Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20692.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20693. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- putrescine_3434 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.3101 2.144 -0.1153 N 2.3101 -2.144 -0.1153 C 1.8271 -0.7612 -0.098 C -1.8271 0.7612 -0.098 C -0.2839 0.7199 -0.0952 C 0.2839 -0.7199 -0.0952 H -3.3295 2.1057 -0.0606 H -1.9795 2.5846 0.7463 H 3.3295 -2.1057 -0.0606 H 1.9795 -2.5846 0.7463 H 2.2199 -0.2514 -0.9805 H 2.2223 -0.2678 0.7928 H -2.2199 0.2514 -0.9805 H -2.2223 0.2678 0.7928 H 0.0846 1.2516 -0.9779 H 0.0822 1.2506 0.7885 H -0.0846 -1.2516 -0.9779 H -0.0822 -1.2506 0.7885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4648 estimate D2E/DX2 ! ! R2 R(1,7) 1.0216 estimate D2E/DX2 ! ! R3 R(1,8) 1.0226 estimate D2E/DX2 ! ! R4 R(2,3) 1.4648 estimate D2E/DX2 ! ! R5 R(2,9) 1.0216 estimate D2E/DX2 ! ! R6 R(2,10) 1.0226 estimate D2E/DX2 ! ! R7 R(3,6) 1.5438 estimate D2E/DX2 ! ! R8 R(3,11) 1.0922 estimate D2E/DX2 ! ! R9 R(3,12) 1.0923 estimate D2E/DX2 ! ! R10 R(4,5) 1.5438 estimate D2E/DX2 ! ! R11 R(4,13) 1.0922 estimate D2E/DX2 ! ! R12 R(4,14) 1.0923 estimate D2E/DX2 ! ! R13 R(5,6) 1.5477 estimate D2E/DX2 ! ! R14 R(5,15) 1.0944 estimate D2E/DX2 ! ! R15 R(5,16) 1.0939 estimate D2E/DX2 ! ! R16 R(6,17) 1.0944 estimate D2E/DX2 ! ! R17 R(6,18) 1.0939 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.0378 estimate D2E/DX2 ! ! A2 A(4,1,8) 106.8684 estimate D2E/DX2 ! ! A3 A(7,1,8) 107.0755 estimate D2E/DX2 ! ! A4 A(3,2,9) 107.0378 estimate D2E/DX2 ! ! A5 A(3,2,10) 106.8684 estimate D2E/DX2 ! ! A6 A(9,2,10) 107.0755 estimate D2E/DX2 ! ! A7 A(2,3,6) 110.7866 estimate D2E/DX2 ! ! A8 A(2,3,11) 108.2091 estimate D2E/DX2 ! ! A9 A(2,3,12) 108.4659 estimate D2E/DX2 ! ! A10 A(6,3,11) 110.3942 estimate D2E/DX2 ! ! A11 A(6,3,12) 110.3716 estimate D2E/DX2 ! ! A12 A(11,3,12) 108.5402 estimate D2E/DX2 ! ! A13 A(1,4,5) 110.7866 estimate D2E/DX2 ! ! A14 A(1,4,13) 108.2091 estimate D2E/DX2 ! ! A15 A(1,4,14) 108.4659 estimate D2E/DX2 ! ! A16 A(5,4,13) 110.3942 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.3716 estimate D2E/DX2 ! ! A18 A(13,4,14) 108.5402 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.0553 estimate D2E/DX2 ! ! A20 A(4,5,15) 108.7924 estimate D2E/DX2 ! ! A21 A(4,5,16) 108.847 estimate D2E/DX2 ! ! A22 A(6,5,15) 109.1742 estimate D2E/DX2 ! ! A23 A(6,5,16) 109.1802 estimate D2E/DX2 ! ! A24 A(15,5,16) 107.6495 estimate D2E/DX2 ! ! A25 A(3,6,5) 113.0553 estimate D2E/DX2 ! ! A26 A(3,6,17) 108.7924 estimate D2E/DX2 ! ! A27 A(3,6,18) 108.847 estimate D2E/DX2 ! ! A28 A(5,6,17) 109.1742 estimate D2E/DX2 ! ! A29 A(5,6,18) 109.1802 estimate D2E/DX2 ! ! A30 A(17,6,18) 107.6495 estimate D2E/DX2 ! ! D1 D(7,1,4,5) -176.7274 estimate D2E/DX2 ! ! D2 D(7,1,4,13) 62.1239 estimate D2E/DX2 ! ! D3 D(7,1,4,14) -55.441 estimate D2E/DX2 ! ! D4 D(8,1,4,5) -62.2811 estimate D2E/DX2 ! ! D5 D(8,1,4,13) 176.5703 estimate D2E/DX2 ! ! D6 D(8,1,4,14) 59.0053 estimate D2E/DX2 ! ! D7 D(9,2,3,6) -176.7274 estimate D2E/DX2 ! ! D8 D(9,2,3,11) 62.1239 estimate D2E/DX2 ! ! D9 D(9,2,3,12) -55.441 estimate D2E/DX2 ! ! D10 D(10,2,3,6) -62.2811 estimate D2E/DX2 ! ! D11 D(10,2,3,11) 176.5703 estimate D2E/DX2 ! ! D12 D(10,2,3,12) 59.0053 estimate D2E/DX2 ! ! D13 D(2,3,6,5) -179.2714 estimate D2E/DX2 ! ! D14 D(2,3,6,17) -57.813 estimate D2E/DX2 ! ! D15 D(2,3,6,18) 59.2238 estimate D2E/DX2 ! ! D16 D(11,3,6,5) -59.422 estimate D2E/DX2 ! ! D17 D(11,3,6,17) 62.0364 estimate D2E/DX2 ! ! D18 D(11,3,6,18) 179.0732 estimate D2E/DX2 ! ! D19 D(12,3,6,5) 60.5727 estimate D2E/DX2 ! ! D20 D(12,3,6,17) -177.9689 estimate D2E/DX2 ! ! D21 D(12,3,6,18) -60.9321 estimate D2E/DX2 ! ! D22 D(1,4,5,6) -179.2714 estimate D2E/DX2 ! ! D23 D(1,4,5,15) -57.813 estimate D2E/DX2 ! ! D24 D(1,4,5,16) 59.2238 estimate D2E/DX2 ! ! D25 D(13,4,5,6) -59.422 estimate D2E/DX2 ! ! D26 D(13,4,5,15) 62.0364 estimate D2E/DX2 ! ! D27 D(13,4,5,16) 179.0732 estimate D2E/DX2 ! ! D28 D(14,4,5,6) 60.5727 estimate D2E/DX2 ! ! D29 D(14,4,5,15) -177.9689 estimate D2E/DX2 ! ! D30 D(14,4,5,16) -60.9321 estimate D2E/DX2 ! ! D31 D(4,5,6,3) 179.7741 estimate D2E/DX2 ! ! D32 D(4,5,6,17) 58.5313 estimate D2E/DX2 ! ! D33 D(4,5,6,18) -58.9091 estimate D2E/DX2 ! ! D34 D(15,5,6,3) 58.5313 estimate D2E/DX2 ! ! D35 D(15,5,6,17) -62.7115 estimate D2E/DX2 ! ! D36 D(15,5,6,18) 179.848 estimate D2E/DX2 ! ! D37 D(16,5,6,3) -58.9091 estimate D2E/DX2 ! ! D38 D(16,5,6,17) 179.848 estimate D2E/DX2 ! ! D39 D(16,5,6,18) 62.4076 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 96 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.303427 0.000000 3 C 5.055384 1.464829 0.000000 4 C 1.464829 5.055384 3.958646 0.000000 5 C 2.476682 3.864086 2.578757 1.543755 0.000000 6 C 3.864086 2.476682 1.543755 2.578757 1.547715 7 H 1.021585 7.061730 5.900088 2.016503 3.346239 8 H 1.022634 6.442257 5.137842 2.015157 2.657120 9 H 7.061730 1.021585 2.016503 5.900088 4.587142 10 H 6.442257 1.022634 2.015157 5.137842 4.092777 11 H 5.196866 2.082941 1.092243 4.264080 2.827754 12 H 5.213835 2.086260 1.092315 4.272003 2.836394 13 H 2.082941 5.196866 4.264080 1.092243 2.179758 14 H 2.086260 5.213835 4.272003 1.092315 2.179526 15 H 2.697229 4.150546 2.803907 2.160859 1.094375 16 H 2.708896 4.159772 2.806759 2.161208 1.093891 17 H 4.150546 2.697229 2.160859 2.803907 2.169261 18 H 4.159772 2.708896 2.161208 2.806759 2.168981 6 7 8 9 10 6 C 0.000000 7 H 4.587142 0.000000 8 H 4.092777 1.644060 0.000000 9 H 3.346239 7.878970 7.129901 0.000000 10 H 2.657120 7.129901 6.511091 1.644060 0.000000 11 H 2.179758 6.099014 5.353475 2.348586 2.912637 12 H 2.179526 6.097891 5.078727 2.309125 2.329952 13 H 2.827754 2.348586 2.912637 6.099014 5.353475 14 H 2.836394 2.309125 2.329952 6.097891 5.078727 15 H 2.169261 3.636895 3.001710 4.758390 4.613019 16 H 2.168981 3.618268 2.456002 4.746649 4.279052 17 H 1.094375 4.758390 4.613019 3.636895 3.001710 18 H 1.093891 4.746649 4.279052 3.618268 2.456002 11 12 13 14 15 11 H 0.000000 12 H 1.773377 0.000000 13 H 4.468180 4.811164 0.000000 14 H 4.811164 4.476755 1.773377 0.000000 15 H 2.611230 3.164446 2.512196 3.070021 0.000000 16 H 3.155175 2.624040 3.070411 2.505321 1.766402 17 H 2.512196 3.070021 2.611230 3.164446 2.508912 18 H 3.070411 2.505321 3.155175 2.624040 3.067409 16 17 18 16 H 0.000000 17 H 3.067409 0.000000 18 H 2.506597 1.766402 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.272865 3.139879 -0.048992 2 7 0 0.272865 -3.139879 -0.048992 3 6 0 0.843181 -1.790745 -0.031692 4 6 0 -0.843181 1.790745 -0.031692 5 6 0 0.272865 0.724155 -0.028892 6 6 0 -0.272865 -0.724155 -0.028892 7 1 0 -1.054124 3.795835 0.005708 8 1 0 0.267949 3.244500 0.812608 9 1 0 1.054124 -3.795835 0.005708 10 1 0 -0.267949 -3.244500 0.812608 11 1 0 1.476550 -1.676591 -0.914192 12 1 0 1.467319 -1.690357 0.859108 13 1 0 -1.476550 1.676591 -0.914192 14 1 0 -1.467319 1.690357 0.859108 15 1 0 0.902926 0.870853 -0.911592 16 1 0 0.900476 0.871723 0.854808 17 1 0 -0.902926 -0.870853 -0.911592 18 1 0 -0.900476 -0.871723 0.854808 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0485532 1.1237549 1.0851243 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.7346998754 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -269.132856889 A.U. after 12 cycles Convg = 0.4429D-08 -V/T = 2.0097 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30545 -14.30545 -10.20016 -10.20015 -10.17721 Alpha occ. eigenvalues -- -10.17701 -0.87744 -0.87408 -0.76640 -0.67981 Alpha occ. eigenvalues -- -0.60243 -0.57898 -0.48985 -0.47569 -0.46809 Alpha occ. eigenvalues -- -0.43266 -0.42100 -0.41270 -0.36499 -0.36393 Alpha occ. eigenvalues -- -0.33570 -0.32950 -0.32180 -0.22838 -0.22705 Alpha virt. eigenvalues -- 0.08107 0.08139 0.10941 0.12850 0.12983 Alpha virt. eigenvalues -- 0.15854 0.16412 0.17756 0.18882 0.19595 Alpha virt. eigenvalues -- 0.20517 0.21025 0.22329 0.23316 0.25208 Alpha virt. eigenvalues -- 0.27965 0.30774 0.50744 0.53216 0.54871 Alpha virt. eigenvalues -- 0.56505 0.59680 0.60364 0.65722 0.67727 Alpha virt. eigenvalues -- 0.68348 0.73019 0.73109 0.74161 0.74569 Alpha virt. eigenvalues -- 0.79396 0.81638 0.82849 0.84787 0.88443 Alpha virt. eigenvalues -- 0.88663 0.91545 0.91730 0.93340 0.93886 Alpha virt. eigenvalues -- 0.94844 0.96413 0.97457 0.98392 1.00215 Alpha virt. eigenvalues -- 1.01363 1.10029 1.12006 1.30966 1.32550 Alpha virt. eigenvalues -- 1.42833 1.44122 1.45186 1.51357 1.57291 Alpha virt. eigenvalues -- 1.64202 1.73724 1.84468 1.86109 1.87909 Alpha virt. eigenvalues -- 1.89527 1.93879 1.97095 1.97419 1.98368 Alpha virt. eigenvalues -- 2.01430 2.10151 2.10248 2.18192 2.19823 Alpha virt. eigenvalues -- 2.23078 2.29264 2.33585 2.37855 2.42226 Alpha virt. eigenvalues -- 2.43038 2.47012 2.50039 2.59881 2.60058 Alpha virt. eigenvalues -- 2.69774 2.80176 2.83909 3.78159 3.79624 Alpha virt. eigenvalues -- 4.16434 4.29634 4.40444 4.53937 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.710094 2 N -0.710094 3 C -0.138430 4 C -0.138430 5 C -0.254571 6 C -0.254571 7 H 0.291949 8 H 0.287303 9 H 0.291949 10 H 0.287303 11 H 0.141312 12 H 0.111558 13 H 0.141312 14 H 0.111558 15 H 0.149353 16 H 0.121622 17 H 0.149353 18 H 0.121622 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.130842 2 N -0.130842 3 C 0.114439 4 C 0.114439 5 C 0.016403 6 C 0.016403 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1084.9600 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.3944 Tot= 2.3944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.011236444 RMS 0.003912523 Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00834 0.00834 Eigenvalues --- 0.03431 0.03431 0.04335 0.04335 0.04760 Eigenvalues --- 0.04760 0.04991 0.04991 0.05351 0.05351 Eigenvalues --- 0.08293 0.08293 0.09204 0.09204 0.12189 Eigenvalues --- 0.12189 0.12632 0.12632 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21960 0.21960 0.21972 Eigenvalues --- 0.21972 0.27846 0.28189 0.28189 0.34312 Eigenvalues --- 0.34312 0.34367 0.34367 0.34547 0.34547 Eigenvalues --- 0.34555 0.34555 0.36366 0.36366 0.43921 Eigenvalues --- 0.43921 0.44086 0.440861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=3.376D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.005D-03. Angle between NR and scaled steps= 7.68 degrees. Angle between quadratic step and forces= 38.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05395798 RMS(Int)= 0.00189086 Iteration 2 RMS(Cart)= 0.00205979 RMS(Int)= 0.00050734 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00050733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76813 0.01124 0.00000 0.03040 0.03040 2.79852 R2 1.93052 -0.00181 0.00000 -0.00405 -0.00405 1.92646 R3 1.93250 -0.00209 0.00000 -0.00469 -0.00469 1.92780 R4 2.76813 0.01124 0.00000 0.03040 0.03040 2.79852 R5 1.93052 -0.00181 0.00000 -0.00405 -0.00405 1.92646 R6 1.93250 -0.00209 0.00000 -0.00469 -0.00469 1.92780 R7 2.91727 -0.00844 0.00000 -0.02933 -0.02933 2.88795 R8 2.06404 0.00280 0.00000 0.00797 0.00797 2.07201 R9 2.06418 0.00822 0.00000 0.02340 0.02340 2.08757 R10 2.91727 -0.00844 0.00000 -0.02933 -0.02933 2.88795 R11 2.06404 0.00280 0.00000 0.00797 0.00797 2.07201 R12 2.06418 0.00822 0.00000 0.02340 0.02340 2.08757 R13 2.92476 -0.00575 0.00000 -0.02022 -0.02022 2.90453 R14 2.06807 0.00163 0.00000 0.00468 0.00468 2.07275 R15 2.06715 0.00389 0.00000 0.01112 0.01112 2.07827 R16 2.06807 0.00163 0.00000 0.00468 0.00468 2.07275 R17 2.06715 0.00389 0.00000 0.01112 0.01112 2.07827 A1 1.86816 0.00738 0.00000 0.04635 0.04576 1.91393 A2 1.86521 0.00635 0.00000 0.04012 0.03953 1.90473 A3 1.86882 -0.00514 0.00000 -0.02639 -0.02766 1.84116 A4 1.86816 0.00738 0.00000 0.04635 0.04576 1.91393 A5 1.86521 0.00635 0.00000 0.04012 0.03953 1.90473 A6 1.86882 -0.00514 0.00000 -0.02639 -0.02766 1.84116 A7 1.93359 -0.00320 0.00000 -0.00631 -0.00679 1.92680 A8 1.88861 -0.00007 0.00000 -0.01137 -0.01175 1.87686 A9 1.89309 0.00956 0.00000 0.10583 0.10594 1.99903 A10 1.92674 0.00002 0.00000 -0.03030 -0.03108 1.89566 A11 1.92635 -0.00432 0.00000 -0.02669 -0.02818 1.89817 A12 1.89438 -0.00172 0.00000 -0.02904 -0.03046 1.86392 A13 1.93359 -0.00320 0.00000 -0.00631 -0.00679 1.92680 A14 1.88861 -0.00007 0.00000 -0.01137 -0.01175 1.87686 A15 1.89309 0.00956 0.00000 0.10583 0.10594 1.99903 A16 1.92674 0.00002 0.00000 -0.03030 -0.03108 1.89566 A17 1.92635 -0.00432 0.00000 -0.02669 -0.02818 1.89817 A18 1.89438 -0.00172 0.00000 -0.02904 -0.03046 1.86392 A19 1.97319 -0.00104 0.00000 -0.00210 -0.00209 1.97110 A20 1.89879 -0.00079 0.00000 -0.00875 -0.00876 1.89002 A21 1.89974 0.00038 0.00000 0.00021 0.00020 1.89994 A22 1.90545 0.00178 0.00000 0.01612 0.01612 1.92157 A23 1.90555 0.00059 0.00000 0.00663 0.00662 1.91217 A24 1.87884 -0.00093 0.00000 -0.01286 -0.01294 1.86590 A25 1.97319 -0.00104 0.00000 -0.00210 -0.00209 1.97110 A26 1.89879 -0.00079 0.00000 -0.00875 -0.00876 1.89002 A27 1.89974 0.00038 0.00000 0.00021 0.00020 1.89994 A28 1.90545 0.00178 0.00000 0.01612 0.01612 1.92157 A29 1.90555 0.00059 0.00000 0.00663 0.00662 1.91217 A30 1.87884 -0.00093 0.00000 -0.01286 -0.01294 1.86590 D1 -3.08448 -0.00076 0.00000 -0.04508 -0.04596 -3.13044 D2 1.08427 0.00122 0.00000 0.00347 0.00315 1.08741 D3 -0.96763 -0.00191 0.00000 -0.01354 -0.01340 -0.98103 D4 -1.08701 -0.00017 0.00000 -0.03444 -0.03461 -1.12162 D5 3.08173 0.00182 0.00000 0.01411 0.01450 3.09623 D6 1.02984 -0.00132 0.00000 -0.00290 -0.00205 1.02779 D7 -3.08448 -0.00076 0.00000 -0.04508 -0.04596 -3.13044 D8 1.08427 0.00122 0.00000 0.00347 0.00315 1.08741 D9 -0.96763 -0.00191 0.00000 -0.01354 -0.01340 -0.98103 D10 -1.08701 -0.00017 0.00000 -0.03444 -0.03461 -1.12162 D11 3.08173 0.00182 0.00000 0.01411 0.01450 3.09623 D12 1.02984 -0.00132 0.00000 -0.00290 -0.00205 1.02779 D13 -3.12888 0.00283 0.00000 0.04699 0.04666 -3.08222 D14 -1.00903 0.00385 0.00000 0.05991 0.05956 -0.94947 D15 1.03365 0.00250 0.00000 0.03980 0.03948 1.07313 D16 -1.03711 0.00069 0.00000 0.00897 0.00869 -1.02842 D17 1.08274 0.00170 0.00000 0.02189 0.02159 1.10433 D18 3.12542 0.00036 0.00000 0.00178 0.00151 3.12693 D19 1.05719 -0.00422 0.00000 -0.06388 -0.06326 0.99394 D20 -3.10614 -0.00321 0.00000 -0.05096 -0.05036 3.12668 D21 -1.06346 -0.00455 0.00000 -0.07107 -0.07043 -1.13390 D22 -3.12888 0.00283 0.00000 0.04699 0.04666 -3.08222 D23 -1.00903 0.00385 0.00000 0.05991 0.05956 -0.94947 D24 1.03365 0.00250 0.00000 0.03980 0.03948 1.07313 D25 -1.03711 0.00069 0.00000 0.00897 0.00869 -1.02842 D26 1.08274 0.00170 0.00000 0.02189 0.02159 1.10433 D27 3.12542 0.00036 0.00000 0.00178 0.00151 3.12693 D28 1.05719 -0.00422 0.00000 -0.06388 -0.06326 0.99394 D29 -3.10614 -0.00321 0.00000 -0.05096 -0.05036 3.12668 D30 -1.06346 -0.00455 0.00000 -0.07107 -0.07043 -1.13390 D31 3.13765 -0.00039 0.00000 0.00115 0.00115 3.13880 D32 1.02156 0.00004 0.00000 0.00227 0.00228 1.02385 D33 -1.02816 -0.00019 0.00000 0.00473 0.00472 -1.02344 D34 1.02156 0.00004 0.00000 0.00227 0.00228 1.02385 D35 -1.09452 0.00048 0.00000 0.00339 0.00341 -1.09111 D36 3.13894 0.00025 0.00000 0.00585 0.00585 -3.13840 D37 -1.02816 -0.00019 0.00000 0.00473 0.00472 -1.02344 D38 3.13894 0.00025 0.00000 0.00585 0.00585 -3.13840 D39 1.08922 0.00002 0.00000 0.00830 0.00828 1.09750 Item Value Threshold Converged? Maximum Force 0.011236 0.002500 NO RMS Force 0.003913 0.001667 NO Maximum Displacement 0.156910 0.010000 NO RMS Displacement 0.054202 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.285075 0.000000 3 C 5.025381 1.480914 0.000000 4 C 1.480914 5.025381 3.919932 0.000000 5 C 2.471069 3.852311 2.555121 1.528236 0.000000 6 C 3.852311 2.471069 1.528236 2.555121 1.537013 7 H 1.019440 7.070592 5.892909 2.061116 3.358086 8 H 1.020150 6.498816 5.169146 2.055277 2.700834 9 H 7.070592 1.019440 2.061116 5.892909 4.603986 10 H 6.498816 1.020150 2.055277 5.169146 4.140297 11 H 5.120367 2.091371 1.096460 4.195380 2.775125 12 H 5.137427 2.184532 1.104697 4.192254 2.764990 13 H 2.091371 5.120367 4.195380 1.096460 2.146483 14 H 2.184532 5.137427 4.192254 1.104697 2.154433 15 H 2.652123 4.144971 2.798444 2.142594 1.096850 16 H 2.718442 4.171965 2.791124 2.152098 1.099773 17 H 4.144971 2.652123 2.142594 2.798444 2.173498 18 H 4.171965 2.718442 2.152098 2.791124 2.168807 6 7 8 9 10 6 C 0.000000 7 H 4.603986 0.000000 8 H 4.140297 1.623419 0.000000 9 H 3.358086 7.909645 7.220531 0.000000 10 H 2.700834 7.220531 6.650247 1.623419 0.000000 11 H 2.146483 6.035945 5.333158 2.392186 2.939227 12 H 2.154433 6.048799 5.060579 2.463497 2.471655 13 H 2.775125 2.392186 2.939227 6.035945 5.333158 14 H 2.764990 2.463497 2.471655 6.048799 5.060579 15 H 2.173498 3.597232 2.990949 4.778825 4.660214 16 H 2.168807 3.643981 2.517529 4.796630 4.356196 17 H 1.096850 4.778825 4.660214 3.597232 2.990949 18 H 1.099773 4.796630 4.356196 3.643981 2.517529 11 12 13 14 15 11 H 0.000000 12 H 1.767077 0.000000 13 H 4.366633 4.715020 0.000000 14 H 4.715020 4.376686 1.767077 0.000000 15 H 2.568884 3.100022 2.475916 3.052841 0.000000 16 H 3.114761 2.545107 3.052027 2.503773 1.764724 17 H 2.475916 3.052841 2.568884 3.100022 2.527957 18 H 3.052027 2.503773 3.114761 2.545107 3.078614 16 17 18 16 H 0.000000 17 H 3.078614 0.000000 18 H 2.517362 1.764724 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.465795 2.779746 -0.086849 2 7 0 1.465795 -2.779746 -0.086849 3 6 0 1.465795 -1.301120 -0.004572 4 6 0 -1.465795 1.301120 -0.004572 5 6 0 -0.033650 0.767770 -0.002609 6 6 0 0.033650 -0.767770 -0.002609 7 1 0 -2.425362 3.123818 -0.076696 8 1 0 -1.030598 3.161378 0.753192 9 1 0 2.425362 -3.123818 -0.076696 10 1 0 1.030598 -3.161378 0.753192 11 1 0 1.979705 -0.920674 -0.895292 12 1 0 1.999003 -0.890411 0.871421 13 1 0 -1.979705 0.920674 -0.895292 14 1 0 -1.999003 0.890411 0.871421 15 1 0 0.483826 1.167714 -0.883145 16 1 0 0.490272 1.159272 0.881547 17 1 0 -0.483826 -1.167714 -0.883145 18 1 0 -0.490272 -1.159272 0.881547 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9642121 1.1330320 1.0928717 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9103635250 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -269.136454424 A.U. after 13 cycles Convg = 0.3169D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007376082 RMS 0.001276752 Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.98D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00832 0.00834 Eigenvalues --- 0.03412 0.03412 0.04253 0.04392 0.04564 Eigenvalues --- 0.04573 0.04719 0.04736 0.05537 0.05569 Eigenvalues --- 0.08305 0.08322 0.08996 0.09626 0.12141 Eigenvalues --- 0.12195 0.12627 0.12632 0.15997 0.16000 Eigenvalues --- 0.16000 0.16116 0.21868 0.21892 0.21923 Eigenvalues --- 0.21926 0.27517 0.28189 0.28410 0.33765 Eigenvalues --- 0.34312 0.34318 0.34367 0.34420 0.34547 Eigenvalues --- 0.34555 0.34557 0.36366 0.40963 0.43921 Eigenvalues --- 0.43937 0.44079 0.440861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.825 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.86804 0.13196 Cosine: 0.825 > 0.500 Length: 1.212 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01932316 RMS(Int)= 0.00015937 Iteration 2 RMS(Cart)= 0.00021942 RMS(Int)= 0.00006147 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79852 -0.00738 -0.00401 -0.01254 -0.01655 2.78197 R2 1.92646 -0.00006 0.00053 -0.00080 -0.00027 1.92620 R3 1.92780 0.00010 0.00062 -0.00059 0.00003 1.92783 R4 2.79852 -0.00738 -0.00401 -0.01254 -0.01655 2.78197 R5 1.92646 -0.00006 0.00053 -0.00080 -0.00027 1.92620 R6 1.92780 0.00010 0.00062 -0.00059 0.00003 1.92783 R7 2.88795 0.00153 0.00387 -0.00021 0.00366 2.89161 R8 2.07201 0.00065 -0.00105 0.00296 0.00190 2.07391 R9 2.08757 0.00063 -0.00309 0.00549 0.00240 2.08998 R10 2.88795 0.00153 0.00387 -0.00021 0.00366 2.89161 R11 2.07201 0.00065 -0.00105 0.00296 0.00190 2.07391 R12 2.08757 0.00063 -0.00309 0.00549 0.00240 2.08998 R13 2.90453 -0.00181 0.00267 -0.00902 -0.00635 2.89818 R14 2.07275 0.00031 -0.00062 0.00156 0.00095 2.07369 R15 2.07827 0.00080 -0.00147 0.00387 0.00240 2.08067 R16 2.07275 0.00031 -0.00062 0.00156 0.00095 2.07369 R17 2.07827 0.00080 -0.00147 0.00387 0.00240 2.08067 A1 1.91393 -0.00067 -0.00604 0.00413 -0.00183 1.91209 A2 1.90473 -0.00066 -0.00522 0.00309 -0.00205 1.90268 A3 1.84116 0.00059 0.00365 -0.00159 0.00222 1.84338 A4 1.91393 -0.00067 -0.00604 0.00413 -0.00183 1.91209 A5 1.90473 -0.00066 -0.00522 0.00309 -0.00205 1.90268 A6 1.84116 0.00059 0.00365 -0.00159 0.00222 1.84338 A7 1.92680 0.00028 0.00090 0.00041 0.00138 1.92818 A8 1.87686 -0.00045 0.00155 -0.00518 -0.00361 1.87325 A9 1.99903 -0.00140 -0.01398 0.00387 -0.01014 1.98889 A10 1.89566 0.00087 0.00410 0.00549 0.00969 1.90535 A11 1.89817 0.00102 0.00372 0.00316 0.00707 1.90524 A12 1.86392 -0.00025 0.00402 -0.00791 -0.00379 1.86013 A13 1.92680 0.00028 0.00090 0.00041 0.00138 1.92818 A14 1.87686 -0.00045 0.00155 -0.00518 -0.00361 1.87325 A15 1.99903 -0.00140 -0.01398 0.00387 -0.01014 1.98889 A16 1.89566 0.00087 0.00410 0.00549 0.00969 1.90535 A17 1.89817 0.00102 0.00372 0.00316 0.00707 1.90524 A18 1.86392 -0.00025 0.00402 -0.00791 -0.00379 1.86013 A19 1.97110 0.00004 0.00028 0.00155 0.00182 1.97292 A20 1.89002 0.00008 0.00116 0.00067 0.00182 1.89184 A21 1.89994 0.00047 -0.00003 0.00443 0.00441 1.90435 A22 1.92157 0.00012 -0.00213 0.00384 0.00171 1.92328 A23 1.91217 -0.00032 -0.00087 -0.00144 -0.00232 1.90985 A24 1.86590 -0.00041 0.00171 -0.00967 -0.00795 1.85795 A25 1.97110 0.00004 0.00028 0.00155 0.00182 1.97292 A26 1.89002 0.00008 0.00116 0.00067 0.00182 1.89184 A27 1.89994 0.00047 -0.00003 0.00443 0.00441 1.90435 A28 1.92157 0.00012 -0.00213 0.00384 0.00171 1.92328 A29 1.91217 -0.00032 -0.00087 -0.00144 -0.00232 1.90985 A30 1.86590 -0.00041 0.00171 -0.00967 -0.00795 1.85795 D1 -3.13044 0.00002 0.00607 -0.01939 -0.01321 3.13954 D2 1.08741 -0.00092 -0.00042 -0.02317 -0.02352 1.06389 D3 -0.98103 0.00056 0.00177 -0.01201 -0.01028 -0.99131 D4 -1.12162 -0.00002 0.00457 -0.01730 -0.01271 -1.13433 D5 3.09623 -0.00095 -0.00191 -0.02108 -0.02302 3.07321 D6 1.02779 0.00052 0.00027 -0.00992 -0.00978 1.01800 D7 -3.13044 0.00002 0.00607 -0.01939 -0.01321 3.13954 D8 1.08741 -0.00092 -0.00042 -0.02317 -0.02352 1.06389 D9 -0.98103 0.00056 0.00177 -0.01201 -0.01028 -0.99131 D10 -1.12162 -0.00002 0.00457 -0.01730 -0.01271 -1.13433 D11 3.09623 -0.00095 -0.00191 -0.02108 -0.02302 3.07321 D12 1.02779 0.00052 0.00027 -0.00992 -0.00978 1.01800 D13 -3.08222 -0.00047 -0.00616 -0.01357 -0.01968 -3.10190 D14 -0.94947 -0.00023 -0.00786 -0.00720 -0.01501 -0.96448 D15 1.07313 -0.00042 -0.00521 -0.01592 -0.02110 1.05203 D16 -1.02842 -0.00033 -0.00115 -0.01633 -0.01744 -1.04586 D17 1.10433 -0.00009 -0.00285 -0.00996 -0.01277 1.09156 D18 3.12693 -0.00029 -0.00020 -0.01868 -0.01885 3.10808 D19 0.99394 0.00039 0.00835 -0.02104 -0.01276 0.98118 D20 3.12668 0.00063 0.00665 -0.01467 -0.00809 3.11860 D21 -1.13390 0.00044 0.00929 -0.02339 -0.01417 -1.14807 D22 -3.08222 -0.00047 -0.00616 -0.01357 -0.01968 -3.10190 D23 -0.94947 -0.00023 -0.00786 -0.00720 -0.01501 -0.96448 D24 1.07313 -0.00042 -0.00521 -0.01592 -0.02110 1.05203 D25 -1.02842 -0.00033 -0.00115 -0.01633 -0.01744 -1.04586 D26 1.10433 -0.00009 -0.00285 -0.00996 -0.01277 1.09156 D27 3.12693 -0.00029 -0.00020 -0.01868 -0.01885 3.10808 D28 0.99394 0.00039 0.00835 -0.02104 -0.01276 0.98118 D29 3.12668 0.00063 0.00665 -0.01467 -0.00809 3.11860 D30 -1.13390 0.00044 0.00929 -0.02339 -0.01417 -1.14807 D31 3.13880 -0.00009 -0.00015 0.01338 0.01323 -3.13115 D32 1.02385 -0.00031 -0.00030 0.00871 0.00841 1.03226 D33 -1.02344 0.00031 -0.00062 0.01907 0.01845 -1.00499 D34 1.02385 -0.00031 -0.00030 0.00871 0.00841 1.03226 D35 -1.09111 -0.00053 -0.00045 0.00404 0.00359 -1.08752 D36 -3.13840 0.00009 -0.00077 0.01440 0.01363 -3.12477 D37 -1.02344 0.00031 -0.00062 0.01907 0.01845 -1.00499 D38 -3.13840 0.00009 -0.00077 0.01440 0.01363 -3.12477 D39 1.09750 0.00071 -0.00109 0.02476 0.02367 1.12117 Item Value Threshold Converged? Maximum Force 0.007376 0.002500 NO RMS Force 0.001277 0.001667 YES Maximum Displacement 0.066334 0.010000 NO RMS Displacement 0.019282 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.274683 0.000000 3 C 5.021987 1.472155 0.000000 4 C 1.472155 5.021987 3.923188 0.000000 5 C 2.466725 3.844696 2.555470 1.530173 0.000000 6 C 3.844696 2.466725 1.530173 2.555470 1.533652 7 H 1.019300 7.059413 5.888864 2.052003 3.353686 8 H 1.020165 6.478108 5.162170 2.046134 2.700196 9 H 7.059413 1.019300 2.052003 5.888864 4.595777 10 H 6.478108 1.020165 2.046134 5.162170 4.128865 11 H 5.144260 2.081865 1.097467 4.218285 2.793538 12 H 5.128914 2.170839 1.105969 4.196076 2.767800 13 H 2.081865 5.144260 4.218285 1.097467 2.156075 14 H 2.170839 5.128914 4.196076 1.105969 2.162309 15 H 2.658692 4.147280 2.804066 2.146007 1.097351 16 H 2.710860 4.151307 2.781531 2.157992 1.101043 17 H 4.147280 2.658692 2.146007 2.804066 2.172158 18 H 4.151307 2.710860 2.157992 2.781531 2.165097 6 7 8 9 10 6 C 0.000000 7 H 4.595777 0.000000 8 H 4.128865 1.624686 0.000000 9 H 3.353686 7.897904 7.201205 0.000000 10 H 2.700196 7.201205 6.612912 1.624686 0.000000 11 H 2.156075 6.057118 5.358079 2.371424 2.930373 12 H 2.162309 6.042214 5.048336 2.449332 2.450878 13 H 2.793538 2.371424 2.930373 6.057118 5.358079 14 H 2.767800 2.449332 2.450878 6.042214 5.048336 15 H 2.172158 3.599032 3.007991 4.778097 4.658343 16 H 2.165097 3.642322 2.513112 4.775445 4.328699 17 H 1.097351 4.778097 4.658343 3.599032 3.007991 18 H 1.101043 4.775445 4.328699 3.642322 2.513112 11 12 13 14 15 11 H 0.000000 12 H 1.766413 0.000000 13 H 4.405298 4.736378 0.000000 14 H 4.736378 4.385540 1.766413 0.000000 15 H 2.594140 3.104507 2.483283 3.060388 0.000000 16 H 3.120983 2.536241 3.062624 2.522113 1.760927 17 H 2.483283 3.060388 2.594140 3.104507 2.527003 18 H 3.062624 2.522113 3.120983 2.536241 3.077298 16 17 18 16 H 0.000000 17 H 3.077298 0.000000 18 H 2.520750 1.760927 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.441636 -3.106102 -0.066160 2 7 0 0.441636 3.106102 -0.066160 3 6 0 -0.422533 1.915546 -0.011094 4 6 0 0.422533 -1.915546 -0.011094 5 6 0 -0.422533 -0.639913 -0.018446 6 6 0 0.422533 0.639913 -0.018446 7 1 0 0.134945 -3.946645 -0.062552 8 1 0 -0.999212 -3.151861 0.786923 9 1 0 -0.134945 3.946645 -0.062552 10 1 0 0.999212 3.151861 0.786923 11 1 0 -1.058543 1.931618 -0.905335 12 1 0 -1.103503 1.894867 0.860123 13 1 0 1.058543 -1.931618 -0.905335 14 1 0 1.103503 -1.894867 0.860123 15 1 0 -1.075912 -0.662458 -0.899789 16 1 0 -1.085021 -0.641307 0.860987 17 1 0 1.075912 0.662458 -0.899789 18 1 0 1.085021 0.641307 0.860987 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9966557 1.1352454 1.0951202 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.1597162641 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -269.136752077 A.U. after 13 cycles Convg = 0.2454D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001548858 RMS 0.000285723 Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.06D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.00230 0.00233 0.00756 0.00834 Eigenvalues --- 0.03380 0.03385 0.04238 0.04324 0.04439 Eigenvalues --- 0.04581 0.04682 0.04722 0.05431 0.05520 Eigenvalues --- 0.08339 0.08361 0.09051 0.10358 0.12221 Eigenvalues --- 0.12242 0.12598 0.12650 0.16000 0.16000 Eigenvalues --- 0.16000 0.16193 0.21884 0.21892 0.21910 Eigenvalues --- 0.21985 0.27339 0.28189 0.28728 0.33175 Eigenvalues --- 0.34312 0.34321 0.34367 0.34404 0.34547 Eigenvalues --- 0.34555 0.34557 0.36366 0.36527 0.43915 Eigenvalues --- 0.43921 0.44076 0.440861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.21209 -0.20153 -0.01056 Cosine: 0.984 > 0.500 Length: 1.034 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00700805 RMS(Int)= 0.00006495 Iteration 2 RMS(Cart)= 0.00006973 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78197 -0.00155 -0.00319 -0.00352 -0.00671 2.77526 R2 1.92620 -0.00001 -0.00010 -0.00001 -0.00011 1.92609 R3 1.92783 0.00007 -0.00004 0.00018 0.00013 1.92796 R4 2.78197 -0.00155 -0.00319 -0.00352 -0.00671 2.77526 R5 1.92620 -0.00001 -0.00010 -0.00001 -0.00011 1.92609 R6 1.92783 0.00007 -0.00004 0.00018 0.00013 1.92796 R7 2.89161 -0.00019 0.00047 -0.00129 -0.00082 2.89079 R8 2.07391 0.00014 0.00049 0.00035 0.00084 2.07475 R9 2.08998 0.00018 0.00076 0.00050 0.00125 2.09123 R10 2.89161 -0.00019 0.00047 -0.00129 -0.00082 2.89079 R11 2.07391 0.00014 0.00049 0.00035 0.00084 2.07475 R12 2.08998 0.00018 0.00076 0.00050 0.00125 2.09123 R13 2.89818 -0.00003 -0.00156 0.00039 -0.00117 2.89701 R14 2.07369 0.00008 0.00025 0.00022 0.00047 2.07416 R15 2.08067 0.00007 0.00063 0.00007 0.00069 2.08136 R16 2.07369 0.00008 0.00025 0.00022 0.00047 2.07416 R17 2.08067 0.00007 0.00063 0.00007 0.00069 2.08136 A1 1.91209 0.00011 0.00009 0.00236 0.00244 1.91453 A2 1.90268 0.00034 -0.00002 0.00409 0.00406 1.90675 A3 1.84338 -0.00003 0.00018 0.00188 0.00203 1.84541 A4 1.91209 0.00011 0.00009 0.00236 0.00244 1.91453 A5 1.90268 0.00034 -0.00002 0.00409 0.00406 1.90675 A6 1.84338 -0.00003 0.00018 0.00188 0.00203 1.84541 A7 1.92818 0.00030 0.00022 0.00210 0.00231 1.93049 A8 1.87325 0.00022 -0.00089 0.00516 0.00425 1.87751 A9 1.98889 -0.00022 -0.00103 -0.00128 -0.00231 1.98658 A10 1.90535 -0.00020 0.00173 -0.00147 0.00024 1.90558 A11 1.90524 -0.00007 0.00120 -0.00257 -0.00138 1.90386 A12 1.86013 -0.00005 -0.00113 -0.00199 -0.00314 1.85699 A13 1.92818 0.00030 0.00022 0.00210 0.00231 1.93049 A14 1.87325 0.00022 -0.00089 0.00516 0.00425 1.87751 A15 1.98889 -0.00022 -0.00103 -0.00128 -0.00231 1.98658 A16 1.90535 -0.00020 0.00173 -0.00147 0.00024 1.90558 A17 1.90524 -0.00007 0.00120 -0.00257 -0.00138 1.90386 A18 1.86013 -0.00005 -0.00113 -0.00199 -0.00314 1.85699 A19 1.97292 0.00040 0.00036 0.00271 0.00307 1.97599 A20 1.89184 -0.00018 0.00029 -0.00127 -0.00099 1.89085 A21 1.90435 -0.00023 0.00094 -0.00275 -0.00182 1.90253 A22 1.92328 0.00001 0.00053 0.00161 0.00214 1.92542 A23 1.90985 0.00001 -0.00042 0.00120 0.00078 1.91063 A24 1.85795 -0.00003 -0.00182 -0.00183 -0.00366 1.85429 A25 1.97292 0.00040 0.00036 0.00271 0.00307 1.97599 A26 1.89184 -0.00018 0.00029 -0.00127 -0.00099 1.89085 A27 1.90435 -0.00023 0.00094 -0.00275 -0.00182 1.90253 A28 1.92328 0.00001 0.00053 0.00161 0.00214 1.92542 A29 1.90985 0.00001 -0.00042 0.00120 0.00078 1.91063 A30 1.85795 -0.00003 -0.00182 -0.00183 -0.00366 1.85429 D1 3.13954 -0.00017 -0.00329 -0.01392 -0.01722 3.12232 D2 1.06389 -0.00024 -0.00496 -0.01642 -0.02138 1.04251 D3 -0.99131 -0.00020 -0.00232 -0.01663 -0.01895 -1.01027 D4 -1.13433 0.00004 -0.00306 -0.00812 -0.01118 -1.14551 D5 3.07321 -0.00003 -0.00473 -0.01062 -0.01534 3.05787 D6 1.01800 0.00002 -0.00210 -0.01083 -0.01291 1.00509 D7 3.13954 -0.00017 -0.00329 -0.01392 -0.01722 3.12232 D8 1.06389 -0.00024 -0.00496 -0.01642 -0.02138 1.04251 D9 -0.99131 -0.00020 -0.00232 -0.01663 -0.01895 -1.01027 D10 -1.13433 0.00004 -0.00306 -0.00812 -0.01118 -1.14551 D11 3.07321 -0.00003 -0.00473 -0.01062 -0.01534 3.05787 D12 1.01800 0.00002 -0.00210 -0.01083 -0.01291 1.00509 D13 -3.10190 -0.00016 -0.00368 -0.00259 -0.00628 -3.10818 D14 -0.96448 -0.00002 -0.00256 0.00036 -0.00221 -0.96669 D15 1.05203 -0.00027 -0.00406 -0.00398 -0.00804 1.04400 D16 -1.04586 0.00017 -0.00361 0.00405 0.00044 -1.04542 D17 1.09156 0.00031 -0.00248 0.00699 0.00451 1.09606 D18 3.10808 0.00006 -0.00398 0.00266 -0.00132 3.10675 D19 0.98118 -0.00004 -0.00337 -0.00059 -0.00396 0.97722 D20 3.11860 0.00010 -0.00225 0.00236 0.00011 3.11871 D21 -1.14807 -0.00015 -0.00375 -0.00198 -0.00572 -1.15379 D22 -3.10190 -0.00016 -0.00368 -0.00259 -0.00628 -3.10818 D23 -0.96448 -0.00002 -0.00256 0.00036 -0.00221 -0.96669 D24 1.05203 -0.00027 -0.00406 -0.00398 -0.00804 1.04400 D25 -1.04586 0.00017 -0.00361 0.00405 0.00044 -1.04542 D26 1.09156 0.00031 -0.00248 0.00699 0.00451 1.09606 D27 3.10808 0.00006 -0.00398 0.00266 -0.00132 3.10675 D28 0.98118 -0.00004 -0.00337 -0.00059 -0.00396 0.97722 D29 3.11860 0.00010 -0.00225 0.00236 0.00011 3.11871 D30 -1.14807 -0.00015 -0.00375 -0.00198 -0.00572 -1.15379 D31 -3.13115 0.00004 0.00282 -0.00574 -0.00292 -3.13407 D32 1.03226 -0.00001 0.00181 -0.00714 -0.00534 1.02692 D33 -1.00499 0.00001 0.00396 -0.00657 -0.00260 -1.00759 D34 1.03226 -0.00001 0.00181 -0.00714 -0.00534 1.02692 D35 -1.08752 -0.00006 0.00080 -0.00854 -0.00775 -1.09527 D36 -3.12477 -0.00004 0.00295 -0.00797 -0.00502 -3.12979 D37 -1.00499 0.00001 0.00396 -0.00657 -0.00260 -1.00759 D38 -3.12477 -0.00004 0.00295 -0.00797 -0.00502 -3.12979 D39 1.12117 -0.00001 0.00511 -0.00739 -0.00228 1.11889 Item Value Threshold Converged? Maximum Force 0.001549 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.025452 0.010000 NO RMS Displacement 0.007012 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.272722 0.000000 3 C 5.022461 1.468603 0.000000 4 C 1.468603 5.022461 3.925335 0.000000 5 C 2.465449 3.843634 2.557181 1.529740 0.000000 6 C 3.843634 2.465449 1.529740 2.557181 1.533033 7 H 1.019242 7.058354 5.890008 2.050499 3.353152 8 H 1.020235 6.481463 5.171139 2.045865 2.707652 9 H 7.058354 1.019242 2.050499 5.890008 4.595961 10 H 6.481463 1.020235 2.045865 5.171139 4.133171 11 H 5.146687 2.082268 1.097910 4.220247 2.796213 12 H 5.126584 2.166631 1.106632 4.197303 2.767621 13 H 2.082268 5.146687 4.220247 1.097910 2.156197 14 H 2.166631 5.126584 4.197303 1.106632 2.161402 15 H 2.658888 4.149283 2.806158 2.145074 1.097597 16 H 2.705637 4.150580 2.786013 2.156543 1.101410 17 H 4.149283 2.658888 2.145074 2.806158 2.173356 18 H 4.150580 2.705637 2.156543 2.786013 2.165401 6 7 8 9 10 6 C 0.000000 7 H 4.595961 0.000000 8 H 4.133171 1.625946 0.000000 9 H 3.353152 7.897503 7.208901 0.000000 10 H 2.707652 7.208901 6.617720 1.625946 0.000000 11 H 2.156197 6.057124 5.371335 2.366169 2.932037 12 H 2.161402 6.043581 5.054917 2.452789 2.445078 13 H 2.796213 2.366169 2.932037 6.057124 5.371335 14 H 2.767621 2.452789 2.445078 6.043581 5.054917 15 H 2.173356 3.595285 3.018937 4.777455 4.664566 16 H 2.165401 3.642382 2.517091 4.779755 4.329729 17 H 1.097597 4.777455 4.664566 3.595285 3.018937 18 H 1.101410 4.779755 4.329729 3.642382 2.517091 11 12 13 14 15 11 H 0.000000 12 H 1.765227 0.000000 13 H 4.406680 4.737620 0.000000 14 H 4.737620 4.388030 1.765227 0.000000 15 H 2.597377 3.101826 2.484332 3.059639 0.000000 16 H 3.126567 2.538829 3.062178 2.521824 1.759007 17 H 2.484332 3.059639 2.597377 3.101826 2.533224 18 H 3.062178 2.521824 3.126567 2.538829 3.078903 16 17 18 16 H 0.000000 17 H 3.078903 0.000000 18 H 2.521021 1.759007 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.440159 -3.105321 -0.060701 2 7 0 0.440159 3.105321 -0.060701 3 6 0 -0.421409 1.916893 -0.014526 4 6 0 0.421409 -1.916893 -0.014526 5 6 0 -0.421409 -0.640283 -0.019812 6 6 0 0.421409 0.640283 -0.019812 7 1 0 0.135323 -3.946432 -0.075100 8 1 0 -0.986283 -3.158449 0.799418 9 1 0 -0.135323 3.946432 -0.075100 10 1 0 0.986283 3.158449 0.799418 11 1 0 -1.056991 1.933256 -0.909610 12 1 0 -1.106185 1.894745 0.854512 13 1 0 1.056991 -1.933256 -0.909610 14 1 0 1.106185 -1.894745 0.854512 15 1 0 -1.078610 -0.664007 -0.898585 16 1 0 -1.083596 -0.643977 0.860301 17 1 0 1.078610 0.664007 -0.898585 18 1 0 1.083596 0.643977 0.860301 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0384230 1.1349977 1.0951676 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.2288186205 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -269.136791302 A.U. after 9 cycles Convg = 0.9798D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000181603 RMS 0.000068792 Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 6.43D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.00230 0.00234 0.00557 0.00834 Eigenvalues --- 0.03360 0.03361 0.04226 0.04244 0.04534 Eigenvalues --- 0.04587 0.04712 0.04878 0.05418 0.05510 Eigenvalues --- 0.08377 0.08509 0.09073 0.10117 0.12248 Eigenvalues --- 0.12339 0.12665 0.12956 0.15873 0.16000 Eigenvalues --- 0.16000 0.16042 0.21881 0.21894 0.21906 Eigenvalues --- 0.22295 0.27568 0.28189 0.29027 0.33957 Eigenvalues --- 0.34312 0.34350 0.34367 0.34397 0.34547 Eigenvalues --- 0.34555 0.34577 0.36366 0.37004 0.43921 Eigenvalues --- 0.44020 0.44086 0.445331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.15711 -0.12056 -0.02052 -0.01604 Cosine: 0.886 > 0.500 Length: 1.127 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00464916 RMS(Int)= 0.00002779 Iteration 2 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77526 0.00004 -0.00117 -0.00028 -0.00145 2.77381 R2 1.92609 -0.00013 -0.00009 -0.00029 -0.00038 1.92570 R3 1.92796 -0.00018 -0.00005 -0.00041 -0.00046 1.92750 R4 2.77526 0.00004 -0.00117 -0.00028 -0.00145 2.77381 R5 1.92609 -0.00013 -0.00009 -0.00029 -0.00038 1.92570 R6 1.92796 -0.00018 -0.00005 -0.00041 -0.00046 1.92750 R7 2.89079 0.00008 -0.00047 0.00079 0.00032 2.89111 R8 2.07475 -0.00009 0.00033 -0.00043 -0.00010 2.07465 R9 2.09123 0.00002 0.00066 -0.00028 0.00038 2.09161 R10 2.89079 0.00008 -0.00047 0.00079 0.00032 2.89111 R11 2.07475 -0.00009 0.00033 -0.00043 -0.00010 2.07465 R12 2.09123 0.00002 0.00066 -0.00028 0.00038 2.09161 R13 2.89701 -0.00016 -0.00074 -0.00039 -0.00113 2.89588 R14 2.07416 0.00002 0.00018 0.00000 0.00018 2.07434 R15 2.08136 -0.00008 0.00037 -0.00041 -0.00004 2.08133 R16 2.07416 0.00002 0.00018 0.00000 0.00018 2.07434 R17 2.08136 -0.00008 0.00037 -0.00041 -0.00004 2.08133 A1 1.91453 0.00007 0.00105 0.00014 0.00118 1.91571 A2 1.90675 0.00005 0.00120 0.00005 0.00123 1.90798 A3 1.84541 0.00001 -0.00004 0.00130 0.00123 1.84663 A4 1.91453 0.00007 0.00105 0.00014 0.00118 1.91571 A5 1.90675 0.00005 0.00120 0.00005 0.00123 1.90798 A6 1.84541 0.00001 -0.00004 0.00130 0.00123 1.84663 A7 1.93049 -0.00002 0.00030 0.00002 0.00031 1.93081 A8 1.87751 -0.00002 0.00035 -0.00043 -0.00009 1.87742 A9 1.98658 0.00016 0.00096 0.00073 0.00170 1.98828 A10 1.90558 -0.00003 -0.00011 -0.00050 -0.00062 1.90497 A11 1.90386 -0.00010 -0.00041 -0.00016 -0.00059 1.90327 A12 1.85699 -0.00000 -0.00112 0.00030 -0.00083 1.85616 A13 1.93049 -0.00002 0.00030 0.00002 0.00031 1.93081 A14 1.87751 -0.00002 0.00035 -0.00043 -0.00009 1.87742 A15 1.98658 0.00016 0.00096 0.00073 0.00170 1.98828 A16 1.90558 -0.00003 -0.00011 -0.00050 -0.00062 1.90497 A17 1.90386 -0.00010 -0.00041 -0.00016 -0.00059 1.90327 A18 1.85699 -0.00000 -0.00112 0.00030 -0.00083 1.85616 A19 1.97599 -0.00003 0.00052 -0.00038 0.00014 1.97612 A20 1.89085 0.00003 -0.00023 0.00039 0.00015 1.89101 A21 1.90253 -0.00002 -0.00012 -0.00014 -0.00026 1.90227 A22 1.92542 -0.00003 0.00066 -0.00071 -0.00005 1.92537 A23 1.91063 0.00002 0.00014 -0.00001 0.00013 1.91077 A24 1.85429 0.00003 -0.00107 0.00095 -0.00013 1.85416 A25 1.97599 -0.00003 0.00052 -0.00038 0.00014 1.97612 A26 1.89085 0.00003 -0.00023 0.00039 0.00015 1.89101 A27 1.90253 -0.00002 -0.00012 -0.00014 -0.00026 1.90227 A28 1.92542 -0.00003 0.00066 -0.00071 -0.00005 1.92537 A29 1.91063 0.00002 0.00014 -0.00001 0.00013 1.91077 A30 1.85429 0.00003 -0.00107 0.00095 -0.00013 1.85416 D1 3.12232 -0.00011 -0.00393 -0.00832 -0.01226 3.11006 D2 1.04251 -0.00005 -0.00417 -0.00745 -0.01163 1.03087 D3 -1.01027 -0.00013 -0.00357 -0.00797 -0.01154 -1.02181 D4 -1.14551 -0.00003 -0.00278 -0.00665 -0.00943 -1.15494 D5 3.05787 0.00003 -0.00302 -0.00579 -0.00880 3.04906 D6 1.00509 -0.00005 -0.00242 -0.00631 -0.00871 0.99638 D7 3.12232 -0.00011 -0.00393 -0.00832 -0.01226 3.11006 D8 1.04251 -0.00005 -0.00417 -0.00745 -0.01163 1.03087 D9 -1.01027 -0.00013 -0.00357 -0.00797 -0.01154 -1.02181 D10 -1.14551 -0.00003 -0.00278 -0.00665 -0.00943 -1.15494 D11 3.05787 0.00003 -0.00302 -0.00579 -0.00880 3.04906 D12 1.00509 -0.00005 -0.00242 -0.00631 -0.00871 0.99638 D13 -3.10818 0.00007 -0.00096 0.00161 0.00065 -3.10753 D14 -0.96669 0.00004 0.00006 0.00073 0.00078 -0.96591 D15 1.04400 0.00007 -0.00140 0.00198 0.00058 1.04457 D16 -1.04542 0.00002 -0.00043 0.00079 0.00035 -1.04507 D17 1.09606 -0.00001 0.00059 -0.00010 0.00048 1.09655 D18 3.10675 0.00002 -0.00087 0.00115 0.00028 3.10703 D19 0.97722 -0.00005 -0.00210 0.00078 -0.00131 0.97591 D20 3.11871 -0.00009 -0.00109 -0.00010 -0.00118 3.11753 D21 -1.15379 -0.00005 -0.00255 0.00115 -0.00139 -1.15518 D22 -3.10818 0.00007 -0.00096 0.00161 0.00065 -3.10753 D23 -0.96669 0.00004 0.00006 0.00073 0.00078 -0.96591 D24 1.04400 0.00007 -0.00140 0.00198 0.00058 1.04457 D25 -1.04542 0.00002 -0.00043 0.00079 0.00035 -1.04507 D26 1.09606 -0.00001 0.00059 -0.00010 0.00048 1.09655 D27 3.10675 0.00002 -0.00087 0.00115 0.00028 3.10703 D28 0.97722 -0.00005 -0.00210 0.00078 -0.00131 0.97591 D29 3.11871 -0.00009 -0.00109 -0.00010 -0.00118 3.11753 D30 -1.15379 -0.00005 -0.00255 0.00115 -0.00139 -1.15518 D31 -3.13407 0.00001 0.00004 -0.00173 -0.00169 -3.13576 D32 1.02692 0.00001 -0.00049 -0.00145 -0.00194 1.02498 D33 -1.00759 -0.00001 0.00034 -0.00217 -0.00183 -1.00942 D34 1.02692 0.00001 -0.00049 -0.00145 -0.00194 1.02498 D35 -1.09527 0.00001 -0.00103 -0.00116 -0.00219 -1.09747 D36 -3.12979 -0.00001 -0.00020 -0.00189 -0.00208 -3.13187 D37 -1.00759 -0.00001 0.00034 -0.00217 -0.00183 -1.00942 D38 -3.12979 -0.00001 -0.00020 -0.00189 -0.00208 -3.13187 D39 1.11889 -0.00004 0.00064 -0.00262 -0.00198 1.11691 Item Value Threshold Converged? Maximum Force 0.000182 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.023458 0.010000 NO RMS Displacement 0.004652 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.271534 0.000000 3 C 5.021981 1.467835 0.000000 4 C 1.467835 5.021981 3.925392 0.000000 5 C 2.465234 3.842727 2.556939 1.529911 0.000000 6 C 3.842727 2.465234 1.529911 2.556939 1.532435 7 H 1.019039 7.057393 5.889696 2.050481 3.353158 8 H 1.019990 6.485766 5.176914 2.045859 2.712670 9 H 7.057393 1.019039 2.050481 5.889696 4.595430 10 H 6.485766 1.019990 2.045859 5.176914 4.136502 11 H 5.145091 2.081501 1.097857 4.219180 2.795398 12 H 5.125692 2.167272 1.106831 4.197074 2.766505 13 H 2.081501 5.145091 4.219180 1.097857 2.155852 14 H 2.167272 5.125692 4.197074 1.106831 2.161261 15 H 2.658756 4.147553 2.805012 2.145409 1.097695 16 H 2.705685 4.150423 2.786654 2.156488 1.101391 17 H 4.147553 2.658756 2.145409 2.805012 2.172863 18 H 4.150423 2.705685 2.156488 2.786654 2.164960 6 7 8 9 10 6 C 0.000000 7 H 4.595430 0.000000 8 H 4.136502 1.626343 0.000000 9 H 3.353158 7.896545 7.215727 0.000000 10 H 2.712670 7.215727 6.625505 1.626343 0.000000 11 H 2.155852 6.053701 5.377245 2.361976 2.931483 12 H 2.161261 6.044663 5.060656 2.458371 2.443897 13 H 2.795398 2.361976 2.931483 6.053701 5.377245 14 H 2.766505 2.458371 2.443897 6.044663 5.060656 15 H 2.172863 3.592392 3.025482 4.773776 4.666482 16 H 2.164960 3.645204 2.523229 4.782455 4.331769 17 H 1.097695 4.773776 4.666482 3.592392 3.025482 18 H 1.101391 4.782455 4.331769 3.645204 2.523229 11 12 13 14 15 11 H 0.000000 12 H 1.764795 0.000000 13 H 4.404215 4.736426 0.000000 14 H 4.736426 4.388360 1.764795 0.000000 15 H 2.595474 3.099104 2.484299 3.059790 0.000000 16 H 3.127146 2.538508 3.061790 2.521902 1.758986 17 H 2.484299 3.059790 2.595474 3.099104 2.533507 18 H 3.061790 2.521902 3.127146 2.538508 3.078579 16 17 18 16 H 0.000000 17 H 3.078579 0.000000 18 H 2.519929 1.758986 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.439720 -3.104784 -0.061211 2 7 0 0.439720 3.104784 -0.061211 3 6 0 -0.421308 1.916944 -0.014229 4 6 0 0.421308 -1.916944 -0.014229 5 6 0 -0.421308 -0.639991 -0.018328 6 6 0 0.421308 0.639991 -0.018328 7 1 0 0.134841 -3.945969 -0.088163 8 1 0 -0.979532 -3.164625 0.802155 9 1 0 -0.134841 3.945969 -0.088163 10 1 0 0.979532 3.164625 0.802155 11 1 0 -1.056228 1.932268 -0.909736 12 1 0 -1.107534 1.894147 0.853902 13 1 0 1.056228 -1.932268 -0.909736 14 1 0 1.107534 -1.894147 0.853902 15 1 0 -1.079353 -0.663070 -0.896610 16 1 0 -1.082812 -0.644227 0.862272 17 1 0 1.079353 0.663070 -0.896610 18 1 0 1.082812 0.644227 0.862272 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0480071 1.1350932 1.0953571 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.2529401403 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) = -269.136797728 A.U. after 9 cycles Convg = 0.4320D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000311722 RMS 0.000058248 Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.73D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00221 0.00230 0.00235 0.00362 0.00834 Eigenvalues --- 0.03360 0.03369 0.04221 0.04417 0.04515 Eigenvalues --- 0.04712 0.04733 0.04754 0.05513 0.05565 Eigenvalues --- 0.08379 0.08541 0.09074 0.10054 0.12249 Eigenvalues --- 0.12319 0.12669 0.12950 0.16000 0.16000 Eigenvalues --- 0.16062 0.16227 0.21879 0.21906 0.21957 Eigenvalues --- 0.22453 0.28189 0.28530 0.29346 0.34312 Eigenvalues --- 0.34341 0.34367 0.34395 0.34498 0.34547 Eigenvalues --- 0.34555 0.34655 0.36366 0.40425 0.43921 Eigenvalues --- 0.43982 0.44065 0.440861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.50843 -0.51182 -0.04286 0.04021 0.00604 Cosine: 0.958 > 0.500 Length: 1.141 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00316598 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77381 0.00031 -0.00013 0.00049 0.00036 2.77417 R2 1.92570 -0.00003 -0.00016 -0.00004 -0.00019 1.92551 R3 1.92750 -0.00005 -0.00021 -0.00004 -0.00025 1.92726 R4 2.77381 0.00031 -0.00013 0.00049 0.00036 2.77417 R5 1.92570 -0.00003 -0.00016 -0.00004 -0.00019 1.92551 R6 1.92750 -0.00005 -0.00021 -0.00004 -0.00025 1.92726 R7 2.89111 0.00006 0.00018 0.00026 0.00043 2.89155 R8 2.07465 -0.00004 -0.00019 0.00006 -0.00013 2.07452 R9 2.09161 -0.00006 -0.00007 -0.00004 -0.00010 2.09150 R10 2.89111 0.00006 0.00018 0.00026 0.00043 2.89155 R11 2.07465 -0.00004 -0.00019 0.00006 -0.00013 2.07452 R12 2.09161 -0.00006 -0.00007 -0.00004 -0.00010 2.09150 R13 2.89588 0.00014 -0.00016 0.00051 0.00036 2.89624 R14 2.07434 -0.00004 0.00002 -0.00011 -0.00009 2.07425 R15 2.08133 -0.00005 -0.00020 0.00004 -0.00016 2.08117 R16 2.07434 -0.00004 0.00002 -0.00011 -0.00009 2.07425 R17 2.08133 -0.00005 -0.00020 0.00004 -0.00016 2.08117 A1 1.91571 -0.00000 0.00040 -0.00009 0.00031 1.91602 A2 1.90798 0.00005 0.00047 0.00041 0.00088 1.90886 A3 1.84663 -0.00001 0.00068 -0.00024 0.00045 1.84708 A4 1.91571 -0.00000 0.00040 -0.00009 0.00031 1.91602 A5 1.90798 0.00005 0.00047 0.00041 0.00088 1.90886 A6 1.84663 -0.00001 0.00068 -0.00024 0.00045 1.84708 A7 1.93081 0.00001 0.00013 -0.00000 0.00013 1.93093 A8 1.87742 -0.00000 0.00018 -0.00009 0.00009 1.87751 A9 1.98828 0.00003 0.00070 -0.00034 0.00036 1.98864 A10 1.90497 -0.00002 -0.00058 0.00035 -0.00022 1.90474 A11 1.90327 -0.00004 -0.00045 -0.00012 -0.00057 1.90270 A12 1.85616 0.00003 -0.00005 0.00025 0.00020 1.85636 A13 1.93081 0.00001 0.00013 -0.00000 0.00013 1.93093 A14 1.87742 -0.00000 0.00018 -0.00009 0.00009 1.87751 A15 1.98828 0.00003 0.00070 -0.00034 0.00036 1.98864 A16 1.90497 -0.00002 -0.00058 0.00035 -0.00022 1.90474 A17 1.90327 -0.00004 -0.00045 -0.00012 -0.00057 1.90270 A18 1.85616 0.00003 -0.00005 0.00025 0.00020 1.85636 A19 1.97612 -0.00005 -0.00001 -0.00036 -0.00037 1.97575 A20 1.89101 0.00000 0.00005 -0.00029 -0.00024 1.89077 A21 1.90227 0.00000 -0.00033 0.00026 -0.00007 1.90220 A22 1.92537 0.00001 -0.00021 0.00015 -0.00006 1.92531 A23 1.91077 0.00002 0.00013 0.00016 0.00030 1.91106 A24 1.85416 0.00002 0.00039 0.00010 0.00049 1.85465 A25 1.97612 -0.00005 -0.00001 -0.00036 -0.00037 1.97575 A26 1.89101 0.00000 0.00005 -0.00029 -0.00024 1.89077 A27 1.90227 0.00000 -0.00033 0.00026 -0.00007 1.90220 A28 1.92537 0.00001 -0.00021 0.00015 -0.00006 1.92531 A29 1.91077 0.00002 0.00013 0.00016 0.00030 1.91106 A30 1.85416 0.00002 0.00039 0.00010 0.00049 1.85465 D1 3.11006 -0.00003 -0.00528 -0.00298 -0.00826 3.10180 D2 1.03087 -0.00001 -0.00477 -0.00335 -0.00812 1.02276 D3 -1.02181 -0.00006 -0.00525 -0.00340 -0.00864 -1.03045 D4 -1.15494 -0.00002 -0.00396 -0.00308 -0.00704 -1.16198 D5 3.04906 0.00000 -0.00345 -0.00345 -0.00690 3.04216 D6 0.99638 -0.00005 -0.00392 -0.00350 -0.00743 0.98895 D7 3.11006 -0.00003 -0.00528 -0.00298 -0.00826 3.10180 D8 1.03087 -0.00001 -0.00477 -0.00335 -0.00812 1.02276 D9 -1.02181 -0.00006 -0.00525 -0.00340 -0.00864 -1.03045 D10 -1.15494 -0.00002 -0.00396 -0.00308 -0.00704 -1.16198 D11 3.04906 0.00000 -0.00345 -0.00345 -0.00690 3.04216 D12 0.99638 -0.00005 -0.00392 -0.00350 -0.00743 0.98895 D13 -3.10753 0.00001 0.00098 -0.00268 -0.00170 -3.10922 D14 -0.96591 -0.00001 0.00074 -0.00294 -0.00219 -0.96810 D15 1.04457 0.00001 0.00106 -0.00284 -0.00178 1.04280 D16 -1.04507 0.00000 0.00093 -0.00257 -0.00164 -1.04671 D17 1.09655 -0.00002 0.00069 -0.00283 -0.00214 1.09441 D18 3.10703 0.00001 0.00101 -0.00273 -0.00172 3.10531 D19 0.97591 -0.00000 0.00032 -0.00215 -0.00184 0.97407 D20 3.11753 -0.00002 0.00008 -0.00241 -0.00234 3.11519 D21 -1.15518 0.00000 0.00040 -0.00231 -0.00192 -1.15709 D22 -3.10753 0.00001 0.00098 -0.00268 -0.00170 -3.10922 D23 -0.96591 -0.00001 0.00074 -0.00294 -0.00219 -0.96810 D24 1.04457 0.00001 0.00106 -0.00284 -0.00178 1.04280 D25 -1.04507 0.00000 0.00093 -0.00257 -0.00164 -1.04671 D26 1.09655 -0.00002 0.00069 -0.00283 -0.00214 1.09441 D27 3.10703 0.00001 0.00101 -0.00273 -0.00172 3.10531 D28 0.97591 -0.00000 0.00032 -0.00215 -0.00184 0.97407 D29 3.11753 -0.00002 0.00008 -0.00241 -0.00234 3.11519 D30 -1.15518 0.00000 0.00040 -0.00231 -0.00192 -1.15709 D31 -3.13576 -0.00001 -0.00147 0.00127 -0.00020 -3.13596 D32 1.02498 0.00002 -0.00137 0.00179 0.00042 1.02540 D33 -1.00942 -0.00002 -0.00180 0.00148 -0.00032 -1.00975 D34 1.02498 0.00002 -0.00137 0.00179 0.00042 1.02540 D35 -1.09747 0.00004 -0.00127 0.00230 0.00103 -1.09644 D36 -3.13187 0.00000 -0.00171 0.00200 0.00029 -3.13158 D37 -1.00942 -0.00002 -0.00180 0.00148 -0.00032 -1.00975 D38 -3.13187 0.00000 -0.00171 0.00200 0.00029 -3.13158 D39 1.11691 -0.00004 -0.00214 0.00169 -0.00045 1.11646 Item Value Threshold Converged? Maximum Force 0.000312 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.010907 0.010000 NO RMS Displacement 0.003166 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.272413 0.000000 3 C 5.022492 1.468027 0.000000 4 C 1.468027 5.022492 3.925546 0.000000 5 C 2.465689 3.843142 2.556976 1.530140 0.000000 6 C 3.843142 2.465689 1.530140 2.556976 1.532625 7 H 1.018936 7.058041 5.889995 2.050789 3.353501 8 H 1.019860 6.489409 5.181390 2.046543 2.717030 9 H 7.058041 1.018936 2.050789 5.889995 4.595661 10 H 6.489409 1.019860 2.046543 5.181390 4.139500 11 H 5.146473 2.081687 1.097790 4.219472 2.795849 12 H 5.124359 2.167645 1.106776 4.196107 2.765075 13 H 2.081687 5.146473 4.219472 1.097790 2.155841 14 H 2.167645 5.124359 4.196107 1.106776 2.160999 15 H 2.659951 4.148332 2.805043 2.145396 1.097647 16 H 2.705231 4.150515 2.786946 2.156575 1.101307 17 H 4.148332 2.659951 2.145396 2.805043 2.172951 18 H 4.150515 2.705231 2.156575 2.786946 2.165282 6 7 8 9 10 6 C 0.000000 7 H 4.595661 0.000000 8 H 4.139500 1.626432 0.000000 9 H 3.353501 7.896853 7.220771 0.000000 10 H 2.717030 7.220771 6.630069 1.626432 0.000000 11 H 2.155841 6.053463 5.383946 2.359451 2.931688 12 H 2.160999 6.044434 5.063642 2.461941 2.442544 13 H 2.795849 2.359451 2.931688 6.053463 5.383946 14 H 2.765075 2.461941 2.442544 6.044434 5.063642 15 H 2.172951 3.591218 3.032418 4.772936 4.669285 16 H 2.165282 3.646718 2.527425 4.783975 4.332789 17 H 1.097647 4.772936 4.669285 3.591218 3.032418 18 H 1.101307 4.783975 4.332789 3.646718 2.527425 11 12 13 14 15 11 H 0.000000 12 H 1.764829 0.000000 13 H 4.403853 4.735618 0.000000 14 H 4.735618 4.387142 1.764829 0.000000 15 H 2.596027 3.097454 2.483225 3.059424 0.000000 16 H 3.128353 2.537321 3.061652 2.522252 1.759207 17 H 2.483225 3.059424 2.596027 3.097454 2.533146 18 H 3.061652 2.522252 3.128353 2.537321 3.078728 16 17 18 16 H 0.000000 17 H 3.078728 0.000000 18 H 2.520344 1.759207 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.439369 -3.105277 -0.059481 2 7 0 0.439369 3.105277 -0.059481 3 6 0 -0.421485 1.916984 -0.014833 4 6 0 0.421485 -1.916984 -0.014833 5 6 0 -0.421485 -0.639989 -0.018796 6 6 0 0.421485 0.639989 -0.018796 7 1 0 0.135086 -3.946115 -0.094462 8 1 0 -0.973250 -3.168949 0.807139 9 1 0 -0.135086 3.946115 -0.094462 10 1 0 0.973250 3.168949 0.807139 11 1 0 -1.054974 1.932747 -0.911262 12 1 0 -1.108842 1.892676 0.852289 13 1 0 1.054974 -1.932747 -0.911262 14 1 0 1.108842 -1.892676 0.852289 15 1 0 -1.079104 -0.663131 -0.897335 16 1 0 -1.082894 -0.644495 0.861769 17 1 0 1.079104 0.663131 -0.897335 18 1 0 1.082894 0.644495 0.861769 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0498438 1.1347185 1.0950866 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.2282926987 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) SCF Done: E(RB+HF-LYP) = -269.136799809 A.U. after 8 cycles Convg = 0.2114D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000122169 RMS 0.000025191 Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.82D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00224 0.00230 0.00248 0.00282 0.00834 Eigenvalues --- 0.03363 0.03368 0.04221 0.04392 0.04506 Eigenvalues --- 0.04660 0.04713 0.04797 0.05478 0.05514 Eigenvalues --- 0.08374 0.08560 0.09073 0.10709 0.12245 Eigenvalues --- 0.12358 0.12669 0.13027 0.16000 0.16000 Eigenvalues --- 0.16065 0.16540 0.21875 0.21880 0.21906 Eigenvalues --- 0.22462 0.27312 0.28189 0.29377 0.33040 Eigenvalues --- 0.34312 0.34347 0.34367 0.34433 0.34547 Eigenvalues --- 0.34555 0.34698 0.36366 0.36738 0.43921 Eigenvalues --- 0.44010 0.44086 0.444541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.18819 -0.08242 -0.15730 0.04015 0.00661 DIIS coeff's: 0.00477 Cosine: 0.802 > 0.500 Length: 1.314 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00138304 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77417 0.00012 0.00030 0.00016 0.00046 2.77463 R2 1.92551 0.00002 -0.00005 0.00008 0.00003 1.92554 R3 1.92726 0.00001 -0.00008 0.00008 -0.00000 1.92725 R4 2.77417 0.00012 0.00030 0.00016 0.00046 2.77463 R5 1.92551 0.00002 -0.00005 0.00008 0.00003 1.92554 R6 1.92726 0.00001 -0.00008 0.00008 -0.00000 1.92725 R7 2.89155 -0.00000 0.00026 -0.00019 0.00007 2.89161 R8 2.07452 -0.00002 -0.00014 0.00003 -0.00011 2.07441 R9 2.09150 -0.00004 -0.00018 0.00002 -0.00017 2.09134 R10 2.89155 -0.00000 0.00026 -0.00019 0.00007 2.89161 R11 2.07452 -0.00002 -0.00014 0.00003 -0.00011 2.07441 R12 2.09150 -0.00004 -0.00018 0.00002 -0.00017 2.09134 R13 2.89624 0.00005 0.00018 0.00013 0.00031 2.89655 R14 2.07425 -0.00002 -0.00005 -0.00003 -0.00008 2.07417 R15 2.08117 -0.00002 -0.00015 0.00003 -0.00012 2.08105 R16 2.07425 -0.00002 -0.00005 -0.00003 -0.00008 2.07417 R17 2.08117 -0.00002 -0.00015 0.00003 -0.00012 2.08105 A1 1.91602 -0.00003 -0.00014 -0.00018 -0.00031 1.91571 A2 1.90886 -0.00003 -0.00008 -0.00013 -0.00020 1.90866 A3 1.84708 0.00001 0.00022 -0.00031 -0.00009 1.84699 A4 1.91602 -0.00003 -0.00014 -0.00018 -0.00031 1.91571 A5 1.90886 -0.00003 -0.00008 -0.00013 -0.00020 1.90866 A6 1.84708 0.00001 0.00022 -0.00031 -0.00009 1.84699 A7 1.93093 -0.00001 -0.00005 -0.00003 -0.00007 1.93086 A8 1.87751 -0.00002 -0.00011 -0.00017 -0.00028 1.87723 A9 1.98864 -0.00002 -0.00002 -0.00014 -0.00017 1.98847 A10 1.90474 0.00001 -0.00008 0.00010 0.00002 1.90477 A11 1.90270 0.00002 -0.00004 0.00020 0.00016 1.90286 A12 1.85636 0.00001 0.00030 0.00005 0.00035 1.85671 A13 1.93093 -0.00001 -0.00005 -0.00003 -0.00007 1.93086 A14 1.87751 -0.00002 -0.00011 -0.00017 -0.00028 1.87723 A15 1.98864 -0.00002 -0.00002 -0.00014 -0.00017 1.98847 A16 1.90474 0.00001 -0.00008 0.00010 0.00002 1.90477 A17 1.90270 0.00002 -0.00004 0.00020 0.00016 1.90286 A18 1.85636 0.00001 0.00030 0.00005 0.00035 1.85671 A19 1.97575 -0.00003 -0.00022 -0.00002 -0.00025 1.97551 A20 1.89077 0.00001 0.00004 0.00002 0.00006 1.89083 A21 1.90220 0.00001 0.00000 -0.00002 -0.00002 1.90219 A22 1.92531 0.00000 -0.00022 0.00016 -0.00006 1.92524 A23 1.91106 0.00001 0.00002 0.00003 0.00006 1.91112 A24 1.85465 0.00000 0.00042 -0.00018 0.00024 1.85489 A25 1.97575 -0.00003 -0.00022 -0.00002 -0.00025 1.97551 A26 1.89077 0.00001 0.00004 0.00002 0.00006 1.89083 A27 1.90220 0.00001 0.00000 -0.00002 -0.00002 1.90219 A28 1.92531 0.00000 -0.00022 0.00016 -0.00006 1.92524 A29 1.91106 0.00001 0.00002 0.00003 0.00006 1.91112 A30 1.85465 0.00000 0.00042 -0.00018 0.00024 1.85489 D1 3.10180 -0.00000 -0.00159 -0.00082 -0.00241 3.09940 D2 1.02276 0.00000 -0.00140 -0.00082 -0.00222 1.02054 D3 -1.03045 0.00001 -0.00169 -0.00068 -0.00237 -1.03282 D4 -1.16198 -0.00002 -0.00144 -0.00136 -0.00280 -1.16478 D5 3.04216 -0.00002 -0.00125 -0.00137 -0.00262 3.03955 D6 0.98895 -0.00002 -0.00153 -0.00123 -0.00277 0.98619 D7 3.10180 -0.00000 -0.00159 -0.00082 -0.00241 3.09940 D8 1.02276 0.00000 -0.00140 -0.00082 -0.00222 1.02054 D9 -1.03045 0.00001 -0.00169 -0.00068 -0.00237 -1.03282 D10 -1.16198 -0.00002 -0.00144 -0.00136 -0.00280 -1.16478 D11 3.04216 -0.00002 -0.00125 -0.00137 -0.00262 3.03955 D12 0.98895 -0.00002 -0.00153 -0.00123 -0.00277 0.98619 D13 -3.10922 0.00001 0.00007 0.00080 0.00088 -3.10834 D14 -0.96810 -0.00000 -0.00033 0.00101 0.00068 -0.96742 D15 1.04280 0.00001 0.00019 0.00079 0.00098 1.04378 D16 -1.04671 -0.00001 -0.00014 0.00064 0.00051 -1.04621 D17 1.09441 -0.00002 -0.00054 0.00084 0.00030 1.09471 D18 3.10531 -0.00001 -0.00002 0.00063 0.00061 3.10592 D19 0.97407 0.00002 0.00017 0.00087 0.00103 0.97510 D20 3.11519 0.00001 -0.00024 0.00107 0.00083 3.11602 D21 -1.15709 0.00002 0.00028 0.00085 0.00113 -1.15596 D22 -3.10922 0.00001 0.00007 0.00080 0.00088 -3.10834 D23 -0.96810 -0.00000 -0.00033 0.00101 0.00068 -0.96742 D24 1.04280 0.00001 0.00019 0.00079 0.00098 1.04378 D25 -1.04671 -0.00001 -0.00014 0.00064 0.00051 -1.04621 D26 1.09441 -0.00002 -0.00054 0.00084 0.00030 1.09471 D27 3.10531 -0.00001 -0.00002 0.00063 0.00061 3.10592 D28 0.97407 0.00002 0.00017 0.00087 0.00103 0.97510 D29 3.11519 0.00001 -0.00024 0.00107 0.00083 3.11602 D30 -1.15709 0.00002 0.00028 0.00085 0.00113 -1.15596 D31 -3.13596 0.00000 -0.00022 -0.00044 -0.00066 -3.13662 D32 1.02540 0.00000 0.00004 -0.00056 -0.00052 1.02488 D33 -1.00975 -0.00000 -0.00035 -0.00045 -0.00081 -1.01055 D34 1.02540 0.00000 0.00004 -0.00056 -0.00052 1.02488 D35 -1.09644 0.00000 0.00030 -0.00069 -0.00038 -1.09682 D36 -3.13158 -0.00000 -0.00009 -0.00058 -0.00067 -3.13225 D37 -1.00975 -0.00000 -0.00035 -0.00045 -0.00081 -1.01055 D38 -3.13158 -0.00000 -0.00009 -0.00058 -0.00067 -3.13225 D39 1.11646 -0.00001 -0.00049 -0.00047 -0.00095 1.11551 Item Value Threshold Converged? Maximum Force 0.000122 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.006504 0.010000 YES RMS Displacement 0.001383 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.468 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0189 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0199 -DE/DX = 0.0 ! ! R4 R(2,3) 1.468 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0189 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0199 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5301 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R9 R(3,12) 1.1068 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0978 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1068 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5326 -DE/DX = 0.0001 ! ! R14 R(5,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(5,16) 1.1013 -DE/DX = 0.0 ! ! R16 R(6,17) 1.0976 -DE/DX = 0.0 ! ! R17 R(6,18) 1.1013 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.78 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.3698 -DE/DX = 0.0 ! ! A3 A(7,1,8) 105.83 -DE/DX = 0.0 ! ! A4 A(3,2,9) 109.78 -DE/DX = 0.0 ! ! A5 A(3,2,10) 109.3698 -DE/DX = 0.0 ! ! A6 A(9,2,10) 105.83 -DE/DX = 0.0 ! ! A7 A(2,3,6) 110.6343 -DE/DX = 0.0 ! ! A8 A(2,3,11) 107.5736 -DE/DX = 0.0 ! ! A9 A(2,3,12) 113.9405 -DE/DX = 0.0 ! ! A10 A(6,3,11) 109.1338 -DE/DX = 0.0 ! ! A11 A(6,3,12) 109.0164 -DE/DX = 0.0 ! ! A12 A(11,3,12) 106.3615 -DE/DX = 0.0 ! ! A13 A(1,4,5) 110.6343 -DE/DX = 0.0 ! ! A14 A(1,4,13) 107.5736 -DE/DX = 0.0 ! ! A15 A(1,4,14) 113.9405 -DE/DX = 0.0 ! ! A16 A(5,4,13) 109.1338 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.0164 -DE/DX = 0.0 ! ! A18 A(13,4,14) 106.3615 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.2022 -DE/DX = 0.0 ! ! A20 A(4,5,15) 108.3329 -DE/DX = 0.0 ! ! A21 A(4,5,16) 108.9882 -DE/DX = 0.0 ! ! A22 A(6,5,15) 110.312 -DE/DX = 0.0 ! ! A23 A(6,5,16) 109.4959 -DE/DX = 0.0 ! ! A24 A(15,5,16) 106.2639 -DE/DX = 0.0 ! ! A25 A(3,6,5) 113.2022 -DE/DX = 0.0 ! ! A26 A(3,6,17) 108.3329 -DE/DX = 0.0 ! ! A27 A(3,6,18) 108.9882 -DE/DX = 0.0 ! ! A28 A(5,6,17) 110.312 -DE/DX = 0.0 ! ! A29 A(5,6,18) 109.4959 -DE/DX = 0.0 ! ! A30 A(17,6,18) 106.2639 -DE/DX = 0.0 ! ! D1 D(7,1,4,5) 177.7203 -DE/DX = 0.0 ! ! D2 D(7,1,4,13) 58.5996 -DE/DX = 0.0 ! ! D3 D(7,1,4,14) -59.0405 -DE/DX = 0.0 ! ! D4 D(8,1,4,5) -66.5763 -DE/DX = 0.0 ! ! D5 D(8,1,4,13) 174.303 -DE/DX = 0.0 ! ! D6 D(8,1,4,14) 56.6629 -DE/DX = 0.0 ! ! D7 D(9,2,3,6) 177.7203 -DE/DX = 0.0 ! ! D8 D(9,2,3,11) 58.5996 -DE/DX = 0.0 ! ! D9 D(9,2,3,12) -59.0405 -DE/DX = 0.0 ! ! D10 D(10,2,3,6) -66.5763 -DE/DX = 0.0 ! ! D11 D(10,2,3,11) 174.303 -DE/DX = 0.0 ! ! D12 D(10,2,3,12) 56.6629 -DE/DX = 0.0 ! ! D13 D(2,3,6,5) -178.1453 -DE/DX = 0.0 ! ! D14 D(2,3,6,17) -55.4681 -DE/DX = 0.0 ! ! D15 D(2,3,6,18) 59.7479 -DE/DX = 0.0 ! ! D16 D(11,3,6,5) -59.9722 -DE/DX = 0.0 ! ! D17 D(11,3,6,17) 62.7051 -DE/DX = 0.0 ! ! D18 D(11,3,6,18) 177.921 -DE/DX = 0.0 ! ! D19 D(12,3,6,5) 55.8101 -DE/DX = 0.0 ! ! D20 D(12,3,6,17) 178.4874 -DE/DX = 0.0 ! ! D21 D(12,3,6,18) -66.2966 -DE/DX = 0.0 ! ! D22 D(1,4,5,6) -178.1453 -DE/DX = 0.0 ! ! D23 D(1,4,5,15) -55.4681 -DE/DX = 0.0 ! ! D24 D(1,4,5,16) 59.7479 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -59.9722 -DE/DX = 0.0 ! ! D26 D(13,4,5,15) 62.7051 -DE/DX = 0.0 ! ! D27 D(13,4,5,16) 177.921 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 55.8101 -DE/DX = 0.0 ! ! D29 D(14,4,5,15) 178.4874 -DE/DX = 0.0 ! ! D30 D(14,4,5,16) -66.2966 -DE/DX = 0.0 ! ! D31 D(4,5,6,3) -179.6771 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) 58.7509 -DE/DX = 0.0 ! ! D33 D(4,5,6,18) -57.8543 -DE/DX = 0.0 ! ! D34 D(15,5,6,3) 58.7509 -DE/DX = 0.0 ! ! D35 D(15,5,6,17) -62.8211 -DE/DX = 0.0 ! ! D36 D(15,5,6,18) -179.4263 -DE/DX = 0.0 ! ! D37 D(16,5,6,3) -57.8543 -DE/DX = 0.0 ! ! D38 D(16,5,6,17) -179.4263 -DE/DX = 0.0 ! ! D39 D(16,5,6,18) 63.9684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.272413 0.000000 3 C 5.022492 1.468027 0.000000 4 C 1.468027 5.022492 3.925546 0.000000 5 C 2.465689 3.843142 2.556976 1.530140 0.000000 6 C 3.843142 2.465689 1.530140 2.556976 1.532625 7 H 1.018936 7.058041 5.889995 2.050789 3.353501 8 H 1.019860 6.489409 5.181390 2.046543 2.717030 9 H 7.058041 1.018936 2.050789 5.889995 4.595661 10 H 6.489409 1.019860 2.046543 5.181390 4.139500 11 H 5.146473 2.081687 1.097790 4.219472 2.795849 12 H 5.124359 2.167645 1.106776 4.196107 2.765075 13 H 2.081687 5.146473 4.219472 1.097790 2.155841 14 H 2.167645 5.124359 4.196107 1.106776 2.160999 15 H 2.659951 4.148332 2.805043 2.145396 1.097647 16 H 2.705231 4.150515 2.786946 2.156575 1.101307 17 H 4.148332 2.659951 2.145396 2.805043 2.172951 18 H 4.150515 2.705231 2.156575 2.786946 2.165282 6 7 8 9 10 6 C 0.000000 7 H 4.595661 0.000000 8 H 4.139500 1.626432 0.000000 9 H 3.353501 7.896853 7.220771 0.000000 10 H 2.717030 7.220771 6.630069 1.626432 0.000000 11 H 2.155841 6.053463 5.383946 2.359451 2.931688 12 H 2.160999 6.044434 5.063642 2.461941 2.442544 13 H 2.795849 2.359451 2.931688 6.053463 5.383946 14 H 2.765075 2.461941 2.442544 6.044434 5.063642 15 H 2.172951 3.591218 3.032418 4.772936 4.669285 16 H 2.165282 3.646718 2.527425 4.783975 4.332789 17 H 1.097647 4.772936 4.669285 3.591218 3.032418 18 H 1.101307 4.783975 4.332789 3.646718 2.527425 11 12 13 14 15 11 H 0.000000 12 H 1.764829 0.000000 13 H 4.403853 4.735618 0.000000 14 H 4.735618 4.387142 1.764829 0.000000 15 H 2.596027 3.097454 2.483225 3.059424 0.000000 16 H 3.128353 2.537321 3.061652 2.522252 1.759207 17 H 2.483225 3.059424 2.596027 3.097454 2.533146 18 H 3.061652 2.522252 3.128353 2.537321 3.078728 16 17 18 16 H 0.000000 17 H 3.078728 0.000000 18 H 2.520344 1.759207 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.439369 -3.105277 -0.059481 2 7 0 0.439369 3.105277 -0.059481 3 6 0 -0.421485 1.916984 -0.014833 4 6 0 0.421485 -1.916984 -0.014833 5 6 0 -0.421485 -0.639989 -0.018796 6 6 0 0.421485 0.639989 -0.018796 7 1 0 0.135086 -3.946115 -0.094462 8 1 0 -0.973250 -3.168949 0.807139 9 1 0 -0.135086 3.946115 -0.094462 10 1 0 0.973250 3.168949 0.807139 11 1 0 -1.054974 1.932747 -0.911262 12 1 0 -1.108842 1.892676 0.852289 13 1 0 1.054974 -1.932747 -0.911262 14 1 0 1.108842 -1.892676 0.852289 15 1 0 -1.079104 -0.663131 -0.897335 16 1 0 -1.082894 -0.644495 0.861769 17 1 0 1.079104 0.663131 -0.897335 18 1 0 1.082894 0.644495 0.861769 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0498438 1.1347185 1.0950866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30680 -14.30680 -10.20112 -10.20111 -10.17412 Alpha occ. eigenvalues -- -10.17391 -0.87477 -0.87109 -0.76887 -0.68339 Alpha occ. eigenvalues -- -0.60133 -0.57610 -0.48769 -0.47447 -0.46750 Alpha occ. eigenvalues -- -0.43375 -0.42417 -0.41003 -0.36472 -0.35396 Alpha occ. eigenvalues -- -0.33771 -0.32285 -0.32198 -0.22963 -0.22784 Alpha virt. eigenvalues -- 0.08434 0.08477 0.11025 0.12586 0.12904 Alpha virt. eigenvalues -- 0.15574 0.16407 0.17463 0.19183 0.19589 Alpha virt. eigenvalues -- 0.20757 0.20864 0.23288 0.23299 0.25967 Alpha virt. eigenvalues -- 0.28437 0.31351 0.50787 0.53187 0.54849 Alpha virt. eigenvalues -- 0.57224 0.60072 0.60594 0.66046 0.67687 Alpha virt. eigenvalues -- 0.68628 0.73510 0.73586 0.74238 0.74591 Alpha virt. eigenvalues -- 0.78766 0.81652 0.82655 0.84064 0.88467 Alpha virt. eigenvalues -- 0.89638 0.91402 0.91849 0.92878 0.94226 Alpha virt. eigenvalues -- 0.94453 0.96461 0.97149 0.97816 1.00964 Alpha virt. eigenvalues -- 1.02077 1.10956 1.11275 1.32303 1.32888 Alpha virt. eigenvalues -- 1.44133 1.45410 1.45846 1.52043 1.56103 Alpha virt. eigenvalues -- 1.64280 1.73587 1.83899 1.84283 1.87385 Alpha virt. eigenvalues -- 1.90804 1.91805 1.93826 1.97517 1.99972 Alpha virt. eigenvalues -- 2.01770 2.09603 2.09859 2.16979 2.19562 Alpha virt. eigenvalues -- 2.25058 2.27648 2.34261 2.38001 2.42288 Alpha virt. eigenvalues -- 2.43571 2.48382 2.52273 2.60268 2.60450 Alpha virt. eigenvalues -- 2.70093 2.81210 2.84784 3.77734 3.79332 Alpha virt. eigenvalues -- 4.17138 4.29695 4.40289 4.54633 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.715841 2 N -0.715841 3 C -0.132866 4 C -0.132866 5 C -0.250030 6 C -0.250030 7 H 0.294143 8 H 0.289593 9 H 0.294143 10 H 0.289593 11 H 0.139302 12 H 0.108350 13 H 0.139302 14 H 0.108350 15 H 0.147727 16 H 0.119621 17 H 0.147727 18 H 0.119621 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.132104 2 N -0.132104 3 C 0.114785 4 C 0.114785 5 C 0.017319 6 C 0.017319 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1076.3079 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 2.1862 Tot= 2.1862 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C4H12N2\MILO\17-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\putrescine_3434\\0,1\N,-2.2892136477, 2.1436631723,-0.0594808798\N,2.2892136477,-2.1436631723,-0.0594808798\ C,1.8111846762,-0.7563647795,-0.014832931\C,-1.8111846762,0.7563647795 ,-0.014832931\C,-0.2816735384,0.7126675862,-0.0187957956\C,0.281673538 4,-0.7126675862,-0.0187957956\H,-3.3074674261,2.1565554477,-0.09446240 84\H,-2.0346028824,2.6172206178,0.8071394313\H,3.3074674261,-2.1565554 477,-0.0944624084\H,2.0346028824,-2.6172206178,0.8071394313\H,2.188038 5128,-0.2469155203,-0.9112620516\H,2.1861895971,-0.1798034468,0.852289 3025\H,-2.1880385128,0.2469155203,-0.9112620516\H,-2.1861895971,0.1798 034468,0.8522893025\H,0.0772003461,1.2642181,-0.897334942\H,0.09463169 41,1.2566136459,0.8617691864\H,-0.0772003461,-1.2642181,-0.897334942\H ,-0.0946316941,-1.2566136459,0.8617691864\\Version=IA64L-G03RevC.02\St ate=1-A\HF=-269.1367998\RMSD=2.114e-09\RMSF=6.459e-05\Dipole=0.,0.,0.8 601181\PG=C02 [X(C4H12N2)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 1 minutes 49.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 21:28:43 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20692.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21030. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- putrescine_3434 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,-2.2892136477,2.1436631723,-0.0594808798 N,0,2.2892136477,-2.1436631723,-0.0594808798 C,0,1.8111846762,-0.7563647795,-0.014832931 C,0,-1.8111846762,0.7563647795,-0.014832931 C,0,-0.2816735384,0.7126675862,-0.0187957956 C,0,0.2816735384,-0.7126675862,-0.0187957956 H,0,-3.3074674261,2.1565554477,-0.0944624084 H,0,-2.0346028824,2.6172206178,0.8071394313 H,0,3.3074674261,-2.1565554477,-0.0944624084 H,0,2.0346028824,-2.6172206178,0.8071394313 H,0,2.1880385128,-0.2469155203,-0.9112620516 H,0,2.1861895971,-0.1798034468,0.8522893025 H,0,-2.1880385128,0.2469155203,-0.9112620516 H,0,-2.1861895971,0.1798034468,0.8522893025 H,0,0.0772003461,1.2642181,-0.897334942 H,0,0.0946316941,1.2566136459,0.8617691864 H,0,-0.0772003461,-1.2642181,-0.897334942 H,0,-0.0946316941,-1.2566136459,0.8617691864 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 6.272413 0.000000 3 C 5.022492 1.468027 0.000000 4 C 1.468027 5.022492 3.925546 0.000000 5 C 2.465689 3.843142 2.556976 1.530140 0.000000 6 C 3.843142 2.465689 1.530140 2.556976 1.532625 7 H 1.018936 7.058041 5.889995 2.050789 3.353501 8 H 1.019860 6.489409 5.181390 2.046543 2.717030 9 H 7.058041 1.018936 2.050789 5.889995 4.595661 10 H 6.489409 1.019860 2.046543 5.181390 4.139500 11 H 5.146473 2.081687 1.097790 4.219472 2.795849 12 H 5.124359 2.167645 1.106776 4.196107 2.765075 13 H 2.081687 5.146473 4.219472 1.097790 2.155841 14 H 2.167645 5.124359 4.196107 1.106776 2.160999 15 H 2.659951 4.148332 2.805043 2.145396 1.097647 16 H 2.705231 4.150515 2.786946 2.156575 1.101307 17 H 4.148332 2.659951 2.145396 2.805043 2.172951 18 H 4.150515 2.705231 2.156575 2.786946 2.165282 6 7 8 9 10 6 C 0.000000 7 H 4.595661 0.000000 8 H 4.139500 1.626432 0.000000 9 H 3.353501 7.896853 7.220771 0.000000 10 H 2.717030 7.220771 6.630069 1.626432 0.000000 11 H 2.155841 6.053463 5.383946 2.359451 2.931688 12 H 2.160999 6.044434 5.063642 2.461941 2.442544 13 H 2.795849 2.359451 2.931688 6.053463 5.383946 14 H 2.765075 2.461941 2.442544 6.044434 5.063642 15 H 2.172951 3.591218 3.032418 4.772936 4.669285 16 H 2.165282 3.646718 2.527425 4.783975 4.332789 17 H 1.097647 4.772936 4.669285 3.591218 3.032418 18 H 1.101307 4.783975 4.332789 3.646718 2.527425 11 12 13 14 15 11 H 0.000000 12 H 1.764829 0.000000 13 H 4.403853 4.735618 0.000000 14 H 4.735618 4.387142 1.764829 0.000000 15 H 2.596027 3.097454 2.483225 3.059424 0.000000 16 H 3.128353 2.537321 3.061652 2.522252 1.759207 17 H 2.483225 3.059424 2.596027 3.097454 2.533146 18 H 3.061652 2.522252 3.128353 2.537321 3.078728 16 17 18 16 H 0.000000 17 H 3.078728 0.000000 18 H 2.520344 1.759207 0.000000 Framework group C2[X(C4H12N2)] Deg. of freedom 25 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.439369 -3.105277 -0.059481 2 7 0 0.439369 3.105277 -0.059481 3 6 0 -0.421485 1.916984 -0.014833 4 6 0 0.421485 -1.916984 -0.014833 5 6 0 -0.421485 -0.639989 -0.018796 6 6 0 0.421485 0.639989 -0.018796 7 1 0 0.135086 -3.946115 -0.094462 8 1 0 -0.973250 -3.168949 0.807139 9 1 0 -0.135086 3.946115 -0.094462 10 1 0 0.973250 3.168949 0.807139 11 1 0 -1.054974 1.932747 -0.911262 12 1 0 -1.108842 1.892676 0.852289 13 1 0 1.054974 -1.932747 -0.911262 14 1 0 1.108842 -1.892676 0.852289 15 1 0 -1.079104 -0.663131 -0.897335 16 1 0 -1.082894 -0.644495 0.861769 17 1 0 1.079104 0.663131 -0.897335 18 1 0 1.082894 0.644495 0.861769 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0498438 1.1347185 1.0950866 114 basis functions, 162 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 245.2282926987 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 5.66D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) SCF Done: E(RPBE+HF-PBE) = -267.397781434 A.U. after 10 cycles Convg = 0.5145D-08 -V/T = 2.0094 S**2 = 0.0000 NROrb= 114 NOA= 25 NOB= 25 NVA= 89 NVB= 89 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 244.3271 Anisotropy = 32.3758 XX= 244.4626 YX= 3.4405 ZX= -15.8229 XY= -5.4811 YY= 262.1036 ZY= 9.9744 XZ= -16.9003 YZ= 8.6228 ZZ= 226.4152 Eigenvalues: 215.5285 251.5418 265.9109 2 N Isotropic = 244.3271 Anisotropy = 32.3758 XX= 244.4626 YX= 3.4405 ZX= 15.8229 XY= -5.4811 YY= 262.1036 ZY= -9.9744 XZ= 16.9003 YZ= -8.6228 ZZ= 226.4152 Eigenvalues: 215.5285 251.5418 265.9109 3 C Isotropic = 163.9368 Anisotropy = 37.2358 XX= 162.2010 YX= 7.1067 ZX= -4.0106 XY= 13.8005 YY= 184.5935 ZY= 3.4995 XZ= -5.2161 YZ= 3.1436 ZZ= 145.0159 Eigenvalues: 142.9645 160.0853 188.7607 4 C Isotropic = 163.9368 Anisotropy = 37.2358 XX= 162.2010 YX= 7.1067 ZX= 4.0106 XY= 13.8005 YY= 184.5935 ZY= -3.4995 XZ= 5.2161 YZ= -3.1436 ZZ= 145.0159 Eigenvalues: 142.9645 160.0853 188.7607 5 C Isotropic = 177.0801 Anisotropy = 30.5051 XX= 175.8268 YX= -0.8247 ZX= 1.9201 XY= 0.3345 YY= 197.4116 ZY= -1.3894 XZ= 2.4265 YZ= 0.8228 ZZ= 158.0018 Eigenvalues: 157.7391 176.0843 197.4168 6 C Isotropic = 177.0801 Anisotropy = 30.5051 XX= 175.8268 YX= -0.8247 ZX= -1.9201 XY= 0.3345 YY= 197.4116 ZY= 1.3894 XZ= -2.4265 YZ= -0.8228 ZZ= 158.0018 Eigenvalues: 157.7391 176.0843 197.4168 7 H Isotropic = 32.0494 Anisotropy = 16.7391 XX= 29.9209 YX= -3.7317 ZX= -2.2386 XY= -5.7727 YY= 41.2381 ZY= 1.9393 XZ= -2.1148 YZ= 0.9058 ZZ= 24.9892 Eigenvalues: 24.1567 28.7827 43.2088 8 H Isotropic = 32.6107 Anisotropy = 12.7735 XX= 31.7018 YX= 1.6749 ZX= -7.8347 XY= 2.7931 YY= 32.2273 ZY= -1.9926 XZ= -6.9180 YZ= -1.4782 ZZ= 33.9029 Eigenvalues: 25.2956 31.4100 41.1264 9 H Isotropic = 32.0494 Anisotropy = 16.7391 XX= 29.9209 YX= -3.7317 ZX= 2.2386 XY= -5.7727 YY= 41.2381 ZY= -1.9393 XZ= 2.1148 YZ= -0.9058 ZZ= 24.9892 Eigenvalues: 24.1567 28.7827 43.2088 10 H Isotropic = 32.6107 Anisotropy = 12.7735 XX= 31.7018 YX= 1.6749 ZX= 7.8347 XY= 2.7931 YY= 32.2273 ZY= 1.9926 XZ= 6.9180 YZ= 1.4782 ZZ= 33.9029 Eigenvalues: 25.2956 31.4100 41.1264 11 H Isotropic = 29.3441 Anisotropy = 6.8755 XX= 29.5103 YX= 0.2850 ZX= 5.3118 XY= 0.2874 YY= 29.8822 ZY= 0.0730 XZ= 4.3264 YZ= -1.4003 ZZ= 28.6398 Eigenvalues: 24.1548 29.9498 33.9277 12 H Isotropic = 29.3906 Anisotropy = 7.4626 XX= 30.1319 YX= 0.6913 ZX= -5.6399 XY= 0.8962 YY= 30.1227 ZY= 0.1778 XZ= -4.7815 YZ= 1.0148 ZZ= 27.9173 Eigenvalues: 23.5563 30.2500 34.3657 13 H Isotropic = 29.3441 Anisotropy = 6.8755 XX= 29.5103 YX= 0.2850 ZX= -5.3118 XY= 0.2874 YY= 29.8822 ZY= -0.0730 XZ= -4.3264 YZ= 1.4003 ZZ= 28.6398 Eigenvalues: 24.1548 29.9498 33.9277 14 H Isotropic = 29.3906 Anisotropy = 7.4626 XX= 30.1319 YX= 0.6913 ZX= 5.6399 XY= 0.8962 YY= 30.1227 ZY= -0.1778 XZ= 4.7815 YZ= -1.0148 ZZ= 27.9173 Eigenvalues: 23.5563 30.2500 34.3657 15 H Isotropic = 30.3398 Anisotropy = 7.4611 XX= 30.0306 YX= 0.6711 ZX= 5.6376 XY= -0.1492 YY= 30.4638 ZY= 0.1632 XZ= 4.4030 YZ= -0.0611 ZZ= 30.5250 Eigenvalues: 25.2469 30.4586 35.3139 16 H Isotropic = 30.9006 Anisotropy = 6.5041 XX= 30.6139 YX= 0.6528 ZX= -5.1349 XY= 0.0321 YY= 31.7966 ZY= -0.4843 XZ= -4.3120 YZ= -0.0910 ZZ= 30.2913 Eigenvalues: 25.7262 31.7389 35.2367 17 H Isotropic = 30.3398 Anisotropy = 7.4611 XX= 30.0306 YX= 0.6711 ZX= -5.6376 XY= -0.1492 YY= 30.4638 ZY= -0.1632 XZ= -4.4030 YZ= 0.0611 ZZ= 30.5250 Eigenvalues: 25.2469 30.4586 35.3139 18 H Isotropic = 30.9006 Anisotropy = 6.5041 XX= 30.6139 YX= 0.6528 ZX= 5.1349 XY= 0.0321 YY= 31.7966 ZY= 0.4843 XZ= 4.3120 YZ= 0.0910 ZZ= 30.2913 Eigenvalues: 25.7262 31.7389 35.2367 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.28205 -14.28203 -10.18910 -10.18888 -10.16253 Alpha occ. eigenvalues -- -10.16186 -0.90085 -0.89695 -0.79457 -0.70491 Alpha occ. eigenvalues -- -0.61750 -0.59037 -0.49972 -0.48401 -0.48077 Alpha occ. eigenvalues -- -0.44484 -0.43395 -0.42407 -0.37420 -0.36127 Alpha occ. eigenvalues -- -0.34876 -0.33360 -0.32473 -0.22292 -0.22056 Alpha virt. eigenvalues -- 0.12560 0.12654 0.14835 0.15804 0.16899 Alpha virt. eigenvalues -- 0.19397 0.20771 0.20855 0.22761 0.23308 Alpha virt. eigenvalues -- 0.23808 0.24383 0.26472 0.26939 0.28279 Alpha virt. eigenvalues -- 0.31552 0.35332 0.69423 0.70306 0.70534 Alpha virt. eigenvalues -- 0.75037 0.75131 0.78664 0.80133 0.82642 Alpha virt. eigenvalues -- 0.85389 0.89477 0.95398 0.96832 0.97453 Alpha virt. eigenvalues -- 1.01318 1.01774 1.03480 1.05029 1.10612 Alpha virt. eigenvalues -- 1.10838 1.13029 1.13244 1.14571 1.14956 Alpha virt. eigenvalues -- 1.19426 1.27841 1.28325 1.30483 1.35126 Alpha virt. eigenvalues -- 1.35623 1.43470 1.62134 1.85879 1.95778 Alpha virt. eigenvalues -- 1.95951 1.98805 2.00092 2.02064 2.03292 Alpha virt. eigenvalues -- 2.03815 2.07694 2.09555 2.10954 2.20072 Alpha virt. eigenvalues -- 2.20077 2.25504 2.27588 2.28130 2.31735 Alpha virt. eigenvalues -- 2.37204 2.39199 2.39684 2.43387 2.46692 Alpha virt. eigenvalues -- 2.49624 2.52691 2.56208 2.60184 2.61877 Alpha virt. eigenvalues -- 2.61915 2.63056 2.63839 2.64705 2.70190 Alpha virt. eigenvalues -- 2.70259 2.82844 2.84460 2.88893 2.89006 Alpha virt. eigenvalues -- 2.94264 2.97458 3.05004 3.09368 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.505309 2 N -0.505309 3 C -0.142020 4 C -0.142020 5 C -0.303211 6 C -0.303211 7 H 0.184699 8 H 0.180670 9 H 0.184699 10 H 0.180670 11 H 0.161003 12 H 0.115090 13 H 0.161003 14 H 0.115090 15 H 0.169303 16 H 0.139776 17 H 0.169303 18 H 0.139776 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.139941 2 N -0.139941 3 C 0.134073 4 C 0.134073 5 C 0.005868 6 C 0.005868 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1075.2198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 2.2435 Tot= 2.2435 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C4H12N2\MILO\17-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\putrescine_3434\\0,1\N ,0,-2.2892136477,2.1436631723,-0.0594808798\N,0,2.2892136477,-2.143663 1723,-0.0594808798\C,0,1.8111846762,-0.7563647795,-0.014832931\C,0,-1. 8111846762,0.7563647795,-0.014832931\C,0,-0.2816735384,0.7126675862,-0 .0187957956\C,0,0.2816735384,-0.7126675862,-0.0187957956\H,0,-3.307467 4261,2.1565554477,-0.0944624084\H,0,-2.0346028824,2.6172206178,0.80713 94313\H,0,3.3074674261,-2.1565554477,-0.0944624084\H,0,2.0346028824,-2 .6172206178,0.8071394313\H,0,2.1880385128,-0.2469155203,-0.9112620516\ H,0,2.1861895971,-0.1798034468,0.8522893025\H,0,-2.1880385128,0.246915 5203,-0.9112620516\H,0,-2.1861895971,0.1798034468,0.8522893025\H,0,0.0 772003461,1.2642181,-0.897334942\H,0,0.0946316941,1.2566136459,0.86176 91864\H,0,-0.0772003461,-1.2642181,-0.897334942\H,0,-0.0946316941,-1.2 566136459,0.8617691864\\Version=IA64L-G03RevC.02\State=1-A\HF=-267.397 7814\RMSD=5.145e-09\Dipole=0.,0.,0.8826687\PG=C02 [X(C4H12N2)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 29.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 21:29:16 2007.