Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15228.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15229. 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 21-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- imidazole_4744 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.5078 -1.6725 0. H 1.0905 -1.6666 0. H -0.2401 2.2217 0. H 1.784 0.7499 0. C -0.908 -0.8461 0. C 0.4806 -0.8475 0. C -0.2338 1.2003 0. N -1.3323 0.4274 0. N 0.867 0.4334 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0211 estimate D2E/DX2 ! ! R2 R(2,6) 1.0212 estimate D2E/DX2 ! ! R3 R(3,7) 1.0214 estimate D2E/DX2 ! ! R4 R(4,9) 0.9701 estimate D2E/DX2 ! ! R5 R(5,6) 1.3886 estimate D2E/DX2 ! ! R6 R(5,8) 1.3423 estimate D2E/DX2 ! ! R7 R(6,9) 1.3379 estimate D2E/DX2 ! ! R8 R(7,8) 1.3432 estimate D2E/DX2 ! ! R9 R(7,9) 1.3416 estimate D2E/DX2 ! ! A1 A(1,5,6) 125.9143 estimate D2E/DX2 ! ! A2 A(1,5,8) 125.6011 estimate D2E/DX2 ! ! A3 A(6,5,8) 108.4846 estimate D2E/DX2 ! ! A4 A(2,6,5) 126.7291 estimate D2E/DX2 ! ! A5 A(2,6,9) 126.5421 estimate D2E/DX2 ! ! A6 A(5,6,9) 106.7288 estimate D2E/DX2 ! ! A7 A(3,7,8) 124.7767 estimate D2E/DX2 ! ! A8 A(3,7,9) 125.2174 estimate D2E/DX2 ! ! A9 A(8,7,9) 110.006 estimate D2E/DX2 ! ! A10 A(5,8,7) 106.7032 estimate D2E/DX2 ! ! A11 A(4,9,6) 125.8286 estimate D2E/DX2 ! ! A12 A(4,9,7) 126.0941 estimate D2E/DX2 ! ! A13 A(6,9,7) 108.0774 estimate D2E/DX2 ! ! D1 D(1,5,6,2) 0.0 estimate D2E/DX2 ! ! D2 D(1,5,6,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,5,6,2) 180.0 estimate D2E/DX2 ! ! D4 D(8,5,6,9) 0.0 estimate D2E/DX2 ! ! D5 D(1,5,8,7) 180.0 estimate D2E/DX2 ! ! D6 D(6,5,8,7) 0.0 estimate D2E/DX2 ! ! D7 D(2,6,9,4) 0.0 estimate D2E/DX2 ! ! D8 D(2,6,9,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,6,9,4) 180.0 estimate D2E/DX2 ! ! D10 D(5,6,9,7) 0.0 estimate D2E/DX2 ! ! D11 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D12 D(9,7,8,5) 0.0 estimate D2E/DX2 ! ! D13 D(3,7,9,4) 0.0 estimate D2E/DX2 ! ! D14 D(3,7,9,6) 180.0 estimate D2E/DX2 ! ! D15 D(8,7,9,4) 180.0 estimate D2E/DX2 ! ! D16 D(8,7,9,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.598307 0.000000 3 H 4.095346 4.109668 0.000000 4 H 4.087049 2.514043 2.502634 0.000000 5 C 1.021125 2.160376 3.139664 3.129549 0.000000 6 C 2.152756 1.021226 3.152681 2.061683 1.388601 7 C 3.142619 3.157988 1.021419 2.067457 2.154599 8 N 2.107221 3.202311 2.100575 3.132943 1.342324 9 N 3.174034 2.111860 2.103256 0.970083 2.188092 6 7 8 9 6 C 0.000000 7 C 2.168837 0.000000 8 N 2.216298 1.343159 0.000000 9 N 1.337912 1.341602 2.199308 0.000000 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.213982 -1.836084 0.000000 2 1 0 2.057703 0.621421 0.000000 3 1 0 -2.051943 0.634865 0.000000 4 1 0 0.000622 2.066700 0.000000 5 6 0 0.629030 -0.999109 0.000000 6 6 0 1.084240 0.312759 0.000000 7 6 0 -1.084589 0.306957 0.000000 8 7 0 -0.713207 -0.983838 0.000000 9 7 0 0.000000 1.096617 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0940560 9.5096489 4.8965708 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.3731610736 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state 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) = -226.199669219 A.U. after 14 cycles Convg = 0.4720D-08 -V/T = 2.0073 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.39378 -14.30127 -10.22566 -10.20003 -10.18235 Alpha occ. eigenvalues -- -1.02266 -0.87121 -0.74239 -0.62898 -0.59315 Alpha occ. eigenvalues -- -0.57331 -0.45493 -0.43234 -0.42939 -0.41559 Alpha occ. eigenvalues -- -0.28045 -0.25191 -0.21825 Alpha virt. eigenvalues -- 0.03546 0.07849 0.08212 0.14785 0.17135 Alpha virt. eigenvalues -- 0.18547 0.23464 0.24623 0.31359 0.34407 Alpha virt. eigenvalues -- 0.46879 0.52920 0.54158 0.58406 0.59057 Alpha virt. eigenvalues -- 0.61668 0.63285 0.64276 0.64849 0.67927 Alpha virt. eigenvalues -- 0.75811 0.82954 0.83544 0.84278 0.84515 Alpha virt. eigenvalues -- 0.88826 0.92208 0.94536 1.01494 1.02251 Alpha virt. eigenvalues -- 1.20136 1.25358 1.30704 1.31696 1.36581 Alpha virt. eigenvalues -- 1.39458 1.47042 1.55645 1.55949 1.57005 Alpha virt. eigenvalues -- 1.77068 1.89975 2.04210 2.06995 2.10348 Alpha virt. eigenvalues -- 2.13715 2.23036 2.24685 2.29954 2.32423 Alpha virt. eigenvalues -- 2.34753 2.41520 2.58109 2.61211 2.62026 Alpha virt. eigenvalues -- 2.68679 2.75116 2.99741 3.03306 3.12957 Alpha virt. eigenvalues -- 3.91726 4.01265 4.15337 4.25296 4.39147 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.130427 2 H 0.143352 3 H 0.154091 4 H 0.331753 5 C -0.000711 6 C 0.008102 7 C 0.186174 8 N -0.431948 9 N -0.521241 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.129716 6 C 0.151454 7 C 0.340265 8 N -0.431948 9 N -0.189488 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 277.9039 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1572 Y= 3.5992 Z= 0.0000 Tot= 3.7806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.051343710 RMS 0.018380844 Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02303 0.02369 0.02392 0.02457 0.02468 Eigenvalues --- 0.02491 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22917 0.43497 0.44112 0.44143 Eigenvalues --- 0.44159 0.49934 0.53180 0.53360 0.56727 Eigenvalues --- 0.572471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 18.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04610875 RMS(Int)= 0.00101463 Iteration 2 RMS(Cart)= 0.00115126 RMS(Int)= 0.00007559 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00007558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92965 0.05134 0.00000 0.11627 0.11627 2.04592 R2 1.92984 0.05049 0.00000 0.11437 0.11437 2.04421 R3 1.93020 0.04999 0.00000 0.11332 0.11332 2.04352 R4 1.83319 0.04097 0.00000 0.07677 0.07677 1.90996 R5 2.62408 -0.00402 0.00000 -0.00747 -0.00734 2.61674 R6 2.53662 0.02735 0.00000 0.04552 0.04562 2.58224 R7 2.52829 0.02796 0.00000 0.05168 0.05166 2.57995 R8 2.53820 -0.01910 0.00000 -0.03632 -0.03640 2.50181 R9 2.53526 0.02643 0.00000 0.04762 0.04748 2.58274 A1 2.19762 -0.00144 0.00000 0.00491 0.00481 2.20243 A2 2.19215 -0.01237 0.00000 -0.06341 -0.06350 2.12865 A3 1.89341 0.01382 0.00000 0.05850 0.05870 1.95211 A4 2.21184 0.01594 0.00000 0.08339 0.08334 2.29518 A5 2.20858 -0.00270 0.00000 -0.03315 -0.03321 2.17537 A6 1.86277 -0.01324 0.00000 -0.05024 -0.05013 1.81264 A7 2.17776 -0.00032 0.00000 0.00411 0.00420 2.18197 A8 2.18546 -0.00516 0.00000 -0.02611 -0.02602 2.15944 A9 1.91997 0.00548 0.00000 0.02201 0.02181 1.94178 A10 1.86232 -0.00509 0.00000 -0.03631 -0.03629 1.82603 A11 2.19612 0.00035 0.00000 -0.00385 -0.00378 2.19234 A12 2.20076 0.00062 0.00000 -0.00219 -0.00212 2.19863 A13 1.88631 -0.00097 0.00000 0.00604 0.00591 1.89221 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.051344 0.002500 NO RMS Force 0.018381 0.001667 NO Maximum Displacement 0.155436 0.010000 NO RMS Displacement 0.045979 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.741568 0.000000 3 H 4.176699 4.248351 0.000000 4 H 4.176953 2.569562 2.562126 0.000000 5 C 1.082653 2.252307 3.180555 3.148828 0.000000 6 C 2.204538 1.081750 3.251048 2.119532 1.384719 7 C 3.163578 3.255618 1.081384 2.124214 2.129181 8 N 2.146077 3.336537 2.136615 3.188305 1.366463 9 N 3.219296 2.170948 2.162995 1.010709 2.164921 6 7 8 9 6 C 0.000000 7 C 2.216028 0.000000 8 N 2.278809 1.323899 0.000000 9 N 1.365252 1.366725 2.220942 0.000000 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.217168 -1.882950 0.000000 2 1 0 2.134387 0.700634 0.000000 3 1 0 -2.113492 0.637272 0.000000 4 1 0 -0.015509 2.107971 0.000000 5 6 0 0.628554 -0.974286 0.000000 6 6 0 1.121992 0.319533 0.000000 7 6 0 -1.093642 0.277694 0.000000 8 7 0 -0.737712 -0.997462 0.000000 9 7 0 0.000000 1.097381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8395227 9.3105811 4.7838735 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1481784918 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -226.213749792 A.U. after 13 cycles Convg = 0.7808D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011318393 RMS 0.003304420 Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02298 0.02364 0.02385 0.02457 0.02468 Eigenvalues --- 0.02491 0.15243 0.16000 0.16000 0.16024 Eigenvalues --- 0.22201 0.24051 0.42317 0.44008 0.44136 Eigenvalues --- 0.44955 0.49792 0.51891 0.54725 0.55696 Eigenvalues --- 0.583671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.00504 -0.00504 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01219156 RMS(Int)= 0.00010689 Iteration 2 RMS(Cart)= 0.00013282 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04592 -0.00002 0.00059 0.00466 0.00524 2.05116 R2 2.04421 -0.00212 0.00058 -0.00021 0.00036 2.04458 R3 2.04352 -0.00009 0.00057 0.00437 0.00494 2.04846 R4 1.90996 -0.00046 0.00039 0.00224 0.00263 1.91259 R5 2.61674 -0.00720 -0.00004 -0.01522 -0.01525 2.60149 R6 2.58224 0.00529 0.00023 0.01082 0.01102 2.59326 R7 2.57995 0.01132 0.00026 0.02239 0.02268 2.60263 R8 2.50181 -0.00335 -0.00018 -0.00796 -0.00816 2.49365 R9 2.58274 -0.00213 0.00024 -0.00177 -0.00152 2.58122 A1 2.20243 0.00461 0.00002 0.02433 0.02436 2.22679 A2 2.12865 0.00085 -0.00032 -0.00202 -0.00233 2.12632 A3 1.95211 -0.00546 0.00030 -0.02232 -0.02204 1.93007 A4 2.29518 0.00067 0.00042 0.01053 0.01093 2.30611 A5 2.17537 -0.00567 -0.00017 -0.03403 -0.03421 2.14116 A6 1.81264 0.00500 -0.00025 0.02350 0.02328 1.83592 A7 2.18197 0.00217 0.00002 0.01484 0.01486 2.19683 A8 2.15944 -0.00313 -0.00013 -0.01966 -0.01979 2.13965 A9 1.94178 0.00095 0.00011 0.00482 0.00493 1.94671 A10 1.82603 0.00463 -0.00018 0.01493 0.01469 1.84072 A11 2.19234 0.00328 -0.00002 0.01493 0.01490 2.20723 A12 2.19863 0.00184 -0.00001 0.00600 0.00597 2.20460 A13 1.89221 -0.00512 0.00003 -0.02093 -0.02086 1.87135 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011318 0.002500 NO RMS Force 0.003304 0.001667 NO Maximum Displacement 0.034997 0.010000 NO RMS Displacement 0.012205 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.765093 0.000000 3 H 4.193821 4.230696 0.000000 4 H 4.208252 2.564782 2.551089 0.000000 5 C 1.085427 2.250349 3.198447 3.172310 0.000000 6 C 2.212722 1.081943 3.244337 2.139645 1.376648 7 C 3.176179 3.241133 1.084000 2.127793 2.142489 8 N 2.152315 3.322307 2.143041 3.189828 1.372294 9 N 3.248214 2.162533 2.153129 1.012099 2.187600 6 7 8 9 6 C 0.000000 7 C 2.208268 0.000000 8 N 2.259825 1.319583 0.000000 9 N 1.377253 1.365923 2.220469 0.000000 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.205988 -1.909357 0.000000 2 1 0 2.123755 0.698985 0.000000 3 1 0 -2.106783 0.662351 0.000000 4 1 0 -0.012246 2.118706 0.000000 5 6 0 0.633488 -0.987187 0.000000 6 6 0 1.117434 0.301593 0.000000 7 6 0 -1.090767 0.284505 0.000000 8 7 0 -0.738806 -0.987274 0.000000 9 7 0 0.000000 1.106681 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7427693 9.3649325 4.7750576 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 162.9804002161 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -226.214439614 A.U. after 11 cycles Convg = 0.6480D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004144040 RMS 0.001394540 Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 7.39D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02296 0.02362 0.02384 0.02457 0.02468 Eigenvalues --- 0.02491 0.12646 0.16000 0.16002 0.16123 Eigenvalues --- 0.21994 0.29638 0.40037 0.44086 0.44338 Eigenvalues --- 0.45218 0.47617 0.50573 0.54719 0.55581 Eigenvalues --- 0.617761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.03715 -0.02540 -0.01175 Cosine: 1.000 > 0.840 Length: 0.988 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00415489 RMS(Int)= 0.00002022 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05116 -0.00261 0.00156 -0.00594 -0.00438 2.04678 R2 2.04458 -0.00164 0.00136 -0.00425 -0.00289 2.04168 R3 2.04846 -0.00166 0.00152 -0.00376 -0.00224 2.04622 R4 1.91259 -0.00223 0.00100 -0.00432 -0.00332 1.90927 R5 2.60149 -0.00291 -0.00065 -0.00785 -0.00851 2.59298 R6 2.59326 0.00358 0.00095 0.00754 0.00849 2.60175 R7 2.60263 0.00107 0.00145 0.00452 0.00597 2.60860 R8 2.49365 -0.00414 -0.00073 -0.00858 -0.00931 2.48434 R9 2.58122 0.00128 0.00050 0.00189 0.00240 2.58362 A1 2.22679 -0.00013 0.00096 0.00344 0.00441 2.23120 A2 2.12632 -0.00159 -0.00083 -0.00881 -0.00964 2.11668 A3 1.93007 0.00172 -0.00013 0.00537 0.00524 1.93531 A4 2.30611 0.00193 0.00139 0.01161 0.01300 2.31911 A5 2.14116 -0.00036 -0.00166 -0.00792 -0.00958 2.13158 A6 1.83592 -0.00157 0.00028 -0.00369 -0.00342 1.83250 A7 2.19683 -0.00023 0.00060 0.00137 0.00197 2.19880 A8 2.13965 -0.00062 -0.00104 -0.00508 -0.00612 2.13353 A9 1.94671 0.00084 0.00044 0.00371 0.00415 1.95086 A10 1.84072 -0.00134 0.00012 -0.00472 -0.00460 1.83612 A11 2.20723 -0.00064 0.00051 -0.00215 -0.00164 2.20560 A12 2.20460 0.00029 0.00020 0.00280 0.00300 2.20760 A13 1.87135 0.00034 -0.00071 -0.00066 -0.00136 1.86999 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004144 0.002500 NO RMS Force 0.001395 0.001667 YES Maximum Displacement 0.012316 0.010000 NO RMS Displacement 0.004152 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.772405 0.000000 3 H 4.184943 4.225004 0.000000 4 H 4.202113 2.556189 2.547756 0.000000 5 C 1.083108 2.251099 3.194677 3.166278 0.000000 6 C 2.208903 1.080412 3.244320 2.140206 1.372146 7 C 3.167191 3.239560 1.082813 2.129031 2.138482 8 N 2.148734 3.326935 2.138580 3.188121 1.376787 9 N 3.243555 2.158525 2.149720 1.010344 2.183676 6 7 8 9 6 C 0.000000 7 C 2.210722 0.000000 8 N 2.263907 1.314656 0.000000 9 N 1.380411 1.367192 2.220613 0.000000 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.199215 -1.907581 0.000000 2 1 0 2.121299 0.706991 0.000000 3 1 0 -2.103472 0.662634 0.000000 4 1 0 -0.011211 2.116424 0.000000 5 6 0 0.634569 -0.983299 0.000000 6 6 0 1.120508 0.299919 0.000000 7 6 0 -1.090133 0.281022 0.000000 8 7 0 -0.742214 -0.986760 0.000000 9 7 0 0.000000 1.106142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7498967 9.3672944 4.7773835 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0322131897 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -226.214548886 A.U. after 10 cycles Convg = 0.2932D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001170526 RMS 0.000330996 Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.87D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02295 0.02361 0.02383 0.02457 0.02468 Eigenvalues --- 0.02491 0.12635 0.16000 0.16016 0.16151 Eigenvalues --- 0.22147 0.29981 0.40219 0.43807 0.44148 Eigenvalues --- 0.44405 0.45111 0.50298 0.53291 0.56310 Eigenvalues --- 0.624591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.10166 -0.10084 -0.01049 0.00966 Cosine: 1.000 > 0.500 Length: 1.012 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00065861 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04678 -0.00097 -0.00156 -0.00077 -0.00233 2.04444 R2 2.04168 -0.00062 -0.00140 -0.00008 -0.00148 2.04020 R3 2.04622 -0.00059 -0.00132 -0.00002 -0.00134 2.04488 R4 1.90927 -0.00073 -0.00108 -0.00039 -0.00147 1.90781 R5 2.59298 0.00027 -0.00081 0.00111 0.00030 2.59328 R6 2.60175 0.00117 0.00043 0.00235 0.00278 2.60453 R7 2.60860 0.00029 0.00013 0.00076 0.00088 2.60948 R8 2.48434 0.00042 -0.00060 0.00108 0.00047 2.48481 R9 2.58362 0.00015 -0.00022 0.00051 0.00029 2.58391 A1 2.23120 0.00020 0.00042 0.00098 0.00140 2.23260 A2 2.11668 -0.00003 -0.00037 -0.00053 -0.00090 2.11578 A3 1.93531 -0.00017 -0.00005 -0.00045 -0.00050 1.93481 A4 2.31911 -0.00003 0.00052 -0.00006 0.00047 2.31957 A5 2.13158 -0.00003 -0.00068 0.00003 -0.00065 2.13092 A6 1.83250 0.00006 0.00016 0.00003 0.00019 1.83269 A7 2.19880 -0.00009 0.00017 -0.00052 -0.00035 2.19845 A8 2.13353 0.00008 -0.00039 0.00067 0.00029 2.13381 A9 1.95086 0.00001 0.00022 -0.00015 0.00006 1.95092 A10 1.83612 -0.00012 -0.00011 -0.00001 -0.00012 1.83600 A11 2.20560 -0.00028 -0.00012 -0.00128 -0.00140 2.20420 A12 2.20760 0.00007 0.00033 0.00070 0.00103 2.20863 A13 1.86999 0.00022 -0.00021 0.00058 0.00037 1.87035 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001171 0.002500 YES RMS Force 0.000331 0.001667 YES Maximum Displacement 0.002161 0.010000 YES RMS Displacement 0.000658 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0831 -DE/DX = -0.001 ! ! R2 R(2,6) 1.0804 -DE/DX = -0.0006 ! ! R3 R(3,7) 1.0828 -DE/DX = -0.0006 ! ! R4 R(4,9) 1.0103 -DE/DX = -0.0007 ! ! R5 R(5,6) 1.3721 -DE/DX = 0.0003 ! ! R6 R(5,8) 1.3768 -DE/DX = 0.0012 ! ! R7 R(6,9) 1.3804 -DE/DX = 0.0003 ! ! R8 R(7,8) 1.3147 -DE/DX = 0.0004 ! ! R9 R(7,9) 1.3672 -DE/DX = 0.0001 ! ! A1 A(1,5,6) 127.8381 -DE/DX = 0.0002 ! ! A2 A(1,5,8) 121.2768 -DE/DX = 0.0 ! ! A3 A(6,5,8) 110.8851 -DE/DX = -0.0002 ! ! A4 A(2,6,5) 132.8751 -DE/DX = 0.0 ! ! A5 A(2,6,9) 122.1303 -DE/DX = 0.0 ! ! A6 A(5,6,9) 104.9945 -DE/DX = 0.0001 ! ! A7 A(3,7,8) 125.9817 -DE/DX = -0.0001 ! ! A8 A(3,7,9) 122.2422 -DE/DX = 0.0001 ! ! A9 A(8,7,9) 111.7761 -DE/DX = 0.0 ! ! A10 A(5,8,7) 105.2019 -DE/DX = -0.0001 ! ! A11 A(4,9,6) 126.3714 -DE/DX = -0.0003 ! ! A12 A(4,9,7) 126.4862 -DE/DX = 0.0001 ! ! A13 A(6,9,7) 107.1424 -DE/DX = 0.0002 ! ! D1 D(1,5,6,2) 0.0 -DE/DX = 0.0 ! ! D2 D(1,5,6,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,5,6,2) 180.0 -DE/DX = 0.0 ! ! D4 D(8,5,6,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,5,8,7) 180.0 -DE/DX = 0.0 ! ! D6 D(6,5,8,7) 0.0 -DE/DX = 0.0 ! ! D7 D(2,6,9,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,6,9,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,6,9,4) 180.0 -DE/DX = 0.0 ! ! D10 D(5,6,9,7) 0.0 -DE/DX = 0.0 ! ! D11 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D12 D(9,7,8,5) 0.0 -DE/DX = 0.0 ! ! D13 D(3,7,9,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,7,9,6) 180.0 -DE/DX = 0.0 ! ! D15 D(8,7,9,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,7,9,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.772405 0.000000 3 H 4.184943 4.225004 0.000000 4 H 4.202113 2.556189 2.547756 0.000000 5 C 1.083108 2.251099 3.194677 3.166278 0.000000 6 C 2.208903 1.080412 3.244320 2.140206 1.372146 7 C 3.167191 3.239560 1.082813 2.129031 2.138482 8 N 2.148734 3.326935 2.138580 3.188121 1.376787 9 N 3.243555 2.158525 2.149720 1.010344 2.183676 6 7 8 9 6 C 0.000000 7 C 2.210722 0.000000 8 N 2.263907 1.314656 0.000000 9 N 1.380411 1.367192 2.220613 0.000000 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.199215 -1.907581 0.000000 2 1 0 2.121299 0.706991 0.000000 3 1 0 -2.103472 0.662634 0.000000 4 1 0 -0.011211 2.116424 0.000000 5 6 0 0.634569 -0.983299 0.000000 6 6 0 1.120508 0.299919 0.000000 7 6 0 -1.090133 0.281022 0.000000 8 7 0 -0.742214 -0.986760 0.000000 9 7 0 0.000000 1.106142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7498967 9.3672944 4.7773835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.39202 -14.30671 -10.23568 -10.21249 -10.19288 Alpha occ. eigenvalues -- -1.00855 -0.86511 -0.73793 -0.61291 -0.58492 Alpha occ. eigenvalues -- -0.55848 -0.43661 -0.43455 -0.42440 -0.40203 Alpha occ. eigenvalues -- -0.27675 -0.26245 -0.22498 Alpha virt. eigenvalues -- 0.03330 0.07176 0.07574 0.13362 0.15050 Alpha virt. eigenvalues -- 0.17026 0.22252 0.24157 0.30984 0.35042 Alpha virt. eigenvalues -- 0.45807 0.52083 0.54101 0.56112 0.58767 Alpha virt. eigenvalues -- 0.61131 0.63514 0.63887 0.65806 0.67221 Alpha virt. eigenvalues -- 0.75827 0.80241 0.82294 0.83024 0.84197 Alpha virt. eigenvalues -- 0.86166 0.90427 0.91682 0.99699 1.02036 Alpha virt. eigenvalues -- 1.17369 1.24004 1.30460 1.32708 1.36663 Alpha virt. eigenvalues -- 1.38991 1.45453 1.52069 1.55563 1.57047 Alpha virt. eigenvalues -- 1.75152 1.87511 1.98731 2.02984 2.07667 Alpha virt. eigenvalues -- 2.10742 2.20955 2.24636 2.27919 2.29314 Alpha virt. eigenvalues -- 2.33254 2.41419 2.56055 2.59608 2.60801 Alpha virt. eigenvalues -- 2.69478 2.73584 2.95229 2.99727 3.05727 Alpha virt. eigenvalues -- 3.87400 3.99736 4.12815 4.23079 4.37451 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.134903 2 H 0.151810 3 H 0.154039 4 H 0.334490 5 C -0.030263 6 C 0.017849 7 C 0.205718 8 N -0.421896 9 N -0.546651 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.104640 6 C 0.169659 7 C 0.359757 8 N -0.421896 9 N -0.212161 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 284.6437 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1142 Y= 3.5445 Z= 0.0000 Tot= 3.7155 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H4N2\MILO\21-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\imidazole_4744\\0,1\H,-1.4112971657,-1 .7564804159,0.\H,1.361051895,-1.7740585561,0.\H,-0.060714544,2.2045388 872,0.\H,1.9966981305,0.7018362893,0.\C,-0.7221199233,-0.920922007,0.\ C,0.6494378925,-0.9611037804,0.\C,-0.0904344626,1.1221343164,0.\N,-1.1 750587718,0.3792275786,0.\N,1.045481721,0.3612742243,0.\\Version=IA64L -G03RevC.02\State=1-A'\HF=-226.2145489\RMSD=2.932e-09\RMSF=6.390e-04\D ipole=1.461215,0.0411235,0.\PG=CS [SG(C3H4N2)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 22:38:47 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-15228.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 15749. 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 21-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- imidazole_4744 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,-1.4112971657,-1.7564804159,0. H,0,1.361051895,-1.7740585561,0. H,0,-0.060714544,2.2045388872,0. H,0,1.9966981305,0.7018362893,0. C,0,-0.7221199233,-0.920922007,0. C,0,0.6494378925,-0.9611037804,0. C,0,-0.0904344626,1.1221343164,0. N,0,-1.1750587718,0.3792275786,0. N,0,1.045481721,0.3612742243,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.772405 0.000000 3 H 4.184943 4.225004 0.000000 4 H 4.202113 2.556189 2.547756 0.000000 5 C 1.083108 2.251099 3.194677 3.166278 0.000000 6 C 2.208903 1.080412 3.244320 2.140206 1.372146 7 C 3.167191 3.239560 1.082813 2.129031 2.138482 8 N 2.148734 3.326935 2.138580 3.188121 1.376787 9 N 3.243555 2.158525 2.149720 1.010344 2.183676 6 7 8 9 6 C 0.000000 7 C 2.210722 0.000000 8 N 2.263907 1.314656 0.000000 9 N 1.380411 1.367192 2.220613 0.000000 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.199215 -1.907581 0.000000 2 1 0 2.121299 0.706991 0.000000 3 1 0 -2.103472 0.662634 0.000000 4 1 0 -0.011211 2.116424 0.000000 5 6 0 0.634569 -0.983299 0.000000 6 6 0 1.120508 0.299919 0.000000 7 6 0 -1.090133 0.281022 0.000000 8 7 0 -0.742214 -0.986760 0.000000 9 7 0 -0.000000 1.106142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7498967 9.3672944 4.7773835 65 basis functions, 99 primitive gaussians, 65 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0322131897 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') SCF Done: E(RPBE+HF-PBE) = -224.721610891 A.U. after 11 cycles Convg = 0.7803D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 65 NOA= 18 NOB= 18 NVA= 47 NVB= 47 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 H Isotropic = 24.6872 Anisotropy = 3.6838 XX= 25.0359 YX= -0.6891 ZX= 0.0000 XY= -0.6696 YY= 26.9241 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.1017 Eigenvalues: 22.1017 24.8169 27.1431 2 H Isotropic = 24.9059 Anisotropy = 3.6390 XX= 27.1678 YX= 0.1717 ZX= 0.0000 XY= 1.1445 YY= 24.6922 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.8577 Eigenvalues: 22.8577 24.5282 27.3319 3 H Isotropic = 24.6213 Anisotropy = 5.3375 XX= 28.0946 YX= 0.4525 ZX= -0.0000 XY= -1.6319 YY= 24.0864 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.6827 Eigenvalues: 21.6827 24.0015 28.1796 4 H Isotropic = 24.1482 Anisotropy = 10.3355 XX= 22.2554 YX= 0.0372 ZX= -0.0000 XY= 0.7042 YY= 31.0229 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.1664 Eigenvalues: 19.1664 22.2398 31.0386 5 C Isotropic = 91.2738 Anisotropy = 100.6919 XX= 55.4635 YX= 39.8479 ZX= -0.0000 XY= 19.5386 YY= 59.9561 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 158.4017 Eigenvalues: 27.9317 87.4879 158.4017 6 C Isotropic = 103.4629 Anisotropy = 101.9037 XX= 36.7855 YX= 7.4789 ZX= 0.0000 XY= 2.2460 YY= 102.2044 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 171.3987 Eigenvalues: 36.4261 102.5638 171.3987 7 C Isotropic = 88.6360 Anisotropy = 82.5360 XX= 27.3683 YX= -17.4489 ZX= 0.0000 XY= 6.3812 YY= 94.8796 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 143.6600 Eigenvalues: 26.9177 95.3302 143.6600 8 N Isotropic = 14.4528 Anisotropy = 385.0168 XX= -149.9487 YX= 72.7788 ZX= 0.0000 XY= 73.7524 YY= -77.8237 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 271.1307 Eigenvalues: -195.5462 -32.2262 271.1307 9 N Isotropic = 129.7469 Anisotropy = 114.8082 XX= 138.4703 YX= 8.0123 ZX= 0.0000 XY= 22.8015 YY= 44.4847 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 206.2857 Eigenvalues: 42.0235 140.9314 206.2857 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.38630 -14.29719 -10.23031 -10.20910 -10.18710 Alpha occ. eigenvalues -- -1.06172 -0.90669 -0.77058 -0.63520 -0.61135 Alpha occ. eigenvalues -- -0.57927 -0.45685 -0.45203 -0.44938 -0.42000 Alpha occ. eigenvalues -- -0.29141 -0.26229 -0.24211 Alpha virt. eigenvalues -- 0.04212 0.08901 0.11014 0.16618 0.18249 Alpha virt. eigenvalues -- 0.20587 0.25320 0.27019 0.37522 0.40819 Alpha virt. eigenvalues -- 0.49472 0.71017 0.72802 0.75006 0.76664 Alpha virt. eigenvalues -- 0.79340 0.83036 0.85477 0.88635 0.91434 Alpha virt. eigenvalues -- 1.00548 1.04847 1.07495 1.13223 1.22814 Alpha virt. eigenvalues -- 1.22894 1.24894 1.34492 1.38758 1.50134 Alpha virt. eigenvalues -- 1.64025 1.67810 1.77799 2.00095 2.06175 Alpha virt. eigenvalues -- 2.14749 2.19053 2.20765 2.24600 2.36616 Alpha virt. eigenvalues -- 2.60376 2.64791 2.66913 2.75006 2.77939 Alpha virt. eigenvalues -- 2.86150 2.98428 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.154420 2 H 0.165346 3 H 0.178374 4 H 0.258799 5 C -0.008498 6 C 0.092526 7 C 0.362963 8 N -0.542068 9 N -0.661863 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.145922 6 C 0.257872 7 C 0.541337 8 N -0.542068 9 N -0.403064 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 285.1078 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1860 Y= 3.7200 Z= 0.0000 Tot= 3.9045 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H4N2\MILO\21-Oct-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\imidazole_4744\\0,1\H,0 ,-1.4112971657,-1.7564804159,0.\H,0,1.361051895,-1.7740585561,0.\H,0,- 0.060714544,2.2045388872,0.\H,0,1.9966981305,0.7018362893,0.\C,0,-0.72 21199233,-0.920922007,0.\C,0,0.6494378925,-0.9611037804,0.\C,0,-0.0904 344626,1.1221343164,0.\N,0,-1.1750587718,0.3792275786,0.\N,0,1.0454817 21,0.3612742243,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-224.721610 9\RMSD=7.803e-09\Dipole=1.5357068,0.0370105,0.\PG=CS [SG(C3H4N2)]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 22:38:54 2006.