943 20 H 4.881214 3.223404 2.798919 3.656914 3.901635 21 H 4.030429 3.583539 2.412952 2.705180 3.729304 22 H 5.687465 3.977139 4.644712 3.808106 2.948321 23 H 5.108130 4.354174 4.709643 2.932730 2.396267 16 17 18 19 20 16 H 0.000000 17 H 1.752090 0.000000 18 H 4.077204 3.692795 0.000000 19 H 3.694539 2.594792 1.750848 0.000000 20 H 2.779096 2.326947 4.660723 3.828273 0.000000 21 H 2.270661 2.956892 4.607340 4.392282 1.757463 22 H 4.609597 3.670290 2.824662 2.314047 3.348528 23 H 4.705326 4.364516 2.269697 2.927069 4.097387 21 22 23 21 H 0.000000 22 H 4.067743 0.000000 23 H 4.059549 1.751289 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.525305 0.284513 -0.682137 2 7 0 -3.830022 -0.063193 -0.312080 3 7 0 -0.023561 -0.253268 0.224264 4 6 0 -2.558750 0.245850 0.350518 5 6 0 -1.396265 -0.567159 -0.269303 6 6 0 1.943695 1.387437 0.027470 7 6 0 2.430249 -0.977215 -0.004411 8 6 0 0.434490 1.164876 0.302302 9 6 0 0.968475 -1.362307 0.346813 10 1 0 -4.532528 0.571780 0.072247 11 1 0 -3.718891 0.185288 -1.297535 12 1 0 -2.652160 0.016852 1.414230 13 1 0 -2.396947 1.319122 0.244335 14 1 0 -1.392147 -0.423268 -1.352280 15 1 0 -1.632910 -1.620046 -0.089841 16 1 0 2.086176 2.277119 -0.590986 17 1 0 2.488359 1.567510 0.959667 18 1 0 2.867824 -1.723645 -0.671601 19 1 0 3.053989 -0.964052 0.894869 20 1 0 0.186399 1.539860 1.298635 21 1 0 -0.120974 1.773395 -0.415908 22 1 0 0.922671 -1.725790 1.376590 23 1 0 0.682422 -2.203901 -0.290954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7079661 0.7807298 0.6914735 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.1720703452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.721515575 A.U. after 13 cycles Convg = 0.8823D-08 -V/T = 2.0100 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14153 -14.31202 -14.30920 -10.23058 -10.22943 Alpha occ. eigenvalues -- -10.20871 -10.20826 -10.20716 -10.20196 -1.01728 Alpha occ. eigenvalues -- -0.88941 -0.87030 -0.76432 -0.72786 -0.66333 Alpha occ. eigenvalues -- -0.64949 -0.59832 -0.53932 -0.49810 -0.48784 Alpha occ. eigenvalues -- -0.47431 -0.46807 -0.45122 -0.43008 -0.42020 Alpha occ. eigenvalues -- -0.40701 -0.39889 -0.37793 -0.36822 -0.35391 Alpha occ. eigenvalues -- -0.34271 -0.33929 -0.30191 -0.24736 -0.22966 Alpha occ. eigenvalues -- -0.17658 Alpha virt. eigenvalues -- 0.07158 0.07881 0.10542 0.11669 0.11846 Alpha virt. eigenvalues -- 0.12616 0.13562 0.14147 0.15489 0.16678 Alpha virt. eigenvalues -- 0.18144 0.18804 0.20255 0.20440 0.21227 Alpha virt. eigenvalues -- 0.21594 0.23014 0.23853 0.24806 0.27182 Alpha virt. eigenvalues -- 0.28471 0.31854 0.35170 0.49931 0.50388 Alpha virt. eigenvalues -- 0.52911 0.54087 0.55870 0.56551 0.56885 Alpha virt. eigenvalues -- 0.59362 0.61775 0.62040 0.63014 0.65254 Alpha virt. eigenvalues -- 0.69637 0.70620 0.71759 0.73418 0.75106 Alpha virt. eigenvalues -- 0.78964 0.82446 0.83516 0.84110 0.84714 Alpha virt. eigenvalues -- 0.85862 0.86544 0.87268 0.87792 0.88925 Alpha virt. eigenvalues -- 0.90698 0.91869 0.92654 0.93433 0.94583 Alpha virt. eigenvalues -- 0.95860 0.96981 0.98023 0.99058 1.00911 Alpha virt. eigenvalues -- 1.02278 1.08004 1.15795 1.19675 1.20409 Alpha virt. eigenvalues -- 1.25083 1.31131 1.32166 1.37256 1.42798 Alpha virt. eigenvalues -- 1.44081 1.51906 1.55299 1.57384 1.62675 Alpha virt. eigenvalues -- 1.64452 1.67263 1.71849 1.72746 1.77036 Alpha virt. eigenvalues -- 1.81842 1.83587 1.88931 1.89637 1.92502 Alpha virt. eigenvalues -- 1.93245 1.95079 1.97403 2.00275 2.01866 Alpha virt. eigenvalues -- 2.03457 2.05713 2.08521 2.11361 2.13723 Alpha virt. eigenvalues -- 2.17468 2.17738 2.21665 2.26649 2.29550 Alpha virt. eigenvalues -- 2.33728 2.34355 2.37221 2.37599 2.41972 Alpha virt. eigenvalues -- 2.43593 2.46596 2.47396 2.49339 2.61524 Alpha virt. eigenvalues -- 2.63959 2.66477 2.70081 2.73509 2.77623 Alpha virt. eigenvalues -- 2.86557 2.93534 2.96013 3.76248 3.84117 Alpha virt. eigenvalues -- 4.07436 4.20103 4.23233 4.27840 4.46178 Alpha virt. eigenvalues -- 4.48276 4.53658 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.472700 2 N -0.714926 3 N -0.433777 4 C -0.148208 5 C -0.106566 6 C -0.046378 7 C -0.040662 8 C -0.121688 9 C -0.129081 10 H 0.296096 11 H 0.289718 12 H 0.146677 13 H 0.118808 14 H 0.116391 15 H 0.156094 16 H 0.152702 17 H 0.125696 18 H 0.152815 19 H 0.125667 20 H 0.129677 21 H 0.133617 22 H 0.129961 23 H 0.140066 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.472700 2 N -0.129112 3 N -0.433777 4 C 0.117277 5 C 0.165920 6 C 0.232020 7 C 0.237819 8 C 0.141607 9 C 0.140946 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1695.4182 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 1.2296 Z= 0.5796 Tot= 1.3943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.028052668 RMS 0.006209496 Step number 1 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00360 0.00434 0.00473 0.00552 Eigenvalues --- 0.00812 0.01610 0.02969 0.03373 0.03616 Eigenvalues --- 0.04287 0.04294 0.04639 0.04986 0.05285 Eigenvalues --- 0.05303 0.05398 0.05526 0.05923 0.06013 Eigenvalues --- 0.09287 0.09658 0.09670 0.09722 0.09861 Eigenvalues --- 0.10161 0.11608 0.11730 0.12012 0.12664 Eigenvalues --- 0.13200 0.13678 0.16000 0.16000 0.18966 Eigenvalues --- 0.20552 0.21962 0.22030 0.23506 0.24075 Eigenvalues --- 0.26506 0.27565 0.27816 0.31508 0.32715 Eigenvalues --- 0.33217 0.34290 0.34298 0.34354 0.34357 Eigenvalues --- 0.34458 0.34468 0.34468 0.34485 0.34514 Eigenvalues --- 0.34525 0.34573 0.34745 0.36160 0.38605 Eigenvalues --- 0.38726 0.43964 0.440261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.124D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.234D-02. Angle between NR and scaled steps= 48.14 degrees. Angle between quadratic step and forces= 31.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05576709 RMS(Int)= 0.00090078 Iteration 2 RMS(Cart)= 0.00139183 RMS(Int)= 0.00030133 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00030133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71112 -0.01726 0.00000 -0.03622 -0.03639 2.67473 R2 2.71247 -0.01728 0.00000 -0.03628 -0.03650 2.67597 R3 2.77132 0.00936 0.00000 0.02262 0.02262 2.79394 R4 1.93123 -0.00291 0.00000 -0.00591 -0.00591 1.92533 R5 1.93198 -0.00157 0.00000 -0.00320 -0.00320 1.92878 R6 2.81972 -0.02805 0.00000 -0.07296 -0.07296 2.74676 R7 2.82009 -0.02365 0.00000 -0.06394 -0.06373 2.75636 R8 2.82141 -0.02291 0.00000 -0.06145 -0.06125 2.76016 R9 2.92543 -0.01128 0.00000 -0.03415 -0.03415 2.89129 R10 2.06374 0.00253 0.00000 0.00636 0.00636 2.07010 R11 2.06090 0.00828 0.00000 0.02072 0.02072 2.08162 R12 2.06453 0.00999 0.00000 0.02512 0.02512 2.08965 R13 2.06731 0.00031 0.00000 0.00079 0.00079 2.06810 R14 2.92924 -0.00111 0.00000 -0.00391 -0.00390 2.92533 R15 2.06519 -0.00003 0.00000 -0.00006 -0.00006 2.06512 R16 2.06843 0.00520 0.00000 0.01315 0.01315 2.08158 R17 2.93269 -0.00117 0.00000 -0.00278 -0.00282 2.92988 R18 2.06471 0.00025 0.00000 0.00062 0.00062 2.06534 R19 2.06830 0.00509 0.00000 0.01287 0.01287 2.08117 R20 2.06564 0.00609 0.00000 0.01533 0.01533 2.08097 R21 2.06548 0.00356 0.00000 0.00896 0.00896 2.07445 R22 2.06548 0.00670 0.00000 0.01688 0.01688 2.08235 R23 2.06738 0.00173 0.00000 0.00436 0.00436 2.07174 A1 1.99916 -0.00754 0.00000 -0.04494 -0.04459 1.95457 A2 1.87030 0.00528 0.00000 0.02605 0.02580 1.89610 A3 1.86509 0.00603 0.00000 0.02959 0.02934 1.89443 A4 1.86106 -0.00387 0.00000 -0.01532 -0.01587 1.84519 A5 2.09391 -0.00516 0.00000 -0.01888 -0.01891 2.07500 A6 2.07391 -0.00260 0.00000 -0.01008 -0.01007 2.06384 A7 2.09169 0.00793 0.00000 0.02794 0.02800 2.11968 A8 1.93840 -0.01161 0.00000 -0.04042 -0.04039 1.89801 A9 1.89837 0.00198 0.00000 -0.00054 -0.00155 1.89681 A10 1.86712 0.01425 0.00000 0.08960 0.08950 1.95663 A11 1.92206 0.00203 0.00000 -0.00991 -0.01045 1.91162 A12 1.94598 -0.00364 0.00000 -0.02326 -0.02264 1.92334 A13 1.89008 -0.00244 0.00000 -0.01213 -0.01316 1.87692 A14 2.03522 -0.01223 0.00000 -0.04635 -0.04651 1.98871 A15 1.87205 0.01096 0.00000 0.06090 0.06113 1.93318 A16 1.92538 -0.00233 0.00000 -0.02759 -0.02777 1.89761 A17 1.90769 -0.00164 0.00000 -0.00922 -0.00864 1.89904 A18 1.85181 0.00728 0.00000 0.02365 0.02270 1.87452 A19 1.86522 -0.00162 0.00000 0.00052 0.00076 1.86598 A20 1.95198 0.00566 0.00000 0.02149 0.02107 1.97306 A21 1.86825 -0.00715 0.00000 -0.03773 -0.03773 1.83052 A22 1.92409 0.00053 0.00000 0.00247 0.00260 1.92669 A23 1.92214 0.00009 0.00000 -0.00330 -0.00307 1.91907 A24 1.93596 -0.00169 0.00000 0.00113 0.00105 1.93701 A25 1.85788 0.00220 0.00000 0.01416 0.01410 1.87198 A26 1.96856 0.00374 0.00000 0.01470 0.01445 1.98300 A27 1.86051 -0.00653 0.00000 -0.03391 -0.03396 1.82655 A28 1.91732 0.00146 0.00000 0.00434 0.00452 1.92184 A29 1.92400 0.00118 0.00000 0.00123 0.00144 1.92544 A30 1.93245 -0.00209 0.00000 -0.00189 -0.00202 1.93042 A31 1.85637 0.00203 0.00000 0.01451 0.01448 1.87085 A32 2.01088 -0.00701 0.00000 -0.03067 -0.03051 1.98037 A33 1.87968 0.00534 0.00000 0.03803 0.03785 1.91754 A34 1.91635 -0.00024 0.00000 -0.01501 -0.01482 1.90153 A35 1.91063 -0.00063 0.00000 -0.00647 -0.00614 1.90449 A36 1.87377 0.00437 0.00000 0.02074 0.02029 1.89405 A37 1.86774 -0.00162 0.00000 -0.00582 -0.00573 1.86202 A38 2.00750 -0.00491 0.00000 -0.02177 -0.02165 1.98585 A39 1.87184 0.00541 0.00000 0.04183 0.04176 1.91359 A40 1.92820 -0.00201 0.00000 -0.02718 -0.02704 1.90116 A41 1.91263 -0.00160 0.00000 -0.00949 -0.00937 1.90326 A42 1.88099 0.00401 0.00000 0.01788 0.01739 1.89837 A43 1.85715 -0.00073 0.00000 -0.00022 0.00004 1.85719 D1 -1.03794 -0.00084 0.00000 -0.02370 -0.02370 -1.06164 D2 3.13849 0.00032 0.00000 -0.00796 -0.00766 3.13083 D3 1.12464 0.00141 0.00000 -0.00509 -0.00494 1.11970 D4 0.98460 -0.00057 0.00000 0.01240 0.01217 0.99677 D5 3.09846 -0.00123 0.00000 0.00003 -0.00026 3.09820 D6 -1.18028 -0.00163 0.00000 0.00102 0.00076 -1.17953 D7 -3.03978 -0.00123 0.00000 -0.02473 -0.02451 -3.06429 D8 1.12542 0.00229 0.00000 0.01352 0.01361 1.13903 D9 -0.91256 -0.00348 0.00000 -0.01985 -0.02064 -0.93320 D10 -1.05027 -0.00034 0.00000 -0.01609 -0.01555 -1.06582 D11 3.11492 0.00317 0.00000 0.02217 0.02257 3.13750 D12 1.07695 -0.00260 0.00000 -0.01121 -0.01168 1.06526 D13 -0.84636 0.00016 0.00000 -0.02860 -0.02773 -0.87409 D14 1.29821 -0.00174 0.00000 -0.02434 -0.02440 1.27382 D15 -2.95961 0.00129 0.00000 -0.00391 -0.00431 -2.96392 D16 2.52761 -0.00174 0.00000 -0.02747 -0.02686 2.50075 D17 -1.61100 -0.00364 0.00000 -0.02320 -0.02353 -1.63454 D18 0.41436 -0.00061 0.00000 -0.00277 -0.00345 0.41091 D19 -2.55897 0.00061 0.00000 0.01835 0.01822 -2.54074 D20 1.58655 0.00212 0.00000 0.01859 0.01878 1.60532 D21 -0.44131 0.00120 0.00000 0.01229 0.01260 -0.42871 D22 0.34787 0.00110 0.00000 0.01205 0.01199 0.35986 D23 -1.78980 0.00261 0.00000 0.01229 0.01255 -1.77725 D24 2.46553 0.00169 0.00000 0.00598 0.00636 2.47190 D25 2.50833 -0.00129 0.00000 -0.02595 -0.02563 2.48270 D26 -1.64277 -0.00255 0.00000 -0.02129 -0.02128 -1.66405 D27 0.37435 -0.00142 0.00000 -0.01223 -0.01259 0.36176 D28 -0.40118 -0.00141 0.00000 -0.01846 -0.01821 -0.41939 D29 1.73090 -0.00266 0.00000 -0.01380 -0.01386 1.71704 D30 -2.53517 -0.00154 0.00000 -0.00474 -0.00517 -2.54033 D31 3.04301 0.00744 0.00000 0.06896 0.06902 3.11203 D32 0.91703 0.00300 0.00000 0.02881 0.02861 0.94564 D33 -1.08846 0.00189 0.00000 0.02033 0.02013 -1.06833 D34 -1.13614 0.00369 0.00000 0.03532 0.03557 -1.10057 D35 3.02106 -0.00074 0.00000 -0.00484 -0.00484 3.01622 D36 1.01558 -0.00185 0.00000 -0.01332 -0.01333 1.00225 D37 0.96244 -0.00040 0.00000 -0.00178 -0.00158 0.96086 D38 -1.16354 -0.00483 0.00000 -0.04194 -0.04199 -1.20553 D39 3.11416 -0.00595 0.00000 -0.05042 -0.05047 3.06369 D40 0.34437 0.00434 0.00000 0.02833 0.02863 0.37299 D41 2.46538 0.00591 0.00000 0.05160 0.05193 2.51731 D42 -1.79621 0.00605 0.00000 0.05265 0.05298 -1.74324 D43 2.41948 -0.00093 0.00000 -0.00737 -0.00736 2.41211 D44 -1.74269 0.00064 0.00000 0.01589 0.01594 -1.72675 D45 0.27890 0.00077 0.00000 0.01694 0.01699 0.29588 D46 -1.81153 0.00080 0.00000 0.00874 0.00879 -1.80274 D47 0.30949 0.00237 0.00000 0.03200 0.03209 0.34158 D48 2.33108 0.00250 0.00000 0.03305 0.03314 2.36421 D49 -0.23963 -0.00324 0.00000 -0.01430 -0.01457 -0.25420 D50 -2.34956 -0.00568 0.00000 -0.04655 -0.04675 -2.39630 D51 1.91958 -0.00617 0.00000 -0.05108 -0.05129 1.86829 D52 -2.31696 0.00177 0.00000 0.01819 0.01809 -2.29887 D53 1.85629 -0.00067 0.00000 -0.01406 -0.01409 1.84221 D54 -0.15775 -0.00116 0.00000 -0.01859 -0.01863 -0.17638 D55 1.91690 -0.00017 0.00000 0.00072 0.00057 1.91747 D56 -0.19303 -0.00261 0.00000 -0.03153 -0.03161 -0.22464 D57 -2.20707 -0.00310 0.00000 -0.03606 -0.03615 -2.24322 Item Value Threshold Converged? Maximum Force 0.028053 0.000450 NO RMS Force 0.006209 0.000300 NO Maximum Displacement 0.228080 0.001800 NO RMS Displacement 0.056222 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.270704 0.000000 3 N 2.727511 3.765313 0.000000 4 C 5.071136 1.478490 2.501758 0.000000 5 C 3.948822 2.445599 1.453523 1.530004 0.000000 6 C 1.415406 5.855639 2.514393 4.524592 3.785550 7 C 1.416063 6.206561 2.522603 5.019893 3.770791 8 C 2.472923 4.375971 1.458601 3.003002 2.507732 9 C 2.483592 4.887393 1.460613 3.760960 2.501163 10 H 7.027909 1.018839 4.525265 2.046170 3.330335 11 H 6.222621 1.020666 3.986379 2.046333 2.635374 12 H 5.449992 2.103184 2.787194 1.095451 2.159026 13 H 4.961353 2.150613 2.740708 1.101547 2.172138 14 H 3.998905 2.630228 2.115444 2.157441 1.105794 15 H 4.509197 2.661394 2.081286 2.130761 1.094390 16 H 1.998021 6.275406 3.339701 5.032353 4.410195 17 H 2.074414 6.541940 3.138086 5.123737 4.514782 18 H 1.995686 6.779914 3.317393 5.737638 4.344725 19 H 2.071395 6.920703 3.189213 5.639046 4.542541 20 H 3.323172 4.525636 2.105196 3.070051 3.034736 21 H 3.041664 4.033608 2.091052 2.845020 2.575042 22 H 3.300311 5.207556 2.104667 4.052496 3.051090 23 H 3.107043 4.836953 2.091452 3.985500 2.549932 6 7 8 9 10 6 C 0.000000 7 C 2.347238 0.000000 8 C 1.548020 2.905297 0.000000 9 C 2.882026 1.550424 2.546366 0.000000 10 H 6.456164 7.026080 4.935224 5.725911 0.000000 11 H 5.890062 6.314950 4.509633 5.126273 1.625834 12 H 4.834095 5.205218 3.328352 3.864547 2.411275 13 H 4.175706 5.187433 2.664932 4.168830 2.392278 14 H 3.992278 4.063181 2.903571 3.054453 3.553508 15 H 4.562989 4.007803 3.407129 2.552545 3.604974 16 H 1.092817 3.251044 2.178372 3.866347 6.814347 17 H 1.101525 2.652219 2.197937 3.301310 7.076291 18 H 3.248538 1.092930 3.856962 2.185215 7.671356 19 H 2.676034 1.101308 3.392102 2.195112 7.677082 20 H 2.173869 3.598067 1.101201 3.144482 4.907028 21 H 2.163569 3.731796 1.097749 3.361677 4.528896 22 H 3.512321 2.175610 3.117742 1.101934 5.970673 23 H 3.759974 2.167836 3.375539 1.096317 5.772203 11 12 13 14 15 11 H 0.000000 12 H 2.942972 0.000000 13 H 2.437062 1.772207 0.000000 14 H 2.375303 3.062771 2.555372 0.000000 15 H 2.985810 2.437072 3.052710 1.767651 0.000000 16 H 6.173720 5.477817 4.496592 4.407052 5.300565 17 H 6.703174 5.223633 4.772625 4.902861 5.208667 18 H 6.802607 5.995752 5.993366 4.466281 4.426152 19 H 7.139790 5.642766 5.774721 4.994881 4.740222 20 H 4.845141 3.088804 2.626687 3.657432 3.864264 21 H 3.973341 3.455975 2.241840 2.634622 3.635440 22 H 5.633799 3.849900 4.547696 3.841440 2.891904 23 H 4.990857 4.198574 4.573767 2.895238 2.261840 16 17 18 19 20 16 H 0.000000 17 H 1.766862 0.000000 18 H 3.990963 3.622102 0.000000 19 H 3.623141 2.507652 1.766043 0.000000 20 H 2.770504 2.329865 4.641673 3.808631 0.000000 21 H 2.290105 2.986091 4.553273 4.359252 1.764048 22 H 4.579075 3.626828 2.819577 2.309383 3.374078 23 H 4.638036 4.309884 2.289947 2.953080 4.075735 21 22 23 21 H 0.000000 22 H 4.059111 0.000000 23 H 3.984340 1.760315 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.490293 0.269533 -0.689239 2 7 0 -3.757545 -0.086631 -0.289994 3 7 0 -0.030058 -0.242444 0.219071 4 6 0 -2.473867 0.277423 0.346850 5 6 0 -1.354635 -0.541483 -0.299390 6 6 0 1.911833 1.343433 0.028741 7 6 0 2.380393 -0.956491 0.010776 8 6 0 0.399258 1.149478 0.294945 9 6 0 0.920527 -1.342037 0.362856 10 1 0 -4.490203 0.511356 0.089027 11 1 0 -3.702496 0.139499 -1.283771 12 1 0 -2.532006 0.039497 1.414569 13 1 0 -2.257567 1.353857 0.257911 14 1 0 -1.390003 -0.391723 -1.394424 15 1 0 -1.573762 -1.597784 -0.115268 16 1 0 2.069796 2.220908 -0.603188 17 1 0 2.458997 1.515255 0.969191 18 1 0 2.817361 -1.698978 -0.661733 19 1 0 3.004299 -0.931854 0.917977 20 1 0 0.151073 1.564243 1.284399 21 1 0 -0.162770 1.736607 -0.442929 22 1 0 0.889012 -1.726287 1.395144 23 1 0 0.608084 -2.169270 -0.285200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8134360 0.8125653 0.7209713 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.8949023257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.731953622 A.U. after 11 cycles Convg = 0.8443D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004724720 RMS 0.001391580 Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.34D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00363 0.00438 0.00470 0.00561 Eigenvalues --- 0.00812 0.01598 0.03017 0.03476 0.03862 Eigenvalues --- 0.04303 0.04481 0.04705 0.04836 0.05414 Eigenvalues --- 0.05431 0.05501 0.05536 0.05901 0.05979 Eigenvalues --- 0.08983 0.09315 0.09420 0.09455 0.09628 Eigenvalues --- 0.10145 0.11669 0.11847 0.12103 0.12531 Eigenvalues --- 0.13115 0.13667 0.15913 0.16061 0.19439 Eigenvalues --- 0.20418 0.21911 0.23116 0.23835 0.24139 Eigenvalues --- 0.26465 0.27562 0.28311 0.29964 0.32707 Eigenvalues --- 0.33100 0.34156 0.34294 0.34345 0.34357 Eigenvalues --- 0.34378 0.34462 0.34473 0.34495 0.34498 Eigenvalues --- 0.34526 0.34577 0.34814 0.36867 0.38439 Eigenvalues --- 0.38529 0.43961 0.440451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.20392 -0.20392 Cosine: 0.981 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.07279596 RMS(Int)= 0.00214784 Iteration 2 RMS(Cart)= 0.00410086 RMS(Int)= 0.00008856 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00008846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67473 -0.00219 -0.00290 -0.00177 -0.00477 2.66996 R2 2.67597 -0.00210 -0.00291 -0.00122 -0.00421 2.67176 R3 2.79394 -0.00298 0.00180 -0.00487 -0.00307 2.79087 R4 1.92533 0.00016 -0.00047 0.00043 -0.00004 1.92528 R5 1.92878 -0.00028 -0.00025 -0.00017 -0.00042 1.92836 R6 2.74676 -0.00225 -0.00581 0.00013 -0.00568 2.74108 R7 2.75636 -0.00453 -0.00508 -0.00307 -0.00807 2.74828 R8 2.76016 -0.00472 -0.00488 -0.00295 -0.00771 2.75245 R9 2.89129 0.00196 -0.00272 0.00495 0.00223 2.89352 R10 2.07010 0.00042 0.00051 0.00028 0.00079 2.07089 R11 2.08162 0.00060 0.00165 -0.00011 0.00154 2.08316 R12 2.08965 0.00357 0.00200 0.00373 0.00573 2.09538 R13 2.06810 -0.00005 0.00006 -0.00011 -0.00005 2.06805 R14 2.92533 0.00023 -0.00031 -0.00024 -0.00061 2.92472 R15 2.06512 0.00076 -0.00001 0.00104 0.00103 2.06616 R16 2.08158 0.00123 0.00105 0.00109 0.00214 2.08372 R17 2.92988 0.00055 -0.00022 0.00177 0.00159 2.93147 R18 2.06534 0.00074 0.00005 0.00098 0.00103 2.06637 R19 2.08117 0.00126 0.00102 0.00115 0.00217 2.08334 R20 2.08097 0.00240 0.00122 0.00259 0.00381 2.08478 R21 2.07445 0.00055 0.00071 0.00034 0.00106 2.07550 R22 2.08235 0.00247 0.00134 0.00261 0.00395 2.08631 R23 2.07174 0.00011 0.00035 -0.00004 0.00031 2.07204 A1 1.95457 -0.00025 -0.00355 -0.01335 -0.01719 1.93738 A2 1.89610 0.00240 0.00206 0.00623 0.00825 1.90435 A3 1.89443 0.00017 0.00234 -0.00051 0.00180 1.89623 A4 1.84519 -0.00075 -0.00126 0.00035 -0.00097 1.84421 A5 2.07500 -0.00031 -0.00151 -0.00452 -0.00639 2.06861 A6 2.06384 -0.00066 -0.00080 -0.00559 -0.00673 2.05711 A7 2.11968 0.00100 0.00223 0.00020 0.00210 2.12179 A8 1.89801 0.00088 -0.00322 0.00526 0.00200 1.90001 A9 1.89681 -0.00106 -0.00012 -0.00680 -0.00700 1.88981 A10 1.95663 0.00170 0.00713 0.00643 0.01352 1.97015 A11 1.91162 -0.00068 -0.00083 -0.00517 -0.00606 1.90555 A12 1.92334 -0.00060 -0.00180 0.00334 0.00151 1.92485 A13 1.87692 -0.00031 -0.00105 -0.00359 -0.00470 1.87222 A14 1.98871 0.00221 -0.00370 0.00846 0.00470 1.99341 A15 1.93318 0.00148 0.00487 0.00873 0.01358 1.94677 A16 1.89761 -0.00126 -0.00221 -0.00463 -0.00683 1.89078 A17 1.89904 -0.00159 -0.00069 -0.00049 -0.00123 1.89781 A18 1.87452 -0.00107 0.00181 -0.00897 -0.00725 1.86727 A19 1.86598 0.00004 0.00006 -0.00448 -0.00440 1.86159 A20 1.97306 -0.00058 0.00168 -0.00787 -0.00657 1.96648 A21 1.83052 0.00047 -0.00301 0.01328 0.01038 1.84090 A22 1.92669 0.00042 0.00021 -0.00570 -0.00541 1.92127 A23 1.91907 -0.00062 -0.00024 0.00193 0.00181 1.92088 A24 1.93701 -0.00007 0.00008 -0.00271 -0.00261 1.93440 A25 1.87198 0.00044 0.00112 0.00252 0.00362 1.87559 A26 1.98300 -0.00112 0.00115 -0.00553 -0.00451 1.97849 A27 1.82655 0.00081 -0.00270 0.01343 0.01076 1.83731 A28 1.92184 0.00050 0.00036 -0.00684 -0.00649 1.91535 A29 1.92544 -0.00048 0.00011 0.00207 0.00227 1.92771 A30 1.93042 -0.00003 -0.00016 -0.00403 -0.00427 1.92616 A31 1.87085 0.00043 0.00115 0.00224 0.00340 1.87426 A32 1.98037 -0.00036 -0.00243 -0.00120 -0.00379 1.97657 A33 1.91754 0.00293 0.00301 0.02035 0.02341 1.94094 A34 1.90153 -0.00039 -0.00118 -0.00726 -0.00841 1.89313 A35 1.90449 -0.00194 -0.00049 -0.00388 -0.00432 1.90017 A36 1.89405 0.00013 0.00162 -0.00495 -0.00343 1.89063 A37 1.86202 -0.00042 -0.00046 -0.00356 -0.00401 1.85800 A38 1.98585 0.00017 -0.00172 0.00231 0.00063 1.98647 A39 1.91359 0.00276 0.00333 0.01817 0.02148 1.93507 A40 1.90116 -0.00113 -0.00215 -0.00979 -0.01195 1.88920 A41 1.90326 -0.00199 -0.00075 -0.00413 -0.00500 1.89826 A42 1.89837 0.00031 0.00138 -0.00414 -0.00284 1.89553 A43 1.85719 -0.00016 0.00000 -0.00297 -0.00290 1.85429 D1 -1.06164 -0.00101 -0.00189 -0.03821 -0.04008 -1.10172 D2 3.13083 -0.00024 -0.00061 -0.04477 -0.04530 3.08553 D3 1.11970 -0.00121 -0.00039 -0.05215 -0.05252 1.06718 D4 0.99677 0.00049 0.00097 0.01882 0.01969 1.01645 D5 3.09820 -0.00018 -0.00002 0.02713 0.02704 3.12524 D6 -1.17953 0.00097 0.00006 0.03366 0.03363 -1.14590 D7 -3.06429 -0.00117 -0.00195 -0.02291 -0.02488 -3.08916 D8 1.13903 -0.00025 0.00108 -0.01579 -0.01472 1.12431 D9 -0.93320 -0.00021 -0.00164 -0.01085 -0.01252 -0.94572 D10 -1.06582 -0.00071 -0.00124 -0.01951 -0.02072 -1.08655 D11 3.13750 0.00021 0.00180 -0.01239 -0.01057 3.12692 D12 1.06526 0.00026 -0.00093 -0.00744 -0.00837 1.05690 D13 -0.87409 -0.00174 -0.00221 -0.14969 -0.15177 -1.02585 D14 1.27382 -0.00106 -0.00194 -0.13729 -0.13910 1.13472 D15 -2.96392 -0.00091 -0.00034 -0.14048 -0.14078 -3.10470 D16 2.50075 -0.00201 -0.00214 -0.10368 -0.10590 2.39485 D17 -1.63454 -0.00133 -0.00187 -0.09128 -0.09323 -1.72776 D18 0.41091 -0.00118 -0.00027 -0.09447 -0.09491 0.31600 D19 -2.54074 0.00042 0.00145 0.01632 0.01785 -2.52290 D20 1.60532 0.00101 0.00150 0.00706 0.00859 1.61392 D21 -0.42871 0.00008 0.00100 0.00403 0.00513 -0.42358 D22 0.35986 0.00046 0.00096 -0.03205 -0.03107 0.32879 D23 -1.77725 0.00105 0.00100 -0.04131 -0.04033 -1.81758 D24 2.47190 0.00012 0.00051 -0.04433 -0.04379 2.42810 D25 2.48270 -0.00069 -0.00204 -0.03319 -0.03521 2.44749 D26 -1.66405 -0.00108 -0.00169 -0.02333 -0.02497 -1.68902 D27 0.36176 -0.00038 -0.00100 -0.02232 -0.02341 0.33835 D28 -0.41939 -0.00077 -0.00145 0.01474 0.01337 -0.40603 D29 1.71704 -0.00117 -0.00110 0.02460 0.02361 1.74065 D30 -2.54033 -0.00046 -0.00041 0.02562 0.02517 -2.51516 D31 3.11203 0.00247 0.00550 0.05369 0.05919 -3.11196 D32 0.94564 0.00018 0.00228 0.03665 0.03892 0.98456 D33 -1.06833 0.00151 0.00160 0.04687 0.04845 -1.01988 D34 -1.10057 0.00131 0.00283 0.04556 0.04841 -1.05216 D35 3.01622 -0.00097 -0.00039 0.02852 0.02814 3.04436 D36 1.00225 0.00035 -0.00106 0.03874 0.03767 1.03992 D37 0.96086 0.00016 -0.00013 0.04004 0.03993 1.00079 D38 -1.20553 -0.00213 -0.00334 0.02300 0.01966 -1.18587 D39 3.06369 -0.00081 -0.00402 0.03322 0.02919 3.09288 D40 0.37299 0.00054 0.00228 0.04296 0.04527 0.41827 D41 2.51731 0.00264 0.00414 0.06554 0.06969 2.58701 D42 -1.74324 0.00117 0.00422 0.05650 0.06077 -1.68247 D43 2.41211 0.00036 -0.00059 0.05596 0.05536 2.46747 D44 -1.72675 0.00246 0.00127 0.07855 0.07978 -1.64697 D45 0.29588 0.00099 0.00135 0.06951 0.07085 0.36674 D46 -1.80274 0.00047 0.00070 0.05862 0.05935 -1.74339 D47 0.34158 0.00257 0.00256 0.08121 0.08377 0.42535 D48 2.36421 0.00110 0.00264 0.07216 0.07485 2.43906 D49 -0.25420 0.00008 -0.00116 -0.00832 -0.00952 -0.26371 D50 -2.39630 -0.00212 -0.00372 -0.03036 -0.03407 -2.43038 D51 1.86829 -0.00102 -0.00408 -0.02233 -0.02641 1.84188 D52 -2.29887 0.00009 0.00144 -0.02319 -0.02178 -2.32065 D53 1.84221 -0.00211 -0.00112 -0.04523 -0.04634 1.79587 D54 -0.17638 -0.00101 -0.00148 -0.03720 -0.03868 -0.21506 D55 1.91747 -0.00012 0.00005 -0.02475 -0.02474 1.89273 D56 -0.22464 -0.00232 -0.00252 -0.04679 -0.04930 -0.27394 D57 -2.24322 -0.00123 -0.00288 -0.03876 -0.04164 -2.28486 Item Value Threshold Converged? Maximum Force 0.004725 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.299279 0.001800 NO RMS Displacement 0.073192 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.286651 0.000000 3 N 2.722284 3.765348 0.000000 4 C 5.099382 1.476866 2.504075 0.000000 5 C 3.916962 2.447006 1.450517 1.531184 0.000000 6 C 1.412883 5.911110 2.507468 4.586063 3.768957 7 C 1.413835 6.186830 2.520458 5.013048 3.752132 8 C 2.465220 4.432139 1.454328 3.069577 2.496733 9 C 2.478825 4.841234 1.456534 3.723058 2.490050 10 H 7.078405 1.018816 4.532631 2.050459 3.335748 11 H 6.269931 1.020442 4.011046 2.045996 2.647902 12 H 5.451161 2.096961 2.764925 1.095867 2.155926 13 H 5.056667 2.159251 2.763054 1.102361 2.174890 14 H 3.970309 2.650367 2.124759 2.159805 1.108826 15 H 4.426765 2.634101 2.073708 2.126321 1.094365 16 H 2.004016 6.380559 3.349402 5.134534 4.412761 17 H 2.069275 6.573628 3.104893 5.159818 4.483488 18 H 2.002233 6.754761 3.323249 5.728269 4.329912 19 H 2.065749 6.889700 3.175043 5.617916 4.523533 20 H 3.331903 4.581185 2.119667 3.134190 3.045890 21 H 3.005250 4.137957 2.081664 2.964127 2.552100 22 H 3.304399 5.155295 2.118056 4.011237 3.067635 23 H 3.089791 4.753285 2.079349 3.916506 2.519646 6 7 8 9 10 6 C 0.000000 7 C 2.329628 0.000000 8 C 1.547696 2.899761 0.000000 9 C 2.866747 1.551265 2.540577 0.000000 10 H 6.553446 7.018392 5.026189 5.676054 0.000000 11 H 5.957438 6.341549 4.559276 5.129635 1.625036 12 H 4.887350 5.152970 3.406277 3.774309 2.405140 13 H 4.292044 5.233118 2.762225 4.166527 2.413990 14 H 3.950487 4.080051 2.845419 3.095235 3.576979 15 H 4.523628 3.945299 3.400157 2.514449 3.579550 16 H 1.093363 3.243444 2.179810 3.866245 6.975149 17 H 1.102657 2.603308 2.196608 3.249520 7.146567 18 H 3.242105 1.093474 3.858455 2.188012 7.656371 19 H 2.635205 1.102457 3.371987 2.193601 7.651129 20 H 2.171867 3.622586 1.103219 3.172491 4.988281 21 H 2.161139 3.703957 1.098308 3.340402 4.694422 22 H 3.510629 2.174167 3.138517 1.104026 5.899697 23 H 3.738000 2.166583 3.357102 1.096479 5.680810 11 12 13 14 15 11 H 0.000000 12 H 2.939130 0.000000 13 H 2.445724 1.770144 0.000000 14 H 2.407255 3.064011 2.550933 0.000000 15 H 2.964044 2.440910 3.051732 1.767187 0.000000 16 H 6.287360 5.573674 4.663215 4.374767 5.273780 17 H 6.747723 5.251934 4.855970 4.852707 5.164661 18 H 6.838680 5.926496 6.049530 4.509854 4.341722 19 H 7.151550 5.579027 5.790862 5.003582 4.703691 20 H 4.870259 3.205396 2.663432 3.600169 3.920230 21 H 4.051794 3.596005 2.432277 2.523837 3.604098 22 H 5.630369 3.749804 4.525418 3.899826 2.915017 23 H 4.970364 4.069111 4.551266 2.948539 2.168080 16 17 18 19 20 16 H 0.000000 17 H 1.770565 0.000000 18 H 4.001378 3.581264 0.000000 19 H 3.581116 2.424307 1.769623 0.000000 20 H 2.739347 2.338092 4.668823 3.820906 0.000000 21 H 2.299241 3.001863 4.530101 4.324654 1.763475 22 H 4.584969 3.582398 2.803099 2.307495 3.440619 23 H 4.635438 4.257083 2.293909 2.962223 4.091485 21 22 23 21 H 0.000000 22 H 4.070778 0.000000 23 H 3.941009 1.760211 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.498639 0.219897 -0.688143 2 7 0 -3.765803 -0.113535 -0.278798 3 7 0 -0.034268 -0.198600 0.217436 4 6 0 -2.490855 0.264144 0.363851 5 6 0 -1.344214 -0.458271 -0.348789 6 6 0 1.963402 1.306395 0.039377 7 6 0 2.350883 -0.990750 0.027001 8 6 0 0.438846 1.175550 0.271696 9 6 0 0.875941 -1.325125 0.372201 10 1 0 -4.526394 0.403247 0.159862 11 1 0 -3.745977 0.197277 -1.250551 12 1 0 -2.524623 -0.058830 1.410500 13 1 0 -2.316197 1.352580 0.362697 14 1 0 -1.379069 -0.204325 -1.427580 15 1 0 -1.545742 -1.531200 -0.272344 16 1 0 2.176162 2.193824 -0.562824 17 1 0 2.497664 1.420563 0.997177 18 1 0 2.775770 -1.761940 -0.621398 19 1 0 2.961635 -0.958344 0.944249 20 1 0 0.182867 1.648017 1.235201 21 1 0 -0.079693 1.752986 -0.505457 22 1 0 0.833957 -1.726421 1.399855 23 1 0 0.536999 -2.133324 -0.286736 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8650462 0.8079551 0.7200631 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.1724128296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.734496338 A.U. after 11 cycles Convg = 0.7493D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004271004 RMS 0.000970291 Step number 3 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00240 0.00293 0.00383 0.00462 0.00562 Eigenvalues --- 0.00807 0.01502 0.03016 0.03571 0.04204 Eigenvalues --- 0.04338 0.04644 0.04723 0.05046 0.05445 Eigenvalues --- 0.05459 0.05506 0.05610 0.05919 0.06020 Eigenvalues --- 0.08934 0.09332 0.09450 0.09494 0.09656 Eigenvalues --- 0.10010 0.11636 0.11791 0.12024 0.12553 Eigenvalues --- 0.13270 0.13817 0.15918 0.16076 0.19346 Eigenvalues --- 0.20296 0.22039 0.22919 0.23715 0.25933 Eigenvalues --- 0.26841 0.27581 0.28694 0.30539 0.32844 Eigenvalues --- 0.33071 0.34227 0.34294 0.34351 0.34364 Eigenvalues --- 0.34382 0.34462 0.34488 0.34496 0.34518 Eigenvalues --- 0.34572 0.34652 0.35341 0.37004 0.38366 Eigenvalues --- 0.39337 0.43969 0.440451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.914 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.65267 -1.65267 Cosine: 0.914 > 0.500 Length: 1.096 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.08453388 RMS(Int)= 0.00394575 Iteration 2 RMS(Cart)= 0.00520653 RMS(Int)= 0.00037508 Iteration 3 RMS(Cart)= 0.00001952 RMS(Int)= 0.00037495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66996 -0.00022 -0.00341 -0.00003 -0.00391 2.66605 R2 2.67176 0.00004 -0.00301 0.00095 -0.00214 2.66962 R3 2.79087 -0.00276 -0.00219 -0.00433 -0.00653 2.78435 R4 1.92528 0.00010 -0.00003 -0.00001 -0.00004 1.92524 R5 1.92836 0.00001 -0.00030 0.00030 0.00000 1.92836 R6 2.74108 -0.00194 -0.00406 -0.00447 -0.00853 2.73255 R7 2.74828 -0.00304 -0.00577 -0.00333 -0.00892 2.73936 R8 2.75245 -0.00162 -0.00551 0.00266 -0.00246 2.74999 R9 2.89352 0.00123 0.00159 0.00108 0.00268 2.89619 R10 2.07089 0.00025 0.00056 0.00033 0.00090 2.07179 R11 2.08316 0.00092 0.00110 0.00249 0.00359 2.08675 R12 2.09538 0.00162 0.00409 0.00065 0.00475 2.10012 R13 2.06805 -0.00033 -0.00003 -0.00100 -0.00103 2.06702 R14 2.92472 -0.00035 -0.00044 -0.00305 -0.00380 2.92092 R15 2.06616 0.00036 0.00074 0.00012 0.00085 2.06701 R16 2.08372 0.00070 0.00153 0.00077 0.00229 2.08601 R17 2.93147 0.00078 0.00114 0.00304 0.00447 2.93593 R18 2.06637 0.00031 0.00074 -0.00002 0.00072 2.06709 R19 2.08334 0.00074 0.00155 0.00084 0.00239 2.08573 R20 2.08478 0.00118 0.00272 0.00071 0.00343 2.08821 R21 2.07550 0.00125 0.00075 0.00350 0.00426 2.07976 R22 2.08631 0.00111 0.00282 0.00041 0.00324 2.08954 R23 2.07204 -0.00006 0.00022 -0.00030 -0.00008 2.07196 A1 1.93738 -0.00019 -0.01228 -0.01646 -0.03005 1.90733 A2 1.90435 0.00119 0.00590 0.00189 0.00776 1.91211 A3 1.89623 0.00055 0.00129 0.00424 0.00550 1.90173 A4 1.84421 -0.00051 -0.00070 -0.00043 -0.00119 1.84303 A5 2.06861 -0.00427 -0.00456 -0.02706 -0.03255 2.03606 A6 2.05711 0.00325 -0.00480 0.00997 0.00362 2.06073 A7 2.12179 0.00101 0.00150 0.00365 0.00338 2.12517 A8 1.90001 0.00111 0.00143 0.00395 0.00533 1.90534 A9 1.88981 -0.00030 -0.00500 0.00518 0.00020 1.89001 A10 1.97015 0.00086 0.00966 0.00398 0.01363 1.98378 A11 1.90555 -0.00077 -0.00433 -0.00415 -0.00851 1.89704 A12 1.92485 -0.00092 0.00108 -0.00706 -0.00612 1.91874 A13 1.87222 -0.00004 -0.00336 -0.00205 -0.00546 1.86676 A14 1.99341 -0.00036 0.00336 -0.00894 -0.00564 1.98776 A15 1.94677 0.00036 0.00971 -0.01196 -0.00234 1.94443 A16 1.89078 0.00047 -0.00488 0.01543 0.01057 1.90135 A17 1.89781 -0.00031 -0.00088 -0.00583 -0.00681 1.89100 A18 1.86727 -0.00012 -0.00518 0.00904 0.00386 1.87113 A19 1.86159 -0.00004 -0.00314 0.00427 0.00115 1.86274 A20 1.96648 -0.00077 -0.00470 -0.01028 -0.01648 1.95000 A21 1.84090 0.00078 0.00742 0.01211 0.02009 1.86099 A22 1.92127 0.00031 -0.00387 -0.00334 -0.00697 1.91431 A23 1.92088 -0.00067 0.00129 0.00040 0.00225 1.92313 A24 1.93440 0.00018 -0.00187 -0.00019 -0.00204 1.93236 A25 1.87559 0.00024 0.00258 0.00242 0.00489 1.88049 A26 1.97849 -0.00098 -0.00322 -0.00519 -0.00898 1.96951 A27 1.83731 0.00073 0.00768 0.00798 0.01576 1.85306 A28 1.91535 0.00037 -0.00464 -0.00332 -0.00782 1.90753 A29 1.92771 -0.00058 0.00162 -0.00011 0.00180 1.92950 A30 1.92616 0.00032 -0.00305 -0.00017 -0.00336 1.92279 A31 1.87426 0.00021 0.00243 0.00145 0.00387 1.87812 A32 1.97657 0.00014 -0.00271 -0.00014 -0.00380 1.97277 A33 1.94094 0.00145 0.01672 0.00529 0.02241 1.96335 A34 1.89313 -0.00053 -0.00601 -0.00482 -0.01064 1.88249 A35 1.90017 -0.00145 -0.00309 -0.00490 -0.00788 1.89229 A36 1.89063 0.00061 -0.00245 0.00663 0.00445 1.89508 A37 1.85800 -0.00025 -0.00287 -0.00208 -0.00501 1.85299 A38 1.98647 -0.00033 0.00045 0.00062 0.00105 1.98752 A39 1.93507 0.00149 0.01534 0.00440 0.01967 1.95474 A40 1.88920 -0.00002 -0.00854 0.00218 -0.00626 1.88294 A41 1.89826 -0.00106 -0.00358 -0.00637 -0.00997 1.88828 A42 1.89553 0.00007 -0.00203 0.00044 -0.00175 1.89379 A43 1.85429 -0.00015 -0.00207 -0.00139 -0.00345 1.85084 D1 -1.10172 -0.00105 -0.02863 -0.04569 -0.07398 -1.17570 D2 3.08553 -0.00029 -0.03236 -0.04819 -0.08018 3.00535 D3 1.06718 -0.00115 -0.03752 -0.05592 -0.09337 0.97381 D4 1.01645 0.00081 0.01406 0.02418 0.03792 1.05438 D5 3.12524 0.00002 0.01932 0.02636 0.04540 -3.11255 D6 -1.14590 0.00082 0.02403 0.03067 0.05445 -1.09145 D7 -3.08916 -0.00065 -0.01777 -0.01750 -0.03534 -3.12450 D8 1.12431 -0.00017 -0.01052 -0.01770 -0.02825 1.09606 D9 -0.94572 -0.00044 -0.00894 -0.02099 -0.02989 -0.97561 D10 -1.08655 -0.00033 -0.01481 -0.01473 -0.02957 -1.11612 D11 3.12692 0.00014 -0.00755 -0.01493 -0.02248 3.10444 D12 1.05690 -0.00012 -0.00598 -0.01822 -0.02413 1.03277 D13 -1.02585 -0.00068 -0.10843 -0.07522 -0.18329 -1.20914 D14 1.13472 -0.00109 -0.09937 -0.09961 -0.19856 0.93616 D15 -3.10470 -0.00063 -0.10057 -0.09181 -0.19200 2.98648 D16 2.39485 -0.00082 -0.07566 -0.02457 -0.10063 2.29421 D17 -1.72776 -0.00123 -0.06660 -0.04896 -0.11591 -1.84367 D18 0.31600 -0.00077 -0.06781 -0.04116 -0.10935 0.20665 D19 -2.52290 -0.00044 0.01275 -0.00349 0.00880 -2.51410 D20 1.61392 0.00026 0.00614 -0.00097 0.00484 1.61875 D21 -0.42358 0.00006 0.00366 0.00145 0.00472 -0.41886 D22 0.32879 0.00003 -0.02220 -0.05530 -0.07740 0.25139 D23 -1.81758 0.00073 -0.02881 -0.05279 -0.08136 -1.89894 D24 2.42810 0.00053 -0.03129 -0.05037 -0.08148 2.34663 D25 2.44749 -0.00080 -0.02516 -0.02097 -0.04681 2.40068 D26 -1.68902 -0.00129 -0.01784 -0.02552 -0.04387 -1.73289 D27 0.33835 -0.00066 -0.01672 -0.02348 -0.04084 0.29752 D28 -0.40603 -0.00007 0.00955 0.03642 0.04630 -0.35973 D29 1.74065 -0.00056 0.01687 0.03187 0.04924 1.78989 D30 -2.51516 0.00007 0.01798 0.03391 0.05227 -2.46289 D31 -3.11196 0.00039 0.04229 -0.05210 -0.00980 -3.12177 D32 0.98456 0.00042 0.02781 -0.02515 0.00264 0.98720 D33 -1.01988 0.00068 0.03462 -0.03192 0.00269 -1.01719 D34 -1.05216 0.00022 0.03459 -0.04597 -0.01139 -1.06355 D35 3.04436 0.00025 0.02011 -0.01902 0.00105 3.04541 D36 1.03992 0.00051 0.02691 -0.02578 0.00110 1.04103 D37 1.00079 -0.00084 0.02853 -0.05509 -0.02651 0.97428 D38 -1.18587 -0.00080 0.01405 -0.02814 -0.01407 -1.19994 D39 3.09288 -0.00054 0.02085 -0.03490 -0.01402 3.07886 D40 0.41827 0.00060 0.03234 0.05931 0.09151 0.50977 D41 2.58701 0.00149 0.04979 0.06238 0.11194 2.69895 D42 -1.68247 0.00075 0.04342 0.06088 0.10423 -1.57823 D43 2.46747 0.00065 0.03955 0.06828 0.10772 2.57519 D44 -1.64697 0.00154 0.05700 0.07136 0.12815 -1.51882 D45 0.36674 0.00080 0.05062 0.06986 0.12044 0.48718 D46 -1.74339 0.00063 0.04240 0.07142 0.11393 -1.62946 D47 0.42535 0.00152 0.05985 0.07450 0.13437 0.55972 D48 2.43906 0.00078 0.05347 0.07300 0.12666 2.56572 D49 -0.26371 -0.00043 -0.00680 -0.02051 -0.02747 -0.29118 D50 -2.43038 -0.00133 -0.02434 -0.02182 -0.04622 -2.47659 D51 1.84188 -0.00063 -0.01887 -0.01702 -0.03599 1.80589 D52 -2.32065 -0.00033 -0.01556 -0.02718 -0.04282 -2.36347 D53 1.79587 -0.00123 -0.03310 -0.02849 -0.06156 1.73431 D54 -0.21506 -0.00052 -0.02763 -0.02369 -0.05134 -0.26640 D55 1.89273 -0.00042 -0.01768 -0.02880 -0.04661 1.84611 D56 -0.27394 -0.00132 -0.03522 -0.03010 -0.06536 -0.33929 D57 -2.28486 -0.00062 -0.02975 -0.02530 -0.05514 -2.34000 Item Value Threshold Converged? Maximum Force 0.004271 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.334039 0.001800 NO RMS Displacement 0.084777 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.264576 0.000000 3 N 2.718238 3.759596 0.000000 4 C 5.107610 1.473413 2.496961 0.000000 5 C 3.871957 2.450037 1.446003 1.532600 0.000000 6 C 1.410814 5.921055 2.498745 4.628478 3.738493 7 C 1.412700 6.169975 2.522250 4.998404 3.736815 8 C 2.448272 4.441530 1.449605 3.120859 2.464379 9 C 2.472587 4.818349 1.455235 3.683086 2.487777 10 H 7.086942 1.018795 4.529022 2.052756 3.341837 11 H 6.259385 1.020443 4.019884 2.046784 2.669764 12 H 5.462022 2.094464 2.755241 1.096342 2.151238 13 H 5.101407 2.167101 2.739937 1.104262 2.173094 14 H 3.911846 2.651513 2.121108 2.157810 1.111337 15 H 4.331764 2.641026 2.077035 2.130066 1.093819 16 H 2.017408 6.434623 3.368467 5.226104 4.414403 17 H 2.063479 6.552022 3.045289 5.158832 4.420779 18 H 2.013222 6.743516 3.338465 5.716253 4.328234 19 H 2.060168 6.864684 3.155985 5.584705 4.503350 20 H 3.338040 4.588908 2.132614 3.182002 3.032301 21 H 2.945497 4.164752 2.071496 3.067941 2.495481 22 H 3.307562 5.152826 2.132098 3.976233 3.098879 23 H 3.067500 4.707572 2.073614 3.850769 2.506737 6 7 8 9 10 6 C 0.000000 7 C 2.302696 0.000000 8 C 1.545683 2.892402 0.000000 9 C 2.845961 1.553628 2.537716 0.000000 10 H 6.603464 7.003174 5.075366 5.637167 0.000000 11 H 5.948661 6.360122 4.527300 5.151960 1.624290 12 H 4.964082 5.112527 3.521287 3.692009 2.398060 13 H 4.352890 5.226477 2.811335 4.117763 2.439808 14 H 3.867394 4.093601 2.723880 3.141474 3.587672 15 H 4.473795 3.901528 3.377368 2.509578 3.580643 16 H 1.093814 3.231592 2.180011 3.868967 7.083020 17 H 1.103871 2.521622 2.194260 3.163854 7.159201 18 H 3.231172 1.093855 3.860026 2.191691 7.641799 19 H 2.571219 1.103723 3.344798 2.194169 7.619214 20 H 2.165561 3.657574 1.105034 3.216926 5.028113 21 H 2.164354 3.662242 1.100562 3.310917 4.797894 22 H 3.501841 2.170026 3.170097 1.105738 5.862823 23 H 3.711189 2.167323 3.337387 1.096434 5.612244 11 12 13 14 15 11 H 0.000000 12 H 2.939579 0.000000 13 H 2.451165 1.768488 0.000000 14 H 2.428847 3.059697 2.549378 0.000000 15 H 2.992583 2.438620 3.052765 1.769529 0.000000 16 H 6.316370 5.699364 4.791152 4.315092 5.243878 17 H 6.708150 5.287977 4.856292 4.748834 5.097547 18 H 6.888929 5.860154 6.064748 4.573021 4.282134 19 H 7.149777 5.533255 5.734816 4.996830 4.693682 20 H 4.796532 3.383806 2.627916 3.463148 3.968311 21 H 4.014591 3.766018 2.615554 2.322926 3.524107 22 H 5.668133 3.668024 4.450054 3.966875 2.990322 23 H 5.000384 3.931097 4.501463 3.032476 2.111313 16 17 18 19 20 16 H 0.000000 17 H 1.775083 0.000000 18 H 4.016602 3.510725 0.000000 19 H 3.510646 2.289741 1.773463 0.000000 20 H 2.684163 2.356558 4.706540 3.841359 0.000000 21 H 2.328032 3.031616 4.493157 4.275389 1.763419 22 H 4.586396 3.498448 2.777438 2.306457 3.538756 23 H 4.641570 4.172298 2.302081 2.976795 4.117492 21 22 23 21 H 0.000000 22 H 4.085090 0.000000 23 H 3.880615 1.759265 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.485056 0.206496 -0.699585 2 7 0 -3.759409 -0.100657 -0.303080 3 7 0 -0.039066 -0.177280 0.233334 4 6 0 -2.501811 0.197479 0.404385 5 6 0 -1.327924 -0.389693 -0.386867 6 6 0 1.986956 1.276465 0.073370 7 6 0 2.336166 -0.999012 0.021737 8 6 0 0.454867 1.185382 0.256527 9 6 0 0.854626 -1.318364 0.363517 10 1 0 -4.542676 0.301239 0.209673 11 1 0 -3.751507 0.372597 -1.207111 12 1 0 -2.538146 -0.284270 1.388541 13 1 0 -2.336438 1.275192 0.579257 14 1 0 -1.356393 0.027760 -1.416427 15 1 0 -1.505005 -1.465208 -0.478241 16 1 0 2.249561 2.195541 -0.458387 17 1 0 2.496714 1.296808 1.052280 18 1 0 2.763193 -1.785292 -0.607492 19 1 0 2.937343 -0.947620 0.945939 20 1 0 0.181960 1.718198 1.185359 21 1 0 -0.029775 1.734083 -0.565230 22 1 0 0.821220 -1.757005 1.377981 23 1 0 0.501545 -2.101980 -0.317252 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9017428 0.8081947 0.7240164 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.0625568342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.736734439 A.U. after 11 cycles Convg = 0.8387D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002282223 RMS 0.000575421 Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.64D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00238 0.00245 0.00388 0.00488 0.00642 Eigenvalues --- 0.00806 0.01799 0.03020 0.03655 0.04185 Eigenvalues --- 0.04409 0.04566 0.04792 0.05087 0.05461 Eigenvalues --- 0.05474 0.05551 0.05656 0.05948 0.06118 Eigenvalues --- 0.08957 0.09362 0.09416 0.09609 0.09652 Eigenvalues --- 0.10105 0.11537 0.11721 0.11882 0.12580 Eigenvalues --- 0.13243 0.13934 0.15964 0.16076 0.19119 Eigenvalues --- 0.20013 0.22001 0.22630 0.23436 0.25803 Eigenvalues --- 0.26738 0.27662 0.28647 0.31217 0.32930 Eigenvalues --- 0.33796 0.34224 0.34295 0.34350 0.34377 Eigenvalues --- 0.34386 0.34471 0.34488 0.34497 0.34519 Eigenvalues --- 0.34572 0.34658 0.35313 0.36958 0.38317 Eigenvalues --- 0.39972 0.43970 0.440461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.480 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08021462 RMS(Int)= 0.00305693 Iteration 2 RMS(Cart)= 0.00390725 RMS(Int)= 0.00034249 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00034245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66605 0.00202 0.00000 0.00411 0.00392 2.66997 R2 2.66962 0.00154 0.00000 0.00287 0.00309 2.67270 R3 2.78435 -0.00209 0.00000 -0.00876 -0.00876 2.77558 R4 1.92524 0.00002 0.00000 -0.00017 -0.00017 1.92507 R5 1.92836 -0.00006 0.00000 -0.00031 -0.00031 1.92805 R6 2.73255 0.00125 0.00000 0.00235 0.00235 2.73490 R7 2.73936 0.00111 0.00000 0.00405 0.00388 2.74324 R8 2.74999 0.00004 0.00000 0.00143 0.00153 2.75152 R9 2.89619 0.00133 0.00000 0.00626 0.00626 2.90245 R10 2.07179 0.00004 0.00000 0.00048 0.00048 2.07226 R11 2.08675 0.00024 0.00000 0.00224 0.00224 2.08900 R12 2.10012 -0.00019 0.00000 0.00026 0.00026 2.10038 R13 2.06702 0.00007 0.00000 0.00021 0.00021 2.06723 R14 2.92092 -0.00173 0.00000 -0.01243 -0.01272 2.90820 R15 2.06701 0.00010 0.00000 0.00046 0.00046 2.06747 R16 2.08601 -0.00000 0.00000 0.00063 0.00063 2.08665 R17 2.93593 0.00031 0.00000 0.00362 0.00395 2.93988 R18 2.06709 0.00000 0.00000 0.00005 0.00005 2.06713 R19 2.08573 -0.00006 0.00000 0.00037 0.00037 2.08610 R20 2.08821 0.00013 0.00000 0.00130 0.00130 2.08951 R21 2.07976 0.00076 0.00000 0.00430 0.00430 2.08406 R22 2.08954 -0.00025 0.00000 -0.00040 -0.00040 2.08914 R23 2.07196 0.00008 0.00000 0.00049 0.00049 2.07245 A1 1.90733 0.00010 0.00000 -0.02056 -0.02106 1.88627 A2 1.91211 0.00034 0.00000 0.00627 0.00625 1.91836 A3 1.90173 0.00028 0.00000 0.00609 0.00607 1.90780 A4 1.84303 -0.00009 0.00000 0.00168 0.00163 1.84466 A5 2.03606 -0.00228 0.00000 -0.03100 -0.03096 2.00510 A6 2.06073 0.00193 0.00000 0.00279 0.00228 2.06301 A7 2.12517 0.00028 0.00000 0.00395 0.00190 2.12707 A8 1.90534 0.00104 0.00000 0.00764 0.00764 1.91298 A9 1.89001 -0.00026 0.00000 -0.00057 -0.00055 1.88946 A10 1.98378 0.00010 0.00000 0.01148 0.01149 1.99527 A11 1.89704 -0.00033 0.00000 -0.00617 -0.00619 1.89084 A12 1.91874 -0.00065 0.00000 -0.00793 -0.00801 1.91073 A13 1.86676 0.00006 0.00000 -0.00538 -0.00544 1.86132 A14 1.98776 0.00007 0.00000 -0.00265 -0.00268 1.98508 A15 1.94443 -0.00059 0.00000 -0.00962 -0.00964 1.93479 A16 1.90135 0.00037 0.00000 0.00875 0.00875 1.91010 A17 1.89100 0.00034 0.00000 -0.00003 -0.00008 1.89092 A18 1.87113 -0.00012 0.00000 0.00461 0.00460 1.87573 A19 1.86274 -0.00006 0.00000 -0.00040 -0.00038 1.86236 A20 1.95000 -0.00058 0.00000 -0.01468 -0.01603 1.93397 A21 1.86099 0.00074 0.00000 0.01578 0.01623 1.87722 A22 1.91431 0.00017 0.00000 -0.00054 -0.00019 1.91412 A23 1.92313 -0.00048 0.00000 -0.00244 -0.00188 1.92125 A24 1.93236 0.00019 0.00000 0.00081 0.00088 1.93324 A25 1.88049 0.00000 0.00000 0.00215 0.00201 1.88250 A26 1.96951 -0.00062 0.00000 -0.00560 -0.00608 1.96344 A27 1.85306 0.00056 0.00000 0.01135 0.01138 1.86444 A28 1.90753 0.00019 0.00000 -0.00416 -0.00392 1.90362 A29 1.92950 -0.00040 0.00000 -0.00174 -0.00149 1.92802 A30 1.92279 0.00028 0.00000 -0.00147 -0.00152 1.92127 A31 1.87812 0.00003 0.00000 0.00234 0.00230 1.88042 A32 1.97277 0.00040 0.00000 0.00089 -0.00074 1.97203 A33 1.96335 0.00013 0.00000 0.00925 0.00981 1.97316 A34 1.88249 0.00015 0.00000 0.00020 0.00063 1.88311 A35 1.89229 -0.00060 0.00000 -0.00707 -0.00667 1.88562 A36 1.89508 -0.00014 0.00000 -0.00161 -0.00107 1.89401 A37 1.85299 0.00004 0.00000 -0.00207 -0.00230 1.85069 A38 1.98752 -0.00004 0.00000 0.00658 0.00598 1.99350 A39 1.95474 0.00004 0.00000 0.00311 0.00319 1.95793 A40 1.88294 0.00010 0.00000 -0.00269 -0.00241 1.88053 A41 1.88828 -0.00015 0.00000 -0.00902 -0.00874 1.87955 A42 1.89379 0.00008 0.00000 0.00340 0.00347 1.89725 A43 1.85084 -0.00002 0.00000 -0.00179 -0.00186 1.84898 D1 -1.17570 -0.00053 0.00000 -0.05893 -0.05845 -1.23415 D2 3.00535 -0.00008 0.00000 -0.05748 -0.05703 2.94832 D3 0.97381 -0.00057 0.00000 -0.06838 -0.06833 0.90549 D4 1.05438 0.00041 0.00000 0.02097 0.02067 1.07505 D5 -3.11255 -0.00008 0.00000 0.02308 0.02279 -3.08975 D6 -1.09145 0.00035 0.00000 0.02977 0.02958 -1.06187 D7 -3.12450 -0.00031 0.00000 -0.04383 -0.04387 3.11482 D8 1.09606 -0.00035 0.00000 -0.04040 -0.04042 1.05564 D9 -0.97561 -0.00031 0.00000 -0.04034 -0.04033 -1.01594 D10 -1.11612 -0.00008 0.00000 -0.03504 -0.03506 -1.15117 D11 3.10444 -0.00011 0.00000 -0.03161 -0.03160 3.07284 D12 1.03277 -0.00008 0.00000 -0.03155 -0.03151 1.00126 D13 -1.20914 -0.00049 0.00000 -0.15447 -0.15438 -1.36352 D14 0.93616 -0.00045 0.00000 -0.16403 -0.16390 0.77225 D15 2.98648 -0.00064 0.00000 -0.16477 -0.16468 2.82179 D16 2.29421 -0.00033 0.00000 -0.08656 -0.08667 2.20754 D17 -1.84367 -0.00029 0.00000 -0.09612 -0.09620 -1.93987 D18 0.20665 -0.00048 0.00000 -0.09687 -0.09698 0.10967 D19 -2.51410 -0.00065 0.00000 -0.04424 -0.04468 -2.55877 D20 1.61875 -0.00026 0.00000 -0.04270 -0.04286 1.57590 D21 -0.41886 -0.00048 0.00000 -0.04557 -0.04605 -0.46492 D22 0.25139 -0.00047 0.00000 -0.11548 -0.11540 0.13599 D23 -1.89894 -0.00008 0.00000 -0.11394 -0.11358 -2.01252 D24 2.34663 -0.00030 0.00000 -0.11681 -0.11678 2.22985 D25 2.40068 -0.00030 0.00000 0.00343 0.00300 2.40368 D26 -1.73289 -0.00050 0.00000 -0.00109 -0.00155 -1.73445 D27 0.29752 -0.00045 0.00000 -0.00316 -0.00350 0.29401 D28 -0.35973 0.00040 0.00000 0.08257 0.08275 -0.27697 D29 1.78989 0.00019 0.00000 0.07804 0.07820 1.86809 D30 -2.46289 0.00025 0.00000 0.07598 0.07625 -2.38664 D31 -3.12177 -0.00017 0.00000 0.00389 0.00388 -3.11789 D32 0.98720 0.00029 0.00000 0.01833 0.01833 1.00552 D33 -1.01719 0.00025 0.00000 0.01646 0.01645 -1.00073 D34 -1.06355 -0.00008 0.00000 0.00400 0.00398 -1.05958 D35 3.04541 0.00038 0.00000 0.01845 0.01842 3.06384 D36 1.04103 0.00034 0.00000 0.01658 0.01655 1.05758 D37 0.97428 -0.00057 0.00000 -0.01048 -0.01045 0.96383 D38 -1.19994 -0.00010 0.00000 0.00396 0.00400 -1.19595 D39 3.07886 -0.00014 0.00000 0.00209 0.00212 3.08098 D40 0.50977 0.00037 0.00000 0.10204 0.10189 0.61166 D41 2.69895 0.00037 0.00000 0.10932 0.10903 2.80799 D42 -1.57823 0.00003 0.00000 0.10232 0.10230 -1.47594 D43 2.57519 0.00060 0.00000 0.11086 0.11078 2.68597 D44 -1.51882 0.00061 0.00000 0.11814 0.11792 -1.40090 D45 0.48718 0.00027 0.00000 0.11114 0.11119 0.59837 D46 -1.62946 0.00042 0.00000 0.11249 0.11263 -1.51683 D47 0.55972 0.00042 0.00000 0.11977 0.11978 0.67950 D48 2.56572 0.00008 0.00000 0.11277 0.11304 2.67876 D49 -0.29118 -0.00032 0.00000 -0.03378 -0.03399 -0.32518 D50 -2.47659 -0.00022 0.00000 -0.03557 -0.03564 -2.51223 D51 1.80589 -0.00016 0.00000 -0.03055 -0.03070 1.77518 D52 -2.36347 -0.00035 0.00000 -0.04330 -0.04340 -2.40687 D53 1.73431 -0.00026 0.00000 -0.04509 -0.04505 1.68926 D54 -0.26640 -0.00019 0.00000 -0.04007 -0.04011 -0.30651 D55 1.84611 -0.00032 0.00000 -0.04419 -0.04436 1.80175 D56 -0.33929 -0.00022 0.00000 -0.04598 -0.04601 -0.38531 D57 -2.34000 -0.00016 0.00000 -0.04095 -0.04108 -2.38108 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.296201 0.001800 NO RMS Displacement 0.079867 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.290641 0.000000 3 N 2.727815 3.762124 0.000000 4 C 5.141378 1.468776 2.498616 0.000000 5 C 3.874353 2.455653 1.447246 1.535910 0.000000 6 C 1.412887 5.949837 2.494136 4.671260 3.731112 7 C 1.414334 6.174138 2.529586 4.996631 3.746424 8 C 2.430940 4.466898 1.451660 3.179882 2.443332 9 C 2.470710 4.800856 1.456043 3.653911 2.491234 10 H 7.129958 1.018704 4.531951 2.052882 3.348953 11 H 6.322764 1.020280 4.042916 2.046780 2.697176 12 H 5.472155 2.090230 2.749185 1.096595 2.149728 13 H 5.162885 2.171796 2.729778 1.105450 2.171003 14 H 3.922316 2.668515 2.115478 2.160743 1.111476 15 H 4.288819 2.645971 2.084483 2.136488 1.093931 16 H 2.031202 6.511619 3.386139 5.315017 4.437820 17 H 2.065393 6.524401 2.989996 5.139211 4.369449 18 H 2.022994 6.758435 3.355889 5.719126 4.353475 19 H 2.058922 6.845117 3.143219 5.556072 4.497345 20 H 3.339715 4.578809 2.141743 3.215241 2.998433 21 H 2.879899 4.245564 2.075427 3.205266 2.473750 22 H 3.310684 5.118244 2.134875 3.925596 3.104873 23 H 3.055011 4.680803 2.072741 3.808825 2.507908 6 7 8 9 10 6 C 0.000000 7 C 2.288364 0.000000 8 C 1.538951 2.889951 0.000000 9 C 2.832997 1.555720 2.541560 0.000000 10 H 6.660735 6.999018 5.138751 5.600883 0.000000 11 H 5.987723 6.413467 4.531657 5.180273 1.625092 12 H 5.008569 5.071814 3.617221 3.624502 2.383630 13 H 4.414934 5.230293 2.884059 4.081835 2.464359 14 H 3.830685 4.134477 2.621905 3.176972 3.613582 15 H 4.443939 3.889539 3.353264 2.515226 3.578266 16 H 1.094059 3.226223 2.172892 3.871714 7.201169 17 H 1.104207 2.471122 2.189214 3.101528 7.151015 18 H 3.227277 1.093880 3.859332 2.192478 7.641253 19 H 2.534960 1.103916 3.336717 2.195039 7.584714 20 H 2.155189 3.697722 1.105724 3.268135 5.057775 21 H 2.159336 3.617223 1.102839 3.281770 4.951703 22 H 3.498464 2.165109 3.205680 1.105527 5.793908 23 H 3.692511 2.171933 3.320211 1.096696 5.559760 11 12 13 14 15 11 H 0.000000 12 H 2.938303 0.000000 13 H 2.451489 1.766078 0.000000 14 H 2.472123 3.059765 2.544747 0.000000 15 H 3.019279 2.446823 3.054817 1.769483 0.000000 16 H 6.402211 5.787344 4.911645 4.306718 5.234479 17 H 6.691396 5.270423 4.841922 4.677175 5.040645 18 H 6.974199 5.802804 6.083134 4.659234 4.268614 19 H 7.169608 5.474488 5.692655 5.008827 4.693989 20 H 4.720442 3.518685 2.618961 3.307030 3.978205 21 H 4.063798 3.932249 2.839529 2.176346 3.456594 22 H 5.674350 3.576550 4.374437 3.996625 3.031542 23 H 5.038783 3.834317 4.465899 3.097201 2.092509 16 17 18 19 20 16 H 0.000000 17 H 1.776855 0.000000 18 H 4.029694 3.469651 0.000000 19 H 3.465920 2.210560 1.775132 0.000000 20 H 2.624843 2.376635 4.744379 3.885456 0.000000 21 H 2.345900 3.048521 4.441900 4.237528 1.764260 22 H 4.588333 3.439174 2.754363 2.305724 3.644037 23 H 4.645575 4.111644 2.311525 2.990379 4.143846 21 22 23 21 H 0.000000 22 H 4.096963 0.000000 23 H 3.814787 1.758072 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.503524 0.194166 -0.681323 2 7 0 -3.768917 -0.091301 -0.297710 3 7 0 -0.044260 -0.156762 0.227862 4 6 0 -2.515973 0.147603 0.430547 5 6 0 -1.327312 -0.322947 -0.420739 6 6 0 2.012832 1.249444 0.119838 7 6 0 2.326862 -1.015486 0.029925 8 6 0 0.477490 1.197797 0.211638 9 6 0 0.830342 -1.316356 0.330205 10 1 0 -4.562249 0.195797 0.273216 11 1 0 -3.795976 0.503061 -1.126549 12 1 0 -2.536127 -0.445487 1.352697 13 1 0 -2.358933 1.199023 0.733650 14 1 0 -1.354183 0.220701 -1.389813 15 1 0 -1.485438 -1.380992 -0.649257 16 1 0 2.330124 2.189258 -0.341726 17 1 0 2.467163 1.195400 1.124794 18 1 0 2.761060 -1.810002 -0.583907 19 1 0 2.900159 -0.966950 0.972053 20 1 0 0.166878 1.792003 1.090879 21 1 0 0.056473 1.712581 -0.668132 22 1 0 0.776798 -1.792907 1.326309 23 1 0 0.472843 -2.068694 -0.383184 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9511937 0.8031960 0.7209822 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.9614457052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.737668128 A.U. after 11 cycles Convg = 0.9091D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001883771 RMS 0.000504381 Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.99D-01 RLast= 5.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00243 0.00397 0.00531 0.00794 Eigenvalues --- 0.00833 0.02171 0.03013 0.03660 0.04148 Eigenvalues --- 0.04468 0.04481 0.04829 0.05150 0.05462 Eigenvalues --- 0.05489 0.05574 0.05672 0.05975 0.06249 Eigenvalues --- 0.08970 0.09347 0.09415 0.09637 0.09678 Eigenvalues --- 0.10328 0.11425 0.11679 0.11776 0.12618 Eigenvalues --- 0.13237 0.13980 0.15994 0.16100 0.18910 Eigenvalues --- 0.19714 0.21968 0.22295 0.23455 0.26179 Eigenvalues --- 0.26903 0.28256 0.28604 0.31273 0.32958 Eigenvalues --- 0.33768 0.34247 0.34295 0.34336 0.34359 Eigenvalues --- 0.34458 0.34470 0.34486 0.34514 0.34569 Eigenvalues --- 0.34617 0.34661 0.35268 0.36725 0.38242 Eigenvalues --- 0.39027 0.43971 0.440481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.718 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.38720 -0.38720 Cosine: 0.718 > 0.500 Length: 1.391 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.12476521 RMS(Int)= 0.00673249 Iteration 2 RMS(Cart)= 0.00911104 RMS(Int)= 0.00116521 Iteration 3 RMS(Cart)= 0.00004772 RMS(Int)= 0.00116468 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116468 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66997 0.00169 0.00152 0.00421 0.00625 2.67622 R2 2.67270 0.00079 0.00120 0.00208 0.00447 2.67717 R3 2.77558 -0.00066 -0.00339 -0.00559 -0.00898 2.76660 R4 1.92507 -0.00011 -0.00007 -0.00049 -0.00056 1.92452 R5 1.92805 -0.00009 -0.00012 -0.00041 -0.00053 1.92752 R6 2.73490 0.00144 0.00091 0.00305 0.00396 2.73886 R7 2.74324 0.00188 0.00150 0.00515 0.00533 2.74857 R8 2.75152 0.00095 0.00059 0.00325 0.00324 2.75477 R9 2.90245 -0.00003 0.00242 0.00120 0.00362 2.90607 R10 2.07226 -0.00004 0.00019 0.00028 0.00047 2.07273 R11 2.08900 -0.00015 0.00087 0.00112 0.00199 2.09099 R12 2.10038 -0.00122 0.00010 -0.00306 -0.00296 2.09743 R13 2.06723 0.00053 0.00008 0.00197 0.00205 2.06928 R14 2.90820 -0.00150 -0.00493 -0.01256 -0.01810 2.89010 R15 2.06747 0.00001 0.00018 0.00036 0.00054 2.06801 R16 2.08665 -0.00043 0.00025 -0.00075 -0.00051 2.08614 R17 2.93988 -0.00075 0.00153 -0.00064 0.00172 2.94160 R18 2.06713 -0.00007 0.00002 -0.00007 -0.00005 2.06708 R19 2.08610 -0.00049 0.00014 -0.00104 -0.00090 2.08520 R20 2.08951 -0.00044 0.00050 -0.00025 0.00025 2.08977 R21 2.08406 0.00004 0.00167 0.00223 0.00389 2.08795 R22 2.08914 -0.00050 -0.00015 -0.00088 -0.00104 2.08811 R23 2.07245 0.00040 0.00019 0.00181 0.00200 2.07445 A1 1.88627 0.00037 -0.00815 -0.00398 -0.01227 1.87400 A2 1.91836 -0.00026 0.00242 0.00268 0.00506 1.92342 A3 1.90780 0.00026 0.00235 0.00640 0.00871 1.91651 A4 1.84466 0.00006 0.00063 0.00144 0.00199 1.84665 A5 2.00510 0.00164 -0.01199 -0.00564 -0.01554 1.98956 A6 2.06301 -0.00152 0.00088 -0.01006 -0.00734 2.05567 A7 2.12707 -0.00019 0.00074 0.00614 0.00050 2.12757 A8 1.91298 0.00031 0.00296 0.00364 0.00659 1.91957 A9 1.88946 0.00002 -0.00021 0.00131 0.00113 1.89059 A10 1.99527 -0.00039 0.00445 0.00418 0.00866 2.00392 A11 1.89084 0.00000 -0.00240 -0.00258 -0.00502 1.88583 A12 1.91073 -0.00003 -0.00310 -0.00497 -0.00815 1.90258 A13 1.86132 0.00010 -0.00211 -0.00201 -0.00419 1.85713 A14 1.98508 -0.00002 -0.00104 -0.00281 -0.00389 1.98119 A15 1.93479 -0.00045 -0.00373 -0.00564 -0.00939 1.92541 A16 1.91010 0.00026 0.00339 0.00562 0.00902 1.91912 A17 1.89092 0.00038 -0.00003 0.00167 0.00158 1.89251 A18 1.87573 -0.00011 0.00178 0.00200 0.00377 1.87950 A19 1.86236 -0.00006 -0.00015 -0.00052 -0.00064 1.86172 A20 1.93397 -0.00000 -0.00621 -0.00581 -0.01558 1.91839 A21 1.87722 0.00018 0.00628 0.00583 0.01330 1.89052 A22 1.91412 -0.00026 -0.00007 -0.00229 -0.00130 1.91282 A23 1.92125 0.00005 -0.00073 -0.00067 0.00011 1.92136 A24 1.93324 0.00010 0.00034 0.00195 0.00244 1.93568 A25 1.88250 -0.00007 0.00078 0.00128 0.00171 1.88421 A26 1.96344 0.00008 -0.00235 0.00484 0.00091 1.96434 A27 1.86444 0.00017 0.00441 0.00280 0.00755 1.87199 A28 1.90362 -0.00006 -0.00152 -0.00136 -0.00219 1.90143 A29 1.92802 -0.00005 -0.00058 -0.00387 -0.00375 1.92427 A30 1.92127 -0.00013 -0.00059 -0.00235 -0.00292 1.91835 A31 1.88042 -0.00001 0.00089 -0.00009 0.00065 1.88107 A32 1.97203 0.00017 -0.00029 0.00226 -0.00448 1.96755 A33 1.97316 -0.00081 0.00380 -0.00592 -0.00007 1.97308 A34 1.88311 0.00058 0.00024 0.00804 0.01005 1.89317 A35 1.88562 0.00044 -0.00258 -0.00224 -0.00272 1.88291 A36 1.89401 -0.00051 -0.00042 -0.00220 -0.00095 1.89305 A37 1.85069 0.00013 -0.00089 0.00005 -0.00169 1.84899 A38 1.99350 0.00018 0.00231 0.01194 0.01030 2.00380 A39 1.95793 -0.00038 0.00124 -0.00380 -0.00147 1.95646 A40 1.88053 0.00017 -0.00093 0.00101 0.00133 1.88186 A41 1.87955 0.00001 -0.00338 -0.00827 -0.01045 1.86910 A42 1.89725 -0.00004 0.00134 0.00030 0.00270 1.89996 A43 1.84898 0.00006 -0.00072 -0.00196 -0.00319 1.84579 D1 -1.23415 0.00022 -0.02263 -0.02166 -0.04280 -1.27695 D2 2.94832 0.00005 -0.02208 -0.02107 -0.04195 2.90637 D3 0.90549 0.00017 -0.02646 -0.02464 -0.05084 0.85464 D4 1.07505 -0.00041 0.00800 -0.01016 -0.00298 1.07207 D5 -3.08975 -0.00030 0.00883 -0.01016 -0.00200 -3.09176 D6 -1.06187 -0.00026 0.01145 -0.00946 0.00168 -1.06018 D7 3.11482 -0.00007 -0.01699 -0.03848 -0.05551 3.05930 D8 1.05564 -0.00026 -0.01565 -0.03818 -0.05386 1.00179 D9 -1.01594 -0.00015 -0.01561 -0.03917 -0.05477 -1.07071 D10 -1.15117 0.00001 -0.01357 -0.03160 -0.04518 -1.19635 D11 3.07284 -0.00018 -0.01224 -0.03130 -0.04352 3.02932 D12 1.00126 -0.00007 -0.01220 -0.03229 -0.04444 0.95682 D13 -1.36352 -0.00016 -0.05977 -0.08029 -0.14072 -1.50424 D14 0.77225 -0.00002 -0.06346 -0.08444 -0.14851 0.62375 D15 2.82179 -0.00020 -0.06377 -0.08500 -0.14941 2.67238 D16 2.20754 0.00002 -0.03356 -0.06001 -0.09295 2.11459 D17 -1.93987 0.00017 -0.03725 -0.06416 -0.10074 -2.04061 D18 0.10967 -0.00001 -0.03755 -0.06471 -0.10165 0.00802 D19 -2.55877 -0.00030 -0.01730 -0.15031 -0.16784 -2.72661 D20 1.57590 -0.00039 -0.01659 -0.14444 -0.16066 1.41524 D21 -0.46492 -0.00044 -0.01783 -0.14623 -0.16501 -0.62993 D22 0.13599 -0.00083 -0.04468 -0.17594 -0.22016 -0.08417 D23 -2.01252 -0.00092 -0.04398 -0.17007 -0.21298 -2.22550 D24 2.22985 -0.00097 -0.04522 -0.17186 -0.21734 2.01251 D25 2.40368 0.00082 0.00116 0.12259 0.12391 2.52758 D26 -1.73445 0.00067 -0.00060 0.11771 0.11666 -1.61779 D27 0.29401 0.00064 -0.00136 0.11382 0.11278 0.40679 D28 -0.27697 0.00059 0.03204 0.14778 0.17998 -0.09699 D29 1.86809 0.00044 0.03028 0.14290 0.17274 2.04083 D30 -2.38664 0.00040 0.02953 0.13901 0.16886 -2.21778 D31 -3.11789 -0.00037 0.00150 -0.00542 -0.00392 -3.12181 D32 1.00552 -0.00006 0.00710 0.00257 0.00967 1.01519 D33 -1.00073 -0.00013 0.00637 0.00131 0.00767 -0.99306 D34 -1.05958 -0.00017 0.00154 -0.00328 -0.00178 -1.06135 D35 3.06384 0.00015 0.00713 0.00471 0.01181 3.07565 D36 1.05758 0.00008 0.00641 0.00344 0.00982 1.06740 D37 0.96383 -0.00006 -0.00405 -0.00980 -0.01381 0.95002 D38 -1.19595 0.00025 0.00155 -0.00180 -0.00021 -1.19616 D39 3.08098 0.00018 0.00082 -0.00307 -0.00221 3.07877 D40 0.61166 0.00015 0.03945 0.11135 0.15027 0.76193 D41 2.80799 -0.00045 0.04222 0.10358 0.14498 2.95297 D42 -1.47594 -0.00034 0.03961 0.10135 0.14112 -1.33482 D43 2.68597 0.00039 0.04289 0.11452 0.15706 2.84302 D44 -1.40090 -0.00021 0.04566 0.10674 0.15177 -1.24912 D45 0.59837 -0.00010 0.04305 0.10451 0.14791 0.74627 D46 -1.51683 0.00040 0.04361 0.11691 0.16080 -1.35603 D47 0.67950 -0.00020 0.04638 0.10913 0.15551 0.83501 D48 2.67876 -0.00008 0.04377 0.10690 0.15165 2.83041 D49 -0.32518 0.00001 -0.01316 -0.05120 -0.06463 -0.38980 D50 -2.51223 0.00037 -0.01380 -0.04828 -0.06183 -2.57406 D51 1.77518 0.00032 -0.01189 -0.04186 -0.05409 1.72109 D52 -2.40687 -0.00023 -0.01680 -0.05529 -0.07223 -2.47910 D53 1.68926 0.00013 -0.01744 -0.05237 -0.06943 1.61982 D54 -0.30651 0.00008 -0.01553 -0.04596 -0.06170 -0.36821 D55 1.80175 -0.00011 -0.01718 -0.05129 -0.06889 1.73286 D56 -0.38531 0.00025 -0.01782 -0.04837 -0.06609 -0.45140 D57 -2.38108 0.00020 -0.01590 -0.04195 -0.05835 -2.43943 Item Value Threshold Converged? Maximum Force 0.001884 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.580632 0.001800 NO RMS Displacement 0.125104 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.394202 0.000000 3 N 2.759076 3.763131 0.000000 4 C 5.214341 1.464023 2.498801 0.000000 5 C 3.964096 2.459083 1.449343 1.537827 0.000000 6 C 1.416196 5.987118 2.484689 4.697146 3.755492 7 C 1.416699 6.193955 2.540166 4.987562 3.790355 8 C 2.412504 4.503757 1.454482 3.248141 2.435263 9 C 2.474152 4.772476 1.457760 3.613071 2.489011 10 H 7.225855 1.018410 4.531506 2.051917 3.352163 11 H 6.497463 1.019999 4.067737 2.048375 2.729162 12 H 5.483231 2.087116 2.744730 1.096842 2.147847 13 H 5.236934 2.174289 2.715933 1.106503 2.167440 14 H 4.076309 2.679778 2.109411 2.162448 1.109910 15 H 4.351203 2.652263 2.093572 2.141781 1.095017 16 H 2.043875 6.622328 3.402772 5.404470 4.510580 17 H 2.067124 6.428438 2.906963 5.031644 4.299193 18 H 2.030518 6.817865 3.381176 5.736537 4.430550 19 H 2.059027 6.785052 3.121359 5.470664 4.489575 20 H 3.341003 4.503817 2.144279 3.201541 2.916465 21 H 2.792213 4.429610 2.086768 3.434741 2.517851 22 H 3.322168 4.999096 2.134928 3.807588 3.051714 23 H 3.037070 4.691326 2.075987 3.803431 2.524350 6 7 8 9 10 6 C 0.000000 7 C 2.282705 0.000000 8 C 1.529375 2.887880 0.000000 9 C 2.823323 1.556630 2.545880 0.000000 10 H 6.705735 6.988394 5.213866 5.547238 0.000000 11 H 6.066002 6.506202 4.559941 5.202846 1.625857 12 H 5.002469 4.995878 3.711060 3.545613 2.365001 13 H 4.441987 5.210871 2.972356 4.033266 2.490118 14 H 3.878228 4.243046 2.547566 3.206771 3.635761 15 H 4.452797 3.927541 3.330885 2.516081 3.571690 16 H 1.094344 3.225753 2.164752 3.874834 7.330591 17 H 1.103939 2.438261 2.182338 3.045356 7.045763 18 H 3.228222 1.093854 3.851454 2.190532 7.661291 19 H 2.523383 1.103440 3.345973 2.193341 7.482559 20 H 2.144894 3.757270 1.105857 3.341359 5.034962 21 H 2.151776 3.540676 1.104898 3.220061 5.213479 22 H 3.520428 2.157568 3.270855 1.104978 5.635115 23 H 3.660841 2.175520 3.276948 1.097753 5.544910 11 12 13 14 15 11 H 0.000000 12 H 2.938155 0.000000 13 H 2.447556 1.764360 0.000000 14 H 2.518285 3.058510 2.540835 0.000000 15 H 3.057633 2.451941 3.055886 1.768668 0.000000 16 H 6.558947 5.836824 5.009485 4.411026 5.283597 17 H 6.638040 5.127087 4.721377 4.638895 4.974412 18 H 7.125990 5.734813 6.092672 4.825216 4.335612 19 H 7.178792 5.320418 5.586532 5.061903 4.697100 20 H 4.572227 3.619379 2.579905 3.087985 3.933663 21 H 4.245529 4.160111 3.172188 2.130654 3.417120 22 H 5.606263 3.411769 4.256747 3.975803 2.982837 23 H 5.100997 3.798847 4.452026 3.140218 2.112871 16 17 18 19 20 16 H 0.000000 17 H 1.777974 0.000000 18 H 4.042144 3.447566 0.000000 19 H 3.443613 2.171892 1.775144 0.000000 20 H 2.553239 2.415539 4.793645 3.975913 0.000000 21 H 2.378783 3.063853 4.342351 4.192707 1.764886 22 H 4.613321 3.413909 2.717094 2.305399 3.817442 23 H 4.629786 4.050262 2.321146 3.005471 4.162394 21 22 23 21 H 0.000000 22 H 4.103820 0.000000 23 H 3.674466 1.756359 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.584852 0.181707 -0.586955 2 7 0 -3.794384 -0.079261 -0.236140 3 7 0 -0.052647 -0.127704 0.161620 4 6 0 -2.522001 0.106943 0.463670 5 6 0 -1.352680 -0.259991 -0.465286 6 6 0 2.033362 1.221644 0.200446 7 6 0 2.316520 -1.040119 0.078007 8 6 0 0.508575 1.211805 0.082484 9 6 0 0.791855 -1.313874 0.231476 10 1 0 -4.572807 0.087624 0.398970 11 1 0 -3.886352 0.615797 -0.976974 12 1 0 -2.498899 -0.573075 1.323962 13 1 0 -2.357512 1.124759 0.865343 14 1 0 -1.410451 0.378635 -1.371221 15 1 0 -1.503681 -1.292114 -0.798428 16 1 0 2.432093 2.174733 -0.160418 17 1 0 2.347987 1.097084 1.251245 18 1 0 2.787521 -1.837000 -0.504792 19 1 0 2.796664 -1.020326 1.071310 20 1 0 0.104131 1.896776 0.850702 21 1 0 0.230180 1.650945 -0.892427 22 1 0 0.654844 -1.866486 1.178485 23 1 0 0.472892 -2.000691 -0.563261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0538074 0.7930028 0.7108616 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.2984130128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.739042515 A.U. after 11 cycles Convg = 0.8361D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003585785 RMS 0.000868403 Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.10D+00 RLast= 8.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.19580 0.00008 0.00243 0.00513 0.00652 Eigenvalues --- 0.00816 0.00928 0.02976 0.03266 0.04096 Eigenvalues --- 0.04356 0.04489 0.04689 0.05028 0.05425 Eigenvalues --- 0.05457 0.05507 0.05624 0.05983 0.06073 Eigenvalues --- 0.07657 0.09066 0.09370 0.09418 0.09686 Eigenvalues --- 0.09754 0.11262 0.11604 0.11691 0.12559 Eigenvalues --- 0.13206 0.13300 0.15534 0.16075 0.18023 Eigenvalues --- 0.19083 0.20661 0.21897 0.22105 0.24006 Eigenvalues --- 0.26262 0.26981 0.28577 0.31017 0.32590 Eigenvalues --- 0.33339 0.33970 0.34248 0.34295 0.34313 Eigenvalues --- 0.34381 0.34454 0.34485 0.34508 0.34514 Eigenvalues --- 0.34570 0.34611 0.35195 0.35823 0.38005 Eigenvalues --- 0.38410 0.43967 0.440471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.195796 Eigenvector: 1 R1 0.09074 R2 0.11123 R3 -0.15871 R4 -0.00271 R5 0.00317 R6 0.07798 R7 0.11595 R8 -0.04917 R9 0.04102 R10 0.01093 R11 0.03987 R12 0.00546 R13 0.00211 R14 -0.00317 R15 0.01403 R16 0.00189 R17 0.17192 R18 0.01190 R19 -0.00234 R20 0.05618 R21 -0.01611 R22 0.01204 R23 -0.08115 A1 -0.05076 A2 0.03941 A3 0.08491 A4 -0.02671 A5 -0.19152 A6 0.24952 A7 -0.02210 A8 0.06692 A9 0.01370 A10 0.08088 A11 -0.08074 A12 -0.08523 A13 -0.00727 A14 -0.05427 A15 -0.00632 A16 0.06917 A17 -0.00028 A18 -0.02065 A19 0.01551 A20 -0.06166 A21 0.07526 A22 0.00588 A23 -0.07771 A24 0.07514 A25 -0.01559 A26 -0.09463 A27 0.06659 A28 0.01795 A29 0.01202 A30 0.01556 A31 -0.01360 A32 -0.00050 A33 0.17704 A34 -0.10677 A35 -0.11443 A36 0.08217 A37 -0.04011 A38 0.03241 A39 0.11444 A40 -0.15396 A41 -0.02858 A42 0.05679 A43 -0.02419 D1 -0.17821 D2 -0.09294 D3 -0.12075 D4 0.06567 D5 0.06724 D6 0.09629 D7 -0.06874 D8 -0.01738 D9 -0.06893 D10 -0.02838 D11 0.02298 D12 -0.02857 D13 -0.01747 D14 -0.06093 D15 -0.00390 D16 -0.07843 D17 -0.12189 D18 -0.06486 D19 0.00150 D20 0.01788 D21 0.03178 D22 0.14494 D23 0.16132 D24 0.17522 D25 -0.19461 D26 -0.11568 D27 -0.17513 D28 -0.22100 D29 -0.14206 D30 -0.20152 D31 0.01336 D32 0.05857 D33 0.05124 D34 0.02024 D35 0.06545 D36 0.05812 D37 -0.07604 D38 -0.03083 D39 -0.03815 D40 0.04492 D41 0.18736 D42 0.12335 D43 0.05114 D44 0.19357 D45 0.12956 D46 0.02936 D47 0.17180 D48 0.10779 D49 0.11117 D50 -0.03869 D51 -0.02365 D52 0.08102 D53 -0.06884 D54 -0.05381 D55 0.08074 D56 -0.06912 D57 -0.05409 Cosine: 0.774 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.17027 -0.17027 Cosine: 0.774 > 0.500 Length: 1.432 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.14283272 RMS(Int)= 0.01144943 Iteration 2 RMS(Cart)= 0.01544230 RMS(Int)= 0.00164626 Iteration 3 RMS(Cart)= 0.00020248 RMS(Int)= 0.00163938 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00163938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67622 0.00076 0.00067 0.00620 0.00766 2.68388 R2 2.67717 -0.00047 0.00048 0.00295 0.00523 2.68240 R3 2.76660 0.00104 -0.00097 -0.00440 -0.00537 2.76123 R4 1.92452 -0.00009 -0.00006 -0.00068 -0.00074 1.92377 R5 1.92752 -0.00014 -0.00006 -0.00083 -0.00088 1.92664 R6 2.73886 0.00073 0.00043 0.00388 0.00430 2.74317 R7 2.74857 0.00078 0.00057 0.00316 0.00167 2.75024 R8 2.75477 0.00144 0.00035 0.00679 0.00633 2.76110 R9 2.90607 -0.00043 0.00039 0.00196 0.00235 2.90842 R10 2.07273 -0.00016 0.00005 -0.00001 0.00004 2.07277 R11 2.09099 -0.00057 0.00021 0.00035 0.00057 2.09156 R12 2.09743 -0.00134 -0.00032 -0.00586 -0.00618 2.09125 R13 2.06928 0.00055 0.00022 0.00317 0.00339 2.07267 R14 2.89010 -0.00160 -0.00195 -0.02424 -0.02730 2.86280 R15 2.06801 -0.00014 0.00006 0.00001 0.00007 2.06808 R16 2.08614 -0.00047 -0.00005 -0.00147 -0.00152 2.08462 R17 2.94160 -0.00234 0.00018 -0.00493 -0.00332 2.93828 R18 2.06708 -0.00020 -0.00001 -0.00070 -0.00070 2.06638 R19 2.08520 -0.00049 -0.00010 -0.00185 -0.00194 2.08326 R20 2.08977 -0.00104 0.00003 -0.00285 -0.00282 2.08695 R21 2.08795 0.00019 0.00042 0.00493 0.00535 2.09330 R22 2.08811 -0.00064 -0.00011 -0.00260 -0.00271 2.08539 R23 2.07445 0.00128 0.00021 0.00615 0.00637 2.08082 A1 1.87400 0.00052 -0.00132 -0.00932 -0.01111 1.86289 A2 1.92342 -0.00051 0.00054 0.00373 0.00423 1.92765 A3 1.91651 -0.00027 0.00094 0.00869 0.00958 1.92610 A4 1.84665 0.00030 0.00021 0.00449 0.00462 1.85127 A5 1.98956 0.00348 -0.00167 -0.00151 -0.00045 1.98911 A6 2.05567 -0.00359 -0.00079 -0.01757 -0.01514 2.04053 A7 2.12757 -0.00015 0.00005 -0.00567 -0.01378 2.11379 A8 1.91957 -0.00022 0.00071 0.00544 0.00615 1.92572 A9 1.89059 -0.00001 0.00012 0.00224 0.00237 1.89296 A10 2.00392 -0.00076 0.00093 0.00619 0.00714 2.01107 A11 1.88583 0.00047 -0.00054 -0.00308 -0.00365 1.88218 A12 1.90258 0.00053 -0.00088 -0.00695 -0.00786 1.89472 A13 1.85713 0.00007 -0.00045 -0.00461 -0.00511 1.85201 A14 1.98119 0.00039 -0.00042 -0.00312 -0.00358 1.97761 A15 1.92541 -0.00045 -0.00101 -0.01348 -0.01450 1.91090 A16 1.91912 -0.00018 0.00097 0.00990 0.01087 1.92999 A17 1.89251 0.00032 0.00017 0.00235 0.00244 1.89494 A18 1.87950 -0.00000 0.00041 0.00543 0.00580 1.88531 A19 1.86172 -0.00010 -0.00007 -0.00058 -0.00062 1.86110 A20 1.91839 0.00036 -0.00168 -0.01962 -0.02638 1.89202 A21 1.89052 -0.00027 0.00143 0.01557 0.01888 1.90940 A22 1.91282 -0.00030 -0.00014 -0.00373 -0.00257 1.91025 A23 1.92136 0.00053 0.00001 0.00517 0.00742 1.92879 A24 1.93568 -0.00036 0.00026 0.00060 0.00090 1.93658 A25 1.88421 0.00002 0.00018 0.00281 0.00250 1.88670 A26 1.96434 0.00085 0.00010 0.00656 0.00485 1.96919 A27 1.87199 -0.00023 0.00081 0.00720 0.00847 1.88047 A28 1.90143 -0.00031 -0.00024 -0.00434 -0.00385 1.89757 A29 1.92427 -0.00012 -0.00040 -0.00361 -0.00326 1.92101 A30 1.91835 -0.00033 -0.00031 -0.00633 -0.00658 1.91177 A31 1.88107 0.00011 0.00007 0.00059 0.00048 1.88155 A32 1.96755 -0.00002 -0.00048 -0.01400 -0.02375 1.94380 A33 1.97308 -0.00178 -0.00001 -0.00579 -0.00281 1.97027 A34 1.89317 0.00129 0.00108 0.01785 0.02135 1.91452 A35 1.88291 0.00132 -0.00029 0.00586 0.00881 1.89171 A36 1.89305 -0.00110 -0.00010 -0.00447 -0.00235 1.89070 A37 1.84899 0.00030 -0.00018 0.00133 -0.00006 1.84894 A38 2.00380 -0.00017 0.00111 0.00731 0.00311 2.00691 A39 1.95646 -0.00091 -0.00016 -0.00622 -0.00488 1.95158 A40 1.88186 0.00101 0.00014 0.00755 0.00931 1.89117 A41 1.86910 0.00027 -0.00112 -0.00934 -0.00894 1.86016 A42 1.89996 -0.00034 0.00029 0.00249 0.00428 1.90424 A43 1.84579 0.00015 -0.00034 -0.00232 -0.00331 1.84249 D1 -1.27695 0.00103 -0.00460 -0.04396 -0.04633 -1.32328 D2 2.90637 0.00033 -0.00451 -0.04813 -0.05093 2.85544 D3 0.85464 0.00062 -0.00547 -0.05836 -0.06346 0.79119 D4 1.07207 -0.00077 -0.00032 -0.02451 -0.02573 1.04634 D5 -3.09176 -0.00054 -0.00022 -0.02009 -0.02098 -3.11273 D6 -1.06018 -0.00069 0.00018 -0.01777 -0.01787 -1.07805 D7 3.05930 0.00021 -0.00597 -0.07080 -0.07680 2.98250 D8 1.00179 -0.00023 -0.00579 -0.07149 -0.07731 0.92448 D9 -1.07071 0.00017 -0.00589 -0.07113 -0.07703 -1.14774 D10 -1.19635 0.00011 -0.00486 -0.05809 -0.06293 -1.25928 D11 3.02932 -0.00033 -0.00468 -0.05877 -0.06343 2.96589 D12 0.95682 0.00007 -0.00478 -0.05841 -0.06315 0.89367 D13 -1.50424 -0.00012 -0.01513 -0.15373 -0.17019 -1.67443 D14 0.62375 0.00024 -0.01597 -0.16291 -0.18013 0.44361 D15 2.67238 -0.00026 -0.01607 -0.16573 -0.18312 2.48926 D16 2.11459 0.00036 -0.01000 -0.10281 -0.11153 2.00306 D17 -2.04061 0.00072 -0.01083 -0.11199 -0.12147 -2.16208 D18 0.00802 0.00022 -0.01093 -0.11480 -0.12446 -0.11644 D19 -2.72661 0.00005 -0.01805 -0.18181 -0.19937 -2.92599 D20 1.41524 -0.00032 -0.01728 -0.17430 -0.19084 1.22440 D21 -0.62993 -0.00047 -0.01775 -0.18411 -0.20311 -0.83304 D22 -0.08417 -0.00144 -0.02368 -0.23862 -0.26095 -0.34512 D23 -2.22550 -0.00180 -0.02291 -0.23111 -0.25242 -2.47792 D24 2.01251 -0.00195 -0.02337 -0.24092 -0.26468 1.74783 D25 2.52758 0.00182 0.01333 0.12262 0.13676 2.66435 D26 -1.61779 0.00132 0.01255 0.11069 0.12324 -1.49455 D27 0.40679 0.00162 0.01213 0.10901 0.12214 0.52894 D28 -0.09699 0.00141 0.01936 0.17699 0.19609 0.09911 D29 2.04083 0.00092 0.01858 0.16506 0.18257 2.22339 D30 -2.21778 0.00121 0.01816 0.16338 0.18148 -2.03630 D31 -3.12181 -0.00040 -0.00042 -0.00060 -0.00103 -3.12284 D32 1.01519 -0.00033 0.00104 0.01713 0.01817 1.03336 D33 -0.99306 -0.00037 0.00083 0.01380 0.01462 -0.97844 D34 -1.06135 -0.00025 -0.00019 0.00336 0.00315 -1.05820 D35 3.07565 -0.00018 0.00127 0.02108 0.02235 3.09800 D36 1.06740 -0.00022 0.00106 0.01776 0.01879 1.08619 D37 0.95002 0.00036 -0.00148 -0.00736 -0.00883 0.94119 D38 -1.19616 0.00043 -0.00002 0.01036 0.01037 -1.18580 D39 3.07877 0.00039 -0.00024 0.00703 0.00682 3.08559 D40 0.76193 0.00001 0.01616 0.17157 0.18658 0.94851 D41 2.95297 -0.00132 0.01559 0.15873 0.17309 3.12606 D42 -1.33482 -0.00085 0.01518 0.16103 0.17635 -1.15847 D43 2.84302 0.00023 0.01689 0.18175 0.19788 3.04090 D44 -1.24912 -0.00110 0.01632 0.16892 0.18439 -1.06474 D45 0.74627 -0.00063 0.01591 0.17121 0.18765 0.93392 D46 -1.35603 0.00037 0.01729 0.18897 0.20641 -1.14962 D47 0.83501 -0.00096 0.01672 0.17613 0.19292 1.02793 D48 2.83041 -0.00048 0.01631 0.17843 0.19618 3.02659 D49 -0.38980 -0.00041 -0.00695 -0.04216 -0.04923 -0.43903 D50 -2.57406 0.00068 -0.00665 -0.03186 -0.03809 -2.61215 D51 1.72109 0.00053 -0.00582 -0.02561 -0.03177 1.68933 D52 -2.47910 -0.00061 -0.00777 -0.05314 -0.06097 -2.54007 D53 1.61982 0.00048 -0.00747 -0.04285 -0.04983 1.56999 D54 -0.36821 0.00034 -0.00664 -0.03659 -0.04351 -0.41172 D55 1.73286 -0.00047 -0.00741 -0.04774 -0.05554 1.67732 D56 -0.45140 0.00062 -0.00711 -0.03744 -0.04441 -0.49580 D57 -2.43943 0.00048 -0.00628 -0.03119 -0.03808 -2.47751 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.727517 0.001800 NO RMS Displacement 0.146328 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.484228 0.000000 3 N 2.782478 3.765351 0.000000 4 C 5.266793 1.461181 2.498794 0.000000 5 C 4.050349 2.463092 1.451621 1.539069 0.000000 6 C 1.420249 6.001816 2.453570 4.694223 3.761736 7 C 1.419464 6.185646 2.543971 4.949163 3.821395 8 C 2.381330 4.570949 1.455364 3.344761 2.437558 9 C 2.478898 4.729458 1.461110 3.556320 2.482371 10 H 7.295646 1.018017 4.529638 2.051988 3.352797 11 H 6.674258 1.019532 4.100859 2.052063 2.770655 12 H 5.461670 2.086402 2.739015 1.096865 2.146220 13 H 5.288004 2.176820 2.703838 1.106804 2.162894 14 H 4.234304 2.694959 2.098483 2.162945 1.106642 15 H 4.416313 2.657649 2.104648 2.148519 1.096810 16 H 2.060912 6.710039 3.398606 5.461067 4.568351 17 H 2.068179 6.265426 2.776571 4.854210 4.174992 18 H 2.038775 6.839377 3.397098 5.717108 4.489625 19 H 2.057859 6.688262 3.095344 5.350279 4.465217 20 H 3.329029 4.472456 2.141946 3.246620 2.828731 21 H 2.670191 4.692262 2.105164 3.719850 2.614295 22 H 3.328263 4.850578 2.133338 3.659892 2.985868 23 H 3.032654 4.700912 2.088217 3.795785 2.551057 6 7 8 9 10 6 C 0.000000 7 C 2.278821 0.000000 8 C 1.514930 2.877536 0.000000 9 C 2.804356 1.554871 2.539762 0.000000 10 H 6.723003 6.935029 5.325596 5.467039 0.000000 11 H 6.134197 6.582004 4.634609 5.221328 1.628006 12 H 4.958451 4.881508 3.820296 3.444509 2.340999 13 H 4.440731 5.163085 3.108192 3.971725 2.522979 14 H 3.912381 4.341371 2.483628 3.234535 3.662328 15 H 4.447081 3.959131 3.300029 2.517346 3.556963 16 H 1.094379 3.226866 2.157433 3.871288 7.429885 17 H 1.103132 2.401149 2.169658 2.957696 6.867471 18 H 3.230964 1.093483 3.826476 2.186322 7.624692 19 H 2.521682 1.102412 3.363951 2.186173 7.328918 20 H 2.137781 3.814698 1.104365 3.402049 5.088452 21 H 2.139518 3.425350 1.107728 3.128449 5.549235 22 H 3.523382 2.148173 3.321731 1.103542 5.431387 23 H 3.628889 2.179637 3.219751 1.101122 5.514395 11 12 13 14 15 11 H 0.000000 12 H 2.938318 0.000000 13 H 2.439213 1.761238 0.000000 14 H 2.580587 3.056346 2.531661 0.000000 15 H 3.104631 2.463137 3.057757 1.767066 0.000000 16 H 6.708203 5.840702 5.069411 4.509663 5.323385 17 H 6.524442 4.907961 4.531486 4.548083 4.862478 18 H 7.251667 5.621326 6.065578 4.975287 4.392124 19 H 7.158460 5.122508 5.447404 5.098091 4.690090 20 H 4.463688 3.777658 2.655066 2.824382 3.860557 21 H 4.555057 4.406101 3.571329 2.197484 3.386048 22 H 5.515046 3.211792 4.111360 3.941717 2.933511 23 H 5.178329 3.751711 4.439088 3.201706 2.143323 16 17 18 19 20 16 H 0.000000 17 H 1.778960 0.000000 18 H 4.058837 3.426623 0.000000 19 H 3.424256 2.143406 1.774323 0.000000 20 H 2.481007 2.478307 4.829743 4.092111 0.000000 21 H 2.433573 3.068712 4.187374 4.127305 1.765917 22 H 4.617743 3.345222 2.685433 2.296839 3.977981 23 H 4.622142 3.965681 2.329133 3.013436 4.152984 21 22 23 21 H 0.000000 22 H 4.075388 0.000000 23 H 3.498532 1.755694 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.659743 0.162283 -0.468331 2 7 0 -3.813090 -0.073004 -0.164541 3 7 0 -0.056123 -0.079363 0.086519 4 6 0 -2.516988 0.062592 0.496355 5 6 0 -1.376371 -0.174505 -0.509383 6 6 0 2.037665 1.181722 0.300349 7 6 0 2.284273 -1.076120 0.114987 8 6 0 0.568076 1.226612 -0.064765 9 6 0 0.745672 -1.300464 0.116169 10 1 0 -4.564763 -0.066319 0.521974 11 1 0 -3.983678 0.723577 -0.777568 12 1 0 -2.442650 -0.705389 1.275965 13 1 0 -2.344649 1.031716 1.002430 14 1 0 -1.466985 0.566580 -1.326230 15 1 0 -1.524178 -1.161903 -0.963465 16 1 0 2.515796 2.142291 0.085028 17 1 0 2.171107 0.965464 1.373814 18 1 0 2.779153 -1.872882 -0.447124 19 1 0 2.662391 -1.108841 1.150008 20 1 0 0.081426 2.008471 0.544735 21 1 0 0.480583 1.562575 -1.116685 22 1 0 0.518324 -1.918991 1.001348 23 1 0 0.470707 -1.917062 -0.753698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1306801 0.7864866 0.7055297 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.1925926331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.740629580 A.U. after 12 cycles Convg = 0.3456D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003386932 RMS 0.001209109 Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.95D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.58449 0.00036 0.00243 0.00586 0.00670 Eigenvalues --- 0.00795 0.01087 0.02974 0.03278 0.04085 Eigenvalues --- 0.04261 0.04522 0.04722 0.05126 0.05411 Eigenvalues --- 0.05477 0.05510 0.05638 0.06037 0.06225 Eigenvalues --- 0.07309 0.08913 0.09315 0.09464 0.09682 Eigenvalues --- 0.09806 0.11063 0.11398 0.11687 0.12628 Eigenvalues --- 0.13052 0.13196 0.15501 0.16020 0.17619 Eigenvalues --- 0.18491 0.20379 0.21777 0.21886 0.24094 Eigenvalues --- 0.26231 0.28164 0.28539 0.30219 0.32256 Eigenvalues --- 0.33102 0.33887 0.34240 0.34294 0.34314 Eigenvalues --- 0.34396 0.34439 0.34486 0.34497 0.34520 Eigenvalues --- 0.34569 0.34609 0.35202 0.35729 0.37735 Eigenvalues --- 0.38545 0.43968 0.440461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.584494 Eigenvector: 1 R1 -0.14832 R2 -0.13467 R3 0.15882 R4 0.00678 R5 0.00159 R6 -0.13547 R7 -0.17208 R8 -0.00055 R9 -0.03355 R10 -0.00749 R11 -0.02662 R12 0.04756 R13 -0.02327 R14 0.06008 R15 -0.01309 R16 0.01752 R17 -0.14116 R18 -0.00777 R19 0.02081 R20 -0.02797 R21 0.01615 R22 0.01246 R23 0.05552 A1 0.05118 A2 -0.02619 A3 -0.09751 A4 0.02102 A5 0.10034 A6 -0.17887 A7 0.03503 A8 -0.07950 A9 -0.01778 A10 -0.07074 A11 0.08455 A12 0.09018 A13 0.00684 A14 0.06333 A15 0.02586 A16 -0.08755 A17 -0.01721 A18 0.02642 A19 -0.01460 A20 0.07907 A21 -0.07893 A22 -0.01255 A23 0.06577 A24 -0.08611 A25 0.03061 A26 0.09578 A27 -0.07628 A28 -0.01646 A29 -0.01510 A30 -0.00909 A31 0.01757 A32 -0.01046 A33 -0.13060 A34 0.07165 A35 0.08208 A36 -0.06201 A37 0.05335 A38 -0.05451 A39 -0.09742 A40 0.16067 A41 0.01950 A42 -0.05592 A43 0.03124 D1 0.20486 D2 0.12396 D3 0.14081 D4 -0.05861 D5 -0.06950 D6 -0.09856 D7 0.07940 D8 0.03324 D9 0.08250 D10 0.03014 D11 -0.01603 D12 0.03324 D13 0.02291 D14 0.06234 D15 0.00841 D16 0.08459 D17 0.12401 D18 0.07009 D19 0.00519 D20 0.00082 D21 -0.03183 D22 -0.13032 D23 -0.13469 D24 -0.16734 D25 0.18860 D26 0.09589 D27 0.17641 D28 0.24085 D29 0.14814 D30 0.22866 D31 0.00084 D32 -0.06183 D33 -0.04962 D34 -0.01529 D35 -0.07796 D36 -0.06576 D37 0.08210 D38 0.01944 D39 0.03164 D40 -0.07158 D41 -0.18636 D42 -0.11346 D43 -0.07959 D44 -0.19436 D45 -0.12146 D46 -0.05413 D47 -0.16891 D48 -0.09601 D49 -0.12912 D50 0.01936 D51 -0.00018 D52 -0.08543 D53 0.06305 D54 0.04351 D55 -0.09233 D56 0.05615 D57 0.03661 Cosine: 0.305 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12161346 RMS(Int)= 0.00611120 Iteration 2 RMS(Cart)= 0.00827835 RMS(Int)= 0.00068335 Iteration 3 RMS(Cart)= 0.00002888 RMS(Int)= 0.00068308 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68388 0.00002 0.00000 0.00686 0.00722 2.69110 R2 2.68240 -0.00145 0.00000 -0.00041 0.00028 2.68268 R3 2.76123 0.00176 0.00000 0.00396 0.00396 2.76520 R4 1.92377 -0.00011 0.00000 -0.00083 -0.00083 1.92294 R5 1.92664 -0.00024 0.00000 -0.00129 -0.00129 1.92534 R6 2.74317 0.00064 0.00000 0.00637 0.00637 2.74954 R7 2.75024 -0.00034 0.00000 0.00036 -0.00043 2.74981 R8 2.76110 0.00116 0.00000 0.01054 0.01021 2.77130 R9 2.90842 -0.00076 0.00000 -0.00240 -0.00240 2.90601 R10 2.07277 -0.00014 0.00000 -0.00071 -0.00071 2.07206 R11 2.09156 -0.00068 0.00000 -0.00265 -0.00265 2.08891 R12 2.09125 -0.00088 0.00000 -0.00951 -0.00951 2.08174 R13 2.07267 0.00024 0.00000 0.00374 0.00374 2.07641 R14 2.86280 0.00181 0.00000 -0.01421 -0.01467 2.84813 R15 2.06808 -0.00001 0.00000 -0.00031 -0.00031 2.06777 R16 2.08462 -0.00040 0.00000 -0.00320 -0.00320 2.08142 R17 2.93828 -0.00114 0.00000 -0.00864 -0.00809 2.93019 R18 2.06638 -0.00006 0.00000 -0.00107 -0.00107 2.06531 R19 2.08326 0.00001 0.00000 -0.00210 -0.00210 2.08116 R20 2.08695 -0.00110 0.00000 -0.00743 -0.00743 2.07951 R21 2.09330 -0.00028 0.00000 0.00300 0.00300 2.09630 R22 2.08539 -0.00057 0.00000 -0.00503 -0.00503 2.08037 R23 2.08082 0.00089 0.00000 0.00894 0.00894 2.08976 A1 1.86289 0.00075 0.00000 0.00482 0.00467 1.86756 A2 1.92765 -0.00058 0.00000 -0.00095 -0.00096 1.92668 A3 1.92610 -0.00088 0.00000 0.00527 0.00526 1.93136 A4 1.85127 0.00039 0.00000 0.00698 0.00696 1.85823 A5 1.98911 0.00339 0.00000 0.01948 0.01995 2.00906 A6 2.04053 -0.00272 0.00000 -0.02426 -0.02297 2.01756 A7 2.11379 -0.00134 0.00000 -0.02153 -0.02467 2.08911 A8 1.92572 -0.00038 0.00000 0.00314 0.00313 1.92885 A9 1.89296 -0.00029 0.00000 0.00272 0.00271 1.89567 A10 2.01107 -0.00100 0.00000 -0.00069 -0.00069 2.01038 A11 1.88218 0.00088 0.00000 0.00173 0.00172 1.88390 A12 1.89472 0.00074 0.00000 -0.00446 -0.00446 1.89026 A13 1.85201 0.00019 0.00000 -0.00242 -0.00241 1.84960 A14 1.97761 -0.00042 0.00000 -0.00721 -0.00722 1.97039 A15 1.91090 0.00043 0.00000 -0.00997 -0.00996 1.90094 A16 1.92999 -0.00026 0.00000 0.00933 0.00935 1.93934 A17 1.89494 0.00044 0.00000 0.00605 0.00599 1.90094 A18 1.88531 0.00024 0.00000 0.00344 0.00345 1.88875 A19 1.86110 -0.00042 0.00000 -0.00118 -0.00117 1.85993 A20 1.89202 0.00082 0.00000 -0.01474 -0.01683 1.87518 A21 1.90940 -0.00115 0.00000 0.00435 0.00514 1.91455 A22 1.91025 -0.00028 0.00000 -0.00295 -0.00253 1.90772 A23 1.92879 0.00198 0.00000 0.02133 0.02233 1.95112 A24 1.93658 -0.00150 0.00000 -0.00811 -0.00825 1.92833 A25 1.88670 0.00010 0.00000 0.00025 0.00008 1.88678 A26 1.96919 0.00104 0.00000 0.00846 0.00754 1.97673 A27 1.88047 -0.00099 0.00000 -0.00247 -0.00223 1.87824 A28 1.89757 -0.00010 0.00000 0.00045 0.00081 1.89838 A29 1.92101 0.00022 0.00000 -0.00146 -0.00113 1.91987 A30 1.91177 -0.00027 0.00000 -0.00445 -0.00434 1.90743 A31 1.88155 0.00006 0.00000 -0.00083 -0.00093 1.88062 A32 1.94380 0.00079 0.00000 -0.01392 -0.01764 1.92616 A33 1.97027 -0.00309 0.00000 -0.02989 -0.02853 1.94174 A34 1.91452 0.00110 0.00000 0.02717 0.02824 1.94276 A35 1.89171 0.00219 0.00000 0.02691 0.02813 1.91984 A36 1.89070 -0.00169 0.00000 -0.01033 -0.00949 1.88121 A37 1.84894 0.00072 0.00000 0.00124 0.00090 1.84984 A38 2.00691 0.00079 0.00000 0.00629 0.00396 2.01086 A39 1.95158 -0.00216 0.00000 -0.02129 -0.02065 1.93093 A40 1.89117 0.00119 0.00000 0.01347 0.01414 1.90531 A41 1.86016 0.00040 0.00000 -0.00047 0.00015 1.86031 A42 1.90424 -0.00072 0.00000 0.00442 0.00495 1.90918 A43 1.84249 0.00045 0.00000 -0.00306 -0.00328 1.83921 D1 -1.32328 0.00291 0.00000 -0.00549 -0.00439 -1.32767 D2 2.85544 0.00069 0.00000 -0.02507 -0.02430 2.83114 D3 0.79119 0.00141 0.00000 -0.02620 -0.02594 0.76525 D4 1.04634 -0.00115 0.00000 -0.03880 -0.03907 1.00726 D5 -3.11273 -0.00090 0.00000 -0.03697 -0.03724 3.13321 D6 -1.07805 -0.00142 0.00000 -0.03905 -0.03911 -1.11716 D7 2.98250 0.00061 0.00000 -0.07652 -0.07652 2.90598 D8 0.92448 -0.00007 0.00000 -0.08204 -0.08205 0.84243 D9 -1.14774 0.00054 0.00000 -0.08047 -0.08047 -1.22821 D10 -1.25928 0.00019 0.00000 -0.06533 -0.06532 -1.32460 D11 2.96589 -0.00048 0.00000 -0.07085 -0.07085 2.89504 D12 0.89367 0.00012 0.00000 -0.06928 -0.06928 0.82439 D13 -1.67443 -0.00092 0.00000 -0.18836 -0.18909 -1.86352 D14 0.44361 -0.00033 0.00000 -0.19266 -0.19333 0.25028 D15 2.48926 -0.00074 0.00000 -0.19460 -0.19532 2.29394 D16 2.00306 0.00065 0.00000 -0.13614 -0.13546 1.86761 D17 -2.16208 0.00123 0.00000 -0.14044 -0.13970 -2.30178 D18 -0.11644 0.00082 0.00000 -0.14239 -0.14168 -0.25812 D19 -2.92599 0.00050 0.00000 -0.11402 -0.11339 -3.03938 D20 1.22440 -0.00069 0.00000 -0.11705 -0.11679 1.10760 D21 -0.83304 -0.00039 0.00000 -0.11794 -0.11828 -0.95132 D22 -0.34512 -0.00151 0.00000 -0.16881 -0.16799 -0.51311 D23 -2.47792 -0.00270 0.00000 -0.17184 -0.17139 -2.64931 D24 1.74783 -0.00240 0.00000 -0.17273 -0.17288 1.57495 D25 2.66435 0.00241 0.00000 0.08254 0.08325 2.74760 D26 -1.49455 0.00183 0.00000 0.06975 0.07018 -1.42438 D27 0.52894 0.00189 0.00000 0.06220 0.06296 0.59190 D28 0.09911 0.00262 0.00000 0.12562 0.12508 0.22419 D29 2.22339 0.00204 0.00000 0.11283 0.11200 2.33539 D30 -2.03630 0.00209 0.00000 0.10528 0.10478 -1.93152 D31 -3.12284 -0.00009 0.00000 0.00898 0.00897 -3.11387 D32 1.03336 -0.00067 0.00000 0.02214 0.02216 1.05551 D33 -0.97844 -0.00053 0.00000 0.01858 0.01857 -0.95987 D34 -1.05820 -0.00014 0.00000 0.01507 0.01506 -1.04314 D35 3.09800 -0.00072 0.00000 0.02823 0.02824 3.12624 D36 1.08619 -0.00057 0.00000 0.02467 0.02466 1.11085 D37 0.94119 0.00092 0.00000 0.01087 0.01086 0.95205 D38 -1.18580 0.00034 0.00000 0.02403 0.02404 -1.16175 D39 3.08559 0.00048 0.00000 0.02047 0.02046 3.10605 D40 0.94851 -0.00097 0.00000 0.10979 0.10951 1.05803 D41 3.12606 -0.00281 0.00000 0.08147 0.08098 -3.07615 D42 -1.15847 -0.00171 0.00000 0.09147 0.09160 -1.06686 D43 3.04090 -0.00068 0.00000 0.11871 0.11850 -3.12378 D44 -1.06474 -0.00253 0.00000 0.09039 0.08997 -0.97477 D45 0.93392 -0.00143 0.00000 0.10038 0.10060 1.03451 D46 -1.14962 -0.00022 0.00000 0.12775 0.12789 -1.02173 D47 1.02793 -0.00207 0.00000 0.09943 0.09935 1.12728 D48 3.02659 -0.00097 0.00000 0.10942 0.10998 3.13656 D49 -0.43903 -0.00137 0.00000 -0.01947 -0.01955 -0.45858 D50 -2.61215 0.00058 0.00000 0.00421 0.00437 -2.60778 D51 1.68933 0.00019 0.00000 0.00590 0.00574 1.69507 D52 -2.54007 -0.00096 0.00000 -0.02096 -0.02097 -2.56105 D53 1.56999 0.00099 0.00000 0.00272 0.00295 1.57294 D54 -0.41172 0.00061 0.00000 0.00441 0.00432 -0.40740 D55 1.67732 -0.00100 0.00000 -0.01637 -0.01655 1.66076 D56 -0.49580 0.00095 0.00000 0.00731 0.00737 -0.48844 D57 -2.47751 0.00057 0.00000 0.00900 0.00874 -2.46877 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.524919 0.001800 NO RMS Displacement 0.120806 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.537671 0.000000 3 N 2.800570 3.767522 0.000000 4 C 5.292516 1.463278 2.494554 0.000000 5 C 4.105927 2.466415 1.454994 1.537797 0.000000 6 C 1.424067 6.029584 2.432097 4.709905 3.765689 7 C 1.419611 6.143830 2.548016 4.885835 3.831868 8 C 2.363482 4.666862 1.455137 3.457359 2.455891 9 C 2.481541 4.663892 1.466511 3.474385 2.472136 10 H 7.321374 1.017578 4.521878 2.052863 3.348134 11 H 6.812487 1.018847 4.133728 2.056986 2.809161 12 H 5.414154 2.089911 2.727287 1.096487 2.146117 13 H 5.336908 2.177109 2.696973 1.105402 2.157416 14 H 4.356636 2.711786 2.090398 2.162569 1.101609 15 H 4.439448 2.656753 2.115719 2.151431 1.098791 16 H 2.067749 6.797483 3.394087 5.528145 4.605690 17 H 2.068383 6.161519 2.685387 4.741187 4.085806 18 H 2.036861 6.795094 3.404689 5.648298 4.508361 19 H 2.057727 6.593110 3.087997 5.239532 4.446542 20 H 3.325127 4.531829 2.118794 3.358826 2.772802 21 H 2.596402 4.925805 2.126350 3.951954 2.711486 22 H 3.326598 4.686130 2.121429 3.483533 2.924815 23 H 3.044383 4.655864 2.106759 3.735454 2.565297 6 7 8 9 10 6 C 0.000000 7 C 2.285964 0.000000 8 C 1.507167 2.866866 0.000000 9 C 2.793873 1.550588 2.526361 0.000000 10 H 6.754244 6.839246 5.456021 5.351581 0.000000 11 H 6.209906 6.619070 4.757688 5.218017 1.631360 12 H 4.939254 4.743184 3.924203 3.310430 2.317211 13 H 4.481784 5.110086 3.277908 3.895622 2.550573 14 H 3.931013 4.413788 2.462634 3.264511 3.685965 15 H 4.428677 3.964869 3.266037 2.520092 3.532441 16 H 1.094215 3.231535 2.166392 3.868025 7.533792 17 H 1.101441 2.396382 2.155610 2.906197 6.756088 18 H 3.235990 1.092915 3.797332 2.181294 7.510453 19 H 2.548549 1.101303 3.387661 2.178373 7.172621 20 H 2.148706 3.840054 1.100432 3.411259 5.232362 21 H 2.126855 3.343779 1.109317 3.063205 5.824122 22 H 3.518235 2.142646 3.330860 1.100883 5.196355 23 H 3.619739 2.183048 3.182100 1.105854 5.408538 11 12 13 14 15 11 H 0.000000 12 H 2.937806 0.000000 13 H 2.423420 1.758216 0.000000 14 H 2.643914 3.054979 2.518789 0.000000 15 H 3.143861 2.476907 3.057140 1.763838 0.000000 16 H 6.850100 5.865108 5.170625 4.568159 5.327625 17 H 6.450030 4.773813 4.420939 4.462135 4.784976 18 H 7.305393 5.460755 6.011145 5.078015 4.400318 19 H 7.128222 4.940293 5.336614 5.126799 4.684904 20 H 4.486085 3.949284 2.849625 2.626354 3.780681 21 H 4.867863 4.579648 3.901636 2.331037 3.352688 22 H 5.400581 2.977895 3.930673 3.909195 2.920699 23 H 5.216218 3.628388 4.392659 3.279077 2.151532 16 17 18 19 20 16 H 0.000000 17 H 1.777506 0.000000 18 H 4.064878 3.432136 0.000000 19 H 3.435614 2.170495 1.772368 0.000000 20 H 2.482900 2.523190 4.831674 4.176553 0.000000 21 H 2.474623 3.056071 4.067726 4.088850 1.764654 22 H 4.611565 3.298050 2.680346 2.285521 4.030643 23 H 4.626606 3.922381 2.329512 3.011613 4.119023 21 22 23 21 H 0.000000 22 H 4.035651 0.000000 23 H 3.392765 1.755156 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.707657 -0.107518 -0.376097 2 7 0 3.822534 0.076476 -0.123336 3 7 0 0.059279 0.006015 0.041480 4 6 0 2.508522 -0.011868 0.514434 5 6 0 1.391834 0.052663 -0.540868 6 6 0 -2.063494 -1.134132 0.371622 7 6 0 -2.225047 1.132137 0.119523 8 6 0 -0.651793 -1.250021 -0.143377 9 6 0 -0.683458 1.270438 0.026270 10 1 0 4.542862 0.257121 0.572336 11 1 0 4.066094 -0.806958 -0.568612 12 1 0 2.387565 0.845630 1.187004 13 1 0 2.346958 -0.911384 1.136271 14 1 0 1.507756 -0.794267 -1.235715 15 1 0 1.532624 0.966491 -1.134533 16 1 0 -2.614825 -2.072716 0.260270 17 1 0 -2.063335 -0.861811 1.438868 18 1 0 -2.707120 1.927854 -0.453979 19 1 0 -2.536992 1.239273 1.170275 20 1 0 -0.133991 -2.079568 0.361284 21 1 0 -0.704147 -1.529666 -1.215590 22 1 0 -0.374136 1.912188 0.865567 23 1 0 -0.420139 1.835214 -0.887296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1556590 0.7830230 0.7035781 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.1052094765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.741939017 A.U. after 14 cycles Convg = 0.9843D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004466660 RMS 0.001176346 Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.93D-01 RLast= 7.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.77204 0.00045 0.00242 0.00474 0.00738 Eigenvalues --- 0.00886 0.01077 0.02981 0.03596 0.04083 Eigenvalues --- 0.04225 0.04512 0.04891 0.05145 0.05384 Eigenvalues --- 0.05478 0.05552 0.05650 0.06035 0.06210 Eigenvalues --- 0.08023 0.08900 0.08999 0.09427 0.09554 Eigenvalues --- 0.09647 0.10982 0.11256 0.11708 0.12565 Eigenvalues --- 0.13099 0.13700 0.15536 0.16005 0.17014 Eigenvalues --- 0.18132 0.19354 0.20915 0.21907 0.24159 Eigenvalues --- 0.26222 0.28230 0.28979 0.29976 0.32226 Eigenvalues --- 0.33156 0.34085 0.34266 0.34293 0.34321 Eigenvalues --- 0.34428 0.34475 0.34488 0.34511 0.34562 Eigenvalues --- 0.34607 0.34691 0.35387 0.35723 0.38294 Eigenvalues --- 0.38632 0.43959 0.440431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.772040 Eigenvector: 1 R1 -0.17561 R2 -0.13247 R3 0.15652 R4 0.00979 R5 0.00586 R6 -0.17530 R7 -0.20130 R8 -0.02609 R9 -0.02522 R10 -0.00623 R11 -0.01903 R12 0.07339 R13 -0.03178 R14 0.03611 R15 -0.01554 R16 0.02880 R17 -0.15081 R18 -0.00810 R19 0.02464 R20 -0.01235 R21 0.02508 R22 0.02610 R23 0.05026 A1 0.04196 A2 -0.01890 A3 -0.10132 A4 0.01750 A5 0.05663 A6 -0.16515 A7 0.06604 A8 -0.08928 A9 -0.01627 A10 -0.06665 A11 0.08586 A12 0.09565 A13 0.00478 A14 0.08819 A15 0.02199 A16 -0.10337 A17 -0.03023 A18 0.02810 A19 -0.00951 A20 0.08401 A21 -0.07048 A22 -0.01417 A23 0.03364 A24 -0.07301 A25 0.03757 A26 0.09675 A27 -0.07115 A28 -0.01989 A29 -0.02488 A30 -0.00537 A31 0.02111 A32 -0.03414 A33 -0.08755 A34 0.06207 A35 0.05455 A36 -0.04272 A37 0.05326 A38 -0.09199 A39 -0.06983 A40 0.17565 A41 0.01372 A42 -0.05312 A43 0.03071 D1 0.19085 D2 0.13992 D3 0.14436 D4 -0.04764 D5 -0.06712 D6 -0.09092 D7 0.08383 D8 0.04130 D9 0.08960 D10 0.03124 D11 -0.01130 D12 0.03701 D13 0.04528 D14 0.08012 D15 0.02169 D16 0.08795 D17 0.12278 D18 0.06436 D19 0.00210 D20 0.01647 D21 -0.03373 D22 -0.12554 D23 -0.11117 D24 -0.16137 D25 0.18823 D26 0.08584 D27 0.18596 D28 0.24151 D29 0.13912 D30 0.23923 D31 0.00322 D32 -0.06127 D33 -0.04914 D34 -0.01589 D35 -0.08038 D36 -0.06826 D37 0.08170 D38 0.01721 D39 0.02933 D40 -0.07241 D41 -0.16898 D42 -0.10074 D43 -0.08468 D44 -0.18125 D45 -0.11302 D46 -0.06446 D47 -0.16102 D48 -0.09279 D49 -0.12803 D50 0.01260 D51 -0.00478 D52 -0.08448 D53 0.05615 D54 0.03877 D55 -0.09224 D56 0.04839 D57 0.03101 Cosine: 0.493 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12301559 RMS(Int)= 0.00928224 Iteration 2 RMS(Cart)= 0.01793520 RMS(Int)= 0.00044071 Iteration 3 RMS(Cart)= 0.00022522 RMS(Int)= 0.00041903 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00041903 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69110 -0.00144 0.00000 0.00835 0.00860 2.69970 R2 2.68268 -0.00131 0.00000 0.00007 0.00041 2.68309 R3 2.76520 0.00051 0.00000 0.00069 0.00069 2.76588 R4 1.92294 -0.00009 0.00000 -0.00109 -0.00109 1.92185 R5 1.92534 -0.00023 0.00000 -0.00159 -0.00159 1.92375 R6 2.74954 -0.00001 0.00000 0.01107 0.01107 2.76061 R7 2.74981 0.00026 0.00000 0.00987 0.00953 2.75934 R8 2.77130 -0.00022 0.00000 0.00938 0.00910 2.78040 R9 2.90601 -0.00026 0.00000 -0.00248 -0.00248 2.90354 R10 2.07206 0.00017 0.00000 -0.00005 -0.00005 2.07202 R11 2.08891 -0.00015 0.00000 -0.00223 -0.00223 2.08668 R12 2.08174 0.00044 0.00000 -0.01017 -0.01017 2.07157 R13 2.07641 -0.00006 0.00000 0.00415 0.00415 2.08056 R14 2.84813 0.00447 0.00000 0.00213 0.00210 2.85024 R15 2.06777 -0.00008 0.00000 -0.00041 -0.00041 2.06736 R16 2.08142 0.00057 0.00000 -0.00212 -0.00212 2.07930 R17 2.93019 0.00141 0.00000 -0.00045 -0.00037 2.92982 R18 2.06531 0.00031 0.00000 -0.00003 -0.00003 2.06528 R19 2.08116 0.00084 0.00000 -0.00064 -0.00064 2.08052 R20 2.07951 0.00028 0.00000 -0.00567 -0.00567 2.07384 R21 2.09630 -0.00067 0.00000 0.00013 0.00013 2.09643 R22 2.08037 0.00033 0.00000 -0.00466 -0.00466 2.07571 R23 2.08976 -0.00093 0.00000 0.00355 0.00355 2.09331 A1 1.86756 0.00106 0.00000 0.01315 0.01334 1.88090 A2 1.92668 -0.00003 0.00000 -0.00136 -0.00137 1.92532 A3 1.93136 -0.00122 0.00000 0.00436 0.00435 1.93571 A4 1.85823 0.00004 0.00000 0.00468 0.00467 1.86290 A5 2.00906 0.00040 0.00000 0.01097 0.01044 2.01950 A6 2.01756 -0.00026 0.00000 -0.01945 -0.01926 1.99830 A7 2.08911 -0.00099 0.00000 -0.02921 -0.03119 2.05793 A8 1.92885 -0.00016 0.00000 0.00588 0.00588 1.93473 A9 1.89567 -0.00082 0.00000 -0.00091 -0.00093 1.89474 A10 2.01038 -0.00084 0.00000 -0.00171 -0.00170 2.00868 A11 1.88390 0.00107 0.00000 0.00328 0.00327 1.88717 A12 1.89026 0.00059 0.00000 -0.00623 -0.00622 1.88403 A13 1.84960 0.00031 0.00000 -0.00018 -0.00018 1.84942 A14 1.97039 -0.00025 0.00000 -0.01185 -0.01185 1.95854 A15 1.90094 0.00077 0.00000 -0.00884 -0.00883 1.89211 A16 1.93934 -0.00051 0.00000 0.01318 0.01321 1.95255 A17 1.90094 0.00012 0.00000 0.00768 0.00761 1.90855 A18 1.88875 0.00029 0.00000 0.00183 0.00185 1.89060 A19 1.85993 -0.00044 0.00000 -0.00137 -0.00137 1.85856 A20 1.87518 0.00110 0.00000 -0.00294 -0.00406 1.87112 A21 1.91455 -0.00146 0.00000 -0.00690 -0.00657 1.90798 A22 1.90772 -0.00018 0.00000 -0.00280 -0.00248 1.90524 A23 1.95112 0.00140 0.00000 0.02083 0.02132 1.97244 A24 1.92833 -0.00134 0.00000 -0.00835 -0.00835 1.91998 A25 1.88678 0.00042 0.00000 -0.00030 -0.00040 1.88638 A26 1.97673 0.00074 0.00000 0.00381 0.00294 1.97966 A27 1.87824 -0.00134 0.00000 -0.00929 -0.00914 1.86910 A28 1.89838 0.00011 0.00000 0.00519 0.00556 1.90394 A29 1.91987 0.00019 0.00000 -0.00158 -0.00120 1.91867 A30 1.90743 0.00024 0.00000 0.00304 0.00305 1.91048 A31 1.88062 0.00002 0.00000 -0.00149 -0.00156 1.87906 A32 1.92616 0.00051 0.00000 -0.00249 -0.00427 1.92189 A33 1.94174 -0.00135 0.00000 -0.03037 -0.02974 1.91200 A34 1.94276 -0.00011 0.00000 0.01669 0.01726 1.96002 A35 1.91984 0.00078 0.00000 0.02634 0.02706 1.94690 A36 1.88121 -0.00067 0.00000 -0.01116 -0.01085 1.87036 A37 1.84984 0.00088 0.00000 0.00217 0.00202 1.85186 A38 2.01086 0.00061 0.00000 0.00748 0.00577 2.01663 A39 1.93093 -0.00170 0.00000 -0.02183 -0.02145 1.90948 A40 1.90531 0.00091 0.00000 0.00330 0.00387 1.90918 A41 1.86031 0.00009 0.00000 0.00636 0.00692 1.86723 A42 1.90918 -0.00054 0.00000 0.00564 0.00602 1.91521 A43 1.83921 0.00060 0.00000 -0.00165 -0.00191 1.83730 D1 -1.32767 0.00330 0.00000 0.02684 0.02734 -1.30034 D2 2.83114 0.00178 0.00000 0.00741 0.00782 2.83896 D3 0.76525 0.00224 0.00000 0.01352 0.01362 0.77887 D4 1.00726 -0.00079 0.00000 -0.02388 -0.02429 0.98297 D5 3.13321 -0.00103 0.00000 -0.02996 -0.03034 3.10287 D6 -1.11716 -0.00167 0.00000 -0.03400 -0.03420 -1.15136 D7 2.90598 0.00087 0.00000 -0.07855 -0.07855 2.82742 D8 0.84243 0.00016 0.00000 -0.08542 -0.08542 0.75701 D9 -1.22821 0.00090 0.00000 -0.08343 -0.08343 -1.31165 D10 -1.32460 0.00014 0.00000 -0.07093 -0.07093 -1.39553 D11 2.89504 -0.00057 0.00000 -0.07780 -0.07780 2.81724 D12 0.82439 0.00017 0.00000 -0.07581 -0.07581 0.74858 D13 -1.86352 -0.00119 0.00000 -0.24860 -0.24914 -2.11266 D14 0.25028 -0.00065 0.00000 -0.25281 -0.25325 -0.00297 D15 2.29394 -0.00101 0.00000 -0.25220 -0.25268 2.04126 D16 1.86761 0.00051 0.00000 -0.17954 -0.17910 1.68851 D17 -2.30178 0.00104 0.00000 -0.18374 -0.18321 -2.48499 D18 -0.25812 0.00068 0.00000 -0.18313 -0.18264 -0.44076 D19 -3.03938 0.00018 0.00000 -0.05105 -0.05073 -3.09011 D20 1.10760 -0.00024 0.00000 -0.06202 -0.06189 1.04572 D21 -0.95132 -0.00039 0.00000 -0.05586 -0.05602 -1.00734 D22 -0.51311 -0.00129 0.00000 -0.11885 -0.11830 -0.63140 D23 -2.64931 -0.00172 0.00000 -0.12982 -0.12945 -2.77876 D24 1.57495 -0.00187 0.00000 -0.12366 -0.12359 1.45137 D25 2.74760 0.00213 0.00000 0.05892 0.05950 2.80710 D26 -1.42438 0.00138 0.00000 0.05579 0.05614 -1.36823 D27 0.59190 0.00167 0.00000 0.04338 0.04408 0.63598 D28 0.22419 0.00339 0.00000 0.11684 0.11619 0.34038 D29 2.33539 0.00265 0.00000 0.11372 0.11284 2.44824 D30 -1.93152 0.00294 0.00000 0.10131 0.10078 -1.83074 D31 -3.11387 0.00032 0.00000 0.01866 0.01864 -3.09523 D32 1.05551 -0.00059 0.00000 0.03225 0.03226 1.08777 D33 -0.95987 -0.00029 0.00000 0.02884 0.02883 -0.93104 D34 -1.04314 -0.00013 0.00000 0.02290 0.02290 -1.02024 D35 3.12624 -0.00103 0.00000 0.03650 0.03652 -3.12043 D36 1.11085 -0.00074 0.00000 0.03308 0.03309 1.14394 D37 0.95205 0.00107 0.00000 0.02122 0.02120 0.97326 D38 -1.16175 0.00017 0.00000 0.03481 0.03483 -1.12692 D39 3.10605 0.00047 0.00000 0.03140 0.03139 3.13744 D40 1.05803 -0.00153 0.00000 0.04912 0.04907 1.10709 D41 -3.07615 -0.00236 0.00000 0.02700 0.02683 -3.04931 D42 -1.06686 -0.00128 0.00000 0.03724 0.03737 -1.02949 D43 -3.12378 -0.00178 0.00000 0.05120 0.05112 -3.07266 D44 -0.97477 -0.00261 0.00000 0.02907 0.02889 -0.94588 D45 1.03451 -0.00153 0.00000 0.03931 0.03943 1.07394 D46 -1.02173 -0.00122 0.00000 0.05903 0.05914 -0.96260 D47 1.12728 -0.00205 0.00000 0.03691 0.03690 1.16418 D48 3.13656 -0.00097 0.00000 0.04715 0.04744 -3.09918 D49 -0.45858 -0.00197 0.00000 -0.04458 -0.04479 -0.50338 D50 -2.60778 -0.00026 0.00000 -0.02622 -0.02618 -2.63397 D51 1.69507 -0.00075 0.00000 -0.03025 -0.03046 1.66460 D52 -2.56105 -0.00088 0.00000 -0.03413 -0.03422 -2.59527 D53 1.57294 0.00083 0.00000 -0.01577 -0.01561 1.55732 D54 -0.40740 0.00034 0.00000 -0.01980 -0.01989 -0.42729 D55 1.66076 -0.00116 0.00000 -0.03320 -0.03344 1.62733 D56 -0.48844 0.00054 0.00000 -0.01484 -0.01483 -0.50326 D57 -2.46877 0.00006 0.00000 -0.01887 -0.01911 -2.48788 Item Value Threshold Converged? Maximum Force 0.004467 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.478642 0.001800 NO RMS Displacement 0.134261 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.570743 0.000000 3 N 2.826388 3.769162 0.000000 4 C 5.306626 1.463642 2.488416 0.000000 5 C 4.152312 2.470631 1.460850 1.536486 0.000000 6 C 1.428619 6.086381 2.433502 4.766257 3.779882 7 C 1.419828 6.077658 2.556525 4.798547 3.843836 8 C 2.364473 4.775350 1.460182 3.583471 2.473233 9 C 2.483943 4.573173 1.471324 3.360862 2.466001 10 H 7.313593 1.017001 4.508066 2.051828 3.341075 11 H 6.939432 1.018006 4.170546 2.059626 2.850446 12 H 5.346329 2.089529 2.710172 1.096463 2.147395 13 H 5.390496 2.175351 2.689688 1.104224 2.150743 14 H 4.473188 2.736124 2.085016 2.163045 1.096226 15 H 4.444009 2.652098 2.131816 2.153278 1.100986 16 H 2.066854 6.908392 3.404865 5.637449 4.636541 17 H 2.069690 6.144635 2.650718 4.725997 4.053557 18 H 2.030381 6.710935 3.418924 5.540479 4.528793 19 H 2.061654 6.487188 3.083276 5.117268 4.435523 20 H 3.335531 4.659413 2.099740 3.534899 2.737588 21 H 2.568088 5.102978 2.142958 4.129218 2.769008 22 H 3.335519 4.494019 2.108370 3.269851 2.872195 23 H 3.038669 4.559398 2.115169 3.617314 2.569189 6 7 8 9 10 6 C 0.000000 7 C 2.301050 0.000000 8 C 1.508280 2.861871 0.000000 9 C 2.799959 1.550394 2.511617 0.000000 10 H 6.817261 6.700753 5.591882 5.193443 0.000000 11 H 6.317496 6.633672 4.916355 5.192883 1.633066 12 H 4.967391 4.569869 4.028451 3.129274 2.288905 13 H 4.584323 5.030678 3.482267 3.782310 2.577142 14 H 3.942739 4.489753 2.455980 3.304976 3.712874 15 H 4.404342 3.989111 3.204018 2.552962 3.501877 16 H 1.093998 3.241038 2.182168 3.873182 7.670081 17 H 1.100318 2.418704 2.149698 2.914162 6.745511 18 H 3.243716 1.092898 3.780101 2.180232 7.328023 19 H 2.586575 1.100966 3.405723 2.180207 6.993669 20 H 2.166836 3.854108 1.097429 3.406603 5.444057 21 H 2.119718 3.294102 1.109385 3.005033 6.020529 22 H 3.548441 2.145964 3.338236 1.098417 4.917181 23 H 3.605877 2.188728 3.132593 1.107731 5.225381 11 12 13 14 15 11 H 0.000000 12 H 2.931450 0.000000 13 H 2.403879 1.757135 0.000000 14 H 2.718539 3.054863 2.501536 0.000000 15 H 3.179604 2.494288 3.054982 1.760387 0.000000 16 H 7.020029 5.942632 5.350319 4.596692 5.295966 17 H 6.444961 4.766348 4.409903 4.389582 4.767529 18 H 7.326022 5.238897 5.916643 5.194576 4.429050 19 H 7.076573 4.750460 5.198867 5.149381 4.716569 20 H 4.614609 4.156709 3.145228 2.456541 3.679057 21 H 5.157978 4.682309 4.195031 2.467468 3.248375 22 H 5.250146 2.695758 3.692022 3.878521 2.960698 23 H 5.215002 3.419617 4.290691 3.369843 2.175102 16 17 18 19 20 16 H 0.000000 17 H 1.776160 0.000000 18 H 4.064680 3.455956 0.000000 19 H 3.468886 2.224285 1.771071 0.000000 20 H 2.514818 2.551505 4.829460 4.229560 0.000000 21 H 2.498532 3.045632 3.993298 4.067699 1.763658 22 H 4.641514 3.339530 2.676724 2.297734 4.061952 23 H 4.608171 3.920981 2.338586 3.022075 4.066588 21 22 23 21 H 0.000000 22 H 3.995549 0.000000 23 H 3.282220 1.753417 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.740007 -0.013151 -0.313702 2 7 0 3.826799 0.080721 -0.106559 3 7 0 0.063924 -0.084889 0.034576 4 6 0 2.501133 0.065881 0.513631 5 6 0 1.404289 -0.127616 -0.544802 6 6 0 -2.125777 -1.074315 0.419514 7 6 0 -2.142245 1.204985 0.104312 8 6 0 -0.749923 -1.281045 -0.162893 9 6 0 -0.600906 1.224113 -0.061912 10 1 0 4.507506 0.495220 0.525201 11 1 0 4.146859 -0.865600 -0.302451 12 1 0 2.334710 1.032012 1.004678 13 1 0 2.358544 -0.700729 1.295480 14 1 0 1.539097 -1.099229 -1.034196 15 1 0 1.538138 0.636850 -1.325728 16 1 0 -2.754550 -1.967502 0.358744 17 1 0 -2.046809 -0.783623 1.477796 18 1 0 -2.591133 2.003978 -0.491118 19 1 0 -2.399798 1.389177 1.158762 20 1 0 -0.247062 -2.145929 0.288170 21 1 0 -0.882489 -1.527527 -1.236396 22 1 0 -0.202932 1.893538 0.712689 23 1 0 -0.334509 1.701729 -1.025231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1514721 0.7806572 0.7010519 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.5567021150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.744013794 A.U. after 13 cycles Convg = 0.7179D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003990905 RMS 0.001269904 Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 6.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.81464 0.00000 0.00246 0.00324 0.00714 Eigenvalues --- 0.01081 0.01098 0.02983 0.03513 0.04078 Eigenvalues --- 0.04209 0.04540 0.04815 0.05036 0.05364 Eigenvalues --- 0.05459 0.05541 0.05663 0.06013 0.06366 Eigenvalues --- 0.08056 0.08838 0.09283 0.09476 0.09625 Eigenvalues --- 0.10846 0.10975 0.11677 0.12238 0.12867 Eigenvalues --- 0.13120 0.13808 0.15491 0.16193 0.17816 Eigenvalues --- 0.17875 0.20077 0.21839 0.23939 0.25553 Eigenvalues --- 0.26415 0.28527 0.28843 0.32126 0.32535 Eigenvalues --- 0.33933 0.34186 0.34266 0.34294 0.34360 Eigenvalues --- 0.34434 0.34473 0.34489 0.34517 0.34566 Eigenvalues --- 0.34606 0.35159 0.35681 0.37305 0.38633 Eigenvalues --- 0.43948 0.44042 11.110291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.814642 Eigenvector: 1 R1 -0.14016 R2 -0.12566 R3 0.16562 R4 0.00957 R5 0.00449 R6 -0.14426 R7 -0.19107 R8 0.00218 R9 -0.03350 R10 -0.00796 R11 -0.02373 R12 0.05230 R13 -0.03684 R14 0.02607 R15 -0.01368 R16 0.01395 R17 -0.15292 R18 -0.01171 R19 0.01566 R20 -0.02923 R21 0.02978 R22 0.01202 R23 0.06561 A1 0.04084 A2 -0.03022 A3 -0.09771 A4 0.02511 A5 0.10031 A6 -0.18102 A7 0.03851 A8 -0.08604 A9 -0.01252 A10 -0.07153 A11 0.08476 A12 0.09452 A13 0.00481 A14 0.08364 A15 0.01653 A16 -0.09858 A17 -0.01992 A18 0.02735 A19 -0.01356 A20 0.07963 A21 -0.06848 A22 -0.02030 A23 0.05814 A24 -0.08211 A25 0.02989 A26 0.09277 A27 -0.07005 A28 -0.02209 A29 -0.01487 A30 -0.00564 A31 0.01568 A32 -0.01883 A33 -0.12443 A34 0.07738 A35 0.09151 A36 -0.07109 A37 0.05306 A38 -0.08344 A39 -0.08167 A40 0.17030 A41 0.02496 A42 -0.05352 A43 0.02843 D1 0.19570 D2 0.11665 D3 0.13210 D4 -0.05690 D5 -0.06632 D6 -0.09687 D7 0.08124 D8 0.03617 D9 0.08454 D10 0.03243 D11 -0.01264 D12 0.03573 D13 0.05737 D14 0.09646 D15 0.03300 D16 0.10137 D17 0.14046 D18 0.07700 D19 0.01706 D20 -0.00213 D21 -0.03501 D22 -0.11277 D23 -0.13196 D24 -0.16485 D25 0.19566 D26 0.10780 D27 0.19061 D28 0.21874 D29 0.13088 D30 0.21369 D31 -0.00256 D32 -0.06387 D33 -0.05209 D34 -0.01589 D35 -0.07720 D36 -0.06542 D37 0.08000 D38 0.01870 D39 0.03047 D40 -0.07783 D41 -0.18702 D42 -0.11630 D43 -0.07391 D44 -0.18309 D45 -0.11237 D46 -0.05471 D47 -0.16389 D48 -0.09318 D49 -0.11414 D50 0.02741 D51 0.00730 D52 -0.07597 D53 0.06558 D54 0.04547 D55 -0.08287 D56 0.05869 D57 0.03857 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.69555 0.30445 Cosine: 0.941 > 0.500 Length: 1.000 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.13606966 RMS(Int)= 0.03397857 Iteration 2 RMS(Cart)= 0.08220297 RMS(Int)= 0.00286656 Iteration 3 RMS(Cart)= 0.00392677 RMS(Int)= 0.00071596 Iteration 4 RMS(Cart)= 0.00000668 RMS(Int)= 0.00071594 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071594 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69970 -0.00390 -0.00093 0.01271 0.01214 2.71184 R2 2.68309 -0.00176 -0.00004 -0.00138 -0.00107 2.68202 R3 2.76588 0.00057 -0.00007 0.00164 0.00157 2.76745 R4 1.92185 0.00001 0.00012 -0.00186 -0.00175 1.92011 R5 1.92375 -0.00001 0.00017 -0.00268 -0.00251 1.92124 R6 2.76061 -0.00285 -0.00119 0.01869 0.01750 2.77811 R7 2.75934 -0.00158 -0.00103 0.01911 0.01775 2.77710 R8 2.78040 -0.00208 -0.00098 0.01424 0.01285 2.79325 R9 2.90354 0.00021 0.00027 -0.00462 -0.00436 2.89918 R10 2.07202 0.00016 0.00000 -0.00002 -0.00002 2.07200 R11 2.08668 0.00008 0.00024 -0.00409 -0.00385 2.08283 R12 2.07157 0.00189 0.00109 -0.01668 -0.01558 2.05598 R13 2.08056 0.00018 -0.00045 0.00743 0.00698 2.08755 R14 2.85024 0.00314 -0.00023 0.01229 0.01213 2.86237 R15 2.06736 -0.00026 0.00004 -0.00083 -0.00079 2.06657 R16 2.07930 0.00141 0.00023 -0.00293 -0.00270 2.07660 R17 2.92982 -0.00001 0.00004 -0.00068 -0.00066 2.92916 R18 2.06528 0.00035 0.00000 0.00034 0.00034 2.06562 R19 2.08052 0.00115 0.00007 -0.00039 -0.00032 2.08020 R20 2.07384 0.00112 0.00061 -0.00898 -0.00837 2.06547 R21 2.09643 -0.00054 -0.00001 -0.00167 -0.00168 2.09475 R22 2.07571 0.00119 0.00050 -0.00740 -0.00690 2.06881 R23 2.09331 -0.00118 -0.00038 0.00396 0.00357 2.09688 A1 1.88090 0.00054 -0.00144 0.02561 0.02427 1.90518 A2 1.92532 0.00052 0.00015 -0.00283 -0.00268 1.92263 A3 1.93571 -0.00137 -0.00047 0.00562 0.00514 1.94086 A4 1.86290 -0.00026 -0.00050 0.00652 0.00601 1.86891 A5 2.01950 -0.00173 -0.00112 0.01381 0.01036 2.02986 A6 1.99830 -0.00014 0.00207 -0.03455 -0.03286 1.96545 A7 2.05793 0.00087 0.00336 -0.05082 -0.05049 2.00743 A8 1.93473 -0.00074 -0.00063 0.00949 0.00885 1.94358 A9 1.89474 -0.00072 0.00010 -0.00291 -0.00286 1.89188 A10 2.00868 -0.00056 0.00018 -0.00482 -0.00463 2.00405 A11 1.88717 0.00112 -0.00035 0.00681 0.00645 1.89362 A12 1.88403 0.00088 0.00067 -0.00946 -0.00877 1.87526 A13 1.84942 0.00019 0.00002 0.00133 0.00136 1.85077 A14 1.95854 0.00060 0.00128 -0.02134 -0.02007 1.93847 A15 1.89211 0.00079 0.00095 -0.01243 -0.01146 1.88065 A16 1.95255 -0.00109 -0.00142 0.02213 0.02076 1.97330 A17 1.90855 -0.00057 -0.00082 0.01280 0.01182 1.92037 A18 1.89060 0.00032 -0.00020 0.00148 0.00135 1.89195 A19 1.85856 -0.00008 0.00015 -0.00149 -0.00133 1.85723 A20 1.87112 0.00128 0.00044 0.00216 0.00059 1.87171 A21 1.90798 -0.00125 0.00071 -0.01912 -0.01791 1.89007 A22 1.90524 0.00004 0.00027 -0.00279 -0.00184 1.90340 A23 1.97244 -0.00034 -0.00230 0.03287 0.03133 2.00377 A24 1.91998 -0.00059 0.00090 -0.01349 -0.01243 1.90755 A25 1.88638 0.00085 0.00004 -0.00066 -0.00083 1.88555 A26 1.97966 0.00103 -0.00032 0.00302 0.00108 1.98074 A27 1.86910 -0.00105 0.00098 -0.01741 -0.01618 1.85292 A28 1.90394 -0.00003 -0.00060 0.01081 0.01092 1.91486 A29 1.91867 -0.00054 0.00013 -0.00182 -0.00093 1.91774 A30 1.91048 0.00014 -0.00033 0.00688 0.00647 1.91695 A31 1.87906 0.00041 0.00017 -0.00212 -0.00207 1.87699 A32 1.92189 -0.00098 0.00046 0.00247 0.00067 1.92255 A33 1.91200 0.00089 0.00320 -0.05226 -0.04827 1.86373 A34 1.96002 -0.00051 -0.00186 0.02388 0.02286 1.98288 A35 1.94690 -0.00090 -0.00291 0.04152 0.03974 1.98664 A36 1.87036 0.00077 0.00117 -0.01764 -0.01631 1.85405 A37 1.85186 0.00077 -0.00022 0.00439 0.00402 1.85588 A38 2.01663 -0.00114 -0.00062 0.01065 0.00716 2.02379 A39 1.90948 -0.00043 0.00231 -0.03728 -0.03435 1.87513 A40 1.90918 0.00181 -0.00042 0.00399 0.00456 1.91374 A41 1.86723 -0.00032 -0.00074 0.01335 0.01347 1.88070 A42 1.91521 -0.00043 -0.00065 0.00951 0.00951 1.92472 A43 1.83730 0.00061 0.00021 -0.00168 -0.00197 1.83533 D1 -1.30034 0.00247 -0.00294 0.05982 0.05745 -1.24289 D2 2.83896 0.00283 -0.00084 0.02992 0.02976 2.86872 D3 0.77887 0.00251 -0.00147 0.04344 0.04200 0.82087 D4 0.98297 -0.00021 0.00261 -0.03159 -0.02999 0.95299 D5 3.10287 -0.00097 0.00327 -0.04410 -0.04161 3.06126 D6 -1.15136 -0.00107 0.00368 -0.05041 -0.04723 -1.19859 D7 2.82742 0.00095 0.00846 -0.11555 -0.10710 2.72033 D8 0.75701 0.00047 0.00919 -0.12768 -0.11848 0.63853 D9 -1.31165 0.00110 0.00898 -0.12422 -0.11525 -1.42690 D10 -1.39553 0.00010 0.00763 -0.10576 -0.09813 -1.49366 D11 2.81724 -0.00038 0.00837 -0.11790 -0.10951 2.70773 D12 0.74858 0.00025 0.00816 -0.11444 -0.10628 0.64230 D13 -2.11266 -0.00111 0.02682 -0.42322 -0.39724 -2.50990 D14 -0.00297 -0.00091 0.02726 -0.42908 -0.40245 -0.40542 D15 2.04126 -0.00116 0.02720 -0.42581 -0.39931 1.64195 D16 1.68851 -0.00009 0.01928 -0.30523 -0.28534 1.40317 D17 -2.48499 0.00010 0.01972 -0.31109 -0.29055 -2.77554 D18 -0.44076 -0.00014 0.01966 -0.30781 -0.28741 -0.72817 D19 -3.09011 -0.00019 0.00546 -0.03334 -0.02726 -3.11737 D20 1.04572 0.00101 0.00666 -0.05213 -0.04527 1.00045 D21 -1.00734 -0.00021 0.00603 -0.03839 -0.03249 -1.03983 D22 -0.63140 -0.00168 0.01273 -0.14802 -0.13420 -0.76561 D23 -2.77876 -0.00049 0.01393 -0.16682 -0.15221 -2.93097 D24 1.45137 -0.00170 0.01330 -0.15307 -0.13944 1.31193 D25 2.80710 0.00191 -0.00640 0.07109 0.06594 2.87304 D26 -1.36823 0.00037 -0.00604 0.06739 0.06220 -1.30603 D27 0.63598 0.00185 -0.00474 0.04705 0.04374 0.67972 D28 0.34038 0.00399 -0.01251 0.16599 0.15217 0.49255 D29 2.44824 0.00245 -0.01215 0.16229 0.14843 2.59667 D30 -1.83074 0.00394 -0.01085 0.14195 0.12997 -1.70077 D31 -3.09523 0.00052 -0.00201 0.02395 0.02189 -3.07333 D32 1.08777 -0.00047 -0.00347 0.04470 0.04125 1.12902 D33 -0.93104 -0.00024 -0.00310 0.03880 0.03567 -0.89537 D34 -1.02024 -0.00011 -0.00246 0.03015 0.02767 -0.99257 D35 -3.12043 -0.00110 -0.00393 0.05090 0.04702 -3.07340 D36 1.14394 -0.00087 -0.00356 0.04499 0.04145 1.18539 D37 0.97326 0.00111 -0.00228 0.03034 0.02802 1.00128 D38 -1.12692 0.00012 -0.00375 0.05109 0.04738 -1.07955 D39 3.13744 0.00035 -0.00338 0.04519 0.04180 -3.10394 D40 1.10709 -0.00112 -0.00528 0.03977 0.03450 1.14159 D41 -3.04931 -0.00129 -0.00289 0.00319 0.00018 -3.04913 D42 -1.02949 -0.00040 -0.00402 0.02024 0.01651 -1.01298 D43 -3.07266 -0.00203 -0.00550 0.03746 0.03182 -3.04083 D44 -0.94588 -0.00219 -0.00311 0.00087 -0.00249 -0.94837 D45 1.07394 -0.00130 -0.00424 0.01792 0.01383 1.08777 D46 -0.96260 -0.00159 -0.00637 0.04930 0.04313 -0.91947 D47 1.16418 -0.00176 -0.00397 0.01271 0.00881 1.17300 D48 -3.09918 -0.00086 -0.00511 0.02976 0.02514 -3.07404 D49 -0.50338 -0.00224 0.00482 -0.07797 -0.07353 -0.57691 D50 -2.63397 -0.00069 0.00282 -0.04699 -0.04406 -2.67803 D51 1.66460 -0.00103 0.00328 -0.05672 -0.05378 1.61082 D52 -2.59527 -0.00121 0.00368 -0.05645 -0.05299 -2.64826 D53 1.55732 0.00034 0.00168 -0.02547 -0.02351 1.53381 D54 -0.42729 0.00001 0.00214 -0.03520 -0.03323 -0.46053 D55 1.62733 -0.00147 0.00360 -0.05691 -0.05380 1.57353 D56 -0.50326 0.00008 0.00160 -0.02593 -0.02432 -0.52759 D57 -2.48788 -0.00025 0.00206 -0.03566 -0.03405 -2.52192 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.683493 0.001800 NO RMS Displacement 0.205656 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.566949 0.000000 3 N 2.862301 3.770238 0.000000 4 C 5.279826 1.464471 2.477162 0.000000 5 C 4.204667 2.476887 1.470111 1.534180 0.000000 6 C 1.435046 6.171979 2.447016 4.855150 3.806650 7 C 1.419263 5.940095 2.567678 4.629989 3.852182 8 C 2.375329 4.910997 1.469577 3.738056 2.497099 9 C 2.484055 4.410490 1.478124 3.157074 2.452970 10 H 7.223940 1.016076 4.482726 2.050048 3.327416 11 H 7.064761 1.016679 4.217135 2.062838 2.906508 12 H 5.193337 2.088157 2.685929 1.096455 2.150169 13 H 5.419039 2.171355 2.675544 1.102186 2.140646 14 H 4.635769 2.769013 2.078539 2.163511 1.087980 15 H 4.447825 2.647554 2.157285 2.154991 1.104682 16 H 2.059230 7.065102 3.429801 5.798009 4.682399 17 H 2.072844 6.189283 2.632151 4.779732 4.043092 18 H 2.018150 6.522663 3.439109 5.319527 4.545877 19 H 2.068831 6.318742 3.074621 4.924755 4.416854 20 H 3.358424 4.859878 2.069289 3.788930 2.698106 21 H 2.555129 5.262345 2.166410 4.285465 2.827006 22 H 3.348072 4.199898 2.086428 2.929934 2.795427 23 H 3.022831 4.355290 2.125833 3.374697 2.562654 6 7 8 9 10 6 C 0.000000 7 C 2.326047 0.000000 8 C 1.514702 2.856974 0.000000 9 C 2.813555 1.550043 2.486311 0.000000 10 H 6.895505 6.443700 5.735624 4.924131 0.000000 11 H 6.490473 6.586493 5.159105 5.100960 1.634896 12 H 5.004968 4.280650 4.123415 2.828513 2.251009 13 H 4.758306 4.854432 3.764580 3.559843 2.612126 14 H 3.988555 4.577082 2.513526 3.345684 3.743826 15 H 4.352816 4.047994 3.079305 2.632729 3.456951 16 H 1.093581 3.254591 2.209129 3.880612 7.838820 17 H 1.098887 2.466548 2.145193 2.954547 6.808818 18 H 3.254673 1.093079 3.760764 2.179377 6.971642 19 H 2.646562 1.100797 3.427525 2.184540 6.721288 20 H 2.196938 3.864172 1.093001 3.382302 5.727470 21 H 2.112248 3.244314 1.108496 2.928131 6.151603 22 H 3.599816 2.153174 3.337175 1.094766 4.505274 23 H 3.582458 2.196840 3.056235 1.109623 4.871585 11 12 13 14 15 11 H 0.000000 12 H 2.918063 0.000000 13 H 2.376392 1.756395 0.000000 14 H 2.821398 3.054562 2.478235 0.000000 15 H 3.229672 2.517261 3.050553 1.755893 0.000000 16 H 7.290120 6.038766 5.640931 4.675786 5.215566 17 H 6.505873 4.841250 4.489641 4.311563 4.756041 18 H 7.256899 4.849463 5.690971 5.334621 4.504997 19 H 6.949749 4.483532 4.956734 5.153057 4.789002 20 H 4.892621 4.401609 3.598235 2.320197 3.474493 21 H 5.512845 4.701384 4.519463 2.724485 3.053575 22 H 4.972712 2.278001 3.274159 3.800569 3.060102 23 H 5.128933 3.027212 4.060087 3.482110 2.251853 16 17 18 19 20 16 H 0.000000 17 H 1.774131 0.000000 18 H 4.056740 3.500657 0.000000 19 H 3.526181 2.317447 1.769741 0.000000 20 H 2.580766 2.579001 4.820487 4.282988 0.000000 21 H 2.520000 3.032627 3.915787 4.049364 1.762075 22 H 4.691818 3.435159 2.674347 2.321525 4.073317 23 H 4.568071 3.938857 2.354165 3.039370 3.975430 21 22 23 21 H 0.000000 22 H 3.933931 0.000000 23 H 3.130662 1.750714 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.749604 0.153785 -0.281120 2 7 0 3.814946 0.088639 -0.116022 3 7 0 0.063390 -0.227229 0.085843 4 6 0 2.476330 0.179967 0.470869 5 6 0 1.413504 -0.405567 -0.467885 6 6 0 -2.238875 -0.976916 0.440009 7 6 0 -1.996295 1.305816 0.064794 8 6 0 -0.889873 -1.318775 -0.158027 9 6 0 -0.470303 1.131839 -0.144284 10 1 0 4.423275 0.795252 0.287766 11 1 0 4.239312 -0.815270 0.075019 12 1 0 2.244781 1.238016 0.641549 13 1 0 2.364506 -0.317741 1.447903 14 1 0 1.579784 -1.472675 -0.599531 15 1 0 1.536772 0.054801 -1.464474 16 1 0 -2.979911 -1.779552 0.389400 17 1 0 -2.108557 -0.700269 1.495488 18 1 0 -2.368521 2.114548 -0.569416 19 1 0 -2.200810 1.583078 1.110286 20 1 0 -0.441850 -2.226882 0.253397 21 1 0 -1.069547 -1.519361 -1.233317 22 1 0 0.040862 1.806867 0.549662 23 1 0 -0.178545 1.480846 -1.156377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1243500 0.7857459 0.7004653 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.3251937338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.746492574 A.U. after 13 cycles Convg = 0.7385D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008447538 RMS 0.002367608 Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.37D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.80510 0.00033 0.00228 0.00318 0.00696 Eigenvalues --- 0.00999 0.01270 0.02975 0.03429 0.04068 Eigenvalues --- 0.04180 0.04543 0.04704 0.04839 0.05322 Eigenvalues --- 0.05408 0.05515 0.05660 0.05971 0.06339 Eigenvalues --- 0.07726 0.08782 0.09125 0.09483 0.09628 Eigenvalues --- 0.10838 0.11011 0.11700 0.12148 0.12527 Eigenvalues --- 0.13020 0.13431 0.15401 0.16104 0.17367 Eigenvalues --- 0.17575 0.19207 0.21928 0.23750 0.25324 Eigenvalues --- 0.25773 0.28201 0.28741 0.32211 0.32425 Eigenvalues --- 0.33823 0.34230 0.34276 0.34303 0.34315 Eigenvalues --- 0.34432 0.34473 0.34512 0.34544 0.34577 Eigenvalues --- 0.34634 0.35127 0.35718 0.37394 0.38713 Eigenvalues --- 0.43945 0.44042 10.967031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.805103 Eigenvector: 1 R1 -0.13574 R2 -0.12361 R3 0.16762 R4 0.00973 R5 0.00466 R6 -0.14538 R7 -0.19486 R8 0.00210 R9 -0.03391 R10 -0.00841 R11 -0.02409 R12 0.05212 R13 -0.03738 R14 0.01898 R15 -0.01379 R16 0.01308 R17 -0.15795 R18 -0.01230 R19 0.01463 R20 -0.03037 R21 0.03119 R22 0.01132 R23 0.06813 A1 0.03251 A2 -0.03082 A3 -0.09764 A4 0.02606 A5 0.10358 A6 -0.18208 A7 0.03221 A8 -0.08728 A9 -0.01168 A10 -0.07266 A11 0.08527 A12 0.09539 A13 0.00447 A14 0.08602 A15 0.01519 A16 -0.09992 A17 -0.01893 A18 0.02677 A19 -0.01351 A20 0.07618 A21 -0.06711 A22 -0.02067 A23 0.05811 A24 -0.07992 A25 0.02981 A26 0.09036 A27 -0.06648 A28 -0.02455 A29 -0.01433 A30 -0.00553 A31 0.01562 A32 -0.02343 A33 -0.12321 A34 0.07972 A35 0.09937 A36 -0.07569 A37 0.05452 A38 -0.09412 A39 -0.07645 A40 0.17383 A41 0.02754 A42 -0.05304 A43 0.02942 D1 0.19297 D2 0.11617 D3 0.12957 D4 -0.05679 D5 -0.06582 D6 -0.09555 D7 0.08119 D8 0.03612 D9 0.08426 D10 0.03240 D11 -0.01267 D12 0.03548 D13 0.06086 D14 0.09885 D15 0.03404 D16 0.10281 D17 0.14080 D18 0.07599 D19 0.03054 D20 0.00251 D21 -0.02976 D22 -0.10466 D23 -0.13269 D24 -0.16496 D25 0.20040 D26 0.11714 D27 0.19827 D28 0.20704 D29 0.12377 D30 0.20490 D31 -0.00301 D32 -0.06417 D33 -0.05282 D34 -0.01577 D35 -0.07693 D36 -0.06559 D37 0.08016 D38 0.01900 D39 0.03034 D40 -0.08088 D41 -0.18891 D42 -0.11631 D43 -0.07477 D44 -0.18279 D45 -0.11020 D46 -0.05611 D47 -0.16414 D48 -0.09154 D49 -0.10811 D50 0.03172 D51 0.00918 D52 -0.07251 D53 0.06731 D54 0.04478 D55 -0.07964 D56 0.06018 D57 0.03765 Cosine: 0.450 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07448465 RMS(Int)= 0.00293586 Iteration 2 RMS(Cart)= 0.00419247 RMS(Int)= 0.00039631 Iteration 3 RMS(Cart)= 0.00001376 RMS(Int)= 0.00039622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71184 -0.00766 0.00000 0.00624 0.00581 2.71765 R2 2.68202 -0.00215 0.00000 0.00004 -0.00013 2.68188 R3 2.76745 0.00047 0.00000 -0.00775 -0.00775 2.75970 R4 1.92011 0.00020 0.00000 -0.00105 -0.00105 1.91906 R5 1.92124 0.00042 0.00000 -0.00138 -0.00138 1.91986 R6 2.77811 -0.00845 0.00000 0.01134 0.01134 2.78945 R7 2.77710 -0.00552 0.00000 0.01776 0.01794 2.79504 R8 2.79325 -0.00321 0.00000 0.00715 0.00749 2.80074 R9 2.89918 0.00122 0.00000 0.00096 0.00096 2.90014 R10 2.07200 -0.00040 0.00000 -0.00084 -0.00084 2.07115 R11 2.08283 0.00064 0.00000 -0.00017 -0.00017 2.08266 R12 2.05598 0.00629 0.00000 0.00238 0.00238 2.05837 R13 2.08755 0.00002 0.00000 0.00215 0.00215 2.08970 R14 2.86237 -0.00044 0.00000 0.02741 0.02754 2.88991 R15 2.06657 -0.00057 0.00000 0.00049 0.00049 2.06706 R16 2.07660 0.00256 0.00000 0.00021 0.00021 2.07681 R17 2.92916 -0.00314 0.00000 0.01362 0.01355 2.94271 R18 2.06562 0.00039 0.00000 0.00236 0.00236 2.06798 R19 2.08020 0.00129 0.00000 0.00168 0.00168 2.08189 R20 2.06547 0.00317 0.00000 0.00358 0.00358 2.06905 R21 2.09475 0.00011 0.00000 -0.00562 -0.00562 2.08914 R22 2.06881 0.00238 0.00000 -0.00156 -0.00156 2.06725 R23 2.09688 -0.00154 0.00000 -0.00848 -0.00848 2.08841 A1 1.90518 -0.00020 0.00000 0.01944 0.01914 1.92432 A2 1.92263 0.00132 0.00000 0.00122 0.00122 1.92386 A3 1.94086 -0.00153 0.00000 0.00101 0.00101 1.94187 A4 1.86891 -0.00066 0.00000 -0.00108 -0.00108 1.86783 A5 2.02986 -0.00737 0.00000 -0.04200 -0.04329 1.98657 A6 1.96545 0.00190 0.00000 0.00035 -0.00260 1.96285 A7 2.00743 0.00417 0.00000 -0.03092 -0.03206 1.97537 A8 1.94358 -0.00250 0.00000 0.00387 0.00387 1.94745 A9 1.89188 -0.00031 0.00000 -0.00810 -0.00812 1.88376 A10 2.00405 -0.00021 0.00000 -0.00444 -0.00444 1.99961 A11 1.89362 0.00163 0.00000 0.00792 0.00793 1.90154 A12 1.87526 0.00178 0.00000 -0.00304 -0.00304 1.87223 A13 1.85077 -0.00015 0.00000 0.00467 0.00465 1.85542 A14 1.93847 0.00433 0.00000 -0.00208 -0.00210 1.93637 A15 1.88065 -0.00033 0.00000 -0.00455 -0.00456 1.87609 A16 1.97330 -0.00286 0.00000 0.00959 0.00959 1.98289 A17 1.92037 -0.00266 0.00000 -0.00301 -0.00303 1.91734 A18 1.89195 0.00022 0.00000 -0.00103 -0.00104 1.89091 A19 1.85723 0.00107 0.00000 0.00096 0.00096 1.85819 A20 1.87171 0.00202 0.00000 0.01276 0.01203 1.88374 A21 1.89007 -0.00059 0.00000 -0.02040 -0.02019 1.86988 A22 1.90340 0.00015 0.00000 0.00193 0.00215 1.90555 A23 2.00377 -0.00389 0.00000 0.00783 0.00806 2.01183 A24 1.90755 0.00087 0.00000 -0.00222 -0.00212 1.90543 A25 1.88555 0.00154 0.00000 -0.00017 -0.00026 1.88529 A26 1.98074 0.00126 0.00000 -0.00325 -0.00385 1.97689 A27 1.85292 -0.00032 0.00000 -0.01165 -0.01177 1.84116 A28 1.91486 -0.00016 0.00000 0.00976 0.01023 1.92509 A29 1.91774 -0.00163 0.00000 0.00175 0.00211 1.91986 A30 1.91695 -0.00010 0.00000 0.00650 0.00636 1.92331 A31 1.87699 0.00093 0.00000 -0.00377 -0.00380 1.87319 A32 1.92255 -0.00382 0.00000 0.02114 0.02106 1.94361 A33 1.86373 0.00525 0.00000 -0.00921 -0.00944 1.85429 A34 1.98288 -0.00167 0.00000 -0.01911 -0.01907 1.96381 A35 1.98664 -0.00425 0.00000 0.00904 0.00897 1.99560 A36 1.85405 0.00404 0.00000 -0.00415 -0.00393 1.85012 A37 1.85588 0.00030 0.00000 0.00132 0.00119 1.85707 A38 2.02379 -0.00430 0.00000 0.01492 0.01496 2.03875 A39 1.87513 0.00257 0.00000 -0.00333 -0.00374 1.87139 A40 1.91374 0.00322 0.00000 -0.02094 -0.02069 1.89305 A41 1.88070 -0.00136 0.00000 0.00489 0.00505 1.88575 A42 1.92472 -0.00042 0.00000 0.00229 0.00214 1.92686 A43 1.83533 0.00075 0.00000 0.00147 0.00140 1.83673 D1 -1.24289 0.00056 0.00000 0.05334 0.05335 -1.18954 D2 2.86872 0.00440 0.00000 0.04831 0.04850 2.91721 D3 0.82087 0.00281 0.00000 0.05887 0.05881 0.87967 D4 0.95299 0.00055 0.00000 -0.01223 -0.01289 0.94009 D5 3.06126 -0.00094 0.00000 -0.01990 -0.02041 3.04085 D6 -1.19859 -0.00010 0.00000 -0.02575 -0.02622 -1.22481 D7 2.72033 0.00105 0.00000 -0.04405 -0.04406 2.67627 D8 0.63853 0.00074 0.00000 -0.05097 -0.05096 0.58757 D9 -1.42690 0.00127 0.00000 -0.04840 -0.04840 -1.47530 D10 -1.49366 0.00011 0.00000 -0.04398 -0.04399 -1.53765 D11 2.70773 -0.00020 0.00000 -0.05090 -0.05088 2.65684 D12 0.64230 0.00033 0.00000 -0.04832 -0.04833 0.59397 D13 -2.50990 0.00066 0.00000 -0.13680 -0.13659 -2.64648 D14 -0.40542 -0.00022 0.00000 -0.14464 -0.14441 -0.54984 D15 1.64195 -0.00078 0.00000 -0.14082 -0.14061 1.50133 D16 1.40317 0.00011 0.00000 -0.04220 -0.04242 1.36075 D17 -2.77554 -0.00078 0.00000 -0.05004 -0.05025 -2.82579 D18 -0.72817 -0.00134 0.00000 -0.04623 -0.04645 -0.77462 D19 -3.11737 -0.00184 0.00000 0.06291 0.06209 -3.05528 D20 1.00045 0.00233 0.00000 0.04482 0.04419 1.04465 D21 -1.03983 -0.00048 0.00000 0.05983 0.05899 -0.98084 D22 -0.76561 -0.00243 0.00000 -0.02052 -0.01995 -0.78555 D23 -2.93097 0.00174 0.00000 -0.03860 -0.03785 -2.96882 D24 1.31193 -0.00107 0.00000 -0.02360 -0.02305 1.28888 D25 2.87304 0.00007 0.00000 -0.04273 -0.04312 2.82991 D26 -1.30603 -0.00256 0.00000 -0.02920 -0.02954 -1.33557 D27 0.67972 0.00129 0.00000 -0.03971 -0.03996 0.63975 D28 0.49255 0.00485 0.00000 0.05595 0.05573 0.54827 D29 2.59667 0.00222 0.00000 0.06948 0.06931 2.66597 D30 -1.70077 0.00607 0.00000 0.05897 0.05889 -1.64189 D31 -3.07333 0.00022 0.00000 -0.03356 -0.03356 -3.10689 D32 1.12902 -0.00039 0.00000 -0.02463 -0.02464 1.10438 D33 -0.89537 -0.00034 0.00000 -0.02355 -0.02356 -0.91893 D34 -0.99257 -0.00064 0.00000 -0.03617 -0.03616 -1.02873 D35 -3.07340 -0.00124 0.00000 -0.02725 -0.02725 -3.10065 D36 1.18539 -0.00119 0.00000 -0.02616 -0.02616 1.15923 D37 1.00128 0.00091 0.00000 -0.02836 -0.02835 0.97293 D38 -1.07955 0.00030 0.00000 -0.01944 -0.01944 -1.09899 D39 -3.10394 0.00035 0.00000 -0.01835 -0.01835 -3.12229 D40 1.14159 -0.00044 0.00000 -0.02819 -0.02814 1.11345 D41 -3.04913 0.00068 0.00000 -0.01869 -0.01862 -3.06775 D42 -1.01298 0.00131 0.00000 -0.01478 -0.01477 -1.02776 D43 -3.04083 -0.00219 0.00000 -0.03999 -0.04003 -3.08087 D44 -0.94837 -0.00107 0.00000 -0.03049 -0.03051 -0.97889 D45 1.08777 -0.00044 0.00000 -0.02659 -0.02667 1.06111 D46 -0.91947 -0.00222 0.00000 -0.03646 -0.03637 -0.95584 D47 1.17300 -0.00110 0.00000 -0.02695 -0.02685 1.14614 D48 -3.07404 -0.00047 0.00000 -0.02305 -0.02301 -3.09705 D49 -0.57691 -0.00203 0.00000 -0.04412 -0.04458 -0.62149 D50 -2.67803 -0.00149 0.00000 -0.05329 -0.05360 -2.73163 D51 1.61082 -0.00141 0.00000 -0.05891 -0.05918 1.55164 D52 -2.64826 -0.00131 0.00000 -0.02844 -0.02866 -2.67692 D53 1.53381 -0.00077 0.00000 -0.03761 -0.03768 1.49613 D54 -0.46053 -0.00070 0.00000 -0.04323 -0.04326 -0.50379 D55 1.57353 -0.00141 0.00000 -0.02880 -0.02914 1.54439 D56 -0.52759 -0.00087 0.00000 -0.03798 -0.03816 -0.56575 D57 -2.52192 -0.00080 0.00000 -0.04360 -0.04374 -2.56567 Item Value Threshold Converged? Maximum Force 0.008448 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.241717 0.001800 NO RMS Displacement 0.074869 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.580187 0.000000 3 N 2.899824 3.774128 0.000000 4 C 5.304187 1.460370 2.480698 0.000000 5 C 4.217211 2.477223 1.476111 1.534690 0.000000 6 C 1.438120 6.221003 2.484768 4.932984 3.822679 7 C 1.419192 5.952190 2.589112 4.634443 3.867236 8 C 2.400214 4.909913 1.479070 3.764769 2.475918 9 C 2.486972 4.408232 1.482086 3.134481 2.459119 10 H 7.225316 1.015522 4.482822 2.046838 3.319711 11 H 7.101240 1.015946 4.225754 2.059325 2.927646 12 H 5.222760 2.078335 2.710855 1.096008 2.156151 13 H 5.461689 2.164645 2.661735 1.102096 2.138734 14 H 4.668588 2.757683 2.081319 2.162702 1.089242 15 H 4.420842 2.659294 2.170100 2.155502 1.105821 16 H 2.047358 7.110617 3.467262 5.883964 4.687891 17 H 2.077139 6.311767 2.687914 4.929341 4.104167 18 H 2.010282 6.513420 3.463975 5.296466 4.557649 19 H 2.076698 6.361188 3.088395 4.958991 4.442351 20 H 3.385567 4.879807 2.071806 3.850957 2.678493 21 H 2.585078 5.181855 2.159229 4.236441 2.752317 22 H 3.362217 4.212915 2.086478 2.913484 2.811594 23 H 2.997722 4.303579 2.110779 3.293537 2.531123 6 7 8 9 10 6 C 0.000000 7 C 2.344247 0.000000 8 C 1.529275 2.865197 0.000000 9 C 2.828881 1.557214 2.471833 0.000000 10 H 6.959038 6.439027 5.740216 4.900796 0.000000 11 H 6.555275 6.603399 5.186928 5.101032 1.633207 12 H 5.108455 4.296659 4.160788 2.814290 2.226955 13 H 4.875618 4.842353 3.833625 3.506674 2.623400 14 H 4.000394 4.601001 2.505465 3.357987 3.733684 15 H 4.311849 4.063546 2.999913 2.663771 3.444734 16 H 1.093842 3.263334 2.227852 3.884901 7.904060 17 H 1.099001 2.516907 2.156487 3.020287 6.967184 18 H 3.262646 1.094326 3.767071 2.188177 6.928429 19 H 2.688707 1.101687 3.444413 2.196192 6.763558 20 H 2.217580 3.877760 1.094894 3.375461 5.771356 21 H 2.119695 3.240933 1.105525 2.881742 6.058549 22 H 3.650863 2.162639 3.342147 1.093939 4.502102 23 H 3.552256 2.201369 2.996463 1.105137 4.780718 11 12 13 14 15 11 H 0.000000 12 H 2.902299 0.000000 13 H 2.357658 1.759035 0.000000 14 H 2.838992 3.058848 2.481579 0.000000 15 H 3.272384 2.513376 3.049869 1.758448 0.000000 16 H 7.364397 6.144922 5.795122 4.683632 5.136381 17 H 6.615342 5.047515 4.660604 4.332350 4.783201 18 H 7.260094 4.819182 5.649774 5.366979 4.522608 19 H 6.977426 4.553327 4.961379 5.169281 4.824932 20 H 4.938792 4.480536 3.724177 2.285893 3.390232 21 H 5.490299 4.640103 4.532424 2.706068 2.886750 22 H 4.965933 2.286359 3.199169 3.807649 3.120211 23 H 5.096933 2.927469 3.962171 3.476157 2.250377 16 17 18 19 20 16 H 0.000000 17 H 1.774263 0.000000 18 H 4.045523 3.543385 0.000000 19 H 3.575239 2.395153 1.768993 0.000000 20 H 2.619653 2.588800 4.831258 4.308384 0.000000 21 H 2.525202 3.037910 3.907989 4.057052 1.761985 22 H 4.739972 3.554544 2.671010 2.348916 4.091617 23 H 4.511268 3.969519 2.373170 3.055137 3.920774 21 22 23 21 H 0.000000 22 H 3.895212 0.000000 23 H 3.021656 1.747423 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.755384 0.181785 -0.311086 2 7 0 3.821854 0.063228 -0.153770 3 7 0 0.073568 -0.236526 0.169565 4 6 0 2.495812 0.228178 0.435368 5 6 0 1.412691 -0.451979 -0.412872 6 6 0 -2.286425 -0.981257 0.392903 7 6 0 -1.992272 1.320154 0.057533 8 6 0 -0.889815 -1.317689 -0.131479 9 6 0 -0.458630 1.116215 -0.119285 10 1 0 4.427653 0.829142 0.124920 11 1 0 4.262229 -0.795181 0.164585 12 1 0 2.282432 1.301776 0.490943 13 1 0 2.399074 -0.160131 1.462243 14 1 0 1.587345 -1.526691 -0.443496 15 1 0 1.506736 -0.089357 -1.453305 16 1 0 -3.037468 -1.764825 0.257084 17 1 0 -2.223686 -0.752836 1.466071 18 1 0 -2.339875 2.128300 -0.593329 19 1 0 -2.219906 1.613364 1.094801 20 1 0 -0.460502 -2.235013 0.284455 21 1 0 -1.005548 -1.491486 -1.217106 22 1 0 0.055231 1.815483 0.546804 23 1 0 -0.146766 1.404526 -1.139553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1352580 0.7804882 0.6937071 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.0549327879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -421.747079907 A.U. after 12 cycles Convg = 0.2565D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011232940 RMS 0.003136698 Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.11D-01 RLast= 3.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.85906 0.00033 0.00245 0.00465 0.00695 Eigenvalues --- 0.01119 0.01455 0.02925 0.03434 0.04071 Eigenvalues --- 0.04195 0.04564 0.04746 0.04864 0.05292 Eigenvalues --- 0.05424 0.05497 0.05676 0.05938 0.06293 Eigenvalues --- 0.07653 0.08947 0.09113 0.09547 0.09733 Eigenvalues --- 0.10906 0.11049 0.11733 0.12171 0.12659 Eigenvalues --- 0.13035 0.13266 0.15262 0.16094 0.16820 Eigenvalues --- 0.17583 0.18562 0.21781 0.23765 0.25243 Eigenvalues --- 0.26123 0.28670 0.30176 0.31829 0.32492 Eigenvalues --- 0.33992 0.34201 0.34261 0.34288 0.34305 Eigenvalues --- 0.34427 0.34473 0.34500 0.34513 0.34568 Eigenvalues --- 0.34625 0.35156 0.35969 0.37490 0.38782 Eigenvalues --- 0.43944 0.44042 10.494821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.859064 Eigenvector: 1 R1 -0.13015 R2 -0.12349 R3 0.17161 R4 0.01039 R5 0.00519 R6 -0.14309 R7 -0.19846 R8 -0.00557 R9 -0.03496 R10 -0.00704 R11 -0.02614 R12 0.03999 R13 -0.03527 R14 0.01145 R15 -0.01326 R16 0.01109 R17 -0.16327 R18 -0.01376 R19 0.01312 R20 -0.03679 R21 0.03229 R22 0.01020 R23 0.07479 A1 0.02409 A2 -0.03279 A3 -0.09733 A4 0.02754 A5 0.12286 A6 -0.19950 A7 0.02807 A8 -0.08378 A9 -0.01050 A10 -0.07226 A11 0.08096 A12 0.09357 A13 0.00356 A14 0.07621 A15 0.01886 A16 -0.09555 A17 -0.01293 A18 0.02577 A19 -0.01565 A20 0.06629 A21 -0.06522 A22 -0.01657 A23 0.06313 A24 -0.07797 A25 0.02737 A26 0.08967 A27 -0.06392 A28 -0.02721 A29 -0.01360 A30 -0.00625 A31 0.01582 A32 -0.02186 A33 -0.13114 A34 0.08863 A35 0.10988 A36 -0.08655 A37 0.05367 A38 -0.09674 A39 -0.07663 A40 0.17420 A41 0.03303 A42 -0.05173 A43 0.02692 D1 0.18843 D2 0.11193 D3 0.12381 D4 -0.05492 D5 -0.06250 D6 -0.09186 D7 0.08111 D8 0.03830 D9 0.08533 D10 0.03284 D11 -0.00996 D12 0.03707 D13 0.06247 D14 0.10318 D15 0.04048 D16 0.09538 D17 0.13609 D18 0.07339 D19 0.04566 D20 0.01213 D21 -0.01999 D22 -0.10012 D23 -0.13364 D24 -0.16577 D25 0.21014 D26 0.12860 D27 0.20542 D28 0.19364 D29 0.11210 D30 0.18892 D31 -0.00121 D32 -0.06371 D33 -0.05248 D34 -0.01345 D35 -0.07596 D36 -0.06472 D37 0.07993 D38 0.01742 D39 0.02866 D40 -0.07742 D41 -0.18696 D42 -0.11700 D43 -0.07206 D44 -0.18159 D45 -0.11163 D46 -0.05202 D47 -0.16156 D48 -0.09160 D49 -0.10411 D50 0.03650 D51 0.01336 D52 -0.07143 D53 0.06918 D54 0.04604 D55 -0.07872 D56 0.06189 D57 0.03875 Cosine: 0.823 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67957 0.32043 Cosine: 0.823 > 0.500 Length: 1.178 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.12707721 RMS(Int)= 0.01243694 Iteration 2 RMS(Cart)= 0.01671489 RMS(Int)= 0.00196496 Iteration 3 RMS(Cart)= 0.00024270 RMS(Int)= 0.00195655 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00195655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71765 -0.01010 -0.00132 0.01308 0.01279 2.73044 R2 2.68188 -0.00320 0.00003 0.00686 0.00971 2.69159 R3 2.75970 0.00366 0.00176 -0.00390 -0.00214 2.75756 R4 1.91906 0.00044 0.00024 -0.00132 -0.00108 1.91798 R5 1.91986 0.00088 0.00031 -0.00209 -0.00177 1.91809 R6 2.78945 -0.01123 -0.00257 0.01112 0.00854 2.79799 R7 2.79504 -0.00801 -0.00407 0.00449 -0.00234 2.79270 R8 2.80074 -0.00399 -0.00170 0.01634 0.01330 2.81404 R9 2.90014 0.00053 -0.00022 0.00064 0.00042 2.90057 R10 2.07115 -0.00010 0.00019 -0.00154 -0.00135 2.06980 R11 2.08266 0.00055 0.00004 -0.00047 -0.00043 2.08223 R12 2.05837 0.00526 -0.00054 -0.00036 -0.00090 2.05747 R13 2.08970 -0.00031 -0.00049 0.00112 0.00063 2.09033 R14 2.88991 -0.00865 -0.00625 -0.01192 -0.01913 2.87078 R15 2.06706 -0.00112 -0.00011 -0.00036 -0.00047 2.06659 R16 2.07681 0.00263 -0.00005 -0.00222 -0.00226 2.07455 R17 2.94271 -0.00925 -0.00308 0.00553 0.00375 2.94646 R18 2.06798 -0.00038 -0.00054 0.00048 -0.00005 2.06792 R19 2.08189 0.00070 -0.00038 -0.00112 -0.00150 2.08038 R20 2.06905 0.00154 -0.00081 -0.00134 -0.00215 2.06690 R21 2.08914 0.00175 0.00128 0.00316 0.00443 2.09357 R22 2.06725 0.00268 0.00035 -0.00473 -0.00437 2.06287 R23 2.08841 0.00108 0.00192 0.00279 0.00471 2.09312 A1 1.92432 -0.00190 -0.00435 0.01658 0.00985 1.93417 A2 1.92386 0.00139 -0.00028 0.00353 0.00322 1.92707 A3 1.94187 -0.00108 -0.00023 0.00745 0.00719 1.94906 A4 1.86783 -0.00069 0.00025 0.00618 0.00636 1.87419 A5 1.98657 -0.00602 0.00983 -0.01819 -0.00545 1.98111 A6 1.96285 -0.00112 0.00059 0.00165 0.00459 1.96743 A7 1.97537 0.00638 0.00728 -0.07468 -0.07545 1.89992 A8 1.94745 -0.00381 -0.00088 0.00289 0.00200 1.94945 A9 1.88376 0.00107 0.00184 -0.00287 -0.00104 1.88272 A10 1.99961 0.00026 0.00101 -0.00157 -0.00056 1.99904 A11 1.90154 0.00102 -0.00180 0.00904 0.00724 1.90878 A12 1.87223 0.00226 0.00069 -0.00555 -0.00486 1.86737 A13 1.85542 -0.00061 -0.00106 -0.00140 -0.00244 1.85299 A14 1.93637 0.00470 0.00048 0.00840 0.00876 1.94513 A15 1.87609 -0.00035 0.00104 -0.02315 -0.02209 1.85400 A16 1.98289 -0.00375 -0.00218 0.01008 0.00772 1.99061 A17 1.91734 -0.00274 0.00069 -0.00458 -0.00387 1.91347 A18 1.89091 0.00071 0.00024 0.01073 0.01082 1.90173 A19 1.85819 0.00118 -0.00022 -0.00271 -0.00289 1.85530 A20 1.88374 0.00239 -0.00273 -0.02004 -0.02712 1.85663 A21 1.86988 0.00044 0.00458 0.00909 0.01622 1.88610 A22 1.90555 0.00006 -0.00049 -0.00626 -0.00670 1.89885 A23 2.01183 -0.00637 -0.00183 0.02067 0.02100 2.03283 A24 1.90543 0.00162 0.00048 -0.00765 -0.00766 1.89777 A25 1.88529 0.00203 0.00006 0.00330 0.00298 1.88827 A26 1.97689 0.00294 0.00087 0.00848 0.00626 1.98315 A27 1.84116 0.00066 0.00267 -0.00367 -0.00010 1.84106 A28 1.92509 -0.00133 -0.00232 0.00113 -0.00006 1.92503 A29 1.91986 -0.00353 -0.00048 -0.00143 -0.00121 1.91864 A30 1.92331 -0.00054 -0.00144 -0.00139 -0.00205 1.92126 A31 1.87319 0.00177 0.00086 -0.00385 -0.00328 1.86991 A32 1.94361 -0.00557 -0.00478 -0.03886 -0.05384 1.88977 A33 1.85429 0.00618 0.00214 -0.00144 0.00553 1.85982 A34 1.96381 -0.00001 0.00433 0.00805 0.01399 1.97780 A35 1.99560 -0.00530 -0.00204 0.03251 0.03382 2.02943 A36 1.85012 0.00456 0.00089 -0.00275 0.00010 1.85022 A37 1.85707 0.00017 -0.00027 0.00538 0.00350 1.86058 A38 2.03875 -0.00775 -0.00340 -0.00896 -0.01905 2.01969 A39 1.87139 0.00374 0.00085 0.00185 0.00462 1.87601 A40 1.89305 0.00634 0.00470 -0.00128 0.00577 1.89883 A41 1.88575 -0.00109 -0.00115 0.00152 0.00316 1.88890 A42 1.92686 -0.00099 -0.00049 0.00341 0.00388 1.93074 A43 1.83673 0.00059 -0.00032 0.00487 0.00371 1.84044 D1 -1.18954 -0.00125 -0.01212 0.03969 0.03009 -1.15945 D2 2.91721 0.00476 -0.01101 0.02117 0.01137 2.92859 D3 0.87967 0.00209 -0.01335 0.01558 0.00253 0.88220 D4 0.94009 0.00159 0.00293 -0.08465 -0.08180 0.85829 D5 3.04085 -0.00064 0.00463 -0.08398 -0.07976 2.96109 D6 -1.22481 0.00115 0.00595 -0.08993 -0.08368 -1.30849 D7 2.67627 0.00076 0.01001 -0.15045 -0.14046 2.53581 D8 0.58757 0.00110 0.01157 -0.16147 -0.14991 0.43766 D9 -1.47530 0.00096 0.01099 -0.15677 -0.14579 -1.62109 D10 -1.53765 0.00011 0.00999 -0.13579 -0.12578 -1.66343 D11 2.65684 0.00045 0.01156 -0.14680 -0.13523 2.52161 D12 0.59397 0.00031 0.01098 -0.14210 -0.13111 0.46286 D13 -2.64648 0.00172 0.03102 -0.19639 -0.16790 -2.81438 D14 -0.54984 0.00091 0.03280 -0.21154 -0.18129 -0.73113 D15 1.50133 -0.00005 0.03193 -0.22423 -0.19488 1.30645 D16 1.36075 -0.00083 0.00963 -0.07459 -0.06237 1.29838 D17 -2.82579 -0.00164 0.01141 -0.08973 -0.07577 -2.90156 D18 -0.77462 -0.00259 0.01055 -0.10242 -0.08936 -0.86397 D19 -3.05528 -0.00236 -0.01410 -0.16900 -0.18251 3.04539 D20 1.04465 0.00354 -0.01004 -0.18399 -0.19445 0.85019 D21 -0.98084 -0.00039 -0.01340 -0.19384 -0.20967 -1.19051 D22 -0.78555 -0.00358 0.00453 -0.25349 -0.24572 -1.03127 D23 -2.96882 0.00232 0.00859 -0.26849 -0.25765 3.05671 D24 1.28888 -0.00161 0.00523 -0.27834 -0.27288 1.01601 D25 2.82991 0.00088 0.00979 0.11190 0.12127 2.95119 D26 -1.33557 -0.00282 0.00671 0.10931 0.11626 -1.21932 D27 0.63975 0.00276 0.00908 0.11526 0.12570 0.76545 D28 0.54827 0.00463 -0.01266 0.20450 0.18854 0.73681 D29 2.66597 0.00092 -0.01574 0.20192 0.18352 2.84950 D30 -1.64189 0.00651 -0.01337 0.20786 0.19297 -1.44892 D31 -3.10689 0.00031 0.00762 -0.01761 -0.01003 -3.11692 D32 1.10438 -0.00044 0.00560 0.00874 0.01433 1.11870 D33 -0.91893 -0.00076 0.00535 0.00844 0.01383 -0.90510 D34 -1.02873 -0.00005 0.00821 -0.01357 -0.00539 -1.03412 D35 -3.10065 -0.00079 0.00619 0.01278 0.01897 -3.08168 D36 1.15923 -0.00111 0.00594 0.01247 0.01847 1.17770 D37 0.97293 0.00093 0.00644 -0.01357 -0.00718 0.96575 D38 -1.09899 0.00019 0.00441 0.01277 0.01718 -1.08181 D39 -3.12229 -0.00013 0.00417 0.01247 0.01668 -3.10561 D40 1.11345 0.00119 0.00639 0.14799 0.15217 1.26562 D41 -3.06775 0.00128 0.00423 0.14018 0.14205 -2.92570 D42 -1.02776 0.00154 0.00336 0.16290 0.16578 -0.86197 D43 -3.08087 -0.00060 0.00909 0.15830 0.16629 -2.91458 D44 -0.97889 -0.00051 0.00693 0.15049 0.15618 -0.82271 D45 1.06111 -0.00025 0.00606 0.17321 0.17991 1.24101 D46 -0.95584 -0.00115 0.00826 0.17121 0.17909 -0.77675 D47 1.14614 -0.00106 0.00610 0.16340 0.16898 1.31512 D48 -3.09705 -0.00080 0.00522 0.18612 0.19271 -2.90434 D49 -0.62149 -0.00193 0.01012 -0.04414 -0.03368 -0.65517 D50 -2.73163 -0.00070 0.01217 -0.04165 -0.02927 -2.76090 D51 1.55164 -0.00027 0.01344 -0.05009 -0.03755 1.51409 D52 -2.67692 -0.00225 0.00651 -0.04395 -0.03673 -2.71365 D53 1.49613 -0.00102 0.00856 -0.04145 -0.03233 1.46380 D54 -0.50379 -0.00058 0.00983 -0.04989 -0.04060 -0.54439 D55 1.54439 -0.00193 0.00662 -0.03750 -0.03073 1.51366 D56 -0.56575 -0.00069 0.00867 -0.03500 -0.02632 -0.59207 D57 -2.56567 -0.00026 0.00993 -0.04345 -0.03460 -2.60027 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.649915 0.001800 NO RMS Displacement 0.132101 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.613259 0.000000 3 N 2.904129 3.783593 0.000000 4 C 5.305673 1.459236 2.492035 0.000000 5 C 4.273276 2.478163 1.480632 1.534913 0.000000 6 C 1.444888 6.173563 2.428967 4.882845 3.781480 7 C 1.424329 5.937133 2.581439 4.592600 3.886027 8 C 2.373458 4.933481 1.477832 3.803712 2.474257 9 C 2.497974 4.405867 1.489126 3.117869 2.472512 10 H 7.204880 1.014949 4.473522 2.047591 3.291912 11 H 7.174597 1.015009 4.276281 2.062427 2.989948 12 H 5.212570 2.076061 2.731651 1.095293 2.161142 13 H 5.414138 2.163078 2.666374 1.101866 2.135087 14 H 4.730072 2.762182 2.068477 2.159726 1.088766 15 H 4.535006 2.665319 2.179671 2.163997 1.106155 16 H 2.064860 7.077306 3.421369 5.844758 4.662743 17 H 2.077266 6.119833 2.534200 4.746328 3.932452 18 H 2.014562 6.530448 3.466710 5.275239 4.603970 19 H 2.080502 6.273271 3.063419 4.854401 4.411841 20 H 3.369175 4.873240 2.074051 3.911504 2.594114 21 H 2.473081 5.290472 2.169699 4.319178 2.852746 22 H 3.376145 4.135103 2.094305 2.833363 2.770941 23 H 2.995888 4.388537 2.123006 3.353724 2.597318 6 7 8 9 10 6 C 0.000000 7 C 2.362069 0.000000 8 C 1.519153 2.829651 0.000000 9 C 2.812460 1.559199 2.413311 0.000000 10 H 6.895301 6.367648 5.738523 4.845587 0.000000 11 H 6.553497 6.605210 5.307766 5.122723 1.635825 12 H 5.069263 4.248569 4.175366 2.796001 2.194318 13 H 4.810567 4.749844 3.927512 3.467502 2.676191 14 H 3.945921 4.616636 2.541212 3.367356 3.730405 15 H 4.286620 4.151076 2.914948 2.718225 3.387164 16 H 1.093594 3.287009 2.232695 3.876909 7.854938 17 H 1.097803 2.531093 2.141094 2.966755 6.787601 18 H 3.272831 1.094297 3.696525 2.189020 6.867634 19 H 2.747395 1.100891 3.466282 2.195843 6.635723 20 H 2.230550 3.885805 1.093755 3.344547 5.782710 21 H 2.112716 3.058811 1.107869 2.694332 6.082018 22 H 3.668272 2.165053 3.330899 1.091626 4.379745 23 H 3.491917 2.207831 2.845710 1.107631 4.788254 11 12 13 14 15 11 H 0.000000 12 H 2.878687 0.000000 13 H 2.335422 1.756673 0.000000 14 H 2.927962 3.059444 2.467280 0.000000 15 H 3.346255 2.535818 3.052921 1.756434 0.000000 16 H 7.384212 6.113628 5.735781 4.647267 5.127438 17 H 6.432330 4.909494 4.447501 4.114889 4.652685 18 H 7.294818 4.781409 5.571467 5.418430 4.651519 19 H 6.881615 4.453571 4.796442 5.124020 4.867496 20 H 5.049470 4.535778 3.922906 2.186493 3.143909 21 H 5.758006 4.620520 4.675920 2.971222 2.867871 22 H 4.888656 2.203903 3.112898 3.763164 3.113315 23 H 5.216392 2.983550 3.996389 3.540044 2.363432 16 17 18 19 20 16 H 0.000000 17 H 1.775008 0.000000 18 H 4.068589 3.567649 0.000000 19 H 3.629880 2.469137 1.766193 0.000000 20 H 2.611213 2.660371 4.785613 4.415058 0.000000 21 H 2.600656 3.017896 3.657101 3.940599 1.765266 22 H 4.758592 3.546524 2.659898 2.357324 4.140020 23 H 4.462104 3.890619 2.387818 3.065501 3.750107 21 22 23 21 H 0.000000 22 H 3.739263 0.000000 23 H 2.706020 1.750052 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.787999 0.188317 -0.188903 2 7 0 3.823242 0.048861 -0.103858 3 7 0 0.060982 -0.258861 0.153591 4 6 0 2.481343 0.268423 0.425734 5 6 0 1.423751 -0.511894 -0.367086 6 6 0 -2.237872 -0.984804 0.450510 7 6 0 -1.971924 1.329227 0.058199 8 6 0 -0.925219 -1.281054 -0.254475 9 6 0 -0.457183 1.086191 -0.220356 10 1 0 4.380303 0.892887 -0.017690 11 1 0 4.308671 -0.687473 0.398550 12 1 0 2.265800 1.340366 0.361350 13 1 0 2.357030 -0.006429 1.485504 14 1 0 1.598250 -1.580832 -0.256040 15 1 0 1.543876 -0.287886 -1.443640 16 1 0 -2.995254 -1.773163 0.422069 17 1 0 -2.028017 -0.748967 1.501943 18 1 0 -2.352826 2.110428 -0.606725 19 1 0 -2.114197 1.684133 1.090557 20 1 0 -0.471314 -2.253676 -0.044052 21 1 0 -1.150442 -1.264821 -1.339088 22 1 0 0.116237 1.826315 0.340940 23 1 0 -0.221067 1.276038 -1.285745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1522036 0.7819882 0.6960724 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.7044317026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.746505522 A.U. after 12 cycles Convg = 0.3613D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011740641 RMS 0.003131660 Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.78D-01 RLast= 9.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.87729 0.00239 0.00323 0.00487 0.00834 Eigenvalues --- 0.01049 0.01646 0.02981 0.03414 0.04058 Eigenvalues --- 0.04127 0.04514 0.04756 0.04830 0.05332 Eigenvalues --- 0.05436 0.05553 0.05717 0.05954 0.06525 Eigenvalues --- 0.07577 0.08511 0.09186 0.09216 0.09545 Eigenvalues --- 0.10718 0.10936 0.11658 0.12107 0.12441 Eigenvalues --- 0.13101 0.13166 0.15029 0.15912 0.16246 Eigenvalues --- 0.17366 0.18139 0.21762 0.23877 0.25221 Eigenvalues --- 0.26191 0.28617 0.29650 0.31539 0.32255 Eigenvalues --- 0.33833 0.34120 0.34267 0.34293 0.34328 Eigenvalues --- 0.34413 0.34471 0.34500 0.34514 0.34571 Eigenvalues --- 0.34616 0.35249 0.35793 0.37430 0.38865 Eigenvalues --- 0.43944 0.44043 9.516021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.877295 Eigenvector: 1 R1 -0.13131 R2 -0.11621 R3 0.17824 R4 0.01072 R5 0.00584 R6 -0.14723 R7 -0.20682 R8 -0.00549 R9 -0.03715 R10 -0.00713 R11 -0.02536 R12 0.04300 R13 -0.03924 R14 -0.00761 R15 -0.01456 R16 0.01084 R17 -0.17268 R18 -0.01510 R19 0.01216 R20 -0.03890 R21 0.03627 R22 0.01015 R23 0.07836 A1 0.00999 A2 -0.03195 A3 -0.09530 A4 0.02841 A5 0.11192 A6 -0.18507 A7 0.02387 A8 -0.08870 A9 -0.00670 A10 -0.07163 A11 0.08122 A12 0.09496 A13 0.00223 A14 0.08210 A15 0.01695 A16 -0.10124 A17 -0.01398 A18 0.02792 A19 -0.01569 A20 0.07290 A21 -0.06034 A22 -0.02450 A23 0.05615 A24 -0.07797 A25 0.02921 A26 0.09148 A27 -0.05931 A28 -0.03081 A29 -0.01986 A30 -0.00393 A31 0.01662 A32 -0.02020 A33 -0.12695 A34 0.08339 A35 0.11366 A36 -0.09232 A37 0.05387 A38 -0.11273 A39 -0.07078 A40 0.18349 A41 0.03924 A42 -0.05559 A43 0.02569 D1 0.18521 D2 0.10859 D3 0.12041 D4 -0.04737 D5 -0.05872 D6 -0.08620 D7 0.08013 D8 0.03786 D9 0.08318 D10 0.03254 D11 -0.00973 D12 0.03559 D13 0.06750 D14 0.10657 D15 0.04253 D16 0.09560 D17 0.13467 D18 0.07063 D19 0.05852 D20 0.01160 D21 -0.01970 D22 -0.08360 D23 -0.13052 D24 -0.16182 D25 0.20685 D26 0.13012 D27 0.21454 D28 0.17842 D29 0.10169 D30 0.18612 D31 -0.00274 D32 -0.06450 D33 -0.05368 D34 -0.01358 D35 -0.07534 D36 -0.06452 D37 0.07936 D38 0.01760 D39 0.02842 D40 -0.08755 D41 -0.19217 D42 -0.12299 D43 -0.07470 D44 -0.17932 D45 -0.11014 D46 -0.05838 D47 -0.16300 D48 -0.09382 D49 -0.09872 D50 0.03868 D51 0.01558 D52 -0.06872 D53 0.06867 D54 0.04557 D55 -0.07468 D56 0.06271 D57 0.03961 Cosine: 0.145 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05906091 RMS(Int)= 0.00179190 Iteration 2 RMS(Cart)= 0.00279883 RMS(Int)= 0.00042528 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00042528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042528 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73044 -0.01157 0.00000 -0.00936 -0.00921 2.72123 R2 2.69159 -0.00370 0.00000 -0.00698 -0.00643 2.68517 R3 2.75756 0.00486 0.00000 0.00760 0.00760 2.76515 R4 1.91798 0.00013 0.00000 0.00026 0.00026 1.91824 R5 1.91809 0.00088 0.00000 0.00104 0.00104 1.91913 R6 2.79799 -0.01174 0.00000 -0.00521 -0.00521 2.79278 R7 2.79270 -0.00690 0.00000 0.00306 0.00249 2.79519 R8 2.81404 -0.00738 0.00000 -0.00421 -0.00441 2.80963 R9 2.90057 -0.00005 0.00000 -0.00323 -0.00323 2.89733 R10 2.06980 0.00026 0.00000 0.00104 0.00104 2.07084 R11 2.08223 0.00013 0.00000 -0.00025 -0.00025 2.08198 R12 2.05747 0.00567 0.00000 0.00278 0.00278 2.06025 R13 2.09033 -0.00022 0.00000 -0.00338 -0.00338 2.08695 R14 2.87078 -0.00240 0.00000 0.00672 0.00646 2.87724 R15 2.06659 -0.00082 0.00000 -0.00025 -0.00025 2.06634 R16 2.07455 0.00237 0.00000 -0.00022 -0.00022 2.07432 R17 2.94646 -0.00764 0.00000 -0.00800 -0.00767 2.93879 R18 2.06792 -0.00024 0.00000 -0.00077 -0.00077 2.06715 R19 2.08038 0.00102 0.00000 0.00007 0.00007 2.08046 R20 2.06690 0.00194 0.00000 -0.00044 -0.00044 2.06646 R21 2.09357 -0.00020 0.00000 -0.00212 -0.00212 2.09145 R22 2.06287 0.00336 0.00000 0.00246 0.00246 2.06533 R23 2.09312 -0.00015 0.00000 -0.00102 -0.00102 2.09210 A1 1.93417 -0.00335 0.00000 -0.00898 -0.00959 1.92459 A2 1.92707 0.00171 0.00000 0.00104 0.00104 1.92811 A3 1.94906 -0.00090 0.00000 0.00111 0.00111 1.95017 A4 1.87419 -0.00101 0.00000 -0.00086 -0.00086 1.87333 A5 1.98111 -0.00426 0.00000 0.00021 0.00053 1.98164 A6 1.96743 -0.00203 0.00000 0.00501 0.00530 1.97273 A7 1.89992 0.00610 0.00000 0.03746 0.03565 1.93557 A8 1.94945 -0.00426 0.00000 -0.00665 -0.00666 1.94278 A9 1.88272 0.00202 0.00000 0.01320 0.01321 1.89593 A10 1.99904 -0.00045 0.00000 -0.00588 -0.00589 1.99315 A11 1.90878 0.00057 0.00000 -0.00347 -0.00346 1.90532 A12 1.86737 0.00298 0.00000 0.00303 0.00300 1.87037 A13 1.85299 -0.00066 0.00000 -0.00012 -0.00011 1.85288 A14 1.94513 0.00348 0.00000 0.00025 0.00022 1.94535 A15 1.85400 0.00100 0.00000 0.01217 0.01218 1.86618 A16 1.99061 -0.00347 0.00000 -0.00970 -0.00971 1.98090 A17 1.91347 -0.00299 0.00000 -0.00180 -0.00182 1.91165 A18 1.90173 0.00050 0.00000 -0.00322 -0.00325 1.89848 A19 1.85530 0.00127 0.00000 0.00297 0.00300 1.85830 A20 1.85663 0.00302 0.00000 0.01897 0.01792 1.87455 A21 1.88610 -0.00099 0.00000 -0.00789 -0.00730 1.87880 A22 1.89885 0.00024 0.00000 0.00168 0.00176 1.90061 A23 2.03283 -0.00440 0.00000 -0.00948 -0.00895 2.02389 A24 1.89777 0.00037 0.00000 -0.00153 -0.00167 1.89610 A25 1.88827 0.00195 0.00000 -0.00098 -0.00111 1.88715 A26 1.98315 0.00507 0.00000 0.00682 0.00617 1.98932 A27 1.84106 -0.00061 0.00000 0.00153 0.00173 1.84279 A28 1.92503 -0.00159 0.00000 -0.00302 -0.00277 1.92226 A29 1.91864 -0.00404 0.00000 -0.00588 -0.00574 1.91290 A30 1.92126 -0.00127 0.00000 -0.00268 -0.00251 1.91875 A31 1.86991 0.00230 0.00000 0.00320 0.00313 1.87304 A32 1.88977 -0.00442 0.00000 0.03089 0.02862 1.91839 A33 1.85982 0.00734 0.00000 0.00357 0.00467 1.86449 A34 1.97780 -0.00243 0.00000 -0.01635 -0.01598 1.96182 A35 2.02943 -0.00540 0.00000 -0.02039 -0.01976 2.00966 A36 1.85022 0.00421 0.00000 0.00195 0.00251 1.85274 A37 1.86058 0.00038 0.00000 -0.00189 -0.00230 1.85828 A38 2.01969 -0.00761 0.00000 0.00443 0.00314 2.02283 A39 1.87601 0.00338 0.00000 -0.00243 -0.00206 1.87396 A40 1.89883 0.00569 0.00000 0.00473 0.00518 1.90401 A41 1.88890 -0.00097 0.00000 -0.00600 -0.00546 1.88344 A42 1.93074 -0.00049 0.00000 -0.00396 -0.00380 1.92694 A43 1.84044 0.00075 0.00000 0.00310 0.00293 1.84337 D1 -1.15945 0.00073 0.00000 -0.00795 -0.00733 -1.16678 D2 2.92859 0.00478 0.00000 -0.00342 -0.00309 2.92550 D3 0.88220 0.00288 0.00000 0.00118 0.00129 0.88349 D4 0.85829 0.00232 0.00000 0.04089 0.04088 0.89917 D5 2.96109 -0.00014 0.00000 0.03860 0.03852 2.99962 D6 -1.30849 0.00146 0.00000 0.04171 0.04178 -1.26671 D7 2.53581 0.00078 0.00000 0.01570 0.01568 2.55149 D8 0.43766 0.00135 0.00000 0.01546 0.01547 0.45313 D9 -1.62109 0.00106 0.00000 0.01011 0.01012 -1.61097 D10 -1.66343 0.00007 0.00000 0.01604 0.01602 -1.64741 D11 2.52161 0.00064 0.00000 0.01580 0.01580 2.53742 D12 0.46286 0.00035 0.00000 0.01044 0.01046 0.47332 D13 -2.81438 0.00226 0.00000 0.10222 0.10167 -2.71271 D14 -0.73113 0.00119 0.00000 0.10766 0.10713 -0.62400 D15 1.30645 0.00148 0.00000 0.11383 0.11325 1.41971 D16 1.29838 -0.00093 0.00000 0.04721 0.04776 1.34614 D17 -2.90156 -0.00200 0.00000 0.05265 0.05322 -2.84833 D18 -0.86397 -0.00171 0.00000 0.05882 0.05935 -0.80463 D19 3.04539 0.00015 0.00000 0.07224 0.07243 3.11782 D20 0.85019 0.00482 0.00000 0.07611 0.07596 0.92616 D21 -1.19051 0.00104 0.00000 0.08519 0.08460 -1.10592 D22 -1.03127 -0.00087 0.00000 0.10871 0.10943 -0.92184 D23 3.05671 0.00380 0.00000 0.11257 0.11297 -3.11351 D24 1.01601 0.00002 0.00000 0.12165 0.12160 1.13761 D25 2.95119 0.00114 0.00000 -0.04391 -0.04390 2.90728 D26 -1.21932 -0.00258 0.00000 -0.05057 -0.05044 -1.26976 D27 0.76545 0.00283 0.00000 -0.04586 -0.04551 0.71994 D28 0.73681 0.00348 0.00000 -0.07711 -0.07784 0.65897 D29 2.84950 -0.00024 0.00000 -0.08377 -0.08438 2.76512 D30 -1.44892 0.00517 0.00000 -0.07906 -0.07945 -1.52837 D31 -3.11692 0.00021 0.00000 -0.01880 -0.01881 -3.13573 D32 1.11870 -0.00126 0.00000 -0.03283 -0.03283 1.08588 D33 -0.90510 -0.00140 0.00000 -0.03358 -0.03358 -0.93868 D34 -1.03412 0.00042 0.00000 -0.00880 -0.00880 -1.04293 D35 -3.08168 -0.00104 0.00000 -0.02283 -0.02282 -3.10451 D36 1.17770 -0.00118 0.00000 -0.02358 -0.02357 1.15412 D37 0.96575 0.00150 0.00000 -0.00907 -0.00907 0.95668 D38 -1.08181 0.00003 0.00000 -0.02310 -0.02310 -1.10490 D39 -3.10561 -0.00011 0.00000 -0.02385 -0.02385 -3.12946 D40 1.26562 -0.00166 0.00000 -0.07145 -0.07183 1.19379 D41 -2.92570 0.00092 0.00000 -0.05692 -0.05747 -2.98317 D42 -0.86197 0.00123 0.00000 -0.06997 -0.07008 -0.93205 D43 -2.91458 -0.00345 0.00000 -0.07335 -0.07351 -2.98809 D44 -0.82271 -0.00086 0.00000 -0.05882 -0.05916 -0.88187 D45 1.24101 -0.00056 0.00000 -0.07186 -0.07176 1.16925 D46 -0.77675 -0.00373 0.00000 -0.08271 -0.08266 -0.85941 D47 1.31512 -0.00115 0.00000 -0.06817 -0.06831 1.24681 D48 -2.90434 -0.00084 0.00000 -0.08122 -0.08091 -2.98525 D49 -0.65517 -0.00256 0.00000 0.00358 0.00363 -0.65153 D50 -2.76090 -0.00113 0.00000 0.00830 0.00833 -2.75257 D51 1.51409 -0.00121 0.00000 0.01014 0.00995 1.52404 D52 -2.71365 -0.00228 0.00000 0.00130 0.00145 -2.71220 D53 1.46380 -0.00084 0.00000 0.00602 0.00614 1.46995 D54 -0.54439 -0.00092 0.00000 0.00786 0.00777 -0.53663 D55 1.51366 -0.00189 0.00000 0.00256 0.00258 1.51624 D56 -0.59207 -0.00045 0.00000 0.00728 0.00728 -0.58479 D57 -2.60027 -0.00053 0.00000 0.00912 0.00890 -2.59137 Item Value Threshold Converged? Maximum Force 0.011741 0.000450 NO RMS Force 0.003132 0.000300 NO Maximum Displacement 0.288436 0.001800 NO RMS Displacement 0.059576 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.617874 0.000000 3 N 2.907355 3.780173 0.000000 4 C 5.319888 1.463257 2.488532 0.000000 5 C 4.258056 2.474406 1.477873 1.533202 0.000000 6 C 1.440012 6.191782 2.457727 4.905743 3.802745 7 C 1.420929 5.966199 2.578550 4.623630 3.878021 8 C 2.388186 4.912684 1.479151 3.782721 2.473479 9 C 2.496723 4.436793 1.486792 3.147241 2.472615 10 H 7.233950 1.015088 4.478714 2.051960 3.293176 11 H 7.163547 1.015560 4.263164 2.067162 2.979961 12 H 5.246112 2.089595 2.729797 1.095841 2.157507 13 H 5.437510 2.162541 2.662068 1.101734 2.135774 14 H 4.706775 2.740568 2.076244 2.157982 1.090235 15 H 4.494958 2.669448 2.169148 2.158761 1.104368 16 H 2.055237 7.084593 3.446494 5.860806 4.677870 17 H 2.074223 6.194619 2.603533 4.820671 4.006950 18 H 2.012658 6.556491 3.459740 5.302387 4.586883 19 H 2.075623 6.322233 3.060251 4.900643 4.415597 20 H 3.376501 4.851856 2.078505 3.875284 2.630536 21 H 2.527745 5.233542 2.158853 4.280003 2.801029 22 H 3.370526 4.209025 2.091715 2.896614 2.795442 23 H 2.996623 4.405082 2.124375 3.368239 2.587531 6 7 8 9 10 6 C 0.000000 7 C 2.347441 0.000000 8 C 1.522569 2.840084 0.000000 9 C 2.822579 1.555142 2.442852 0.000000 10 H 6.926644 6.422860 5.733117 4.896128 0.000000 11 H 6.553431 6.625012 5.251861 5.145453 1.635865 12 H 5.100517 4.297204 4.177930 2.836689 2.215550 13 H 4.828280 4.792366 3.872952 3.500864 2.672721 14 H 3.968911 4.606567 2.514766 3.367813 3.712682 15 H 4.303952 4.108884 2.957361 2.688000 3.393623 16 H 1.093461 3.271153 2.229678 3.883246 7.875580 17 H 1.097684 2.516492 2.142759 2.992654 6.867567 18 H 3.263968 1.093891 3.727276 2.180927 6.924955 19 H 2.709559 1.100929 3.443663 2.190450 6.709713 20 H 2.220122 3.878550 1.093522 3.367809 5.764388 21 H 2.116782 3.135734 1.106749 2.773913 6.061049 22 H 3.662545 2.158357 3.340275 1.092928 4.473060 23 H 3.520143 2.201066 2.920523 1.107092 4.826201 11 12 13 14 15 11 H 0.000000 12 H 2.893807 0.000000 13 H 2.336835 1.756932 0.000000 14 H 2.897636 3.057606 2.476474 0.000000 15 H 3.348854 2.518748 3.050145 1.758140 0.000000 16 H 7.370429 6.140055 5.747655 4.662040 5.141713 17 H 6.499498 4.975804 4.523122 4.210330 4.710528 18 H 7.311928 4.829933 5.611833 5.395168 4.594557 19 H 6.926508 4.512517 4.858056 5.133589 4.835696 20 H 4.981322 4.516368 3.816379 2.214405 3.265190 21 H 5.646791 4.639370 4.604344 2.835781 2.871647 22 H 4.959195 2.277275 3.176286 3.792778 3.106457 23 H 5.223603 3.010472 4.013731 3.523935 2.321002 16 17 18 19 20 16 H 0.000000 17 H 1.774090 0.000000 18 H 4.056087 3.549104 0.000000 19 H 3.595492 2.420278 1.767932 0.000000 20 H 2.605699 2.621569 4.807395 4.355225 0.000000 21 H 2.571350 3.025629 3.770565 3.984656 1.762667 22 H 4.752074 3.551057 2.650927 2.344268 4.131666 23 H 4.484977 3.927306 2.372347 3.056939 3.842144 21 22 23 21 H 0.000000 22 H 3.807219 0.000000 23 H 2.843391 1.752602 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.784823 0.169127 -0.233522 2 7 0 3.830635 0.034992 -0.115263 3 7 0 0.069185 -0.232345 0.148803 4 6 0 2.492394 0.257587 0.433083 5 6 0 1.423066 -0.461574 -0.397611 6 6 0 -2.250953 -0.994183 0.426272 7 6 0 -1.994611 1.311316 0.066493 8 6 0 -0.897908 -1.294470 -0.204058 9 6 0 -0.473112 1.111091 -0.185330 10 1 0 4.411915 0.855632 0.022812 11 1 0 4.297153 -0.745753 0.336578 12 1 0 2.287182 1.334036 0.429388 13 1 0 2.371014 -0.074167 1.476646 14 1 0 1.599842 -1.536942 -0.366858 15 1 0 1.529022 -0.156882 -1.453814 16 1 0 -2.999132 -1.788401 0.354828 17 1 0 -2.099443 -0.762289 1.488430 18 1 0 -2.372014 2.108099 -0.581042 19 1 0 -2.164476 1.626930 1.107445 20 1 0 -0.447015 -2.244991 0.094263 21 1 0 -1.073923 -1.359274 -1.294797 22 1 0 0.067159 1.841409 0.422317 23 1 0 -0.220693 1.352443 -1.235895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1618962 0.7783078 0.6930422 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.2161988751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.747891977 A.U. after 11 cycles Convg = 0.6694D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011324477 RMS 0.002861250 Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.97D-01 RLast= 4.34D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.97388 0.00241 0.00384 0.00536 0.00683 Eigenvalues --- 0.01043 0.01548 0.02969 0.03441 0.04053 Eigenvalues --- 0.04150 0.04569 0.04767 0.04896 0.05342 Eigenvalues --- 0.05443 0.05536 0.05681 0.05965 0.06584 Eigenvalues --- 0.07570 0.08694 0.09168 0.09342 0.09584 Eigenvalues --- 0.10806 0.11028 0.11724 0.12142 0.12526 Eigenvalues --- 0.13055 0.13201 0.15124 0.16030 0.16438 Eigenvalues --- 0.17583 0.18373 0.21761 0.23747 0.25302 Eigenvalues --- 0.26298 0.28599 0.29692 0.31634 0.32254 Eigenvalues --- 0.33786 0.34159 0.34265 0.34287 0.34300 Eigenvalues --- 0.34416 0.34472 0.34499 0.34519 0.34577 Eigenvalues --- 0.34633 0.35287 0.35710 0.37408 0.38806 Eigenvalues --- 0.43954 0.44035 8.898061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.973883 Eigenvector: 1 R1 0.11747 R2 0.11375 R3 -0.16218 R4 -0.01248 R5 -0.00493 R6 0.13951 R7 0.21388 R8 -0.00655 R9 0.03007 R10 0.00933 R11 0.02392 R12 -0.03715 R13 0.03538 R14 0.02000 R15 0.01404 R16 -0.01301 R17 0.16555 R18 0.01397 R19 -0.01233 R20 0.03831 R21 -0.04302 R22 -0.00618 R23 -0.08114 A1 -0.02469 A2 0.03512 A3 0.10054 A4 -0.03149 A5 -0.11640 A6 0.19276 A7 -0.02203 A8 0.07861 A9 0.01987 A10 0.06765 A11 -0.08541 A12 -0.08758 A13 -0.00471 A14 -0.08188 A15 -0.01139 A16 0.09731 A17 0.00870 A18 -0.02734 A19 0.01827 A20 -0.06401 A21 0.05506 A22 0.02190 A23 -0.05226 A24 0.07014 A25 -0.02711 A26 -0.07252 A27 0.05426 A28 0.02667 A29 0.00850 A30 -0.00147 A31 -0.01051 A32 0.02525 A33 0.14293 A34 -0.10318 A35 -0.12046 A36 0.09438 A37 -0.05178 A38 0.09949 A39 0.07520 A40 -0.17624 A41 -0.03634 A42 0.05452 A43 -0.02385 D1 -0.17504 D2 -0.10591 D3 -0.11556 D4 0.05630 D5 0.06134 D6 0.09125 D7 -0.08324 D8 -0.03889 D9 -0.08892 D10 -0.03373 D11 0.01062 D12 -0.03941 D13 -0.06055 D14 -0.10409 D15 -0.03409 D16 -0.09718 D17 -0.14073 D18 -0.07072 D19 -0.04337 D20 -0.00491 D21 0.02645 D22 0.10525 D23 0.14371 D24 0.17507 D25 -0.20831 D26 -0.13390 D27 -0.21031 D28 -0.19062 D29 -0.11620 D30 -0.19262 D31 -0.00060 D32 0.05810 D33 0.04678 D34 0.01773 D35 0.07643 D36 0.06511 D37 -0.07620 D38 -0.01750 D39 -0.02882 D40 0.07010 D41 0.19192 D42 0.12292 D43 0.05919 D44 0.18101 D45 0.11201 D46 0.04190 D47 0.16373 D48 0.09473 D49 0.09396 D50 -0.04149 D51 -0.02158 D52 0.06572 D53 -0.06973 D54 -0.04982 D55 0.07432 D56 -0.06113 D57 -0.04122 Cosine: 0.545 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.35137 -0.35137 Cosine: 0.545 > 0.500 Length: 1.798 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02853074 RMS(Int)= 0.00056056 Iteration 2 RMS(Cart)= 0.00064573 RMS(Int)= 0.00020445 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72123 -0.00988 -0.00324 -0.00152 -0.00470 2.71653 R2 2.68517 -0.00310 -0.00226 -0.00326 -0.00527 2.67989 R3 2.76515 0.00215 0.00267 0.00077 0.00344 2.76859 R4 1.91824 0.00020 0.00009 -0.00066 -0.00057 1.91767 R5 1.91913 0.00039 0.00037 -0.00137 -0.00100 1.91813 R6 2.79278 -0.01132 -0.00183 -0.00148 -0.00331 2.78947 R7 2.79519 -0.00818 0.00088 0.00070 0.00133 2.79652 R8 2.80963 -0.00738 -0.00155 -0.00268 -0.00431 2.80532 R9 2.89733 0.00110 -0.00114 -0.00003 -0.00116 2.89617 R10 2.07084 0.00002 0.00036 0.00008 0.00044 2.07128 R11 2.08198 0.00016 -0.00009 -0.00154 -0.00163 2.08035 R12 2.06025 0.00446 0.00098 -0.00269 -0.00171 2.05853 R13 2.08695 0.00071 -0.00119 0.00145 0.00027 2.08722 R14 2.87724 -0.00495 0.00227 -0.00169 0.00044 2.87768 R15 2.06634 -0.00079 -0.00009 -0.00036 -0.00045 2.06589 R16 2.07432 0.00318 -0.00008 0.00154 0.00146 2.07578 R17 2.93879 -0.00695 -0.00269 -0.00442 -0.00695 2.93184 R18 2.06715 0.00006 -0.00027 0.00039 0.00012 2.06727 R19 2.08046 0.00116 0.00003 0.00038 0.00041 2.08086 R20 2.06646 0.00200 -0.00016 -0.00164 -0.00179 2.06467 R21 2.09145 0.00100 -0.00074 0.00121 0.00047 2.09192 R22 2.06533 0.00287 0.00086 -0.00064 0.00023 2.06556 R23 2.09210 0.00014 -0.00036 0.00102 0.00066 2.09276 A1 1.92459 -0.00209 -0.00337 0.00071 -0.00299 1.92160 A2 1.92811 0.00160 0.00036 0.00134 0.00170 1.92981 A3 1.95017 -0.00182 0.00039 -0.00308 -0.00269 1.94748 A4 1.87333 -0.00066 -0.00030 0.00098 0.00068 1.87402 A5 1.98164 -0.00409 0.00018 0.00016 0.00058 1.98222 A6 1.97273 -0.00285 0.00186 -0.01142 -0.00937 1.96337 A7 1.93557 0.00603 0.01253 -0.00220 0.00950 1.94507 A8 1.94278 -0.00299 -0.00234 -0.00033 -0.00268 1.94010 A9 1.89593 0.00035 0.00464 -0.00148 0.00317 1.89909 A10 1.99315 -0.00002 -0.00207 -0.00243 -0.00450 1.98865 A11 1.90532 0.00111 -0.00121 0.00282 0.00161 1.90694 A12 1.87037 0.00215 0.00106 0.00175 0.00279 1.87316 A13 1.85288 -0.00040 -0.00004 -0.00005 -0.00009 1.85279 A14 1.94535 0.00280 0.00008 -0.00451 -0.00445 1.94090 A15 1.86618 0.00060 0.00428 0.00119 0.00548 1.87165 A16 1.98090 -0.00278 -0.00341 0.00179 -0.00164 1.97926 A17 1.91165 -0.00222 -0.00064 0.00100 0.00035 1.91200 A18 1.89848 0.00057 -0.00114 0.00055 -0.00062 1.89785 A19 1.85830 0.00087 0.00105 0.00023 0.00130 1.85959 A20 1.87455 0.00205 0.00630 0.00327 0.00901 1.88356 A21 1.87880 0.00014 -0.00256 -0.00307 -0.00533 1.87347 A22 1.90061 0.00022 0.00062 0.00336 0.00401 1.90462 A23 2.02389 -0.00565 -0.00314 -0.00503 -0.00789 2.01600 A24 1.89610 0.00167 -0.00059 0.00173 0.00104 1.89715 A25 1.88715 0.00178 -0.00039 0.00021 -0.00024 1.88691 A26 1.98932 0.00234 0.00217 -0.00413 -0.00232 1.98699 A27 1.84279 0.00035 0.00061 0.00218 0.00289 1.84569 A28 1.92226 -0.00101 -0.00097 0.00008 -0.00077 1.92150 A29 1.91290 -0.00282 -0.00202 0.00120 -0.00074 1.91216 A30 1.91875 -0.00046 -0.00088 -0.00023 -0.00102 1.91772 A31 1.87304 0.00157 0.00110 0.00132 0.00238 1.87542 A32 1.91839 -0.00516 0.01006 0.00117 0.01006 1.92845 A33 1.86449 0.00610 0.00164 -0.01091 -0.00874 1.85575 A34 1.96182 -0.00040 -0.00562 0.00895 0.00345 1.96526 A35 2.00966 -0.00481 -0.00694 -0.00587 -0.01247 1.99719 A36 1.85274 0.00396 0.00088 0.00530 0.00639 1.85913 A37 1.85828 0.00029 -0.00081 0.00208 0.00112 1.85940 A38 2.02283 -0.00641 0.00110 0.00026 0.00074 2.02357 A39 1.87396 0.00315 -0.00072 -0.00469 -0.00524 1.86872 A40 1.90401 0.00466 0.00182 -0.00013 0.00190 1.90592 A41 1.88344 -0.00123 -0.00192 -0.00009 -0.00176 1.88168 A42 1.92694 -0.00013 -0.00133 0.00320 0.00195 1.92889 A43 1.84337 0.00054 0.00103 0.00132 0.00227 1.84564 D1 -1.16678 -0.00090 -0.00258 0.00284 0.00058 -1.16620 D2 2.92550 0.00461 -0.00108 0.00882 0.00792 2.93342 D3 0.88349 0.00231 0.00045 0.00846 0.00900 0.89249 D4 0.89917 0.00169 0.01436 0.00831 0.02267 0.92184 D5 2.99962 -0.00020 0.01354 0.00886 0.02235 3.02197 D6 -1.26671 0.00134 0.01468 0.01162 0.02634 -1.24037 D7 2.55149 0.00086 0.00551 -0.06021 -0.05471 2.49677 D8 0.45313 0.00111 0.00543 -0.06254 -0.05710 0.39602 D9 -1.61097 0.00139 0.00356 -0.05994 -0.05637 -1.66733 D10 -1.64741 -0.00008 0.00563 -0.06009 -0.05448 -1.70189 D11 2.53742 0.00017 0.00555 -0.06242 -0.05687 2.48055 D12 0.47332 0.00045 0.00368 -0.05982 -0.05613 0.41719 D13 -2.71271 0.00137 0.03572 -0.01745 0.01804 -2.69467 D14 -0.62400 0.00065 0.03764 -0.01808 0.01932 -0.60468 D15 1.41971 0.00054 0.03979 -0.01602 0.02352 1.44323 D16 1.34614 -0.00099 0.01678 -0.00454 0.01249 1.35863 D17 -2.84833 -0.00171 0.01870 -0.00517 0.01378 -2.83455 D18 -0.80463 -0.00182 0.02085 -0.00310 0.01798 -0.78665 D19 3.11782 -0.00054 0.02545 0.01886 0.04435 -3.12101 D20 0.92616 0.00462 0.02669 0.03260 0.05925 0.98541 D21 -1.10592 0.00076 0.02973 0.03189 0.06137 -1.04454 D22 -0.92184 -0.00269 0.03845 0.00141 0.04015 -0.88170 D23 -3.11351 0.00248 0.03969 0.01515 0.05504 -3.05846 D24 1.13761 -0.00138 0.04273 0.01444 0.05716 1.19477 D25 2.90728 0.00151 -0.01543 0.00117 -0.01428 2.89300 D26 -1.26976 -0.00189 -0.01772 -0.00229 -0.01998 -1.28973 D27 0.71994 0.00269 -0.01599 -0.00324 -0.01910 0.70084 D28 0.65897 0.00434 -0.02735 0.01233 -0.01533 0.64364 D29 2.76512 0.00094 -0.02965 0.00887 -0.02103 2.74409 D30 -1.52837 0.00552 -0.02792 0.00791 -0.02015 -1.54852 D31 -3.13573 0.00065 -0.00661 -0.00038 -0.00699 3.14047 D32 1.08588 -0.00040 -0.01153 0.00028 -0.01125 1.07462 D33 -0.93868 -0.00054 -0.01180 -0.00085 -0.01265 -0.95133 D34 -1.04293 -0.00007 -0.00309 -0.00059 -0.00369 -1.04661 D35 -3.10451 -0.00112 -0.00802 0.00007 -0.00795 -3.11246 D36 1.15412 -0.00126 -0.00828 -0.00107 -0.00935 1.14478 D37 0.95668 0.00113 -0.00319 0.00167 -0.00151 0.95517 D38 -1.10490 0.00009 -0.00812 0.00233 -0.00578 -1.11068 D39 -3.12946 -0.00005 -0.00838 0.00120 -0.00718 -3.13663 D40 1.19379 0.00014 -0.02524 -0.00920 -0.03459 1.15921 D41 -2.98317 0.00083 -0.02019 -0.02669 -0.04712 -3.03029 D42 -0.93205 0.00114 -0.02462 -0.02385 -0.04854 -0.98059 D43 -2.98809 -0.00181 -0.02583 -0.01398 -0.03987 -3.02796 D44 -0.88187 -0.00112 -0.02079 -0.03146 -0.05240 -0.93426 D45 1.16925 -0.00081 -0.02522 -0.02862 -0.05382 1.11543 D46 -0.85941 -0.00212 -0.02904 -0.01587 -0.04487 -0.90428 D47 1.24681 -0.00143 -0.02400 -0.03335 -0.05740 1.18941 D48 -2.98525 -0.00112 -0.02843 -0.03052 -0.05882 -3.04408 D49 -0.65153 -0.00185 0.00128 -0.01754 -0.01623 -0.66776 D50 -2.75257 -0.00077 0.00293 -0.01158 -0.00863 -2.76120 D51 1.52404 -0.00066 0.00350 -0.01479 -0.01138 1.51266 D52 -2.71220 -0.00185 0.00051 -0.01848 -0.01790 -2.73010 D53 1.46995 -0.00077 0.00216 -0.01252 -0.01030 1.45965 D54 -0.53663 -0.00066 0.00273 -0.01574 -0.01305 -0.54968 D55 1.51624 -0.00180 0.00091 -0.02067 -0.01975 1.49649 D56 -0.58479 -0.00072 0.00256 -0.01471 -0.01215 -0.59695 D57 -2.59137 -0.00061 0.00313 -0.01792 -0.01490 -2.60627 Item Value Threshold Converged? Maximum Force 0.011324 0.000450 NO RMS Force 0.002861 0.000300 NO Maximum Displacement 0.145896 0.001800 NO RMS Displacement 0.028506 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.604715 0.000000 3 N 2.905431 3.775851 0.000000 4 C 5.310597 1.465075 2.482808 0.000000 5 C 4.242992 2.473111 1.476123 1.532587 0.000000 6 C 1.437525 6.198922 2.467130 4.914197 3.808049 7 C 1.418139 5.956111 2.574085 4.614342 3.864780 8 C 2.394269 4.906643 1.479856 3.775309 2.473076 9 C 2.489410 4.428393 1.484510 3.138322 2.461575 10 H 7.207910 1.014786 4.466851 2.054501 3.279607 11 H 7.168020 1.015030 4.271630 2.066581 3.001064 12 H 5.237944 2.093648 2.726635 1.096074 2.158326 13 H 5.440685 2.160410 2.657208 1.100873 2.136715 14 H 4.697389 2.733197 2.078122 2.157027 1.089329 15 H 4.463593 2.672018 2.166580 2.157865 1.104508 16 H 2.049020 7.088483 3.452723 5.868113 4.678183 17 H 2.075539 6.236570 2.635770 4.862376 4.042657 18 H 2.012477 6.540964 3.457907 5.287842 4.572688 19 H 2.072828 6.315936 3.046508 4.892987 4.401225 20 H 3.377366 4.854305 2.071891 3.865404 2.648374 21 H 2.565026 5.204298 2.162078 4.259472 2.777404 22 H 3.364444 4.206841 2.085934 2.890996 2.788997 23 H 2.986090 4.384991 2.124046 3.349793 2.568696 6 7 8 9 10 6 C 0.000000 7 C 2.340668 0.000000 8 C 1.522805 2.842934 0.000000 9 C 2.822946 1.551464 2.449504 0.000000 10 H 6.927922 6.399734 5.720138 4.872700 0.000000 11 H 6.579897 6.623040 5.264060 5.144173 1.635607 12 H 5.107906 4.289612 4.176062 2.830946 2.211560 13 H 4.845331 4.792145 3.859888 3.497857 2.691607 14 H 3.982119 4.597765 2.513158 3.359491 3.700529 15 H 4.299053 4.081728 2.966597 2.666287 3.365933 16 H 1.093223 3.263099 2.224390 3.878914 7.874429 17 H 1.098456 2.517220 2.144306 3.013020 6.910842 18 H 3.260901 1.093953 3.742937 2.177189 6.888544 19 H 2.689261 1.101145 3.425086 2.186618 6.699529 20 H 2.211087 3.866181 1.092574 3.365081 5.761898 21 H 2.122043 3.182788 1.106995 2.812355 6.024332 22 H 3.661332 2.153907 3.338963 1.093049 4.460207 23 H 3.521005 2.199515 2.939013 1.107443 4.779961 11 12 13 14 15 11 H 0.000000 12 H 2.884024 0.000000 13 H 2.321387 1.756372 0.000000 14 H 2.925116 3.057671 2.479995 0.000000 15 H 3.381135 2.515550 3.050276 1.758380 0.000000 16 H 7.399334 6.145964 5.767936 4.671141 5.128522 17 H 6.554037 5.013801 4.574117 4.254817 4.733786 18 H 7.304785 4.815014 5.605889 5.385508 4.565561 19 H 6.920226 4.508453 4.857756 5.122816 4.810396 20 H 5.002566 4.507087 3.782671 2.244532 3.311390 21 H 5.633236 4.640880 4.576947 2.783223 2.864359 22 H 4.952526 2.274054 3.173839 3.788264 3.091715 23 H 5.215792 2.996398 4.001819 3.505432 2.287924 16 17 18 19 20 16 H 0.000000 17 H 1.774367 0.000000 18 H 4.049558 3.546689 0.000000 19 H 3.580440 2.400584 1.769705 0.000000 20 H 2.603183 2.591486 4.813155 4.307777 0.000000 21 H 2.550958 3.033464 3.840707 4.010029 1.762848 22 H 4.749488 3.570086 2.641848 2.341242 4.112522 23 H 4.476530 3.946711 2.373168 3.057838 3.865007 21 22 23 21 H 0.000000 22 H 3.837967 0.000000 23 H 2.897114 1.754486 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.775137 0.179427 -0.257407 2 7 0 3.826532 0.029513 -0.124156 3 7 0 0.070505 -0.233613 0.158823 4 6 0 2.489896 0.251907 0.432969 5 6 0 1.417530 -0.455769 -0.402523 6 6 0 -2.265059 -0.988690 0.407276 7 6 0 -1.986735 1.311125 0.072439 8 6 0 -0.895684 -1.301887 -0.180648 9 6 0 -0.467783 1.109934 -0.171172 10 1 0 4.396546 0.863453 -0.027108 11 1 0 4.309327 -0.724876 0.353435 12 1 0 2.286649 1.328907 0.444789 13 1 0 2.376089 -0.092742 1.472290 14 1 0 1.598073 -1.529990 -0.393021 15 1 0 1.514101 -0.129847 -1.453421 16 1 0 -3.014576 -1.777414 0.301097 17 1 0 -2.147423 -0.771240 1.477548 18 1 0 -2.354643 2.124005 -0.560494 19 1 0 -2.162602 1.602470 1.119678 20 1 0 -0.455619 -2.237544 0.172346 21 1 0 -1.039989 -1.413761 -1.272481 22 1 0 0.068938 1.831952 0.449616 23 1 0 -0.206029 1.360186 -1.217733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1653117 0.7800015 0.6942248 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.5175668462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.748406277 A.U. after 10 cycles Convg = 0.8315D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009890728 RMS 0.002741750 Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.59D-01 DXMaxT set to 7.77D-01 Eigenvalues --- -2.51611 0.00110 0.00250 0.00354 0.00626 Eigenvalues --- 0.01063 0.01594 0.02988 0.03564 0.04067 Eigenvalues --- 0.04155 0.04596 0.04850 0.04915 0.05362 Eigenvalues --- 0.05406 0.05509 0.05781 0.05976 0.06415 Eigenvalues --- 0.07574 0.08808 0.09168 0.09409 0.09637 Eigenvalues --- 0.10847 0.11112 0.11724 0.12140 0.12786 Eigenvalues --- 0.13073 0.13274 0.15363 0.16094 0.16688 Eigenvalues --- 0.17993 0.18565 0.21894 0.23897 0.25649 Eigenvalues --- 0.26236 0.28921 0.30282 0.32315 0.32584 Eigenvalues --- 0.34142 0.34262 0.34276 0.34304 0.34336 Eigenvalues --- 0.34474 0.34496 0.34498 0.34529 0.34569 Eigenvalues --- 0.34647 0.35373 0.36870 0.37554 0.39127 Eigenvalues --- 0.43898 0.44029 4.236661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.516115 Eigenvector: 1 R1 0.01998 R2 0.08602 R3 -0.13945 R4 -0.01813 R5 -0.01082 R6 0.02986 R7 0.15429 R8 -0.09053 R9 0.03700 R10 0.01268 R11 0.02105 R12 -0.00953 R13 0.04420 R14 -0.07224 R15 0.00412 R16 0.02269 R17 0.08295 R18 0.01509 R19 -0.00363 R20 0.04889 R21 -0.02497 R22 0.01816 R23 -0.07826 A1 -0.05273 A2 0.05947 A3 0.08736 A4 -0.04066 A5 -0.17043 A6 0.17657 A7 0.03917 A8 0.04276 A9 0.03382 A10 0.06870 A11 -0.07859 A12 -0.06441 A13 -0.01179 A14 -0.07072 A15 -0.00122 A16 0.07503 A17 -0.01334 A18 -0.01415 A19 0.02677 A20 -0.04399 A21 0.06636 A22 0.02659 A23 -0.13303 A24 0.09691 A25 -0.00691 A26 -0.05030 A27 0.06699 A28 0.01678 A29 -0.02707 A30 -0.00968 A31 0.00843 A32 -0.03785 A33 0.21904 A34 -0.10924 A35 -0.19118 A36 0.15764 A37 -0.05181 A38 0.03016 A39 0.11194 A40 -0.13117 A41 -0.05332 A42 0.05927 A43 -0.01736 D1 -0.20404 D2 -0.05645 D3 -0.09863 D4 0.07709 D5 0.05944 D6 0.11389 D7 -0.09402 D8 -0.04511 D9 -0.09641 D10 -0.04845 D11 0.00046 D12 -0.05084 D13 -0.04855 D14 -0.10652 D15 -0.03136 D16 -0.11023 D17 -0.16821 D18 -0.09305 D19 -0.06539 D20 0.04942 D21 0.03669 D22 0.06820 D23 0.18300 D24 0.17028 D25 -0.19881 D26 -0.16470 D27 -0.19143 D28 -0.14676 D29 -0.11265 D30 -0.13939 D31 0.00209 D32 0.05539 D33 0.03868 D34 0.01991 D35 0.07321 D36 0.05649 D37 -0.06754 D38 -0.01424 D39 -0.03096 D40 0.08821 D41 0.21218 D42 0.14405 D43 0.05446 D44 0.17843 D45 0.11030 D46 0.02793 D47 0.15190 D48 0.08377 D49 0.07530 D50 -0.04877 D51 -0.02943 D52 0.04134 D53 -0.08274 D54 -0.06340 D55 0.05295 D56 -0.07113 D57 -0.05179 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85624 -0.85624 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.777) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.05599035 RMS(Int)= 0.02012459 Iteration 2 RMS(Cart)= 0.01890666 RMS(Int)= 0.00085270 Iteration 3 RMS(Cart)= 0.00081886 RMS(Int)= 0.00023515 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00023515 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023515 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71653 -0.00900 -0.00184 -0.00253 -0.00416 2.71237 R2 2.67989 -0.00179 -0.00206 -0.00164 -0.00359 2.67630 R3 2.76859 0.00195 0.00134 0.00849 0.00983 2.77842 R4 1.91767 0.00033 -0.00022 -0.00235 -0.00258 1.91509 R5 1.91813 0.00066 -0.00039 -0.00295 -0.00334 1.91479 R6 2.78947 -0.00989 -0.00129 0.00100 -0.00029 2.78917 R7 2.79652 -0.00795 0.00052 0.00408 0.00451 2.80103 R8 2.80532 -0.00547 -0.00169 -0.00155 -0.00348 2.80184 R9 2.89617 0.00165 -0.00045 -0.00103 -0.00149 2.89468 R10 2.07128 -0.00012 0.00017 0.00050 0.00067 2.07195 R11 2.08035 0.00030 -0.00064 -0.00387 -0.00451 2.07584 R12 2.05853 0.00499 -0.00067 -0.00098 -0.00165 2.05689 R13 2.08722 0.00054 0.00010 -0.00068 -0.00058 2.08664 R14 2.87768 -0.00508 0.00017 -0.00794 -0.00757 2.87011 R15 2.06589 -0.00059 -0.00018 -0.00032 -0.00050 2.06540 R16 2.07578 0.00292 0.00057 0.00120 0.00177 2.07755 R17 2.93184 -0.00622 -0.00272 -0.01148 -0.01438 2.91746 R18 2.06727 0.00005 0.00005 0.00026 0.00030 2.06757 R19 2.08086 0.00117 0.00016 0.00027 0.00043 2.08129 R20 2.06467 0.00287 -0.00070 -0.00137 -0.00207 2.06260 R21 2.09192 0.00079 0.00018 0.00162 0.00180 2.09372 R22 2.06556 0.00295 0.00009 -0.00039 -0.00031 2.06526 R23 2.09276 -0.00016 0.00026 0.00158 0.00184 2.09460 A1 1.92160 -0.00145 -0.00117 -0.00209 -0.00372 1.91788 A2 1.92981 0.00151 0.00067 0.00916 0.00978 1.93959 A3 1.94748 -0.00129 -0.00105 0.00560 0.00451 1.95199 A4 1.87402 -0.00083 0.00027 0.00387 0.00405 1.87807 A5 1.98222 -0.00524 0.00023 -0.00769 -0.00718 1.97504 A6 1.96337 -0.00169 -0.00366 0.00017 -0.00336 1.96001 A7 1.94507 0.00619 0.00371 -0.01903 -0.01627 1.92880 A8 1.94010 -0.00223 -0.00105 -0.00358 -0.00472 1.93539 A9 1.89909 0.00024 0.00124 0.01790 0.01916 1.91825 A10 1.98865 -0.00013 -0.00176 -0.01596 -0.01773 1.97093 A11 1.90694 0.00082 0.00063 0.00466 0.00523 1.91217 A12 1.87316 0.00174 0.00109 0.00053 0.00150 1.87466 A13 1.85279 -0.00029 -0.00003 -0.00310 -0.00306 1.84973 A14 1.94090 0.00399 -0.00174 0.00105 -0.00070 1.94020 A15 1.87165 0.00018 0.00214 0.00365 0.00579 1.87744 A16 1.97926 -0.00312 -0.00064 -0.00313 -0.00378 1.97549 A17 1.91200 -0.00256 0.00014 -0.00747 -0.00732 1.90468 A18 1.89785 0.00035 -0.00024 0.00496 0.00472 1.90257 A19 1.85959 0.00095 0.00051 0.00052 0.00104 1.86063 A20 1.88356 0.00201 0.00352 0.00885 0.01217 1.89573 A21 1.87347 0.00047 -0.00209 0.00077 -0.00114 1.87233 A22 1.90462 -0.00008 0.00157 0.00116 0.00270 1.90732 A23 2.01600 -0.00582 -0.00309 -0.00839 -0.01136 2.00464 A24 1.89715 0.00185 0.00041 -0.00296 -0.00266 1.89449 A25 1.88691 0.00173 -0.00010 0.00102 0.00086 1.88777 A26 1.98699 0.00157 -0.00091 -0.00122 -0.00306 1.98393 A27 1.84569 0.00047 0.00113 0.00615 0.00758 1.85326 A28 1.92150 -0.00073 -0.00030 -0.00019 -0.00020 1.92129 A29 1.91216 -0.00243 -0.00029 -0.00381 -0.00380 1.90836 A30 1.91772 -0.00012 -0.00040 -0.00324 -0.00350 1.91423 A31 1.87542 0.00124 0.00093 0.00286 0.00370 1.87912 A32 1.92845 -0.00508 0.00393 -0.00735 -0.00421 1.92424 A33 1.85575 0.00622 -0.00342 0.00221 -0.00106 1.85469 A34 1.96526 -0.00051 0.00135 -0.00132 0.00011 1.96537 A35 1.99719 -0.00491 -0.00488 -0.01241 -0.01708 1.98012 A36 1.85913 0.00402 0.00250 0.01492 0.01759 1.87672 A37 1.85940 0.00023 0.00044 0.00389 0.00433 1.86374 A38 2.02357 -0.00636 0.00029 -0.01743 -0.01843 2.00514 A39 1.86872 0.00355 -0.00205 0.00282 0.00104 1.86976 A40 1.90592 0.00462 0.00074 0.00597 0.00714 1.91306 A41 1.88168 -0.00127 -0.00069 -0.00154 -0.00185 1.87983 A42 1.92889 -0.00034 0.00076 0.00408 0.00512 1.93401 A43 1.84564 0.00038 0.00089 0.00821 0.00892 1.85456 D1 -1.16620 -0.00108 0.00023 0.02466 0.02505 -1.14115 D2 2.93342 0.00448 0.00310 0.02899 0.03216 2.96557 D3 0.89249 0.00222 0.00352 0.02676 0.03034 0.92283 D4 0.92184 0.00162 0.00887 0.01281 0.02147 0.94331 D5 3.02197 -0.00016 0.00874 0.01154 0.02008 3.04205 D6 -1.24037 0.00119 0.01030 0.01814 0.02847 -1.21190 D7 2.49677 0.00085 -0.02140 -0.26244 -0.28390 2.21287 D8 0.39602 0.00107 -0.02234 -0.27759 -0.30000 0.09602 D9 -1.66733 0.00135 -0.02205 -0.27601 -0.29800 -1.96533 D10 -1.70189 -0.00004 -0.02131 -0.24781 -0.26913 -1.97102 D11 2.48055 0.00018 -0.02225 -0.26296 -0.28523 2.19531 D12 0.41719 0.00046 -0.02196 -0.26138 -0.28323 0.13396 D13 -2.69467 0.00157 0.00706 -0.01044 -0.00361 -2.69829 D14 -0.60468 0.00087 0.00756 -0.01666 -0.00934 -0.61402 D15 1.44323 0.00037 0.00920 -0.01545 -0.00649 1.43674 D16 1.35863 -0.00105 0.00489 0.02250 0.02763 1.38626 D17 -2.83455 -0.00175 0.00539 0.01627 0.02190 -2.81265 D18 -0.78665 -0.00225 0.00703 0.01748 0.02475 -0.76190 D19 -3.12101 -0.00139 0.01735 -0.03238 -0.01507 -3.13608 D20 0.98541 0.00370 0.02318 -0.01402 0.00909 0.99449 D21 -1.04454 -0.00010 0.02401 -0.01936 0.00444 -1.04010 D22 -0.88170 -0.00279 0.01571 -0.05513 -0.03918 -0.92088 D23 -3.05846 0.00230 0.02153 -0.03677 -0.01503 -3.07349 D24 1.19477 -0.00150 0.02236 -0.04211 -0.01967 1.17510 D25 2.89300 0.00105 -0.00559 0.06426 0.05856 2.95156 D26 -1.28973 -0.00201 -0.00781 0.05321 0.04535 -1.24438 D27 0.70084 0.00254 -0.00747 0.06719 0.05992 0.76076 D28 0.64364 0.00439 -0.00600 0.09079 0.08440 0.72805 D29 2.74409 0.00133 -0.00823 0.07974 0.07120 2.81530 D30 -1.54852 0.00588 -0.00788 0.09373 0.08576 -1.46275 D31 3.14047 0.00058 -0.00273 -0.02696 -0.02970 3.11077 D32 1.07462 -0.00047 -0.00440 -0.02738 -0.03180 1.04283 D33 -0.95133 -0.00038 -0.00495 -0.02667 -0.03162 -0.98295 D34 -1.04661 0.00000 -0.00144 -0.00394 -0.00538 -1.05199 D35 -3.11246 -0.00104 -0.00311 -0.00436 -0.00747 -3.11993 D36 1.14478 -0.00096 -0.00366 -0.00365 -0.00730 1.13748 D37 0.95517 0.00100 -0.00059 -0.00494 -0.00553 0.94964 D38 -1.11068 -0.00005 -0.00226 -0.00536 -0.00762 -1.11830 D39 -3.13663 0.00004 -0.00281 -0.00465 -0.00745 3.13911 D40 1.15921 0.00014 -0.01353 0.00053 -0.01317 1.14604 D41 -3.03029 0.00106 -0.01843 -0.01064 -0.02914 -3.05943 D42 -0.98059 0.00122 -0.01899 -0.00296 -0.02201 -1.00260 D43 -3.02796 -0.00156 -0.01560 0.00260 -0.01312 -3.04107 D44 -0.93426 -0.00064 -0.02050 -0.00857 -0.02909 -0.96335 D45 1.11543 -0.00048 -0.02105 -0.00089 -0.02196 1.09347 D46 -0.90428 -0.00190 -0.01755 -0.00416 -0.02176 -0.92604 D47 1.18941 -0.00098 -0.02246 -0.01533 -0.03773 1.15168 D48 -3.04408 -0.00082 -0.02301 -0.00765 -0.03060 -3.07468 D49 -0.66776 -0.00158 -0.00635 -0.07571 -0.08191 -0.74968 D50 -2.76120 -0.00107 -0.00338 -0.06684 -0.07012 -2.83132 D51 1.51266 -0.00062 -0.00445 -0.07793 -0.08247 1.43019 D52 -2.73010 -0.00149 -0.00700 -0.08008 -0.08692 -2.81703 D53 1.45965 -0.00098 -0.00403 -0.07122 -0.07513 1.38451 D54 -0.54968 -0.00054 -0.00510 -0.08230 -0.08748 -0.63716 D55 1.49649 -0.00148 -0.00773 -0.07938 -0.08711 1.40938 D56 -0.59695 -0.00097 -0.00475 -0.07051 -0.07532 -0.67226 D57 -2.60627 -0.00053 -0.00583 -0.08160 -0.08766 -2.69393 Item Value Threshold Converged? Maximum Force 0.009891 0.000450 NO RMS Force 0.002742 0.000300 NO Maximum Displacement 0.407496 0.001800 NO RMS Displacement 0.069293 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.614229 0.000000 3 N 2.902664 3.776724 0.000000 4 C 5.307815 1.470278 2.481433 0.000000 5 C 4.248623 2.472696 1.475968 1.531799 0.000000 6 C 1.435326 6.187462 2.462156 4.905972 3.799900 7 C 1.416238 5.953554 2.551139 4.592964 3.851163 8 C 2.399754 4.898048 1.482241 3.773254 2.469112 9 C 2.478884 4.449416 1.482669 3.149578 2.457151 10 H 7.144622 1.013423 4.419821 2.064708 3.199201 11 H 7.245339 1.013261 4.347831 2.072894 3.116095 12 H 5.243286 2.112273 2.732255 1.096430 2.161738 13 H 5.425190 2.150967 2.653709 1.098486 2.135415 14 H 4.707684 2.709705 2.081614 2.150335 1.088458 15 H 4.476566 2.687356 2.163591 2.160445 1.104201 16 H 2.046098 7.068425 3.445001 5.856864 4.663577 17 H 2.076285 6.222000 2.636217 4.855820 4.034365 18 H 2.016582 6.564667 3.450869 5.280940 4.583028 19 H 2.071210 6.257327 2.980077 4.817525 4.339112 20 H 3.373808 4.837191 2.072361 3.862795 2.645658 21 H 2.599842 5.193577 2.164995 4.253593 2.770599 22 H 3.363845 4.203108 2.084994 2.882015 2.762679 23 H 2.942880 4.468463 2.128384 3.416990 2.592392 6 7 8 9 10 6 C 0.000000 7 C 2.334266 0.000000 8 C 1.518798 2.831552 0.000000 9 C 2.819962 1.543856 2.436291 0.000000 10 H 6.877995 6.333429 5.653743 4.816434 0.000000 11 H 6.658237 6.642803 5.380033 5.196183 1.635510 12 H 5.111911 4.279347 4.182072 2.855510 2.212636 13 H 4.833390 4.755375 3.859742 3.511637 2.788515 14 H 3.975210 4.585464 2.514482 3.355032 3.624069 15 H 4.289884 4.079483 2.955731 2.648511 3.215566 16 H 1.092960 3.259566 2.212894 3.867136 7.813844 17 H 1.099392 2.526078 2.139534 3.046464 6.903196 18 H 3.260352 1.094113 3.749956 2.167818 6.819536 19 H 2.668608 1.101371 3.382862 2.177522 6.622917 20 H 2.194901 3.844734 1.091480 3.354718 5.715449 21 H 2.132584 3.194636 1.107950 2.788060 5.908497 22 H 3.686928 2.145744 3.341497 1.092887 4.404233 23 H 3.474215 2.197274 2.888087 1.108416 4.739008 11 12 13 14 15 11 H 0.000000 12 H 2.830583 0.000000 13 H 2.279996 1.752730 0.000000 14 H 3.083829 3.055636 2.475779 0.000000 15 H 3.522666 2.520413 3.050584 1.758119 0.000000 16 H 7.490861 6.147076 5.757783 4.657979 5.108232 17 H 6.592404 5.027808 4.559273 4.237028 4.729118 18 H 7.341098 4.811685 5.576130 5.400194 4.595416 19 H 6.848145 4.452066 4.759521 5.057074 4.768807 20 H 5.134417 4.511150 3.782496 2.247535 3.304197 21 H 5.774069 4.642463 4.573751 2.782952 2.848104 22 H 4.935800 2.266764 3.191039 3.771664 3.034535 23 H 5.341486 3.093430 4.061636 3.511287 2.296960 16 17 18 19 20 16 H 0.000000 17 H 1.775467 0.000000 18 H 4.050694 3.551116 0.000000 19 H 3.576304 2.386656 1.772416 0.000000 20 H 2.583281 2.557889 4.811864 4.243902 0.000000 21 H 2.545979 3.041315 3.880158 3.998512 1.765589 22 H 4.770803 3.646094 2.600562 2.349325 4.120380 23 H 4.406718 3.947347 2.389524 3.068459 3.825421 21 22 23 21 H 0.000000 22 H 3.815267 0.000000 23 H 2.816884 1.761047 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.781049 0.187201 -0.228075 2 7 0 3.829111 -0.004118 -0.096878 3 7 0 0.067044 -0.223837 0.152551 4 6 0 2.484489 0.258584 0.436692 5 6 0 1.416042 -0.449074 -0.402384 6 6 0 -2.258571 -0.994554 0.396932 7 6 0 -1.975530 1.303841 0.103563 8 6 0 -0.894483 -1.295653 -0.199182 9 6 0 -0.478268 1.104763 -0.215911 10 1 0 4.331726 0.860162 -0.262477 11 1 0 4.384235 -0.564428 0.539193 12 1 0 2.290096 1.337617 0.444302 13 1 0 2.362976 -0.077959 1.475271 14 1 0 1.602795 -1.521282 -0.387099 15 1 0 1.512896 -0.126838 -1.454070 16 1 0 -3.001391 -1.785747 0.267344 17 1 0 -2.136832 -0.811917 1.474190 18 1 0 -2.362386 2.143484 -0.481610 19 1 0 -2.097214 1.554818 1.169031 20 1 0 -0.458466 -2.228434 0.162947 21 1 0 -1.025923 -1.407596 -1.293597 22 1 0 0.084443 1.851756 0.349563 23 1 0 -0.273729 1.306992 -1.286356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1813661 0.7803989 0.6956479 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.9852242714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.750116425 A.U. after 11 cycles Convg = 0.9706D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008454978 RMS 0.002389156 Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 7.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -2.52032 -0.02370 0.00037 0.00254 0.00582 Eigenvalues --- 0.00686 0.01093 0.01939 0.03039 0.03585 Eigenvalues --- 0.04061 0.04326 0.04763 0.04904 0.05234 Eigenvalues --- 0.05369 0.05501 0.05689 0.05966 0.06041 Eigenvalues --- 0.07338 0.08706 0.09137 0.09148 0.09531 Eigenvalues --- 0.10330 0.10923 0.11606 0.11749 0.12603 Eigenvalues --- 0.12752 0.13220 0.15255 0.16060 0.16297 Eigenvalues --- 0.17750 0.18470 0.20280 0.21996 0.24525 Eigenvalues --- 0.25894 0.26448 0.28996 0.31819 0.32425 Eigenvalues --- 0.32969 0.34202 0.34264 0.34293 0.34336 Eigenvalues --- 0.34395 0.34474 0.34495 0.34529 0.34559 Eigenvalues --- 0.34645 0.35108 0.35429 0.37583 0.38827 Eigenvalues --- 0.43664 0.44015 3.888031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.520320 Eigenvector: 1 R1 0.02126 R2 0.08572 R3 -0.14122 R4 -0.01795 R5 -0.01071 R6 0.03324 R7 0.15773 R8 -0.08742 R9 0.03663 R10 0.01286 R11 0.02113 R12 -0.01101 R13 0.04425 R14 -0.06845 R15 0.00437 R16 0.02155 R17 0.08569 R18 0.01510 R19 -0.00405 R20 0.04814 R21 -0.02559 R22 0.01725 R23 -0.07847 A1 -0.04932 A2 0.05792 A3 0.08692 A4 -0.04144 A5 -0.16790 A6 0.17523 A7 0.03897 A8 0.04363 A9 0.03365 A10 0.06916 A11 -0.07923 A12 -0.06449 A13 -0.01145 A14 -0.07235 A15 -0.00182 A16 0.07650 A17 -0.01227 A18 -0.01446 A19 0.02643 A20 -0.04207 A21 0.06543 A22 0.02483 A23 -0.13111 A24 0.09523 A25 -0.00750 A26 -0.04985 A27 0.06509 A28 0.01766 A29 -0.02637 A30 -0.00998 A31 0.00787 A32 -0.03371 A33 0.21631 A34 -0.11077 A35 -0.19110 A36 0.15819 A37 -0.05056 A38 0.03583 A39 0.10952 A40 -0.13331 A41 -0.05444 A42 0.05980 A43 -0.01728 D1 -0.20350 D2 -0.05877 D3 -0.09908 D4 0.07705 D5 0.05887 D6 0.11290 D7 -0.09391 D8 -0.04549 D9 -0.09774 D10 -0.04754 D11 0.00088 D12 -0.05137 D13 -0.04953 D14 -0.10773 D15 -0.03196 D16 -0.11012 D17 -0.16831 D18 -0.09254 D19 -0.06844 D20 0.04747 D21 0.03547 D22 0.06632 D23 0.18223 D24 0.17023 D25 -0.19798 D26 -0.16705 D27 -0.19601 D28 -0.14248 D29 -0.11154 D30 -0.14051 D31 0.00227 D32 0.05597 D33 0.03921 D34 0.02008 D35 0.07378 D36 0.05702 D37 -0.06819 D38 -0.01449 D39 -0.03125 D40 0.08800 D41 0.21366 D42 0.14302 D43 0.05499 D44 0.18064 D45 0.11000 D46 0.02804 D47 0.15369 D48 0.08305 D49 0.07228 D50 -0.05030 D51 -0.03041 D52 0.03990 D53 -0.08267 D54 -0.06279 D55 0.05176 D56 -0.07082 D57 -0.05093 Eigenvalue 2 out of range, new value = 0.023696 Eigenvector: 1 R1 0.00063 R2 -0.06531 R3 0.10572 R4 -0.04136 R5 -0.04459 R6 0.03087 R7 0.10508 R8 0.00823 R9 -0.05189 R10 -0.04133 R11 0.00477 R12 -0.05446 R13 -0.03456 R14 -0.18873 R15 -0.01848 R16 0.01918 R17 -0.08977 R18 -0.00097 R19 -0.00854 R20 -0.06944 R21 0.05397 R22 -0.03112 R23 0.02723 A1 -0.06624 A2 0.06587 A3 0.05184 A4 0.02791 A5 0.00057 A6 -0.01704 A7 -0.08580 A8 -0.07178 A9 -0.08971 A10 0.16012 A11 0.04174 A12 -0.00780 A13 -0.02908 A14 -0.08451 A15 0.00821 A16 0.05523 A17 0.00945 A18 -0.00651 A19 0.02216 A20 0.02624 A21 0.04565 A22 0.03825 A23 -0.05881 A24 -0.03550 A25 -0.01056 A26 0.04620 A27 0.11510 A28 -0.02586 A29 -0.10642 A30 -0.04446 A31 0.01792 A32 -0.07743 A33 -0.10580 A34 0.10209 A35 -0.10708 A36 0.18408 A37 0.00409 A38 -0.01940 A39 -0.07488 A40 -0.00946 A41 -0.08687 A42 0.12962 A43 0.05803 D1 -0.05297 D2 -0.02583 D3 -0.05870 D4 -0.03938 D5 -0.06632 D6 0.00516 D7 0.01852 D8 0.07300 D9 0.06806 D10 0.13487 D11 0.18935 D12 0.18441 D13 0.05353 D14 0.02102 D15 0.08568 D16 0.18389 D17 0.15137 D18 0.21603 D19 -0.06224 D20 0.18116 D21 0.18635 D22 -0.15473 D23 0.08867 D24 0.09386 D25 0.01705 D26 -0.15777 D27 -0.13444 D28 0.09850 D29 -0.07633 D30 -0.05300 D31 -0.00590 D32 0.02914 D33 0.00106 D34 -0.13719 D35 -0.10214 D36 -0.13022 D37 -0.15436 D38 -0.11932 D39 -0.14740 D40 0.16887 D41 -0.09137 D42 -0.02806 D43 0.20795 D44 -0.05229 D45 0.01101 D46 0.12834 D47 -0.13191 D48 -0.06860 D49 -0.05091 D50 0.11791 D51 0.02868 D52 -0.15251 D53 0.01631 D54 -0.07292 D55 -0.08543 D56 0.08339 D57 -0.00584 Cosine: 0.759 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07812 -0.07812 Cosine: 0.997 > 0.970 Length: 1.031 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.07630182 RMS(Int)= 0.03339285 Iteration 2 RMS(Cart)= 0.03193669 RMS(Int)= 0.00227015 Iteration 3 RMS(Cart)= 0.00227155 RMS(Int)= 0.00028422 Iteration 4 RMS(Cart)= 0.00000827 RMS(Int)= 0.00028416 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028416 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71237 -0.00767 -0.00016 -0.00738 -0.00726 2.70511 R2 2.67630 -0.00032 -0.00013 -0.00128 -0.00143 2.67487 R3 2.77842 0.00024 0.00037 0.00904 0.00941 2.78783 R4 1.91509 0.00087 -0.00010 -0.00289 -0.00299 1.91211 R5 1.91479 0.00117 -0.00013 -0.00389 -0.00402 1.91077 R6 2.78917 -0.00845 -0.00001 -0.00100 -0.00102 2.78816 R7 2.80103 -0.00796 0.00017 0.00343 0.00364 2.80467 R8 2.80184 -0.00479 -0.00013 -0.00936 -0.00978 2.79205 R9 2.89468 0.00226 -0.00006 0.00163 0.00158 2.89626 R10 2.07195 0.00039 0.00003 0.00188 0.00190 2.07385 R11 2.07584 0.00005 -0.00017 -0.00542 -0.00559 2.07024 R12 2.05689 0.00505 -0.00006 0.00002 -0.00004 2.05684 R13 2.08664 0.00092 -0.00002 -0.00109 -0.00111 2.08553 R14 2.87011 -0.00243 -0.00028 -0.01257 -0.01250 2.85762 R15 2.06540 -0.00017 -0.00002 0.00034 0.00032 2.06571 R16 2.07755 0.00234 0.00007 0.00365 0.00372 2.08127 R17 2.91746 -0.00409 -0.00054 -0.01382 -0.01472 2.90275 R18 2.06757 0.00013 0.00001 0.00088 0.00089 2.06847 R19 2.08129 0.00118 0.00002 0.00129 0.00131 2.08260 R20 2.06260 0.00363 -0.00008 0.00145 0.00137 2.06397 R21 2.09372 -0.00010 0.00007 0.00182 0.00189 2.09561 R22 2.06526 0.00302 -0.00001 0.00208 0.00207 2.06733 R23 2.09460 -0.00064 0.00007 -0.00030 -0.00024 2.09437 A1 1.91788 -0.00101 -0.00014 -0.01250 -0.01327 1.90461 A2 1.93959 0.00113 0.00037 0.01665 0.01689 1.95648 A3 1.95199 -0.00132 0.00017 0.00708 0.00713 1.95911 A4 1.87807 -0.00070 0.00015 0.00507 0.00499 1.88306 A5 1.97504 -0.00474 -0.00027 -0.01471 -0.01459 1.96046 A6 1.96001 -0.00137 -0.00013 0.00273 0.00271 1.96272 A7 1.92880 0.00557 -0.00061 -0.00960 -0.01109 1.91771 A8 1.93539 -0.00105 -0.00018 -0.00340 -0.00366 1.93173 A9 1.91825 0.00038 0.00072 0.02282 0.02356 1.94181 A10 1.97093 -0.00101 -0.00066 -0.01824 -0.01888 1.95204 A11 1.91217 0.00022 0.00020 0.00034 0.00046 1.91263 A12 1.87466 0.00159 0.00006 0.00386 0.00381 1.87847 A13 1.84973 -0.00004 -0.00011 -0.00560 -0.00562 1.84411 A14 1.94020 0.00439 -0.00003 0.00172 0.00169 1.94189 A15 1.87744 0.00007 0.00022 0.01567 0.01592 1.89336 A16 1.97549 -0.00313 -0.00014 -0.00996 -0.01009 1.96540 A17 1.90468 -0.00253 -0.00027 -0.01127 -0.01157 1.89311 A18 1.90257 0.00013 0.00018 0.00324 0.00341 1.90598 A19 1.86063 0.00086 0.00004 0.00034 0.00040 1.86104 A20 1.89573 0.00158 0.00046 0.01466 0.01509 1.91082 A21 1.87233 0.00041 -0.00004 0.00730 0.00743 1.87976 A22 1.90732 -0.00027 0.00010 0.00371 0.00371 1.91104 A23 2.00464 -0.00475 -0.00043 -0.02642 -0.02679 1.97785 A24 1.89449 0.00170 -0.00010 0.00150 0.00119 1.89568 A25 1.88777 0.00142 0.00003 0.00026 0.00016 1.88793 A26 1.98393 0.00068 -0.00011 -0.00978 -0.01120 1.97273 A27 1.85326 0.00019 0.00028 0.01670 0.01743 1.87069 A28 1.92129 -0.00046 -0.00001 -0.00198 -0.00170 1.91959 A29 1.90836 -0.00147 -0.00014 -0.00256 -0.00227 1.90609 A30 1.91423 0.00026 -0.00013 -0.00496 -0.00494 1.90929 A31 1.87912 0.00079 0.00014 0.00393 0.00393 1.88305 A32 1.92424 -0.00397 -0.00016 -0.00575 -0.00668 1.91756 A33 1.85469 0.00561 -0.00004 0.00666 0.00626 1.86095 A34 1.96537 -0.00077 0.00000 0.00019 0.00013 1.96550 A35 1.98012 -0.00418 -0.00064 -0.04179 -0.04224 1.93788 A36 1.87672 0.00298 0.00066 0.03411 0.03503 1.91175 A37 1.86374 0.00030 0.00016 0.00531 0.00580 1.86953 A38 2.00514 -0.00526 -0.00069 -0.02273 -0.02498 1.98016 A39 1.86976 0.00332 0.00004 0.00814 0.00842 1.87817 A40 1.91306 0.00386 0.00027 0.00578 0.00653 1.91959 A41 1.87983 -0.00102 -0.00007 -0.00841 -0.00800 1.87183 A42 1.93401 -0.00062 0.00019 0.00888 0.00943 1.94344 A43 1.85456 0.00014 0.00033 0.01053 0.01064 1.86520 D1 -1.14115 -0.00062 0.00094 0.01060 0.01172 -1.12943 D2 2.96557 0.00395 0.00120 0.02930 0.03054 2.99612 D3 0.92283 0.00218 0.00114 0.02300 0.02423 0.94705 D4 0.94331 0.00164 0.00080 0.04218 0.04275 0.98606 D5 3.04205 0.00035 0.00075 0.04452 0.04498 3.08703 D6 -1.21190 0.00115 0.00107 0.05734 0.05848 -1.15342 D7 2.21287 0.00056 -0.01063 -0.34214 -0.35284 1.86003 D8 0.09602 0.00072 -0.01123 -0.35556 -0.36692 -0.27090 D9 -1.96533 0.00115 -0.01115 -0.35225 -0.36337 -2.32871 D10 -1.97102 -0.00046 -0.01007 -0.31937 -0.32940 -2.30042 D11 2.19531 -0.00030 -0.01068 -0.33278 -0.34348 1.85184 D12 0.13396 0.00014 -0.01060 -0.32948 -0.33993 -0.20597 D13 -2.69829 0.00144 -0.00014 0.09483 0.09446 -2.60383 D14 -0.61402 0.00095 -0.00035 0.09184 0.09129 -0.52273 D15 1.43674 0.00025 -0.00024 0.09663 0.09615 1.53289 D16 1.38626 -0.00113 0.00103 0.11766 0.11891 1.50517 D17 -2.81265 -0.00162 0.00082 0.11467 0.11574 -2.69692 D18 -0.76190 -0.00233 0.00093 0.11946 0.12060 -0.64130 D19 -3.13608 -0.00099 -0.00056 -0.00822 -0.00889 3.13822 D20 0.99449 0.00289 0.00034 0.04192 0.04221 1.03671 D21 -1.04010 -0.00048 0.00017 0.03133 0.03127 -1.00884 D22 -0.92088 -0.00203 -0.00147 -0.02400 -0.02526 -0.94614 D23 -3.07349 0.00186 -0.00056 0.02613 0.02584 -3.04765 D24 1.17510 -0.00152 -0.00074 0.01554 0.01489 1.18999 D25 2.95156 0.00079 0.00219 0.05471 0.05675 3.00831 D26 -1.24438 -0.00141 0.00170 0.03581 0.03735 -1.20703 D27 0.76076 0.00249 0.00224 0.05548 0.05792 0.81868 D28 0.72805 0.00372 0.00316 0.07992 0.08273 0.81077 D29 2.81530 0.00153 0.00266 0.06102 0.06332 2.87862 D30 -1.46275 0.00542 0.00321 0.08068 0.08390 -1.37886 D31 3.11077 0.00036 -0.00111 -0.07110 -0.07222 3.03854 D32 1.04283 -0.00079 -0.00119 -0.08435 -0.08553 0.95730 D33 -0.98295 -0.00049 -0.00118 -0.08031 -0.08150 -1.06446 D34 -1.05199 0.00031 -0.00020 -0.04450 -0.04472 -1.09671 D35 -3.11993 -0.00085 -0.00028 -0.05775 -0.05803 3.10523 D36 1.13748 -0.00054 -0.00027 -0.05372 -0.05400 1.08348 D37 0.94964 0.00122 -0.00021 -0.04886 -0.04906 0.90058 D38 -1.11830 0.00007 -0.00029 -0.06210 -0.06237 -1.18067 D39 3.13911 0.00037 -0.00028 -0.05807 -0.05834 3.08077 D40 1.14604 -0.00049 -0.00049 -0.01973 -0.02039 1.12565 D41 -3.05943 0.00111 -0.00109 -0.04296 -0.04383 -3.10326 D42 -1.00260 0.00099 -0.00082 -0.03847 -0.03943 -1.04203 D43 -3.04107 -0.00193 -0.00049 -0.01702 -0.01773 -3.05881 D44 -0.96335 -0.00033 -0.00109 -0.04026 -0.04117 -1.00452 D45 1.09347 -0.00045 -0.00082 -0.03576 -0.03677 1.05671 D46 -0.92604 -0.00202 -0.00081 -0.03334 -0.03427 -0.96031 D47 1.15168 -0.00043 -0.00141 -0.05657 -0.05771 1.09397 D48 -3.07468 -0.00055 -0.00115 -0.05208 -0.05330 -3.12798 D49 -0.74968 -0.00108 -0.00307 -0.09484 -0.09763 -0.84730 D50 -2.83132 -0.00126 -0.00262 -0.08496 -0.08749 -2.91881 D51 1.43019 -0.00051 -0.00309 -0.09751 -0.10068 1.32952 D52 -2.81703 -0.00074 -0.00325 -0.10796 -0.11093 -2.92795 D53 1.38451 -0.00093 -0.00281 -0.09808 -0.10079 1.28373 D54 -0.63716 -0.00018 -0.00327 -0.11063 -0.11398 -0.75113 D55 1.40938 -0.00099 -0.00326 -0.10830 -0.11148 1.29791 D56 -0.67226 -0.00118 -0.00282 -0.09842 -0.10133 -0.77360 D57 -2.69393 -0.00042 -0.00328 -0.11097 -0.11453 -2.80846 Item Value Threshold Converged? Maximum Force 0.008455 0.000450 NO RMS Force 0.002389 0.000300 NO Maximum Displacement 0.443318 0.001800 NO RMS Displacement 0.089721 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.634438 0.000000 3 N 2.892645 3.777851 0.000000 4 C 5.321265 1.475258 2.483126 0.000000 5 C 4.243969 2.474327 1.475430 1.532634 0.000000 6 C 1.431485 6.147404 2.452541 4.879648 3.783340 7 C 1.415483 5.992420 2.519753 4.612170 3.832668 8 C 2.404109 4.853921 1.484165 3.745315 2.458318 9 C 2.462566 4.531941 1.477491 3.222695 2.454632 10 H 7.105006 1.011843 4.356551 2.079257 3.073776 11 H 7.313944 1.011134 4.424544 2.080475 3.236928 12 H 5.310764 2.134177 2.755638 1.097436 2.163558 13 H 5.394480 2.139921 2.637157 1.095526 2.136845 14 H 4.684709 2.661264 2.092778 2.142543 1.088435 15 H 4.484205 2.726911 2.155648 2.163260 1.103613 16 H 2.048339 6.996474 3.427540 5.810230 4.631245 17 H 2.077113 6.177371 2.641107 4.829935 4.028271 18 H 2.029075 6.654291 3.437393 5.331289 4.592260 19 H 2.069881 6.218055 2.891181 4.761775 4.259723 20 H 3.358861 4.760247 2.079232 3.809943 2.657032 21 H 2.657451 5.148010 2.167557 4.227869 2.743713 22 H 3.357314 4.297716 2.087550 2.969822 2.749808 23 H 2.887290 4.638975 2.128511 3.563859 2.619003 6 7 8 9 10 6 C 0.000000 7 C 2.319593 0.000000 8 C 1.512186 2.819582 0.000000 9 C 2.809648 1.536068 2.424223 0.000000 10 H 6.791622 6.338609 5.527989 4.834329 0.000000 11 H 6.702497 6.683685 5.454870 5.293371 1.635497 12 H 5.134161 4.350870 4.197070 2.978022 2.270849 13 H 4.765330 4.737477 3.795152 3.572153 2.889144 14 H 3.950081 4.557515 2.485803 3.341027 3.446628 15 H 4.295663 4.052444 2.980878 2.597026 3.023007 16 H 1.093129 3.254426 2.188722 3.846868 7.687319 17 H 1.101359 2.522840 2.136098 3.077220 6.861930 18 H 3.259113 1.094586 3.767075 2.159655 6.863555 19 H 2.622788 1.102064 3.318552 2.167564 6.605877 20 H 2.159890 3.811134 1.092206 3.347647 5.573814 21 H 2.153595 3.235428 1.108951 2.782719 5.732933 22 H 3.705254 2.133735 3.346108 1.093983 4.469293 23 H 3.415221 2.197145 2.837616 1.108291 4.800083 11 12 13 14 15 11 H 0.000000 12 H 2.746326 0.000000 13 H 2.276032 1.747454 0.000000 14 H 3.254500 3.051166 2.493297 0.000000 15 H 3.666827 2.503925 3.051224 1.757892 0.000000 16 H 7.523962 6.155857 5.668147 4.607059 5.107277 17 H 6.607231 5.046311 4.491255 4.236778 4.736269 18 H 7.409255 4.911195 5.580318 5.396164 4.599983 19 H 6.784051 4.450014 4.664089 4.979086 4.685988 20 H 5.206863 4.492112 3.678701 2.264933 3.373556 21 H 5.859623 4.675302 4.510123 2.691471 2.875638 22 H 5.005982 2.387759 3.307508 3.774790 2.924745 23 H 5.527116 3.317114 4.177463 3.482239 2.280520 16 17 18 19 20 16 H 0.000000 17 H 1.777301 0.000000 18 H 4.062098 3.542543 0.000000 19 H 3.555148 2.338414 1.775901 0.000000 20 H 2.531835 2.498046 4.810712 4.134746 0.000000 21 H 2.535932 3.058818 3.968821 3.993493 1.770773 22 H 4.783381 3.719578 2.545494 2.361164 4.131645 23 H 4.321568 3.939809 2.421368 3.080532 3.798614 21 22 23 21 H 0.000000 22 H 3.808605 0.000000 23 H 2.757428 1.768823 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.791959 0.147420 -0.192358 2 7 0 3.837538 -0.063289 -0.046964 3 7 0 0.065249 -0.171549 0.127042 4 6 0 2.488536 0.259409 0.455477 5 6 0 1.413483 -0.366797 -0.439561 6 6 0 -2.218028 -1.027082 0.390991 7 6 0 -2.001307 1.269940 0.151751 8 6 0 -0.858090 -1.280565 -0.219766 9 6 0 -0.531312 1.121042 -0.268309 10 1 0 4.282831 0.734646 -0.481522 11 1 0 4.448524 -0.399408 0.685233 12 1 0 2.333990 1.344442 0.511917 13 1 0 2.332267 -0.114880 1.473154 14 1 0 1.605507 -1.435655 -0.512773 15 1 0 1.507915 0.041712 -1.460426 16 1 0 -2.920692 -1.850682 0.239739 17 1 0 -2.094009 -0.876094 1.474880 18 1 0 -2.434503 2.138136 -0.354898 19 1 0 -2.055174 1.449934 1.237682 20 1 0 -0.412999 -2.194339 0.180016 21 1 0 -0.963672 -1.420929 -1.314719 22 1 0 0.031547 1.912959 0.234538 23 1 0 -0.405056 1.278976 -1.358000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2054025 0.7780057 0.6970955 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.4525822105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.752206056 A.U. after 12 cycles Convg = 0.4402D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007011906 RMS 0.001880932 Step number 16 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -2.51871 -0.00103 0.00229 0.00427 0.00653 Eigenvalues --- 0.01052 0.01424 0.02831 0.03117 0.03853 Eigenvalues --- 0.03993 0.04373 0.04811 0.05035 0.05315 Eigenvalues --- 0.05415 0.05510 0.05737 0.06094 0.06143 Eigenvalues --- 0.07609 0.08720 0.09061 0.09133 0.09462 Eigenvalues --- 0.10235 0.10783 0.11535 0.11704 0.12451 Eigenvalues --- 0.12759 0.13173 0.15294 0.16028 0.16652 Eigenvalues --- 0.17503 0.18362 0.20796 0.21972 0.24871 Eigenvalues --- 0.26262 0.26613 0.29340 0.31781 0.32588 Eigenvalues --- 0.33311 0.34204 0.34268 0.34295 0.34354 Eigenvalues --- 0.34396 0.34473 0.34493 0.34529 0.34561 Eigenvalues --- 0.34721 0.35085 0.36613 0.38135 0.39145 Eigenvalues --- 0.44014 0.44241 3.665721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.518711 Eigenvector: 1 R1 0.02465 R2 0.08602 R3 -0.14836 R4 -0.01633 R5 -0.00894 R6 0.03753 R7 0.16238 R8 -0.08192 R9 0.03492 R10 0.01478 R11 0.02186 R12 -0.01339 R13 0.04473 R14 -0.06038 R15 0.00474 R16 0.01892 R17 0.09074 R18 0.01480 R19 -0.00512 R20 0.04645 R21 -0.02746 R22 0.01591 R23 -0.07842 A1 -0.04614 A2 0.05235 A3 0.08446 A4 -0.04172 A5 -0.16311 A6 0.17430 A7 0.03792 A8 0.04530 A9 0.03454 A10 0.06796 A11 -0.08051 A12 -0.06509 A13 -0.01071 A14 -0.07616 A15 -0.00246 A16 0.07846 A17 -0.00911 A18 -0.01419 A19 0.02528 A20 -0.04178 A21 0.06282 A22 0.02283 A23 -0.12539 A24 0.09305 A25 -0.00847 A26 -0.04967 A27 0.06124 A28 0.01867 A29 -0.02385 A30 -0.01025 A31 0.00708 A32 -0.02707 A33 0.21263 A34 -0.11373 A35 -0.18571 A36 0.15478 A37 -0.04823 A38 0.04245 A39 0.10695 A40 -0.13543 A41 -0.05328 A42 0.05863 A43 -0.01756 D1 -0.20204 D2 -0.06225 D3 -0.10000 D4 0.07754 D5 0.05894 D6 0.11198 D7 -0.09423 D8 -0.04689 D9 -0.10053 D10 -0.04881 D11 -0.00148 D12 -0.05511 D13 -0.05249 D14 -0.11101 D15 -0.03448 D16 -0.11169 D17 -0.17022 D18 -0.09368 D19 -0.06798 D20 0.04381 D21 0.03271 D22 0.06854 D23 0.18033 D24 0.16923 D25 -0.19654 D26 -0.16622 D27 -0.19916 D28 -0.14145 D29 -0.11113 D30 -0.14406 D31 0.00241 D32 0.05694 D33 0.03955 D34 0.02144 D35 0.07598 D36 0.05859 D37 -0.06712 D38 -0.01259 D39 -0.02997 D40 0.08532 D41 0.21729 D42 0.14185 D43 0.05300 D44 0.18497 D45 0.10953 D46 0.02661 D47 0.15858 D48 0.08314 D49 0.06937 D50 -0.05296 D51 -0.03208 D52 0.04014 D53 -0.08219 D54 -0.06131 D55 0.05143 D56 -0.07090 D57 -0.05002 Eigenvalue 2 out of range, new value = 0.001026 Eigenvector: 1 R1 0.00452 R2 -0.00936 R3 -0.00275 R4 -0.00195 R5 -0.00101 R6 0.00582 R7 0.01768 R8 0.01336 R9 -0.01138 R10 -0.00468 R11 0.00724 R12 -0.00884 R13 -0.00402 R14 -0.01786 R15 -0.00305 R16 -0.00036 R17 0.00009 R18 -0.00111 R19 -0.00307 R20 -0.01155 R21 0.00499 R22 -0.00541 R23 0.00345 A1 -0.00756 A2 -0.01537 A3 -0.00458 A4 0.00223 A5 0.00786 A6 -0.01510 A7 -0.00469 A8 -0.00899 A9 -0.04239 A10 0.04816 A11 0.00219 A12 -0.00242 A13 0.00498 A14 -0.02372 A15 -0.00896 A16 0.01507 A17 0.01359 A18 -0.00326 A19 0.00886 A20 -0.00669 A21 0.00492 A22 0.00306 A23 0.01230 A24 -0.00961 A25 -0.00390 A26 0.01960 A27 0.00961 A28 -0.00583 A29 -0.01538 A30 -0.00827 A31 -0.00030 A32 -0.00426 A33 -0.02695 A34 0.01979 A35 0.00657 A36 0.00765 A37 -0.00335 A38 0.02506 A39 -0.02594 A40 -0.00583 A41 -0.01188 A42 0.01323 A43 0.00241 D1 -0.03092 D2 -0.04503 D3 -0.04482 D4 -0.03618 D5 -0.03694 D6 -0.03497 D7 0.35479 D8 0.38749 D9 0.37775 D10 0.34313 D11 0.37583 D12 0.36609 D13 -0.04691 D14 -0.05011 D15 -0.03594 D16 -0.03498 D17 -0.03819 D18 -0.02402 D19 0.03001 D20 0.04051 D21 0.05046 D22 0.01243 D23 0.02293 D24 0.03288 D25 -0.07772 D26 -0.09481 D27 -0.10957 D28 -0.07317 D29 -0.09026 D30 -0.10503 D31 0.00759 D32 0.02425 D33 0.00801 D34 -0.05043 D35 -0.03378 D36 -0.05001 D37 -0.04474 D38 -0.02808 D39 -0.04431 D40 0.04955 D41 0.01767 D42 0.02232 D43 0.05924 D44 0.02736 D45 0.03201 D46 0.05551 D47 0.02363 D48 0.02828 D49 0.07953 D50 0.10478 D51 0.10175 D52 0.06543 D53 0.09068 D54 0.08765 D55 0.07956 D56 0.10481 D57 0.10177 Cosine: 0.897 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.17119 -1.17119 Cosine: 0.897 > 0.500 Length: 1.659 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.169 Iteration 1 RMS(Cart)= 0.06213884 RMS(Int)= 0.03666659 Iteration 2 RMS(Cart)= 0.03376194 RMS(Int)= 0.00255184 Iteration 3 RMS(Cart)= 0.00257534 RMS(Int)= 0.00031716 Iteration 4 RMS(Cart)= 0.00001133 RMS(Int)= 0.00031705 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031705 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70511 -0.00534 -0.00143 -0.00294 -0.00413 2.70099 R2 2.67487 0.00066 -0.00028 0.01324 0.01288 2.68775 R3 2.78783 -0.00423 0.00186 -0.00208 -0.00022 2.78761 R4 1.91211 0.00220 -0.00059 0.00395 0.00336 1.91547 R5 1.91077 0.00259 -0.00079 0.00326 0.00247 1.91324 R6 2.78816 -0.00659 -0.00020 -0.00690 -0.00710 2.78106 R7 2.80467 -0.00701 0.00072 -0.02413 -0.02333 2.78134 R8 2.79205 -0.00238 -0.00193 -0.01298 -0.01514 2.77691 R9 2.89626 0.00164 0.00031 0.01419 0.01450 2.91076 R10 2.07385 0.00195 0.00038 0.00551 0.00589 2.07974 R11 2.07024 0.00013 -0.00110 -0.00655 -0.00765 2.06259 R12 2.05684 0.00429 -0.00001 0.01145 0.01144 2.06828 R13 2.08553 0.00133 -0.00022 0.00563 0.00541 2.09094 R14 2.85762 0.00209 -0.00247 0.02754 0.02518 2.88279 R15 2.06571 0.00021 0.00006 0.00394 0.00400 2.06972 R16 2.08127 0.00095 0.00073 -0.00099 -0.00026 2.08101 R17 2.90275 -0.00158 -0.00291 0.00762 0.00460 2.90735 R18 2.06847 -0.00002 0.00018 0.00109 0.00126 2.06973 R19 2.08260 0.00075 0.00026 0.00339 0.00364 2.08624 R20 2.06397 0.00342 0.00027 0.01486 0.01513 2.07910 R21 2.09561 -0.00144 0.00037 -0.00739 -0.00702 2.08859 R22 2.06733 0.00273 0.00041 0.00642 0.00683 2.07416 R23 2.09437 -0.00064 -0.00005 -0.00484 -0.00489 2.08948 A1 1.90461 -0.00048 -0.00262 0.01477 0.01097 1.91558 A2 1.95648 -0.00121 0.00333 0.01151 0.01478 1.97126 A3 1.95911 -0.00221 0.00141 0.00223 0.00357 1.96268 A4 1.88306 0.00041 0.00099 -0.00551 -0.00463 1.87843 A5 1.96046 -0.00228 -0.00288 -0.00421 -0.00715 1.95331 A6 1.96272 -0.00182 0.00054 0.01939 0.02036 1.98308 A7 1.91771 0.00396 -0.00219 0.01476 0.01166 1.92938 A8 1.93173 0.00006 -0.00072 0.01350 0.01219 1.94391 A9 1.94181 0.00073 0.00465 0.04319 0.04774 1.98955 A10 1.95204 -0.00239 -0.00373 -0.05224 -0.05567 1.89638 A11 1.91263 -0.00034 0.00009 -0.00416 -0.00499 1.90764 A12 1.87847 0.00147 0.00075 0.00154 0.00205 1.88052 A13 1.84411 0.00053 -0.00111 -0.00362 -0.00414 1.83997 A14 1.94189 0.00300 0.00033 0.02902 0.02930 1.97119 A15 1.89336 0.00017 0.00314 0.00597 0.00914 1.90250 A16 1.96540 -0.00270 -0.00199 -0.01567 -0.01775 1.94765 A17 1.89311 -0.00163 -0.00228 -0.01232 -0.01480 1.87831 A18 1.90598 0.00055 0.00067 0.00246 0.00318 1.90916 A19 1.86104 0.00049 0.00008 -0.01135 -0.01130 1.84974 A20 1.91082 0.00105 0.00298 0.00168 0.00423 1.91506 A21 1.87976 -0.00048 0.00147 -0.00813 -0.00648 1.87327 A22 1.91104 -0.00035 0.00073 -0.00543 -0.00470 1.90634 A23 1.97785 -0.00181 -0.00529 -0.00604 -0.01115 1.96670 A24 1.89568 0.00066 0.00023 0.01280 0.01301 1.90869 A25 1.88793 0.00094 0.00003 0.00481 0.00481 1.89274 A26 1.97273 0.00058 -0.00221 -0.01972 -0.02271 1.95002 A27 1.87069 -0.00087 0.00344 -0.01973 -0.01571 1.85498 A28 1.91959 -0.00035 -0.00034 0.00829 0.00810 1.92769 A29 1.90609 -0.00002 -0.00045 0.02063 0.02022 1.92631 A30 1.90929 0.00021 -0.00097 0.01246 0.01156 1.92086 A31 1.88305 0.00043 0.00078 -0.00169 -0.00121 1.88184 A32 1.91756 -0.00182 -0.00132 0.00865 0.00660 1.92417 A33 1.86095 0.00363 0.00124 0.03294 0.03418 1.89513 A34 1.96550 -0.00074 0.00003 -0.02546 -0.02543 1.94006 A35 1.93788 -0.00151 -0.00834 0.00685 -0.00160 1.93627 A36 1.91175 0.00011 0.00692 -0.02332 -0.01661 1.89514 A37 1.86953 0.00041 0.00114 0.00185 0.00320 1.87274 A38 1.98016 -0.00343 -0.00493 -0.01890 -0.02521 1.95495 A39 1.87817 0.00214 0.00166 0.02953 0.03177 1.90994 A40 1.91959 0.00323 0.00129 0.00411 0.00498 1.92457 A41 1.87183 0.00016 -0.00158 0.01716 0.01604 1.88787 A42 1.94344 -0.00172 0.00186 -0.02080 -0.01870 1.92474 A43 1.86520 -0.00015 0.00210 -0.00826 -0.00636 1.85884 D1 -1.12943 0.00092 0.00231 0.02934 0.03188 -1.09755 D2 2.99612 0.00280 0.00603 0.04089 0.04704 3.04316 D3 0.94705 0.00215 0.00478 0.04269 0.04748 0.99453 D4 0.98606 0.00118 0.00844 0.02878 0.03696 1.02302 D5 3.08703 0.00092 0.00888 0.02919 0.03820 3.12523 D6 -1.15342 0.00076 0.01155 0.02042 0.03212 -1.12130 D7 1.86003 0.00067 -0.06966 -0.27657 -0.34599 1.51405 D8 -0.27090 0.00056 -0.07244 -0.31044 -0.38353 -0.65444 D9 -2.32871 0.00097 -0.07174 -0.30029 -0.37170 -2.70040 D10 -2.30042 -0.00130 -0.06503 -0.27371 -0.33845 -2.63887 D11 1.85184 -0.00141 -0.06781 -0.30759 -0.37600 1.47584 D12 -0.20597 -0.00099 -0.06711 -0.29744 -0.36416 -0.57013 D13 -2.60383 0.00068 0.01865 0.03283 0.05103 -2.55280 D14 -0.52273 0.00059 0.01802 0.03890 0.05675 -0.46598 D15 1.53289 -0.00031 0.01898 0.01937 0.03814 1.57103 D16 1.50517 -0.00141 0.02348 0.00122 0.02480 1.52997 D17 -2.69692 -0.00150 0.02285 0.00728 0.03052 -2.66640 D18 -0.64130 -0.00239 0.02381 -0.01224 0.01191 -0.62939 D19 3.13822 0.00067 -0.00175 -0.03202 -0.03346 3.10476 D20 1.03671 0.00134 0.00833 -0.06465 -0.05651 0.98020 D21 -1.00884 -0.00101 0.00617 -0.07338 -0.06712 -1.07596 D22 -0.94614 -0.00036 -0.00499 0.00167 -0.00285 -0.94899 D23 -3.04765 0.00031 0.00510 -0.03096 -0.02590 -3.07355 D24 1.18999 -0.00204 0.00294 -0.03969 -0.03651 1.15348 D25 3.00831 0.00082 0.01120 0.06863 0.08006 3.08837 D26 -1.20703 0.00040 0.00737 0.09833 0.10570 -1.10132 D27 0.81868 0.00314 0.01144 0.10724 0.11913 0.93781 D28 0.81077 0.00211 0.01633 0.04830 0.06458 0.87535 D29 2.87862 0.00169 0.01250 0.07800 0.09023 2.96885 D30 -1.37886 0.00442 0.01656 0.08691 0.10366 -1.27520 D31 3.03854 0.00006 -0.01426 0.01895 0.00461 3.04315 D32 0.95730 -0.00092 -0.01689 0.00197 -0.01484 0.94245 D33 -1.06446 -0.00091 -0.01609 0.02089 0.00485 -1.05960 D34 -1.09671 0.00079 -0.00883 0.07965 0.07067 -1.02604 D35 3.10523 -0.00019 -0.01146 0.06267 0.05121 -3.12674 D36 1.08348 -0.00018 -0.01066 0.08159 0.07091 1.15438 D37 0.90058 0.00202 -0.00969 0.07409 0.06435 0.96493 D38 -1.18067 0.00104 -0.01231 0.05711 0.04490 -1.13577 D39 3.08077 0.00105 -0.01152 0.07603 0.06459 -3.13783 D40 1.12565 -0.00156 -0.00403 -0.05424 -0.05845 1.06720 D41 -3.10326 0.00086 -0.00865 -0.00406 -0.01275 -3.11601 D42 -1.04203 0.00052 -0.00778 -0.01220 -0.02003 -1.06206 D43 -3.05881 -0.00263 -0.00350 -0.06740 -0.07103 -3.12984 D44 -1.00452 -0.00021 -0.00813 -0.01722 -0.02533 -1.02986 D45 1.05671 -0.00054 -0.00726 -0.02536 -0.03261 1.02409 D46 -0.96031 -0.00214 -0.00677 -0.05629 -0.06314 -1.02345 D47 1.09397 0.00028 -0.01139 -0.00611 -0.01744 1.07653 D48 -3.12798 -0.00006 -0.01052 -0.01425 -0.02472 3.13048 D49 -0.84730 -0.00042 -0.01927 -0.05283 -0.07179 -0.91910 D50 -2.91881 -0.00115 -0.01727 -0.08968 -0.10663 -3.02544 D51 1.32952 -0.00014 -0.01988 -0.07862 -0.09816 1.23136 D52 -2.92795 0.00031 -0.02190 -0.02949 -0.05114 -2.97909 D53 1.28373 -0.00042 -0.01990 -0.06633 -0.08598 1.19775 D54 -0.75113 0.00060 -0.02250 -0.05527 -0.07750 -0.82863 D55 1.29791 -0.00032 -0.02201 -0.04669 -0.06880 1.22911 D56 -0.77360 -0.00105 -0.02001 -0.08354 -0.10364 -0.87724 D57 -2.80846 -0.00003 -0.02261 -0.07248 -0.09516 -2.90362 Item Value Threshold Converged? Maximum Force 0.007012 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.417545 0.001800 NO RMS Displacement 0.084779 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.654110 0.000000 3 N 2.874084 3.802667 0.000000 4 C 5.337709 1.475142 2.511077 0.000000 5 C 4.243758 2.491005 1.471673 1.540310 0.000000 6 C 1.429301 6.158970 2.459154 4.896877 3.783619 7 C 1.422299 6.011865 2.494180 4.625608 3.826353 8 C 2.416993 4.842295 1.471821 3.737624 2.439067 9 C 2.451539 4.582642 1.469479 3.278589 2.461363 10 H 7.028443 1.013620 4.283335 2.090285 2.947917 11 H 7.389678 1.012442 4.527150 2.083727 3.340251 12 H 5.311653 2.169685 2.756014 1.100551 2.168948 13 H 5.433880 2.096991 2.701617 1.091478 2.142133 14 H 4.682774 2.663708 2.100670 2.142673 1.094489 15 H 4.501927 2.748283 2.142097 2.174470 1.106476 16 H 2.043309 6.996812 3.428788 5.821622 4.620928 17 H 2.071754 6.216394 2.693048 4.879108 4.056881 18 H 2.023869 6.719569 3.431366 5.381757 4.623430 19 H 2.082997 6.184536 2.841647 4.724790 4.209340 20 H 3.375720 4.737369 2.099715 3.799487 2.644058 21 H 2.665481 5.144318 2.135902 4.223049 2.728831 22 H 3.371262 4.336031 2.106481 3.029575 2.739349 23 H 2.811210 4.781816 2.123147 3.702078 2.683996 6 7 8 9 10 6 C 0.000000 7 C 2.332389 0.000000 8 C 1.525509 2.825204 0.000000 9 C 2.823998 1.538501 2.417370 0.000000 10 H 6.705692 6.302824 5.383533 4.802724 0.000000 11 H 6.823031 6.705620 5.574418 5.347991 1.635224 12 H 5.133131 4.345891 4.177992 3.028617 2.401088 13 H 4.803086 4.783285 3.798732 3.673290 2.934662 14 H 3.943164 4.553068 2.462306 3.347057 3.277379 15 H 4.305351 4.066124 2.969821 2.592506 2.831184 16 H 1.095248 3.266719 2.194406 3.842466 7.567169 17 H 1.101223 2.553641 2.157232 3.150024 6.853907 18 H 3.261583 1.095254 3.787880 2.177062 6.877104 19 H 2.630475 1.103993 3.296580 2.179632 6.569132 20 H 2.176543 3.824485 1.100214 3.363208 5.423236 21 H 2.150200 3.234615 1.105237 2.738839 5.542752 22 H 3.767856 2.150515 3.362950 1.097598 4.463476 23 H 3.356066 2.183760 2.784766 1.105705 4.822927 11 12 13 14 15 11 H 0.000000 12 H 2.653505 0.000000 13 H 2.281245 1.743974 0.000000 14 H 3.436686 3.054608 2.472580 0.000000 15 H 3.732011 2.539739 3.059229 1.757579 0.000000 16 H 7.665059 6.151602 5.702936 4.587991 5.095991 17 H 6.746353 5.071545 4.564319 4.251086 4.775152 18 H 7.442742 4.950434 5.654589 5.426486 4.660843 19 H 6.741983 4.386723 4.663249 4.930242 4.661539 20 H 5.365640 4.471270 3.668447 2.237520 3.363372 21 H 5.988747 4.668074 4.510856 2.676612 2.864006 22 H 5.007398 2.431786 3.459889 3.779162 2.861125 23 H 5.663895 3.490238 4.328721 3.516177 2.351193 16 17 18 19 20 16 H 0.000000 17 H 1.781995 0.000000 18 H 4.055641 3.552018 0.000000 19 H 3.583280 2.362221 1.777218 0.000000 20 H 2.547223 2.517541 4.836756 4.116191 0.000000 21 H 2.511657 3.063282 3.991426 3.971742 1.776296 22 H 4.831241 3.868991 2.545141 2.425880 4.180666 23 H 4.219055 3.948084 2.448283 3.087613 3.771743 21 22 23 21 H 0.000000 22 H 3.765584 0.000000 23 H 2.652501 1.765453 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.795762 0.140115 -0.161051 2 7 0 3.853035 -0.082815 -0.016211 3 7 0 0.052549 -0.144390 0.096896 4 6 0 2.502955 0.255519 0.472521 5 6 0 1.411157 -0.348320 -0.430757 6 6 0 -2.216738 -1.046906 0.385406 7 6 0 -2.001719 1.267183 0.188441 8 6 0 -0.836094 -1.273308 -0.222657 9 6 0 -0.556831 1.125871 -0.320789 10 1 0 4.197979 0.571659 -0.709106 11 1 0 4.535066 -0.126251 0.730773 12 1 0 2.325485 1.335812 0.585136 13 1 0 2.377941 -0.164918 1.471985 14 1 0 1.604658 -1.422541 -0.511464 15 1 0 1.515507 0.057812 -1.454699 16 1 0 -2.908489 -1.871155 0.181293 17 1 0 -2.121034 -0.934469 1.476685 18 1 0 -2.484238 2.136882 -0.270230 19 1 0 -2.004737 1.416861 1.282236 20 1 0 -0.382301 -2.197443 0.165307 21 1 0 -0.948245 -1.395815 -1.315343 22 1 0 0.030602 1.961909 0.080066 23 1 0 -0.527571 1.220942 -1.422011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1869118 0.7734025 0.6945084 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.7940461498 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.755268735 A.U. after 12 cycles Convg = 0.5260D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009156713 RMS 0.001925060 Step number 17 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.43D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -2.49557 0.00080 0.00242 0.00437 0.00673 Eigenvalues --- 0.01101 0.01557 0.03109 0.03663 0.03883 Eigenvalues --- 0.04159 0.04620 0.04894 0.05211 0.05366 Eigenvalues --- 0.05447 0.05599 0.05779 0.06107 0.06315 Eigenvalues --- 0.07609 0.08687 0.09058 0.09323 0.09528 Eigenvalues --- 0.10633 0.10841 0.11575 0.12121 0.12793 Eigenvalues --- 0.13105 0.13511 0.15690 0.16112 0.16698 Eigenvalues --- 0.17501 0.18470 0.21988 0.23258 0.25386 Eigenvalues --- 0.26356 0.27471 0.29441 0.31827 0.32780 Eigenvalues --- 0.33575 0.34216 0.34291 0.34309 0.34357 Eigenvalues --- 0.34432 0.34474 0.34503 0.34535 0.34571 Eigenvalues --- 0.34849 0.35140 0.37128 0.38456 0.42410 Eigenvalues --- 0.44020 0.44839 3.680711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.495575 Eigenvector: 1 R1 0.02252 R2 0.08569 R3 -0.14998 R4 -0.01637 R5 -0.00901 R6 0.03752 R7 0.16414 R8 -0.08120 R9 0.03417 R10 0.01494 R11 0.02236 R12 -0.01398 R13 0.04481 R14 -0.06064 R15 0.00456 R16 0.01901 R17 0.09130 R18 0.01478 R19 -0.00538 R20 0.04581 R21 -0.02713 R22 0.01564 R23 -0.07840 A1 -0.04360 A2 0.05127 A3 0.08339 A4 -0.04250 A5 -0.16642 A6 0.17582 A7 0.03809 A8 0.04389 A9 0.03551 A10 0.06963 A11 -0.08123 A12 -0.06403 A13 -0.01101 A14 -0.07727 A15 -0.00171 A16 0.07942 A17 -0.00736 A18 -0.01480 A19 0.02532 A20 -0.03779 A21 0.06189 A22 0.02033 A23 -0.12616 A24 0.09145 A25 -0.00726 A26 -0.04952 A27 0.06022 A28 0.01952 A29 -0.02436 A30 -0.00961 A31 0.00761 A32 -0.02311 A33 0.21451 A34 -0.11473 A35 -0.18843 A36 0.15361 A37 -0.04740 A38 0.04538 A39 0.10451 A40 -0.13506 A41 -0.05723 A42 0.05879 A43 -0.01685 D1 -0.20078 D2 -0.06282 D3 -0.09934 D4 0.07904 D5 0.05912 D6 0.11216 D7 -0.09335 D8 -0.04723 D9 -0.10201 D10 -0.04767 D11 -0.00156 D12 -0.05633 D13 -0.05354 D14 -0.11312 D15 -0.03674 D16 -0.11017 D17 -0.16975 D18 -0.09336 D19 -0.06612 D20 0.04333 D21 0.03634 D22 0.06810 D23 0.17755 D24 0.17055 D25 -0.19174 D26 -0.16447 D27 -0.20166 D28 -0.13830 D29 -0.11103 D30 -0.14821 D31 0.00368 D32 0.05839 D33 0.04008 D34 0.02084 D35 0.07555 D36 0.05724 D37 -0.06699 D38 -0.01228 D39 -0.03058 D40 0.08410 D41 0.21500 D42 0.14138 D43 0.05460 D44 0.18550 D45 0.11188 D46 0.02608 D47 0.15698 D48 0.08336 D49 0.06594 D50 -0.05432 D51 -0.03351 D52 0.03790 D53 -0.08236 D54 -0.06155 D55 0.04966 D56 -0.07060 D57 -0.04979 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.33682 -0.33682 Cosine: 0.953 > 0.500 Length: 1.072 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.07364584 RMS(Int)= 0.03893555 Iteration 2 RMS(Cart)= 0.03711700 RMS(Int)= 0.00305537 Iteration 3 RMS(Cart)= 0.00307042 RMS(Int)= 0.00037890 Iteration 4 RMS(Cart)= 0.00001560 RMS(Int)= 0.00037872 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037872 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70099 -0.00391 -0.00054 -0.00361 -0.00370 2.69729 R2 2.68775 -0.00270 0.00168 -0.00155 0.00031 2.68806 R3 2.78761 -0.00916 -0.00003 0.00098 0.00095 2.78856 R4 1.91547 0.00183 0.00044 -0.00057 -0.00013 1.91534 R5 1.91324 0.00181 0.00032 -0.00178 -0.00146 1.91178 R6 2.78106 -0.00647 -0.00093 -0.00364 -0.00457 2.77649 R7 2.78134 -0.00236 -0.00305 -0.00174 -0.00495 2.77639 R8 2.77691 -0.00288 -0.00198 -0.00611 -0.00854 2.76837 R9 2.91076 -0.00402 0.00190 -0.00497 -0.00308 2.90769 R10 2.07974 0.00215 0.00077 0.00272 0.00349 2.08323 R11 2.06259 0.00254 -0.00100 -0.00324 -0.00424 2.05835 R12 2.06828 0.00005 0.00150 -0.00157 -0.00007 2.06821 R13 2.09094 0.00061 0.00071 0.00168 0.00238 2.09332 R14 2.88279 -0.00299 0.00329 -0.00222 0.00130 2.88409 R15 2.06972 -0.00114 0.00052 -0.00088 -0.00035 2.06936 R16 2.08101 0.00085 -0.00003 0.00098 0.00095 2.08196 R17 2.90735 -0.00502 0.00060 -0.01646 -0.01607 2.89127 R18 2.06973 -0.00057 0.00016 -0.00015 0.00002 2.06975 R19 2.08624 -0.00085 0.00048 -0.00033 0.00014 2.08639 R20 2.07910 -0.00238 0.00198 -0.00323 -0.00125 2.07785 R21 2.08859 0.00164 -0.00092 0.00231 0.00139 2.08999 R22 2.07416 0.00008 0.00089 -0.00120 -0.00030 2.07386 R23 2.08948 0.00170 -0.00064 0.00358 0.00294 2.09242 A1 1.91558 -0.00147 0.00143 0.00423 0.00464 1.92021 A2 1.97126 -0.00360 0.00193 -0.00149 0.00043 1.97169 A3 1.96268 -0.00417 0.00047 -0.00811 -0.00766 1.95503 A4 1.87843 0.00234 -0.00061 -0.00029 -0.00092 1.87751 A5 1.95331 0.00173 -0.00093 0.00361 0.00318 1.95649 A6 1.98308 -0.00349 0.00266 -0.00523 -0.00190 1.98118 A7 1.92938 0.00132 0.00152 -0.02074 -0.02071 1.90867 A8 1.94391 -0.00424 0.00159 -0.01043 -0.00910 1.93482 A9 1.98955 0.00009 0.00624 0.02053 0.02683 2.01638 A10 1.89638 0.00093 -0.00728 -0.02421 -0.03147 1.86491 A11 1.90764 0.00198 -0.00065 0.00601 0.00514 1.91279 A12 1.88052 0.00130 0.00027 0.00388 0.00377 1.88429 A13 1.83997 0.00028 -0.00054 0.00390 0.00361 1.84358 A14 1.97119 -0.00352 0.00383 -0.00105 0.00277 1.97396 A15 1.90250 0.00106 0.00120 0.00349 0.00469 1.90719 A16 1.94765 0.00038 -0.00232 -0.00212 -0.00446 1.94319 A17 1.87831 0.00106 -0.00193 -0.00606 -0.00801 1.87030 A18 1.90916 0.00140 0.00042 0.00530 0.00573 1.91488 A19 1.84974 -0.00014 -0.00148 0.00035 -0.00112 1.84862 A20 1.91506 0.00109 0.00055 0.01081 0.01084 1.92589 A21 1.87327 -0.00043 -0.00085 -0.00527 -0.00582 1.86746 A22 1.90634 0.00066 -0.00061 0.00444 0.00384 1.91018 A23 1.96670 -0.00185 -0.00146 -0.01015 -0.01142 1.95528 A24 1.90869 -0.00037 0.00170 -0.00205 -0.00034 1.90834 A25 1.89274 0.00097 0.00063 0.00252 0.00309 1.89583 A26 1.95002 0.00226 -0.00297 -0.00555 -0.00964 1.94037 A27 1.85498 0.00023 -0.00205 0.00321 0.00172 1.85671 A28 1.92769 -0.00121 0.00106 0.00022 0.00146 1.92914 A29 1.92631 -0.00153 0.00264 0.00028 0.00327 1.92958 A30 1.92086 -0.00112 0.00151 -0.00266 -0.00102 1.91984 A31 1.88184 0.00139 -0.00016 0.00510 0.00480 1.88664 A32 1.92417 -0.00201 0.00086 -0.00779 -0.00799 1.91617 A33 1.89513 0.00112 0.00447 0.00055 0.00536 1.90049 A34 1.94006 0.00163 -0.00333 0.00523 0.00211 1.94217 A35 1.93627 -0.00059 -0.00021 -0.00848 -0.00828 1.92799 A36 1.89514 -0.00024 -0.00217 0.00602 0.00394 1.89908 A37 1.87274 0.00018 0.00042 0.00473 0.00503 1.87777 A38 1.95495 -0.00226 -0.00330 -0.02512 -0.03043 1.92452 A39 1.90994 -0.00034 0.00415 -0.00016 0.00473 1.91468 A40 1.92457 0.00281 0.00065 0.01277 0.01359 1.93816 A41 1.88787 0.00070 0.00210 0.00647 0.00922 1.89709 A42 1.92474 -0.00132 -0.00244 -0.00094 -0.00291 1.92183 A43 1.85884 0.00051 -0.00083 0.00859 0.00742 1.86626 D1 -1.09755 0.00031 0.00417 0.04211 0.04640 -1.05115 D2 3.04316 0.00218 0.00615 0.05131 0.05752 3.10069 D3 0.99453 0.00092 0.00621 0.04889 0.05506 1.04960 D4 1.02302 0.00009 0.00483 0.00288 0.00736 1.03038 D5 3.12523 -0.00034 0.00499 0.00207 0.00692 3.13214 D6 -1.12130 0.00081 0.00420 0.01003 0.01435 -1.10696 D7 1.51405 0.00080 -0.04524 -0.30891 -0.35422 1.15982 D8 -0.65444 0.00149 -0.05014 -0.32453 -0.37488 -1.02932 D9 -2.70040 0.00046 -0.04860 -0.32559 -0.37392 -3.07432 D10 -2.63887 -0.00198 -0.04425 -0.31656 -0.36088 -2.99975 D11 1.47584 -0.00129 -0.04916 -0.33219 -0.38154 1.09429 D12 -0.57013 -0.00233 -0.04761 -0.33325 -0.38058 -0.95071 D13 -2.55280 -0.00061 0.00667 -0.05840 -0.05220 -2.60499 D14 -0.46598 -0.00079 0.00742 -0.06431 -0.05732 -0.52330 D15 1.57103 -0.00008 0.00499 -0.06298 -0.05843 1.51260 D16 1.52997 -0.00100 0.00324 -0.02888 -0.02522 1.50475 D17 -2.66640 -0.00118 0.00399 -0.03479 -0.03034 -2.69674 D18 -0.62939 -0.00048 0.00156 -0.03346 -0.03144 -0.66083 D19 3.10476 0.00098 -0.00437 -0.03030 -0.03449 3.07027 D20 0.98020 0.00226 -0.00739 -0.01532 -0.02274 0.95746 D21 -1.07596 0.00040 -0.00878 -0.02449 -0.03349 -1.10944 D22 -0.94899 -0.00125 -0.00037 -0.05100 -0.05081 -0.99980 D23 -3.07355 0.00002 -0.00339 -0.03602 -0.03906 -3.11261 D24 1.15348 -0.00183 -0.00477 -0.04519 -0.04980 1.10368 D25 3.08837 0.00168 0.01047 0.07641 0.08679 -3.10802 D26 -1.10132 0.00089 0.01382 0.06834 0.08213 -1.01919 D27 0.93781 0.00295 0.01558 0.08611 0.10219 1.04000 D28 0.87535 0.00103 0.00844 0.09283 0.10078 0.97613 D29 2.96885 0.00023 0.01180 0.08476 0.09611 3.06496 D30 -1.27520 0.00229 0.01355 0.10253 0.11617 -1.15903 D31 3.04315 0.00089 0.00060 0.00520 0.00579 3.04894 D32 0.94245 0.00102 -0.00194 0.00560 0.00366 0.94612 D33 -1.05960 -0.00010 0.00063 0.00571 0.00636 -1.05325 D34 -1.02604 -0.00061 0.00924 0.02878 0.03797 -0.98807 D35 -3.12674 -0.00048 0.00670 0.02917 0.03584 -3.09090 D36 1.15438 -0.00160 0.00927 0.02928 0.03854 1.19292 D37 0.96493 0.00141 0.00841 0.03845 0.04687 1.01180 D38 -1.13577 0.00154 0.00587 0.03885 0.04474 -1.09102 D39 -3.13783 0.00042 0.00844 0.03896 0.04744 -3.09039 D40 1.06720 0.00068 -0.00764 -0.01645 -0.02443 1.04277 D41 -3.11601 0.00036 -0.00167 -0.02642 -0.02825 3.13893 D42 -1.06206 0.00009 -0.00262 -0.02192 -0.02455 -1.08661 D43 -3.12984 -0.00032 -0.00929 -0.02231 -0.03185 3.12150 D44 -1.02986 -0.00064 -0.00331 -0.03228 -0.03567 -1.06553 D45 1.02409 -0.00091 -0.00426 -0.02778 -0.03197 0.99212 D46 -1.02345 -0.00057 -0.00826 -0.02722 -0.03563 -1.05908 D47 1.07653 -0.00088 -0.00228 -0.03719 -0.03945 1.03709 D48 3.13048 -0.00116 -0.00323 -0.03268 -0.03575 3.09473 D49 -0.91910 -0.00042 -0.00939 -0.07210 -0.08102 -1.00012 D50 -3.02544 0.00094 -0.01394 -0.06059 -0.07412 -3.09956 D51 1.23136 0.00064 -0.01283 -0.07406 -0.08673 1.14463 D52 -2.97909 -0.00114 -0.00669 -0.07277 -0.07918 -3.05827 D53 1.19775 0.00022 -0.01124 -0.06126 -0.07228 1.12548 D54 -0.82863 -0.00008 -0.01013 -0.07474 -0.08489 -0.91352 D55 1.22911 -0.00121 -0.00899 -0.07758 -0.08652 1.14259 D56 -0.87724 0.00016 -0.01355 -0.06606 -0.07961 -0.95685 D57 -2.90362 -0.00014 -0.01244 -0.07954 -0.09223 -2.99585 Item Value Threshold Converged? Maximum Force 0.009157 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.622899 0.001800 NO RMS Displacement 0.099403 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.635336 0.000000 3 N 2.861391 3.796227 0.000000 4 C 5.309691 1.475645 2.510007 0.000000 5 C 4.247153 2.482309 1.469256 1.538682 0.000000 6 C 1.427344 6.149685 2.450730 4.891132 3.776255 7 C 1.422460 5.947286 2.457601 4.552147 3.795062 8 C 2.425153 4.846626 1.469202 3.749914 2.437503 9 C 2.436509 4.560559 1.464958 3.258590 2.454033 10 H 6.893476 1.013552 4.158587 2.090967 2.778082 11 H 7.386397 1.011671 4.563592 2.078507 3.374919 12 H 5.252722 2.189753 2.744918 1.102396 2.172679 13 H 5.423047 2.072641 2.724382 1.089233 2.141886 14 H 4.710633 2.646889 2.101931 2.135201 1.094450 15 H 4.519732 2.740194 2.137791 2.178207 1.107738 16 H 2.037228 6.994315 3.416673 5.823876 4.610585 17 H 2.073188 6.204151 2.699830 4.879044 4.046560 18 H 2.025285 6.663456 3.408141 5.309833 4.613479 19 H 2.084224 6.048048 2.759226 4.583205 4.114120 20 H 3.376796 4.755935 2.100855 3.832925 2.638109 21 H 2.691196 5.161190 2.135668 4.241232 2.745643 22 H 3.366617 4.272532 2.105830 2.978479 2.699174 23 H 2.752958 4.836577 2.130097 3.753502 2.733162 6 7 8 9 10 6 C 0.000000 7 C 2.334712 0.000000 8 C 1.526195 2.812888 0.000000 9 C 2.816986 1.529997 2.394068 0.000000 10 H 6.549466 6.184943 5.197465 4.703630 0.000000 11 H 6.903887 6.601969 5.684365 5.280430 1.633995 12 H 5.107601 4.246356 4.171666 2.997196 2.531521 13 H 4.826003 4.725132 3.843921 3.683154 2.946434 14 H 3.947647 4.535926 2.482721 3.348047 3.043800 15 H 4.289321 4.065581 2.938539 2.591589 2.615440 16 H 1.095060 3.266887 2.186811 3.814973 7.380978 17 H 1.101723 2.585770 2.157954 3.195439 6.743623 18 H 3.263353 1.095263 3.787480 2.171937 6.786625 19 H 2.628541 1.104068 3.256545 2.171468 6.429498 20 H 2.170667 3.807257 1.099551 3.347667 5.230886 21 H 2.154273 3.229601 1.105974 2.690916 5.319692 22 H 3.790547 2.149805 3.352049 1.097438 4.385329 23 H 3.285362 2.175324 2.713586 1.107263 4.764420 11 12 13 14 15 11 H 0.000000 12 H 2.538140 0.000000 13 H 2.354072 1.746057 0.000000 14 H 3.553553 3.052891 2.448650 0.000000 15 H 3.701621 2.564126 3.061687 1.757815 0.000000 16 H 7.783785 6.129654 5.743289 4.598019 5.060157 17 H 6.837184 5.068338 4.586258 4.221811 4.768545 18 H 7.299324 4.842643 5.589754 5.437102 4.694272 19 H 6.573869 4.229624 4.529212 4.833954 4.609121 20 H 5.559329 4.490046 3.739107 2.237429 3.316605 21 H 6.091126 4.658901 4.560377 2.746177 2.836320 22 H 4.848830 2.368375 3.462814 3.746823 2.812160 23 H 5.652400 3.544657 4.390625 3.564038 2.417135 16 17 18 19 20 16 H 0.000000 17 H 1.784231 0.000000 18 H 4.052942 3.574402 0.000000 19 H 3.598763 2.390934 1.780391 0.000000 20 H 2.543255 2.496046 4.830319 4.064631 0.000000 21 H 2.494843 3.066406 4.005038 3.944933 1.779642 22 H 4.835000 3.965695 2.519967 2.453373 4.183523 23 H 4.105237 3.936760 2.469497 3.086832 3.711801 21 22 23 21 H 0.000000 22 H 3.709830 0.000000 23 H 2.539152 1.771457 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.788813 0.180531 0.121657 2 7 0 -3.839566 -0.087801 -0.020763 3 7 0 -0.044625 -0.156617 -0.091701 4 6 0 -2.485875 0.279900 -0.478852 5 6 0 -1.411052 -0.388958 0.395750 6 6 0 2.226671 -1.026815 -0.391785 7 6 0 1.945252 1.282210 -0.191556 8 6 0 0.852698 -1.276296 0.224029 9 6 0 0.545954 1.091720 0.397146 10 1 0 -4.060155 0.280701 0.897298 11 1 0 -4.556038 0.233012 -0.658905 12 1 0 -2.285336 1.361668 -0.548429 13 1 0 -2.380535 -0.103894 -1.492773 14 1 0 -1.617023 -1.463851 0.394939 15 1 0 -1.525682 -0.058447 1.446800 16 1 0 2.932364 -1.831831 -0.161344 17 1 0 2.127241 -0.948689 -1.486227 18 1 0 2.424644 2.169549 0.235541 19 1 0 1.879257 1.420812 -1.284899 20 1 0 0.416605 -2.204633 -0.172235 21 1 0 0.969085 -1.401550 1.316706 22 1 0 -0.081001 1.940534 0.095794 23 1 0 0.593521 1.102729 1.503332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1789560 0.7805091 0.7012221 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.0937849703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.757034266 A.U. after 14 cycles Convg = 0.6901D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010505274 RMS 0.001815414 Step number 18 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.88D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -2.47585 0.00236 0.00245 0.00458 0.00668 Eigenvalues --- 0.01114 0.01595 0.03140 0.03697 0.03971 Eigenvalues --- 0.04166 0.04698 0.04943 0.05290 0.05384 Eigenvalues --- 0.05481 0.05639 0.05775 0.06186 0.06265 Eigenvalues --- 0.07547 0.08574 0.08829 0.09247 0.09502 Eigenvalues --- 0.10527 0.10802 0.11550 0.12064 0.12911 Eigenvalues --- 0.13074 0.13503 0.15447 0.16062 0.16592 Eigenvalues --- 0.17412 0.18382 0.22008 0.22996 0.25467 Eigenvalues --- 0.26322 0.27600 0.29426 0.31761 0.32639 Eigenvalues --- 0.33587 0.34239 0.34295 0.34308 0.34362 Eigenvalues --- 0.34430 0.34474 0.34502 0.34535 0.34649 Eigenvalues --- 0.34840 0.35147 0.36792 0.38286 0.39978 Eigenvalues --- 0.44015 0.44258 3.670801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.475846 Eigenvector: 1 R1 0.02013 R2 0.08486 R3 -0.14725 R4 -0.01736 R5 -0.01005 R6 0.03934 R7 0.16577 R8 -0.07885 R9 0.03567 R10 0.01440 R11 0.02108 R12 -0.01420 R13 0.04480 R14 -0.05920 R15 0.00482 R16 0.01891 R17 0.09255 R18 0.01494 R19 -0.00507 R20 0.04654 R21 -0.02762 R22 0.01569 R23 -0.07890 A1 -0.03742 A2 0.05368 A3 0.08530 A4 -0.04299 A5 -0.16698 A6 0.17427 A7 0.03907 A8 0.04476 A9 0.03617 A10 0.06914 A11 -0.08210 A12 -0.06292 A13 -0.01062 A14 -0.07652 A15 -0.00204 A16 0.07956 A17 -0.00788 A18 -0.01510 A19 0.02535 A20 -0.03386 A21 0.06090 A22 0.01768 A23 -0.12642 A24 0.08980 A25 -0.00703 A26 -0.04975 A27 0.05788 A28 0.02154 A29 -0.02419 A30 -0.00942 A31 0.00729 A32 -0.01986 A33 0.21439 A34 -0.11698 A35 -0.19195 A36 0.15653 A37 -0.04711 A38 0.04895 A39 0.10234 A40 -0.13458 A41 -0.06030 A42 0.06013 A43 -0.01693 D1 -0.19957 D2 -0.06349 D3 -0.09844 D4 0.07948 D5 0.05783 D6 0.11081 D7 -0.09324 D8 -0.04824 D9 -0.10398 D10 -0.04635 D11 -0.00135 D12 -0.05709 D13 -0.05365 D14 -0.11396 D15 -0.03746 D16 -0.10955 D17 -0.16986 D18 -0.09335 D19 -0.07173 D20 0.04209 D21 0.03554 D22 0.06267 D23 0.17648 D24 0.16993 D25 -0.18864 D26 -0.16821 D27 -0.20710 D28 -0.12935 D29 -0.10892 D30 -0.14781 D31 0.00353 D32 0.05803 D33 0.04005 D34 0.02161 D35 0.07611 D36 0.05813 D37 -0.06754 D38 -0.01304 D39 -0.03102 D40 0.08353 D41 0.21543 D42 0.14056 D43 0.05542 D44 0.18732 D45 0.11245 D46 0.02571 D47 0.15760 D48 0.08273 D49 0.05998 D50 -0.05764 D51 -0.03611 D52 0.03474 D53 -0.08288 D54 -0.06135 D55 0.04687 D56 -0.07075 D57 -0.04922 Cosine: 0.519 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04420 -0.04420 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.05973448 RMS(Int)= 0.00225122 Iteration 2 RMS(Cart)= 0.00285935 RMS(Int)= 0.00027661 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00027653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69729 -0.00201 -0.00016 -0.00198 -0.00216 2.69513 R2 2.68806 -0.00147 0.00001 0.00010 0.00011 2.68817 R3 2.78856 -0.01051 0.00004 -0.02167 -0.02162 2.76694 R4 1.91534 0.00316 -0.00001 0.00604 0.00603 1.92137 R5 1.91178 0.00343 -0.00006 0.00632 0.00626 1.91804 R6 2.77649 -0.00505 -0.00020 -0.00787 -0.00807 2.76842 R7 2.77639 -0.00082 -0.00022 -0.00178 -0.00200 2.77439 R8 2.76837 -0.00066 -0.00038 0.00235 0.00198 2.77035 R9 2.90769 -0.00452 -0.00014 -0.01291 -0.01305 2.89464 R10 2.08323 0.00192 0.00015 0.00364 0.00379 2.08702 R11 2.05835 0.00443 -0.00019 0.01007 0.00989 2.06824 R12 2.06821 0.00030 -0.00000 -0.00024 -0.00024 2.06797 R13 2.09332 0.00053 0.00011 0.00157 0.00168 2.09500 R14 2.88409 -0.00109 0.00006 -0.00153 -0.00147 2.88262 R15 2.06936 -0.00079 -0.00002 -0.00126 -0.00128 2.06808 R16 2.08196 0.00041 0.00004 0.00010 0.00015 2.08210 R17 2.89127 -0.00167 -0.00071 -0.00279 -0.00350 2.88777 R18 2.06975 -0.00038 0.00000 -0.00072 -0.00072 2.06903 R19 2.08639 -0.00113 0.00001 -0.00298 -0.00297 2.08341 R20 2.07785 -0.00204 -0.00006 -0.00454 -0.00460 2.07325 R21 2.08999 0.00122 0.00006 0.00291 0.00297 2.09295 R22 2.07386 -0.00015 -0.00001 -0.00161 -0.00162 2.07224 R23 2.09242 0.00069 0.00013 0.00142 0.00155 2.09398 A1 1.92021 -0.00071 0.00020 0.01099 0.01112 1.93133 A2 1.97169 -0.00521 0.00002 -0.04100 -0.04202 1.92967 A3 1.95503 -0.00351 -0.00034 -0.02961 -0.03100 1.92403 A4 1.87751 0.00243 -0.00004 -0.01352 -0.01566 1.86185 A5 1.95649 0.00159 0.00014 0.01399 0.01404 1.97053 A6 1.98118 -0.00226 -0.00008 -0.00092 -0.00132 1.97987 A7 1.90867 0.00071 -0.00092 0.01667 0.01560 1.92427 A8 1.93482 -0.00412 -0.00040 -0.01883 -0.01945 1.91537 A9 2.01638 -0.00137 0.00119 -0.02162 -0.02062 1.99576 A10 1.86491 0.00285 -0.00139 0.02037 0.01911 1.88401 A11 1.91279 0.00257 0.00023 0.00305 0.00280 1.91559 A12 1.88429 0.00006 0.00017 0.00386 0.00409 1.88838 A13 1.84358 0.00033 0.00016 0.01719 0.01742 1.86100 A14 1.97396 -0.00381 0.00012 -0.01342 -0.01331 1.96064 A15 1.90719 0.00031 0.00021 -0.00477 -0.00453 1.90267 A16 1.94319 0.00108 -0.00020 0.00332 0.00309 1.94628 A17 1.87030 0.00200 -0.00035 0.01087 0.01048 1.88078 A18 1.91488 0.00078 0.00025 -0.00114 -0.00092 1.91397 A19 1.84862 -0.00009 -0.00005 0.00674 0.00667 1.85529 A20 1.92589 0.00101 0.00048 0.00827 0.00862 1.93452 A21 1.86746 -0.00046 -0.00026 -0.00610 -0.00631 1.86114 A22 1.91018 0.00052 0.00017 0.00838 0.00853 1.91870 A23 1.95528 -0.00123 -0.00050 -0.01253 -0.01297 1.94230 A24 1.90834 -0.00045 -0.00002 0.00124 0.00113 1.90948 A25 1.89583 0.00064 0.00014 0.00097 0.00109 1.89692 A26 1.94037 0.00146 -0.00043 0.00428 0.00367 1.94404 A27 1.85671 0.00019 0.00008 0.00176 0.00184 1.85855 A28 1.92914 -0.00095 0.00006 -0.00627 -0.00615 1.92299 A29 1.92958 -0.00031 0.00014 0.00518 0.00536 1.93494 A30 1.91984 -0.00136 -0.00005 -0.00950 -0.00952 1.91032 A31 1.88664 0.00102 0.00021 0.00504 0.00525 1.89189 A32 1.91617 -0.00112 -0.00035 0.00095 0.00044 1.91661 A33 1.90049 0.00055 0.00024 -0.00436 -0.00410 1.89639 A34 1.94217 0.00117 0.00009 0.01163 0.01177 1.95394 A35 1.92799 -0.00014 -0.00037 -0.00564 -0.00599 1.92201 A36 1.89908 -0.00052 0.00017 -0.00357 -0.00337 1.89571 A37 1.87777 0.00007 0.00022 0.00093 0.00112 1.87889 A38 1.92452 -0.00081 -0.00134 0.00267 0.00123 1.92575 A39 1.91468 -0.00032 0.00021 -0.00365 -0.00346 1.91122 A40 1.93816 0.00115 0.00060 0.00203 0.00263 1.94079 A41 1.89709 0.00082 0.00041 0.01006 0.01054 1.90763 A42 1.92183 -0.00133 -0.00013 -0.01567 -0.01581 1.90603 A43 1.86626 0.00053 0.00033 0.00481 0.00517 1.87142 D1 -1.05115 0.00014 0.00205 0.01396 0.01605 -1.03509 D2 3.10069 0.00133 0.00254 0.02819 0.03077 3.13146 D3 1.04960 0.00055 0.00243 0.02601 0.02852 1.07812 D4 1.03038 -0.00069 0.00033 -0.01474 -0.01444 1.01594 D5 3.13214 -0.00012 0.00031 -0.00492 -0.00465 3.12749 D6 -1.10696 0.00071 0.00063 -0.00120 -0.00058 -1.10753 D7 1.15982 0.00158 -0.01566 -0.04646 -0.06248 1.09734 D8 -1.02932 0.00269 -0.01657 -0.01704 -0.03440 -1.06372 D9 -3.07432 0.00110 -0.01653 -0.04004 -0.05711 -3.13144 D10 -2.99975 -0.00169 -0.01595 -0.11653 -0.13172 -3.13147 D11 1.09429 -0.00058 -0.01686 -0.08712 -0.10364 0.99066 D12 -0.95071 -0.00217 -0.01682 -0.11011 -0.12635 -1.07706 D13 -2.60499 -0.00076 -0.00231 -0.03227 -0.03461 -2.63961 D14 -0.52330 -0.00047 -0.00253 -0.03041 -0.03294 -0.55624 D15 1.51260 0.00025 -0.00258 -0.02314 -0.02575 1.48686 D16 1.50475 -0.00122 -0.00111 -0.06531 -0.06643 1.43833 D17 -2.69674 -0.00093 -0.00134 -0.06345 -0.06475 -2.76149 D18 -0.66083 -0.00020 -0.00139 -0.05618 -0.05756 -0.71839 D19 3.07027 0.00109 -0.00152 -0.00121 -0.00286 3.06741 D20 0.95746 0.00160 -0.00101 0.00786 0.00676 0.96422 D21 -1.10944 0.00046 -0.00148 0.00248 0.00089 -1.10856 D22 -0.99980 -0.00014 -0.00225 0.02081 0.01865 -0.98115 D23 -3.11261 0.00037 -0.00173 0.02987 0.02826 -3.08435 D24 1.10368 -0.00077 -0.00220 0.02449 0.02239 1.12607 D25 -3.10802 0.00055 0.00384 0.01306 0.01684 -3.09118 D26 -1.01919 0.00087 0.00363 0.02485 0.02845 -0.99075 D27 1.04000 0.00202 0.00452 0.02973 0.03425 1.07426 D28 0.97613 -0.00043 0.00445 -0.01799 -0.01361 0.96252 D29 3.06496 -0.00011 0.00425 -0.00620 -0.00200 3.06295 D30 -1.15903 0.00104 0.00513 -0.00132 0.00380 -1.15523 D31 3.04894 0.00165 0.00026 0.07258 0.07280 3.12175 D32 0.94612 0.00223 0.00016 0.07935 0.07953 1.02564 D33 -1.05325 0.00087 0.00028 0.06619 0.06647 -0.98678 D34 -0.98807 -0.00130 0.00168 0.03221 0.03385 -0.95422 D35 -3.09090 -0.00072 0.00158 0.03898 0.04057 -3.05032 D36 1.19292 -0.00208 0.00170 0.02582 0.02751 1.22044 D37 1.01180 0.00046 0.00207 0.05620 0.05826 1.07006 D38 -1.09102 0.00104 0.00198 0.06296 0.06499 -1.02604 D39 -3.09039 -0.00032 0.00210 0.04980 0.05192 -3.03846 D40 1.04277 0.00051 -0.00108 -0.02334 -0.02441 1.01835 D41 3.13893 0.00039 -0.00125 -0.03170 -0.03296 3.10597 D42 -1.08661 0.00009 -0.00109 -0.03601 -0.03707 -1.12368 D43 3.12150 -0.00019 -0.00141 -0.03363 -0.03505 3.08645 D44 -1.06553 -0.00030 -0.00158 -0.04199 -0.04359 -1.10912 D45 0.99212 -0.00061 -0.00141 -0.04630 -0.04770 0.94442 D46 -1.05908 -0.00048 -0.00157 -0.03965 -0.04122 -1.10029 D47 1.03709 -0.00060 -0.00174 -0.04802 -0.04976 0.98732 D48 3.09473 -0.00090 -0.00158 -0.05232 -0.05387 3.04086 D49 -1.00012 0.00085 -0.00358 0.02215 0.01855 -0.98157 D50 -3.09956 0.00121 -0.00328 0.01871 0.01540 -3.08416 D51 1.14463 0.00085 -0.00383 0.01591 0.01208 1.15671 D52 -3.05827 -0.00011 -0.00350 0.01397 0.01046 -3.04781 D53 1.12548 0.00025 -0.00319 0.01053 0.00731 1.13279 D54 -0.91352 -0.00011 -0.00375 0.00773 0.00399 -0.90953 D55 1.14259 -0.00032 -0.00382 0.01050 0.00666 1.14925 D56 -0.95685 0.00005 -0.00352 0.00706 0.00351 -0.95334 D57 -2.99585 -0.00031 -0.00408 0.00427 0.00019 -2.99566 Item Value Threshold Converged? Maximum Force 0.010505 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.352739 0.001800 NO RMS Displacement 0.060222 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.581080 0.000000 3 N 2.855752 3.760616 0.000000 4 C 5.267483 1.464202 2.489617 0.000000 5 C 4.245408 2.450603 1.464983 1.531778 0.000000 6 C 1.426203 6.136294 2.449608 4.875823 3.777975 7 C 1.422517 5.865117 2.457963 4.493580 3.789753 8 C 2.430818 4.845117 1.468143 3.748657 2.444521 9 C 2.438048 4.469608 1.466006 3.198652 2.450276 10 H 6.748942 1.016744 4.046309 2.055088 2.683817 11 H 7.310053 1.014984 4.523639 2.049950 3.342613 12 H 5.171234 2.167255 2.710774 1.104402 2.170171 13 H 5.413203 2.080692 2.733301 1.094465 2.142718 14 H 4.722712 2.658259 2.094845 2.136948 1.094321 15 H 4.527632 2.675756 2.136917 2.172134 1.108624 16 H 2.031107 6.990543 3.408574 5.813578 4.607062 17 H 2.078338 6.213146 2.719242 4.882165 4.058863 18 H 2.026411 6.564541 3.410256 5.245325 4.611475 19 H 2.078717 5.963278 2.753905 4.515332 4.096494 20 H 3.375132 4.794013 2.095131 3.849977 2.647763 21 H 2.713517 5.161048 2.144261 4.250974 2.766551 22 H 3.371565 4.139580 2.103607 2.887386 2.680231 23 H 2.747528 4.753699 2.133511 3.711927 2.747819 6 7 8 9 10 6 C 0.000000 7 C 2.342868 0.000000 8 C 1.525417 2.823344 0.000000 9 C 2.823030 1.528143 2.407219 0.000000 10 H 6.447448 6.020975 5.110462 4.532964 0.000000 11 H 6.899109 6.477521 5.696616 5.143092 1.629794 12 H 5.060494 4.149258 4.146484 2.904049 2.484229 13 H 4.842374 4.700206 3.867602 3.656438 2.938017 14 H 3.956680 4.537586 2.499755 3.353567 3.009943 15 H 4.288609 4.078283 2.937108 2.609479 2.471984 16 H 1.094383 3.268963 2.176376 3.811022 7.280629 17 H 1.101800 2.616730 2.158163 3.222728 6.674073 18 H 3.268994 1.094884 3.799103 2.173882 6.604881 19 H 2.633440 1.102495 3.256936 2.161687 6.274815 20 H 2.163815 3.806402 1.097119 3.352561 5.193074 21 H 2.152255 3.259486 1.107544 2.727948 5.229148 22 H 3.796638 2.155313 3.358793 1.096580 4.189456 23 H 3.285375 2.162691 2.730521 1.108085 4.590439 11 12 13 14 15 11 H 0.000000 12 H 2.454527 0.000000 13 H 2.384250 1.763325 0.000000 14 H 3.589543 3.055570 2.432404 0.000000 15 H 3.618161 2.571975 3.062261 1.762837 0.000000 16 H 7.799979 6.084043 5.769923 4.609193 5.042979 17 H 6.864926 5.049476 4.617204 4.220963 4.782592 18 H 7.138320 4.736111 5.558614 5.445222 4.714650 19 H 6.453399 4.129909 4.490881 4.811560 4.612494 20 H 5.635270 4.484367 3.771399 2.255104 3.314887 21 H 6.096188 4.646289 4.590507 2.786018 2.847089 22 H 4.645655 2.242919 3.404115 3.728489 2.826152 23 H 5.513645 3.466924 4.379910 3.601383 2.451593 16 17 18 19 20 16 H 0.000000 17 H 1.784444 0.000000 18 H 4.049817 3.601371 0.000000 19 H 3.607455 2.422964 1.782192 0.000000 20 H 2.540837 2.471766 4.832160 4.048292 0.000000 21 H 2.463330 3.064680 4.039585 3.962381 1.779681 22 H 4.833336 3.996045 2.533843 2.450177 4.178143 23 H 4.088630 3.955564 2.457066 3.071656 3.730382 21 22 23 21 H 0.000000 22 H 3.741159 0.000000 23 H 2.584719 1.774816 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.768886 0.229056 -0.126872 2 7 0 3.804562 -0.058714 0.005730 3 7 0 0.047268 -0.192035 0.090569 4 6 0 2.461783 0.261377 0.493965 5 6 0 1.414597 -0.452598 -0.366260 6 6 0 -2.247866 -0.995982 0.384863 7 6 0 -1.895902 1.310796 0.175274 8 6 0 -0.875616 -1.293201 -0.211363 9 6 0 -0.499334 1.076987 -0.399313 10 1 0 3.930240 0.283005 -0.943586 11 1 0 4.505146 0.403207 0.576697 12 1 0 2.237651 1.342034 0.534586 13 1 0 2.376808 -0.114812 1.518228 14 1 0 1.611259 -1.527520 -0.307910 15 1 0 1.549000 -0.168955 -1.429524 16 1 0 -2.970675 -1.776049 0.126566 17 1 0 -2.165905 -0.940060 1.482187 18 1 0 -2.350746 2.207512 -0.258071 19 1 0 -1.825423 1.449171 1.266778 20 1 0 -0.470259 -2.218296 0.217069 21 1 0 -0.990328 -1.450125 -1.301716 22 1 0 0.159252 1.900161 -0.097423 23 1 0 -0.553710 1.089246 -1.505995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1399493 0.7930520 0.7093886 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.2946944351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.758298568 A.U. after 14 cycles Convg = 0.6494D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002749477 RMS 0.000661510 Step number 19 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -2.47755 0.00244 0.00262 0.00425 0.00656 Eigenvalues --- 0.01125 0.01565 0.03147 0.03689 0.03990 Eigenvalues --- 0.04283 0.04794 0.04994 0.05330 0.05443 Eigenvalues --- 0.05501 0.05649 0.05774 0.06186 0.06226 Eigenvalues --- 0.07580 0.08599 0.08792 0.09164 0.09347 Eigenvalues --- 0.10496 0.10863 0.11550 0.11973 0.12727 Eigenvalues --- 0.12901 0.13352 0.15045 0.16122 0.16471 Eigenvalues --- 0.17719 0.18608 0.22032 0.23299 0.25502 Eigenvalues --- 0.26330 0.27600 0.29244 0.31863 0.32609 Eigenvalues --- 0.33861 0.34245 0.34287 0.34302 0.34417 Eigenvalues --- 0.34430 0.34474 0.34499 0.34533 0.34719 Eigenvalues --- 0.34885 0.35120 0.37627 0.37944 0.39389 Eigenvalues --- 0.43764 0.44028 3.666611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.477549 Eigenvector: 1 R1 0.01977 R2 0.08449 R3 -0.15083 R4 -0.01645 R5 -0.00907 R6 0.03774 R7 0.16572 R8 -0.07908 R9 0.03421 R10 0.01501 R11 0.02251 R12 -0.01403 R13 0.04497 R14 -0.05998 R15 0.00457 R16 0.01906 R17 0.09221 R18 0.01486 R19 -0.00543 R20 0.04597 R21 -0.02726 R22 0.01571 R23 -0.07878 A1 -0.03544 A2 0.05661 A3 0.08887 A4 -0.03707 A5 -0.16868 A6 0.17506 A7 0.03794 A8 0.04385 A9 0.03475 A10 0.06933 A11 -0.08025 A12 -0.06276 A13 -0.00967 A14 -0.07780 A15 -0.00196 A16 0.07982 A17 -0.00782 A18 -0.01474 A19 0.02547 A20 -0.03287 A21 0.06014 A22 0.01667 A23 -0.12679 A24 0.08878 A25 -0.00670 A26 -0.04933 A27 0.05836 A28 0.02074 A29 -0.02430 A30 -0.01012 A31 0.00771 A32 -0.01797 A33 0.21368 A34 -0.11804 A35 -0.19134 A36 0.15478 A37 -0.04759 A38 0.04894 A39 0.10182 A40 -0.13421 A41 -0.06022 A42 0.05904 A43 -0.01724 D1 -0.19845 D2 -0.06270 D3 -0.09757 D4 0.07920 D5 0.05793 D6 0.11101 D7 -0.09199 D8 -0.04595 D9 -0.10300 D10 -0.04807 D11 -0.00203 D12 -0.05907 D13 -0.05396 D14 -0.11378 D15 -0.03682 D16 -0.11069 D17 -0.17051 D18 -0.09355 D19 -0.06863 D20 0.04430 D21 0.03690 D22 0.06387 D23 0.17680 D24 0.16940 D25 -0.18753 D26 -0.16650 D27 -0.20554 D28 -0.13131 D29 -0.11028 D30 -0.14932 D31 0.00338 D32 0.05831 D33 0.04014 D34 0.02192 D35 0.07685 D36 0.05868 D37 -0.06812 D38 -0.01320 D39 -0.03136 D40 0.08285 D41 0.21607 D42 0.14038 D43 0.05506 D44 0.18828 D45 0.11258 D46 0.02455 D47 0.15777 D48 0.08207 D49 0.06073 D50 -0.05734 D51 -0.03600 D52 0.03526 D53 -0.08281 D54 -0.06147 D55 0.04729 D56 -0.07078 D57 -0.04944 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.09921 -0.09921 Cosine: 0.945 > 0.500 Length: 1.058 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03931005 RMS(Int)= 0.00062398 Iteration 2 RMS(Cart)= 0.00096614 RMS(Int)= 0.00007524 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69513 -0.00275 -0.00021 -0.00138 -0.00159 2.69355 R2 2.68817 -0.00168 0.00001 -0.00488 -0.00489 2.68328 R3 2.76694 0.00076 -0.00215 0.00700 0.00486 2.77180 R4 1.92137 0.00193 0.00060 0.00326 0.00386 1.92523 R5 1.91804 0.00220 0.00062 0.00387 0.00449 1.92253 R6 2.76842 -0.00218 -0.00080 0.00267 0.00187 2.77029 R7 2.77439 -0.00222 -0.00020 0.00197 0.00179 2.77617 R8 2.77035 -0.00196 0.00020 0.00264 0.00283 2.77318 R9 2.89464 0.00002 -0.00129 -0.00175 -0.00304 2.89160 R10 2.08702 0.00042 0.00038 -0.00096 -0.00059 2.08643 R11 2.06824 0.00088 0.00098 0.00199 0.00297 2.07121 R12 2.06797 0.00039 -0.00002 -0.00361 -0.00364 2.06433 R13 2.09500 0.00047 0.00017 0.00103 0.00120 2.09619 R14 2.88262 -0.00000 -0.00015 0.00086 0.00068 2.88330 R15 2.06808 -0.00021 -0.00013 -0.00097 -0.00110 2.06699 R16 2.08210 0.00040 0.00001 -0.00071 -0.00070 2.08140 R17 2.88777 -0.00055 -0.00035 0.00078 0.00046 2.88823 R18 2.06903 -0.00038 -0.00007 -0.00125 -0.00132 2.06771 R19 2.08341 0.00012 -0.00029 -0.00050 -0.00079 2.08262 R20 2.07325 -0.00037 -0.00046 -0.00492 -0.00538 2.06788 R21 2.09295 0.00043 0.00029 0.00141 0.00171 2.09466 R22 2.07224 -0.00031 -0.00016 -0.00444 -0.00461 2.06763 R23 2.09398 0.00054 0.00015 0.00279 0.00295 2.09692 A1 1.93133 -0.00076 0.00110 0.00132 0.00230 1.93364 A2 1.92967 -0.00160 -0.00417 -0.01472 -0.01906 1.91061 A3 1.92403 0.00022 -0.00308 0.00285 -0.00039 1.92364 A4 1.86185 -0.00010 -0.00155 -0.00676 -0.00867 1.85317 A5 1.97053 0.00044 0.00139 0.00298 0.00399 1.97452 A6 1.97987 -0.00089 -0.00013 -0.01294 -0.01317 1.96669 A7 1.92427 0.00006 0.00155 -0.02176 -0.02037 1.90390 A8 1.91537 -0.00029 -0.00193 0.00133 -0.00063 1.91473 A9 1.99576 -0.00053 -0.00205 -0.01036 -0.01241 1.98335 A10 1.88401 0.00076 0.00190 0.01284 0.01477 1.89878 A11 1.91559 0.00053 0.00028 0.00430 0.00451 1.92010 A12 1.88838 -0.00038 0.00041 -0.00584 -0.00544 1.88295 A13 1.86100 -0.00009 0.00173 -0.00218 -0.00041 1.86059 A14 1.96064 0.00083 -0.00132 0.00095 -0.00038 1.96026 A15 1.90267 -0.00065 -0.00045 -0.01363 -0.01406 1.88861 A16 1.94628 -0.00029 0.00031 0.00721 0.00752 1.95380 A17 1.88078 0.00013 0.00104 0.00501 0.00602 1.88680 A18 1.91397 -0.00028 -0.00009 -0.00109 -0.00119 1.91277 A19 1.85529 0.00024 0.00066 0.00137 0.00205 1.85733 A20 1.93452 0.00048 0.00086 -0.00010 0.00059 1.93511 A21 1.86114 -0.00043 -0.00063 -0.00426 -0.00487 1.85627 A22 1.91870 0.00010 0.00085 -0.00152 -0.00061 1.91809 A23 1.94230 -0.00043 -0.00129 0.01017 0.00896 1.95127 A24 1.90948 -0.00005 0.00011 -0.00475 -0.00465 1.90483 A25 1.89692 0.00032 0.00011 0.00050 0.00059 1.89751 A26 1.94404 0.00062 0.00036 0.00636 0.00662 1.95066 A27 1.85855 -0.00020 0.00018 -0.00509 -0.00485 1.85370 A28 1.92299 -0.00022 -0.00061 0.00105 0.00044 1.92343 A29 1.93494 -0.00061 0.00053 -0.00615 -0.00559 1.92935 A30 1.91032 -0.00009 -0.00094 0.00104 0.00011 1.91043 A31 1.89189 0.00049 0.00052 0.00258 0.00309 1.89498 A32 1.91661 -0.00043 0.00004 -0.00148 -0.00155 1.91506 A33 1.89639 0.00034 -0.00041 -0.01130 -0.01168 1.88471 A34 1.95394 0.00016 0.00117 0.00449 0.00572 1.95966 A35 1.92201 -0.00039 -0.00059 0.01005 0.00952 1.93152 A36 1.89571 0.00028 -0.00033 -0.00058 -0.00093 1.89479 A37 1.87889 0.00004 0.00011 -0.00087 -0.00078 1.87811 A38 1.92575 -0.00070 0.00012 0.00366 0.00366 1.92941 A39 1.91122 -0.00005 -0.00034 -0.01321 -0.01351 1.89771 A40 1.94079 0.00060 0.00026 0.00043 0.00068 1.94147 A41 1.90763 -0.00010 0.00105 -0.00139 -0.00034 1.90729 A42 1.90603 0.00005 -0.00157 0.00658 0.00503 1.91106 A43 1.87142 0.00023 0.00051 0.00391 0.00440 1.87583 D1 -1.03509 0.00014 0.00159 0.01248 0.01416 -1.02093 D2 3.13146 0.00065 0.00305 0.00283 0.00596 3.13742 D3 1.07812 0.00046 0.00283 0.00545 0.00832 1.08644 D4 1.01594 0.00016 -0.00143 -0.02281 -0.02424 0.99170 D5 3.12749 -0.00034 -0.00046 -0.02986 -0.03032 3.09717 D6 -1.10753 0.00001 -0.00006 -0.02914 -0.02918 -1.13671 D7 1.09734 0.00088 -0.00620 0.05660 0.05033 1.14767 D8 -1.06372 0.00080 -0.00341 0.05749 0.05393 -1.00980 D9 -3.13144 0.00071 -0.00567 0.05773 0.05199 -3.07944 D10 -3.13147 -0.00008 -0.01307 0.04100 0.02806 -3.10341 D11 0.99066 -0.00016 -0.01028 0.04189 0.03166 1.02232 D12 -1.07706 -0.00025 -0.01254 0.04214 0.02973 -1.04733 D13 -2.63961 -0.00050 -0.00343 -0.08672 -0.09021 -2.72982 D14 -0.55624 -0.00025 -0.00327 -0.08894 -0.09223 -0.64848 D15 1.48686 -0.00053 -0.00255 -0.09145 -0.09406 1.39280 D16 1.43833 -0.00021 -0.00659 -0.04834 -0.05489 1.38344 D17 -2.76149 0.00004 -0.00642 -0.05055 -0.05691 -2.81840 D18 -0.71839 -0.00024 -0.00571 -0.05306 -0.05874 -0.77713 D19 3.06741 0.00032 -0.00028 0.00373 0.00350 3.07091 D20 0.96422 0.00085 0.00067 -0.00069 -0.00001 0.96421 D21 -1.10856 0.00048 0.00009 0.00495 0.00504 -1.10352 D22 -0.98115 -0.00047 0.00185 -0.02929 -0.02735 -1.00850 D23 -3.08435 0.00006 0.00280 -0.03371 -0.03086 -3.11520 D24 1.12607 -0.00031 0.00222 -0.02807 -0.02581 1.10026 D25 -3.09118 0.00049 0.00167 -0.00601 -0.00420 -3.09538 D26 -0.99075 -0.00011 0.00282 -0.01385 -0.01090 -1.00165 D27 1.07426 0.00050 0.00340 -0.01710 -0.01355 1.06070 D28 0.96252 0.00055 -0.00135 0.01849 0.01703 0.97955 D29 3.06295 -0.00005 -0.00020 0.01065 0.01032 3.07328 D30 -1.15523 0.00056 0.00038 0.00740 0.00767 -1.14756 D31 3.12175 0.00028 0.00722 -0.00688 0.00034 3.12209 D32 1.02564 0.00050 0.00789 0.00614 0.01404 1.03968 D33 -0.98678 0.00028 0.00659 0.00235 0.00894 -0.97784 D34 -0.95422 -0.00023 0.00336 -0.01612 -0.01278 -0.96700 D35 -3.05032 -0.00001 0.00403 -0.00310 0.00092 -3.04940 D36 1.22044 -0.00022 0.00273 -0.00690 -0.00417 1.21626 D37 1.07006 -0.00026 0.00578 -0.01967 -0.01389 1.05618 D38 -1.02604 -0.00004 0.00645 -0.00665 -0.00019 -1.02623 D39 -3.03846 -0.00026 0.00515 -0.01044 -0.00529 -3.04375 D40 1.01835 0.00043 -0.00242 0.02133 0.01893 1.03728 D41 3.10597 0.00034 -0.00327 0.01272 0.00944 3.11542 D42 -1.12368 0.00033 -0.00368 0.01708 0.01343 -1.11024 D43 3.08645 -0.00006 -0.00348 0.02248 0.01901 3.10546 D44 -1.10912 -0.00015 -0.00432 0.01387 0.00953 -1.09959 D45 0.94442 -0.00016 -0.00473 0.01823 0.01352 0.95794 D46 -1.10029 0.00003 -0.00409 0.02643 0.02237 -1.07792 D47 0.98732 -0.00006 -0.00494 0.01782 0.01289 1.00021 D48 3.04086 -0.00008 -0.00534 0.02218 0.01688 3.05774 D49 -0.98157 -0.00053 0.00184 0.00042 0.00227 -0.97930 D50 -3.08416 0.00004 0.00153 0.01535 0.01690 -3.06726 D51 1.15671 -0.00020 0.00120 0.00768 0.00889 1.16560 D52 -3.04781 -0.00028 0.00104 0.00669 0.00774 -3.04007 D53 1.13279 0.00029 0.00073 0.02162 0.02237 1.15515 D54 -0.90953 0.00004 0.00040 0.01396 0.01436 -0.89517 D55 1.14925 -0.00046 0.00066 0.00666 0.00732 1.15657 D56 -0.95334 0.00011 0.00035 0.02159 0.02194 -0.93139 D57 -2.99566 -0.00013 0.00002 0.01393 0.01394 -2.98171 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.148926 0.001800 NO RMS Displacement 0.039225 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.579475 0.000000 3 N 2.865489 3.762220 0.000000 4 C 5.261513 1.466773 2.488762 0.000000 5 C 4.253249 2.450805 1.465973 1.530168 0.000000 6 C 1.425363 6.153030 2.449335 4.892483 3.781049 7 C 1.419930 5.843967 2.462510 4.466942 3.787636 8 C 2.430934 4.865918 1.469088 3.770941 2.449366 9 C 2.441630 4.435556 1.467504 3.154418 2.441700 10 H 6.734943 1.018788 4.048517 2.045848 2.693435 11 H 7.307267 1.017358 4.526262 2.053721 3.344267 12 H 5.155225 2.160804 2.718890 1.104091 2.171825 13 H 5.406111 2.094868 2.721672 1.096036 2.138413 14 H 4.739321 2.668735 2.084050 2.138619 1.092397 15 H 4.529973 2.670295 2.143578 2.170316 1.109257 16 H 2.026371 7.018034 3.412477 5.839529 4.616758 17 H 2.076892 6.229362 2.703832 4.900525 4.049807 18 H 2.020107 6.522119 3.410552 5.198624 4.600377 19 H 2.076462 5.957750 2.762175 4.505757 4.101409 20 H 3.376980 4.830585 2.085295 3.893828 2.641795 21 H 2.707286 5.171249 2.149807 4.258067 2.775095 22 H 3.370427 4.082936 2.093305 2.812768 2.660244 23 H 2.761761 4.695591 2.136500 3.647050 2.731547 6 7 8 9 10 6 C 0.000000 7 C 2.341914 0.000000 8 C 1.525775 2.816445 0.000000 9 C 2.816564 1.528387 2.391995 0.000000 10 H 6.451188 5.988672 5.119558 4.493916 0.000000 11 H 6.920424 6.453724 5.722396 5.106613 1.628051 12 H 5.074599 4.118798 4.159077 2.851873 2.443360 13 H 4.872168 4.658006 3.912121 3.596019 2.941393 14 H 3.963331 4.534945 2.520508 3.347689 3.047623 15 H 4.269237 4.088773 2.903702 2.624988 2.478070 16 H 1.093802 3.264354 2.182637 3.805553 7.293408 17 H 1.101429 2.619902 2.154781 3.212393 6.678661 18 H 3.264306 1.094187 3.782138 2.169545 6.547299 19 H 2.646859 1.102074 3.267906 2.161671 6.258368 20 H 2.168876 3.804493 1.094274 3.334964 5.214885 21 H 2.152547 3.237534 1.108447 2.701593 5.225021 22 H 3.785652 2.153467 3.340361 1.094143 4.134657 23 H 3.281762 2.167785 2.709124 1.109644 4.522745 11 12 13 14 15 11 H 0.000000 12 H 2.457592 0.000000 13 H 2.390129 1.764062 0.000000 14 H 3.593755 3.057912 2.431359 0.000000 15 H 3.621718 2.571787 3.059695 1.763160 0.000000 16 H 7.832625 6.100450 5.817684 4.631821 5.020376 17 H 6.888515 5.081317 4.643778 4.196647 4.759939 18 H 7.091321 4.677821 5.496448 5.438600 4.718941 19 H 6.445749 4.130540 4.457750 4.804012 4.632772 20 H 5.683062 4.523325 3.856560 2.253745 3.256157 21 H 6.108463 4.624877 4.626613 2.843537 2.802912 22 H 4.583175 2.161789 3.294462 3.701329 2.856351 23 H 5.452049 3.375357 4.313195 3.607262 2.449488 16 17 18 19 20 16 H 0.000000 17 H 1.784051 0.000000 18 H 4.039339 3.608531 0.000000 19 H 3.615633 2.443237 1.783269 0.000000 20 H 2.551399 2.479353 4.820352 4.071018 0.000000 21 H 2.475554 3.063086 3.999615 3.958349 1.777619 22 H 4.823337 3.979439 2.535994 2.441061 4.156906 23 H 4.086762 3.949035 2.452369 3.074775 3.699797 21 22 23 21 H 0.000000 22 H 3.713164 0.000000 23 H 2.546104 1.776993 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.767630 0.257799 0.132768 2 7 0 -3.803130 -0.055596 0.004757 3 7 0 -0.046550 -0.218719 -0.120907 4 6 0 -2.458640 0.281858 -0.474715 5 6 0 -1.413948 -0.494266 0.330060 6 6 0 2.268646 -0.975161 -0.379566 7 6 0 1.873749 1.322427 -0.156619 8 6 0 0.898065 -1.294030 0.210197 9 6 0 0.473965 1.052832 0.394640 10 1 0 -3.916173 0.277400 0.960928 11 1 0 -4.505748 0.428806 -0.549048 12 1 0 -2.235005 1.362545 -0.441265 13 1 0 -2.370775 -0.023841 -1.523583 14 1 0 -1.608216 -1.561204 0.198778 15 1 0 -1.544526 -0.282514 1.411061 16 1 0 3.009100 -1.737931 -0.122051 17 1 0 2.185633 -0.919159 -1.476433 18 1 0 2.303137 2.216116 0.306189 19 1 0 1.814725 1.484654 -1.245089 20 1 0 0.506508 -2.227565 -0.205291 21 1 0 1.008593 -1.434241 1.304172 22 1 0 -0.197795 1.858963 0.084735 23 1 0 0.506234 1.053815 1.503814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1609103 0.7943757 0.7094206 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.5818519687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.758374249 A.U. after 14 cycles Convg = 0.6708D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002381445 RMS 0.000773604 Step number 20 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.57D-01 RLast= 2.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -2.45724 0.00245 0.00269 0.00618 0.00650 Eigenvalues --- 0.01143 0.01639 0.03123 0.03491 0.03870 Eigenvalues --- 0.04370 0.04826 0.04992 0.05332 0.05442 Eigenvalues --- 0.05553 0.05628 0.05748 0.06131 0.06233 Eigenvalues --- 0.07572 0.08622 0.08864 0.09168 0.09380 Eigenvalues --- 0.10543 0.10912 0.11578 0.11927 0.12839 Eigenvalues --- 0.12933 0.14045 0.14631 0.16164 0.16310 Eigenvalues --- 0.18043 0.18631 0.22086 0.23279 0.25540 Eigenvalues --- 0.26321 0.27457 0.29161 0.31866 0.32779 Eigenvalues --- 0.33773 0.34248 0.34286 0.34298 0.34398 Eigenvalues --- 0.34426 0.34473 0.34529 0.34574 0.34718 Eigenvalues --- 0.34837 0.35670 0.37468 0.37797 0.39176 Eigenvalues --- 0.43451 0.44027 3.657661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.457242 Eigenvector: 1 R1 0.01715 R2 0.08029 R3 -0.15546 R4 -0.01317 R5 -0.00499 R6 0.03541 R7 0.16651 R8 -0.08196 R9 0.03065 R10 0.01629 R11 0.02674 R12 -0.01645 R13 0.04581 R14 -0.05933 R15 0.00370 R16 0.01886 R17 0.09158 R18 0.01380 R19 -0.00653 R20 0.04178 R21 -0.02580 R22 0.01361 R23 -0.07699 A1 -0.03568 A2 0.05163 A3 0.09110 A4 -0.03475 A5 -0.16143 A6 0.16938 A7 0.03638 A8 0.04303 A9 0.03212 A10 0.07386 A11 -0.07893 A12 -0.06566 A13 -0.00949 A14 -0.08205 A15 -0.00343 A16 0.08325 A17 -0.00488 A18 -0.01549 A19 0.02591 A20 -0.03189 A21 0.05896 A22 0.01755 A23 -0.12668 A24 0.08824 A25 -0.00662 A26 -0.04693 A27 0.05755 A28 0.02018 A29 -0.02491 A30 -0.01177 A31 0.00899 A32 -0.01847 A33 0.21234 A34 -0.11646 A35 -0.19232 A36 0.15572 A37 -0.04853 A38 0.05086 A39 0.09900 A40 -0.13449 A41 -0.05910 A42 0.05894 A43 -0.01681 D1 -0.19892 D2 -0.06326 D3 -0.09761 D4 0.07782 D5 0.05708 D6 0.11074 D7 -0.09079 D8 -0.04355 D9 -0.10222 D10 -0.04997 D11 -0.00274 D12 -0.06140 D13 -0.05715 D14 -0.11523 D15 -0.03793 D16 -0.11337 D17 -0.17146 D18 -0.09416 D19 -0.07045 D20 0.04472 D21 0.03703 D22 0.06121 D23 0.17638 D24 0.16870 D25 -0.18848 D26 -0.16801 D27 -0.20671 D28 -0.13021 D29 -0.10974 D30 -0.14844 D31 0.00471 D32 0.06182 D33 0.04199 D34 0.02058 D35 0.07769 D36 0.05786 D37 -0.06991 D38 -0.01280 D39 -0.03263 D40 0.08620 D41 0.21768 D42 0.14135 D43 0.05681 D44 0.18830 D45 0.11197 D46 0.02677 D47 0.15825 D48 0.08192 D49 0.05991 D50 -0.05620 D51 -0.03564 D52 0.03406 D53 -0.08204 D54 -0.06149 D55 0.04580 D56 -0.07030 D57 -0.04975 Cosine: 0.872 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02132153 RMS(Int)= 0.00020570 Iteration 2 RMS(Cart)= 0.00029812 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69355 -0.00183 0.00000 -0.00232 -0.00231 2.69124 R2 2.68328 0.00024 0.00000 0.00133 0.00135 2.68462 R3 2.77180 -0.00006 0.00000 -0.00365 -0.00365 2.76815 R4 1.92523 0.00063 0.00000 0.00189 0.00189 1.92712 R5 1.92253 0.00054 0.00000 0.00170 0.00170 1.92422 R6 2.77029 -0.00214 0.00000 -0.00233 -0.00233 2.76796 R7 2.77617 -0.00228 0.00000 -0.00351 -0.00352 2.77266 R8 2.77318 -0.00056 0.00000 -0.00208 -0.00209 2.77109 R9 2.89160 0.00090 0.00000 0.00144 0.00144 2.89304 R10 2.08643 0.00020 0.00000 0.00191 0.00191 2.08834 R11 2.07121 -0.00026 0.00000 -0.00005 -0.00005 2.07116 R12 2.06433 0.00183 0.00000 0.00207 0.00207 2.06640 R13 2.09619 0.00028 0.00000 0.00055 0.00055 2.09674 R14 2.88330 -0.00054 0.00000 0.00084 0.00083 2.88413 R15 2.06699 0.00007 0.00000 0.00059 0.00059 2.06757 R16 2.08140 0.00072 0.00000 0.00070 0.00070 2.08210 R17 2.88823 -0.00059 0.00000 0.00217 0.00217 2.89040 R18 2.06771 0.00019 0.00000 0.00021 0.00021 2.06792 R19 2.08262 0.00042 0.00000 0.00044 0.00044 2.08306 R20 2.06788 0.00165 0.00000 0.00281 0.00281 2.07069 R21 2.09466 -0.00018 0.00000 -0.00064 -0.00064 2.09402 R22 2.06763 0.00097 0.00000 0.00141 0.00141 2.06904 R23 2.09692 -0.00059 0.00000 -0.00146 -0.00146 2.09546 A1 1.93364 -0.00014 0.00000 -0.00116 -0.00118 1.93245 A2 1.91061 0.00050 0.00000 -0.00299 -0.00300 1.90760 A3 1.92364 -0.00091 0.00000 -0.00547 -0.00549 1.91815 A4 1.85317 -0.00010 0.00000 -0.00271 -0.00274 1.85044 A5 1.97452 -0.00238 0.00000 -0.00371 -0.00377 1.97075 A6 1.96669 0.00073 0.00000 0.00612 0.00613 1.97282 A7 1.90390 0.00169 0.00000 0.01033 0.01028 1.91418 A8 1.91473 -0.00072 0.00000 -0.00120 -0.00120 1.91353 A9 1.98335 0.00049 0.00000 0.00490 0.00490 1.98825 A10 1.89878 -0.00055 0.00000 -0.00616 -0.00616 1.89262 A11 1.92010 0.00018 0.00000 0.00009 0.00008 1.92018 A12 1.88295 0.00078 0.00000 0.00160 0.00159 1.88453 A13 1.86059 -0.00014 0.00000 0.00062 0.00062 1.86122 A14 1.96026 0.00167 0.00000 0.00221 0.00221 1.96247 A15 1.88861 0.00025 0.00000 0.00513 0.00513 1.89374 A16 1.95380 -0.00135 0.00000 -0.00564 -0.00564 1.94816 A17 1.88680 -0.00127 0.00000 -0.00276 -0.00277 1.88403 A18 1.91277 0.00029 0.00000 0.00148 0.00148 1.91425 A19 1.85733 0.00033 0.00000 -0.00045 -0.00044 1.85689 A20 1.93511 0.00063 0.00000 0.00198 0.00194 1.93705 A21 1.85627 0.00029 0.00000 0.00182 0.00183 1.85811 A22 1.91809 -0.00013 0.00000 0.00111 0.00112 1.91921 A23 1.95127 -0.00153 0.00000 -0.00688 -0.00686 1.94440 A24 1.90483 0.00034 0.00000 0.00191 0.00191 1.90674 A25 1.89751 0.00040 0.00000 0.00007 0.00006 1.89757 A26 1.95066 -0.00019 0.00000 -0.00173 -0.00175 1.94891 A27 1.85370 0.00032 0.00000 0.00073 0.00073 1.85443 A28 1.92343 0.00003 0.00000 0.00002 0.00002 1.92345 A29 1.92935 -0.00039 0.00000 0.00118 0.00119 1.93054 A30 1.91043 0.00010 0.00000 -0.00035 -0.00035 1.91008 A31 1.89498 0.00015 0.00000 0.00023 0.00023 1.89521 A32 1.91506 -0.00113 0.00000 0.00245 0.00240 1.91746 A33 1.88471 0.00203 0.00000 0.00665 0.00667 1.89139 A34 1.95966 -0.00064 0.00000 -0.00336 -0.00335 1.95632 A35 1.93152 -0.00152 0.00000 -0.00839 -0.00837 1.92315 A36 1.89479 0.00122 0.00000 0.00234 0.00235 1.89713 A37 1.87811 0.00000 0.00000 -0.00002 -0.00003 1.87809 A38 1.92941 -0.00131 0.00000 0.00118 0.00113 1.93054 A39 1.89771 0.00155 0.00000 0.00600 0.00601 1.90372 A40 1.94147 0.00042 0.00000 -0.00205 -0.00204 1.93943 A41 1.90729 -0.00060 0.00000 -0.00224 -0.00224 1.90505 A42 1.91106 -0.00000 0.00000 -0.00228 -0.00227 1.90879 A43 1.87583 -0.00003 0.00000 -0.00062 -0.00062 1.87520 D1 -1.02093 -0.00037 0.00000 -0.00516 -0.00515 -1.02608 D2 3.13742 0.00095 0.00000 0.00092 0.00093 3.13835 D3 1.08644 0.00037 0.00000 -0.00076 -0.00076 1.08568 D4 0.99170 0.00049 0.00000 0.00745 0.00744 0.99914 D5 3.09717 0.00011 0.00000 0.00836 0.00836 3.10553 D6 -1.13671 0.00047 0.00000 0.00906 0.00906 -1.12765 D7 1.14767 0.00031 0.00000 -0.01014 -0.01015 1.13751 D8 -1.00980 0.00028 0.00000 -0.01287 -0.01289 -1.02268 D9 -3.07944 0.00052 0.00000 -0.01251 -0.01251 -3.09195 D10 -3.10341 -0.00005 0.00000 -0.01835 -0.01834 -3.12175 D11 1.02232 -0.00008 0.00000 -0.02108 -0.02107 1.00125 D12 -1.04733 0.00016 0.00000 -0.02071 -0.02069 -1.06802 D13 -2.72982 0.00083 0.00000 0.04665 0.04663 -2.68319 D14 -0.64848 0.00042 0.00000 0.04793 0.04792 -0.60056 D15 1.39280 0.00020 0.00000 0.04733 0.04730 1.44010 D16 1.38344 -0.00013 0.00000 0.03077 0.03078 1.41423 D17 -2.81840 -0.00054 0.00000 0.03204 0.03207 -2.78633 D18 -0.77713 -0.00076 0.00000 0.03144 0.03146 -0.74567 D19 3.07091 -0.00072 0.00000 0.00436 0.00438 3.07529 D20 0.96421 0.00055 0.00000 0.00905 0.00906 0.97327 D21 -1.10352 -0.00038 0.00000 0.00680 0.00679 -1.09672 D22 -1.00850 -0.00020 0.00000 0.01776 0.01778 -0.99072 D23 -3.11520 0.00106 0.00000 0.02245 0.02246 -3.09274 D24 1.10026 0.00014 0.00000 0.02020 0.02020 1.12045 D25 -3.09538 -0.00055 0.00000 -0.00636 -0.00633 -3.10171 D26 -1.00165 -0.00110 0.00000 -0.00463 -0.00460 -1.00625 D27 1.06070 0.00008 0.00000 -0.00287 -0.00283 1.05787 D28 0.97955 0.00073 0.00000 -0.01404 -0.01408 0.96546 D29 3.07328 0.00017 0.00000 -0.01231 -0.01235 3.06093 D30 -1.14756 0.00135 0.00000 -0.01055 -0.01058 -1.15814 D31 3.12209 -0.00004 0.00000 0.00338 0.00337 3.12546 D32 1.03968 -0.00052 0.00000 -0.00251 -0.00251 1.03717 D33 -0.97784 -0.00036 0.00000 -0.00125 -0.00125 -0.97909 D34 -0.96700 0.00020 0.00000 0.00884 0.00884 -0.95816 D35 -3.04940 -0.00028 0.00000 0.00295 0.00295 -3.04645 D36 1.21626 -0.00012 0.00000 0.00422 0.00422 1.22048 D37 1.05618 0.00057 0.00000 0.01052 0.01052 1.06670 D38 -1.02623 0.00008 0.00000 0.00463 0.00464 -1.02159 D39 -3.04375 0.00024 0.00000 0.00590 0.00590 -3.03785 D40 1.03728 -0.00034 0.00000 -0.00996 -0.00996 1.02732 D41 3.11542 0.00052 0.00000 -0.00540 -0.00541 3.11001 D42 -1.11024 0.00038 0.00000 -0.00887 -0.00887 -1.11911 D43 3.10546 -0.00055 0.00000 -0.01084 -0.01084 3.09462 D44 -1.09959 0.00031 0.00000 -0.00628 -0.00629 -1.10588 D45 0.95794 0.00017 0.00000 -0.00975 -0.00975 0.94819 D46 -1.07792 -0.00080 0.00000 -0.01386 -0.01386 -1.09178 D47 1.00021 0.00006 0.00000 -0.00930 -0.00930 0.99091 D48 3.05774 -0.00009 0.00000 -0.01277 -0.01276 3.04498 D49 -0.97930 0.00020 0.00000 0.00418 0.00418 -0.97511 D50 -3.06726 -0.00053 0.00000 -0.00253 -0.00252 -3.06978 D51 1.16560 -0.00015 0.00000 0.00084 0.00084 1.16644 D52 -3.04007 0.00018 0.00000 0.00360 0.00360 -3.03646 D53 1.15515 -0.00055 0.00000 -0.00311 -0.00310 1.15206 D54 -0.89517 -0.00016 0.00000 0.00026 0.00026 -0.89491 D55 1.15657 0.00018 0.00000 0.00280 0.00280 1.15937 D56 -0.93139 -0.00055 0.00000 -0.00390 -0.00390 -0.93529 D57 -2.98171 -0.00017 0.00000 -0.00054 -0.00055 -2.98226 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.075336 0.001800 NO RMS Displacement 0.021363 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.581731 0.000000 3 N 2.863484 3.760302 0.000000 4 C 5.270488 1.464840 2.490228 0.000000 5 C 4.249552 2.448834 1.464740 1.530930 0.000000 6 C 1.424142 6.145134 2.450259 4.887527 3.778759 7 C 1.420642 5.859353 2.463528 4.489276 3.790643 8 C 2.431935 4.851299 1.467227 3.758334 2.443736 9 C 2.441733 4.451342 1.466396 3.179239 2.444719 10 H 6.731706 1.019789 4.039157 2.042810 2.684312 11 H 7.310897 1.018256 4.523270 2.048928 3.341604 12 H 5.172820 2.163250 2.717935 1.105102 2.173314 13 H 5.420355 2.088685 2.730010 1.096010 2.140244 14 H 4.728407 2.663806 2.087537 2.138025 1.093490 15 H 4.524025 2.670545 2.138749 2.172292 1.109549 16 H 2.026909 7.001237 3.409709 5.827278 4.608325 17 H 2.076911 6.227704 2.713919 4.898807 4.057131 18 H 2.021340 6.545691 3.411559 5.229931 4.604773 19 H 2.077274 5.973362 2.764772 4.525687 4.106434 20 H 3.374715 4.812090 2.089674 3.871717 2.645946 21 H 2.714867 5.154493 2.145562 4.248829 2.762797 22 H 3.370536 4.115389 2.097260 2.856017 2.672532 23 H 2.759590 4.713674 2.133488 3.674888 2.732705 6 7 8 9 10 6 C 0.000000 7 C 2.340536 0.000000 8 C 1.526216 2.819830 0.000000 9 C 2.818190 1.529536 2.398293 0.000000 10 H 6.442495 5.993955 5.107988 4.498651 0.000000 11 H 6.911179 6.470557 5.705943 5.122580 1.627894 12 H 5.073249 4.145967 4.154688 2.884118 2.448605 13 H 4.863965 4.694092 3.889013 3.632416 2.936427 14 H 3.956877 4.536493 2.503674 3.348311 3.034731 15 H 4.274512 4.080152 2.916236 2.613318 2.469331 16 H 1.094113 3.264717 2.178376 3.806280 7.278476 17 H 1.101801 2.618840 2.156848 3.216998 6.674767 18 H 3.263629 1.094298 3.788108 2.171502 6.559672 19 H 2.641398 1.102308 3.265636 2.162597 6.262484 20 H 2.164335 3.804435 1.095764 3.342930 5.206441 21 H 2.154426 3.251041 1.108108 2.716561 5.214051 22 H 3.787085 2.153388 3.347152 1.094889 4.150347 23 H 3.284826 2.166537 2.720621 1.108871 4.532359 11 12 13 14 15 11 H 0.000000 12 H 2.449382 0.000000 13 H 2.386610 1.765264 0.000000 14 H 3.593379 3.058788 2.429763 0.000000 15 H 3.617941 2.576138 3.061881 1.763976 0.000000 16 H 7.814968 6.096361 5.797683 4.613504 5.024051 17 H 6.883998 5.073410 4.641644 4.210043 4.770880 18 H 7.118006 4.719309 5.543069 5.438837 4.708549 19 H 6.462292 4.145276 4.496876 4.814934 4.624701 20 H 5.659280 4.505819 3.810923 2.252835 3.288563 21 H 6.092201 4.636385 4.603503 2.800748 2.815049 22 H 4.615830 2.210910 3.357081 3.716537 2.844170 23 H 5.471210 3.421374 4.346067 3.596876 2.438567 16 17 18 19 20 16 H 0.000000 17 H 1.784644 0.000000 18 H 4.040968 3.606011 0.000000 19 H 3.613003 2.436926 1.783696 0.000000 20 H 2.542234 2.471712 4.823475 4.061650 0.000000 21 H 2.468651 3.065247 4.018622 3.965211 1.778526 22 H 4.824374 3.983573 2.535403 2.441647 4.165429 23 H 4.088459 3.954064 2.452036 3.073811 3.717024 21 22 23 21 H 0.000000 22 H 3.728871 0.000000 23 H 2.569682 1.776560 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.769895 0.241123 -0.133487 2 7 0 3.803804 -0.058322 -0.007052 3 7 0 0.048176 -0.204563 0.110187 4 6 0 2.463918 0.268458 0.486585 5 6 0 1.414063 -0.471480 -0.346508 6 6 0 -2.258724 -0.985668 0.378245 7 6 0 -1.889599 1.315656 0.164308 8 6 0 -0.883651 -1.292084 -0.208799 9 6 0 -0.486117 1.066070 -0.390152 10 1 0 3.911255 0.302956 -0.954629 11 1 0 4.506258 0.417080 0.556327 12 1 0 2.242688 1.351120 0.498953 13 1 0 2.381349 -0.080598 1.522239 14 1 0 1.606866 -1.544030 -0.256044 15 1 0 1.543006 -0.219554 -1.419357 16 1 0 -2.986692 -1.758806 0.114798 17 1 0 -2.181279 -0.932157 1.476017 18 1 0 -2.330528 2.207859 -0.290712 19 1 0 -1.831473 1.469319 1.254304 20 1 0 -0.488967 -2.221169 0.217491 21 1 0 -0.989500 -1.443080 -1.301457 22 1 0 0.174453 1.880629 -0.075632 23 1 0 -0.521474 1.075932 -1.498415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1582761 0.7932270 0.7090170 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.4544019233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.758456337 A.U. after 14 cycles Convg = 0.6396D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001694873 RMS 0.000505131 Step number 21 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.23D-01 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -2.57110 0.00248 0.00273 0.00637 0.00679 Eigenvalues --- 0.01228 0.01593 0.03139 0.03749 0.03887 Eigenvalues --- 0.04317 0.04837 0.04997 0.05334 0.05445 Eigenvalues --- 0.05548 0.05632 0.05787 0.06175 0.06237 Eigenvalues --- 0.07565 0.08642 0.08863 0.09202 0.09393 Eigenvalues --- 0.10559 0.10925 0.11576 0.11958 0.12881 Eigenvalues --- 0.12973 0.13908 0.14998 0.16153 0.16774 Eigenvalues --- 0.18473 0.18805 0.22009 0.23315 0.25625 Eigenvalues --- 0.26368 0.27883 0.29223 0.31845 0.32744 Eigenvalues --- 0.34040 0.34248 0.34288 0.34310 0.34413 Eigenvalues --- 0.34454 0.34503 0.34526 0.34601 0.34724 Eigenvalues --- 0.34850 0.35836 0.37653 0.38420 0.41062 Eigenvalues --- 0.42362 0.44031 3.184571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.571101 Eigenvector: 1 R1 0.02865 R2 0.08131 R3 -0.14049 R4 -0.02542 R5 -0.01678 R6 0.04995 R7 0.17950 R8 -0.08167 R9 0.03253 R10 0.01076 R11 0.02179 R12 -0.02488 R13 0.04288 R14 -0.05897 R15 0.00378 R16 0.01554 R17 0.09241 R18 0.01360 R19 -0.00691 R20 0.03618 R21 -0.02632 R22 0.01069 R23 -0.07490 A1 -0.03603 A2 0.06202 A3 0.10362 A4 -0.03704 A5 -0.15309 A6 0.16812 A7 0.02859 A8 0.05332 A9 0.03116 A10 0.07365 A11 -0.08435 A12 -0.06990 A13 -0.00917 A14 -0.08625 A15 -0.00514 A16 0.08995 A17 -0.00040 A18 -0.01902 A19 0.02441 A20 -0.03732 A21 0.05850 A22 0.01698 A23 -0.11874 A24 0.08900 A25 -0.00930 A26 -0.04718 A27 0.05657 A28 0.02021 A29 -0.02393 A30 -0.00972 A31 0.00695 A32 -0.01281 A33 0.20340 A34 -0.11498 A35 -0.18473 A36 0.15074 A37 -0.04834 A38 0.05603 A39 0.09250 A40 -0.13647 A41 -0.05672 A42 0.06069 A43 -0.01776 D1 -0.19922 D2 -0.06976 D3 -0.10064 D4 0.07888 D5 0.05849 D6 0.10926 D7 -0.09615 D8 -0.04920 D9 -0.10758 D10 -0.04660 D11 0.00035 D12 -0.05803 D13 -0.06134 D14 -0.11835 D15 -0.03985 D16 -0.11232 D17 -0.16934 D18 -0.09083 D19 -0.06610 D20 0.04193 D21 0.03969 D22 0.06282 D23 0.17085 D24 0.16861 D25 -0.18615 D26 -0.16283 D27 -0.20881 D28 -0.13443 D29 -0.11112 D30 -0.15709 D31 0.00326 D32 0.06232 D33 0.04364 D34 0.02134 D35 0.08041 D36 0.06173 D37 -0.07445 D38 -0.01539 D39 -0.03407 D40 0.08766 D41 0.21578 D42 0.14037 D43 0.05965 D44 0.18777 D45 0.11236 D46 0.03147 D47 0.15960 D48 0.08419 D49 0.05766 D50 -0.05515 D51 -0.03590 D52 0.03259 D53 -0.08022 D54 -0.06097 D55 0.04499 D56 -0.06783 D57 -0.04857 Cosine: 0.679 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.81164 0.10238 0.08598 Cosine: 0.942 > 0.840 Length: 1.009 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00367220 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69124 -0.00150 0.00057 -0.00052 0.00005 2.69129 R2 2.68462 -0.00033 0.00017 -0.00027 -0.00010 2.68452 R3 2.76815 0.00163 0.00027 0.00268 0.00295 2.77109 R4 1.92712 0.00009 -0.00069 0.00084 0.00015 1.92728 R5 1.92422 0.00004 -0.00071 0.00061 -0.00009 1.92413 R6 2.76796 -0.00169 0.00028 0.00001 0.00029 2.76824 R7 2.77266 -0.00148 0.00051 -0.00026 0.00024 2.77290 R8 2.77109 -0.00099 0.00015 0.00024 0.00040 2.77148 R9 2.89304 0.00042 -0.00001 -0.00004 -0.00005 2.89299 R10 2.08834 -0.00024 -0.00031 -0.00005 -0.00036 2.08798 R11 2.07116 -0.00015 -0.00025 -0.00025 -0.00050 2.07066 R12 2.06640 0.00100 -0.00008 0.00003 -0.00005 2.06635 R13 2.09674 0.00007 -0.00021 0.00021 -0.00000 2.09674 R14 2.88413 -0.00063 -0.00022 0.00019 -0.00002 2.88411 R15 2.06757 -0.00005 -0.00002 0.00013 0.00011 2.06768 R16 2.08210 0.00050 -0.00007 0.00014 0.00007 2.08217 R17 2.89040 -0.00108 -0.00045 0.00011 -0.00034 2.89007 R18 2.06792 0.00003 0.00007 -0.00000 0.00007 2.06799 R19 2.08306 0.00026 -0.00001 0.00011 0.00009 2.08315 R20 2.07069 0.00064 -0.00007 0.00028 0.00021 2.07090 R21 2.09402 0.00011 -0.00003 0.00014 0.00011 2.09413 R22 2.06904 0.00068 0.00013 0.00010 0.00023 2.06927 R23 2.09546 -0.00001 0.00002 0.00007 0.00010 2.09556 A1 1.93245 -0.00032 0.00003 0.00061 0.00064 1.93309 A2 1.90760 0.00090 0.00220 0.00069 0.00291 1.91051 A3 1.91815 -0.00010 0.00107 -0.00067 0.00041 1.91856 A4 1.85044 -0.00040 0.00126 -0.00183 -0.00054 1.84990 A5 1.97075 -0.00081 0.00037 -0.00054 -0.00016 1.97059 A6 1.97282 -0.00037 -0.00002 -0.00019 -0.00021 1.97261 A7 1.91418 0.00102 -0.00018 -0.00013 -0.00030 1.91388 A8 1.91353 -0.00025 0.00028 -0.00024 0.00004 1.91357 A9 1.98825 0.00013 0.00014 0.00136 0.00150 1.98976 A10 1.89262 -0.00003 -0.00011 -0.00056 -0.00067 1.89195 A11 1.92018 0.00001 -0.00040 0.00050 0.00010 1.92028 A12 1.88453 0.00027 0.00017 -0.00026 -0.00009 1.88444 A13 1.86122 -0.00012 -0.00008 -0.00091 -0.00099 1.86022 A14 1.96247 0.00082 -0.00038 0.00038 -0.00001 1.96246 A15 1.89374 0.00007 0.00024 0.00066 0.00090 1.89464 A16 1.94816 -0.00056 0.00041 -0.00066 -0.00024 1.94792 A17 1.88403 -0.00055 0.00000 -0.00071 -0.00071 1.88333 A18 1.91425 -0.00001 -0.00018 0.00041 0.00024 1.91449 A19 1.85689 0.00018 -0.00009 -0.00011 -0.00020 1.85669 A20 1.93705 0.00032 -0.00042 0.00108 0.00066 1.93772 A21 1.85811 0.00012 0.00007 0.00078 0.00085 1.85896 A22 1.91921 -0.00002 -0.00016 0.00010 -0.00006 1.91915 A23 1.94440 -0.00088 0.00052 -0.00018 0.00034 1.94474 A24 1.90674 0.00018 0.00004 -0.00143 -0.00139 1.90535 A25 1.89757 0.00028 -0.00006 -0.00031 -0.00037 1.89720 A26 1.94891 0.00026 -0.00024 0.00054 0.00030 1.94921 A27 1.85443 0.00020 0.00028 0.00045 0.00073 1.85516 A28 1.92345 -0.00017 -0.00004 0.00021 0.00017 1.92362 A29 1.93054 -0.00059 0.00026 -0.00123 -0.00098 1.92956 A30 1.91008 0.00008 0.00006 -0.00009 -0.00004 1.91005 A31 1.89521 0.00021 -0.00031 0.00012 -0.00019 1.89503 A32 1.91746 -0.00082 -0.00032 0.00053 0.00021 1.91768 A33 1.89139 0.00114 -0.00025 0.00064 0.00039 1.89178 A34 1.95632 -0.00015 0.00014 -0.00043 -0.00030 1.95602 A35 1.92315 -0.00081 0.00076 -0.00038 0.00038 1.92353 A36 1.89713 0.00061 -0.00036 -0.00015 -0.00051 1.89662 A37 1.87809 0.00002 0.00007 -0.00024 -0.00016 1.87792 A38 1.93054 -0.00109 -0.00053 0.00008 -0.00045 1.93010 A39 1.90372 0.00075 0.00003 0.00072 0.00074 1.90446 A40 1.93943 0.00066 0.00033 -0.00043 -0.00010 1.93933 A41 1.90505 -0.00027 0.00045 -0.00121 -0.00076 1.90430 A42 1.90879 -0.00001 -0.00000 0.00056 0.00055 1.90934 A43 1.87520 -0.00001 -0.00026 0.00027 0.00001 1.87521 D1 -1.02608 -0.00013 -0.00025 0.00257 0.00232 -1.02376 D2 3.13835 0.00067 -0.00069 0.00168 0.00099 3.13934 D3 1.08568 0.00029 -0.00057 0.00155 0.00097 1.08666 D4 0.99914 0.00045 0.00068 -0.00174 -0.00106 0.99808 D5 3.10553 0.00001 0.00103 -0.00265 -0.00162 3.10391 D6 -1.12765 0.00029 0.00080 -0.00214 -0.00134 -1.12899 D7 1.13751 0.00016 -0.00241 0.00284 0.00043 1.13794 D8 -1.02268 0.00024 -0.00221 0.00138 -0.00082 -1.02350 D9 -3.09195 0.00033 -0.00211 0.00207 -0.00004 -3.09199 D10 -3.12175 0.00013 0.00104 0.00065 0.00169 -3.12006 D11 1.00125 0.00022 0.00125 -0.00081 0.00043 1.00168 D12 -1.06802 0.00030 0.00134 -0.00012 0.00121 -1.06681 D13 -2.68319 0.00011 -0.00103 -0.00414 -0.00516 -2.68835 D14 -0.60056 -0.00001 -0.00110 -0.00436 -0.00545 -0.60601 D15 1.44010 -0.00007 -0.00082 -0.00446 -0.00528 1.43482 D16 1.41423 -0.00031 -0.00108 -0.00337 -0.00445 1.40978 D17 -2.78633 -0.00043 -0.00115 -0.00358 -0.00474 -2.79106 D18 -0.74567 -0.00048 -0.00088 -0.00369 -0.00457 -0.75023 D19 3.07529 -0.00013 -0.00113 0.00148 0.00035 3.07564 D20 0.97327 0.00064 -0.00171 0.00123 -0.00048 0.97279 D21 -1.09672 -0.00002 -0.00171 0.00137 -0.00035 -1.09707 D22 -0.99072 -0.00043 -0.00100 0.00071 -0.00029 -0.99101 D23 -3.09274 0.00034 -0.00158 0.00046 -0.00112 -3.09386 D24 1.12045 -0.00032 -0.00159 0.00060 -0.00099 1.11946 D25 -3.10171 0.00009 0.00155 -0.00083 0.00071 -3.10100 D26 -1.00625 -0.00044 0.00180 -0.00182 -0.00003 -1.00627 D27 1.05787 0.00041 0.00170 -0.00130 0.00039 1.05826 D28 0.96546 0.00064 0.00119 0.00014 0.00133 0.96679 D29 3.06093 0.00011 0.00144 -0.00086 0.00059 3.06152 D30 -1.15814 0.00096 0.00133 -0.00033 0.00100 -1.15713 D31 3.12546 0.00010 -0.00066 -0.00411 -0.00478 3.12068 D32 1.03717 -0.00013 -0.00073 -0.00469 -0.00542 1.03175 D33 -0.97909 -0.00004 -0.00053 -0.00439 -0.00492 -0.98401 D34 -0.95816 0.00010 -0.00057 -0.00219 -0.00276 -0.96091 D35 -3.04645 -0.00014 -0.00064 -0.00277 -0.00340 -3.04985 D36 1.22048 -0.00005 -0.00044 -0.00247 -0.00290 1.21758 D37 1.06670 0.00012 -0.00079 -0.00315 -0.00394 1.06275 D38 -1.02159 -0.00012 -0.00086 -0.00373 -0.00459 -1.02618 D39 -3.03785 -0.00003 -0.00066 -0.00343 -0.00409 -3.04194 D40 1.02732 -0.00009 0.00025 -0.00184 -0.00159 1.02573 D41 3.11001 0.00031 0.00021 -0.00095 -0.00075 3.10926 D42 -1.11911 0.00022 0.00052 -0.00154 -0.00103 -1.12014 D43 3.09462 -0.00029 0.00041 -0.00028 0.00013 3.09475 D44 -1.10588 0.00010 0.00036 0.00061 0.00098 -1.10490 D45 0.94819 0.00002 0.00067 0.00002 0.00069 0.94888 D46 -1.09178 -0.00039 0.00069 -0.00171 -0.00103 -1.09281 D47 0.99091 0.00001 0.00064 -0.00082 -0.00018 0.99073 D48 3.04498 -0.00008 0.00095 -0.00141 -0.00046 3.04451 D49 -0.97511 -0.00017 -0.00098 0.00023 -0.00075 -0.97587 D50 -3.06978 -0.00025 -0.00098 0.00007 -0.00091 -3.07069 D51 1.16644 -0.00007 -0.00092 0.00012 -0.00080 1.16564 D52 -3.03646 -0.00020 -0.00134 0.00012 -0.00122 -3.03769 D53 1.15206 -0.00028 -0.00134 -0.00004 -0.00138 1.15068 D54 -0.89491 -0.00011 -0.00128 0.00001 -0.00127 -0.89618 D55 1.15937 -0.00016 -0.00116 0.00080 -0.00036 1.15901 D56 -0.93529 -0.00023 -0.00115 0.00063 -0.00052 -0.93581 D57 -2.98226 -0.00006 -0.00110 0.00069 -0.00041 -2.98267 Item Value Threshold Converged? Maximum Force 0.001695 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.016936 0.001800 NO RMS Displacement 0.003672 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.583405 0.000000 3 N 2.863628 3.761832 0.000000 4 C 5.269752 1.466399 2.490326 0.000000 5 C 4.249974 2.450112 1.464891 1.530906 0.000000 6 C 1.424171 6.146913 2.450537 4.888948 3.779036 7 C 1.420587 5.860392 2.463169 4.486915 3.790385 8 C 2.432503 4.852720 1.467356 3.759600 2.443840 9 C 2.441788 4.452921 1.466605 3.176647 2.444850 10 H 6.738399 1.019870 4.044828 2.046249 2.688205 11 H 7.312274 1.018207 4.524817 2.050550 3.342807 12 H 5.172271 2.165507 2.719176 1.104913 2.173222 13 H 5.417271 2.089351 2.728104 1.095747 2.139962 14 H 4.730973 2.661619 2.088304 2.137460 1.093466 15 H 4.523928 2.673900 2.138708 2.172444 1.109548 16 H 2.027604 7.003046 3.410156 5.829111 4.608738 17 H 2.076924 6.228795 2.713513 4.900550 4.056613 18 H 2.021858 6.546029 3.410984 5.225890 4.604118 19 H 2.077384 5.973722 2.764114 4.523521 4.105702 20 H 3.375395 4.813584 2.090151 3.875110 2.646170 21 H 2.715603 5.155641 2.145512 4.248822 2.762776 22 H 3.370294 4.117586 2.098069 2.852943 2.673314 23 H 2.759819 4.715371 2.133640 3.671627 2.732883 6 7 8 9 10 6 C 0.000000 7 C 2.341030 0.000000 8 C 1.526204 2.819902 0.000000 9 C 2.818480 1.529358 2.398314 0.000000 10 H 6.447507 6.001471 5.111552 4.506465 0.000000 11 H 6.913408 6.471091 5.707727 5.123537 1.627591 12 H 5.075689 4.144336 4.156052 2.881212 2.453894 13 H 4.864944 4.687602 3.890933 3.626281 2.938433 14 H 3.958891 4.537384 2.506321 3.349604 3.033345 15 H 4.272779 4.080882 2.913626 2.614764 2.475621 16 H 1.094171 3.265505 2.178649 3.806634 7.282627 17 H 1.101840 2.619892 2.155842 3.217650 6.679503 18 H 3.264332 1.094335 3.788244 2.170668 6.567176 19 H 2.642797 1.102357 3.265896 2.162450 6.269633 20 H 2.164680 3.804832 1.095874 3.343334 5.208287 21 H 2.154079 3.250800 1.108168 2.715805 5.216573 22 H 3.787843 2.152762 3.347701 1.095009 4.160155 23 H 3.284310 2.166826 2.720034 1.108922 4.539797 11 12 13 14 15 11 H 0.000000 12 H 2.452435 0.000000 13 H 2.387170 1.764248 0.000000 14 H 3.591339 3.058364 2.430654 0.000000 15 H 3.621071 2.575139 3.061852 1.763825 0.000000 16 H 7.817326 6.098698 5.800120 4.616267 5.021681 17 H 6.885948 5.078027 4.642335 4.209509 4.769113 18 H 7.117400 4.714905 5.534536 5.439742 4.709351 19 H 6.462383 4.145666 4.489560 4.814263 4.625343 20 H 5.661766 4.509686 3.816989 2.254753 3.285169 21 H 6.093362 4.634739 4.604912 2.805261 2.811275 22 H 4.617140 2.207482 3.348778 3.717359 2.847684 23 H 5.471997 3.415784 4.340540 3.599361 2.439666 16 17 18 19 20 16 H 0.000000 17 H 1.784487 0.000000 18 H 4.042157 3.607474 0.000000 19 H 3.614696 2.439130 1.783646 0.000000 20 H 2.542552 2.470809 4.823891 4.062380 0.000000 21 H 2.468772 3.064323 4.018412 3.965218 1.778557 22 H 4.825116 3.984975 2.533353 2.441033 4.166623 23 H 4.087922 3.954015 2.451973 3.074059 3.716561 21 22 23 21 H 0.000000 22 H 3.728444 0.000000 23 H 2.568083 1.776703 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.770183 0.241897 -0.133038 2 7 0 3.805040 -0.060267 -0.005137 3 7 0 0.047794 -0.205050 0.111119 4 6 0 2.463262 0.272871 0.483715 5 6 0 1.413916 -0.472745 -0.344900 6 6 0 -2.259748 -0.985609 0.377790 7 6 0 -1.888975 1.315928 0.163605 8 6 0 -0.884223 -1.292582 -0.207870 9 6 0 -0.485951 1.065326 -0.391066 10 1 0 3.917637 0.292044 -0.955576 11 1 0 4.507416 0.417558 0.556198 12 1 0 2.242442 1.355484 0.488174 13 1 0 2.378860 -0.067791 1.521736 14 1 0 1.609080 -1.544365 -0.248928 15 1 0 1.541717 -0.226391 -1.419179 16 1 0 -2.987864 -1.758735 0.114478 17 1 0 -2.181947 -0.932771 1.475609 18 1 0 -2.328540 2.208511 -0.292080 19 1 0 -1.830346 1.470641 1.253476 20 1 0 -0.490032 -2.221965 0.218509 21 1 0 -0.989621 -1.443578 -1.300632 22 1 0 0.174338 1.880678 -0.077597 23 1 0 -0.521193 1.073586 -1.499397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1579501 0.7930611 0.7087456 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.4015810114 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -421.758471498 A.U. after 8 cycles Convg = 0.4007D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001814567 RMS 0.000485841 Step number 22 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 1.94D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -2.63096 0.00246 0.00269 0.00642 0.00654 Eigenvalues --- 0.01172 0.01599 0.03134 0.03673 0.03843 Eigenvalues --- 0.04380 0.04839 0.05031 0.05328 0.05450 Eigenvalues --- 0.05552 0.05650 0.05825 0.06154 0.06306 Eigenvalues --- 0.07536 0.08731 0.08777 0.09239 0.09340 Eigenvalues --- 0.10726 0.10997 0.11582 0.11889 0.12916 Eigenvalues --- 0.12986 0.13657 0.15021 0.16017 0.17122 Eigenvalues --- 0.18537 0.18923 0.21953 0.23612 0.25370 Eigenvalues --- 0.26260 0.28319 0.29208 0.31950 0.32481 Eigenvalues --- 0.34013 0.34256 0.34287 0.34293 0.34383 Eigenvalues --- 0.34437 0.34464 0.34530 0.34602 0.34730 Eigenvalues --- 0.34845 0.35765 0.36695 0.38253 0.39293 Eigenvalues --- 0.42295 0.44050 1.651601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.630960 Eigenvector: 1 R1 0.02836 R2 0.08355 R3 -0.12691 R4 -0.03084 R5 -0.02374 R6 0.04694 R7 0.17845 R8 -0.08142 R9 0.03383 R10 0.00708 R11 0.01797 R12 -0.02110 R13 0.04143 R14 -0.06300 R15 0.00417 R16 0.01706 R17 0.08617 R18 0.01482 R19 -0.00589 R20 0.04001 R21 -0.02632 R22 0.01587 R23 -0.07554 A1 -0.03521 A2 0.07525 A3 0.10278 A4 -0.04043 A5 -0.15673 A6 0.16621 A7 0.03414 A8 0.05275 A9 0.03373 A10 0.07159 A11 -0.08621 A12 -0.06724 A13 -0.00989 A14 -0.08529 A15 -0.00207 A16 0.08820 A17 -0.00348 A18 -0.01831 A19 0.02438 A20 -0.03691 A21 0.06078 A22 0.01673 A23 -0.12185 A24 0.08916 A25 -0.00869 A26 -0.04655 A27 0.05860 A28 0.01951 A29 -0.02646 A30 -0.00913 A31 0.00688 A32 -0.01613 A33 0.20834 A34 -0.11557 A35 -0.18740 A36 0.15225 A37 -0.04824 A38 0.05125 A39 0.09659 A40 -0.13341 A41 -0.05788 A42 0.06037 A43 -0.01846 D1 -0.19924 D2 -0.06754 D3 -0.10034 D4 0.08091 D5 0.05907 D6 0.11063 D7 -0.09818 D8 -0.05029 D9 -0.10799 D10 -0.04499 D11 0.00289 D12 -0.05481 D13 -0.05989 D14 -0.11820 D15 -0.03875 D16 -0.11384 D17 -0.17214 D18 -0.09269 D19 -0.06684 D20 0.04332 D21 0.03820 D22 0.06120 D23 0.17136 D24 0.16624 D25 -0.18549 D26 -0.16402 D27 -0.20657 D28 -0.13178 D29 -0.11030 D30 -0.15286 D31 0.00328 D32 0.05994 D33 0.04261 D34 0.02290 D35 0.07956 D36 0.06223 D37 -0.07315 D38 -0.01648 D39 -0.03381 D40 0.08523 D41 0.21563 D42 0.13982 D43 0.05806 D44 0.18845 D45 0.11265 D46 0.02898 D47 0.15938 D48 0.08357 D49 0.05766 D50 -0.05644 D51 -0.03543 D52 0.03128 D53 -0.08282 D54 -0.06181 D55 0.04490 D56 -0.06919 D57 -0.04819 Cosine: 0.046 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.11306 -0.92489 -0.07499 -0.12275 0.01753 DIIS coeff's: 0.01439 -0.02235 Cosine: 0.728 > 0.560 Length: 1.366 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00654714 RMS(Int)= 0.00003515 Iteration 2 RMS(Cart)= 0.00003472 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69129 -0.00159 -0.00065 -0.00033 -0.00097 2.69032 R2 2.68452 -0.00039 -0.00013 -0.00017 -0.00029 2.68422 R3 2.77109 0.00047 0.00335 0.00048 0.00383 2.77493 R4 1.92728 -0.00002 0.00098 -0.00036 0.00062 1.92790 R5 1.92413 0.00006 0.00071 -0.00032 0.00039 1.92452 R6 2.76824 -0.00181 -0.00003 0.00012 0.00009 2.76833 R7 2.77290 -0.00160 -0.00073 0.00011 -0.00062 2.77228 R8 2.77148 -0.00114 -0.00006 -0.00003 -0.00011 2.77137 R9 2.89299 0.00040 0.00030 -0.00029 0.00001 2.89300 R10 2.08798 -0.00018 0.00002 -0.00062 -0.00060 2.08738 R11 2.07066 0.00001 -0.00053 -0.00024 -0.00077 2.06989 R12 2.06635 0.00102 0.00018 0.00004 0.00022 2.06657 R13 2.09674 0.00008 0.00036 -0.00007 0.00029 2.09703 R14 2.88411 -0.00058 0.00079 -0.00016 0.00064 2.88475 R15 2.06768 -0.00010 0.00021 -0.00005 0.00016 2.06784 R16 2.08217 0.00051 0.00013 0.00020 0.00033 2.08251 R17 2.89007 -0.00100 0.00009 -0.00014 -0.00004 2.89002 R18 2.06799 0.00002 0.00000 0.00011 0.00011 2.06810 R19 2.08315 0.00023 0.00021 -0.00006 0.00015 2.08330 R20 2.07090 0.00055 0.00052 0.00001 0.00053 2.07143 R21 2.09413 0.00010 0.00002 0.00024 0.00027 2.09440 R22 2.06927 0.00058 0.00016 0.00017 0.00033 2.06960 R23 2.09556 -0.00005 0.00007 -0.00008 -0.00001 2.09555 A1 1.93309 -0.00041 0.00092 -0.00043 0.00041 1.93350 A2 1.91051 0.00037 0.00125 -0.00002 0.00123 1.91174 A3 1.91856 -0.00022 -0.00031 -0.00139 -0.00169 1.91687 A4 1.84990 -0.00017 -0.00205 -0.00032 -0.00236 1.84755 A5 1.97059 -0.00087 -0.00070 -0.00068 -0.00138 1.96921 A6 1.97261 -0.00028 -0.00012 0.00033 0.00024 1.97285 A7 1.91388 0.00098 -0.00076 -0.00086 -0.00170 1.91217 A8 1.91357 -0.00027 0.00014 -0.00067 -0.00054 1.91303 A9 1.98976 -0.00005 0.00267 -0.00139 0.00129 1.99105 A10 1.89195 -0.00001 -0.00191 -0.00056 -0.00248 1.88947 A11 1.92028 0.00013 0.00054 0.00070 0.00124 1.92152 A12 1.88444 0.00027 -0.00038 0.00123 0.00081 1.88525 A13 1.86022 -0.00004 -0.00126 0.00085 -0.00040 1.85983 A14 1.96246 0.00088 0.00117 0.00021 0.00138 1.96384 A15 1.89464 -0.00005 0.00066 0.00015 0.00081 1.89545 A16 1.94792 -0.00054 -0.00094 0.00013 -0.00081 1.94710 A17 1.88333 -0.00049 -0.00112 -0.00084 -0.00196 1.88136 A18 1.91449 -0.00005 0.00053 0.00015 0.00068 1.91517 A19 1.85669 0.00021 -0.00040 0.00017 -0.00023 1.85646 A20 1.93772 0.00032 0.00127 0.00011 0.00133 1.93905 A21 1.85896 0.00004 0.00061 0.00012 0.00075 1.85972 A22 1.91915 -0.00004 -0.00008 0.00035 0.00027 1.91942 A23 1.94474 -0.00091 -0.00012 -0.00037 -0.00048 1.94426 A24 1.90535 0.00031 -0.00144 0.00003 -0.00140 1.90394 A25 1.89720 0.00027 -0.00021 -0.00024 -0.00045 1.89676 A26 1.94921 0.00025 0.00014 0.00051 0.00060 1.94981 A27 1.85516 0.00011 0.00005 0.00066 0.00074 1.85590 A28 1.92362 -0.00018 0.00049 -0.00031 0.00019 1.92381 A29 1.92956 -0.00047 -0.00107 -0.00037 -0.00143 1.92814 A30 1.91005 0.00007 0.00025 -0.00036 -0.00011 1.90994 A31 1.89503 0.00020 0.00014 -0.00013 0.00001 1.89503 A32 1.91768 -0.00082 0.00059 -0.00013 0.00041 1.91809 A33 1.89178 0.00111 0.00121 0.00051 0.00175 1.89352 A34 1.95602 -0.00014 -0.00098 -0.00012 -0.00109 1.95493 A35 1.92353 -0.00083 -0.00012 -0.00069 -0.00079 1.92274 A36 1.89662 0.00067 -0.00054 0.00066 0.00012 1.89674 A37 1.87792 0.00002 -0.00017 -0.00026 -0.00044 1.87749 A38 1.93010 -0.00105 -0.00069 -0.00050 -0.00128 1.92882 A39 1.90446 0.00068 0.00121 0.00075 0.00200 1.90646 A40 1.93933 0.00066 -0.00022 0.00014 -0.00011 1.93922 A41 1.90430 -0.00021 -0.00097 -0.00054 -0.00147 1.90282 A42 1.90934 -0.00007 0.00047 0.00015 0.00064 1.90998 A43 1.87521 -0.00000 0.00026 -0.00000 0.00024 1.87545 D1 -1.02376 -0.00021 0.00415 0.00051 0.00467 -1.01909 D2 3.13934 0.00068 0.00316 0.00083 0.00400 -3.13985 D3 1.08666 0.00036 0.00311 0.00086 0.00396 1.09062 D4 0.99808 0.00046 -0.00150 -0.00029 -0.00181 0.99627 D5 3.10391 0.00010 -0.00271 -0.00003 -0.00274 3.10117 D6 -1.12899 0.00031 -0.00225 0.00003 -0.00221 -1.13120 D7 1.13794 0.00021 -0.00569 0.00459 -0.00111 1.13683 D8 -1.02350 0.00028 -0.00846 0.00519 -0.00327 -1.02677 D9 -3.09199 0.00038 -0.00725 0.00536 -0.00186 -3.09386 D10 -3.12006 0.00009 -0.00757 0.00339 -0.00421 -3.12427 D11 1.00168 0.00016 -0.01035 0.00400 -0.00636 0.99532 D12 -1.06681 0.00026 -0.00914 0.00417 -0.00496 -1.07177 D13 -2.68835 0.00011 -0.00612 -0.00351 -0.00965 -2.69801 D14 -0.60601 0.00001 -0.00636 -0.00433 -0.01071 -0.61672 D15 1.43482 -0.00007 -0.00699 -0.00396 -0.01097 1.42385 D16 1.40978 -0.00028 -0.00438 -0.00204 -0.00641 1.40337 D17 -2.79106 -0.00038 -0.00462 -0.00287 -0.00747 -2.79853 D18 -0.75023 -0.00046 -0.00525 -0.00250 -0.00772 -0.75796 D19 3.07564 -0.00018 0.00062 -0.00066 -0.00003 3.07562 D20 0.97279 0.00064 -0.00034 -0.00005 -0.00039 0.97240 D21 -1.09707 -0.00000 -0.00031 0.00001 -0.00031 -1.09738 D22 -0.99101 -0.00044 -0.00072 -0.00143 -0.00212 -0.99312 D23 -3.09386 0.00039 -0.00167 -0.00082 -0.00248 -3.09634 D24 1.11946 -0.00026 -0.00165 -0.00076 -0.00240 1.11706 D25 -3.10100 0.00003 0.00145 -0.00015 0.00131 -3.09969 D26 -1.00627 -0.00044 0.00061 -0.00064 -0.00003 -1.00630 D27 1.05826 0.00038 0.00151 -0.00009 0.00145 1.05972 D28 0.96679 0.00062 0.00313 0.00120 0.00432 0.97111 D29 3.06152 0.00015 0.00230 0.00070 0.00298 3.06450 D30 -1.15713 0.00097 0.00320 0.00125 0.00447 -1.15267 D31 3.12068 0.00013 -0.00519 -0.00208 -0.00727 3.11341 D32 1.03175 -0.00002 -0.00598 -0.00183 -0.00781 1.02393 D33 -0.98401 0.00002 -0.00518 -0.00164 -0.00682 -0.99083 D34 -0.96091 -0.00004 -0.00129 -0.00383 -0.00513 -0.96604 D35 -3.04985 -0.00019 -0.00209 -0.00358 -0.00567 -3.05552 D36 1.21758 -0.00014 -0.00128 -0.00340 -0.00468 1.21290 D37 1.06275 0.00013 -0.00273 -0.00174 -0.00447 1.05828 D38 -1.02618 -0.00002 -0.00352 -0.00150 -0.00501 -1.03120 D39 -3.04194 0.00003 -0.00271 -0.00131 -0.00402 -3.04596 D40 1.02573 0.00003 -0.00277 0.00086 -0.00193 1.02380 D41 3.10926 0.00036 -0.00097 0.00098 -0.00000 3.10926 D42 -1.12014 0.00030 -0.00158 0.00066 -0.00092 -1.12106 D43 3.09475 -0.00030 -0.00125 0.00084 -0.00042 3.09433 D44 -1.10490 0.00003 0.00055 0.00096 0.00151 -1.10339 D45 0.94888 -0.00003 -0.00006 0.00065 0.00060 0.94948 D46 -1.09281 -0.00033 -0.00252 0.00034 -0.00219 -1.09499 D47 0.99073 -0.00000 -0.00072 0.00046 -0.00026 0.99047 D48 3.04451 -0.00006 -0.00133 0.00014 -0.00117 3.04334 D49 -0.97587 -0.00017 -0.00222 -0.00083 -0.00304 -0.97890 D50 -3.07069 -0.00023 -0.00270 -0.00111 -0.00379 -3.07448 D51 1.16564 -0.00008 -0.00273 -0.00089 -0.00359 1.16204 D52 -3.03769 -0.00017 -0.00168 -0.00174 -0.00341 -3.04110 D53 1.15068 -0.00023 -0.00215 -0.00202 -0.00416 1.14651 D54 -0.89618 -0.00007 -0.00218 -0.00180 -0.00397 -0.90015 D55 1.15901 -0.00017 -0.00134 -0.00113 -0.00247 1.15654 D56 -0.93581 -0.00024 -0.00181 -0.00141 -0.00322 -0.93904 D57 -2.98267 -0.00008 -0.00184 -0.00119 -0.00303 -2.98570 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.027542 0.001800 NO RMS Displacement 0.006546 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.586545 0.000000 3 N 2.864310 3.764047 0.000000 4 C 5.270604 1.468427 2.491515 0.000000 5 C 4.250888 2.451290 1.464938 1.530910 0.000000 6 C 1.423656 6.149110 2.450904 4.892381 3.778730 7 C 1.420431 5.862829 2.462012 4.484969 3.789719 8 C 2.433480 4.852958 1.467026 3.761505 2.442484 9 C 2.442137 4.456110 1.466548 3.174378 2.445036 10 H 6.745085 1.020201 4.049604 2.049134 2.689980 11 H 7.314191 1.018411 4.526544 2.051337 3.343393 12 H 5.176020 2.167932 2.723854 1.104593 2.173893 13 H 5.416759 2.088998 2.728092 1.095341 2.140273 14 H 4.734510 2.656951 2.089020 2.136086 1.093583 15 H 4.523642 2.678246 2.138292 2.173065 1.109702 16 H 2.027782 7.003965 3.410217 5.832329 4.607643 17 H 2.076801 6.231889 2.713938 4.906288 4.056186 18 H 2.022313 6.547822 3.409665 5.221455 4.603253 19 H 2.077441 5.974932 2.761528 4.521408 4.103338 20 H 3.375841 4.814923 2.091349 3.881471 2.645960 21 H 2.717519 5.153431 2.144563 4.247102 2.760384 22 H 3.370021 4.123572 2.099599 2.851292 2.675401 23 H 2.759176 4.718941 2.133506 3.668565 2.733656 6 7 8 9 10 6 C 0.000000 7 C 2.340811 0.000000 8 C 1.526543 2.818799 0.000000 9 C 2.818164 1.529335 2.396558 0.000000 10 H 6.450314 6.010205 5.110610 4.515370 0.000000 11 H 6.916929 6.471127 5.709220 5.123645 1.626572 12 H 5.083110 4.146338 4.159857 2.880869 2.458930 13 H 4.870445 4.681166 3.896539 3.620247 2.939164 14 H 3.960475 4.537772 2.508837 3.351286 3.027435 15 H 4.268269 4.082118 2.906464 2.617137 2.480518 16 H 1.094255 3.265679 2.178673 3.805594 7.282371 17 H 1.102014 2.621907 2.155235 3.219865 6.684265 18 H 3.264343 1.094393 3.787314 2.169660 6.576560 19 H 2.643983 1.102437 3.264768 2.162411 6.278080 20 H 2.164616 3.804430 1.096154 3.343155 5.205914 21 H 2.154572 3.249208 1.108309 2.711734 5.211493 22 H 3.788938 2.151789 3.347510 1.095184 4.174264 23 H 3.280990 2.167269 2.715788 1.108915 4.548269 11 12 13 14 15 11 H 0.000000 12 H 2.451808 0.000000 13 H 2.387236 1.763406 0.000000 14 H 3.588264 3.057935 2.431431 0.000000 15 H 3.623522 2.574790 3.062558 1.763888 0.000000 16 H 7.820278 6.105126 5.807419 4.618062 5.014463 17 H 6.891692 5.091018 4.649168 4.207407 4.766004 18 H 7.115228 4.712503 5.524726 5.440758 4.711453 19 H 6.462160 4.150721 4.481346 4.810840 4.625829 20 H 5.666741 4.518320 3.830116 2.256410 3.277349 21 H 6.091285 4.631823 4.608130 2.810898 2.800501 22 H 4.618719 2.207600 3.340576 3.719386 2.854185 23 H 5.471553 3.411309 4.335212 3.603440 2.442064 16 17 18 19 20 16 H 0.000000 17 H 1.784412 0.000000 18 H 4.042716 3.609804 0.000000 19 H 3.616936 2.442813 1.783762 0.000000 20 H 2.541429 2.469316 4.823551 4.062128 0.000000 21 H 2.469098 3.064151 4.016881 3.963866 1.778611 22 H 4.825427 3.989607 2.529442 2.440865 4.168949 23 H 4.082978 3.953456 2.452634 3.074550 3.713367 21 22 23 21 H 0.000000 22 H 3.724915 0.000000 23 H 2.560442 1.776997 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.771307 0.242197 0.132290 2 7 0 -3.806822 -0.064573 0.003150 3 7 0 -0.047203 -0.204678 -0.113829 4 6 0 -2.463541 0.280413 -0.479404 5 6 0 -1.413629 -0.474068 0.340431 6 6 0 2.261049 -0.985693 -0.376355 7 6 0 1.888859 1.315446 -0.162743 8 6 0 0.883911 -1.292086 0.206695 9 6 0 0.486376 1.063931 0.392816 10 1 0 -3.922842 0.272308 0.959111 11 1 0 -4.508671 0.422979 -0.550803 12 1 0 -2.245772 1.363290 -0.470410 13 1 0 -2.378768 -0.046439 -1.521398 14 1 0 -1.612079 -1.544196 0.233814 15 1 0 -1.539182 -0.238539 1.417557 16 1 0 2.988073 -1.759242 -0.110926 17 1 0 2.184383 -0.935384 -1.474547 18 1 0 2.326925 2.208471 0.293657 19 1 0 1.829175 1.471242 -1.252483 20 1 0 0.491614 -2.222656 -0.219563 21 1 0 0.986770 -1.442095 1.299978 22 1 0 -0.172463 1.881951 0.082652 23 1 0 0.522391 1.067834 1.501140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1611098 0.7926794 0.7082983 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.3593987373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.758498688 A.U. after 14 cycles Convg = 0.6270D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001888971 RMS 0.000455625 Step number 23 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 3.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -2.67470 0.00244 0.00284 0.00601 0.00658 Eigenvalues --- 0.01085 0.01649 0.03122 0.03652 0.03829 Eigenvalues --- 0.04397 0.04867 0.05097 0.05366 0.05480 Eigenvalues --- 0.05544 0.05654 0.05807 0.06178 0.06323 Eigenvalues --- 0.07495 0.08771 0.08835 0.09216 0.09310 Eigenvalues --- 0.10574 0.11078 0.11513 0.11644 0.12952 Eigenvalues --- 0.13195 0.13866 0.15010 0.16056 0.17092 Eigenvalues --- 0.18309 0.18882 0.21902 0.23607 0.24554 Eigenvalues --- 0.26296 0.28313 0.29328 0.31841 0.32309 Eigenvalues --- 0.33872 0.34161 0.34267 0.34306 0.34346 Eigenvalues --- 0.34446 0.34466 0.34525 0.34629 0.34703 Eigenvalues --- 0.34821 0.35446 0.36112 0.38056 0.38752 Eigenvalues --- 0.42537 0.44047 1.027781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.674698 Eigenvector: 1 R1 0.03202 R2 0.08489 R3 -0.14249 R4 -0.03243 R5 -0.02502 R6 0.04634 R7 0.18257 R8 -0.07864 R9 0.02870 R10 0.00812 R11 0.02150 R12 -0.02211 R13 0.04085 R14 -0.06384 R15 0.00352 R16 0.01646 R17 0.08570 R18 0.01507 R19 -0.00754 R20 0.03765 R21 -0.02586 R22 0.01571 R23 -0.07576 A1 -0.03425 A2 0.07106 A3 0.09874 A4 -0.03730 A5 -0.15478 A6 0.16500 A7 0.03432 A8 0.04930 A9 0.03213 A10 0.07369 A11 -0.08437 A12 -0.06675 A13 -0.00878 A14 -0.09156 A15 -0.00110 A16 0.09075 A17 -0.00068 A18 -0.01741 A19 0.02376 A20 -0.03672 A21 0.06077 A22 0.01678 A23 -0.12181 A24 0.08904 A25 -0.00885 A26 -0.04604 A27 0.05868 A28 0.01888 A29 -0.02502 A30 -0.01049 A31 0.00684 A32 -0.01603 A33 0.20732 A34 -0.11430 A35 -0.18635 A36 0.15094 A37 -0.04811 A38 0.05253 A39 0.09538 A40 -0.13332 A41 -0.05629 A42 0.05859 A43 -0.01822 D1 -0.19945 D2 -0.06778 D3 -0.10048 D4 0.07972 D5 0.05998 D6 0.11129 D7 -0.09831 D8 -0.04910 D9 -0.10851 D10 -0.04641 D11 0.00281 D12 -0.05660 D13 -0.06012 D14 -0.11828 D15 -0.03749 D16 -0.11463 D17 -0.17278 D18 -0.09199 D19 -0.06642 D20 0.04295 D21 0.03784 D22 0.06173 D23 0.17110 D24 0.16600 D25 -0.18566 D26 -0.16229 D27 -0.20556 D28 -0.13323 D29 -0.10986 D30 -0.15312 D31 0.00489 D32 0.06221 D33 0.04358 D34 0.02135 D35 0.07866 D36 0.06003 D37 -0.07245 D38 -0.01514 D39 -0.03377 D40 0.08543 D41 0.21510 D42 0.13925 D43 0.05809 D44 0.18776 D45 0.11191 D46 0.02895 D47 0.15862 D48 0.08277 D49 0.05936 D50 -0.05490 D51 -0.03400 D52 0.03158 D53 -0.08267 D54 -0.06178 D55 0.04516 D56 -0.06909 D57 -0.04820 Cosine: -0.004 < 0.410 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.68321 -1.93409 0.23600 0.02842 0.04203 DIIS coeff's: -0.12209 0.09517 -0.02865 Cosine: 0.837 > 0.490 Length: 1.303 GDIIS step was calculated using 8 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01080051 RMS(Int)= 0.00006769 Iteration 2 RMS(Cart)= 0.00008813 RMS(Int)= 0.00002296 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69032 -0.00134 -0.00163 -0.00037 -0.00201 2.68831 R2 2.68422 -0.00034 -0.00020 -0.00045 -0.00066 2.68357 R3 2.77493 -0.00067 0.00456 0.00047 0.00503 2.77996 R4 1.92790 -0.00022 0.00148 -0.00021 0.00127 1.92917 R5 1.92452 -0.00002 0.00122 -0.00010 0.00113 1.92565 R6 2.76833 -0.00189 -0.00021 -0.00064 -0.00085 2.76749 R7 2.77228 -0.00144 -0.00149 -0.00001 -0.00149 2.77079 R8 2.77137 -0.00116 0.00003 -0.00051 -0.00047 2.77090 R9 2.89300 0.00027 -0.00014 0.00001 -0.00013 2.89287 R10 2.08738 -0.00007 -0.00082 -0.00003 -0.00085 2.08653 R11 2.06989 0.00026 -0.00052 -0.00009 -0.00060 2.06929 R12 2.06657 0.00096 0.00062 0.00001 0.00064 2.06721 R13 2.09703 0.00003 0.00059 -0.00010 0.00049 2.09752 R14 2.88475 -0.00064 0.00163 -0.00104 0.00060 2.88535 R15 2.06784 -0.00015 0.00028 -0.00006 0.00023 2.06807 R16 2.08251 0.00044 0.00046 0.00015 0.00061 2.08311 R17 2.89002 -0.00097 0.00099 -0.00103 -0.00005 2.88998 R18 2.06810 0.00001 0.00014 -0.00004 0.00011 2.06821 R19 2.08330 0.00017 0.00014 0.00004 0.00018 2.08348 R20 2.07143 0.00036 0.00099 -0.00018 0.00080 2.07224 R21 2.09440 0.00007 0.00032 0.00013 0.00045 2.09485 R22 2.06960 0.00046 0.00055 -0.00011 0.00044 2.07004 R23 2.09555 -0.00006 -0.00023 0.00018 -0.00005 2.09549 A1 1.93350 -0.00043 0.00121 -0.00099 0.00020 1.93370 A2 1.91174 -0.00006 -0.00080 -0.00018 -0.00105 1.91069 A3 1.91687 -0.00018 -0.00398 0.00041 -0.00364 1.91323 A4 1.84755 0.00004 -0.00485 0.00082 -0.00418 1.84336 A5 1.96921 -0.00080 -0.00181 -0.00056 -0.00235 1.96686 A6 1.97285 -0.00030 0.00082 -0.00010 0.00070 1.97355 A7 1.91217 0.00094 -0.00064 0.00053 -0.00011 1.91206 A8 1.91303 -0.00026 -0.00104 -0.00012 -0.00120 1.91184 A9 1.99105 -0.00025 -0.00001 -0.00070 -0.00073 1.99032 A10 1.88947 0.00016 -0.00215 0.00025 -0.00188 1.88759 A11 1.92152 0.00021 0.00180 0.00063 0.00236 1.92388 A12 1.88525 0.00015 0.00133 -0.00029 0.00103 1.88629 A13 1.85983 0.00003 0.00018 0.00026 0.00047 1.86030 A14 1.96384 0.00071 0.00220 0.00050 0.00270 1.96654 A15 1.89545 -0.00015 0.00057 -0.00007 0.00051 1.89596 A16 1.94710 -0.00038 -0.00116 -0.00014 -0.00131 1.94580 A17 1.88136 -0.00028 -0.00231 -0.00021 -0.00252 1.87884 A18 1.91517 -0.00012 0.00071 -0.00045 0.00026 1.91543 A19 1.85646 0.00020 -0.00018 0.00036 0.00017 1.85663 A20 1.93905 0.00029 0.00193 0.00059 0.00252 1.94157 A21 1.85972 0.00000 0.00081 0.00030 0.00111 1.86083 A22 1.91942 -0.00007 0.00052 0.00026 0.00078 1.92020 A23 1.94426 -0.00091 -0.00094 -0.00168 -0.00262 1.94164 A24 1.90394 0.00042 -0.00164 0.00035 -0.00130 1.90265 A25 1.89676 0.00026 -0.00066 0.00017 -0.00048 1.89627 A26 1.94981 0.00021 0.00124 -0.00069 0.00054 1.95035 A27 1.85590 0.00005 0.00052 0.00068 0.00121 1.85711 A28 1.92381 -0.00018 0.00007 -0.00007 0.00002 1.92383 A29 1.92814 -0.00030 -0.00159 -0.00001 -0.00160 1.92654 A30 1.90994 0.00004 -0.00029 -0.00033 -0.00062 1.90932 A31 1.89503 0.00018 0.00004 0.00047 0.00050 1.89553 A32 1.91809 -0.00081 0.00133 -0.00016 0.00117 1.91926 A33 1.89352 0.00098 0.00298 0.00004 0.00304 1.89656 A34 1.95493 -0.00008 -0.00185 0.00057 -0.00129 1.95364 A35 1.92274 -0.00075 -0.00100 -0.00190 -0.00291 1.91983 A36 1.89674 0.00062 -0.00064 0.00107 0.00043 1.89717 A37 1.87749 0.00003 -0.00089 0.00034 -0.00055 1.87693 A38 1.92882 -0.00091 -0.00064 -0.00058 -0.00121 1.92761 A39 1.90646 0.00052 0.00332 -0.00007 0.00324 1.90971 A40 1.93922 0.00064 -0.00074 0.00079 0.00003 1.93925 A41 1.90282 -0.00008 -0.00183 -0.00058 -0.00237 1.90045 A42 1.90998 -0.00016 -0.00019 0.00000 -0.00020 1.90977 A43 1.87545 0.00001 0.00008 0.00043 0.00051 1.87596 D1 -1.01909 -0.00032 0.00627 -0.00109 0.00519 -1.01390 D2 -3.13985 0.00062 0.00578 0.00042 0.00620 -3.13365 D3 1.09062 0.00035 0.00583 -0.00009 0.00574 1.09636 D4 0.99627 0.00043 -0.00345 0.00262 -0.00085 0.99542 D5 3.10117 0.00022 -0.00436 0.00264 -0.00172 3.09945 D6 -1.13120 0.00036 -0.00399 0.00356 -0.00043 -1.13163 D7 1.13683 0.00021 0.00903 0.00653 0.01554 1.15237 D8 -1.02677 0.00031 0.00767 0.00631 0.01390 -1.01287 D9 -3.09386 0.00033 0.00882 0.00625 0.01504 -3.07882 D10 -3.12427 0.00012 0.00014 0.00765 0.00785 -3.11641 D11 0.99532 0.00023 -0.00122 0.00743 0.00621 1.00153 D12 -1.07177 0.00024 -0.00008 0.00737 0.00735 -1.06442 D13 -2.69801 0.00006 -0.01386 -0.00326 -0.01712 -2.71513 D14 -0.61672 0.00005 -0.01502 -0.00326 -0.01826 -0.63498 D15 1.42385 -0.00002 -0.01557 -0.00294 -0.01850 1.40535 D16 1.40337 -0.00032 -0.01217 -0.00344 -0.01563 1.38774 D17 -2.79853 -0.00034 -0.01333 -0.00343 -0.01677 -2.81530 D18 -0.75796 -0.00041 -0.01389 -0.00312 -0.01701 -0.77496 D19 3.07562 -0.00015 0.00103 0.00176 0.00277 3.07839 D20 0.97240 0.00065 -0.00040 0.00416 0.00375 0.97615 D21 -1.09738 0.00002 -0.00012 0.00338 0.00326 -1.09412 D22 -0.99312 -0.00041 0.00021 0.00162 0.00183 -0.99130 D23 -3.09634 0.00039 -0.00121 0.00402 0.00280 -3.09354 D24 1.11706 -0.00023 -0.00093 0.00323 0.00231 1.11937 D25 -3.09969 -0.00001 -0.00048 -0.00004 -0.00053 -3.10022 D26 -1.00630 -0.00034 -0.00098 -0.00115 -0.00215 -1.00846 D27 1.05972 0.00039 0.00073 -0.00018 0.00053 1.06025 D28 0.97111 0.00053 0.00177 0.00037 0.00215 0.97326 D29 3.06450 0.00019 0.00127 -0.00074 0.00052 3.06502 D30 -1.15267 0.00092 0.00298 0.00022 0.00321 -1.14946 D31 3.11341 0.00020 -0.00729 -0.00089 -0.00819 3.10522 D32 1.02393 0.00015 -0.00782 -0.00098 -0.00879 1.01514 D33 -0.99083 0.00013 -0.00670 -0.00105 -0.00774 -0.99857 D34 -0.96604 -0.00015 -0.00686 -0.00143 -0.00830 -0.97435 D35 -3.05552 -0.00021 -0.00739 -0.00152 -0.00890 -3.06442 D36 1.21290 -0.00023 -0.00626 -0.00159 -0.00785 1.20505 D37 1.05828 0.00007 -0.00492 -0.00095 -0.00587 1.05241 D38 -1.03120 0.00002 -0.00544 -0.00103 -0.00647 -1.03766 D39 -3.04596 -0.00000 -0.00432 -0.00110 -0.00542 -3.05138 D40 1.02380 0.00011 -0.00385 -0.00126 -0.00510 1.01869 D41 3.10926 0.00034 0.00007 -0.00250 -0.00244 3.10682 D42 -1.12106 0.00032 -0.00197 -0.00255 -0.00452 -1.12558 D43 3.09433 -0.00029 -0.00218 -0.00159 -0.00376 3.09057 D44 -1.10339 -0.00006 0.00174 -0.00283 -0.00110 -1.10449 D45 0.94948 -0.00009 -0.00030 -0.00288 -0.00318 0.94630 D46 -1.09499 -0.00027 -0.00464 -0.00219 -0.00683 -1.10183 D47 0.99047 -0.00003 -0.00073 -0.00343 -0.00417 0.98630 D48 3.04334 -0.00006 -0.00277 -0.00349 -0.00626 3.03708 D49 -0.97890 -0.00012 -0.00059 -0.00250 -0.00309 -0.98200 D50 -3.07448 -0.00015 -0.00315 -0.00169 -0.00485 -3.07933 D51 1.16204 -0.00002 -0.00211 -0.00188 -0.00399 1.15805 D52 -3.04110 -0.00012 -0.00100 -0.00291 -0.00391 -3.04501 D53 1.14651 -0.00015 -0.00356 -0.00210 -0.00567 1.14085 D54 -0.90015 -0.00003 -0.00252 -0.00229 -0.00480 -0.90495 D55 1.15654 -0.00018 0.00014 -0.00328 -0.00315 1.15339 D56 -0.93904 -0.00021 -0.00242 -0.00247 -0.00490 -0.94394 D57 -2.98570 -0.00009 -0.00138 -0.00266 -0.00404 -2.98974 Item Value Threshold Converged? Maximum Force 0.001889 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.049207 0.001800 NO RMS Displacement 0.010801 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.588869 0.000000 3 N 2.864834 3.766582 0.000000 4 C 5.270959 1.471091 2.493333 0.000000 5 C 4.250657 2.452353 1.464490 1.530843 0.000000 6 C 1.422592 6.152691 2.451535 4.898651 3.777684 7 C 1.420082 5.864868 2.460756 4.481550 3.788759 8 C 2.434984 4.852609 1.466239 3.764340 2.439547 9 C 2.442277 4.457090 1.466299 3.167760 2.445018 10 H 6.752619 1.020873 4.058226 2.051256 2.697726 11 H 7.315738 1.019008 4.528044 2.051629 3.343367 12 H 5.181090 2.169443 2.731874 1.104145 2.175219 13 H 5.417015 2.089697 2.728686 1.095022 2.140751 14 H 4.738613 2.651015 2.089252 2.134388 1.093921 15 H 4.520274 2.682283 2.137174 2.173389 1.109960 16 H 2.027779 7.004357 3.409334 5.837273 4.603853 17 H 2.076679 6.241542 2.717201 4.920336 4.058049 18 H 2.022949 6.547592 3.408147 5.213169 4.602013 19 H 2.077224 5.977848 2.758140 4.520155 4.100512 20 H 3.375563 4.819755 2.093196 3.893113 2.647041 21 H 2.722240 5.146443 2.143149 4.242611 2.754559 22 H 3.369161 4.129187 2.101896 2.845289 2.679534 23 H 2.757452 4.717656 2.133288 3.658436 2.734116 6 7 8 9 10 6 C 0.000000 7 C 2.339808 0.000000 8 C 1.526861 2.817920 0.000000 9 C 2.817648 1.529311 2.395618 0.000000 10 H 6.457159 6.019488 5.113769 4.523975 0.000000 11 H 6.921443 6.471383 5.709329 5.122155 1.625010 12 H 5.095814 4.149584 4.165969 2.876806 2.455299 13 H 4.882050 4.671248 3.906288 3.607545 2.939659 14 H 3.962414 4.538183 2.511803 3.353978 3.030459 15 H 4.259148 4.084584 2.893769 2.622478 2.492317 16 H 1.094374 3.265377 2.177171 3.803588 7.284330 17 H 1.102336 2.624436 2.154796 3.223912 6.697570 18 H 3.263847 1.094449 3.787316 2.168525 6.584185 19 H 2.643473 1.102532 3.261904 2.162002 6.288696 20 H 2.163100 3.803038 1.096580 3.344058 5.213022 21 H 2.155344 3.250876 1.108548 2.710901 5.207069 22 H 3.789838 2.150193 3.348258 1.095415 4.188848 23 H 3.277128 2.167078 2.713436 1.108888 4.553986 11 12 13 14 15 11 H 0.000000 12 H 2.452730 0.000000 13 H 2.382548 1.763101 0.000000 14 H 3.580955 3.057863 2.432553 0.000000 15 H 3.628151 2.573692 3.063322 1.764477 0.000000 16 H 7.822527 6.115169 5.821612 4.619017 4.998698 17 H 6.903270 5.116971 4.667057 4.205929 4.762187 18 H 7.112043 4.707377 5.508273 5.442471 4.715763 19 H 6.464014 4.162727 4.470479 4.804828 4.628258 20 H 5.673011 4.533382 3.852516 2.260632 3.266446 21 H 6.084592 4.626196 4.612429 2.816892 2.780760 22 H 4.620548 2.204087 3.321902 3.722808 2.869386 23 H 5.467520 3.396428 4.322423 3.611330 2.446363 16 17 18 19 20 16 H 0.000000 17 H 1.784460 0.000000 18 H 4.043207 3.612344 0.000000 19 H 3.618525 2.445866 1.784204 0.000000 20 H 2.537745 2.464761 4.823085 4.057886 0.000000 21 H 2.466530 3.064205 4.020071 3.963657 1.778786 22 H 4.824978 3.996239 2.524076 2.440068 4.172562 23 H 4.076133 3.954148 2.452659 3.074383 3.713443 21 22 23 21 H 0.000000 22 H 3.724695 0.000000 23 H 2.557658 1.777492 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.771709 0.244084 0.135367 2 7 0 -3.808325 -0.070621 0.003799 3 7 0 -0.046168 -0.205334 -0.119333 4 6 0 -2.464003 0.291534 -0.471335 5 6 0 -1.412463 -0.478624 0.331535 6 6 0 2.264519 -0.984392 -0.371953 7 6 0 1.888031 1.315327 -0.161591 8 6 0 0.883783 -1.292266 0.202580 9 6 0 0.484890 1.062337 0.391567 10 1 0 -3.929985 0.256931 0.963012 11 1 0 -4.510044 0.423246 -0.545804 12 1 0 -2.251901 1.374608 -0.438175 13 1 0 -2.379776 -0.011532 -1.520206 14 1 0 -1.615152 -1.546171 0.205351 15 1 0 -1.534408 -0.262660 1.413432 16 1 0 2.988890 -1.758268 -0.099815 17 1 0 2.194055 -0.938398 -1.471072 18 1 0 2.322317 2.209987 0.295351 19 1 0 1.829455 1.470164 -1.251624 20 1 0 0.497509 -2.223756 -0.228240 21 1 0 0.979889 -1.444707 1.296382 22 1 0 -0.171433 1.883097 0.082491 23 1 0 0.519825 1.062988 1.499904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1661835 0.7925067 0.7077364 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.3419818108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.758554669 A.U. after 10 cycles Convg = 0.7383D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001875180 RMS 0.000421123 Step number 24 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.81D+00 RLast= 6.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -2.67839 0.00236 0.00287 0.00518 0.00664 Eigenvalues --- 0.00961 0.01647 0.03112 0.03820 0.03993 Eigenvalues --- 0.04493 0.04849 0.05118 0.05448 0.05540 Eigenvalues --- 0.05595 0.05674 0.05801 0.06187 0.06379 Eigenvalues --- 0.07380 0.08772 0.08972 0.09097 0.09327 Eigenvalues --- 0.10060 0.11039 0.11521 0.11717 0.12964 Eigenvalues --- 0.13204 0.14032 0.15097 0.16085 0.17164 Eigenvalues --- 0.17926 0.18999 0.21478 0.23080 0.24301 Eigenvalues --- 0.26321 0.28288 0.29354 0.31168 0.32783 Eigenvalues --- 0.33787 0.34206 0.34264 0.34317 0.34346 Eigenvalues --- 0.34464 0.34485 0.34523 0.34623 0.34649 Eigenvalues --- 0.34787 0.35536 0.36186 0.38279 0.38640 Eigenvalues --- 0.42185 0.44042 0.883251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.678391 Eigenvector: 1 R1 0.03161 R2 0.08503 R3 -0.14095 R4 -0.03008 R5 -0.02333 R6 0.04621 R7 0.18282 R8 -0.07724 R9 0.02763 R10 0.00856 R11 0.02171 R12 -0.02196 R13 0.04123 R14 -0.06364 R15 0.00373 R16 0.01662 R17 0.08603 R18 0.01516 R19 -0.00772 R20 0.03818 R21 -0.02558 R22 0.01616 R23 -0.07589 A1 -0.03332 A2 0.07162 A3 0.09752 A4 -0.03711 A5 -0.15492 A6 0.16521 A7 0.03484 A8 0.04781 A9 0.03283 A10 0.07376 A11 -0.08391 A12 -0.06608 A13 -0.00869 A14 -0.09255 A15 -0.00018 A16 0.09042 A17 -0.00092 A18 -0.01664 A19 0.02368 A20 -0.03577 A21 0.06121 A22 0.01668 A23 -0.12213 A24 0.08781 A25 -0.00871 A26 -0.04586 A27 0.05917 A28 0.01891 A29 -0.02559 A30 -0.01093 A31 0.00709 A32 -0.01590 A33 0.20829 A34 -0.11469 A35 -0.18673 A36 0.15080 A37 -0.04802 A38 0.05235 A39 0.09633 A40 -0.13359 A41 -0.05693 A42 0.05876 A43 -0.01800 D1 -0.19881 D2 -0.06746 D3 -0.10065 D4 0.07937 D5 0.05932 D6 0.11135 D7 -0.09772 D8 -0.04847 D9 -0.10816 D10 -0.04727 D11 0.00198 D12 -0.05771 D13 -0.05980 D14 -0.11840 D15 -0.03739 D16 -0.11466 D17 -0.17326 D18 -0.09224 D19 -0.06627 D20 0.04280 D21 0.03755 D22 0.06237 D23 0.17144 D24 0.16618 D25 -0.18564 D26 -0.16256 D27 -0.20561 D28 -0.13334 D29 -0.11025 D30 -0.15330 D31 0.00510 D32 0.06196 D33 0.04312 D34 0.02184 D35 0.07870 D36 0.05986 D37 -0.07193 D38 -0.01507 D39 -0.03391 D40 0.08460 D41 0.21500 D42 0.13881 D43 0.05796 D44 0.18836 D45 0.11217 D46 0.02815 D47 0.15855 D48 0.08236 D49 0.05984 D50 -0.05488 D51 -0.03393 D52 0.03169 D53 -0.08303 D54 -0.06207 D55 0.04552 D56 -0.06920 D57 -0.04825 DIIS coeff's: 3.97777 -4.74968 -0.82161 1.84890 0.47366 DIIS coeff's: 0.22405 0.08707 -0.02213 -0.01803 Cosine: 0.749 > 0.410 Length: 2.402 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02073370 RMS(Int)= 0.00023166 Iteration 2 RMS(Cart)= 0.00031417 RMS(Int)= 0.00004158 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68831 -0.00090 -0.00238 0.00026 -0.00209 2.68622 R2 2.68357 -0.00021 -0.00061 0.00073 0.00013 2.68370 R3 2.77996 -0.00188 0.00301 -0.00221 0.00080 2.78076 R4 1.92917 -0.00062 -0.00040 0.00063 0.00023 1.92940 R5 1.92565 -0.00032 0.00012 0.00043 0.00055 1.92620 R6 2.76749 -0.00169 -0.00212 -0.00059 -0.00271 2.76477 R7 2.77079 -0.00113 -0.00235 -0.00004 -0.00239 2.76840 R8 2.77090 -0.00116 -0.00216 -0.00016 -0.00235 2.76855 R9 2.89287 0.00020 0.00022 -0.00009 0.00013 2.89300 R10 2.08653 0.00004 -0.00172 0.00124 -0.00048 2.08605 R11 2.06929 0.00043 -0.00068 0.00098 0.00030 2.06959 R12 2.06721 0.00074 0.00129 0.00013 0.00142 2.06863 R13 2.09752 -0.00003 0.00032 0.00036 0.00068 2.09820 R14 2.88535 -0.00059 0.00049 0.00032 0.00082 2.88617 R15 2.06807 -0.00020 0.00008 0.00006 0.00015 2.06822 R16 2.08311 0.00031 0.00073 -0.00015 0.00058 2.08370 R17 2.88998 -0.00089 -0.00132 0.00009 -0.00125 2.88873 R18 2.06821 -0.00002 0.00020 -0.00014 0.00006 2.06827 R19 2.08348 0.00011 0.00013 0.00012 0.00025 2.08373 R20 2.07224 0.00009 0.00071 0.00002 0.00074 2.07297 R21 2.09485 0.00000 0.00039 -0.00024 0.00015 2.09500 R22 2.07004 0.00025 0.00051 -0.00026 0.00025 2.07029 R23 2.09549 -0.00002 -0.00014 0.00012 -0.00002 2.09548 A1 1.93370 -0.00046 -0.00167 -0.00002 -0.00174 1.93196 A2 1.91069 -0.00027 -0.00320 0.00243 -0.00065 1.91004 A3 1.91323 -0.00006 -0.00351 0.00013 -0.00326 1.90996 A4 1.84336 0.00024 -0.00189 0.00114 -0.00048 1.84288 A5 1.96686 -0.00064 -0.00308 -0.00241 -0.00540 1.96146 A6 1.97355 -0.00030 0.00155 -0.00074 0.00088 1.97443 A7 1.91206 0.00077 -0.00001 -0.00128 -0.00137 1.91069 A8 1.91184 -0.00023 -0.00089 -0.00232 -0.00320 1.90864 A9 1.99032 -0.00032 -0.00572 0.00284 -0.00286 1.98746 A10 1.88759 0.00024 -0.00204 0.00154 -0.00052 1.88707 A11 1.92388 0.00020 0.00328 -0.00063 0.00269 1.92656 A12 1.88629 0.00007 0.00217 -0.00005 0.00208 1.88837 A13 1.86030 0.00007 0.00358 -0.00139 0.00216 1.86246 A14 1.96654 0.00048 0.00534 -0.00023 0.00511 1.97165 A15 1.89596 -0.00025 -0.00170 -0.00007 -0.00178 1.89418 A16 1.94580 -0.00016 -0.00030 0.00010 -0.00021 1.94558 A17 1.87884 -0.00007 -0.00286 -0.00055 -0.00339 1.87544 A18 1.91543 -0.00017 -0.00150 0.00082 -0.00068 1.91475 A19 1.85663 0.00016 0.00065 -0.00009 0.00055 1.85718 A20 1.94157 0.00015 0.00193 -0.00002 0.00189 1.94347 A21 1.86083 -0.00007 -0.00033 0.00035 0.00004 1.86086 A22 1.92020 -0.00011 0.00100 -0.00027 0.00071 1.92091 A23 1.94164 -0.00074 -0.00520 -0.00041 -0.00558 1.93605 A24 1.90265 0.00055 0.00224 -0.00017 0.00207 1.90471 A25 1.89627 0.00020 0.00026 0.00053 0.00081 1.89709 A26 1.95035 0.00017 -0.00171 -0.00023 -0.00200 1.94835 A27 1.85711 -0.00005 0.00088 0.00088 0.00178 1.85889 A28 1.92383 -0.00019 -0.00037 -0.00069 -0.00106 1.92277 A29 1.92654 -0.00010 0.00117 0.00024 0.00143 1.92797 A30 1.90932 0.00005 -0.00073 -0.00056 -0.00129 1.90803 A31 1.89553 0.00011 0.00087 0.00042 0.00130 1.89682 A32 1.91926 -0.00069 0.00061 -0.00035 0.00021 1.91947 A33 1.89656 0.00066 0.00416 0.00001 0.00418 1.90074 A34 1.95364 0.00000 -0.00112 -0.00042 -0.00153 1.95210 A35 1.91983 -0.00055 -0.00468 -0.00088 -0.00552 1.91431 A36 1.89717 0.00052 0.00090 0.00096 0.00186 1.89903 A37 1.87693 0.00005 -0.00001 0.00068 0.00065 1.87759 A38 1.92761 -0.00068 -0.00375 -0.00036 -0.00423 1.92338 A39 1.90971 0.00022 0.00430 -0.00041 0.00394 1.91365 A40 1.93925 0.00059 0.00239 -0.00061 0.00174 1.94099 A41 1.90045 0.00011 -0.00056 0.00092 0.00041 1.90086 A42 1.90977 -0.00024 -0.00254 -0.00066 -0.00318 1.90660 A43 1.87596 0.00001 0.00028 0.00118 0.00144 1.87740 D1 -1.01390 -0.00038 0.00283 0.00102 0.00385 -1.01005 D2 -3.13365 0.00047 0.00823 0.00131 0.00954 -3.12410 D3 1.09636 0.00033 0.00758 0.00061 0.00818 1.10454 D4 0.99542 0.00040 0.00611 -0.00078 0.00531 1.00074 D5 3.09945 0.00035 0.00711 -0.00006 0.00704 3.10650 D6 -1.13163 0.00035 0.00846 0.00058 0.00904 -1.12259 D7 1.15237 0.00008 0.02352 0.00493 0.02849 1.18086 D8 -1.01287 0.00023 0.02392 0.00550 0.02952 -0.98335 D9 -3.07882 0.00018 0.02438 0.00445 0.02891 -3.04991 D10 -3.11641 0.00018 0.01810 0.00773 0.02573 -3.09068 D11 1.00153 0.00033 0.01851 0.00830 0.02676 1.02828 D12 -1.06442 0.00028 0.01896 0.00726 0.02615 -1.03827 D13 -2.71513 0.00000 -0.03033 -0.00439 -0.03473 -2.74986 D14 -0.63498 0.00004 -0.03170 -0.00527 -0.03699 -0.67198 D15 1.40535 -0.00001 -0.03215 -0.00537 -0.03753 1.36781 D16 1.38774 -0.00027 -0.02914 -0.00010 -0.02921 1.35853 D17 -2.81530 -0.00023 -0.03051 -0.00098 -0.03148 -2.84677 D18 -0.77496 -0.00028 -0.03096 -0.00108 -0.03202 -0.80699 D19 3.07839 -0.00013 0.00133 0.00124 0.00258 3.08097 D20 0.97615 0.00055 0.00409 0.00252 0.00662 0.98278 D21 -1.09412 0.00007 0.00214 0.00193 0.00406 -1.09006 D22 -0.99130 -0.00041 0.00114 -0.00257 -0.00140 -0.99270 D23 -3.09354 0.00027 0.00390 -0.00129 0.00264 -3.09090 D24 1.11937 -0.00021 0.00195 -0.00188 0.00008 1.11945 D25 -3.10022 -0.00004 0.00424 -0.00187 0.00234 -3.09788 D26 -1.00846 -0.00018 0.00395 -0.00121 0.00271 -1.00575 D27 1.06025 0.00034 0.00842 -0.00038 0.00807 1.06831 D28 0.97326 0.00043 0.00701 0.00291 0.00992 0.98317 D29 3.06502 0.00028 0.00673 0.00357 0.01028 3.07530 D30 -1.14946 0.00080 0.01120 0.00440 0.01564 -1.13382 D31 3.10522 0.00019 -0.00483 -0.00417 -0.00900 3.09622 D32 1.01514 0.00026 -0.00405 -0.00357 -0.00762 1.00752 D33 -0.99857 0.00020 -0.00247 -0.00359 -0.00606 -1.00463 D34 -0.97435 -0.00024 -0.01040 -0.00265 -0.01305 -0.98740 D35 -3.06442 -0.00017 -0.00961 -0.00205 -0.01167 -3.07609 D36 1.20505 -0.00023 -0.00804 -0.00207 -0.01011 1.19494 D37 1.05241 -0.00001 -0.00311 -0.00469 -0.00779 1.04462 D38 -1.03766 0.00006 -0.00232 -0.00409 -0.00641 -1.04407 D39 -3.05138 -0.00000 -0.00074 -0.00411 -0.00485 -3.05623 D40 1.01869 0.00022 -0.00624 0.00093 -0.00533 1.01336 D41 3.10682 0.00027 -0.00367 0.00017 -0.00350 3.10332 D42 -1.12558 0.00032 -0.00582 0.00105 -0.00477 -1.13035 D43 3.09057 -0.00024 -0.00879 0.00109 -0.00771 3.08286 D44 -1.10449 -0.00020 -0.00622 0.00033 -0.00588 -1.11036 D45 0.94630 -0.00015 -0.00837 0.00121 -0.00715 0.93915 D46 -1.10183 -0.00010 -0.01019 0.00139 -0.00883 -1.11066 D47 0.98630 -0.00006 -0.00762 0.00063 -0.00700 0.97930 D48 3.03708 -0.00001 -0.00977 0.00151 -0.00827 3.02881 D49 -0.98200 -0.00013 -0.01103 -0.00143 -0.01245 -0.99444 D50 -3.07933 -0.00006 -0.01370 -0.00130 -0.01497 -3.09429 D51 1.15805 0.00000 -0.01228 -0.00287 -0.01513 1.14292 D52 -3.04501 -0.00011 -0.01180 -0.00254 -0.01434 -3.05935 D53 1.14085 -0.00004 -0.01447 -0.00240 -0.01686 1.12399 D54 -0.90495 0.00002 -0.01305 -0.00398 -0.01702 -0.92198 D55 1.15339 -0.00022 -0.01315 -0.00286 -0.01601 1.13738 D56 -0.94394 -0.00014 -0.01582 -0.00272 -0.01853 -0.96247 D57 -2.98974 -0.00009 -0.01440 -0.00429 -0.01869 -3.00843 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.091773 0.001800 NO RMS Displacement 0.020732 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.584547 0.000000 3 N 2.863349 3.766209 0.000000 4 C 5.268508 1.471515 2.496437 0.000000 5 C 4.247035 2.449981 1.463056 1.530912 0.000000 6 C 1.421487 6.153240 2.451047 4.907984 3.773393 7 C 1.420153 5.858721 2.455585 4.471272 3.783866 8 C 2.436025 4.847694 1.464974 3.769176 2.432909 9 C 2.440129 4.450670 1.465054 3.154294 2.443489 10 H 6.755389 1.020996 4.067756 2.051274 2.707829 11 H 7.313156 1.019302 4.527685 2.049972 3.340173 12 H 5.184449 2.167659 2.744327 1.103890 2.177045 13 H 5.417088 2.089801 2.731557 1.095181 2.142475 14 H 4.741210 2.641616 2.087277 2.132455 1.094673 15 H 4.512913 2.681411 2.136045 2.173219 1.110320 16 H 2.026918 6.999616 3.406021 5.844223 4.594542 17 H 2.076462 6.256092 2.723097 4.945992 4.060831 18 H 2.024347 6.539442 3.405153 5.196014 4.600383 19 H 2.076636 5.970288 2.743844 4.510395 4.087181 20 H 3.373638 4.825208 2.095424 3.913250 2.646151 21 H 2.727675 5.129260 2.141019 4.234010 2.743920 22 H 3.368258 4.125046 2.103751 2.828398 2.680782 23 H 2.745293 4.712616 2.133431 3.644004 2.738087 6 7 8 9 10 6 C 0.000000 7 C 2.337550 0.000000 8 C 1.527295 2.815282 0.000000 9 C 2.815689 1.528651 2.392406 0.000000 10 H 6.461975 6.024774 5.113544 4.529299 0.000000 11 H 6.924588 6.466166 5.705752 5.116389 1.625045 12 H 5.114257 4.149250 4.174245 2.866226 2.442821 13 H 4.903307 4.650750 3.926370 3.585262 2.938873 14 H 3.961346 4.533825 2.514506 3.356091 3.038926 15 H 4.241538 4.089753 2.868866 2.633393 2.505779 16 H 1.094453 3.263773 2.173611 3.797590 7.280480 17 H 1.102645 2.626331 2.156931 3.231075 6.716750 18 H 3.262950 1.094480 3.788627 2.169001 6.589358 19 H 2.636034 1.102662 3.250018 2.160575 6.294108 20 H 2.159748 3.798512 1.096970 3.343450 5.221143 21 H 2.157165 3.252639 1.108627 2.706391 5.192914 22 H 3.792309 2.150017 3.347629 1.095550 4.197578 23 H 3.264286 2.164148 2.704097 1.108879 4.560098 11 12 13 14 15 11 H 0.000000 12 H 2.457002 0.000000 13 H 2.370525 1.764444 0.000000 14 H 3.565495 3.058138 2.434361 0.000000 15 H 3.631946 2.571492 3.064739 1.765729 0.000000 16 H 7.821449 6.128218 5.847974 4.616912 4.967972 17 H 6.921505 5.161421 4.702328 4.200218 4.755376 18 H 7.103142 4.693385 5.476145 5.444350 4.730087 19 H 6.458680 4.177416 4.444034 4.781738 4.628990 20 H 5.679411 4.557646 3.894887 2.263565 3.241958 21 H 6.068785 4.612182 4.622229 2.828594 2.743969 22 H 4.616797 2.190825 3.286168 3.722344 2.891629 23 H 5.463500 3.372045 4.303946 3.627080 2.461336 16 17 18 19 20 16 H 0.000000 17 H 1.785295 0.000000 18 H 4.043452 3.612182 0.000000 19 H 3.615320 2.441620 1.785164 0.000000 20 H 2.531207 2.459940 4.822207 4.041522 0.000000 21 H 2.461264 3.066593 4.028409 3.957352 1.779589 22 H 4.823533 4.011232 2.518673 2.445471 4.176120 23 H 4.055204 3.951125 2.456340 3.072620 3.708640 21 22 23 21 H 0.000000 22 H 3.719238 0.000000 23 H 2.545214 1.778529 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.769542 0.249456 0.143401 2 7 0 -3.805411 -0.078776 0.007297 3 7 0 -0.043906 -0.206866 -0.130554 4 6 0 -2.464304 0.310216 -0.456892 5 6 0 -1.409386 -0.488934 0.312653 6 6 0 2.270012 -0.980546 -0.364723 7 6 0 1.882433 1.315683 -0.161613 8 6 0 0.884149 -1.292199 0.196423 9 6 0 0.480547 1.057901 0.390690 10 1 0 -3.934938 0.232513 0.971016 11 1 0 -4.509904 0.416856 -0.537693 12 1 0 -2.260487 1.392223 -0.377564 13 1 0 -2.382706 0.051348 -1.517906 14 1 0 -1.616516 -1.550978 0.146911 15 1 0 -1.527554 -0.312689 1.402508 16 1 0 2.990456 -1.753127 -0.078529 17 1 0 2.213607 -0.940120 -1.465182 18 1 0 2.311703 2.215962 0.289064 19 1 0 1.823572 1.460797 -1.253099 20 1 0 0.509017 -2.224922 -0.242495 21 1 0 0.968339 -1.447337 1.290908 22 1 0 -0.176632 1.881120 0.089599 23 1 0 0.520226 1.049477 1.498827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1765055 0.7937060 0.7080641 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.5858220122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.758667139 A.U. after 10 cycles Convg = 0.7662D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001653389 RMS 0.000247309 Step number 25 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.73D+00 RLast= 1.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -2.68311 0.00222 0.00272 0.00472 0.00662 Eigenvalues --- 0.00834 0.01660 0.03112 0.03823 0.04224 Eigenvalues --- 0.04644 0.04851 0.05131 0.05461 0.05541 Eigenvalues --- 0.05649 0.05789 0.06035 0.06203 0.06279 Eigenvalues --- 0.07207 0.08488 0.08857 0.09136 0.09435 Eigenvalues --- 0.09545 0.10951 0.11554 0.11845 0.12956 Eigenvalues --- 0.13160 0.14206 0.15145 0.16782 0.17130 Eigenvalues --- 0.17855 0.19048 0.21377 0.22588 0.24222 Eigenvalues --- 0.26330 0.28351 0.28992 0.30506 0.32778 Eigenvalues --- 0.33907 0.34243 0.34285 0.34324 0.34350 Eigenvalues --- 0.34465 0.34503 0.34567 0.34574 0.34721 Eigenvalues --- 0.34802 0.35565 0.36343 0.38460 0.39205 Eigenvalues --- 0.41273 0.44043 0.659981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.683108 Eigenvector: 1 R1 0.03398 R2 0.08585 R3 -0.13736 R4 -0.03003 R5 -0.02388 R6 0.05002 R7 0.18607 R8 -0.07446 R9 0.02705 R10 0.00804 R11 0.02069 R12 -0.02358 R13 0.04103 R14 -0.06266 R15 0.00409 R16 0.01595 R17 0.08753 R18 0.01533 R19 -0.00803 R20 0.03791 R21 -0.02562 R22 0.01590 R23 -0.07595 A1 -0.03185 A2 0.07344 A3 0.09805 A4 -0.03740 A5 -0.15336 A6 0.16566 A7 0.03379 A8 0.04842 A9 0.03336 A10 0.07318 A11 -0.08433 A12 -0.06602 A13 -0.00833 A14 -0.09428 A15 0.00052 A16 0.09125 A17 -0.00059 A18 -0.01631 A19 0.02331 A20 -0.03577 A21 0.06127 A22 0.01632 A23 -0.12057 A24 0.08656 A25 -0.00909 A26 -0.04634 A27 0.05919 A28 0.01938 A29 -0.02538 A30 -0.01094 A31 0.00672 A32 -0.01434 A33 0.20706 A34 -0.11491 A35 -0.18552 A36 0.14991 A37 -0.04788 A38 0.05395 A39 0.09563 A40 -0.13448 A41 -0.05742 A42 0.05933 A43 -0.01808 D1 -0.19804 D2 -0.06875 D3 -0.10146 D4 0.07886 D5 0.05868 D6 0.11065 D7 -0.09824 D8 -0.04914 D9 -0.10887 D10 -0.04758 D11 0.00153 D12 -0.05820 D13 -0.05998 D14 -0.11871 D15 -0.03751 D16 -0.11404 D17 -0.17278 D18 -0.09157 D19 -0.06633 D20 0.04134 D21 0.03719 D22 0.06310 D23 0.17077 D24 0.16662 D25 -0.18513 D26 -0.16221 D27 -0.20699 D28 -0.13343 D29 -0.11051 D30 -0.15529 D31 0.00481 D32 0.06145 D33 0.04266 D34 0.02265 D35 0.07929 D36 0.06050 D37 -0.07206 D38 -0.01542 D39 -0.03421 D40 0.08374 D41 0.21422 D42 0.13781 D43 0.05862 D44 0.18909 D45 0.11268 D46 0.02816 D47 0.15864 D48 0.08223 D49 0.05950 D50 -0.05505 D51 -0.03420 D52 0.03155 D53 -0.08300 D54 -0.06215 D55 0.04573 D56 -0.06882 D57 -0.04797 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.75401 -0.50343 -1.22203 0.97145 Cosine: 0.951 > 0.710 Length: 1.195 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01499797 RMS(Int)= 0.00012089 Iteration 2 RMS(Cart)= 0.00016453 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68622 -0.00022 -0.00113 0.00026 -0.00086 2.68536 R2 2.68370 -0.00007 0.00022 -0.00007 0.00015 2.68385 R3 2.78076 -0.00165 -0.00186 -0.00025 -0.00211 2.77865 R4 1.92940 -0.00073 -0.00011 -0.00096 -0.00107 1.92833 R5 1.92620 -0.00049 0.00033 -0.00091 -0.00058 1.92562 R6 2.76477 -0.00068 -0.00234 0.00079 -0.00155 2.76323 R7 2.76840 -0.00037 -0.00157 0.00069 -0.00087 2.76753 R8 2.76855 -0.00042 -0.00179 0.00106 -0.00073 2.76782 R9 2.89300 0.00021 0.00006 0.00089 0.00095 2.89396 R10 2.08605 0.00006 0.00001 -0.00016 -0.00015 2.08590 R11 2.06959 0.00027 0.00082 -0.00034 0.00048 2.07007 R12 2.06863 0.00028 0.00102 -0.00024 0.00078 2.06941 R13 2.09820 -0.00008 0.00035 -0.00007 0.00029 2.09849 R14 2.88617 -0.00037 0.00015 -0.00042 -0.00027 2.88590 R15 2.06822 -0.00016 0.00001 -0.00013 -0.00012 2.06810 R16 2.08370 0.00007 0.00027 -0.00011 0.00016 2.08386 R17 2.88873 -0.00051 -0.00091 -0.00054 -0.00146 2.88728 R18 2.06827 -0.00006 -0.00004 -0.00015 -0.00018 2.06808 R19 2.08373 0.00003 0.00008 0.00002 0.00010 2.08383 R20 2.07297 -0.00012 0.00024 -0.00018 0.00006 2.07303 R21 2.09500 -0.00004 -0.00003 -0.00002 -0.00005 2.09495 R22 2.07029 0.00002 -0.00002 -0.00010 -0.00012 2.07017 R23 2.09548 0.00004 -0.00001 0.00022 0.00020 2.09568 A1 1.93196 -0.00027 -0.00166 -0.00069 -0.00236 1.92960 A2 1.91004 -0.00022 -0.00195 0.00269 0.00074 1.91078 A3 1.90996 0.00030 -0.00173 0.00307 0.00134 1.91131 A4 1.84288 0.00012 0.00088 0.00035 0.00123 1.84411 A5 1.96146 -0.00019 -0.00332 -0.00001 -0.00333 1.95813 A6 1.97443 -0.00020 0.00060 -0.00017 0.00044 1.97487 A7 1.91069 0.00032 0.00059 -0.00015 0.00044 1.91113 A8 1.90864 0.00013 -0.00219 0.00163 -0.00055 1.90808 A9 1.98746 -0.00031 -0.00359 0.00026 -0.00334 1.98412 A10 1.88707 0.00020 0.00154 0.00083 0.00237 1.88944 A11 1.92656 0.00004 0.00141 -0.00060 0.00080 1.92736 A12 1.88837 -0.00011 0.00104 -0.00036 0.00069 1.88905 A13 1.86246 0.00005 0.00213 -0.00185 0.00028 1.86275 A14 1.97165 0.00021 0.00319 0.00040 0.00359 1.97524 A15 1.89418 -0.00017 -0.00200 0.00055 -0.00145 1.89273 A16 1.94558 -0.00000 0.00030 0.00004 0.00035 1.94593 A17 1.87544 0.00004 -0.00129 -0.00089 -0.00217 1.87327 A18 1.91475 -0.00015 -0.00111 0.00002 -0.00110 1.91365 A19 1.85718 0.00007 0.00068 -0.00018 0.00050 1.85768 A20 1.94347 0.00006 0.00077 -0.00017 0.00059 1.94406 A21 1.86086 -0.00012 -0.00043 -0.00055 -0.00099 1.85987 A22 1.92091 -0.00007 0.00047 0.00027 0.00074 1.92164 A23 1.93605 -0.00029 -0.00441 0.00070 -0.00370 1.93236 A24 1.90471 0.00032 0.00260 -0.00030 0.00229 1.90701 A25 1.89709 0.00009 0.00093 0.00006 0.00100 1.89808 A26 1.94835 0.00010 -0.00195 0.00003 -0.00194 1.94641 A27 1.85889 -0.00013 0.00093 -0.00069 0.00025 1.85914 A28 1.92277 -0.00011 -0.00098 0.00024 -0.00074 1.92203 A29 1.92797 0.00006 0.00207 -0.00040 0.00167 1.92964 A30 1.90803 0.00006 -0.00102 0.00081 -0.00022 1.90782 A31 1.89682 0.00002 0.00109 -0.00002 0.00107 1.89790 A32 1.91947 -0.00032 0.00005 -0.00010 -0.00004 1.91943 A33 1.90074 0.00017 0.00221 -0.00059 0.00162 1.90235 A34 1.95210 0.00005 -0.00042 -0.00019 -0.00061 1.95149 A35 1.91431 -0.00014 -0.00413 0.00067 -0.00345 1.91086 A36 1.89903 0.00020 0.00139 0.00005 0.00143 1.90046 A37 1.87759 0.00005 0.00078 0.00019 0.00097 1.87856 A38 1.92338 -0.00029 -0.00225 -0.00031 -0.00257 1.92081 A39 1.91365 -0.00003 0.00184 -0.00025 0.00159 1.91525 A40 1.94099 0.00032 0.00143 0.00029 0.00171 1.94270 A41 1.90086 0.00017 0.00115 -0.00008 0.00107 1.90193 A42 1.90660 -0.00017 -0.00306 0.00036 -0.00270 1.90390 A43 1.87740 0.00000 0.00098 -0.00000 0.00097 1.87837 D1 -1.01005 -0.00025 -0.00034 -0.00132 -0.00166 -1.01171 D2 -3.12410 0.00015 0.00486 -0.00173 0.00314 -3.12096 D3 1.10454 0.00015 0.00376 -0.00163 0.00214 1.10667 D4 1.00074 0.00022 0.00555 0.00153 0.00709 1.00783 D5 3.10650 0.00027 0.00754 0.00062 0.00816 3.11466 D6 -1.12259 0.00016 0.00886 0.00032 0.00918 -1.11341 D7 1.18086 0.00000 0.02646 0.01076 0.03722 1.21808 D8 -0.98335 0.00007 0.02891 0.01010 0.03900 -0.94435 D9 -3.04991 0.00006 0.02738 0.01170 0.03908 -3.01083 D10 -3.09068 0.00019 0.02546 0.01439 0.03985 -3.05083 D11 1.02828 0.00025 0.02791 0.01373 0.04164 1.06992 D12 -1.03827 0.00024 0.02638 0.01533 0.04171 -0.99656 D13 -2.74986 -0.00003 -0.02110 -0.00325 -0.02434 -2.77420 D14 -0.67198 0.00004 -0.02206 -0.00374 -0.02581 -0.69779 D15 1.36781 0.00002 -0.02228 -0.00360 -0.02589 1.34193 D16 1.35853 -0.00013 -0.01972 -0.00290 -0.02262 1.33591 D17 -2.84677 -0.00007 -0.02068 -0.00340 -0.02409 -2.87086 D18 -0.80699 -0.00009 -0.02090 -0.00326 -0.02416 -0.83115 D19 3.08097 -0.00002 0.00266 0.00063 0.00329 3.08426 D20 0.98278 0.00025 0.00631 0.00023 0.00655 0.98932 D21 -1.09006 0.00005 0.00418 0.00049 0.00467 -1.08539 D22 -0.99270 -0.00019 0.00145 0.00028 0.00174 -0.99097 D23 -3.09090 0.00008 0.00510 -0.00011 0.00499 -3.08590 D24 1.11945 -0.00011 0.00297 0.00015 0.00312 1.12257 D25 -3.09788 0.00001 0.00036 -0.00057 -0.00021 -3.09809 D26 -1.00575 0.00002 0.00153 -0.00102 0.00051 -1.00524 D27 1.06831 0.00020 0.00480 -0.00100 0.00381 1.07212 D28 0.98317 0.00017 0.00382 -0.00031 0.00350 0.98668 D29 3.07530 0.00018 0.00499 -0.00077 0.00422 3.07953 D30 -1.13382 0.00036 0.00826 -0.00075 0.00752 -1.12630 D31 3.09622 0.00015 -0.00177 -0.00061 -0.00238 3.09384 D32 1.00752 0.00021 -0.00036 -0.00094 -0.00129 1.00623 D33 -1.00463 0.00018 0.00012 -0.00025 -0.00014 -1.00477 D34 -0.98740 -0.00012 -0.00694 0.00046 -0.00648 -0.99387 D35 -3.07609 -0.00006 -0.00552 0.00013 -0.00539 -3.08148 D36 1.19494 -0.00009 -0.00505 0.00082 -0.00423 1.19071 D37 1.04462 -0.00010 -0.00300 -0.00230 -0.00530 1.03932 D38 -1.04407 -0.00004 -0.00158 -0.00263 -0.00421 -1.04829 D39 -3.05623 -0.00007 -0.00111 -0.00194 -0.00305 -3.05928 D40 1.01336 0.00017 -0.00343 0.00065 -0.00278 1.01059 D41 3.10332 0.00008 -0.00325 0.00028 -0.00296 3.10036 D42 -1.13035 0.00018 -0.00384 0.00091 -0.00293 -1.13328 D43 3.08286 -0.00013 -0.00635 0.00030 -0.00604 3.07682 D44 -1.11036 -0.00022 -0.00617 -0.00007 -0.00623 -1.11659 D45 0.93915 -0.00012 -0.00677 0.00057 -0.00619 0.93295 D46 -1.11066 0.00000 -0.00625 0.00061 -0.00564 -1.11630 D47 0.97930 -0.00008 -0.00607 0.00025 -0.00582 0.97347 D48 3.02881 0.00001 -0.00666 0.00088 -0.00579 3.02302 D49 -0.99444 -0.00009 -0.00721 -0.00080 -0.00801 -1.00246 D50 -3.09429 0.00001 -0.00882 -0.00025 -0.00907 -3.10336 D51 1.14292 0.00001 -0.00892 -0.00040 -0.00931 1.13361 D52 -3.05935 -0.00003 -0.00847 0.00031 -0.00817 -3.06751 D53 1.12399 0.00008 -0.01009 0.00086 -0.00922 1.11477 D54 -0.92198 0.00007 -0.01018 0.00071 -0.00947 -0.93144 D55 1.13738 -0.00013 -0.01045 0.00007 -0.01038 1.12700 D56 -0.96247 -0.00002 -0.01207 0.00063 -0.01143 -0.97390 D57 -3.00843 -0.00003 -0.01216 0.00047 -0.01168 -3.02012 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.065980 0.001800 NO RMS Displacement 0.015000 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.580084 0.000000 3 N 2.861831 3.766210 0.000000 4 C 5.266470 1.470397 2.499143 0.000000 5 C 4.243557 2.449013 1.462236 1.531416 0.000000 6 C 1.421030 6.154562 2.450516 4.914816 3.770585 7 C 1.420233 5.853163 2.452429 4.464738 3.780830 8 C 2.436028 4.846216 1.464511 3.773375 2.429133 9 C 2.437940 4.443887 1.464667 3.144292 2.442837 10 H 6.760378 1.020429 4.080804 2.050379 2.724711 11 H 7.312382 1.018994 4.527974 2.049683 3.338617 12 H 5.183714 2.164319 2.751495 1.103811 2.178008 13 H 5.417298 2.090758 2.733565 1.095436 2.143613 14 H 4.742435 2.638425 2.085821 2.131565 1.095085 15 H 4.506249 2.679745 2.135691 2.172964 1.110473 16 H 2.025751 6.997882 3.403592 5.849377 4.588444 17 H 2.076652 6.268524 2.727301 4.965126 4.063808 18 H 2.024524 6.531828 3.403597 5.184723 4.599717 19 H 2.076221 5.966398 2.735205 4.506891 4.079786 20 H 3.371781 4.832031 2.096218 3.927333 2.646089 21 H 2.730430 5.118464 2.140165 4.228454 2.736953 22 H 3.367283 4.118066 2.104509 2.814862 2.681539 23 H 2.736197 4.705024 2.134387 3.631742 2.740891 6 7 8 9 10 6 C 0.000000 7 C 2.335335 0.000000 8 C 1.527152 2.813926 0.000000 9 C 2.814433 1.527881 2.392086 0.000000 10 H 6.473585 6.028819 5.125198 4.533391 0.000000 11 H 6.925952 6.465820 5.702935 5.115694 1.625107 12 H 5.124334 4.147334 4.178546 2.855983 2.426468 13 H 4.918327 4.636820 3.940431 3.568210 2.937906 14 H 3.961464 4.530915 2.517482 3.357843 3.060868 15 H 4.229369 4.093961 2.852739 2.642590 2.525853 16 H 1.094390 3.261680 2.170780 3.793801 7.288384 17 H 1.102731 2.625286 2.158560 3.234626 6.737948 18 H 3.261440 1.094382 3.790088 2.169454 6.591138 19 H 2.628558 1.102716 3.241433 2.159782 6.299262 20 H 2.157121 3.794791 1.097001 3.343700 5.241627 21 H 2.158086 3.255623 1.108600 2.707160 5.196231 22 H 3.793055 2.150083 3.347981 1.095484 4.198816 23 H 3.257522 2.161554 2.701817 1.108987 4.564221 11 12 13 14 15 11 H 0.000000 12 H 2.468342 0.000000 13 H 2.357640 1.764772 0.000000 14 H 3.551543 3.058128 2.435461 0.000000 15 H 3.638171 2.570063 3.065358 1.766510 0.000000 16 H 7.819536 6.134335 5.866461 4.616909 4.946877 17 H 6.932765 5.189725 4.728516 4.198484 4.751110 18 H 7.102183 4.682535 5.453901 5.445637 4.741038 19 H 6.459359 4.188883 4.428831 4.766757 4.631284 20 H 5.680368 4.572191 3.923208 2.267299 3.226192 21 H 6.058760 4.601458 4.628484 2.836709 2.719764 22 H 4.618172 2.178504 3.257475 3.721102 2.909294 23 H 5.464155 3.350181 4.288503 3.638911 2.472996 16 17 18 19 20 16 H 0.000000 17 H 1.785951 0.000000 18 H 4.042293 3.609180 0.000000 19 H 3.610012 2.434228 1.785815 0.000000 20 H 2.527376 2.456745 4.821190 4.028223 0.000000 21 H 2.456950 3.068242 4.036392 3.953720 1.780225 22 H 4.821888 4.018440 2.516699 2.449667 4.177509 23 H 4.043599 3.949467 2.457973 3.071198 3.709012 21 22 23 21 H 0.000000 22 H 3.718951 0.000000 23 H 2.543753 1.779195 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.766949 0.254380 0.152228 2 7 0 -3.803057 -0.081786 0.012527 3 7 0 -0.042046 -0.209276 -0.138720 4 6 0 -2.465041 0.320358 -0.445797 5 6 0 -1.406801 -0.497817 0.299824 6 6 0 2.274741 -0.976705 -0.359130 7 6 0 1.877984 1.316280 -0.162685 8 6 0 0.885933 -1.293024 0.191641 9 6 0 0.476446 1.055640 0.387021 10 1 0 -3.943477 0.235053 0.972303 11 1 0 -4.511016 0.397690 -0.541771 12 1 0 -2.264866 1.400319 -0.336196 13 1 0 -2.385132 0.091714 -1.514121 14 1 0 -1.616428 -1.555221 0.107041 15 1 0 -1.522553 -0.348971 1.394173 16 1 0 2.993356 -1.747143 -0.062975 17 1 0 2.229436 -0.938685 -1.460274 18 1 0 2.303479 2.220809 0.282797 19 1 0 1.821560 1.452377 -1.255515 20 1 0 0.519094 -2.225673 -0.254459 21 1 0 0.961461 -1.451312 1.286281 22 1 0 -0.182169 1.878309 0.087809 23 1 0 0.517817 1.044729 1.495182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1828502 0.7945621 0.7082499 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.7492845943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -421.758712556 A.U. after 9 cycles Convg = 0.8758D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000975314 RMS 0.000119613 Step number 26 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -2.68260 0.00236 0.00267 0.00483 0.00666 Eigenvalues --- 0.00785 0.01657 0.03118 0.03808 0.04034 Eigenvalues --- 0.04478 0.04861 0.05078 0.05467 0.05540 Eigenvalues --- 0.05584 0.05728 0.05803 0.06171 0.06218 Eigenvalues --- 0.07220 0.08358 0.08836 0.09172 0.09424 Eigenvalues --- 0.09576 0.10920 0.11534 0.11810 0.12975 Eigenvalues --- 0.13092 0.14252 0.14968 0.16417 0.17058 Eigenvalues --- 0.17877 0.19130 0.21540 0.22348 0.24105 Eigenvalues --- 0.26340 0.28321 0.28530 0.30381 0.32746 Eigenvalues --- 0.33970 0.34230 0.34293 0.34319 0.34329 Eigenvalues --- 0.34456 0.34503 0.34550 0.34602 0.34737 Eigenvalues --- 0.34870 0.35526 0.36286 0.38401 0.39449 Eigenvalues --- 0.41551 0.44036 0.521041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.682604 Eigenvector: 1 R1 0.03365 R2 0.08583 R3 -0.14137 R4 -0.03023 R5 -0.02379 R6 0.04872 R7 0.18585 R8 -0.07488 R9 0.02639 R10 0.00856 R11 0.02181 R12 -0.02344 R13 0.04105 R14 -0.06320 R15 0.00381 R16 0.01599 R17 0.08691 R18 0.01520 R19 -0.00825 R20 0.03731 R21 -0.02549 R22 0.01575 R23 -0.07579 A1 -0.03235 A2 0.07186 A3 0.09757 A4 -0.03707 A5 -0.15311 A6 0.16522 A7 0.03428 A8 0.04786 A9 0.03273 A10 0.07395 A11 -0.08382 A12 -0.06625 A13 -0.00804 A14 -0.09505 A15 0.00034 A16 0.09166 A17 -0.00003 A18 -0.01635 A19 0.02338 A20 -0.03554 A21 0.06090 A22 0.01608 A23 -0.12102 A24 0.08681 A25 -0.00881 A26 -0.04626 A27 0.05900 A28 0.01922 A29 -0.02523 A30 -0.01102 A31 0.00690 A32 -0.01470 A33 0.20725 A34 -0.11479 A35 -0.18546 A36 0.14999 A37 -0.04765 A38 0.05367 A39 0.09526 A40 -0.13383 A41 -0.05713 A42 0.05891 A43 -0.01800 D1 -0.19832 D2 -0.06856 D3 -0.10132 D4 0.07913 D5 0.05898 D6 0.11096 D7 -0.09816 D8 -0.04869 D9 -0.10872 D10 -0.04772 D11 0.00174 D12 -0.05829 D13 -0.06027 D14 -0.11884 D15 -0.03759 D16 -0.11431 D17 -0.17287 D18 -0.09163 D19 -0.06611 D20 0.04182 D21 0.03729 D22 0.06314 D23 0.17106 D24 0.16654 D25 -0.18474 D26 -0.16197 D27 -0.20676 D28 -0.13312 D29 -0.11036 D30 -0.15515 D31 0.00529 D32 0.06212 D33 0.04296 D34 0.02241 D35 0.07924 D36 0.06008 D37 -0.07213 D38 -0.01530 D39 -0.03447 D40 0.08374 D41 0.21430 D42 0.13781 D43 0.05852 D44 0.18908 D45 0.11259 D46 0.02791 D47 0.15847 D48 0.08198 D49 0.05923 D50 -0.05494 D51 -0.03428 D52 0.03141 D53 -0.08277 D54 -0.06210 D55 0.04542 D56 -0.06876 D57 -0.04809 DIIS coeff's: 1.34065 -0.26567 -0.97484 1.06253 0.03642 DIIS coeff's: -0.16374 -0.03407 -0.00588 0.00212 0.00873 DIIS coeff's: -0.00624 Cosine: 0.860 > 0.000 Length: 2.151 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00339933 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68536 0.00012 0.00112 -0.00014 0.00099 2.68635 R2 2.68385 0.00009 0.00071 0.00006 0.00076 2.68461 R3 2.77865 -0.00098 -0.00401 -0.00031 -0.00432 2.77433 R4 1.92833 -0.00043 -0.00129 -0.00014 -0.00143 1.92690 R5 1.92562 -0.00033 -0.00107 -0.00013 -0.00120 1.92442 R6 2.76323 -0.00013 0.00003 -0.00021 -0.00019 2.76304 R7 2.76753 -0.00003 0.00056 -0.00014 0.00042 2.76795 R8 2.76782 -0.00009 -0.00009 0.00001 -0.00009 2.76773 R9 2.89396 0.00007 0.00065 -0.00002 0.00063 2.89458 R10 2.08590 0.00006 0.00058 -0.00003 0.00056 2.08645 R11 2.07007 0.00008 0.00042 -0.00012 0.00031 2.07038 R12 2.06941 0.00002 -0.00003 0.00010 0.00006 2.06947 R13 2.09849 -0.00009 -0.00020 -0.00015 -0.00035 2.09814 R14 2.88590 -0.00004 -0.00028 -0.00006 -0.00034 2.88556 R15 2.06810 -0.00004 -0.00013 0.00004 -0.00009 2.06800 R16 2.08386 -0.00004 -0.00036 0.00005 -0.00031 2.08355 R17 2.88728 -0.00011 -0.00046 -0.00005 -0.00051 2.88676 R18 2.06808 0.00000 -0.00010 0.00010 -0.00001 2.06808 R19 2.08383 -0.00001 -0.00002 -0.00006 -0.00007 2.08376 R20 2.07303 -0.00010 -0.00031 0.00004 -0.00027 2.07276 R21 2.09495 -0.00006 -0.00043 0.00002 -0.00040 2.09455 R22 2.07017 -0.00006 -0.00022 0.00005 -0.00017 2.07000 R23 2.09568 0.00000 0.00004 -0.00008 -0.00004 2.09564 A1 1.92960 -0.00005 -0.00095 0.00019 -0.00078 1.92883 A2 1.91078 -0.00007 0.00208 -0.00002 0.00208 1.91286 A3 1.91131 0.00014 0.00329 0.00004 0.00334 1.91465 A4 1.84411 0.00010 0.00359 -0.00014 0.00348 1.84759 A5 1.95813 -0.00000 0.00008 -0.00003 0.00004 1.95817 A6 1.97487 -0.00007 -0.00008 -0.00007 -0.00013 1.97473 A7 1.91113 0.00003 0.00020 0.00002 0.00022 1.91135 A8 1.90808 0.00009 0.00071 0.00029 0.00100 1.90908 A9 1.98412 -0.00008 0.00029 0.00007 0.00036 1.98448 A10 1.88944 0.00004 0.00137 0.00010 0.00147 1.89091 A11 1.92736 -0.00002 -0.00148 -0.00005 -0.00152 1.92584 A12 1.88905 -0.00005 -0.00039 -0.00023 -0.00062 1.88843 A13 1.86275 0.00002 -0.00052 -0.00021 -0.00072 1.86203 A14 1.97524 0.00000 -0.00029 -0.00009 -0.00038 1.97486 A15 1.89273 -0.00008 -0.00054 0.00009 -0.00046 1.89228 A16 1.94593 0.00006 0.00079 -0.00011 0.00069 1.94662 A17 1.87327 0.00009 0.00061 0.00015 0.00076 1.87403 A18 1.91365 -0.00006 -0.00044 -0.00008 -0.00052 1.91313 A19 1.85768 -0.00001 -0.00013 0.00006 -0.00007 1.85761 A20 1.94406 -0.00005 -0.00155 0.00010 -0.00146 1.94261 A21 1.85987 -0.00005 -0.00098 0.00033 -0.00066 1.85921 A22 1.92164 -0.00006 -0.00041 -0.00022 -0.00062 1.92102 A23 1.93236 0.00004 0.00046 0.00012 0.00057 1.93293 A24 1.90701 0.00013 0.00174 -0.00022 0.00153 1.90853 A25 1.89808 -0.00001 0.00071 -0.00010 0.00062 1.89870 A26 1.94641 -0.00001 -0.00133 0.00011 -0.00122 1.94519 A27 1.85914 -0.00008 -0.00070 0.00018 -0.00051 1.85863 A28 1.92203 -0.00003 -0.00021 -0.00012 -0.00033 1.92170 A29 1.92964 0.00012 0.00182 -0.00006 0.00176 1.93140 A30 1.90782 0.00004 0.00047 -0.00005 0.00043 1.90824 A31 1.89790 -0.00004 -0.00005 -0.00006 -0.00012 1.89778 A32 1.91943 -0.00003 -0.00080 -0.00013 -0.00093 1.91849 A33 1.90235 -0.00012 -0.00107 0.00019 -0.00088 1.90147 A34 1.95149 0.00004 0.00027 -0.00012 0.00016 1.95165 A35 1.91086 0.00008 0.00073 -0.00003 0.00071 1.91156 A36 1.90046 0.00000 0.00015 0.00018 0.00032 1.90078 A37 1.87856 0.00003 0.00078 -0.00009 0.00069 1.87925 A38 1.92081 -0.00000 -0.00044 -0.00013 -0.00059 1.92022 A39 1.91525 -0.00014 -0.00121 -0.00005 -0.00125 1.91400 A40 1.94270 0.00008 0.00056 0.00000 0.00056 1.94326 A41 1.90193 0.00014 0.00209 -0.00010 0.00198 1.90392 A42 1.90390 -0.00006 -0.00087 0.00029 -0.00058 1.90332 A43 1.87837 -0.00000 -0.00008 -0.00000 -0.00007 1.87829 D1 -1.01171 -0.00004 -0.00388 0.00040 -0.00347 -1.01517 D2 -3.12096 -0.00002 -0.00290 -0.00001 -0.00291 -3.12387 D3 1.10667 0.00005 -0.00297 0.00004 -0.00293 1.10374 D4 1.00783 0.00004 0.00358 -0.00048 0.00310 1.01093 D5 3.11466 0.00012 0.00459 -0.00038 0.00422 3.11888 D6 -1.11341 0.00001 0.00402 -0.00041 0.00361 -1.10980 D7 1.21808 -0.00006 -0.00055 0.00040 -0.00015 1.21793 D8 -0.94435 -0.00004 0.00061 0.00019 0.00081 -0.94354 D9 -3.01083 -0.00005 0.00013 0.00035 0.00049 -3.01034 D10 -3.05083 0.00010 0.00687 0.00024 0.00709 -3.04374 D11 1.06992 0.00012 0.00803 0.00003 0.00805 1.07798 D12 -0.99656 0.00011 0.00755 0.00019 0.00774 -0.98882 D13 -2.77420 -0.00001 0.00406 0.00003 0.00408 -2.77011 D14 -0.69779 0.00005 0.00427 0.00022 0.00449 -0.69330 D15 1.34193 0.00002 0.00424 0.00029 0.00452 1.34645 D16 1.33591 0.00001 0.00378 0.00008 0.00387 1.33978 D17 -2.87086 0.00007 0.00399 0.00028 0.00427 -2.86659 D18 -0.83115 0.00004 0.00396 0.00034 0.00430 -0.82685 D19 3.08426 0.00001 -0.00107 -0.00029 -0.00135 3.08291 D20 0.98932 0.00000 -0.00081 -0.00029 -0.00110 0.98822 D21 -1.08539 0.00002 -0.00125 -0.00024 -0.00148 -1.08687 D22 -0.99097 -0.00007 -0.00094 -0.00039 -0.00132 -0.99229 D23 -3.08590 -0.00007 -0.00069 -0.00039 -0.00108 -3.08698 D24 1.12257 -0.00006 -0.00113 -0.00034 -0.00146 1.12111 D25 -3.09809 0.00002 0.00092 0.00023 0.00115 -3.09694 D26 -1.00524 0.00010 0.00245 -0.00001 0.00245 -1.00279 D27 1.07212 0.00005 0.00195 -0.00005 0.00191 1.07403 D28 0.98668 0.00006 0.00071 0.00031 0.00103 0.98771 D29 3.07953 0.00013 0.00225 0.00007 0.00233 3.08186 D30 -1.12630 0.00009 0.00175 0.00003 0.00178 -1.12452 D31 3.09384 0.00001 0.00355 0.00040 0.00395 3.09779 D32 1.00623 0.00006 0.00401 0.00024 0.00424 1.01047 D33 -1.00477 0.00005 0.00405 0.00013 0.00418 -1.00059 D34 -0.99387 -0.00004 0.00339 0.00066 0.00405 -0.98982 D35 -3.08148 0.00001 0.00385 0.00050 0.00434 -3.07714 D36 1.19071 -0.00000 0.00389 0.00039 0.00428 1.19499 D37 1.03932 -0.00005 0.00176 0.00024 0.00199 1.04131 D38 -1.04829 -0.00001 0.00221 0.00008 0.00228 -1.04600 D39 -3.05928 -0.00002 0.00225 -0.00003 0.00222 -3.05706 D40 1.01059 0.00005 0.00210 -0.00000 0.00209 1.01267 D41 3.10036 -0.00006 0.00074 0.00014 0.00087 3.10123 D42 -1.13328 0.00001 0.00217 0.00012 0.00229 -1.13100 D43 3.07682 -0.00003 0.00014 0.00055 0.00070 3.07752 D44 -1.11659 -0.00014 -0.00121 0.00069 -0.00052 -1.11711 D45 0.93295 -0.00006 0.00022 0.00067 0.00089 0.93385 D46 -1.11630 0.00007 0.00243 0.00036 0.00279 -1.11351 D47 0.97347 -0.00005 0.00107 0.00050 0.00157 0.97504 D48 3.02302 0.00003 0.00251 0.00048 0.00298 3.02601 D49 -1.00246 -0.00004 -0.00170 0.00022 -0.00148 -1.00394 D50 -3.10336 0.00006 -0.00126 0.00043 -0.00083 -3.10419 D51 1.13361 0.00002 -0.00187 0.00033 -0.00154 1.13207 D52 -3.06751 -0.00001 -0.00117 -0.00004 -0.00120 -3.06872 D53 1.11477 0.00008 -0.00073 0.00017 -0.00055 1.11422 D54 -0.93144 0.00005 -0.00134 0.00008 -0.00126 -0.93270 D55 1.12700 -0.00006 -0.00252 0.00010 -0.00241 1.12459 D56 -0.97390 0.00004 -0.00207 0.00031 -0.00176 -0.97566 D57 -3.02012 0.00000 -0.00269 0.00022 -0.00247 -3.02258 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.011687 0.001800 NO RMS Displacement 0.003402 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.577321 0.000000 3 N 2.860599 3.764761 0.000000 4 C 5.265776 1.468111 2.499030 0.000000 5 C 4.242255 2.448309 1.462138 1.531747 0.000000 6 C 1.421553 6.152499 2.449750 4.913034 3.769915 7 C 1.420635 5.850107 2.451660 4.464730 3.780018 8 C 2.435093 4.845666 1.464735 3.772886 2.429270 9 C 2.437025 4.441853 1.464619 3.146171 2.442609 10 H 6.758041 1.019670 4.079833 2.049232 2.725178 11 H 7.311593 1.018358 4.527586 2.049495 3.338522 12 H 5.180339 2.162773 2.748382 1.104104 2.177417 13 H 5.416957 2.089969 2.733802 1.095600 2.143559 14 H 4.739750 2.641104 2.085427 2.132446 1.095118 15 H 4.505995 2.677348 2.135949 2.172734 1.110288 16 H 2.025672 6.997000 3.403318 5.848126 4.588594 17 H 2.076540 6.265568 2.726230 4.961673 4.062882 18 H 2.024489 6.530171 3.403829 5.186791 4.600337 19 H 2.076309 5.962267 2.733532 4.505306 4.078054 20 H 3.371504 4.830488 2.095667 3.924302 2.644943 21 H 2.728263 5.119351 2.140306 4.229634 2.737831 22 H 3.367652 4.112985 2.103506 2.815315 2.679090 23 H 2.733776 4.705315 2.134726 3.636220 2.741974 6 7 8 9 10 6 C 0.000000 7 C 2.335468 0.000000 8 C 1.526972 2.814024 0.000000 9 C 2.814473 1.527610 2.392413 0.000000 10 H 6.473011 6.025258 5.126455 4.530671 0.000000 11 H 6.923611 6.465954 5.701871 5.117602 1.626135 12 H 5.119651 4.143949 4.176192 2.855643 2.425951 13 H 4.915159 4.638423 3.938308 3.571980 2.937439 14 H 3.959365 4.529570 2.515516 3.356978 3.064719 15 H 4.231204 4.093099 2.855441 2.641229 2.525046 16 H 1.094340 3.261639 2.170996 3.794047 7.289729 17 H 1.102566 2.623241 2.159402 3.233359 6.735880 18 H 3.261565 1.094378 3.790847 2.170483 6.588827 19 H 2.626468 1.102678 3.240072 2.159829 6.294329 20 H 2.157373 3.794724 1.096857 3.343432 5.242423 21 H 2.158004 3.255143 1.108386 2.706890 5.199620 22 H 3.793309 2.151239 3.347701 1.095395 4.191398 23 H 3.257153 2.160874 2.701747 1.108963 4.564562 11 12 13 14 15 11 H 0.000000 12 H 2.471895 0.000000 13 H 2.356620 1.764667 0.000000 14 H 3.551942 3.058223 2.435091 0.000000 15 H 3.637634 2.570410 3.064917 1.766343 0.000000 16 H 7.817648 6.130612 5.862870 4.615143 4.950420 17 H 6.928603 5.181640 4.723971 4.197911 4.752049 18 H 7.104847 4.682003 5.457619 5.445375 4.741583 19 H 6.457855 4.182824 4.429216 4.765065 4.629402 20 H 5.676274 4.567468 3.917482 2.264385 3.228129 21 H 6.059718 4.602045 4.627642 2.834425 2.724123 22 H 4.618835 2.176526 3.262294 3.719188 2.903767 23 H 5.469126 3.354948 4.293669 3.637940 2.473588 16 17 18 19 20 16 H 0.000000 17 H 1.786171 0.000000 18 H 4.042204 3.606405 0.000000 19 H 3.607528 2.429536 1.785704 0.000000 20 H 2.528386 2.458978 4.821645 4.026515 0.000000 21 H 2.457767 3.068853 4.036983 3.952057 1.780385 22 H 4.822249 4.017396 2.519360 2.452131 4.176277 23 H 4.043566 3.948026 2.459189 3.070968 3.708524 21 22 23 21 H 0.000000 22 H 3.717912 0.000000 23 H 2.543129 1.779056 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.765956 0.254413 0.152325 2 7 0 -3.801435 -0.079069 0.013316 3 7 0 -0.041938 -0.209140 -0.137293 4 6 0 -2.465123 0.317008 -0.447925 5 6 0 -1.406457 -0.497494 0.301784 6 6 0 2.273745 -0.976597 -0.360662 7 6 0 1.877012 1.316496 -0.163845 8 6 0 0.886252 -1.293086 0.192818 9 6 0 0.476593 1.055899 0.387980 10 1 0 -3.942380 0.243218 0.970391 11 1 0 -4.510938 0.390932 -0.545933 12 1 0 -2.262189 1.397404 -0.344922 13 1 0 -2.385116 0.082233 -1.515079 14 1 0 -1.614213 -1.556062 0.113223 15 1 0 -1.523660 -0.344316 1.395190 16 1 0 2.993505 -1.746541 -0.066194 17 1 0 2.227456 -0.936199 -1.461515 18 1 0 2.304299 2.221490 0.278959 19 1 0 1.819667 1.450112 -1.256895 20 1 0 0.517868 -2.225370 -0.252418 21 1 0 0.963465 -1.450392 1.287265 22 1 0 -0.184277 1.877174 0.090241 23 1 0 0.520342 1.045117 1.496027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1816123 0.7949368 0.7086879 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.8192208871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -421.758719150 A.U. after 8 cycles Convg = 0.6907D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000074503 RMS 0.000026628 Step number 27 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.12D+00 RLast= 2.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -2.68241 0.00237 0.00257 0.00479 0.00668 Eigenvalues --- 0.00813 0.01646 0.03123 0.03573 0.03860 Eigenvalues --- 0.04385 0.04859 0.05020 0.05344 0.05464 Eigenvalues --- 0.05534 0.05679 0.05789 0.06172 0.06222 Eigenvalues --- 0.07234 0.08348 0.08797 0.09097 0.09194 Eigenvalues --- 0.09559 0.10913 0.11454 0.11697 0.12960 Eigenvalues --- 0.13047 0.13919 0.15061 0.15958 0.17118 Eigenvalues --- 0.17683 0.19120 0.21398 0.22264 0.24145 Eigenvalues --- 0.26320 0.28180 0.28599 0.30558 0.32345 Eigenvalues --- 0.33915 0.34221 0.34267 0.34317 0.34332 Eigenvalues --- 0.34379 0.34474 0.34529 0.34611 0.34679 Eigenvalues --- 0.34776 0.35533 0.36025 0.36410 0.38485 Eigenvalues --- 0.40095 0.43166 0.440971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.682406 Eigenvector: 1 R1 0.03366 R2 0.08582 R3 -0.14291 R4 -0.02987 R5 -0.02345 R6 0.04910 R7 0.18623 R8 -0.07432 R9 0.02635 R10 0.00907 R11 0.02206 R12 -0.02382 R13 0.04123 R14 -0.06306 R15 0.00377 R16 0.01587 R17 0.08723 R18 0.01510 R19 -0.00838 R20 0.03702 R21 -0.02551 R22 0.01539 R23 -0.07576 A1 -0.03252 A2 0.07066 A3 0.09724 A4 -0.03746 A5 -0.15259 A6 0.16522 A7 0.03379 A8 0.04795 A9 0.03275 A10 0.07414 A11 -0.08388 A12 -0.06659 A13 -0.00829 A14 -0.09544 A15 0.00035 A16 0.09184 A17 0.00015 A18 -0.01622 A19 0.02332 A20 -0.03571 A21 0.06062 A22 0.01637 A23 -0.12075 A24 0.08672 A25 -0.00878 A26 -0.04638 A27 0.05881 A28 0.01930 A29 -0.02492 A30 -0.01108 A31 0.00693 A32 -0.01456 A33 0.20679 A34 -0.11459 A35 -0.18511 A36 0.14978 A37 -0.04768 A38 0.05402 A39 0.09489 A40 -0.13408 A41 -0.05702 A42 0.05891 A43 -0.01802 D1 -0.19833 D2 -0.06873 D3 -0.10144 D4 0.07887 D5 0.05889 D6 0.11076 D7 -0.09820 D8 -0.04875 D9 -0.10880 D10 -0.04774 D11 0.00171 D12 -0.05833 D13 -0.06036 D14 -0.11889 D15 -0.03762 D16 -0.11416 D17 -0.17269 D18 -0.09142 D19 -0.06600 D20 0.04184 D21 0.03744 D22 0.06323 D23 0.17108 D24 0.16667 D25 -0.18460 D26 -0.16178 D27 -0.20680 D28 -0.13331 D29 -0.11049 D30 -0.15551 D31 0.00530 D32 0.06228 D33 0.04303 D34 0.02238 D35 0.07936 D36 0.06011 D37 -0.07219 D38 -0.01520 D39 -0.03445 D40 0.08388 D41 0.21436 D42 0.13785 D43 0.05865 D44 0.18913 D45 0.11262 D46 0.02799 D47 0.15847 D48 0.08196 D49 0.05926 D50 -0.05490 D51 -0.03436 D52 0.03157 D53 -0.08259 D54 -0.06205 D55 0.04548 D56 -0.06868 D57 -0.04814 DIIS coeff's: 0.77661 0.37301 -0.16997 -0.24064 0.39947 DIIS coeff's: -0.08262 -0.03753 -0.01017 -0.00598 -0.00576 DIIS coeff's: 0.00568 -0.00210 Cosine: 0.639 > 0.500 Length: 1.190 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00063251 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68635 -0.00004 0.00003 -0.00010 -0.00007 2.68628 R2 2.68461 -0.00003 -0.00001 -0.00000 -0.00002 2.68460 R3 2.77433 0.00001 -0.00006 -0.00004 -0.00010 2.77423 R4 1.92690 0.00002 0.00001 -0.00002 -0.00001 1.92689 R5 1.92442 0.00001 0.00002 -0.00004 -0.00002 1.92440 R6 2.76304 -0.00001 0.00007 -0.00006 0.00001 2.76305 R7 2.76795 -0.00004 0.00005 -0.00002 0.00003 2.76798 R8 2.76773 0.00003 0.00008 0.00002 0.00009 2.76782 R9 2.89458 0.00001 0.00005 0.00001 0.00005 2.89464 R10 2.08645 0.00000 0.00002 -0.00002 0.00000 2.08646 R11 2.07038 -0.00001 0.00006 -0.00006 -0.00000 2.07038 R12 2.06947 -0.00000 -0.00003 0.00002 -0.00001 2.06946 R13 2.09814 0.00000 0.00005 -0.00003 0.00002 2.09816 R14 2.88556 0.00002 0.00002 -0.00004 -0.00002 2.88554 R15 2.06800 -0.00000 -0.00002 0.00001 -0.00001 2.06799 R16 2.08355 0.00001 -0.00002 0.00004 0.00002 2.08356 R17 2.88676 -0.00003 0.00001 -0.00004 -0.00002 2.88674 R18 2.06808 -0.00000 -0.00004 0.00004 0.00000 2.06808 R19 2.08376 -0.00000 0.00001 -0.00002 -0.00001 2.08375 R20 2.07276 -0.00001 -0.00004 0.00002 -0.00001 2.07275 R21 2.09455 0.00001 -0.00001 0.00002 0.00001 2.09456 R22 2.07000 -0.00000 -0.00004 0.00002 -0.00002 2.06998 R23 2.09564 0.00001 0.00004 -0.00005 -0.00002 2.09562 A1 1.92883 0.00001 -0.00007 0.00008 0.00000 1.92883 A2 1.91286 -0.00002 -0.00001 0.00008 0.00007 1.91293 A3 1.91465 -0.00002 0.00012 -0.00004 0.00008 1.91473 A4 1.84759 0.00001 -0.00001 0.00007 0.00006 1.84765 A5 1.95817 0.00007 -0.00002 0.00004 0.00003 1.95820 A6 1.97473 -0.00007 -0.00003 -0.00011 -0.00014 1.97459 A7 1.91135 -0.00002 -0.00002 -0.00005 -0.00008 1.91127 A8 1.90908 0.00000 -0.00001 0.00008 0.00007 1.90915 A9 1.98448 -0.00002 -0.00012 0.00007 -0.00005 1.98443 A10 1.89091 -0.00001 0.00019 -0.00004 0.00015 1.89106 A11 1.92584 0.00002 -0.00002 -0.00000 -0.00002 1.92582 A12 1.88843 0.00001 0.00002 -0.00005 -0.00003 1.88840 A13 1.86203 0.00000 -0.00005 -0.00007 -0.00011 1.86192 A14 1.97486 0.00001 0.00006 -0.00007 -0.00001 1.97485 A15 1.89228 -0.00000 -0.00008 -0.00006 -0.00014 1.89214 A16 1.94662 -0.00001 0.00006 0.00012 0.00018 1.94680 A17 1.87403 0.00000 -0.00006 -0.00004 -0.00009 1.87393 A18 1.91313 0.00001 0.00001 0.00004 0.00005 1.91318 A19 1.85761 -0.00001 -0.00001 0.00000 -0.00000 1.85761 A20 1.94261 0.00002 -0.00003 0.00005 0.00001 1.94262 A21 1.85921 -0.00003 -0.00015 0.00010 -0.00006 1.85915 A22 1.92102 0.00001 0.00007 0.00001 0.00009 1.92111 A23 1.93293 0.00004 0.00001 -0.00000 0.00000 1.93293 A24 1.90853 -0.00003 0.00005 -0.00009 -0.00003 1.90850 A25 1.89870 0.00000 0.00005 -0.00006 -0.00002 1.89868 A26 1.94519 0.00002 -0.00000 0.00002 0.00002 1.94521 A27 1.85863 -0.00002 -0.00012 0.00006 -0.00006 1.85857 A28 1.92170 -0.00000 0.00002 -0.00001 0.00001 1.92170 A29 1.93140 0.00002 0.00001 0.00002 0.00003 1.93143 A30 1.90824 -0.00000 0.00005 -0.00004 0.00000 1.90824 A31 1.89778 -0.00000 0.00004 -0.00004 -0.00000 1.89778 A32 1.91849 0.00000 0.00004 -0.00004 -0.00000 1.91849 A33 1.90147 -0.00006 -0.00010 0.00006 -0.00004 1.90143 A34 1.95165 0.00004 0.00002 0.00002 0.00005 1.95169 A35 1.91156 0.00006 0.00005 -0.00004 0.00000 1.91156 A36 1.90078 -0.00005 -0.00004 0.00006 0.00002 1.90080 A37 1.87925 0.00001 0.00004 -0.00005 -0.00002 1.87923 A38 1.92022 -0.00001 0.00006 0.00002 0.00008 1.92029 A39 1.91400 -0.00002 -0.00005 0.00007 0.00002 1.91402 A40 1.94326 0.00002 0.00000 -0.00011 -0.00011 1.94316 A41 1.90392 0.00001 0.00006 -0.00003 0.00003 1.90394 A42 1.90332 -0.00001 -0.00010 0.00009 -0.00001 1.90331 A43 1.87829 0.00000 0.00003 -0.00004 -0.00000 1.87829 D1 -1.01517 0.00006 -0.00017 0.00012 -0.00005 -1.01522 D2 -3.12387 0.00002 -0.00006 0.00004 -0.00002 -3.12388 D3 1.10374 0.00003 -0.00007 0.00005 -0.00001 1.10373 D4 1.01093 -0.00003 0.00013 -0.00022 -0.00009 1.01084 D5 3.11888 -0.00002 0.00007 -0.00015 -0.00008 3.11880 D6 -1.10980 -0.00003 0.00006 -0.00017 -0.00011 -1.10991 D7 1.21793 0.00003 0.00146 0.00036 0.00182 1.21975 D8 -0.94354 0.00002 0.00159 0.00025 0.00184 -0.94170 D9 -3.01034 0.00004 0.00159 0.00033 0.00191 -3.00842 D10 -3.04374 0.00002 0.00150 0.00047 0.00197 -3.04176 D11 1.07798 0.00001 0.00163 0.00036 0.00199 1.07997 D12 -0.98882 0.00003 0.00162 0.00044 0.00206 -0.98675 D13 -2.77011 0.00001 -0.00067 0.00033 -0.00034 -2.77045 D14 -0.69330 0.00002 -0.00076 0.00020 -0.00056 -0.69385 D15 1.34645 0.00000 -0.00077 0.00023 -0.00054 1.34591 D16 1.33978 0.00004 -0.00060 0.00045 -0.00014 1.33964 D17 -2.86659 0.00005 -0.00069 0.00032 -0.00036 -2.86695 D18 -0.82685 0.00003 -0.00070 0.00036 -0.00034 -0.82719 D19 3.08291 0.00003 0.00019 0.00003 0.00022 3.08314 D20 0.98822 0.00000 0.00018 0.00008 0.00025 0.98847 D21 -1.08687 0.00000 0.00018 0.00009 0.00027 -1.08660 D22 -0.99229 -0.00002 0.00012 -0.00012 -0.00001 -0.99230 D23 -3.08698 -0.00005 0.00010 -0.00008 0.00002 -3.08696 D24 1.12111 -0.00005 0.00011 -0.00007 0.00004 1.12115 D25 -3.09694 0.00006 -0.00023 0.00002 -0.00021 -3.09715 D26 -1.00279 0.00006 -0.00015 0.00003 -0.00012 -1.00291 D27 1.07403 0.00007 -0.00014 -0.00004 -0.00018 1.07385 D28 0.98771 0.00003 -0.00017 0.00009 -0.00008 0.98763 D29 3.08186 0.00003 -0.00009 0.00010 0.00001 3.08187 D30 -1.12452 0.00004 -0.00007 0.00003 -0.00004 -1.12456 D31 3.09779 0.00000 0.00002 0.00092 0.00094 3.09873 D32 1.01047 -0.00001 0.00012 0.00107 0.00119 1.01166 D33 -1.00059 0.00000 0.00015 0.00106 0.00121 -0.99937 D34 -0.98982 -0.00001 -0.00016 0.00107 0.00091 -0.98891 D35 -3.07714 -0.00001 -0.00006 0.00121 0.00115 -3.07599 D36 1.19499 -0.00001 -0.00003 0.00121 0.00118 1.19617 D37 1.04131 0.00001 -0.00021 0.00096 0.00074 1.04206 D38 -1.04600 0.00000 -0.00011 0.00110 0.00099 -1.04502 D39 -3.05706 0.00001 -0.00008 0.00109 0.00101 -3.05605 D40 1.01267 -0.00001 0.00008 0.00005 0.00013 1.01280 D41 3.10123 -0.00005 0.00001 0.00007 0.00007 3.10130 D42 -1.13100 -0.00003 0.00006 0.00001 0.00006 -1.13093 D43 3.07752 -0.00002 -0.00013 0.00019 0.00007 3.07758 D44 -1.11711 -0.00005 -0.00021 0.00021 0.00001 -1.11710 D45 0.93385 -0.00003 -0.00016 0.00016 0.00000 0.93385 D46 -1.11351 -0.00001 -0.00003 0.00006 0.00003 -1.11348 D47 0.97504 -0.00005 -0.00011 0.00008 -0.00003 0.97502 D48 3.02601 -0.00003 -0.00006 0.00002 -0.00004 3.02597 D49 -1.00394 -0.00001 0.00000 0.00011 0.00011 -1.00383 D50 -3.10419 0.00001 -0.00001 0.00004 0.00003 -3.10416 D51 1.13207 0.00001 -0.00003 0.00005 0.00002 1.13210 D52 -3.06872 -0.00000 0.00015 0.00001 0.00015 -3.06856 D53 1.11422 0.00002 0.00013 -0.00006 0.00007 1.11429 D54 -0.93270 0.00002 0.00011 -0.00005 0.00007 -0.93264 D55 1.12459 -0.00001 0.00006 0.00008 0.00014 1.12473 D56 -0.97566 0.00002 0.00004 0.00001 0.00005 -0.97561 D57 -3.02258 0.00001 0.00003 0.00002 0.00005 -3.02254 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004813 0.001800 NO RMS Displacement 0.000632 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.577174 0.000000 3 N 2.860658 3.764792 0.000000 4 C 5.265787 1.468058 2.499050 0.000000 5 C 4.242235 2.448348 1.462142 1.531776 0.000000 6 C 1.421518 6.152747 2.449748 4.913143 3.769935 7 C 1.420627 5.849805 2.451756 4.464726 3.780023 8 C 2.435066 4.845942 1.464751 3.773001 2.429308 9 C 2.437026 4.441299 1.464668 3.145995 2.442537 10 H 6.757974 1.019664 4.080287 2.049227 2.726141 11 H 7.311612 1.018348 4.527572 2.049495 3.338498 12 H 5.179782 2.162691 2.747997 1.104106 2.177426 13 H 5.417563 2.090032 2.734125 1.095600 2.143563 14 H 4.739774 2.641635 2.085323 2.132395 1.095111 15 H 4.505981 2.676910 2.136090 2.172803 1.110298 16 H 2.025596 6.997316 3.403318 5.848246 4.588615 17 H 2.076580 6.266054 2.726189 4.961866 4.062929 18 H 2.024439 6.529602 3.403921 5.186719 4.600294 19 H 2.076301 5.962332 2.733696 4.505512 4.078216 20 H 3.371467 4.831215 2.095644 3.924562 2.645055 21 H 2.728233 5.119318 2.140355 4.229624 2.737792 22 H 3.367651 4.112250 2.103555 2.815099 2.679051 23 H 2.733776 4.704310 2.134687 3.635810 2.741699 6 7 8 9 10 6 C 0.000000 7 C 2.335434 0.000000 8 C 1.526960 2.814027 0.000000 9 C 2.814418 1.527598 2.392401 0.000000 10 H 6.473680 6.024657 5.127502 4.529993 0.000000 11 H 6.923667 6.466014 5.701904 5.117525 1.626156 12 H 5.119153 4.143344 4.175889 2.855067 2.425314 13 H 4.915728 4.639098 3.938685 3.572329 2.937419 14 H 3.959419 4.529563 2.515618 3.356911 3.066779 15 H 4.231151 4.093221 2.855368 2.641411 2.525786 16 H 1.094335 3.261576 2.170982 3.794000 7.290655 17 H 1.102574 2.623281 2.159375 3.233299 6.736625 18 H 3.261499 1.094379 3.790802 2.170491 6.587717 19 H 2.626496 1.102671 3.240176 2.159815 6.293926 20 H 2.157357 3.794735 1.096850 3.343415 5.244183 21 H 2.158010 3.255129 1.108392 2.706916 5.200569 22 H 3.793256 2.151240 3.347703 1.095385 4.190089 23 H 3.257079 2.160846 2.701650 1.108955 4.563567 11 12 13 14 15 11 H 0.000000 12 H 2.472551 0.000000 13 H 2.356035 1.764595 0.000000 14 H 3.551744 3.058150 2.434625 0.000000 15 H 3.637681 2.570924 3.064926 1.766344 0.000000 16 H 7.817700 6.130159 5.863398 4.615253 4.950306 17 H 6.928731 5.181103 4.724659 4.197887 4.752050 18 H 7.104881 4.681418 5.458285 5.445340 4.741665 19 H 6.458116 4.182246 4.430163 4.765144 4.629672 20 H 5.676394 4.567297 3.917833 2.264543 3.228045 21 H 6.059640 4.601816 4.627844 2.834583 2.723919 22 H 4.618792 2.175887 3.262642 3.719084 2.904086 23 H 5.468827 3.354424 4.293731 3.637796 2.473516 16 17 18 19 20 16 H 0.000000 17 H 1.786163 0.000000 18 H 4.042084 3.606454 0.000000 19 H 3.607514 2.429646 1.785699 0.000000 20 H 2.528366 2.458931 4.821614 4.026650 0.000000 21 H 2.457773 3.068848 4.036888 3.952128 1.780372 22 H 4.822198 4.017343 2.519413 2.452118 4.176283 23 H 4.043505 3.947956 2.459162 3.070938 3.708414 21 22 23 21 H 0.000000 22 H 3.717937 0.000000 23 H 2.543063 1.779039 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.765880 0.254735 0.152573 2 7 0 -3.801381 -0.078608 0.014021 3 7 0 -0.041918 -0.209425 -0.137593 4 6 0 -2.465170 0.316584 -0.448102 5 6 0 -1.406399 -0.497902 0.301534 6 6 0 2.273990 -0.976342 -0.360465 7 6 0 1.876811 1.316650 -0.163773 8 6 0 0.886493 -1.293114 0.192811 9 6 0 0.476311 1.055792 0.387686 10 1 0 -3.942425 0.245796 0.970360 11 1 0 -4.510997 0.389883 -0.546330 12 1 0 -2.261752 1.396958 -0.345813 13 1 0 -2.385674 0.081273 -1.515177 14 1 0 -1.614022 -1.556434 0.112666 15 1 0 -1.523706 -0.345040 1.394985 16 1 0 2.993876 -1.746103 -0.065841 17 1 0 2.227842 -0.936062 -1.461335 18 1 0 2.303869 2.221678 0.279183 19 1 0 1.819718 1.450313 -1.256823 20 1 0 0.518397 -2.225506 -0.252419 21 1 0 0.963550 -1.450343 1.287284 22 1 0 -0.184650 1.876927 0.089800 23 1 0 0.519792 1.045011 1.495736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1816594 0.7949429 0.7086883 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.8198235347 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -421.758719306 A.U. after 7 cycles Convg = 0.2708D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000062149 RMS 0.000025600 Step number 28 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.83D-03 DXMaxT set to 1.00D+00 Eigenvalues --- -3.12423 0.00214 0.00253 0.00468 0.00672 Eigenvalues --- 0.00794 0.01641 0.03111 0.03585 0.03878 Eigenvalues --- 0.04502 0.04859 0.05044 0.05450 0.05477 Eigenvalues --- 0.05500 0.05679 0.05793 0.06175 0.06225 Eigenvalues --- 0.07296 0.08290 0.08809 0.09012 0.09205 Eigenvalues --- 0.09571 0.10909 0.11425 0.11703 0.12925 Eigenvalues --- 0.13069 0.14023 0.14991 0.15832 0.17094 Eigenvalues --- 0.17586 0.18995 0.21004 0.22217 0.24185 Eigenvalues --- 0.26325 0.28217 0.28682 0.30417 0.32130 Eigenvalues --- 0.33660 0.34189 0.34237 0.34319 0.34329 Eigenvalues --- 0.34362 0.34476 0.34525 0.34560 0.34642 Eigenvalues --- 0.34755 0.35363 0.35880 0.36434 0.38175 Eigenvalues --- 0.40064 0.43238 0.441041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.124231 Eigenvector: 1 R1 0.01621 R2 0.08164 R3 -0.16529 R4 -0.02900 R5 -0.02464 R6 0.04724 R7 0.18899 R8 -0.07072 R9 0.03328 R10 0.01294 R11 0.02247 R12 -0.02501 R13 0.04648 R14 -0.06272 R15 0.00246 R16 0.02039 R17 0.08424 R18 0.01578 R19 -0.01003 R20 0.03700 R21 -0.02496 R22 0.01544 R23 -0.08083 A1 -0.03088 A2 0.06883 A3 0.10163 A4 -0.03781 A5 -0.13971 A6 0.15494 A7 0.02885 A8 0.05520 A9 0.02902 A10 0.07782 A11 -0.08613 A12 -0.07060 A13 -0.00949 A14 -0.10106 A15 -0.00122 A16 0.09849 A17 0.00136 A18 -0.01609 A19 0.02255 A20 -0.03272 A21 0.05517 A22 0.02085 A23 -0.12066 A24 0.08406 A25 -0.00824 A26 -0.04432 A27 0.05444 A28 0.01922 A29 -0.02073 A30 -0.01295 A31 0.00696 A32 -0.01644 A33 0.20704 A34 -0.11238 A35 -0.18405 A36 0.14873 A37 -0.04821 A38 0.05400 A39 0.09672 A40 -0.13834 A41 -0.05716 A42 0.06168 A43 -0.01813 D1 -0.19848 D2 -0.06728 D3 -0.09990 D4 0.07637 D5 0.05994 D6 0.10930 D7 -0.09561 D8 -0.04608 D9 -0.10483 D10 -0.04408 D11 0.00545 D12 -0.05330 D13 -0.06233 D14 -0.12385 D15 -0.04066 D16 -0.11170 D17 -0.17321 D18 -0.09003 D19 -0.05910 D20 0.04843 D21 0.04317 D22 0.06244 D23 0.16998 D24 0.16472 D25 -0.17924 D26 -0.15545 D27 -0.20209 D28 -0.13336 D29 -0.10957 D30 -0.15621 D31 0.00653 D32 0.06801 D33 0.04895 D34 0.02242 D35 0.08391 D36 0.06484 D37 -0.07711 D38 -0.01563 D39 -0.03469 D40 0.08804 D41 0.21833 D42 0.14117 D43 0.05799 D44 0.18827 D45 0.11112 D46 0.02636 D47 0.15664 D48 0.07949 D49 0.06134 D50 -0.05497 D51 -0.03579 D52 0.03507 D53 -0.08124 D54 -0.06206 D55 0.04754 D56 -0.06877 D57 -0.04959 DIIS coeff's: 1.72600 -0.68870 -0.05376 0.01688 0.02301 DIIS coeff's: -0.02576 0.01093 -0.00434 -0.00341 -0.00062 DIIS coeff's: 0.00050 -0.00073 0.00000 Cosine: 0.891 > 0.500 Length: 1.237 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00057354 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68628 -0.00003 -0.00006 -0.00004 -0.00009 2.68619 R2 2.68460 -0.00003 0.00000 -0.00000 -0.00000 2.68459 R3 2.77423 0.00003 -0.00008 -0.00001 -0.00009 2.77414 R4 1.92689 0.00001 -0.00000 0.00000 -0.00000 1.92689 R5 1.92440 0.00001 -0.00001 0.00001 -0.00000 1.92440 R6 2.76305 -0.00001 -0.00001 0.00002 0.00001 2.76306 R7 2.76798 -0.00004 0.00000 0.00002 0.00002 2.76799 R8 2.76782 0.00003 0.00005 0.00001 0.00007 2.76789 R9 2.89464 -0.00000 0.00004 0.00001 0.00005 2.89469 R10 2.08646 0.00000 0.00002 0.00001 0.00003 2.08648 R11 2.07038 -0.00001 -0.00001 0.00001 -0.00001 2.07038 R12 2.06946 0.00001 -0.00000 0.00000 0.00000 2.06946 R13 2.09816 -0.00001 0.00001 -0.00001 0.00000 2.09816 R14 2.88554 0.00002 -0.00001 0.00003 0.00002 2.88556 R15 2.06799 0.00000 -0.00000 0.00001 0.00001 2.06800 R16 2.08356 0.00000 0.00001 0.00001 0.00003 2.08359 R17 2.88674 -0.00002 -0.00002 0.00001 -0.00001 2.88673 R18 2.06808 -0.00000 0.00001 -0.00000 0.00000 2.06808 R19 2.08375 0.00000 -0.00001 0.00001 0.00000 2.08375 R20 2.07275 -0.00000 0.00000 0.00001 0.00002 2.07276 R21 2.09456 0.00000 0.00000 -0.00001 -0.00000 2.09455 R22 2.06998 -0.00000 -0.00000 0.00001 0.00000 2.06998 R23 2.09562 0.00001 -0.00002 -0.00001 -0.00003 2.09559 A1 1.92883 0.00001 0.00002 -0.00002 -0.00000 1.92883 A2 1.91293 -0.00002 0.00007 0.00001 0.00008 1.91300 A3 1.91473 -0.00003 0.00004 0.00001 0.00005 1.91478 A4 1.84765 0.00001 0.00003 0.00003 0.00006 1.84771 A5 1.95820 0.00006 0.00001 0.00006 0.00007 1.95827 A6 1.97459 -0.00005 -0.00009 -0.00002 -0.00011 1.97448 A7 1.91127 -0.00002 -0.00004 -0.00005 -0.00010 1.91118 A8 1.90915 -0.00001 0.00005 -0.00000 0.00005 1.90920 A9 1.98443 -0.00001 0.00005 0.00003 0.00008 1.98450 A10 1.89106 -0.00002 0.00005 -0.00007 -0.00002 1.89104 A11 1.92582 0.00002 -0.00002 0.00001 -0.00001 1.92581 A12 1.88840 0.00002 -0.00003 0.00003 -0.00000 1.88840 A13 1.86192 0.00000 -0.00010 0.00000 -0.00010 1.86182 A14 1.97485 0.00001 -0.00001 -0.00009 -0.00010 1.97475 A15 1.89214 0.00001 -0.00007 0.00009 0.00003 1.89216 A16 1.94680 -0.00002 0.00010 -0.00004 0.00006 1.94686 A17 1.87393 0.00000 -0.00008 0.00011 0.00003 1.87396 A18 1.91318 0.00001 0.00005 -0.00003 0.00002 1.91319 A19 1.85761 -0.00001 -0.00001 -0.00002 -0.00003 1.85758 A20 1.94262 0.00001 0.00003 0.00002 0.00005 1.94267 A21 1.85915 -0.00002 -0.00002 0.00003 0.00001 1.85916 A22 1.92111 -0.00000 0.00006 -0.00001 0.00004 1.92116 A23 1.93293 0.00003 -0.00001 -0.00002 -0.00003 1.93291 A24 1.90850 -0.00003 -0.00004 -0.00001 -0.00005 1.90846 A25 1.89868 0.00000 -0.00001 -0.00002 -0.00003 1.89865 A26 1.94521 0.00001 0.00001 -0.00001 -0.00001 1.94520 A27 1.85857 -0.00002 -0.00003 0.00001 -0.00002 1.85855 A28 1.92170 -0.00000 0.00001 -0.00000 0.00001 1.92171 A29 1.93143 0.00001 0.00002 -0.00000 0.00002 1.93144 A30 1.90824 0.00000 0.00000 0.00001 0.00001 1.90825 A31 1.89778 -0.00000 -0.00000 -0.00001 -0.00001 1.89777 A32 1.91849 0.00000 -0.00001 -0.00000 -0.00001 1.91848 A33 1.90143 -0.00005 0.00000 0.00005 0.00005 1.90148 A34 1.95169 0.00003 0.00001 -0.00003 -0.00002 1.95167 A35 1.91156 0.00005 -0.00002 -0.00002 -0.00004 1.91153 A36 1.90080 -0.00004 0.00002 0.00002 0.00004 1.90084 A37 1.87923 0.00001 -0.00001 -0.00001 -0.00002 1.87921 A38 1.92029 -0.00001 0.00003 0.00001 0.00004 1.92033 A39 1.91402 -0.00002 0.00004 -0.00002 0.00002 1.91404 A40 1.94316 0.00003 -0.00008 0.00000 -0.00008 1.94308 A41 1.90394 0.00001 0.00002 -0.00001 0.00001 1.90395 A42 1.90331 -0.00001 -0.00000 0.00003 0.00003 1.90333 A43 1.87829 0.00000 -0.00000 -0.00001 -0.00002 1.87827 D1 -1.01522 0.00006 0.00002 -0.00000 0.00002 -1.01520 D2 -3.12388 0.00002 0.00003 -0.00001 0.00002 -3.12386 D3 1.10373 0.00003 0.00003 -0.00001 0.00003 1.10375 D4 1.01084 -0.00002 -0.00007 0.00001 -0.00006 1.01078 D5 3.11880 -0.00002 -0.00007 0.00001 -0.00005 3.11874 D6 -1.10991 -0.00003 -0.00008 0.00001 -0.00007 -1.10998 D7 1.21975 0.00003 0.00082 0.00017 0.00099 1.22074 D8 -0.94170 0.00001 0.00077 0.00014 0.00091 -0.94079 D9 -3.00842 0.00003 0.00084 0.00016 0.00100 -3.00742 D10 -3.04176 0.00002 0.00091 0.00022 0.00113 -3.04063 D11 1.07997 0.00000 0.00087 0.00019 0.00106 1.08102 D12 -0.98675 0.00002 0.00094 0.00021 0.00115 -0.98561 D13 -2.77045 0.00001 -0.00006 0.00005 -0.00001 -2.77046 D14 -0.69385 0.00003 -0.00020 0.00019 -0.00001 -0.69387 D15 1.34591 0.00001 -0.00019 0.00020 0.00000 1.34591 D16 1.33964 0.00003 0.00006 0.00009 0.00015 1.33978 D17 -2.86695 0.00005 -0.00008 0.00022 0.00014 -2.86681 D18 -0.82719 0.00003 -0.00008 0.00023 0.00016 -0.82703 D19 3.08314 0.00002 0.00012 0.00000 0.00013 3.08326 D20 0.98847 -0.00001 0.00014 0.00000 0.00015 0.98862 D21 -1.08660 -0.00001 0.00015 0.00000 0.00015 -1.08645 D22 -0.99230 -0.00002 -0.00002 -0.00002 -0.00003 -0.99233 D23 -3.08696 -0.00005 0.00000 -0.00002 -0.00001 -3.08697 D24 1.12115 -0.00005 0.00001 -0.00001 -0.00000 1.12115 D25 -3.09715 0.00006 -0.00008 0.00008 -0.00000 -3.09715 D26 -1.00291 0.00005 -0.00002 0.00006 0.00005 -1.00286 D27 1.07385 0.00006 -0.00005 0.00004 -0.00001 1.07384 D28 0.98763 0.00004 0.00000 0.00005 0.00006 0.98769 D29 3.08187 0.00003 0.00007 0.00004 0.00011 3.08197 D30 -1.12456 0.00004 0.00004 0.00001 0.00005 -1.12451 D31 3.09873 -0.00000 0.00069 0.00028 0.00097 3.09970 D32 1.01166 -0.00002 0.00083 0.00015 0.00098 1.01264 D33 -0.99937 -0.00001 0.00085 0.00013 0.00099 -0.99839 D34 -0.98891 -0.00000 0.00077 0.00032 0.00109 -0.98782 D35 -3.07599 -0.00002 0.00090 0.00020 0.00110 -3.07489 D36 1.19617 -0.00001 0.00093 0.00018 0.00111 1.19727 D37 1.04206 0.00002 0.00062 0.00035 0.00097 1.04303 D38 -1.04502 0.00000 0.00076 0.00022 0.00098 -1.04404 D39 -3.05605 0.00001 0.00078 0.00020 0.00098 -3.05507 D40 1.01280 -0.00002 0.00004 0.00002 0.00006 1.01286 D41 3.10130 -0.00006 0.00003 0.00007 0.00009 3.10140 D42 -1.13093 -0.00004 0.00001 0.00005 0.00007 -1.13086 D43 3.07758 -0.00002 0.00002 0.00007 0.00009 3.07767 D44 -1.11710 -0.00005 0.00001 0.00011 0.00012 -1.11698 D45 0.93385 -0.00003 -0.00000 0.00010 0.00010 0.93395 D46 -1.11348 -0.00001 -0.00003 0.00003 0.00000 -1.11348 D47 0.97502 -0.00004 -0.00004 0.00007 0.00004 0.97506 D48 3.02597 -0.00002 -0.00005 0.00006 0.00001 3.02598 D49 -1.00383 -0.00002 0.00005 -0.00007 -0.00002 -1.00385 D50 -3.10416 0.00001 -0.00003 -0.00005 -0.00008 -3.10424 D51 1.13210 0.00001 -0.00003 -0.00004 -0.00008 1.13202 D52 -3.06856 -0.00001 0.00007 -0.00007 -0.00000 -3.06857 D53 1.11429 0.00002 -0.00001 -0.00005 -0.00006 1.11422 D54 -0.93264 0.00002 -0.00001 -0.00005 -0.00006 -0.93270 D55 1.12473 -0.00001 0.00006 -0.00007 -0.00001 1.12471 D56 -0.97561 0.00002 -0.00002 -0.00005 -0.00007 -0.97568 D57 -3.02254 0.00001 -0.00002 -0.00005 -0.00007 -3.02260 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003843 0.001800 NO RMS Displacement 0.000574 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.577032 0.000000 3 N 2.860717 3.764772 0.000000 4 C 5.265746 1.468010 2.498996 0.000000 5 C 4.242271 2.448376 1.462146 1.531805 0.000000 6 C 1.421469 6.152928 2.449754 4.913112 3.769989 7 C 1.420626 5.849435 2.451812 4.464640 3.780016 8 C 2.435075 4.846195 1.464760 3.773026 2.429379 9 C 2.437015 4.440814 1.464703 3.145930 2.442484 10 H 6.757738 1.019664 4.080413 2.049236 2.726699 11 H 7.311545 1.018348 4.527520 2.049486 3.338495 12 H 5.179104 2.162711 2.747452 1.104120 2.177451 13 H 5.418144 2.089973 2.734475 1.095596 2.143584 14 H 4.739878 2.642167 2.085347 2.132443 1.095112 15 H 4.506018 2.676528 2.136135 2.172840 1.110299 16 H 2.025567 6.997579 3.403319 5.848230 4.588672 17 H 2.076579 6.266335 2.726157 4.961789 4.062965 18 H 2.024425 6.529022 3.403981 5.186630 4.600263 19 H 2.076305 5.962102 2.733755 4.505412 4.078244 20 H 3.371448 4.831928 2.095697 3.924729 2.645261 21 H 2.728262 5.119371 2.140346 4.229622 2.737789 22 H 3.367649 4.111524 2.103602 2.815010 2.678975 23 H 2.733746 4.703617 2.134651 3.635742 2.741547 6 7 8 9 10 6 C 0.000000 7 C 2.335392 0.000000 8 C 1.526971 2.814027 0.000000 9 C 2.814347 1.527592 2.392355 0.000000 10 H 6.474030 6.023896 5.128187 4.529214 0.000000 11 H 6.923687 6.465858 5.701977 5.117372 1.626194 12 H 5.118429 4.142549 4.175472 2.854584 2.425110 13 H 4.916114 4.639842 3.938899 3.572990 2.937361 14 H 3.959574 4.529627 2.515743 3.356886 3.068210 15 H 4.231230 4.093167 2.855493 2.641312 2.526084 16 H 1.094338 3.261551 2.170974 3.793940 7.291243 17 H 1.102587 2.623293 2.159361 3.233256 6.736968 18 H 3.261444 1.094379 3.790786 2.170499 6.586566 19 H 2.626503 1.102672 3.240221 2.159818 6.293195 20 H 2.157344 3.794760 1.096858 3.343427 5.245538 21 H 2.158049 3.255105 1.108390 2.706823 5.201212 22 H 3.793226 2.151242 3.347690 1.095386 4.188696 23 H 3.256934 2.160852 2.701489 1.108941 4.562694 11 12 13 14 15 11 H 0.000000 12 H 2.472982 0.000000 13 H 2.355607 1.764540 0.000000 14 H 3.551830 3.058168 2.434297 0.000000 15 H 3.637611 2.571393 3.064922 1.766329 0.000000 16 H 7.817751 6.129522 5.863681 4.615398 4.950415 17 H 6.928732 5.180136 4.725043 4.198043 4.752106 18 H 7.104670 4.680738 5.459099 5.445367 4.741562 19 H 6.457975 4.181163 4.430988 4.765280 4.629643 20 H 5.676682 4.567002 3.917935 2.264836 3.228303 21 H 6.059652 4.601646 4.627953 2.834589 2.723992 22 H 4.618558 2.175314 3.263497 3.719054 2.903885 23 H 5.468635 3.354385 4.294224 3.637610 2.473317 16 17 18 19 20 16 H 0.000000 17 H 1.786156 0.000000 18 H 4.042042 3.606471 0.000000 19 H 3.607528 2.429704 1.785694 0.000000 20 H 2.528278 2.458891 4.821621 4.026736 0.000000 21 H 2.457830 3.068865 4.036836 3.952146 1.780363 22 H 4.822169 4.017361 2.519408 2.452155 4.176359 23 H 4.043366 3.947853 2.459212 3.070945 3.708290 21 22 23 21 H 0.000000 22 H 3.717840 0.000000 23 H 2.542833 1.779017 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.765823 0.255043 0.152637 2 7 0 -3.801314 -0.078103 0.014544 3 7 0 -0.041924 -0.209670 -0.137707 4 6 0 -2.465150 0.316077 -0.448425 5 6 0 -1.406379 -0.498244 0.301449 6 6 0 2.274176 -0.976092 -0.360359 7 6 0 1.876570 1.316791 -0.163750 8 6 0 0.886702 -1.293142 0.192844 9 6 0 0.476096 1.055651 0.387625 10 1 0 -3.942257 0.247949 0.970337 11 1 0 -4.510970 0.389389 -0.546590 12 1 0 -2.261147 1.396458 -0.347221 13 1 0 -2.386212 0.079843 -1.515333 14 1 0 -1.613901 -1.556827 0.112748 15 1 0 -1.523784 -0.345231 1.394869 16 1 0 2.994176 -1.745733 -0.065694 17 1 0 2.228045 -0.935903 -1.461248 18 1 0 2.303447 2.221887 0.279244 19 1 0 1.819523 1.450470 -1.256801 20 1 0 0.518897 -2.225677 -0.252347 21 1 0 0.963672 -1.450279 1.287336 22 1 0 -0.184999 1.876695 0.089783 23 1 0 0.519500 1.044779 1.495663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1815982 0.7949559 0.7087038 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.8210429176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -421.758719365 A.U. after 7 cycles Convg = 0.2333D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000062004 RMS 0.000025764 Step number 29 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.97D-01 RLast= 4.03D-03 DXMaxT set to 1.00D+00 Eigenvalues --- -5.64924 0.00181 0.00274 0.00473 0.00677 Eigenvalues --- 0.00797 0.01633 0.03118 0.03515 0.03787 Eigenvalues --- 0.04440 0.04912 0.05018 0.05395 0.05451 Eigenvalues --- 0.05504 0.05671 0.05771 0.06164 0.06222 Eigenvalues --- 0.07363 0.08374 0.08800 0.09033 0.09172 Eigenvalues --- 0.09602 0.10909 0.11447 0.11683 0.12731 Eigenvalues --- 0.13002 0.13883 0.15086 0.15859 0.16882 Eigenvalues --- 0.17647 0.18812 0.20713 0.22231 0.24070 Eigenvalues --- 0.26284 0.28319 0.28661 0.30330 0.32093 Eigenvalues --- 0.33474 0.33956 0.34241 0.34310 0.34335 Eigenvalues --- 0.34422 0.34483 0.34523 0.34528 0.34658 Eigenvalues --- 0.34779 0.35256 0.35851 0.36369 0.38052 Eigenvalues --- 0.40253 0.43062 0.441241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 5.649243 Eigenvector: 1 R1 -0.02281 R2 0.07878 R3 -0.18175 R4 -0.02232 R5 -0.02416 R6 0.06196 R7 0.20619 R8 -0.04940 R9 0.05253 R10 0.02282 R11 0.01145 R12 -0.02597 R13 0.05405 R14 -0.05003 R15 0.00606 R16 0.03222 R17 0.08862 R18 0.01920 R19 -0.00897 R20 0.05000 R21 -0.02831 R22 0.02221 R23 -0.09717 A1 -0.01767 A2 0.08123 A3 0.10285 A4 -0.04012 A5 -0.10864 A6 0.13806 A7 0.01289 A8 0.06777 A9 0.03473 A10 0.06826 A11 -0.09395 A12 -0.06823 A13 -0.01341 A14 -0.12794 A15 0.01154 A16 0.10862 A17 0.00545 A18 -0.00761 A19 0.01489 A20 -0.02598 A21 0.04850 A22 0.02982 A23 -0.11725 A24 0.07253 A25 -0.00893 A26 -0.04466 A27 0.04874 A28 0.02226 A29 -0.01323 A30 -0.01478 A31 0.00424 A32 -0.01572 A33 0.20913 A34 -0.11240 A35 -0.18075 A36 0.14453 A37 -0.05004 A38 0.05717 A39 0.10352 A40 -0.15226 A41 -0.06339 A42 0.07386 A43 -0.02018 D1 -0.19160 D2 -0.06425 D3 -0.09699 D4 0.06807 D5 0.05697 D6 0.10146 D7 -0.09323 D8 -0.04719 D9 -0.09804 D10 -0.03670 D11 0.00934 D12 -0.04151 D13 -0.06544 D14 -0.12983 D15 -0.04237 D16 -0.10486 D17 -0.16926 D18 -0.08179 D19 -0.04516 D20 0.05662 D21 0.05228 D22 0.06504 D23 0.16682 D24 0.16248 D25 -0.16169 D26 -0.13933 D27 -0.19284 D28 -0.13163 D29 -0.10927 D30 -0.16278 D31 0.00633 D32 0.06540 D33 0.04879 D34 0.03295 D35 0.09201 D36 0.07541 D37 -0.07422 D38 -0.01515 D39 -0.03175 D40 0.08840 D41 0.22374 D42 0.14383 D43 0.05653 D44 0.19187 D45 0.11195 D46 0.01882 D47 0.15416 D48 0.07424 D49 0.06517 D50 -0.05755 D51 -0.03929 D52 0.04139 D53 -0.08133 D54 -0.06307 D55 0.05374 D56 -0.06899 D57 -0.05073 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.60175 -0.41142 -0.19065 -0.01013 0.01125 DIIS coeff's: 0.00347 -0.00859 0.00151 0.00156 -0.00167 DIIS coeff's: 0.00249 0.00060 -0.00018 Cosine: 0.905 > 0.500 Length: 1.142 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00055478 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68619 -0.00001 -0.00006 -0.00001 -0.00007 2.68612 R2 2.68459 -0.00002 0.00001 0.00000 0.00001 2.68460 R3 2.77414 0.00005 -0.00005 0.00000 -0.00005 2.77408 R4 1.92689 0.00001 -0.00000 -0.00000 -0.00001 1.92688 R5 1.92440 0.00001 -0.00001 0.00000 -0.00001 1.92439 R6 2.76306 -0.00001 0.00002 0.00001 0.00003 2.76308 R7 2.76799 -0.00005 0.00002 0.00001 0.00002 2.76802 R8 2.76789 0.00002 0.00005 -0.00002 0.00004 2.76792 R9 2.89469 -0.00001 0.00004 -0.00001 0.00004 2.89473 R10 2.08648 -0.00001 0.00002 -0.00000 0.00001 2.08650 R11 2.07038 -0.00001 -0.00002 0.00002 -0.00000 2.07037 R12 2.06946 0.00001 0.00000 -0.00001 -0.00000 2.06946 R13 2.09816 -0.00001 -0.00000 -0.00000 -0.00000 2.09816 R14 2.88556 0.00002 0.00001 0.00001 0.00002 2.88558 R15 2.06800 0.00000 0.00001 0.00000 0.00001 2.06801 R16 2.08359 -0.00000 0.00002 0.00000 0.00002 2.08361 R17 2.88673 -0.00002 -0.00000 0.00000 0.00000 2.88673 R18 2.06808 -0.00000 0.00001 -0.00000 0.00000 2.06808 R19 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 R20 2.07276 -0.00001 0.00002 -0.00000 0.00002 2.07278 R21 2.09455 0.00001 -0.00000 -0.00001 -0.00001 2.09454 R22 2.06998 -0.00000 0.00001 0.00000 0.00001 2.06999 R23 2.09559 0.00002 -0.00003 0.00000 -0.00003 2.09557 A1 1.92883 0.00001 0.00001 -0.00001 0.00000 1.92883 A2 1.91300 -0.00002 0.00011 0.00001 0.00012 1.91313 A3 1.91478 -0.00003 0.00004 0.00002 0.00006 1.91484 A4 1.84771 0.00001 0.00006 -0.00002 0.00005 1.84776 A5 1.95827 0.00004 0.00006 0.00001 0.00008 1.95835 A6 1.97448 -0.00004 -0.00006 0.00001 -0.00005 1.97443 A7 1.91118 -0.00001 -0.00003 -0.00002 -0.00005 1.91112 A8 1.90920 -0.00001 0.00005 0.00001 0.00007 1.90927 A9 1.98450 -0.00001 0.00010 -0.00002 0.00008 1.98458 A10 1.89104 -0.00002 -0.00005 0.00004 -0.00001 1.89103 A11 1.92581 0.00002 -0.00003 -0.00004 -0.00007 1.92573 A12 1.88840 0.00002 0.00000 0.00001 0.00001 1.88841 A13 1.86182 0.00000 -0.00008 0.00000 -0.00008 1.86174 A14 1.97475 0.00003 -0.00008 -0.00001 -0.00009 1.97466 A15 1.89216 0.00000 0.00004 -0.00000 0.00003 1.89219 A16 1.94686 -0.00003 0.00005 -0.00000 0.00005 1.94690 A17 1.87396 -0.00000 -0.00000 0.00003 0.00003 1.87399 A18 1.91319 0.00001 0.00003 0.00000 0.00003 1.91322 A19 1.85758 -0.00001 -0.00003 -0.00002 -0.00004 1.85754 A20 1.94267 0.00001 0.00002 0.00001 0.00004 1.94271 A21 1.85916 -0.00002 0.00002 0.00001 0.00003 1.85919 A22 1.92116 -0.00001 0.00004 0.00000 0.00004 1.92120 A23 1.93291 0.00003 -0.00001 -0.00001 -0.00002 1.93289 A24 1.90846 -0.00003 -0.00004 -0.00001 -0.00006 1.90840 A25 1.89865 0.00000 -0.00003 0.00000 -0.00003 1.89862 A26 1.94520 0.00001 -0.00000 0.00001 0.00000 1.94521 A27 1.85855 -0.00002 -0.00001 0.00001 -0.00000 1.85855 A28 1.92171 -0.00000 0.00001 -0.00001 0.00000 1.92171 A29 1.93144 0.00001 0.00001 -0.00001 0.00000 1.93145 A30 1.90825 0.00000 0.00001 -0.00001 -0.00000 1.90825 A31 1.89777 -0.00000 -0.00002 0.00002 -0.00001 1.89776 A32 1.91848 0.00000 -0.00000 0.00000 -0.00000 1.91848 A33 1.90148 -0.00006 0.00004 0.00003 0.00007 1.90156 A34 1.95167 0.00003 -0.00002 -0.00001 -0.00003 1.95164 A35 1.91153 0.00005 -0.00002 -0.00002 -0.00003 1.91149 A36 1.90084 -0.00004 0.00002 -0.00001 0.00001 1.90085 A37 1.87921 0.00001 -0.00002 -0.00000 -0.00003 1.87918 A38 1.92033 -0.00001 0.00004 0.00000 0.00005 1.92038 A39 1.91404 -0.00003 0.00004 0.00001 0.00005 1.91409 A40 1.94308 0.00004 -0.00008 -0.00000 -0.00008 1.94300 A41 1.90395 0.00001 -0.00000 -0.00000 -0.00000 1.90395 A42 1.90333 -0.00002 0.00003 -0.00001 0.00002 1.90335 A43 1.87827 0.00001 -0.00003 0.00000 -0.00003 1.87825 D1 -1.01520 0.00006 -0.00001 0.00003 0.00002 -1.01518 D2 -3.12386 0.00002 -0.00003 0.00003 -0.00000 -3.12386 D3 1.10375 0.00003 -0.00002 0.00002 0.00000 1.10375 D4 1.01078 -0.00002 -0.00005 -0.00001 -0.00006 1.01072 D5 3.11874 -0.00002 -0.00004 -0.00001 -0.00005 3.11869 D6 -1.10998 -0.00003 -0.00007 0.00001 -0.00006 -1.11004 D7 1.22074 0.00003 0.00047 -0.00004 0.00043 1.22117 D8 -0.94079 0.00001 0.00040 0.00002 0.00042 -0.94037 D9 -3.00742 0.00003 0.00047 0.00000 0.00048 -3.00695 D10 -3.04063 0.00001 0.00064 -0.00004 0.00059 -3.04004 D11 1.08102 -0.00000 0.00056 0.00002 0.00058 1.08160 D12 -0.98561 0.00002 0.00064 0.00000 0.00064 -0.98497 D13 -2.77046 0.00002 0.00035 0.00011 0.00046 -2.77000 D14 -0.69387 0.00004 0.00032 0.00014 0.00046 -0.69341 D15 1.34591 0.00001 0.00034 0.00011 0.00045 1.34636 D16 1.33978 0.00003 0.00039 0.00012 0.00051 1.34030 D17 -2.86681 0.00005 0.00036 0.00015 0.00051 -2.86630 D18 -0.82703 0.00003 0.00038 0.00013 0.00050 -0.82653 D19 3.08326 0.00002 0.00008 -0.00001 0.00007 3.08333 D20 0.98862 -0.00001 0.00007 -0.00001 0.00006 0.98869 D21 -1.08645 -0.00001 0.00009 -0.00002 0.00006 -1.08638 D22 -0.99233 -0.00002 0.00002 -0.00001 0.00001 -0.99231 D23 -3.08697 -0.00005 0.00002 -0.00001 0.00001 -3.08696 D24 1.12115 -0.00005 0.00003 -0.00002 0.00001 1.12116 D25 -3.09715 0.00005 -0.00002 0.00003 0.00001 -3.09713 D26 -1.00286 0.00005 0.00003 0.00003 0.00007 -1.00279 D27 1.07384 0.00006 -0.00003 0.00005 0.00002 1.07386 D28 0.98769 0.00004 -0.00003 0.00003 -0.00001 0.98768 D29 3.08197 0.00003 0.00002 0.00003 0.00005 3.08203 D30 -1.12451 0.00005 -0.00004 0.00004 -0.00000 -1.12451 D31 3.09970 -0.00000 0.00076 0.00011 0.00086 3.10057 D32 1.01264 -0.00002 0.00076 0.00010 0.00086 1.01350 D33 -0.99839 -0.00001 0.00078 0.00010 0.00088 -0.99751 D34 -0.98782 -0.00001 0.00090 0.00006 0.00096 -0.98686 D35 -3.07489 -0.00002 0.00091 0.00005 0.00096 -3.07393 D36 1.19727 -0.00002 0.00092 0.00006 0.00098 1.19825 D37 1.04303 0.00002 0.00079 0.00005 0.00084 1.04386 D38 -1.04404 0.00000 0.00080 0.00004 0.00083 -1.04321 D39 -3.05507 0.00001 0.00081 0.00004 0.00085 -3.05421 D40 1.01286 -0.00003 0.00004 -0.00001 0.00003 1.01289 D41 3.10140 -0.00006 0.00008 0.00002 0.00010 3.10150 D42 -1.13086 -0.00004 0.00005 0.00000 0.00005 -1.13081 D43 3.07767 -0.00002 0.00008 0.00000 0.00008 3.07775 D44 -1.11698 -0.00005 0.00012 0.00003 0.00015 -1.11683 D45 0.93395 -0.00003 0.00009 0.00002 0.00010 0.93405 D46 -1.11348 -0.00001 0.00000 -0.00001 -0.00001 -1.11349 D47 0.97506 -0.00005 0.00004 0.00002 0.00006 0.97512 D48 3.02598 -0.00002 0.00001 0.00000 0.00002 3.02600 D49 -1.00385 -0.00002 0.00005 -0.00003 0.00002 -1.00383 D50 -3.10424 0.00001 -0.00003 -0.00004 -0.00007 -3.10431 D51 1.13202 0.00001 -0.00000 -0.00004 -0.00004 1.13198 D52 -3.06857 -0.00001 0.00006 -0.00004 0.00002 -3.06855 D53 1.11422 0.00002 -0.00002 -0.00005 -0.00007 1.11415 D54 -0.93270 0.00002 0.00000 -0.00005 -0.00004 -0.93274 D55 1.12471 -0.00001 0.00007 -0.00004 0.00003 1.12474 D56 -0.97568 0.00002 -0.00001 -0.00006 -0.00006 -0.97574 D57 -3.02260 0.00001 0.00002 -0.00005 -0.00004 -3.02264 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000555 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.577010 0.000000 3 N 2.860771 3.764783 0.000000 4 C 5.265801 1.467982 2.498949 0.000000 5 C 4.242332 2.448425 1.462160 1.531823 0.000000 6 C 1.421433 6.153066 2.449773 4.913018 3.770060 7 C 1.420630 5.849270 2.451867 4.464739 3.780044 8 C 2.435087 4.846396 1.464772 3.772972 2.429462 9 C 2.437021 4.440595 1.464722 3.146130 2.442470 10 H 6.757602 1.019660 4.080453 2.049295 2.727053 11 H 7.311587 1.018343 4.527516 2.049497 3.338529 12 H 5.178644 2.162745 2.746914 1.104126 2.177420 13 H 5.418683 2.089938 2.734788 1.095594 2.143609 14 H 4.739887 2.642660 2.085381 2.132477 1.095110 15 H 4.506137 2.676226 2.136179 2.172879 1.110299 16 H 2.025561 6.997778 3.403336 5.848132 4.588751 17 H 2.076583 6.266462 2.726135 4.961535 4.062995 18 H 2.024430 6.528743 3.404031 5.186816 4.600266 19 H 2.076312 5.961979 2.733825 4.505402 4.078295 20 H 3.371440 4.832412 2.095770 3.924653 2.645458 21 H 2.728271 5.119510 2.140335 4.229674 2.737833 22 H 3.367659 4.111180 2.103661 2.815322 2.678966 23 H 2.733740 4.703309 2.134599 3.636034 2.741450 6 7 8 9 10 6 C 0.000000 7 C 2.335367 0.000000 8 C 1.526982 2.814038 0.000000 9 C 2.814304 1.527592 2.392335 0.000000 10 H 6.474280 6.023346 5.128702 4.528668 0.000000 11 H 6.923690 6.465877 5.702032 5.117431 1.626216 12 H 5.117740 4.142033 4.175066 2.854448 2.425123 13 H 4.916251 4.640717 3.938858 3.573882 2.937366 14 H 3.959640 4.529680 2.515716 3.356841 3.069232 15 H 4.231472 4.093079 2.855833 2.641126 2.526182 16 H 1.094343 3.261550 2.170974 3.793920 7.291701 17 H 1.102599 2.623303 2.159339 3.233212 6.737117 18 H 3.261416 1.094382 3.790786 2.170505 6.585756 19 H 2.626518 1.102673 3.240269 2.159817 6.292592 20 H 2.157336 3.794802 1.096869 3.343464 5.246523 21 H 2.158063 3.255083 1.108385 2.706770 5.201806 22 H 3.793221 2.151243 3.347712 1.095393 4.187687 23 H 3.256839 2.160853 2.701383 1.108926 4.562173 11 12 13 14 15 11 H 0.000000 12 H 2.473269 0.000000 13 H 2.355390 1.764492 0.000000 14 H 3.552044 3.058141 2.434025 0.000000 15 H 3.637509 2.571763 3.064930 1.766299 0.000000 16 H 7.817769 6.128931 5.863655 4.615404 4.950757 17 H 6.928625 5.179042 4.725074 4.198196 4.752267 18 H 7.104707 4.680460 5.460154 5.445362 4.741382 19 H 6.457933 4.180189 4.431884 4.765487 4.629547 20 H 5.676821 4.566545 3.917582 2.265000 3.228816 21 H 6.059752 4.601658 4.627925 2.834341 2.724383 22 H 4.618631 2.175215 3.264810 3.719114 2.903500 23 H 5.468737 3.354849 4.295001 3.637317 2.473080 16 17 18 19 20 16 H 0.000000 17 H 1.786149 0.000000 18 H 4.042041 3.606497 0.000000 19 H 3.607552 2.429753 1.785692 0.000000 20 H 2.528196 2.458855 4.821649 4.026834 0.000000 21 H 2.457871 3.068857 4.036793 3.952159 1.780350 22 H 4.822178 4.017371 2.519386 2.452175 4.176469 23 H 4.043301 3.947770 2.459241 3.070941 3.708220 21 22 23 21 H 0.000000 22 H 3.717800 0.000000 23 H 2.542683 1.778992 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.765826 0.255183 0.152590 2 7 0 -3.801314 -0.077658 0.014935 3 7 0 -0.041946 -0.209772 -0.137662 4 6 0 -2.465166 0.315493 -0.448865 5 6 0 -1.406392 -0.498335 0.301578 6 6 0 2.274247 -0.975969 -0.360329 7 6 0 1.876478 1.316865 -0.163770 8 6 0 0.886807 -1.293142 0.192921 9 6 0 0.476033 1.055607 0.387625 10 1 0 -3.942124 0.249833 0.970252 11 1 0 -4.511000 0.388997 -0.546849 12 1 0 -2.260656 1.395907 -0.348991 13 1 0 -2.386659 0.078059 -1.515537 14 1 0 -1.613766 -1.557044 0.113437 15 1 0 -1.523924 -0.344785 1.394908 16 1 0 2.994304 -1.745578 -0.065701 17 1 0 2.228030 -0.935852 -1.461228 18 1 0 2.303293 2.221994 0.279223 19 1 0 1.819398 1.450555 -1.256819 20 1 0 0.519149 -2.225784 -0.252193 21 1 0 0.963799 -1.450199 1.287417 22 1 0 -0.185116 1.876643 0.089856 23 1 0 0.519445 1.044682 1.495647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1815002 0.7949435 0.7087070 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.8191450382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -421.758719333 A.U. after 7 cycles Convg = 0.2296D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000067052 RMS 0.000026979 Step number 30 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.71D-01 RLast= 3.24D-03 DXMaxT set to 5.00D-01 Eigenvalues --- -11.00618 0.00178 0.00267 0.00480 0.00679 Eigenvalues --- 0.00804 0.01638 0.03104 0.03467 0.03701 Eigenvalues --- 0.04424 0.04932 0.05047 0.05381 0.05438 Eigenvalues --- 0.05496 0.05665 0.05760 0.06171 0.06235 Eigenvalues --- 0.07336 0.08373 0.08805 0.09025 0.09165 Eigenvalues --- 0.09634 0.10909 0.11456 0.11669 0.12515 Eigenvalues --- 0.12989 0.13749 0.15008 0.15763 0.16764 Eigenvalues --- 0.17643 0.18863 0.20467 0.22286 0.23930 Eigenvalues --- 0.26273 0.28221 0.28635 0.30384 0.32154 Eigenvalues --- 0.33483 0.33834 0.34244 0.34311 0.34333 Eigenvalues --- 0.34444 0.34458 0.34513 0.34529 0.34663 Eigenvalues --- 0.34784 0.35160 0.35799 0.36384 0.38118 Eigenvalues --- 0.40262 0.43002 0.441331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 11.006181 Eigenvector: 1 R1 -0.04161 R2 0.08387 R3 -0.15559 R4 -0.01251 R5 -0.02275 R6 0.09013 R7 0.22522 R8 -0.02438 R9 0.06334 R10 0.02341 R11 -0.00215 R12 -0.02852 R13 0.05873 R14 -0.03440 R15 0.01308 R16 0.03942 R17 0.10024 R18 0.02403 R19 -0.00678 R20 0.06740 R21 -0.03377 R22 0.03064 R23 -0.11147 A1 -0.00156 A2 0.10398 A3 0.09666 A4 -0.04588 A5 -0.09279 A6 0.13669 A7 0.00056 A8 0.07495 A9 0.04478 A10 0.05305 A11 -0.10202 A12 -0.06013 A13 -0.01586 A14 -0.14196 A15 0.02549 A16 0.10895 A17 0.00258 A18 0.00235 A19 0.00780 A20 -0.02148 A21 0.04811 A22 0.03601 A23 -0.11148 A24 0.05825 A25 -0.01028 A26 -0.04833 A27 0.04804 A28 0.02746 A29 -0.00890 A30 -0.01702 A31 0.00145 A32 -0.01082 A33 0.21049 A34 -0.11447 A35 -0.17741 A36 0.13814 A37 -0.05117 A38 0.06285 A39 0.11241 A40 -0.16522 A41 -0.07200 A42 0.08244 A43 -0.02198 D1 -0.18018 D2 -0.06221 D3 -0.09640 D4 0.05781 D5 0.04942 D6 0.09294 D7 -0.09426 D8 -0.05039 D9 -0.09403 D10 -0.03514 D11 0.00872 D12 -0.03491 D13 -0.06037 D14 -0.12762 D15 -0.04006 D16 -0.09483 D17 -0.16208 D18 -0.07451 D19 -0.03975 D20 0.05414 D21 0.05160 D22 0.07095 D23 0.16483 D24 0.16230 D25 -0.15098 D26 -0.13011 D27 -0.18823 D28 -0.13114 D29 -0.11027 D30 -0.16839 D31 0.00369 D32 0.05577 D33 0.04396 D34 0.04258 D35 0.09466 D36 0.08285 D37 -0.06728 D38 -0.01519 D39 -0.02700 D40 0.08066 D41 0.22274 D42 0.13967 D43 0.05490 D44 0.19698 D45 0.11391 D46 0.01000 D47 0.15208 D48 0.06901 D49 0.07006 D50 -0.06171 D51 -0.04128 D52 0.04669 D53 -0.08508 D54 -0.06465 D55 0.06122 D56 -0.07054 D57 -0.05011 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.58251 -0.40042 -0.33748 0.14697 0.00715 DIIS coeff's: -0.00077 0.00034 0.00090 0.00173 -0.00111 DIIS coeff's: -0.00037 0.00070 -0.00017 Cosine: 0.971 > 0.500 Length: 1.228 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00039639 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68612 0.00000 -0.00004 -0.00000 -0.00005 2.68607 R2 2.68460 -0.00002 0.00000 -0.00000 0.00000 2.68460 R3 2.77408 0.00005 -0.00001 -0.00000 -0.00001 2.77407 R4 1.92688 0.00001 0.00001 -0.00001 0.00000 1.92688 R5 1.92439 0.00001 0.00000 -0.00001 -0.00000 1.92439 R6 2.76308 -0.00002 0.00002 0.00000 0.00003 2.76311 R7 2.76802 -0.00006 0.00002 -0.00000 0.00002 2.76803 R8 2.76792 0.00001 0.00003 -0.00001 0.00001 2.76794 R9 2.89473 -0.00002 0.00001 -0.00000 0.00001 2.89474 R10 2.08650 -0.00001 0.00001 -0.00000 0.00001 2.08650 R11 2.07037 -0.00000 -0.00001 -0.00001 -0.00001 2.07036 R12 2.06946 0.00001 -0.00000 -0.00000 -0.00000 2.06946 R13 2.09816 -0.00002 -0.00000 0.00000 -0.00000 2.09816 R14 2.88558 0.00002 0.00002 0.00000 0.00002 2.88560 R15 2.06801 -0.00000 0.00001 -0.00000 0.00001 2.06802 R16 2.08361 -0.00001 0.00001 0.00000 0.00002 2.08363 R17 2.88673 -0.00002 0.00001 0.00001 0.00002 2.88675 R18 2.06808 -0.00001 0.00000 0.00000 0.00000 2.06809 R19 2.08375 0.00000 0.00000 0.00000 0.00000 2.08375 R20 2.07278 -0.00001 0.00002 -0.00000 0.00002 2.07280 R21 2.09454 0.00001 -0.00001 -0.00000 -0.00001 2.09454 R22 2.06999 -0.00001 0.00001 0.00000 0.00001 2.07001 R23 2.09557 0.00003 -0.00002 0.00000 -0.00002 2.09555 A1 1.92883 0.00001 0.00001 0.00000 0.00002 1.92885 A2 1.91313 -0.00003 0.00007 -0.00000 0.00006 1.91319 A3 1.91484 -0.00003 0.00001 0.00000 0.00001 1.91485 A4 1.84776 0.00001 0.00001 -0.00000 0.00001 1.84777 A5 1.95835 0.00003 0.00007 0.00000 0.00008 1.95842 A6 1.97443 -0.00004 -0.00002 -0.00000 -0.00003 1.97440 A7 1.91112 -0.00000 -0.00002 0.00000 -0.00002 1.91110 A8 1.90927 -0.00002 0.00004 0.00001 0.00004 1.90931 A9 1.98458 -0.00001 0.00008 0.00001 0.00009 1.98467 A10 1.89103 -0.00002 -0.00005 -0.00000 -0.00005 1.89098 A11 1.92573 0.00003 -0.00004 -0.00001 -0.00005 1.92569 A12 1.88841 0.00002 0.00001 0.00000 0.00001 1.88843 A13 1.86174 0.00000 -0.00004 -0.00001 -0.00005 1.86169 A14 1.97466 0.00003 -0.00009 -0.00001 -0.00010 1.97456 A15 1.89219 -0.00000 0.00006 -0.00000 0.00006 1.89225 A16 1.94690 -0.00003 0.00000 0.00001 0.00001 1.94691 A17 1.87399 0.00000 0.00004 0.00001 0.00006 1.87405 A18 1.91322 0.00000 0.00002 -0.00000 0.00002 1.91324 A19 1.85754 -0.00001 -0.00003 -0.00000 -0.00003 1.85750 A20 1.94271 0.00001 0.00003 0.00000 0.00004 1.94274 A21 1.85919 -0.00001 0.00004 -0.00001 0.00003 1.85922 A22 1.92120 -0.00001 0.00002 0.00000 0.00002 1.92122 A23 1.93289 0.00003 -0.00001 -0.00001 -0.00001 1.93287 A24 1.90840 -0.00002 -0.00005 0.00000 -0.00005 1.90836 A25 1.89862 0.00000 -0.00003 0.00000 -0.00003 1.89859 A26 1.94521 0.00001 0.00001 -0.00000 0.00001 1.94521 A27 1.85855 -0.00001 0.00001 -0.00001 0.00000 1.85855 A28 1.92171 -0.00001 0.00001 0.00000 0.00001 1.92173 A29 1.93145 0.00000 -0.00001 -0.00000 -0.00001 1.93143 A30 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A31 1.89776 -0.00000 -0.00001 0.00000 -0.00001 1.89775 A32 1.91848 0.00000 0.00000 -0.00000 0.00000 1.91848 A33 1.90156 -0.00006 0.00006 -0.00001 0.00005 1.90161 A34 1.95164 0.00003 -0.00002 0.00001 -0.00002 1.95163 A35 1.91149 0.00005 -0.00002 -0.00000 -0.00002 1.91147 A36 1.90085 -0.00004 0.00000 0.00000 0.00000 1.90085 A37 1.87918 0.00002 -0.00002 0.00000 -0.00002 1.87916 A38 1.92038 -0.00002 0.00004 0.00001 0.00004 1.92042 A39 1.91409 -0.00003 0.00003 0.00002 0.00005 1.91414 A40 1.94300 0.00005 -0.00006 -0.00001 -0.00007 1.94293 A41 1.90395 0.00002 -0.00002 -0.00000 -0.00002 1.90393 A42 1.90335 -0.00002 0.00003 -0.00000 0.00002 1.90337 A43 1.87825 0.00001 -0.00002 -0.00000 -0.00003 1.87822 D1 -1.01518 0.00006 0.00003 0.00000 0.00004 -1.01514 D2 -3.12386 0.00002 -0.00000 0.00002 0.00001 -3.12385 D3 1.10375 0.00003 0.00000 0.00002 0.00002 1.10377 D4 1.01072 -0.00002 -0.00007 -0.00001 -0.00008 1.01064 D5 3.11869 -0.00002 -0.00007 -0.00002 -0.00009 3.11860 D6 -1.11004 -0.00003 -0.00008 -0.00002 -0.00009 -1.11013 D7 1.22117 0.00003 -0.00002 -0.00000 -0.00002 1.22115 D8 -0.94037 0.00001 -0.00005 -0.00000 -0.00005 -0.94042 D9 -3.00695 0.00003 -0.00001 0.00000 -0.00001 -3.00696 D10 -3.04004 0.00001 0.00004 -0.00001 0.00003 -3.04001 D11 1.08160 -0.00000 0.00001 -0.00001 0.00000 1.08160 D12 -0.98497 0.00001 0.00005 -0.00000 0.00004 -0.98493 D13 -2.77000 0.00002 0.00045 0.00001 0.00046 -2.76954 D14 -0.69341 0.00004 0.00049 0.00002 0.00050 -0.69291 D15 1.34636 0.00001 0.00049 0.00001 0.00050 1.34687 D16 1.34030 0.00003 0.00044 0.00001 0.00045 1.34074 D17 -2.86630 0.00005 0.00048 0.00001 0.00050 -2.86581 D18 -0.82653 0.00003 0.00048 0.00001 0.00049 -0.82603 D19 3.08333 0.00001 0.00002 0.00000 0.00002 3.08335 D20 0.98869 -0.00002 0.00001 0.00001 0.00002 0.98870 D21 -1.08638 -0.00002 0.00001 0.00001 0.00002 -1.08636 D22 -0.99231 -0.00002 0.00003 -0.00000 0.00003 -0.99229 D23 -3.08696 -0.00005 0.00001 0.00001 0.00002 -3.08694 D24 1.12116 -0.00005 0.00002 0.00000 0.00002 1.12118 D25 -3.09713 0.00005 0.00003 0.00001 0.00004 -3.09710 D26 -1.00279 0.00004 0.00005 0.00002 0.00007 -1.00272 D27 1.07386 0.00006 0.00001 0.00001 0.00002 1.07388 D28 0.98768 0.00004 -0.00003 0.00000 -0.00003 0.98766 D29 3.08203 0.00003 -0.00001 0.00001 0.00001 3.08203 D30 -1.12451 0.00005 -0.00005 0.00001 -0.00004 -1.12455 D31 3.10057 -0.00000 0.00055 -0.00003 0.00052 3.10108 D32 1.01350 -0.00002 0.00050 -0.00003 0.00047 1.01397 D33 -0.99751 -0.00002 0.00050 -0.00003 0.00047 -0.99704 D34 -0.98686 -0.00001 0.00064 -0.00002 0.00062 -0.98624 D35 -3.07393 -0.00003 0.00060 -0.00002 0.00057 -3.07335 D36 1.19825 -0.00002 0.00060 -0.00002 0.00057 1.19883 D37 1.04386 0.00002 0.00058 -0.00003 0.00054 1.04440 D38 -1.04321 0.00000 0.00053 -0.00003 0.00050 -1.04271 D39 -3.05421 0.00001 0.00053 -0.00004 0.00050 -3.05372 D40 1.01289 -0.00003 0.00000 -0.00000 -0.00000 1.01289 D41 3.10150 -0.00007 0.00006 -0.00001 0.00005 3.10154 D42 -1.13081 -0.00004 0.00002 -0.00001 0.00002 -1.13079 D43 3.07775 -0.00002 0.00006 -0.00001 0.00005 3.07780 D44 -1.11683 -0.00006 0.00012 -0.00003 0.00010 -1.11673 D45 0.93405 -0.00003 0.00009 -0.00002 0.00006 0.93412 D46 -1.11349 -0.00001 -0.00001 -0.00001 -0.00002 -1.11351 D47 0.97512 -0.00005 0.00005 -0.00002 0.00003 0.97514 D48 3.02600 -0.00002 0.00001 -0.00002 -0.00001 3.02599 D49 -1.00383 -0.00002 0.00005 0.00001 0.00005 -1.00377 D50 -3.10431 0.00002 -0.00000 -0.00002 -0.00002 -3.10433 D51 1.13198 0.00001 0.00002 -0.00001 0.00001 1.13199 D52 -3.06855 -0.00001 0.00004 0.00002 0.00006 -3.06849 D53 1.11415 0.00002 -0.00001 -0.00001 -0.00002 1.11414 D54 -0.93274 0.00002 0.00001 0.00000 0.00002 -0.93273 D55 1.12474 -0.00002 0.00006 0.00001 0.00007 1.12481 D56 -0.97574 0.00002 0.00001 -0.00001 -0.00000 -0.97574 D57 -3.02264 0.00002 0.00003 -0.00000 0.00003 -3.02261 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000396 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4214 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4206 -DE/DX = 0.0 ! ! R3 R(2,4) 1.468 -DE/DX = 0.0001 ! ! R4 R(2,10) 1.0197 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0183 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4622 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4648 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.4647 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5318 -DE/DX = 0.0 ! ! R10 R(4,12) 1.1041 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0951 -DE/DX = 0.0 ! ! R13 R(5,15) 1.1103 -DE/DX = 0.0 ! ! R14 R(6,8) 1.527 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0943 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1026 -DE/DX = 0.0 ! ! R17 R(7,9) 1.5276 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0944 -DE/DX = 0.0 ! ! R19 R(7,19) 1.1027 -DE/DX = 0.0 ! ! R20 R(8,20) 1.0969 -DE/DX = 0.0 ! ! R21 R(8,21) 1.1084 -DE/DX = 0.0 ! ! R22 R(9,22) 1.0954 -DE/DX = 0.0 ! ! R23 R(9,23) 1.1089 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.5138 -DE/DX = 0.0 ! ! A2 A(4,2,10) 109.6141 -DE/DX = 0.0 ! ! A3 A(4,2,11) 109.7121 -DE/DX = 0.0 ! ! A4 A(10,2,11) 105.8688 -DE/DX = 0.0 ! ! A5 A(5,3,8) 112.205 -DE/DX = 0.0 ! ! A6 A(5,3,9) 113.1266 -DE/DX = 0.0 ! ! A7 A(8,3,9) 109.4992 -DE/DX = 0.0 ! ! A8 A(2,4,5) 109.393 -DE/DX = 0.0 ! ! A9 A(2,4,12) 113.708 -DE/DX = 0.0 ! ! A10 A(2,4,13) 108.3478 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.3365 -DE/DX = 0.0 ! ! A12 A(5,4,13) 108.1981 -DE/DX = 0.0 ! ! A13 A(12,4,13) 106.67 -DE/DX = 0.0 ! ! A14 A(3,5,4) 113.1398 -DE/DX = 0.0 ! ! A15 A(3,5,14) 108.4148 -DE/DX = 0.0 ! ! A16 A(3,5,15) 111.5494 -DE/DX = 0.0 ! ! A17 A(4,5,14) 107.3717 -DE/DX = 0.0 ! ! A18 A(4,5,15) 109.6196 -DE/DX = 0.0 ! ! A19 A(14,5,15) 106.4291 -DE/DX = 0.0 ! ! A20 A(1,6,8) 111.3089 -DE/DX = 0.0 ! ! A21 A(1,6,16) 106.524 -DE/DX = 0.0 ! ! A22 A(1,6,17) 110.0764 -DE/DX = 0.0 ! ! A23 A(8,6,16) 110.7463 -DE/DX = 0.0 ! ! A24 A(8,6,17) 109.3434 -DE/DX = 0.0 ! ! A25 A(16,6,17) 108.7827 -DE/DX = 0.0 ! ! A26 A(1,7,9) 111.4521 -DE/DX = 0.0 ! ! A27 A(1,7,18) 106.4871 -DE/DX = 0.0 ! ! A28 A(1,7,19) 110.1061 -DE/DX = 0.0 ! ! A29 A(9,7,18) 110.6638 -DE/DX = 0.0 ! ! A30 A(9,7,19) 109.3346 -DE/DX = 0.0 ! ! A31 A(18,7,19) 108.7336 -DE/DX = 0.0 ! ! A32 A(3,8,6) 109.9206 -DE/DX = 0.0 ! ! A33 A(3,8,20) 108.9513 -DE/DX = -0.0001 ! ! A34 A(3,8,21) 111.821 -DE/DX = 0.0 ! ! A35 A(6,8,20) 109.5203 -DE/DX = 0.0001 ! ! A36 A(6,8,21) 108.9106 -DE/DX = 0.0 ! ! A37 A(20,8,21) 107.6691 -DE/DX = 0.0 ! ! A38 A(3,9,7) 110.0295 -DE/DX = 0.0 ! ! A39 A(3,9,22) 109.6695 -DE/DX = 0.0 ! ! A40 A(3,9,23) 111.3255 -DE/DX = 0.0 ! ! A41 A(7,9,22) 109.0882 -DE/DX = 0.0 ! ! A42 A(7,9,23) 109.0539 -DE/DX = 0.0 ! ! A43 A(22,9,23) 107.6156 -DE/DX = 0.0 ! ! D1 D(7,1,6,8) -58.1655 -DE/DX = 0.0001 ! ! D2 D(7,1,6,16) -178.9842 -DE/DX = 0.0 ! ! D3 D(7,1,6,17) 63.2405 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) 57.9102 -DE/DX = 0.0 ! ! D5 D(6,1,7,18) 178.6878 -DE/DX = 0.0 ! ! D6 D(6,1,7,19) -63.6006 -DE/DX = 0.0 ! ! D7 D(10,2,4,5) 69.9678 -DE/DX = 0.0 ! ! D8 D(10,2,4,12) -53.8795 -DE/DX = 0.0 ! ! D9 D(10,2,4,13) -172.2854 -DE/DX = 0.0 ! ! D10 D(11,2,4,5) -174.1815 -DE/DX = 0.0 ! ! D11 D(11,2,4,12) 61.9713 -DE/DX = 0.0 ! ! D12 D(11,2,4,13) -56.4347 -DE/DX = 0.0 ! ! D13 D(8,3,5,4) -158.7093 -DE/DX = 0.0 ! ! D14 D(8,3,5,14) -39.7296 -DE/DX = 0.0 ! ! D15 D(8,3,5,15) 77.1409 -DE/DX = 0.0 ! ! D16 D(9,3,5,4) 76.7933 -DE/DX = 0.0 ! ! D17 D(9,3,5,14) -164.2271 -DE/DX = 0.0001 ! ! D18 D(9,3,5,15) -47.3565 -DE/DX = 0.0 ! ! D19 D(5,3,8,6) 176.6618 -DE/DX = 0.0 ! ! D20 D(5,3,8,20) 56.6475 -DE/DX = 0.0 ! ! D21 D(5,3,8,21) -62.2451 -DE/DX = 0.0 ! ! D22 D(9,3,8,6) -56.8555 -DE/DX = 0.0 ! ! D23 D(9,3,8,20) -176.8698 -DE/DX = 0.0 ! ! D24 D(9,3,8,21) 64.2376 -DE/DX = 0.0 ! ! D25 D(5,3,9,7) -177.4528 -DE/DX = 0.0 ! ! D26 D(5,3,9,22) -57.4557 -DE/DX = 0.0 ! ! D27 D(5,3,9,23) 61.5274 -DE/DX = 0.0001 ! ! D28 D(8,3,9,7) 56.59 -DE/DX = 0.0 ! ! D29 D(8,3,9,22) 176.587 -DE/DX = 0.0 ! ! D30 D(8,3,9,23) -64.4298 -DE/DX = 0.0 ! ! D31 D(2,4,5,3) 177.6494 -DE/DX = 0.0 ! ! D32 D(2,4,5,14) 58.0691 -DE/DX = 0.0 ! ! D33 D(2,4,5,15) -57.153 -DE/DX = 0.0 ! ! D34 D(12,4,5,3) -56.5429 -DE/DX = 0.0 ! ! D35 D(12,4,5,14) -176.1231 -DE/DX = 0.0 ! ! D36 D(12,4,5,15) 68.6547 -DE/DX = 0.0 ! ! D37 D(13,4,5,3) 59.8088 -DE/DX = 0.0 ! ! D38 D(13,4,5,14) -59.7715 -DE/DX = 0.0 ! ! D39 D(13,4,5,15) -174.9936 -DE/DX = 0.0 ! ! D40 D(1,6,8,3) 58.0344 -DE/DX = 0.0 ! ! D41 D(1,6,8,20) 177.7026 -DE/DX = -0.0001 ! ! D42 D(1,6,8,21) -64.7906 -DE/DX = 0.0 ! ! D43 D(16,6,8,3) 176.3423 -DE/DX = 0.0 ! ! D44 D(16,6,8,20) -63.9896 -DE/DX = -0.0001 ! ! D45 D(16,6,8,21) 53.5173 -DE/DX = 0.0 ! ! D46 D(17,6,8,3) -63.798 -DE/DX = 0.0 ! ! D47 D(17,6,8,20) 55.8701 -DE/DX = 0.0 ! ! D48 D(17,6,8,21) 173.377 -DE/DX = 0.0 ! ! D49 D(1,7,9,3) -57.5151 -DE/DX = 0.0 ! ! D50 D(1,7,9,22) -177.8638 -DE/DX = 0.0 ! ! D51 D(1,7,9,23) 64.8576 -DE/DX = 0.0 ! ! D52 D(18,7,9,3) -175.815 -DE/DX = 0.0 ! ! D53 D(18,7,9,22) 63.8363 -DE/DX = 0.0 ! ! D54 D(18,7,9,23) -53.4423 -DE/DX = 0.0 ! ! D55 D(19,7,9,3) 64.4429 -DE/DX = 0.0 ! ! D56 D(19,7,9,22) -55.9058 -DE/DX = 0.0 ! ! D57 D(19,7,9,23) -173.1845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.577010 0.000000 3 N 2.860771 3.764783 0.000000 4 C 5.265801 1.467982 2.498949 0.000000 5 C 4.242332 2.448425 1.462160 1.531823 0.000000 6 C 1.421433 6.153066 2.449773 4.913018 3.770060 7 C 1.420630 5.849270 2.451867 4.464739 3.780044 8 C 2.435087 4.846396 1.464772 3.772972 2.429462 9 C 2.437021 4.440595 1.464722 3.146130 2.442470 10 H 6.757602 1.019660 4.080453 2.049295 2.727053 11 H 7.311587 1.018343 4.527516 2.049497 3.338529 12 H 5.178644 2.162745 2.746914 1.104126 2.177420 13 H 5.418683 2.089938 2.734788 1.095594 2.143609 14 H 4.739887 2.642660 2.085381 2.132477 1.095110 15 H 4.506137 2.676226 2.136179 2.172879 1.110299 16 H 2.025561 6.997778 3.403336 5.848132 4.588751 17 H 2.076583 6.266462 2.726135 4.961535 4.062995 18 H 2.024430 6.528743 3.404031 5.186816 4.600266 19 H 2.076312 5.961979 2.733825 4.505402 4.078295 20 H 3.371440 4.832412 2.095770 3.924653 2.645458 21 H 2.728271 5.119510 2.140335 4.229674 2.737833 22 H 3.367659 4.111180 2.103661 2.815322 2.678966 23 H 2.733740 4.703309 2.134599 3.636034 2.741450 6 7 8 9 10 6 C 0.000000 7 C 2.335367 0.000000 8 C 1.526982 2.814038 0.000000 9 C 2.814304 1.527592 2.392335 0.000000 10 H 6.474280 6.023346 5.128702 4.528668 0.000000 11 H 6.923690 6.465877 5.702032 5.117431 1.626216 12 H 5.117740 4.142033 4.175066 2.854448 2.425123 13 H 4.916251 4.640717 3.938858 3.573882 2.937366 14 H 3.959640 4.529680 2.515716 3.356841 3.069232 15 H 4.231472 4.093079 2.855833 2.641126 2.526182 16 H 1.094343 3.261550 2.170974 3.793920 7.291701 17 H 1.102599 2.623303 2.159339 3.233212 6.737117 18 H 3.261416 1.094382 3.790786 2.170505 6.585756 19 H 2.626518 1.102673 3.240269 2.159817 6.292592 20 H 2.157336 3.794802 1.096869 3.343464 5.246523 21 H 2.158063 3.255083 1.108385 2.706770 5.201806 22 H 3.793221 2.151243 3.347712 1.095393 4.187687 23 H 3.256839 2.160853 2.701383 1.108926 4.562173 11 12 13 14 15 11 H 0.000000 12 H 2.473269 0.000000 13 H 2.355390 1.764492 0.000000 14 H 3.552044 3.058141 2.434025 0.000000 15 H 3.637509 2.571763 3.064930 1.766299 0.000000 16 H 7.817769 6.128931 5.863655 4.615404 4.950757 17 H 6.928625 5.179042 4.725074 4.198196 4.752267 18 H 7.104707 4.680460 5.460154 5.445362 4.741382 19 H 6.457933 4.180189 4.431884 4.765487 4.629547 20 H 5.676821 4.566545 3.917582 2.265000 3.228816 21 H 6.059752 4.601658 4.627925 2.834341 2.724383 22 H 4.618631 2.175215 3.264810 3.719114 2.903500 23 H 5.468737 3.354849 4.295001 3.637317 2.473080 16 17 18 19 20 16 H 0.000000 17 H 1.786149 0.000000 18 H 4.042041 3.606497 0.000000 19 H 3.607552 2.429753 1.785692 0.000000 20 H 2.528196 2.458855 4.821649 4.026834 0.000000 21 H 2.457871 3.068857 4.036793 3.952159 1.780350 22 H 4.822178 4.017371 2.519386 2.452175 4.176469 23 H 4.043301 3.947770 2.459241 3.070941 3.708220 21 22 23 21 H 0.000000 22 H 3.717800 0.000000 23 H 2.542683 1.778992 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.765826 0.255183 0.152590 2 7 0 -3.801314 -0.077658 0.014935 3 7 0 -0.041946 -0.209772 -0.137662 4 6 0 -2.465166 0.315493 -0.448865 5 6 0 -1.406392 -0.498335 0.301578 6 6 0 2.274247 -0.975969 -0.360329 7 6 0 1.876478 1.316865 -0.163770 8 6 0 0.886807 -1.293142 0.192921 9 6 0 0.476033 1.055607 0.387625 10 1 0 -3.942124 0.249833 0.970252 11 1 0 -4.511000 0.388997 -0.546849 12 1 0 -2.260656 1.395907 -0.348991 13 1 0 -2.386659 0.078059 -1.515537 14 1 0 -1.613766 -1.557044 0.113437 15 1 0 -1.523924 -0.344785 1.394908 16 1 0 2.994304 -1.745578 -0.065701 17 1 0 2.228030 -0.935852 -1.461228 18 1 0 2.303293 2.221994 0.279223 19 1 0 1.819398 1.450555 -1.256819 20 1 0 0.519149 -2.225784 -0.252193 21 1 0 0.963799 -1.450199 1.287417 22 1 0 -0.185116 1.876643 0.089856 23 1 0 0.519445 1.044682 1.495647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1815002 0.7949435 0.7087070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14213 -14.32443 -14.31269 -10.22614 -10.22524 Alpha occ. eigenvalues -- -10.20586 -10.20530 -10.20463 -10.20296 -1.02991 Alpha occ. eigenvalues -- -0.91942 -0.87569 -0.76608 -0.73593 -0.66409 Alpha occ. eigenvalues -- -0.64765 -0.59394 -0.56034 -0.50575 -0.48700 Alpha occ. eigenvalues -- -0.46928 -0.46408 -0.45697 -0.44235 -0.43740 Alpha occ. eigenvalues -- -0.40914 -0.39091 -0.38434 -0.36778 -0.35314 Alpha occ. eigenvalues -- -0.34558 -0.33358 -0.30155 -0.25125 -0.23387 Alpha occ. eigenvalues -- -0.21423 Alpha virt. eigenvalues -- 0.07962 0.09150 0.10992 0.11775 0.12739 Alpha virt. eigenvalues -- 0.13628 0.14209 0.14941 0.16473 0.17173 Alpha virt. eigenvalues -- 0.17620 0.18203 0.19068 0.20489 0.21398 Alpha virt. eigenvalues -- 0.22343 0.23291 0.25205 0.25709 0.26381 Alpha virt. eigenvalues -- 0.27551 0.28885 0.29670 0.50437 0.51891 Alpha virt. eigenvalues -- 0.53490 0.54939 0.56101 0.56545 0.57888 Alpha virt. eigenvalues -- 0.59639 0.61431 0.61691 0.63845 0.66500 Alpha virt. eigenvalues -- 0.67703 0.71559 0.72378 0.74213 0.76327 Alpha virt. eigenvalues -- 0.79321 0.80504 0.82507 0.83126 0.83592 Alpha virt. eigenvalues -- 0.85147 0.85704 0.89098 0.89379 0.90651 Alpha virt. eigenvalues -- 0.91632 0.92329 0.92803 0.93865 0.95024 Alpha virt. eigenvalues -- 0.96434 0.97542 1.01013 1.01779 1.02958 Alpha virt. eigenvalues -- 1.06263 1.09292 1.14904 1.21534 1.24975 Alpha virt. eigenvalues -- 1.31786 1.36096 1.37040 1.39201 1.41126 Alpha virt. eigenvalues -- 1.44112 1.45757 1.54068 1.58731 1.61962 Alpha virt. eigenvalues -- 1.65817 1.68787 1.74096 1.77097 1.81060 Alpha virt. eigenvalues -- 1.83880 1.85468 1.87216 1.91516 1.93076 Alpha virt. eigenvalues -- 1.94328 1.98701 2.00192 2.01707 2.04639 Alpha virt. eigenvalues -- 2.06063 2.06741 2.08371 2.10516 2.12649 Alpha virt. eigenvalues -- 2.14285 2.19533 2.21543 2.26370 2.29651 Alpha virt. eigenvalues -- 2.30981 2.33575 2.38344 2.42833 2.44218 Alpha virt. eigenvalues -- 2.46131 2.48407 2.50866 2.57754 2.60646 Alpha virt. eigenvalues -- 2.61984 2.69345 2.73646 2.78027 2.81317 Alpha virt. eigenvalues -- 2.89230 2.94644 2.95036 3.77322 3.94844 Alpha virt. eigenvalues -- 4.08053 4.21092 4.24866 4.32620 4.44813 Alpha virt. eigenvalues -- 4.52536 4.53614 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.467454 2 N -0.719505 3 N -0.404792 4 C -0.144102 5 C -0.100700 6 C -0.034133 7 C -0.032093 8 C -0.131187 9 C -0.137345 10 H 0.293104 11 H 0.298648 12 H 0.115841 13 H 0.150843 14 H 0.151953 15 H 0.103879 16 H 0.143409 17 H 0.127739 18 H 0.142857 19 H 0.127404 20 H 0.140038 21 H 0.118934 22 H 0.139437 23 H 0.117225 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.467454 2 N -0.127753 3 N -0.404792 4 C 0.122582 5 C 0.155132 6 C 0.237015 7 C 0.238168 8 C 0.127785 9 C 0.119317 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1644.4323 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3751 Y= 1.0939 Z= 0.0702 Tot= 1.7585 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C6H14N2O1\MILO\16-May-2006\0\\# T B3LYP/6-31G* OPT=GDIIS\\4_2_aminoethyl_morpholine_cid_408285\\0,1\O, -2.7096164914,-0.265814878,0.5705393511\N,3.6367164535,0.6991964393,-0 .8611975085\N,0.0974434049,-0.2341609098,0.0196992763\C,2.4535770918,0 .5983431643,0.001924952\C,1.3050770503,-0.0437899454,-0.7823553215\C,- 1.9855454664,-1.473405316,0.375813859\C,-1.8666604772,0.7370039056,1.1 200569361\C,-0.7852028084,-1.2586374744,-0.5432759237\C,-0.6584014979, 1.0036927524,0.2242187258\H,3.4749679116,1.4009425654,-1.5830681445\H, 4.430060999,1.0356383506,-0.3185803382\H,2.1328896163,1.564158982,0.43 02393472\H,2.6978831115,-0.0546255843,0.8470717501\H,1.6512063756,-1.0 247453083,-1.1246822201\H,1.0981848586,0.5525378845,-1.6957838302\H,-2 .6868961787,-2.1894707866,-0.0634406743\H,-1.6374400028,-1.8665363082, 1.3453468035\H,-2.4799295132,1.6379228769,1.2196476123\H,-1.5187881446 ,0.4329365377,2.1212639931\H,-0.2254154254,-2.1968988929,-0.6403553418 \H,-1.150410337,-0.9789050967,-1.5516855844\H,-0.0171187828,1.75272034 38,0.7012919726\H,-1.0084449188,1.426352235,-0.7393918946\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-421.7587193\RMSD=2.296e-09\RMSF=5.005e-05\ Dipole=0.4707218,0.5047701,0.0479239\PG=C01 [X(C6H14N2O1)]\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 38 minutes 3.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 11:24:05 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-11131.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13352. 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 16-May-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 ------------------------------------------------- ------------------------------------ 4_2_aminoethyl_morpholine_cid_408285 ------------------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-2.7096164914,-0.265814878,0.5705393511 N,0,3.6367164535,0.6991964393,-0.8611975085 N,0,0.0974434049,-0.2341609098,0.0196992763 C,0,2.4535770918,0.5983431643,0.001924952 C,0,1.3050770503,-0.0437899454,-0.7823553215 C,0,-1.9855454664,-1.473405316,0.375813859 C,0,-1.8666604772,0.7370039056,1.1200569361 C,0,-0.7852028084,-1.2586374744,-0.5432759237 C,0,-0.6584014979,1.0036927524,0.2242187258 H,0,3.4749679116,1.4009425654,-1.5830681445 H,0,4.430060999,1.0356383506,-0.3185803382 H,0,2.1328896163,1.564158982,0.4302393472 H,0,2.6978831115,-0.0546255843,0.8470717501 H,0,1.6512063756,-1.0247453083,-1.1246822201 H,0,1.0981848586,0.5525378845,-1.6957838302 H,0,-2.6868961787,-2.1894707866,-0.0634406743 H,0,-1.6374400028,-1.8665363082,1.3453468035 H,0,-2.4799295132,1.6379228769,1.2196476123 H,0,-1.5187881446,0.4329365377,2.1212639931 H,0,-0.2254154254,-2.1968988929,-0.6403553418 H,0,-1.150410337,-0.9789050967,-1.5516855844 H,0,-0.0171187828,1.7527203438,0.7012919726 H,0,-1.0084449188,1.426352235,-0.7393918946 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 6.577010 0.000000 3 N 2.860771 3.764783 0.000000 4 C 5.265801 1.467982 2.498949 0.000000 5 C 4.242332 2.448425 1.462160 1.531823 0.000000 6 C 1.421433 6.153066 2.449773 4.913018 3.770060 7 C 1.420630 5.849270 2.451867 4.464739 3.780044 8 C 2.435087 4.846396 1.464772 3.772972 2.429462 9 C 2.437021 4.440595 1.464722 3.146130 2.442470 10 H 6.757602 1.019660 4.080453 2.049295 2.727053 11 H 7.311587 1.018343 4.527516 2.049497 3.338529 12 H 5.178644 2.162745 2.746914 1.104126 2.177420 13 H 5.418683 2.089938 2.734788 1.095594 2.143609 14 H 4.739887 2.642660 2.085381 2.132477 1.095110 15 H 4.506137 2.676226 2.136179 2.172879 1.110299 16 H 2.025561 6.997778 3.403336 5.848132 4.588751 17 H 2.076583 6.266462 2.726135 4.961535 4.062995 18 H 2.024430 6.528743 3.404031 5.186816 4.600266 19 H 2.076312 5.961979 2.733825 4.505402 4.078295 20 H 3.371440 4.832412 2.095770 3.924653 2.645458 21 H 2.728271 5.119510 2.140335 4.229674 2.737833 22 H 3.367659 4.111180 2.103661 2.815322 2.678966 23 H 2.733740 4.703309 2.134599 3.636034 2.741450 6 7 8 9 10 6 C 0.000000 7 C 2.335367 0.000000 8 C 1.526982 2.814038 0.000000 9 C 2.814304 1.527592 2.392335 0.000000 10 H 6.474280 6.023346 5.128702 4.528668 0.000000 11 H 6.923690 6.465877 5.702032 5.117431 1.626216 12 H 5.117740 4.142033 4.175066 2.854448 2.425123 13 H 4.916251 4.640717 3.938858 3.573882 2.937366 14 H 3.959640 4.529680 2.515716 3.356841 3.069232 15 H 4.231472 4.093079 2.855833 2.641126 2.526182 16 H 1.094343 3.261550 2.170974 3.793920 7.291701 17 H 1.102599 2.623303 2.159339 3.233212 6.737117 18 H 3.261416 1.094382 3.790786 2.170505 6.585756 19 H 2.626518 1.102673 3.240269 2.159817 6.292592 20 H 2.157336 3.794802 1.096869 3.343464 5.246523 21 H 2.158063 3.255083 1.108385 2.706770 5.201806 22 H 3.793221 2.151243 3.347712 1.095393 4.187687 23 H 3.256839 2.160853 2.701383 1.108926 4.562173 11 12 13 14 15 11 H 0.000000 12 H 2.473269 0.000000 13 H 2.355390 1.764492 0.000000 14 H 3.552044 3.058141 2.434025 0.000000 15 H 3.637509 2.571763 3.064930 1.766299 0.000000 16 H 7.817769 6.128931 5.863655 4.615404 4.950757 17 H 6.928625 5.179042 4.725074 4.198196 4.752267 18 H 7.104707 4.680460 5.460154 5.445362 4.741382 19 H 6.457933 4.180189 4.431884 4.765487 4.629547 20 H 5.676821 4.566545 3.917582 2.265000 3.228816 21 H 6.059752 4.601658 4.627925 2.834341 2.724383 22 H 4.618631 2.175215 3.264810 3.719114 2.903500 23 H 5.468737 3.354849 4.295001 3.637317 2.473080 16 17 18 19 20 16 H 0.000000 17 H 1.786149 0.000000 18 H 4.042041 3.606497 0.000000 19 H 3.607552 2.429753 1.785692 0.000000 20 H 2.528196 2.458855 4.821649 4.026834 0.000000 21 H 2.457871 3.068857 4.036793 3.952159 1.780350 22 H 4.822178 4.017371 2.519386 2.452175 4.176469 23 H 4.043301 3.947770 2.459241 3.070941 3.708220 21 22 23 21 H 0.000000 22 H 3.717800 0.000000 23 H 2.542683 1.778992 0.000000 Framework group C1[X(C6H14N2O)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.765826 0.255183 0.152590 2 7 0 -3.801314 -0.077658 0.014935 3 7 0 -0.041946 -0.209772 -0.137662 4 6 0 -2.465166 0.315493 -0.448865 5 6 0 -1.406392 -0.498335 0.301578 6 6 0 2.274247 -0.975969 -0.360329 7 6 0 1.876478 1.316865 -0.163770 8 6 0 0.886807 -1.293142 0.192921 9 6 0 0.476033 1.055607 0.387625 10 1 0 -3.942124 0.249833 0.970252 11 1 0 -4.511000 0.388997 -0.546849 12 1 0 -2.260656 1.395907 -0.348991 13 1 0 -2.386659 0.078059 -1.515537 14 1 0 -1.613766 -1.557044 0.113437 15 1 0 -1.523924 -0.344785 1.394908 16 1 0 2.994304 -1.745578 -0.065701 17 1 0 2.228030 -0.935852 -1.461228 18 1 0 2.303293 2.221994 0.279223 19 1 0 1.819398 1.450555 -1.256819 20 1 0 0.519149 -2.225784 -0.252193 21 1 0 0.963799 -1.450199 1.287417 22 1 0 -0.185116 1.876643 0.089856 23 1 0 0.519445 1.044682 1.495647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1815002 0.7949435 0.7087070 151 basis functions, 219 primitive gaussians, 151 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.8191450382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -419.020707120 A.U. after 11 cycles Convg = 0.4489D-08 -V/T = 2.0088 S**2 = 0.0000 NROrb= 151 NOA= 36 NOB= 36 NVA= 115 NVB= 115 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 O Isotropic = 316.9892 Anisotropy = 53.9629 XX= 323.8279 YX= 7.9868 ZX= -1.0362 XY= 7.9898 YY= 275.3069 ZY= -7.2793 XZ= 9.7412 YZ= -7.1634 ZZ= 351.8327 Eigenvalues: 273.2456 324.7575 352.9644 2 N Isotropic = 251.2765 Anisotropy = 31.5804 XX= 261.2041 YX= -0.8600 ZX= 6.7661 XY= 5.4315 YY= 223.4199 ZY= -6.2173 XZ= 3.8396 YZ= -6.7183 ZZ= 269.2054 Eigenvalues: 222.2907 259.2086 272.3301 3 N Isotropic = 236.7546 Anisotropy = 27.6422 XX= 253.2100 YX= -1.3229 ZX= -4.0855 XY= 6.7948 YY= 232.7412 ZY= -2.7903 XZ= -9.7573 YZ= -0.1756 ZZ= 224.3126 Eigenvalues: 222.6683 232.4128 255.1827 4 C Isotropic = 167.2356 Anisotropy = 38.4935 XX= 189.0588 YX= 3.8844 ZX= -10.1581 XY= -1.0635 YY= 154.5809 ZY= -7.8516 XZ= -11.7375 YZ= -7.4741 ZZ= 158.0671 Eigenvalues: 147.5581 161.2507 192.8980 5 C Isotropic = 151.0400 Anisotropy = 63.2025 XX= 191.2911 YX= 9.9676 ZX= -10.3745 XY= 4.7781 YY= 131.8109 ZY= -8.4716 XZ= -3.5676 YZ= -6.6701 ZZ= 130.0181 Eigenvalues: 123.2892 136.6558 193.1750 6 C Isotropic = 146.2701 Anisotropy = 46.0559 XX= 134.9173 YX= 14.6173 ZX= -2.0224 XY= 16.7510 YY= 166.1508 ZY= 18.2106 XZ= 5.5567 YZ= 8.3841 ZZ= 137.7424 Eigenvalues: 126.7577 135.0786 176.9741 7 C Isotropic = 146.8493 Anisotropy = 46.4567 XX= 149.0282 YX= -22.1971 ZX= 0.2250 XY= -24.5716 YY= 156.3641 ZY= -14.0226 XZ= 3.8315 YZ= -3.1556 ZZ= 135.1557 Eigenvalues: 126.7470 135.9806 177.8205 8 C Isotropic = 157.8247 Anisotropy = 34.9919 XX= 165.5797 YX= -15.0706 ZX= -2.2593 XY= -21.0713 YY= 160.0270 ZY= -6.1766 XZ= 6.5662 YZ= 6.6396 ZZ= 147.8673 Eigenvalues: 143.8855 148.4359 181.1526 9 C Isotropic = 160.1046 Anisotropy = 29.0735 XX= 150.1293 YX= 13.8070 ZX= -3.8427 XY= 20.9570 YY= 168.1475 ZY= 9.3822 XZ= 3.8577 YZ= -0.8386 ZZ= 162.0370 Eigenvalues: 139.3413 161.4855 179.4869 10 H Isotropic = 32.8321 Anisotropy = 13.6691 XX= 33.2033 YX= -1.0870 ZX= -4.3080 XY= -1.3653 YY= 25.5110 ZY= 2.3993 XZ= -2.8243 YZ= 3.3866 ZZ= 39.7820 Eigenvalues: 24.9102 31.6413 41.9448 11 H Isotropic = 32.1627 Anisotropy = 16.9716 XX= 39.1023 YX= -4.2484 ZX= 6.4340 XY= -3.7068 YY= 25.7992 ZY= -3.4226 XZ= 4.5469 YZ= -3.3632 ZZ= 31.5865 Eigenvalues: 24.0645 28.9464 43.4771 12 H Isotropic = 29.1398 Anisotropy = 6.9180 XX= 32.1303 YX= 1.7239 ZX= 0.6014 XY= 0.7822 YY= 32.6888 ZY= -0.9109 XZ= 0.1107 YZ= -1.6868 ZZ= 22.6003 Eigenvalues: 22.4085 31.2591 33.7518 13 H Isotropic = 29.2612 Anisotropy = 7.1292 XX= 29.9056 YX= -0.9868 ZX= -0.1993 XY= 0.4069 YY= 23.8698 ZY= -0.1273 XZ= 0.2494 YZ= 0.6132 ZZ= 34.0080 Eigenvalues: 23.8501 29.9195 34.0139 14 H Isotropic = 29.4417 Anisotropy = 6.7618 XX= 31.6742 YX= 2.4906 ZX= 1.0453 XY= 1.4667 YY= 32.1845 ZY= 0.9317 XZ= -0.2426 YZ= -0.3375 ZZ= 24.4664 Eigenvalues: 24.4393 29.9363 33.9496 15 H Isotropic = 30.2086 Anisotropy = 6.5416 XX= 32.4022 YX= -0.4795 ZX= -2.9820 XY= 0.3703 YY= 25.9305 ZY= -1.6489 XZ= -1.3247 YZ= -0.6364 ZZ= 32.2932 Eigenvalues: 25.7018 30.3544 34.5697 16 H Isotropic = 28.2156 Anisotropy = 10.2065 XX= 29.8896 YX= -3.3676 ZX= -0.0683 XY= -5.1312 YY= 31.5000 ZY= 0.1547 XZ= 0.4870 YZ= 0.3147 ZZ= 23.2574 Eigenvalues: 23.2264 26.4005 35.0200 17 H Isotropic = 28.5537 Anisotropy = 9.0971 XX= 27.4008 YX= 0.2903 ZX= -3.1473 XY= 0.6492 YY= 26.5771 ZY= 5.1553 XZ= -2.7212 YZ= 2.6986 ZZ= 31.6833 Eigenvalues: 23.4767 27.5660 34.6185 18 H Isotropic = 28.2661 Anisotropy = 9.9405 XX= 27.6583 YX= 1.7139 ZX= 0.2358 XY= 3.5565 YY= 33.6459 ZY= 1.5328 XZ= 0.9616 YZ= 1.6428 ZZ= 23.4941 Eigenvalues: 23.2414 26.6638 34.8931 19 H Isotropic = 28.6688 Anisotropy = 8.9572 XX= 27.8813 YX= -0.1071 ZX= -1.1589 XY= -0.1883 YY= 27.7657 ZY= -6.5243 XZ= -1.8628 YZ= -3.9524 ZZ= 30.3593 Eigenvalues: 23.4143 27.9518 34.6403 20 H Isotropic = 29.8313 Anisotropy = 9.0767 XX= 28.4095 YX= -0.4581 ZX= 0.1282 XY= 1.0461 YY= 35.1538 ZY= 2.4795 XZ= 0.7468 YZ= 2.8216 ZZ= 25.9304 Eigenvalues: 25.1855 28.4259 35.8824 21 H Isotropic = 29.8728 Anisotropy = 8.7708 XX= 29.1512 YX= -1.6961 ZX= 0.7895 XY= -1.5025 YY= 29.0974 ZY= -5.7769 XZ= 1.3537 YZ= -3.9045 ZZ= 31.3697 Eigenvalues: 25.1667 28.7317 35.7200 22 H Isotropic = 29.6752 Anisotropy = 8.1501 XX= 30.9426 YX= -1.3518 ZX= 1.1966 XY= -2.6013 YY= 33.9791 ZY= -0.6859 XZ= 1.3745 YZ= -0.9455 ZZ= 24.1037 Eigenvalues: 23.8489 30.0680 35.1085 23 H Isotropic = 30.2936 Anisotropy = 8.4071 XX= 28.7837 YX= 1.1968 ZX= -0.5621 XY= 0.6856 YY= 28.4163 ZY= 4.9373 XZ= 0.2069 YZ= 3.1803 ZZ= 33.6806 Eigenvalues: 25.9197 29.0627 35.8983 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11178 -14.31272 -14.28818 -10.21609 -10.21499 Alpha occ. eigenvalues -- -10.19651 -10.19577 -10.19333 -10.19198 -1.06810 Alpha occ. eigenvalues -- -0.95559 -0.90211 -0.79326 -0.76169 -0.68632 Alpha occ. eigenvalues -- -0.66893 -0.61047 -0.57447 -0.52286 -0.50125 Alpha occ. eigenvalues -- -0.48309 -0.47762 -0.46896 -0.45792 -0.45099 Alpha occ. eigenvalues -- -0.41845 -0.40499 -0.39557 -0.37764 -0.36182 Alpha occ. eigenvalues -- -0.35373 -0.34116 -0.29933 -0.25247 -0.22807 Alpha occ. eigenvalues -- -0.21187 Alpha virt. eigenvalues -- 0.11445 0.12080 0.13936 0.14890 0.16160 Alpha virt. eigenvalues -- 0.16914 0.17677 0.18442 0.19551 0.20396 Alpha virt. eigenvalues -- 0.20914 0.21582 0.22484 0.23631 0.24584 Alpha virt. eigenvalues -- 0.25145 0.26461 0.28733 0.29296 0.30067 Alpha virt. eigenvalues -- 0.30548 0.32838 0.33195 0.67945 0.70939 Alpha virt. eigenvalues -- 0.71214 0.72105 0.72709 0.73416 0.74825 Alpha virt. eigenvalues -- 0.75977 0.77697 0.78818 0.80178 0.81363 Alpha virt. eigenvalues -- 0.83797 0.89458 0.90953 0.91414 0.95998 Alpha virt. eigenvalues -- 0.98747 1.00551 1.01132 1.02314 1.03900 Alpha virt. eigenvalues -- 1.06045 1.07031 1.09684 1.10945 1.13001 Alpha virt. eigenvalues -- 1.14316 1.14993 1.16514 1.18453 1.26763 Alpha virt. eigenvalues -- 1.29048 1.31604 1.33415 1.38035 1.51805 Alpha virt. eigenvalues -- 1.55594 1.58842 1.65441 1.74662 1.78348 Alpha virt. eigenvalues -- 1.84538 1.91835 1.94276 1.95895 1.99394 Alpha virt. eigenvalues -- 2.00451 2.01939 2.02514 2.04676 2.06117 Alpha virt. eigenvalues -- 2.08293 2.11236 2.17829 2.19371 2.21578 Alpha virt. eigenvalues -- 2.23947 2.26376 2.28324 2.29452 2.31069 Alpha virt. eigenvalues -- 2.32523 2.34480 2.36429 2.40866 2.41908 Alpha virt. eigenvalues -- 2.47260 2.49258 2.51649 2.53378 2.55119 Alpha virt. eigenvalues -- 2.57668 2.59398 2.59906 2.60458 2.63244 Alpha virt. eigenvalues -- 2.66071 2.67174 2.71716 2.73339 2.77997 Alpha virt. eigenvalues -- 2.82222 2.83860 2.84977 2.88668 2.93469 Alpha virt. eigenvalues -- 2.93702 3.03186 3.07215 3.14296 3.40860 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.523680 2 N -0.508198 3 N -0.585786 4 C -0.159897 5 C -0.079163 6 C -0.029646 7 C -0.025437 8 C -0.123682 9 C -0.127376 10 H 0.183439 11 H 0.189699 12 H 0.118310 13 H 0.175381 14 H 0.173228 15 H 0.118475 16 H 0.160201 17 H 0.145260 18 H 0.159603 19 H 0.144763 20 H 0.160574 21 H 0.138139 22 H 0.159181 23 H 0.136611 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.523680 2 N -0.135060 3 N -0.585786 4 C 0.133795 5 C 0.212541 6 C 0.275815 7 C 0.278929 8 C 0.175032 9 C 0.168415 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1643.7337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5408 Y= 1.0869 Z= 0.1192 Tot= 1.8894 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C6H14N2O1\MILO\16-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\4_2_aminoethyl_morpho line_cid_408285\\0,1\O,0,-2.7096164914,-0.265814878,0.5705393511\N,0,3 .6367164535,0.6991964393,-0.8611975085\N,0,0.0974434049,-0.2341609098, 0.0196992763\C,0,2.4535770918,0.5983431643,0.001924952\C,0,1.305077050 3,-0.0437899454,-0.7823553215\C,0,-1.9855454664,-1.473405316,0.3758138 59\C,0,-1.8666604772,0.7370039056,1.1200569361\C,0,-0.7852028084,-1.25 86374744,-0.5432759237\C,0,-0.6584014979,1.0036927524,0.2242187258\H,0 ,3.4749679116,1.4009425654,-1.5830681445\H,0,4.430060999,1.0356383506, -0.3185803382\H,0,2.1328896163,1.564158982,0.4302393472\H,0,2.69788311 15,-0.0546255843,0.8470717501\H,0,1.6512063756,-1.0247453083,-1.124682 2201\H,0,1.0981848586,0.5525378845,-1.6957838302\H,0,-2.6868961787,-2. 1894707866,-0.0634406743\H,0,-1.6374400028,-1.8665363082,1.3453468035\ H,0,-2.4799295132,1.6379228769,1.2196476123\H,0,-1.5187881446,0.432936 5377,2.1212639931\H,0,-0.2254154254,-2.1968988929,-0.6403553418\H,0,-1 .150410337,-0.9789050967,-1.5516855844\H,0,-0.0171187828,1.7527203438, 0.7012919726\H,0,-1.0084449188,1.426352235,-0.7393918946\\Version=IA64 L-G03RevC.02\State=1-A\HF=-419.0207071\RMSD=4.489e-09\Dipole=0.5278909 ,0.5230917,0.0159072\PG=C01 [X(C6H14N2O1)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 48.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 11:26:29 2006.