Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-30943.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 30944. 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 4-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) --------------------------------- ------------ Choline_3414 ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O -3.0893 1.0038 0. N 0.5385 -0.3662 0. C -1.6705 1.0799 0. C -0.9784 -0.3119 0. C 0.9911 -1.8079 0. C 1.1018 0.2955 1.2327 C 1.1018 0.2955 -1.2327 H -3.3707 1.9446 0. H -1.3936 1.6512 0.8856 H -1.3936 1.6512 -0.8856 H -1.375 -0.8485 -0.8696 H -1.375 -0.8485 0.8696 H 0.6363 -2.3574 -0.8766 H 0.6363 -2.3574 0.8766 H 0.7078 -0.1475 2.1524 H 2.1913 0.224 1.289 H 0.8802 1.3639 1.2793 H 2.1913 0.224 -1.289 H 0.7078 -0.1475 -2.1524 H 0.8802 1.3639 -1.2793 H 2.0818 -1.9047 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4208 estimate D2E/DX2 ! ! R2 R(1,8) 0.982 estimate D2E/DX2 ! ! R3 R(2,4) 1.5179 estimate D2E/DX2 ! ! R4 R(2,5) 1.5111 estimate D2E/DX2 ! ! R5 R(2,6) 1.5082 estimate D2E/DX2 ! ! R6 R(2,7) 1.5082 estimate D2E/DX2 ! ! R7 R(3,4) 1.5544 estimate D2E/DX2 ! ! R8 R(3,9) 1.0897 estimate D2E/DX2 ! ! R9 R(3,10) 1.0897 estimate D2E/DX2 ! ! R10 R(4,11) 1.0961 estimate D2E/DX2 ! ! R11 R(4,12) 1.0961 estimate D2E/DX2 ! ! R12 R(5,13) 1.0937 estimate D2E/DX2 ! ! R13 R(5,14) 1.0937 estimate D2E/DX2 ! ! R14 R(5,21) 1.095 estimate D2E/DX2 ! ! R15 R(6,15) 1.0942 estimate D2E/DX2 ! ! R16 R(6,16) 1.0933 estimate D2E/DX2 ! ! R17 R(6,17) 1.0921 estimate D2E/DX2 ! ! R18 R(7,18) 1.0933 estimate D2E/DX2 ! ! R19 R(7,19) 1.0942 estimate D2E/DX2 ! ! R20 R(7,20) 1.0921 estimate D2E/DX2 ! ! A1 A(3,1,8) 103.5821 estimate D2E/DX2 ! ! A2 A(4,2,5) 109.479 estimate D2E/DX2 ! ! A3 A(4,2,6) 110.9501 estimate D2E/DX2 ! ! A4 A(4,2,7) 110.9501 estimate D2E/DX2 ! ! A5 A(5,2,6) 107.8617 estimate D2E/DX2 ! ! A6 A(5,2,7) 107.8617 estimate D2E/DX2 ! ! A7 A(6,2,7) 109.6359 estimate D2E/DX2 ! ! A8 A(1,3,4) 113.3695 estimate D2E/DX2 ! ! A9 A(1,3,9) 106.3697 estimate D2E/DX2 ! ! A10 A(1,3,10) 106.3697 estimate D2E/DX2 ! ! A11 A(4,3,9) 110.8736 estimate D2E/DX2 ! ! A12 A(4,3,10) 110.8736 estimate D2E/DX2 ! ! A13 A(9,3,10) 108.7281 estimate D2E/DX2 ! ! A14 A(2,4,3) 118.4899 estimate D2E/DX2 ! ! A15 A(2,4,11) 110.1259 estimate D2E/DX2 ! ! A16 A(2,4,12) 110.1259 estimate D2E/DX2 ! ! A17 A(3,4,11) 106.0956 estimate D2E/DX2 ! ! A18 A(3,4,12) 106.0956 estimate D2E/DX2 ! ! A19 A(11,4,12) 105.0009 estimate D2E/DX2 ! ! A20 A(2,5,13) 112.4686 estimate D2E/DX2 ! ! A21 A(2,5,14) 112.4686 estimate D2E/DX2 ! ! A22 A(2,5,21) 112.5006 estimate D2E/DX2 ! ! A23 A(13,5,14) 106.5419 estimate D2E/DX2 ! ! A24 A(13,5,21) 106.1831 estimate D2E/DX2 ! ! A25 A(14,5,21) 106.1831 estimate D2E/DX2 ! ! A26 A(2,6,15) 112.0156 estimate D2E/DX2 ! ! A27 A(2,6,16) 112.6803 estimate D2E/DX2 ! ! A28 A(2,6,17) 112.848 estimate D2E/DX2 ! ! A29 A(15,6,16) 106.8019 estimate D2E/DX2 ! ! A30 A(15,6,17) 106.6862 estimate D2E/DX2 ! ! A31 A(16,6,17) 105.3064 estimate D2E/DX2 ! ! A32 A(2,7,18) 112.6803 estimate D2E/DX2 ! ! A33 A(2,7,19) 112.0156 estimate D2E/DX2 ! ! A34 A(2,7,20) 112.848 estimate D2E/DX2 ! ! A35 A(18,7,19) 106.8019 estimate D2E/DX2 ! ! A36 A(18,7,20) 105.3064 estimate D2E/DX2 ! ! A37 A(19,7,20) 106.6862 estimate D2E/DX2 ! ! D1 D(8,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,3,9) 57.8947 estimate D2E/DX2 ! ! D3 D(8,1,3,10) -57.8947 estimate D2E/DX2 ! ! D4 D(5,2,4,3) 180.0 estimate D2E/DX2 ! ! D5 D(5,2,4,11) -57.6668 estimate D2E/DX2 ! ! D6 D(5,2,4,12) 57.6668 estimate D2E/DX2 ! ! D7 D(6,2,4,3) 61.0665 estimate D2E/DX2 ! ! D8 D(6,2,4,11) -176.6003 estimate D2E/DX2 ! ! D9 D(6,2,4,12) -61.2667 estimate D2E/DX2 ! ! D10 D(7,2,4,3) -61.0665 estimate D2E/DX2 ! ! D11 D(7,2,4,11) 61.2667 estimate D2E/DX2 ! ! D12 D(7,2,4,12) 176.6003 estimate D2E/DX2 ! ! D13 D(4,2,5,13) 60.1476 estimate D2E/DX2 ! ! D14 D(4,2,5,14) -60.1476 estimate D2E/DX2 ! ! D15 D(4,2,5,21) 180.0 estimate D2E/DX2 ! ! D16 D(6,2,5,13) -179.0251 estimate D2E/DX2 ! ! D17 D(6,2,5,14) 60.6797 estimate D2E/DX2 ! ! D18 D(6,2,5,21) -59.1727 estimate D2E/DX2 ! ! D19 D(7,2,5,13) -60.6797 estimate D2E/DX2 ! ! D20 D(7,2,5,14) 179.0251 estimate D2E/DX2 ! ! D21 D(7,2,5,21) 59.1727 estimate D2E/DX2 ! ! D22 D(4,2,6,15) 56.3787 estimate D2E/DX2 ! ! D23 D(4,2,6,16) 176.8368 estimate D2E/DX2 ! ! D24 D(4,2,6,17) -64.0491 estimate D2E/DX2 ! ! D25 D(5,2,6,15) -63.5239 estimate D2E/DX2 ! ! D26 D(5,2,6,16) 56.9341 estimate D2E/DX2 ! ! D27 D(5,2,6,17) 176.0482 estimate D2E/DX2 ! ! D28 D(7,2,6,15) 179.2741 estimate D2E/DX2 ! ! D29 D(7,2,6,16) -60.2678 estimate D2E/DX2 ! ! D30 D(7,2,6,17) 58.8462 estimate D2E/DX2 ! ! D31 D(4,2,7,18) -176.8368 estimate D2E/DX2 ! ! D32 D(4,2,7,19) -56.3787 estimate D2E/DX2 ! ! D33 D(4,2,7,20) 64.0491 estimate D2E/DX2 ! ! D34 D(5,2,7,18) -56.9341 estimate D2E/DX2 ! ! D35 D(5,2,7,19) 63.5239 estimate D2E/DX2 ! ! D36 D(5,2,7,20) -176.0482 estimate D2E/DX2 ! ! D37 D(6,2,7,18) 60.2678 estimate D2E/DX2 ! ! D38 D(6,2,7,19) -179.2741 estimate D2E/DX2 ! ! D39 D(6,2,7,20) -58.8462 estimate D2E/DX2 ! ! D40 D(1,3,4,2) 180.0 estimate D2E/DX2 ! ! D41 D(1,3,4,11) 55.6622 estimate D2E/DX2 ! ! D42 D(1,3,4,12) -55.6622 estimate D2E/DX2 ! ! D43 D(9,3,4,2) -60.4381 estimate D2E/DX2 ! ! D44 D(9,3,4,11) 175.2241 estimate D2E/DX2 ! ! D45 D(9,3,4,12) 63.8997 estimate D2E/DX2 ! ! D46 D(10,3,4,2) 60.4381 estimate D2E/DX2 ! ! D47 D(10,3,4,11) -63.8997 estimate D2E/DX2 ! ! D48 D(10,3,4,12) -175.2241 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 3.877864 0.000000 3 C 1.420839 2.640244 0.000000 4 C 2.487361 1.517872 1.554384 0.000000 5 C 4.955333 1.511074 3.927277 2.473246 0.000000 6 C 4.425670 1.508212 3.133764 2.493134 2.440511 7 C 4.425670 1.508212 3.133764 2.493134 2.440511 8 H 0.981983 4.541106 1.907455 3.288600 5.753830 9 H 2.019607 2.930393 1.089653 2.193272 4.293769 10 H 2.019607 2.930393 1.089653 2.193272 4.293769 11 H 2.669465 2.156455 2.135943 1.096100 2.697236 12 H 2.669465 2.156455 2.135943 1.096100 2.697236 13 H 5.093740 2.177813 4.231405 2.749501 1.093737 14 H 5.093740 2.177813 4.231405 2.749501 1.093737 15 H 4.514010 2.170096 3.434479 2.739183 2.733132 16 H 5.491297 2.177523 4.160239 3.463482 2.688981 17 H 4.186073 2.178672 2.867636 2.810571 3.421874 18 H 5.491297 2.177523 4.160239 3.463482 2.688981 19 H 4.514010 2.170096 3.434479 2.739183 2.733132 20 H 4.186073 2.178672 2.867636 2.810571 3.421874 21 H 5.932929 2.179164 4.794538 3.449904 1.094987 6 7 8 9 10 6 C 0.000000 7 C 2.465400 0.000000 8 H 4.923651 4.923651 0.000000 9 H 2.861018 3.542900 2.186160 0.000000 10 H 3.542900 2.861018 2.186160 1.771200 0.000000 11 H 3.444262 2.752293 3.541247 3.054435 2.499820 12 H 2.752293 3.444262 3.541247 2.499820 3.054435 13 H 3.421069 2.716869 5.944046 4.826460 4.493267 14 H 2.716869 3.421069 5.944046 4.493267 4.826460 15 H 1.094227 3.436624 5.063978 3.042365 4.108607 16 H 1.093294 2.747925 5.963039 3.879580 4.429141 17 H 1.092134 2.738746 4.477049 2.325448 3.152697 18 H 2.747925 1.093294 5.963039 4.429141 3.879580 19 H 3.436624 1.094227 5.063978 4.108607 3.042365 20 H 2.738746 1.092134 4.477049 3.152697 2.325448 21 H 2.705703 2.705703 6.674344 5.050457 5.050457 11 12 13 14 15 11 H 0.000000 12 H 1.739200 0.000000 13 H 2.514390 3.061261 0.000000 14 H 3.061261 2.514390 1.753200 0.000000 15 H 3.736568 2.544609 3.750148 2.552731 0.000000 16 H 4.304452 3.747619 3.710994 3.041665 1.756202 17 H 3.820787 3.185670 4.307606 3.750964 1.753954 18 H 3.747619 4.304452 3.041665 3.710994 3.765902 19 H 2.544609 3.736568 2.552731 3.750148 4.304800 20 H 3.185670 3.820787 3.750964 4.307606 3.753747 21 H 3.717691 3.717691 1.750096 1.750096 3.099751 16 17 18 19 20 16 H 0.000000 17 H 1.737369 0.000000 18 H 2.578000 3.100729 0.000000 19 H 3.765902 3.753747 1.756202 0.000000 20 H 3.100729 2.558600 1.737369 1.753954 0.000000 21 H 2.490959 3.710013 2.490959 3.099751 3.710013 21 21 H 0.000000 Framework group CS[SG(C3H2NO),X(C2H12)] Deg. of freedom 32 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.712980 2.441531 0.000000 2 7 0 -0.618930 -0.656860 0.000000 3 6 0 1.388359 1.058272 0.000000 4 6 0 -0.141639 0.784018 0.000000 5 6 0 -2.129699 -0.687228 0.000000 6 6 0 -0.141639 -1.383047 1.232700 7 6 0 -0.141639 -1.383047 -1.232700 8 1 0 2.694942 2.447957 0.000000 9 1 0 1.859147 0.632343 0.885600 10 1 0 1.859147 0.632343 -0.885600 11 1 0 -0.545569 1.315122 -0.869600 12 1 0 -0.545569 1.315122 0.869600 13 1 0 -2.557727 -0.192632 -0.876600 14 1 0 -2.557727 -0.192632 0.876600 15 1 0 -0.456449 -0.880672 2.152400 16 1 0 -0.515646 -2.408835 1.289000 17 1 0 0.946047 -1.469788 1.279300 18 1 0 -0.515646 -2.408835 -1.289000 19 1 0 -0.456449 -0.880672 -2.152400 20 1 0 0.946047 -1.469788 -1.279300 21 1 0 -2.528328 -1.707077 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3031856 1.3694020 1.3575403 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3614168935 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.76D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -328.664232161 A.U. after 13 cycles Convg = 0.3206D-08 -V/T = 2.0101 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.28718 -14.65726 -10.41315 -10.41147 -10.41147 Alpha occ. eigenvalues -- -10.41110 -10.39686 -1.19502 -1.16065 -0.93795 Alpha occ. eigenvalues -- -0.92243 -0.91979 -0.83778 -0.77833 -0.70831 Alpha occ. eigenvalues -- -0.70325 -0.68800 -0.63952 -0.63929 -0.60871 Alpha occ. eigenvalues -- -0.59592 -0.57613 -0.57515 -0.57186 -0.57164 Alpha occ. eigenvalues -- -0.56029 -0.54587 -0.48042 -0.40821 Alpha virt. eigenvalues -- -0.12155 -0.08791 -0.06940 -0.06343 -0.06065 Alpha virt. eigenvalues -- -0.04992 -0.04246 -0.04215 -0.02061 -0.01732 Alpha virt. eigenvalues -- -0.00400 0.00416 0.00909 0.01882 0.02520 Alpha virt. eigenvalues -- 0.03912 0.04182 0.07057 0.07339 0.09412 Alpha virt. eigenvalues -- 0.29151 0.29240 0.31424 0.32165 0.32443 Alpha virt. eigenvalues -- 0.37505 0.39958 0.46091 0.46298 0.50007 Alpha virt. eigenvalues -- 0.51779 0.52377 0.56762 0.58179 0.62438 Alpha virt. eigenvalues -- 0.65911 0.66045 0.67402 0.69168 0.71092 Alpha virt. eigenvalues -- 0.71157 0.72322 0.73328 0.74513 0.75017 Alpha virt. eigenvalues -- 0.76750 0.77245 0.78391 0.79077 0.79378 Alpha virt. eigenvalues -- 0.80990 0.82361 0.83643 0.86223 0.97732 Alpha virt. eigenvalues -- 1.04715 1.08225 1.15865 1.16661 1.27714 Alpha virt. eigenvalues -- 1.29519 1.30764 1.35677 1.42497 1.50842 Alpha virt. eigenvalues -- 1.51583 1.55799 1.60211 1.64697 1.65467 Alpha virt. eigenvalues -- 1.67731 1.70041 1.71874 1.76317 1.80386 Alpha virt. eigenvalues -- 1.84021 1.85688 1.87690 1.90149 1.94249 Alpha virt. eigenvalues -- 1.98884 2.04392 2.05404 2.05667 2.06295 Alpha virt. eigenvalues -- 2.07930 2.18994 2.19433 2.22660 2.28012 Alpha virt. eigenvalues -- 2.33830 2.40656 2.49249 2.50232 2.53057 Alpha virt. eigenvalues -- 2.59348 2.74225 3.60495 3.88851 4.06978 Alpha virt. eigenvalues -- 4.09434 4.09550 4.17715 4.29928 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.599685 2 N -0.355251 3 C -0.047960 4 C -0.185429 5 C -0.352294 6 C -0.358681 7 C -0.358681 8 H 0.427167 9 H 0.158409 10 H 0.158409 11 H 0.225063 12 H 0.225063 13 H 0.230772 14 H 0.230772 15 H 0.230408 16 H 0.228698 17 H 0.228035 18 H 0.228698 19 H 0.230408 20 H 0.228035 21 H 0.228042 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.172517 2 N -0.355251 3 C 0.268858 4 C 0.264698 5 C 0.337292 6 C 0.328460 7 C 0.328460 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 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 999.7098 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2956 Y= -3.9488 Z= -0.0000 Tot= 4.1559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.043037147 RMS 0.007491154 Step number 1 out of a maximum of 115 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 0.00260 0.00260 Eigenvalues --- 0.01416 0.02877 0.04358 0.04560 0.04680 Eigenvalues --- 0.04758 0.05152 0.05152 0.05167 0.05167 Eigenvalues --- 0.05168 0.05182 0.05182 0.05483 0.09304 Eigenvalues --- 0.11925 0.12868 0.14022 0.14352 0.14409 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21967 0.22079 0.27282 0.30572 0.31243 Eigenvalues --- 0.31531 0.31531 0.34117 0.34117 0.34243 Eigenvalues --- 0.34329 0.34329 0.34384 0.34384 0.34435 Eigenvalues --- 0.34435 0.34567 0.34567 0.34853 0.34853 Eigenvalues --- 0.42334 0.510021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=4.488D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.202D-02. Angle between NR and scaled steps= 9.55 degrees. Angle between quadratic step and forces= 13.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06498508 RMS(Int)= 0.00272452 Iteration 2 RMS(Cart)= 0.00327828 RMS(Int)= 0.00090941 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00090941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68500 -0.00012 0.00000 -0.00024 -0.00024 2.68475 R2 1.85568 -0.01137 0.00000 -0.01953 -0.01953 1.83615 R3 2.86836 -0.00931 0.00000 -0.02464 -0.02464 2.84372 R4 2.85552 -0.00812 0.00000 -0.02111 -0.02111 2.83441 R5 2.85011 -0.00675 0.00000 -0.01743 -0.01743 2.83268 R6 2.85011 -0.00675 0.00000 -0.01743 -0.01743 2.83268 R7 2.93736 -0.01432 0.00000 -0.04153 -0.04153 2.89583 R8 2.05915 0.00709 0.00000 0.01686 0.01686 2.07601 R9 2.05915 0.00709 0.00000 0.01686 0.01686 2.07601 R10 2.07133 -0.00092 0.00000 -0.00223 -0.00223 2.06909 R11 2.07133 -0.00092 0.00000 -0.00223 -0.00223 2.06909 R12 2.06686 -0.00082 0.00000 -0.00197 -0.00197 2.06489 R13 2.06686 -0.00082 0.00000 -0.00197 -0.00197 2.06489 R14 2.06923 -0.00178 0.00000 -0.00429 -0.00429 2.06493 R15 2.06779 -0.00131 0.00000 -0.00315 -0.00315 2.06464 R16 2.06603 -0.00057 0.00000 -0.00137 -0.00137 2.06466 R17 2.06383 -0.00042 0.00000 -0.00101 -0.00101 2.06282 R18 2.06603 -0.00057 0.00000 -0.00137 -0.00137 2.06466 R19 2.06779 -0.00131 0.00000 -0.00315 -0.00315 2.06464 R20 2.06383 -0.00042 0.00000 -0.00101 -0.00101 2.06282 A1 1.80785 0.01101 0.00000 0.04745 0.04745 1.85530 A2 1.91077 -0.00295 0.00000 -0.01666 -0.01664 1.89413 A3 1.93644 0.00054 0.00000 0.00074 0.00077 1.93721 A4 1.93644 0.00054 0.00000 0.00074 0.00077 1.93721 A5 1.88254 0.00158 0.00000 0.00919 0.00917 1.89171 A6 1.88254 0.00158 0.00000 0.00919 0.00917 1.89171 A7 1.91351 -0.00125 0.00000 -0.00279 -0.00285 1.91066 A8 1.97867 -0.04304 0.00000 -0.14753 -0.14736 1.83132 A9 1.85650 0.02069 0.00000 0.08040 0.07772 1.93423 A10 1.85650 0.02069 0.00000 0.08040 0.07772 1.93423 A11 1.93511 0.00359 0.00000 -0.00047 0.00105 1.93616 A12 1.93511 0.00359 0.00000 -0.00047 0.00105 1.93616 A13 1.89766 -0.00342 0.00000 -0.00300 -0.00568 1.89198 A14 2.06804 -0.01163 0.00000 -0.04286 -0.04271 2.02533 A15 1.92206 -0.00285 0.00000 -0.02636 -0.02581 1.89625 A16 1.92206 -0.00285 0.00000 -0.02636 -0.02581 1.89625 A17 1.85172 0.00907 0.00000 0.04331 0.04218 1.89389 A18 1.85172 0.00907 0.00000 0.04331 0.04218 1.89389 A19 1.83261 0.00114 0.00000 0.01971 0.01791 1.85052 A20 1.96295 -0.00897 0.00000 -0.03880 -0.03959 1.92336 A21 1.96295 -0.00897 0.00000 -0.03880 -0.03959 1.92336 A22 1.96351 -0.01053 0.00000 -0.04512 -0.04595 1.91756 A23 1.85951 0.00977 0.00000 0.04160 0.04086 1.90037 A24 1.85325 0.01084 0.00000 0.04696 0.04615 1.89939 A25 1.85325 0.01084 0.00000 0.04696 0.04615 1.89939 A26 1.95504 -0.00782 0.00000 -0.03452 -0.03527 1.91977 A27 1.96664 -0.01074 0.00000 -0.04628 -0.04710 1.91955 A28 1.96957 -0.00894 0.00000 -0.03774 -0.03841 1.93116 A29 1.86404 0.00976 0.00000 0.04064 0.03978 1.90382 A30 1.86203 0.00930 0.00000 0.04011 0.03951 1.90154 A31 1.83794 0.01132 0.00000 0.05022 0.04950 1.88745 A32 1.96664 -0.01074 0.00000 -0.04628 -0.04710 1.91955 A33 1.95504 -0.00782 0.00000 -0.03452 -0.03527 1.91977 A34 1.96957 -0.00894 0.00000 -0.03774 -0.03841 1.93116 A35 1.86404 0.00976 0.00000 0.04064 0.03978 1.90382 A36 1.83794 0.01132 0.00000 0.05022 0.04950 1.88745 A37 1.86203 0.00930 0.00000 0.04011 0.03951 1.90154 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.01045 0.00773 0.00000 0.03592 0.04022 1.05067 D3 -1.01045 -0.00773 0.00000 -0.03592 -0.04022 -1.05067 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.00648 0.00096 0.00000 0.00332 0.00358 -1.00289 D6 1.00648 -0.00096 0.00000 -0.00332 -0.00358 1.00289 D7 1.06581 -0.00042 0.00000 -0.00127 -0.00128 1.06453 D8 -3.08226 0.00054 0.00000 0.00205 0.00230 -3.07996 D9 -1.06931 -0.00138 0.00000 -0.00458 -0.00486 -1.07417 D10 -1.06581 0.00042 0.00000 0.00127 0.00128 -1.06453 D11 1.06931 0.00138 0.00000 0.00458 0.00486 1.07417 D12 3.08226 -0.00054 0.00000 -0.00205 -0.00230 3.07996 D13 1.04977 -0.00011 0.00000 -0.00092 -0.00094 1.04883 D14 -1.04977 0.00011 0.00000 0.00092 0.00094 -1.04883 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -3.12458 -0.00023 0.00000 -0.00424 -0.00430 -3.12888 D17 1.05906 -0.00000 0.00000 -0.00239 -0.00241 1.05665 D18 -1.03276 -0.00012 0.00000 -0.00332 -0.00336 -1.03612 D19 -1.05906 0.00000 0.00000 0.00239 0.00241 -1.05665 D20 3.12458 0.00023 0.00000 0.00424 0.00430 3.12888 D21 1.03276 0.00012 0.00000 0.00332 0.00336 1.03612 D22 0.98399 -0.00063 0.00000 -0.00297 -0.00304 0.98095 D23 3.08639 -0.00128 0.00000 -0.00823 -0.00820 3.07819 D24 -1.11787 -0.00063 0.00000 -0.00302 -0.00299 -1.12086 D25 -1.10870 0.00167 0.00000 0.01121 0.01114 -1.09757 D26 0.99369 0.00102 0.00000 0.00595 0.00598 0.99967 D27 3.07262 0.00166 0.00000 0.01116 0.01119 3.08381 D28 3.12892 -0.00043 0.00000 -0.00345 -0.00351 3.12541 D29 -1.05187 -0.00108 0.00000 -0.00871 -0.00867 -1.06054 D30 1.02706 -0.00043 0.00000 -0.00350 -0.00346 1.02360 D31 -3.08639 0.00128 0.00000 0.00823 0.00820 -3.07819 D32 -0.98399 0.00063 0.00000 0.00297 0.00304 -0.98095 D33 1.11787 0.00063 0.00000 0.00302 0.00299 1.12086 D34 -0.99369 -0.00102 0.00000 -0.00595 -0.00598 -0.99967 D35 1.10870 -0.00167 0.00000 -0.01121 -0.01114 1.09757 D36 -3.07262 -0.00166 0.00000 -0.01116 -0.01119 -3.08381 D37 1.05187 0.00108 0.00000 0.00871 0.00867 1.06054 D38 -3.12892 0.00043 0.00000 0.00345 0.00351 -3.12541 D39 -1.02706 0.00043 0.00000 0.00350 0.00346 -1.02360 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.97149 0.00447 0.00000 0.02936 0.03017 1.00166 D42 -0.97149 -0.00447 0.00000 -0.02936 -0.03017 -1.00166 D43 -1.05484 -0.00025 0.00000 0.00222 0.00288 -1.05196 D44 3.05824 0.00422 0.00000 0.03158 0.03305 3.09129 D45 1.11526 -0.00472 0.00000 -0.02715 -0.02728 1.08798 D46 1.05484 0.00025 0.00000 -0.00222 -0.00288 1.05196 D47 -1.11526 0.00472 0.00000 0.02715 0.02728 -1.08798 D48 -3.05824 -0.00422 0.00000 -0.03158 -0.03305 -3.09129 Item Value Threshold Converged? Maximum Force 0.043037 0.002500 NO RMS Force 0.007491 0.001667 NO Maximum Displacement 0.326661 0.010000 NO RMS Displacement 0.066081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 3.738090 0.000000 3 C 1.420711 2.576371 0.000000 4 C 2.342704 1.504834 1.532409 0.000000 5 C 4.771198 1.499903 3.857344 2.438959 0.000000 6 C 4.308091 1.498987 3.058579 2.475442 2.432095 7 C 4.308091 1.498987 3.058579 2.475442 2.432095 8 H 0.971646 4.473917 1.933243 3.191290 5.629091 9 H 2.082050 2.861878 1.098576 2.181310 4.218859 10 H 2.082050 2.861878 1.098576 2.181310 4.218859 11 H 2.543777 2.125327 2.147693 1.094918 2.635816 12 H 2.543777 2.125327 2.147693 1.094918 2.635816 13 H 4.861163 2.139052 4.128933 2.678820 1.092694 14 H 4.861163 2.139052 4.128933 2.678820 1.092694 15 H 4.367470 2.135567 3.353387 2.690658 2.692623 16 H 5.367279 2.135412 4.074148 3.423857 2.645999 17 H 4.074117 2.143013 2.754479 2.764074 3.395263 18 H 5.367279 2.135412 4.074148 3.423857 2.645999 19 H 4.367470 2.135567 3.353387 2.690658 2.692623 20 H 4.074117 2.143013 2.754479 2.764074 3.395263 21 H 5.738671 2.134888 4.692054 3.397700 1.092715 6 7 8 9 10 6 C 0.000000 7 C 2.447858 0.000000 8 H 4.890006 4.890006 0.000000 9 H 2.763821 3.464237 2.305453 0.000000 10 H 3.464237 2.763821 2.305453 1.782061 0.000000 11 H 3.413880 2.715290 3.437467 3.069736 2.511197 12 H 2.715290 3.413880 3.437467 2.511197 3.069736 13 H 3.393363 2.676369 5.755352 4.728538 4.380731 14 H 2.676369 3.393363 5.755352 4.380731 4.728538 15 H 1.092561 3.403035 4.989415 2.950797 4.033484 16 H 1.092570 2.694568 5.937141 3.782850 4.327444 17 H 1.091598 2.687012 4.458900 2.190649 3.031122 18 H 2.694568 1.092570 5.937141 4.327444 3.782850 19 H 3.403035 1.092561 4.989415 4.033484 2.950797 20 H 2.687012 1.091598 4.458900 3.031122 2.190649 21 H 2.661675 2.661675 6.548004 4.933789 4.933789 11 12 13 14 15 11 H 0.000000 12 H 1.749192 0.000000 13 H 2.405016 2.982269 0.000000 14 H 2.982269 2.405016 1.777864 0.000000 15 H 3.677471 2.470117 3.695600 2.472544 0.000000 16 H 4.238670 3.692014 3.654541 2.991530 1.779843 17 H 3.763562 3.139521 4.247042 3.695800 1.777607 18 H 3.692014 4.238670 2.991530 3.654541 3.699294 19 H 2.470117 3.677471 2.472544 3.695600 4.243285 20 H 3.139521 3.763562 3.695800 4.247042 3.689174 21 H 3.644130 3.644130 1.777261 1.777261 3.044283 16 17 18 19 20 16 H 0.000000 17 H 1.768628 0.000000 18 H 2.478489 3.038409 0.000000 19 H 3.699294 3.689174 1.779843 0.000000 20 H 3.038409 2.462743 1.768628 1.777607 0.000000 21 H 2.405176 3.654612 2.405176 3.044283 3.654612 21 21 H 0.000000 Framework group CS[SG(C3H2NO),X(C2H12)] Deg. of freedom 32 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.580467 2.398408 0.000000 2 7 0 -0.592634 -0.643129 0.000000 3 6 0 1.400722 0.989114 0.000000 4 6 0 -0.118018 0.784900 0.000000 5 6 0 -2.092532 -0.646818 0.000000 6 6 0 -0.118018 -1.366800 1.223929 7 6 0 -0.118018 -1.366800 -1.223929 8 1 0 2.540065 2.550949 0.000000 9 1 0 1.857533 0.537164 0.891030 10 1 0 1.857533 0.537164 -0.891030 11 1 0 -0.537125 1.293109 -0.874596 12 1 0 -0.537125 1.293109 0.874596 13 1 0 -2.471097 -0.136455 -0.888932 14 1 0 -2.471097 -0.136455 0.888932 15 1 0 -0.445526 -0.837141 2.121642 16 1 0 -0.524483 -2.380832 1.239245 17 1 0 0.971289 -1.437090 1.231372 18 1 0 -0.524483 -2.380832 -1.239245 19 1 0 -0.445526 -0.837141 -2.121642 20 1 0 0.971289 -1.437090 -1.231372 21 1 0 -2.461365 -1.675403 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3174270 1.4504896 1.4290313 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.1818495401 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -328.677997761 A.U. after 11 cycles Convg = 0.5275D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009974407 RMS 0.002357163 Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.47D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00260 0.00260 Eigenvalues --- 0.01416 0.03110 0.04369 0.04696 0.04841 Eigenvalues --- 0.05063 0.05549 0.05568 0.05569 0.05580 Eigenvalues --- 0.05621 0.05626 0.05629 0.05718 0.08956 Eigenvalues --- 0.11306 0.12581 0.13399 0.14051 0.14302 Eigenvalues --- 0.14613 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16270 Eigenvalues --- 0.20435 0.24054 0.27464 0.30912 0.31364 Eigenvalues --- 0.31531 0.34071 0.34117 0.34198 0.34235 Eigenvalues --- 0.34322 0.34329 0.34384 0.34393 0.34435 Eigenvalues --- 0.34443 0.34567 0.34589 0.34853 0.36029 Eigenvalues --- 0.42754 0.510311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.676 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.26852 -0.26852 Cosine: 0.676 > 0.500 Length: 1.479 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.06181018 RMS(Int)= 0.00240683 Iteration 2 RMS(Cart)= 0.00269245 RMS(Int)= 0.00035119 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00035119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68475 -0.00498 -0.00007 -0.01487 -0.01494 2.66982 R2 1.83615 -0.00114 -0.00525 0.00106 -0.00418 1.83196 R3 2.84372 0.00714 -0.00662 0.03517 0.02856 2.87228 R4 2.83441 0.00393 -0.00567 0.02070 0.01503 2.84944 R5 2.83268 0.00392 -0.00468 0.01967 0.01499 2.84767 R6 2.83268 0.00392 -0.00468 0.01967 0.01499 2.84767 R7 2.89583 -0.00021 -0.01115 0.00872 -0.00244 2.89340 R8 2.07601 0.00054 0.00453 -0.00170 0.00282 2.07883 R9 2.07601 0.00054 0.00453 -0.00170 0.00282 2.07883 R10 2.06909 -0.00077 -0.00060 -0.00237 -0.00297 2.06612 R11 2.06909 -0.00077 -0.00060 -0.00237 -0.00297 2.06612 R12 2.06489 -0.00085 -0.00053 -0.00271 -0.00324 2.06166 R13 2.06489 -0.00085 -0.00053 -0.00271 -0.00324 2.06166 R14 2.06493 -0.00083 -0.00115 -0.00215 -0.00330 2.06163 R15 2.06464 -0.00073 -0.00085 -0.00201 -0.00285 2.06179 R16 2.06466 -0.00074 -0.00037 -0.00242 -0.00279 2.06187 R17 2.06282 -0.00136 -0.00027 -0.00476 -0.00503 2.05779 R18 2.06466 -0.00074 -0.00037 -0.00242 -0.00279 2.06187 R19 2.06464 -0.00073 -0.00085 -0.00201 -0.00285 2.06179 R20 2.06282 -0.00136 -0.00027 -0.00476 -0.00503 2.05779 A1 1.85530 0.00759 0.01274 0.04671 0.05945 1.91475 A2 1.89413 -0.00147 -0.00447 -0.01519 -0.01961 1.87451 A3 1.93721 0.00062 0.00021 0.00898 0.00910 1.94632 A4 1.93721 0.00062 0.00021 0.00898 0.00910 1.94632 A5 1.89171 0.00038 0.00246 -0.00334 -0.00085 1.89086 A6 1.89171 0.00038 0.00246 -0.00334 -0.00085 1.89086 A7 1.91066 -0.00054 -0.00076 0.00316 0.00230 1.91296 A8 1.83132 -0.00997 -0.03957 -0.02327 -0.06274 1.76857 A9 1.93423 0.00357 0.02087 -0.00353 0.01651 1.95073 A10 1.93423 0.00357 0.02087 -0.00353 0.01651 1.95073 A11 1.93616 0.00209 0.00028 0.01329 0.01394 1.95010 A12 1.93616 0.00209 0.00028 0.01330 0.01394 1.95010 A13 1.89198 -0.00133 -0.00153 0.00335 0.00074 1.89272 A14 2.02533 0.00577 -0.01147 0.04063 0.02943 2.05476 A15 1.89625 -0.00381 -0.00693 -0.02728 -0.03426 1.86199 A16 1.89625 -0.00381 -0.00693 -0.02728 -0.03426 1.86199 A17 1.89389 -0.00042 0.01133 -0.00526 0.00602 1.89992 A18 1.89389 -0.00042 0.01133 -0.00526 0.00602 1.89992 A19 1.85052 0.00252 0.00481 0.02394 0.02760 1.87812 A20 1.92336 -0.00323 -0.01063 -0.01486 -0.02604 1.89732 A21 1.92336 -0.00323 -0.01063 -0.01486 -0.02604 1.89732 A22 1.91756 -0.00255 -0.01234 -0.00561 -0.01840 1.89916 A23 1.90037 0.00308 0.01097 0.01043 0.02075 1.92112 A24 1.89939 0.00307 0.01239 0.01286 0.02479 1.92418 A25 1.89939 0.00307 0.01239 0.01286 0.02479 1.92418 A26 1.91977 -0.00268 -0.00947 -0.01212 -0.02210 1.89767 A27 1.91955 -0.00356 -0.01265 -0.01534 -0.02853 1.89101 A28 1.93116 -0.00247 -0.01031 -0.00671 -0.01741 1.91375 A29 1.90382 0.00284 0.01068 0.00811 0.01809 1.92191 A30 1.90154 0.00278 0.01061 0.01231 0.02258 1.92412 A31 1.88745 0.00333 0.01329 0.01466 0.02753 1.91497 A32 1.91955 -0.00356 -0.01265 -0.01534 -0.02853 1.89101 A33 1.91977 -0.00268 -0.00947 -0.01212 -0.02210 1.89767 A34 1.93116 -0.00247 -0.01031 -0.00671 -0.01741 1.91375 A35 1.90382 0.00284 0.01068 0.00811 0.01809 1.92191 A36 1.88745 0.00333 0.01329 0.01466 0.02753 1.91497 A37 1.90154 0.00278 0.01061 0.01231 0.02258 1.92412 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 1.05067 0.00153 0.01080 -0.00023 0.01186 1.06253 D3 -1.05067 -0.00153 -0.01080 0.00023 -0.01186 -1.06253 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 -1.00289 0.00053 0.00096 0.00029 0.00104 -1.00185 D6 1.00289 -0.00053 -0.00096 -0.00029 -0.00104 1.00185 D7 1.06453 0.00009 -0.00034 0.00823 0.00793 1.07245 D8 -3.07996 0.00061 0.00062 0.00853 0.00897 -3.07099 D9 -1.07417 -0.00044 -0.00131 0.00794 0.00689 -1.06729 D10 -1.06453 -0.00009 0.00034 -0.00823 -0.00793 -1.07245 D11 1.07417 0.00044 0.00131 -0.00794 -0.00689 1.06729 D12 3.07996 -0.00061 -0.00062 -0.00853 -0.00897 3.07099 D13 1.04883 -0.00016 -0.00025 -0.00302 -0.00323 1.04560 D14 -1.04883 0.00016 0.00025 0.00302 0.00323 -1.04560 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -3.12888 -0.00004 -0.00116 -0.00304 -0.00412 -3.13300 D17 1.05665 0.00027 -0.00065 0.00301 0.00233 1.05898 D18 -1.03612 0.00011 -0.00090 -0.00001 -0.00089 -1.03701 D19 -1.05665 -0.00027 0.00065 -0.00301 -0.00233 -1.05898 D20 3.12888 0.00004 0.00116 0.00304 0.00412 3.13300 D21 1.03612 -0.00011 0.00090 0.00001 0.00089 1.03701 D22 0.98095 -0.00059 -0.00082 -0.05500 -0.05593 0.92503 D23 3.07819 -0.00102 -0.00220 -0.06233 -0.06446 3.01373 D24 -1.12086 -0.00072 -0.00080 -0.05816 -0.05894 -1.17980 D25 -1.09757 0.00061 0.00299 -0.03965 -0.03675 -1.13431 D26 0.99967 0.00018 0.00161 -0.04698 -0.04529 0.95439 D27 3.08381 0.00048 0.00300 -0.04280 -0.03977 3.04404 D28 3.12541 0.00024 -0.00094 -0.03549 -0.03653 3.08888 D29 -1.06054 -0.00019 -0.00233 -0.04281 -0.04507 -1.10560 D30 1.02360 0.00011 -0.00093 -0.03864 -0.03955 0.98405 D31 -3.07819 0.00102 0.00220 0.06233 0.06446 -3.01373 D32 -0.98095 0.00059 0.00082 0.05500 0.05593 -0.92503 D33 1.12086 0.00072 0.00080 0.05816 0.05894 1.17980 D34 -0.99967 -0.00018 -0.00161 0.04698 0.04529 -0.95439 D35 1.09757 -0.00061 -0.00299 0.03965 0.03675 1.13431 D36 -3.08381 -0.00048 -0.00300 0.04280 0.03977 -3.04404 D37 1.06054 0.00019 0.00233 0.04281 0.04507 1.10560 D38 -3.12541 -0.00024 0.00094 0.03549 0.03653 -3.08888 D39 -1.02360 -0.00011 0.00093 0.03864 0.03955 -0.98405 D40 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D41 1.00166 0.00127 0.00810 0.01134 0.01962 1.02128 D42 -1.00166 -0.00127 -0.00810 -0.01134 -0.01962 -1.02128 D43 -1.05196 -0.00056 0.00077 -0.01102 -0.01012 -1.06208 D44 3.09129 0.00071 0.00888 0.00032 0.00950 3.10079 D45 1.08798 -0.00183 -0.00733 -0.02236 -0.02974 1.05823 D46 1.05196 0.00056 -0.00077 0.01102 0.01012 1.06208 D47 -1.08798 0.00183 0.00733 0.02236 0.02974 -1.05823 D48 -3.09129 -0.00071 -0.00888 -0.00032 -0.00950 -3.10079 Item Value Threshold Converged? Maximum Force 0.009974 0.002500 NO RMS Force 0.002357 0.001667 NO Maximum Displacement 0.287491 0.010000 NO RMS Displacement 0.061794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 3.713007 0.000000 3 C 1.412806 2.611558 0.000000 4 C 2.278250 1.519946 1.531120 0.000000 5 C 4.695551 1.507858 3.873931 2.440230 0.000000 6 C 4.329102 1.506922 3.121267 2.502223 2.444228 7 C 4.329102 1.506922 3.121267 2.502223 2.444228 8 H 0.969434 4.508150 1.964565 3.160838 5.599496 9 H 2.087810 2.917987 1.100071 2.191307 4.263722 10 H 2.087810 2.917987 1.100071 2.191307 4.263722 11 H 2.483348 2.111837 2.149854 1.093346 2.600723 12 H 2.483348 2.111837 2.149854 1.093346 2.600723 13 H 4.736286 2.125834 4.103404 2.648683 1.090982 14 H 4.736286 2.125834 4.103404 2.648683 1.090982 15 H 4.317201 2.125325 3.350565 2.671941 2.702295 16 H 5.385308 2.120470 4.145516 3.431402 2.609954 17 H 4.165282 2.135463 2.850173 2.802403 3.395991 18 H 5.385308 2.120470 4.145516 3.431402 2.609954 19 H 4.317201 2.125325 3.350565 2.671941 2.702295 20 H 4.165282 2.135463 2.850173 2.802403 3.395991 21 H 5.672442 2.127171 4.711774 3.394312 1.090967 6 7 8 9 10 6 C 0.000000 7 C 2.462815 0.000000 8 H 4.985968 4.985968 0.000000 9 H 2.857917 3.544534 2.362554 0.000000 10 H 3.544534 2.857917 2.362554 1.784961 0.000000 11 H 3.418609 2.709397 3.390094 3.078977 2.515995 12 H 2.709397 3.418609 3.390094 2.515995 3.078977 13 H 3.392294 2.665292 5.662076 4.730793 4.380483 14 H 2.665292 3.392294 5.662076 4.380483 4.730793 15 H 1.091052 3.405210 4.996350 2.974870 4.048589 16 H 1.091094 2.705427 6.048183 3.900574 4.433559 17 H 1.088938 2.667044 4.641052 2.335338 3.122455 18 H 2.705427 1.091094 6.048183 4.433559 3.900574 19 H 3.405210 1.091052 4.996350 4.048589 2.974870 20 H 2.667044 1.088938 4.641052 3.122455 2.335338 21 H 2.656306 2.656306 6.539947 4.985687 4.985687 11 12 13 14 15 11 H 0.000000 12 H 1.764670 0.000000 13 H 2.334626 2.933594 0.000000 14 H 2.933594 2.334626 1.788148 0.000000 15 H 3.649392 2.421274 3.689256 2.460879 0.000000 16 H 4.211917 3.653596 3.615406 2.936197 1.788792 17 H 3.779769 3.168527 4.228207 3.684309 1.788399 18 H 3.653596 4.211917 2.936197 3.615406 3.703185 19 H 2.421274 3.649392 2.460879 3.689256 4.224864 20 H 3.168527 3.779769 3.684309 4.228207 3.656021 21 H 3.603437 3.603437 1.790049 1.790049 3.056307 16 17 18 19 20 16 H 0.000000 17 H 1.782717 0.000000 18 H 2.488554 3.027766 0.000000 19 H 3.703185 3.656021 1.788792 0.000000 20 H 3.027766 2.406734 1.782717 1.788399 0.000000 21 H 2.350891 3.629303 2.350891 3.056307 3.629303 21 21 H 0.000000 Framework group CS[SG(C3H2NO),X(C2H12)] Deg. of freedom 32 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.452521 2.448019 0.000000 2 7 0 -0.561201 -0.671491 0.000000 3 6 0 1.415084 1.035710 0.000000 4 6 0 -0.093633 0.774751 0.000000 5 6 0 -2.068998 -0.657959 0.000000 6 6 0 -0.093633 -1.403495 1.231407 7 6 0 -0.093633 -1.403495 -1.231407 8 1 0 2.373517 2.750621 0.000000 9 1 0 1.901283 0.614705 0.892480 10 1 0 1.901283 0.614705 -0.892480 11 1 0 -0.533945 1.246997 -0.882335 12 1 0 -0.533945 1.246997 0.882335 13 1 0 -2.414264 -0.136744 -0.894074 14 1 0 -2.414264 -0.136744 0.894074 15 1 0 -0.392954 -0.833760 2.112432 16 1 0 -0.562738 -2.388513 1.244277 17 1 0 0.989455 -1.512669 1.203367 18 1 0 -0.562738 -2.388513 -1.244277 19 1 0 -0.392954 -0.833760 -2.112432 20 1 0 0.989455 -1.512669 -1.203367 21 1 0 -2.430078 -1.687440 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2599668 1.4513769 1.4259508 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.5908005544 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -328.679545980 A.U. after 11 cycles Convg = 0.6989D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004082567 RMS 0.000839252 Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.86D-01 RLast= 2.64D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00260 0.00272 Eigenvalues --- 0.01416 0.03027 0.04358 0.04548 0.04971 Eigenvalues --- 0.05044 0.05725 0.05773 0.05774 0.05840 Eigenvalues --- 0.05865 0.05900 0.05903 0.05918 0.09215 Eigenvalues --- 0.10888 0.12722 0.13117 0.14204 0.14317 Eigenvalues --- 0.14694 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16173 0.16274 Eigenvalues --- 0.21707 0.24506 0.27369 0.31119 0.31422 Eigenvalues --- 0.31531 0.34073 0.34117 0.34226 0.34297 Eigenvalues --- 0.34318 0.34329 0.34384 0.34393 0.34435 Eigenvalues --- 0.34438 0.34567 0.34619 0.34853 0.36158 Eigenvalues --- 0.42658 0.510601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.937 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.82220 0.17780 Cosine: 0.937 > 0.500 Length: 1.068 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.03486579 RMS(Int)= 0.00079087 Iteration 2 RMS(Cart)= 0.00085729 RMS(Int)= 0.00003940 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66982 -0.00031 0.00266 -0.00415 -0.00149 2.66833 R2 1.83196 0.00053 0.00074 0.00004 0.00079 1.83275 R3 2.87228 0.00044 -0.00508 0.00810 0.00302 2.87530 R4 2.84944 0.00312 -0.00267 0.01198 0.00931 2.85875 R5 2.84767 0.00161 -0.00267 0.00788 0.00521 2.85288 R6 2.84767 0.00161 -0.00267 0.00788 0.00521 2.85288 R7 2.89340 0.00036 0.00043 0.00075 0.00119 2.89458 R8 2.07883 -0.00007 -0.00050 0.00038 -0.00012 2.07871 R9 2.07883 -0.00007 -0.00050 0.00038 -0.00012 2.07871 R10 2.06612 -0.00043 0.00053 -0.00174 -0.00121 2.06491 R11 2.06612 -0.00043 0.00053 -0.00174 -0.00121 2.06491 R12 2.06166 -0.00014 0.00058 -0.00108 -0.00051 2.06115 R13 2.06166 -0.00014 0.00058 -0.00108 -0.00051 2.06115 R14 2.06163 -0.00012 0.00059 -0.00104 -0.00045 2.06118 R15 2.06179 0.00001 0.00051 -0.00064 -0.00013 2.06166 R16 2.06187 -0.00012 0.00050 -0.00093 -0.00043 2.06144 R17 2.05779 0.00048 0.00089 -0.00003 0.00086 2.05866 R18 2.06187 -0.00012 0.00050 -0.00093 -0.00043 2.06144 R19 2.06179 0.00001 0.00051 -0.00064 -0.00013 2.06166 R20 2.05779 0.00048 0.00089 -0.00003 0.00086 2.05866 A1 1.91475 -0.00105 -0.01057 0.00864 -0.00193 1.91281 A2 1.87451 0.00079 0.00349 0.00356 0.00712 1.88163 A3 1.94632 -0.00082 -0.00162 -0.00942 -0.01111 1.93521 A4 1.94632 -0.00082 -0.00162 -0.00942 -0.01111 1.93521 A5 1.89086 0.00027 0.00015 0.00864 0.00880 1.89966 A6 1.89086 0.00027 0.00015 0.00864 0.00880 1.89966 A7 1.91296 0.00037 -0.00041 -0.00081 -0.00138 1.91158 A8 1.76857 0.00303 0.01116 -0.00066 0.01050 1.77907 A9 1.95073 -0.00041 -0.00293 0.00773 0.00484 1.95557 A10 1.95073 -0.00041 -0.00293 0.00773 0.00484 1.95557 A11 1.95010 -0.00127 -0.00248 -0.00496 -0.00749 1.94262 A12 1.95010 -0.00127 -0.00248 -0.00496 -0.00749 1.94262 A13 1.89272 0.00037 -0.00013 -0.00443 -0.00459 1.88814 A14 2.05476 -0.00408 -0.00523 -0.01135 -0.01667 2.03809 A15 1.86199 0.00143 0.00609 -0.00374 0.00234 1.86434 A16 1.86199 0.00143 0.00609 -0.00374 0.00234 1.86434 A17 1.89992 0.00081 -0.00107 0.00205 0.00090 1.90082 A18 1.89992 0.00081 -0.00107 0.00205 0.00090 1.90082 A19 1.87812 -0.00015 -0.00491 0.01737 0.01256 1.89069 A20 1.89732 0.00073 0.00463 -0.00228 0.00240 1.89972 A21 1.89732 0.00073 0.00463 -0.00228 0.00240 1.89972 A22 1.89916 0.00032 0.00327 -0.00313 0.00018 1.89934 A23 1.92112 -0.00060 -0.00369 0.00249 -0.00112 1.92000 A24 1.92418 -0.00056 -0.00441 0.00250 -0.00187 1.92232 A25 1.92418 -0.00056 -0.00441 0.00250 -0.00187 1.92232 A26 1.89767 0.00046 0.00393 -0.00321 0.00077 1.89844 A27 1.89101 0.00097 0.00507 -0.00093 0.00421 1.89522 A28 1.91375 -0.00053 0.00310 -0.00745 -0.00432 1.90943 A29 1.92191 -0.00054 -0.00322 0.00253 -0.00061 1.92130 A30 1.92412 -0.00020 -0.00401 0.00253 -0.00145 1.92266 A31 1.91497 -0.00015 -0.00489 0.00631 0.00146 1.91643 A32 1.89101 0.00097 0.00507 -0.00093 0.00421 1.89522 A33 1.89767 0.00046 0.00393 -0.00321 0.00077 1.89844 A34 1.91375 -0.00053 0.00310 -0.00745 -0.00432 1.90943 A35 1.92191 -0.00054 -0.00322 0.00253 -0.00061 1.92130 A36 1.91497 -0.00015 -0.00489 0.00631 0.00146 1.91643 A37 1.92412 -0.00020 -0.00401 0.00253 -0.00145 1.92266 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.06253 -0.00006 -0.00211 0.00268 0.00052 1.06305 D3 -1.06253 0.00006 0.00211 -0.00268 -0.00052 -1.06305 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.00185 -0.00059 -0.00019 -0.00819 -0.00832 -1.01017 D6 1.00185 0.00059 0.00019 0.00819 0.00832 1.01017 D7 1.07245 -0.00035 -0.00141 -0.00735 -0.00872 1.06374 D8 -3.07099 -0.00094 -0.00159 -0.01553 -0.01704 -3.08803 D9 -1.06729 0.00023 -0.00122 0.00084 -0.00040 -1.06768 D10 -1.07245 0.00035 0.00141 0.00735 0.00872 -1.06374 D11 1.06729 -0.00023 0.00122 -0.00084 0.00040 1.06768 D12 3.07099 0.00094 0.00159 0.01553 0.01704 3.08803 D13 1.04560 0.00006 0.00057 0.00017 0.00073 1.04634 D14 -1.04560 -0.00006 -0.00057 -0.00017 -0.00073 -1.04634 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.13300 -0.00031 0.00073 -0.00420 -0.00348 -3.13648 D17 1.05898 -0.00044 -0.00041 -0.00453 -0.00494 1.05404 D18 -1.03701 -0.00037 0.00016 -0.00437 -0.00421 -1.04122 D19 -1.05898 0.00044 0.00041 0.00453 0.00494 -1.05404 D20 3.13300 0.00031 -0.00073 0.00420 0.00348 3.13648 D21 1.03701 0.00037 -0.00016 0.00437 0.00421 1.04122 D22 0.92503 0.00068 0.00994 0.04736 0.05731 0.98233 D23 3.01373 0.00087 0.01146 0.04802 0.05946 3.07319 D24 -1.17980 0.00096 0.01048 0.05075 0.06121 -1.11859 D25 -1.13431 0.00002 0.00653 0.04313 0.04968 -1.08463 D26 0.95439 0.00021 0.00805 0.04379 0.05184 1.00623 D27 3.04404 0.00030 0.00707 0.04651 0.05359 3.09763 D28 3.08888 -0.00067 0.00650 0.02818 0.03468 3.12357 D29 -1.10560 -0.00049 0.00801 0.02884 0.03684 -1.06876 D30 0.98405 -0.00039 0.00703 0.03156 0.03859 1.02264 D31 -3.01373 -0.00087 -0.01146 -0.04802 -0.05946 -3.07319 D32 -0.92503 -0.00068 -0.00994 -0.04736 -0.05731 -0.98233 D33 1.17980 -0.00096 -0.01048 -0.05075 -0.06121 1.11859 D34 -0.95439 -0.00021 -0.00805 -0.04379 -0.05184 -1.00623 D35 1.13431 -0.00002 -0.00653 -0.04313 -0.04968 1.08463 D36 -3.04404 -0.00030 -0.00707 -0.04651 -0.05359 -3.09763 D37 1.10560 0.00049 -0.00801 -0.02884 -0.03684 1.06876 D38 -3.08888 0.00067 -0.00650 -0.02818 -0.03468 -3.12357 D39 -0.98405 0.00039 -0.00703 -0.03156 -0.03859 -1.02264 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 1.02128 0.00036 -0.00349 0.01152 0.00803 1.02931 D42 -1.02128 -0.00036 0.00349 -0.01152 -0.00803 -1.02931 D43 -1.06208 0.00067 0.00180 0.00641 0.00819 -1.05390 D44 3.10079 0.00103 -0.00169 0.01793 0.01622 3.11700 D45 1.05823 0.00030 0.00529 -0.00511 0.00015 1.05839 D46 1.06208 -0.00067 -0.00180 -0.00641 -0.00819 1.05390 D47 -1.05823 -0.00030 -0.00529 0.00511 -0.00015 -1.05839 D48 -3.10079 -0.00103 0.00169 -0.01793 -0.01622 -3.11700 Item Value Threshold Converged? Maximum Force 0.004083 0.002500 NO RMS Force 0.000839 0.001667 YES Maximum Displacement 0.147823 0.010000 NO RMS Displacement 0.034972 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 3.715222 0.000000 3 C 1.412017 2.600214 0.000000 4 C 2.287894 1.521546 1.531748 0.000000 5 C 4.722121 1.512783 3.877553 2.451860 0.000000 6 C 4.307286 1.509681 3.089771 2.496315 2.458223 7 C 4.307286 1.509681 3.089771 2.496315 2.458223 8 H 0.969850 4.502851 1.962906 3.168321 5.619863 9 H 2.090409 2.892628 1.100006 2.186452 4.251442 10 H 2.090409 2.892628 1.100006 2.186452 4.251442 11 H 2.499579 2.114528 2.150594 1.092705 2.618830 12 H 2.499579 2.114528 2.150594 1.092705 2.618830 13 H 4.774685 2.131703 4.115926 2.664136 1.090715 14 H 4.774685 2.131703 4.115926 2.664136 1.090715 15 H 4.342464 2.128249 3.365723 2.689318 2.693373 16 H 5.360890 2.125801 4.101646 3.432427 2.653004 17 H 4.079478 2.135091 2.769433 2.761703 3.408133 18 H 5.360890 2.125801 4.101646 3.432427 2.653004 19 H 4.342464 2.128249 3.365723 2.689318 2.693373 20 H 4.079478 2.135091 2.769433 2.761703 3.408133 21 H 5.691440 2.131436 4.708122 3.403644 1.090730 6 7 8 9 10 6 C 0.000000 7 C 2.466126 0.000000 8 H 4.951759 4.951759 0.000000 9 H 2.803833 3.500839 2.364688 0.000000 10 H 3.500839 2.803833 2.364688 1.781900 0.000000 11 H 3.416793 2.702816 3.405086 3.075809 2.510696 12 H 2.702816 3.416793 3.405086 2.510696 3.075809 13 H 3.404663 2.680437 5.696489 4.728520 4.378884 14 H 2.680437 3.404663 5.696489 4.378884 4.728520 15 H 1.090983 3.409603 5.016153 2.978227 4.050896 16 H 1.090865 2.693825 6.002627 3.827306 4.362542 17 H 1.089394 2.683786 4.539951 2.222216 3.047139 18 H 2.693825 1.090865 6.002627 4.362542 3.827306 19 H 3.409603 1.090983 5.016153 4.050896 2.978227 20 H 2.683786 1.089394 4.539951 3.047139 2.222216 21 H 2.673997 2.673997 6.550119 4.963344 4.963344 11 12 13 14 15 11 H 0.000000 12 H 1.771708 0.000000 13 H 2.359924 2.955553 0.000000 14 H 2.955553 2.359924 1.787008 0.000000 15 H 3.664912 2.436141 3.684913 2.452967 0.000000 16 H 4.220785 3.668323 3.651922 2.990062 1.788166 17 H 3.745704 3.115823 4.237138 3.687014 1.787810 18 H 3.668323 4.220785 2.990062 3.651922 3.688743 19 H 2.436141 3.664912 2.452967 3.684913 4.231394 20 H 3.115823 3.745704 3.687014 4.237138 3.676742 21 H 3.619331 3.619331 1.788469 1.788469 3.039438 16 17 18 19 20 16 H 0.000000 17 H 1.783815 0.000000 18 H 2.460014 3.030349 0.000000 19 H 3.688743 3.676742 1.788166 0.000000 20 H 3.030349 2.439424 1.783815 1.787810 0.000000 21 H 2.402118 3.660188 2.402118 3.039438 3.660188 21 21 H 0.000000 Framework group CS[SG(C3H2NO),X(C2H12)] Deg. of freedom 32 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.503500 2.416224 0.000000 2 7 0 -0.579622 -0.660053 0.000000 3 6 0 1.415948 1.006923 0.000000 4 6 0 -0.099452 0.783740 0.000000 5 6 0 -2.092326 -0.644571 0.000000 6 6 0 -0.099452 -1.386777 1.233063 7 6 0 -0.099452 -1.386777 -1.233063 8 1 0 2.435587 2.684223 0.000000 9 1 0 1.885122 0.564095 0.890950 10 1 0 1.885122 0.564095 -0.890950 11 1 0 -0.527410 1.259260 -0.885854 12 1 0 -0.527410 1.259260 0.885854 13 1 0 -2.439344 -0.124102 -0.893504 14 1 0 -2.439344 -0.124102 0.893504 15 1 0 -0.437268 -0.841726 2.115697 16 1 0 -0.521041 -2.392879 1.230007 17 1 0 0.988438 -1.442424 1.219712 18 1 0 -0.521041 -2.392879 -1.230007 19 1 0 -0.437268 -0.841726 -2.115697 20 1 0 0.988438 -1.442424 -1.219712 21 1 0 -2.454812 -1.673306 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2497132 1.4552978 1.4297053 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.5800522920 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -328.679749241 A.U. after 11 cycles Convg = 0.4208D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001548906 RMS 0.000364971 Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.17D-01 RLast= 2.20D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00260 0.00309 Eigenvalues --- 0.01416 0.03134 0.04506 0.04791 0.04918 Eigenvalues --- 0.05344 0.05768 0.05796 0.05813 0.05831 Eigenvalues --- 0.05834 0.05842 0.05877 0.05957 0.09041 Eigenvalues --- 0.11039 0.12597 0.13161 0.14237 0.14586 Eigenvalues --- 0.14727 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16067 0.16361 Eigenvalues --- 0.21900 0.24602 0.27716 0.31333 0.31531 Eigenvalues --- 0.33069 0.33662 0.34072 0.34117 0.34253 Eigenvalues --- 0.34319 0.34329 0.34373 0.34384 0.34435 Eigenvalues --- 0.34437 0.34567 0.34812 0.34853 0.35816 Eigenvalues --- 0.42723 0.510471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.75498 0.23079 -0.01584 0.03008 Cosine: 0.603 > 0.500 Length: 1.681 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00912353 RMS(Int)= 0.00007988 Iteration 2 RMS(Cart)= 0.00006769 RMS(Int)= 0.00004737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004737 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66833 -0.00101 0.00059 -0.00191 -0.00133 2.66700 R2 1.83275 0.00015 0.00045 -0.00016 0.00029 1.83304 R3 2.87530 0.00155 -0.00041 0.00310 0.00269 2.87800 R4 2.85875 -0.00101 -0.00186 -0.00065 -0.00251 2.85624 R5 2.85288 -0.00003 -0.00097 0.00053 -0.00043 2.85245 R6 2.85288 -0.00003 -0.00097 0.00053 -0.00043 2.85245 R7 2.89458 0.00107 0.00099 0.00171 0.00270 2.89729 R8 2.07871 -0.00013 -0.00052 0.00027 -0.00025 2.07846 R9 2.07871 -0.00013 -0.00052 0.00027 -0.00025 2.07846 R10 2.06491 -0.00009 0.00041 -0.00059 -0.00019 2.06473 R11 2.06491 -0.00009 0.00041 -0.00059 -0.00019 2.06473 R12 2.06115 0.00003 0.00023 -0.00008 0.00015 2.06130 R13 2.06115 0.00003 0.00023 -0.00008 0.00015 2.06130 R14 2.06118 0.00020 0.00029 0.00021 0.00050 2.06168 R15 2.06166 0.00006 0.00017 0.00004 0.00021 2.06187 R16 2.06144 0.00011 0.00019 0.00011 0.00029 2.06173 R17 2.05866 -0.00024 -0.00011 -0.00015 -0.00026 2.05839 R18 2.06144 0.00011 0.00019 0.00011 0.00029 2.06173 R19 2.06166 0.00006 0.00017 0.00004 0.00021 2.06187 R20 2.05866 -0.00024 -0.00011 -0.00015 -0.00026 2.05839 A1 1.91281 -0.00072 -0.00180 -0.00340 -0.00521 1.90761 A2 1.88163 -0.00018 -0.00096 -0.00021 -0.00119 1.88044 A3 1.93521 0.00032 0.00257 0.00083 0.00341 1.93862 A4 1.93521 0.00032 0.00257 0.00083 0.00341 1.93862 A5 1.89966 -0.00022 -0.00242 -0.00096 -0.00338 1.89629 A6 1.89966 -0.00022 -0.00242 -0.00096 -0.00338 1.89629 A7 1.91158 -0.00005 0.00039 0.00038 0.00079 1.91238 A8 1.77907 0.00126 0.00275 0.00313 0.00586 1.78493 A9 1.95557 -0.00064 -0.00376 0.00128 -0.00235 1.95322 A10 1.95557 -0.00064 -0.00376 0.00128 -0.00235 1.95322 A11 1.94262 -0.00001 0.00160 -0.00177 -0.00023 1.94238 A12 1.94262 -0.00001 0.00160 -0.00177 -0.00023 1.94238 A13 1.88814 0.00008 0.00128 -0.00194 -0.00051 1.88762 A14 2.03809 0.00130 0.00495 -0.00300 0.00195 2.04004 A15 1.86434 -0.00031 0.00069 -0.00023 0.00045 1.86479 A16 1.86434 -0.00031 0.00069 -0.00023 0.00045 1.86479 A17 1.90082 -0.00043 -0.00157 0.00060 -0.00091 1.89991 A18 1.90082 -0.00043 -0.00157 0.00060 -0.00091 1.89991 A19 1.89069 0.00012 -0.00401 0.00267 -0.00123 1.88946 A20 1.89972 -0.00005 0.00097 -0.00061 0.00042 1.90014 A21 1.89972 -0.00005 0.00097 -0.00061 0.00042 1.90014 A22 1.89934 -0.00010 0.00160 -0.00217 -0.00051 1.89883 A23 1.92000 0.00008 -0.00125 0.00140 0.00022 1.92022 A24 1.92232 0.00006 -0.00128 0.00095 -0.00027 1.92204 A25 1.92232 0.00006 -0.00128 0.00095 -0.00027 1.92204 A26 1.89844 0.00012 0.00119 -0.00026 0.00098 1.89942 A27 1.89522 0.00012 0.00079 0.00030 0.00115 1.89637 A28 1.90943 0.00028 0.00246 -0.00127 0.00124 1.91067 A29 1.92130 -0.00016 -0.00130 -0.00003 -0.00126 1.92004 A30 1.92266 -0.00014 -0.00115 0.00036 -0.00074 1.92192 A31 1.91643 -0.00021 -0.00224 0.00088 -0.00131 1.91512 A32 1.89522 0.00012 0.00079 0.00030 0.00115 1.89637 A33 1.89844 0.00012 0.00119 -0.00026 0.00098 1.89942 A34 1.90943 0.00028 0.00246 -0.00127 0.00124 1.91067 A35 1.92130 -0.00016 -0.00130 -0.00003 -0.00126 1.92004 A36 1.91643 -0.00021 -0.00224 0.00088 -0.00131 1.91512 A37 1.92266 -0.00014 -0.00115 0.00036 -0.00074 1.92192 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.06305 -0.00042 -0.00151 -0.00033 -0.00203 1.06102 D3 -1.06305 0.00042 0.00151 0.00033 0.00203 -1.06102 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.01017 0.00008 0.00192 -0.00142 0.00049 -1.00969 D6 1.01017 -0.00008 -0.00192 0.00142 -0.00049 1.00969 D7 1.06374 0.00019 0.00206 0.00081 0.00287 1.06660 D8 -3.08803 0.00027 0.00398 -0.00061 0.00336 -3.08468 D9 -1.06768 0.00011 0.00015 0.00223 0.00238 -1.06530 D10 -1.06374 -0.00019 -0.00206 -0.00081 -0.00287 -1.06660 D11 1.06768 -0.00011 -0.00015 -0.00223 -0.00238 1.06530 D12 3.08803 -0.00027 -0.00398 0.00061 -0.00336 3.08468 D13 1.04634 0.00002 -0.00011 0.00049 0.00038 1.04672 D14 -1.04634 -0.00002 0.00011 -0.00049 -0.00038 -1.04672 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -3.13648 0.00018 0.00104 0.00082 0.00186 -3.13462 D17 1.05404 0.00014 0.00125 -0.00016 0.00110 1.05513 D18 -1.04122 0.00016 0.00114 0.00033 0.00148 -1.03974 D19 -1.05404 -0.00014 -0.00125 0.00016 -0.00110 -1.05513 D20 3.13648 -0.00018 -0.00104 -0.00082 -0.00186 3.13462 D21 1.04122 -0.00016 -0.00114 -0.00033 -0.00148 1.03974 D22 0.98233 -0.00029 -0.01315 -0.00636 -0.01950 0.96283 D23 3.07319 -0.00034 -0.01341 -0.00637 -0.01978 3.05341 D24 -1.11859 -0.00036 -0.01407 -0.00588 -0.01995 -1.13854 D25 -1.08463 -0.00013 -0.01199 -0.00600 -0.01798 -1.10262 D26 1.00623 -0.00018 -0.01224 -0.00602 -0.01826 0.98797 D27 3.09763 -0.00019 -0.01290 -0.00552 -0.01843 3.07920 D28 3.12357 0.00030 -0.00787 -0.00450 -0.01236 3.11120 D29 -1.06876 0.00025 -0.00812 -0.00451 -0.01264 -1.08140 D30 1.02264 0.00023 -0.00879 -0.00402 -0.01280 1.00984 D31 -3.07319 0.00034 0.01341 0.00637 0.01978 -3.05341 D32 -0.98233 0.00029 0.01315 0.00636 0.01950 -0.96283 D33 1.11859 0.00036 0.01407 0.00588 0.01995 1.13854 D34 -1.00623 0.00018 0.01224 0.00602 0.01826 -0.98797 D35 1.08463 0.00013 0.01199 0.00600 0.01798 1.10262 D36 -3.09763 0.00019 0.01290 0.00552 0.01843 -3.07920 D37 1.06876 -0.00025 0.00812 0.00451 0.01264 1.08140 D38 -3.12357 -0.00030 0.00787 0.00450 0.01236 -3.11120 D39 -1.02264 -0.00023 0.00879 0.00402 0.01280 -1.00984 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 1.02931 -0.00017 -0.00315 0.00194 -0.00125 1.02806 D42 -1.02931 0.00017 0.00315 -0.00194 0.00125 -1.02806 D43 -1.05390 -0.00004 -0.00195 0.00245 0.00048 -1.05341 D44 3.11700 -0.00021 -0.00510 0.00440 -0.00077 3.11624 D45 1.05839 0.00013 0.00121 0.00051 0.00173 1.06012 D46 1.05390 0.00004 0.00195 -0.00245 -0.00048 1.05341 D47 -1.05839 -0.00013 -0.00121 -0.00051 -0.00173 -1.06012 D48 -3.11700 0.00021 0.00510 -0.00440 0.00077 -3.11624 Item Value Threshold Converged? Maximum Force 0.001549 0.002500 YES RMS Force 0.000365 0.001667 YES Maximum Displacement 0.037868 0.010000 NO RMS Displacement 0.009122 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 3.721959 0.000000 3 C 1.411315 2.604208 0.000000 4 C 2.293919 1.522971 1.533179 0.000000 5 C 4.727438 1.511455 3.878794 2.450882 0.000000 6 C 4.317819 1.509451 3.099245 2.500233 2.453984 7 C 4.317819 1.509451 3.099245 2.500233 2.453984 8 H 0.970005 4.505474 1.958971 3.171726 5.622382 9 H 2.088074 2.896418 1.099875 2.187451 4.252972 10 H 2.088074 2.896418 1.099875 2.187451 4.252972 11 H 2.505511 2.116034 2.151109 1.092606 2.618110 12 H 2.505511 2.116034 2.151109 1.092606 2.618110 13 H 4.780042 2.130907 4.116630 2.663100 1.090792 14 H 4.780042 2.130907 4.116630 2.663100 1.090792 15 H 4.339802 2.128851 3.360915 2.685862 2.698374 16 H 5.373482 2.126560 4.115972 3.435663 2.640762 17 H 4.105152 2.135689 2.793283 2.776485 3.404617 18 H 5.373482 2.126560 4.115972 3.435663 2.640762 19 H 4.339802 2.128851 3.360915 2.685862 2.698374 20 H 4.105152 2.135689 2.793283 2.776485 3.404617 21 H 5.697057 2.130096 4.710394 3.403259 1.090993 6 7 8 9 10 6 C 0.000000 7 C 2.466441 0.000000 8 H 4.958017 4.958017 0.000000 9 H 2.815041 3.509711 2.357373 0.000000 10 H 3.509711 2.815041 2.357373 1.781360 0.000000 11 H 3.419654 2.706761 3.410063 3.076066 2.511537 12 H 2.706761 3.419654 3.410063 2.511537 3.076066 13 H 3.401648 2.676380 5.699959 4.729450 4.379945 14 H 2.676380 3.401648 5.699959 4.379945 4.729450 15 H 1.091095 3.410157 5.008777 2.972427 4.046548 16 H 1.091020 2.701442 6.012619 3.844524 4.380801 17 H 1.089255 2.679410 4.560608 2.250837 3.065040 18 H 2.701442 1.091020 6.012619 4.380801 3.844524 19 H 3.410157 1.091095 5.008777 4.046548 2.972427 20 H 2.679410 1.089255 4.560608 3.065040 2.250837 21 H 2.667959 2.667959 6.552252 4.966057 4.966057 11 12 13 14 15 11 H 0.000000 12 H 1.770763 0.000000 13 H 2.358985 2.954597 0.000000 14 H 2.954597 2.358985 1.787271 0.000000 15 H 3.662859 2.433550 3.688894 2.458393 0.000000 16 H 4.222614 3.666832 3.642367 2.973407 1.787597 17 H 3.757887 3.133569 4.235620 3.687534 1.787325 18 H 3.666832 4.222614 2.973407 3.642367 3.698054 19 H 2.433550 3.662859 2.458393 3.688894 4.232286 20 H 3.133569 3.757887 3.687534 4.235620 3.671212 21 H 3.619151 3.619151 1.788578 1.788578 3.046714 16 17 18 19 20 16 H 0.000000 17 H 1.783007 0.000000 18 H 2.476227 3.032433 0.000000 19 H 3.698054 3.671212 1.787597 0.000000 20 H 3.032433 2.429719 1.783007 1.787325 0.000000 21 H 2.386553 3.649741 2.386553 3.046714 3.649741 21 21 H 0.000000 Framework group CS[SG(C3H2NO),X(C2H12)] Deg. of freedom 32 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.503769 2.423598 0.000000 2 7 0 -0.577399 -0.662130 0.000000 3 6 0 1.414793 1.015090 0.000000 4 6 0 -0.100929 0.784389 0.000000 5 6 0 -2.088799 -0.649207 0.000000 6 6 0 -0.100929 -1.390543 1.233221 7 6 0 -0.100929 -1.390543 -1.233221 8 1 0 2.437662 2.685811 0.000000 9 1 0 1.885877 0.574074 0.890680 10 1 0 1.885877 0.574074 -0.890680 11 1 0 -0.530401 1.259195 -0.885381 12 1 0 -0.530401 1.259195 0.885381 13 1 0 -2.437157 -0.129698 -0.893636 14 1 0 -2.437157 -0.129698 0.893636 15 1 0 -0.425161 -0.837544 2.116143 16 1 0 -0.536975 -2.390626 1.238113 17 1 0 0.985738 -1.463307 1.214860 18 1 0 -0.536975 -2.390626 -1.238113 19 1 0 -0.425161 -0.837544 -2.116143 20 1 0 0.985738 -1.463307 -1.214860 21 1 0 -2.449114 -1.678983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2547828 1.4501920 1.4255673 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.3806195389 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -328.679787832 A.U. after 9 cycles Convg = 0.7950D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000507098 RMS 0.000062129 Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 7.44D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00260 0.00308 Eigenvalues --- 0.01416 0.03121 0.04430 0.04798 0.04930 Eigenvalues --- 0.05452 0.05760 0.05783 0.05800 0.05806 Eigenvalues --- 0.05830 0.05833 0.05866 0.05937 0.09065 Eigenvalues --- 0.11130 0.12611 0.13189 0.14234 0.14503 Eigenvalues --- 0.14689 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16275 0.16372 Eigenvalues --- 0.21642 0.24606 0.27929 0.31197 0.31531 Eigenvalues --- 0.33214 0.33394 0.34087 0.34117 0.34255 Eigenvalues --- 0.34317 0.34329 0.34373 0.34384 0.34435 Eigenvalues --- 0.34446 0.34567 0.34800 0.34853 0.36615 Eigenvalues --- 0.41038 0.510201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97615 0.02343 0.00524 -0.00420 -0.00062 Cosine: 0.960 > 0.500 Length: 1.055 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00036156 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66700 -0.00051 -0.00004 -0.00125 -0.00129 2.66571 R2 1.83304 0.00001 -0.00004 0.00007 0.00003 1.83307 R3 2.87800 0.00005 0.00006 0.00035 0.00040 2.87840 R4 2.85624 0.00003 0.00012 0.00003 0.00014 2.85638 R5 2.85245 -0.00008 0.00007 -0.00024 -0.00017 2.85228 R6 2.85245 -0.00008 0.00007 -0.00024 -0.00017 2.85228 R7 2.89729 -0.00012 -0.00010 -0.00021 -0.00031 2.89698 R8 2.07846 0.00008 0.00003 0.00018 0.00021 2.07867 R9 2.07846 0.00008 0.00003 0.00018 0.00021 2.07867 R10 2.06473 -0.00001 -0.00001 -0.00003 -0.00004 2.06469 R11 2.06473 -0.00001 -0.00001 -0.00003 -0.00004 2.06469 R12 2.06130 -0.00000 -0.00002 0.00000 -0.00002 2.06128 R13 2.06130 -0.00000 -0.00002 0.00000 -0.00002 2.06128 R14 2.06168 -0.00001 -0.00003 0.00001 -0.00002 2.06166 R15 2.06187 0.00001 -0.00002 0.00003 0.00001 2.06188 R16 2.06173 -0.00001 -0.00002 -0.00002 -0.00004 2.06169 R17 2.05839 -0.00000 -0.00002 -0.00001 -0.00003 2.05836 R18 2.06173 -0.00001 -0.00002 -0.00002 -0.00004 2.06169 R19 2.06187 0.00001 -0.00002 0.00003 0.00001 2.06188 R20 2.05839 -0.00000 -0.00002 -0.00001 -0.00003 2.05836 A1 1.90761 0.00008 0.00044 0.00004 0.00048 1.90809 A2 1.88044 -0.00003 -0.00008 -0.00021 -0.00029 1.88015 A3 1.93862 0.00000 -0.00003 0.00003 -0.00000 1.93862 A4 1.93862 0.00000 -0.00003 0.00003 -0.00000 1.93862 A5 1.89629 0.00002 0.00008 0.00005 0.00012 1.89641 A6 1.89629 0.00002 0.00008 0.00005 0.00012 1.89641 A7 1.91238 -0.00001 -0.00001 0.00006 0.00005 1.91243 A8 1.78493 -0.00012 -0.00054 0.00007 -0.00047 1.78446 A9 1.95322 0.00004 0.00018 -0.00022 -0.00004 1.95318 A10 1.95322 0.00004 0.00018 -0.00022 -0.00004 1.95318 A11 1.94238 0.00001 0.00008 -0.00006 0.00002 1.94240 A12 1.94238 0.00001 0.00008 -0.00006 0.00002 1.94240 A13 1.88762 0.00002 0.00001 0.00045 0.00046 1.88809 A14 2.04004 -0.00015 0.00008 -0.00072 -0.00065 2.03939 A15 1.86479 0.00000 -0.00019 -0.00013 -0.00033 1.86446 A16 1.86479 0.00000 -0.00019 -0.00013 -0.00033 1.86446 A17 1.89991 0.00008 0.00008 0.00045 0.00053 1.90044 A18 1.89991 0.00008 0.00008 0.00045 0.00053 1.90044 A19 1.88946 -0.00002 0.00017 0.00011 0.00028 1.88974 A20 1.90014 0.00000 -0.00016 0.00015 -0.00001 1.90013 A21 1.90014 0.00000 -0.00016 0.00015 -0.00001 1.90013 A22 1.89883 0.00004 -0.00010 0.00037 0.00026 1.89909 A23 1.92022 -0.00001 0.00012 -0.00018 -0.00007 1.92015 A24 1.92204 -0.00002 0.00016 -0.00024 -0.00009 1.92196 A25 1.92204 -0.00002 0.00016 -0.00024 -0.00009 1.92196 A26 1.89942 -0.00002 -0.00015 0.00007 -0.00008 1.89934 A27 1.89637 -0.00008 -0.00020 -0.00037 -0.00057 1.89580 A28 1.91067 0.00005 -0.00014 0.00052 0.00039 1.91106 A29 1.92004 0.00003 0.00014 -0.00011 0.00003 1.92007 A30 1.92192 -0.00000 0.00015 0.00001 0.00016 1.92208 A31 1.91512 0.00001 0.00019 -0.00012 0.00007 1.91519 A32 1.89637 -0.00008 -0.00020 -0.00037 -0.00057 1.89580 A33 1.89942 -0.00002 -0.00015 0.00007 -0.00008 1.89934 A34 1.91067 0.00005 -0.00014 0.00052 0.00039 1.91106 A35 1.92004 0.00003 0.00014 -0.00011 0.00003 1.92007 A36 1.91512 0.00001 0.00019 -0.00012 0.00007 1.91519 A37 1.92192 -0.00000 0.00015 0.00001 0.00016 1.92208 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 1.06102 0.00004 0.00013 0.00013 0.00027 1.06129 D3 -1.06102 -0.00004 -0.00013 -0.00013 -0.00027 -1.06129 D4 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 -1.00969 0.00001 -0.00000 -0.00000 -0.00000 -1.00969 D6 1.00969 -0.00001 0.00000 0.00000 0.00000 1.00969 D7 1.06660 -0.00000 -0.00003 0.00006 0.00003 1.06663 D8 -3.08468 0.00001 -0.00003 0.00006 0.00003 -3.08465 D9 -1.06530 -0.00001 -0.00003 0.00006 0.00003 -1.06527 D10 -1.06660 0.00000 0.00003 -0.00006 -0.00003 -1.06663 D11 1.06530 0.00001 0.00003 -0.00006 -0.00003 1.06527 D12 3.08468 -0.00001 0.00003 -0.00006 -0.00003 3.08465 D13 1.04672 -0.00000 -0.00003 -0.00002 -0.00005 1.04667 D14 -1.04672 0.00000 0.00003 0.00002 0.00005 -1.04667 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -3.13462 -0.00001 -0.00007 -0.00008 -0.00015 -3.13476 D17 1.05513 -0.00000 -0.00001 -0.00004 -0.00006 1.05507 D18 -1.03974 -0.00000 -0.00004 -0.00006 -0.00010 -1.03985 D19 -1.05513 0.00000 0.00001 0.00004 0.00006 -1.05507 D20 3.13462 0.00001 0.00007 0.00008 0.00015 3.13476 D21 1.03974 0.00000 0.00004 0.00006 0.00010 1.03985 D22 0.96283 0.00001 0.00017 -0.00024 -0.00007 0.96275 D23 3.05341 -0.00001 0.00013 -0.00056 -0.00043 3.05298 D24 -1.13854 -0.00001 0.00016 -0.00062 -0.00045 -1.13899 D25 -1.10262 0.00003 0.00024 -0.00003 0.00021 -1.10241 D26 0.98797 0.00001 0.00020 -0.00034 -0.00014 0.98782 D27 3.07920 0.00001 0.00023 -0.00040 -0.00017 3.07903 D28 3.11120 0.00001 0.00010 -0.00015 -0.00005 3.11116 D29 -1.08140 -0.00001 0.00006 -0.00046 -0.00040 -1.08180 D30 1.00984 -0.00002 0.00010 -0.00052 -0.00043 1.00941 D31 -3.05341 0.00001 -0.00013 0.00056 0.00043 -3.05298 D32 -0.96283 -0.00001 -0.00017 0.00024 0.00007 -0.96275 D33 1.13854 0.00001 -0.00016 0.00062 0.00045 1.13899 D34 -0.98797 -0.00001 -0.00020 0.00034 0.00014 -0.98782 D35 1.10262 -0.00003 -0.00024 0.00003 -0.00021 1.10241 D36 -3.07920 -0.00001 -0.00023 0.00040 0.00017 -3.07903 D37 1.08140 0.00001 -0.00006 0.00046 0.00040 1.08180 D38 -3.11120 -0.00001 -0.00010 0.00015 0.00005 -3.11116 D39 -1.00984 0.00002 -0.00010 0.00052 0.00043 -1.00941 D40 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D41 1.02806 0.00004 0.00014 0.00032 0.00047 1.02852 D42 -1.02806 -0.00004 -0.00014 -0.00032 -0.00047 -1.02852 D43 -1.05341 -0.00002 -0.00006 -0.00025 -0.00031 -1.05372 D44 3.11624 0.00002 0.00008 0.00008 0.00016 3.11640 D45 1.06012 -0.00006 -0.00020 -0.00057 -0.00077 1.05935 D46 1.05341 0.00002 0.00006 0.00025 0.00031 1.05372 D47 -1.06012 0.00006 0.00020 0.00057 0.00077 -1.05935 D48 -3.11624 -0.00002 -0.00008 -0.00008 -0.00016 -3.11640 Item Value Threshold Converged? Maximum Force 0.000507 0.002500 YES RMS Force 0.000062 0.001667 YES Maximum Displacement 0.001871 0.010000 YES RMS Displacement 0.000362 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4113 -DE/DX = -0.0005 ! ! R2 R(1,8) 0.97 -DE/DX = 0.0 ! ! R3 R(2,4) 1.523 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.5115 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5095 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.5095 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5332 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0999 -DE/DX = 0.0001 ! ! R9 R(3,10) 1.0999 -DE/DX = 0.0001 ! ! R10 R(4,11) 1.0926 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0926 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0908 -DE/DX = 0.0 ! ! R14 R(5,21) 1.091 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0911 -DE/DX = 0.0 ! ! R16 R(6,16) 1.091 -DE/DX = 0.0 ! ! R17 R(6,17) 1.0893 -DE/DX = 0.0 ! ! R18 R(7,18) 1.091 -DE/DX = 0.0 ! ! R19 R(7,19) 1.0911 -DE/DX = 0.0 ! ! R20 R(7,20) 1.0893 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.298 -DE/DX = 0.0001 ! ! A2 A(4,2,5) 107.7415 -DE/DX = 0.0 ! ! A3 A(4,2,6) 111.0749 -DE/DX = 0.0 ! ! A4 A(4,2,7) 111.0749 -DE/DX = 0.0 ! ! A5 A(5,2,6) 108.6492 -DE/DX = 0.0 ! ! A6 A(5,2,7) 108.6492 -DE/DX = 0.0 ! ! A7 A(6,2,7) 109.5711 -DE/DX = 0.0 ! ! A8 A(1,3,4) 102.2689 -DE/DX = -0.0001 ! ! A9 A(1,3,9) 111.9112 -DE/DX = 0.0 ! ! A10 A(1,3,10) 111.9112 -DE/DX = 0.0 ! ! A11 A(4,3,9) 111.2904 -DE/DX = 0.0 ! ! A12 A(4,3,10) 111.2904 -DE/DX = 0.0 ! ! A13 A(9,3,10) 108.1529 -DE/DX = 0.0 ! ! A14 A(2,4,3) 116.8857 -DE/DX = -0.0001 ! ! A15 A(2,4,11) 106.8444 -DE/DX = 0.0 ! ! A16 A(2,4,12) 106.8444 -DE/DX = 0.0 ! ! A17 A(3,4,11) 108.8569 -DE/DX = 0.0001 ! ! A18 A(3,4,12) 108.8569 -DE/DX = 0.0001 ! ! A19 A(11,4,12) 108.2581 -DE/DX = 0.0 ! ! A20 A(2,5,13) 108.8701 -DE/DX = 0.0 ! ! A21 A(2,5,14) 108.8701 -DE/DX = 0.0 ! ! A22 A(2,5,21) 108.7949 -DE/DX = 0.0 ! ! A23 A(13,5,14) 110.0204 -DE/DX = 0.0 ! ! A24 A(13,5,21) 110.125 -DE/DX = 0.0 ! ! A25 A(14,5,21) 110.125 -DE/DX = 0.0 ! ! A26 A(2,6,15) 108.8287 -DE/DX = 0.0 ! ! A27 A(2,6,16) 108.6539 -DE/DX = -0.0001 ! ! A28 A(2,6,17) 109.4736 -DE/DX = 0.0001 ! ! A29 A(15,6,16) 110.0104 -DE/DX = 0.0 ! ! A30 A(15,6,17) 110.118 -DE/DX = 0.0 ! ! A31 A(16,6,17) 109.7283 -DE/DX = 0.0 ! ! A32 A(2,7,18) 108.6539 -DE/DX = -0.0001 ! ! A33 A(2,7,19) 108.8287 -DE/DX = 0.0 ! ! A34 A(2,7,20) 109.4736 -DE/DX = 0.0001 ! ! A35 A(18,7,19) 110.0104 -DE/DX = 0.0 ! ! A36 A(18,7,20) 109.7283 -DE/DX = 0.0 ! ! A37 A(19,7,20) 110.118 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,3,9) 60.7919 -DE/DX = 0.0 ! ! D3 D(8,1,3,10) -60.7919 -DE/DX = 0.0 ! ! D4 D(5,2,4,3) 180.0 -DE/DX = 0.0 ! ! D5 D(5,2,4,11) -57.8508 -DE/DX = 0.0 ! ! D6 D(5,2,4,12) 57.8508 -DE/DX = 0.0 ! ! D7 D(6,2,4,3) 61.1119 -DE/DX = 0.0 ! ! D8 D(6,2,4,11) -176.7389 -DE/DX = 0.0 ! ! D9 D(6,2,4,12) -61.0373 -DE/DX = 0.0 ! ! D10 D(7,2,4,3) -61.1119 -DE/DX = 0.0 ! ! D11 D(7,2,4,11) 61.0373 -DE/DX = 0.0 ! ! D12 D(7,2,4,12) 176.7389 -DE/DX = 0.0 ! ! D13 D(4,2,5,13) 59.9726 -DE/DX = 0.0 ! ! D14 D(4,2,5,14) -59.9726 -DE/DX = 0.0 ! ! D15 D(4,2,5,21) 180.0 -DE/DX = 0.0 ! ! D16 D(6,2,5,13) -179.6002 -DE/DX = 0.0 ! ! D17 D(6,2,5,14) 60.4546 -DE/DX = 0.0 ! ! D18 D(6,2,5,21) -59.5728 -DE/DX = 0.0 ! ! D19 D(7,2,5,13) -60.4546 -DE/DX = 0.0 ! ! D20 D(7,2,5,14) 179.6002 -DE/DX = 0.0 ! ! D21 D(7,2,5,21) 59.5728 -DE/DX = 0.0 ! ! D22 D(4,2,6,15) 55.166 -DE/DX = 0.0 ! ! D23 D(4,2,6,16) 174.9475 -DE/DX = 0.0 ! ! D24 D(4,2,6,17) -65.2333 -DE/DX = 0.0 ! ! D25 D(5,2,6,15) -63.1753 -DE/DX = 0.0 ! ! D26 D(5,2,6,16) 56.6063 -DE/DX = 0.0 ! ! D27 D(5,2,6,17) 176.4254 -DE/DX = 0.0 ! ! D28 D(7,2,6,15) 178.2588 -DE/DX = 0.0 ! ! D29 D(7,2,6,16) -61.9597 -DE/DX = 0.0 ! ! D30 D(7,2,6,17) 57.8595 -DE/DX = 0.0 ! ! D31 D(4,2,7,18) -174.9475 -DE/DX = 0.0 ! ! D32 D(4,2,7,19) -55.166 -DE/DX = 0.0 ! ! D33 D(4,2,7,20) 65.2333 -DE/DX = 0.0 ! ! D34 D(5,2,7,18) -56.6063 -DE/DX = 0.0 ! ! D35 D(5,2,7,19) 63.1753 -DE/DX = 0.0 ! ! D36 D(5,2,7,20) -176.4254 -DE/DX = 0.0 ! ! D37 D(6,2,7,18) 61.9597 -DE/DX = 0.0 ! ! D38 D(6,2,7,19) -178.2588 -DE/DX = 0.0 ! ! D39 D(6,2,7,20) -57.8595 -DE/DX = 0.0 ! ! D40 D(1,3,4,2) 180.0 -DE/DX = 0.0 ! ! D41 D(1,3,4,11) 58.9034 -DE/DX = 0.0 ! ! D42 D(1,3,4,12) -58.9034 -DE/DX = 0.0 ! ! D43 D(9,3,4,2) -60.3561 -DE/DX = 0.0 ! ! D44 D(9,3,4,11) 178.5473 -DE/DX = 0.0 ! ! D45 D(9,3,4,12) 60.7405 -DE/DX = -0.0001 ! ! D46 D(10,3,4,2) 60.3561 -DE/DX = 0.0 ! ! D47 D(10,3,4,11) -60.7405 -DE/DX = 0.0001 ! ! D48 D(10,3,4,12) -178.5473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 3.721959 0.000000 3 C 1.411315 2.604208 0.000000 4 C 2.293919 1.522971 1.533179 0.000000 5 C 4.727438 1.511455 3.878794 2.450882 0.000000 6 C 4.317819 1.509451 3.099245 2.500233 2.453984 7 C 4.317819 1.509451 3.099245 2.500233 2.453984 8 H 0.970005 4.505474 1.958971 3.171726 5.622382 9 H 2.088074 2.896418 1.099875 2.187451 4.252972 10 H 2.088074 2.896418 1.099875 2.187451 4.252972 11 H 2.505511 2.116034 2.151109 1.092606 2.618110 12 H 2.505511 2.116034 2.151109 1.092606 2.618110 13 H 4.780042 2.130907 4.116630 2.663100 1.090792 14 H 4.780042 2.130907 4.116630 2.663100 1.090792 15 H 4.339802 2.128851 3.360915 2.685862 2.698374 16 H 5.373482 2.126560 4.115972 3.435663 2.640762 17 H 4.105152 2.135689 2.793283 2.776485 3.404617 18 H 5.373482 2.126560 4.115972 3.435663 2.640762 19 H 4.339802 2.128851 3.360915 2.685862 2.698374 20 H 4.105152 2.135689 2.793283 2.776485 3.404617 21 H 5.697057 2.130096 4.710394 3.403259 1.090993 6 7 8 9 10 6 C 0.000000 7 C 2.466441 0.000000 8 H 4.958017 4.958017 0.000000 9 H 2.815041 3.509711 2.357373 0.000000 10 H 3.509711 2.815041 2.357373 1.781360 0.000000 11 H 3.419654 2.706761 3.410063 3.076066 2.511537 12 H 2.706761 3.419654 3.410063 2.511537 3.076066 13 H 3.401648 2.676380 5.699959 4.729450 4.379945 14 H 2.676380 3.401648 5.699959 4.379945 4.729450 15 H 1.091095 3.410157 5.008777 2.972427 4.046548 16 H 1.091020 2.701442 6.012619 3.844524 4.380801 17 H 1.089255 2.679410 4.560608 2.250837 3.065040 18 H 2.701442 1.091020 6.012619 4.380801 3.844524 19 H 3.410157 1.091095 5.008777 4.046548 2.972427 20 H 2.679410 1.089255 4.560608 3.065040 2.250837 21 H 2.667959 2.667959 6.552252 4.966057 4.966057 11 12 13 14 15 11 H 0.000000 12 H 1.770763 0.000000 13 H 2.358985 2.954597 0.000000 14 H 2.954597 2.358985 1.787271 0.000000 15 H 3.662859 2.433550 3.688894 2.458393 0.000000 16 H 4.222614 3.666832 3.642367 2.973407 1.787597 17 H 3.757887 3.133569 4.235620 3.687534 1.787325 18 H 3.666832 4.222614 2.973407 3.642367 3.698054 19 H 2.433550 3.662859 2.458393 3.688894 4.232286 20 H 3.133569 3.757887 3.687534 4.235620 3.671212 21 H 3.619151 3.619151 1.788578 1.788578 3.046714 16 17 18 19 20 16 H 0.000000 17 H 1.783007 0.000000 18 H 2.476227 3.032433 0.000000 19 H 3.698054 3.671212 1.787597 0.000000 20 H 3.032433 2.429719 1.783007 1.787325 0.000000 21 H 2.386553 3.649741 2.386553 3.046714 3.649741 21 21 H 0.000000 Framework group CS[SG(C3H2NO),X(C2H12)] Deg. of freedom 32 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.503769 2.423598 0.000000 2 7 0 -0.577399 -0.662130 0.000000 3 6 0 1.414793 1.015090 0.000000 4 6 0 -0.100929 0.784389 0.000000 5 6 0 -2.088799 -0.649207 0.000000 6 6 0 -0.100929 -1.390543 1.233221 7 6 0 -0.100929 -1.390543 -1.233221 8 1 0 2.437662 2.685811 0.000000 9 1 0 1.885877 0.574074 0.890680 10 1 0 1.885877 0.574074 -0.890680 11 1 0 -0.530401 1.259195 -0.885381 12 1 0 -0.530401 1.259195 0.885381 13 1 0 -2.437157 -0.129698 -0.893636 14 1 0 -2.437157 -0.129698 0.893636 15 1 0 -0.425161 -0.837544 2.116143 16 1 0 -0.536975 -2.390626 1.238113 17 1 0 0.985738 -1.463307 1.214860 18 1 0 -0.536975 -2.390626 -1.238113 19 1 0 -0.425161 -0.837544 -2.116143 20 1 0 0.985738 -1.463307 -1.214860 21 1 0 -2.449114 -1.678983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2547828 1.4501920 1.4255673 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29197 -14.64242 -10.41009 -10.41008 -10.40913 Alpha occ. eigenvalues -- -10.40744 -10.40006 -1.19085 -1.16786 -0.93787 Alpha occ. eigenvalues -- -0.92193 -0.92099 -0.83540 -0.77588 -0.70947 Alpha occ. eigenvalues -- -0.69690 -0.68169 -0.64586 -0.64274 -0.61366 Alpha occ. eigenvalues -- -0.59833 -0.57777 -0.57625 -0.57619 -0.57114 Alpha occ. eigenvalues -- -0.55872 -0.54512 -0.48833 -0.41814 Alpha virt. eigenvalues -- -0.12544 -0.08002 -0.06579 -0.06160 -0.05970 Alpha virt. eigenvalues -- -0.04353 -0.04048 -0.03906 -0.01084 -0.00962 Alpha virt. eigenvalues -- -0.00954 0.00517 0.01322 0.01976 0.02733 Alpha virt. eigenvalues -- 0.03551 0.05023 0.06985 0.07714 0.10316 Alpha virt. eigenvalues -- 0.29945 0.29971 0.31211 0.32480 0.32965 Alpha virt. eigenvalues -- 0.37371 0.40631 0.44877 0.45235 0.48513 Alpha virt. eigenvalues -- 0.51922 0.53344 0.58154 0.58770 0.61130 Alpha virt. eigenvalues -- 0.65347 0.65406 0.68194 0.68467 0.70303 Alpha virt. eigenvalues -- 0.70717 0.71855 0.73182 0.74735 0.74760 Alpha virt. eigenvalues -- 0.76757 0.76863 0.77486 0.78187 0.79596 Alpha virt. eigenvalues -- 0.81203 0.83496 0.84404 0.87019 0.97188 Alpha virt. eigenvalues -- 1.03577 1.12271 1.14682 1.19817 1.29974 Alpha virt. eigenvalues -- 1.30516 1.32562 1.35576 1.45721 1.52359 Alpha virt. eigenvalues -- 1.53999 1.57334 1.58968 1.65634 1.65978 Alpha virt. eigenvalues -- 1.68895 1.70298 1.74004 1.76836 1.87130 Alpha virt. eigenvalues -- 1.87205 1.89936 1.89985 1.91193 1.93656 Alpha virt. eigenvalues -- 2.01957 2.04002 2.04789 2.04894 2.05711 Alpha virt. eigenvalues -- 2.05929 2.15133 2.20497 2.26631 2.30574 Alpha virt. eigenvalues -- 2.33672 2.36543 2.47781 2.50227 2.51983 Alpha virt. eigenvalues -- 2.59291 2.74427 3.60791 3.90052 4.06819 Alpha virt. eigenvalues -- 4.09388 4.10019 4.18629 4.31442 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.600397 2 N -0.372326 3 C -0.050428 4 C -0.165495 5 C -0.331600 6 C -0.337965 7 C -0.337965 8 H 0.429398 9 H 0.159604 10 H 0.159604 11 H 0.220546 12 H 0.220546 13 H 0.224875 14 H 0.224875 15 H 0.224455 16 H 0.221754 17 H 0.222087 18 H 0.221754 19 H 0.224455 20 H 0.222087 21 H 0.220133 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.170999 2 N -0.372326 3 C 0.268781 4 C 0.275598 5 C 0.338284 6 C 0.330331 7 C 0.330331 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 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 961.0121 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8604 Y= -3.3339 Z= -0.0000 Tot= 3.4431 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H14N1O1(1+)\MILO\04-Oct-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\Choline_3414\\1,1\O,-2.73638894 81,0.8045647411,0.\N,0.7919125396,-0.3803688389,0.\C,-1.3549951732,1.0 93634552,0.\C,-0.7292431303,-0.3060337493,0.\C,1.1816745947,-1.8407048 313,0.\C,1.3672584638,0.2727674714,1.2332205065\C,1.3672584638,0.27276 74714,-1.2332205065\H,-3.2376769985,1.6349986414,0.\H,-1.0552491192,1. 6650952254,0.8906798684\H,-1.0552491192,1.6650952254,-0.8906798684\H,- 1.0726349286,-0.8463762263,-0.8853814117\H,-1.0726349286,-0.8463762263 ,0.8853814117\H,0.7736065243,-2.3147541182,-0.8936355917\H,0.773606524 3,-2.3147541182,0.8936355917\H,0.9204865856,-0.1869393065,2.1161429235 \H,2.4473188224,0.1185915742,1.2381133177\H,1.1482105462,1.3396121655, 1.2148595488\H,2.4473188224,0.1185915742,-1.2381133177\H,0.9204865856, -0.1869393065,-2.1161429235\H,1.1482105462,1.3396121655,-1.2148595488\ H,2.2702046319,-1.9139788109,0.\\Version=IA64L-G03RevC.02\State=1-A'\H F=-328.6797878\RMSD=7.950e-09\RMSF=1.049e-04\Dipole=1.3544392,0.022761 7,0.\PG=CS [SG(C3H2N1O1),X(C2H12)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 1 minutes 15.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 05:39:40 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-30943.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31595. 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 4-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 ------------------------------------------------- ------------ Choline_3414 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 1 Multiplicity = 1 O,0,-2.7363889481,0.8045647411,0. N,0,0.7919125396,-0.3803688389,0. C,0,-1.3549951732,1.093634552,0. C,0,-0.7292431303,-0.3060337493,0. C,0,1.1816745947,-1.8407048313,0. C,0,1.3672584638,0.2727674714,1.2332205065 C,0,1.3672584638,0.2727674714,-1.2332205065 H,0,-3.2376769985,1.6349986414,0. H,0,-1.0552491192,1.6650952254,0.8906798684 H,0,-1.0552491192,1.6650952254,-0.8906798684 H,0,-1.0726349286,-0.8463762263,-0.8853814117 H,0,-1.0726349286,-0.8463762263,0.8853814117 H,0,0.7736065243,-2.3147541182,-0.8936355917 H,0,0.7736065243,-2.3147541182,0.8936355917 H,0,0.9204865856,-0.1869393065,2.1161429235 H,0,2.4473188224,0.1185915742,1.2381133177 H,0,1.1482105462,1.3396121655,1.2148595488 H,0,2.4473188224,0.1185915742,-1.2381133177 H,0,0.9204865856,-0.1869393065,-2.1161429235 H,0,1.1482105462,1.3396121655,-1.2148595488 H,0,2.2702046319,-1.9139788109,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 3.721959 0.000000 3 C 1.411315 2.604208 0.000000 4 C 2.293919 1.522971 1.533179 0.000000 5 C 4.727438 1.511455 3.878794 2.450882 0.000000 6 C 4.317819 1.509451 3.099245 2.500233 2.453984 7 C 4.317819 1.509451 3.099245 2.500233 2.453984 8 H 0.970005 4.505474 1.958971 3.171726 5.622382 9 H 2.088074 2.896418 1.099875 2.187451 4.252972 10 H 2.088074 2.896418 1.099875 2.187451 4.252972 11 H 2.505511 2.116034 2.151109 1.092606 2.618110 12 H 2.505511 2.116034 2.151109 1.092606 2.618110 13 H 4.780042 2.130907 4.116630 2.663100 1.090792 14 H 4.780042 2.130907 4.116630 2.663100 1.090792 15 H 4.339802 2.128851 3.360915 2.685862 2.698374 16 H 5.373482 2.126560 4.115972 3.435663 2.640762 17 H 4.105152 2.135689 2.793283 2.776485 3.404617 18 H 5.373482 2.126560 4.115972 3.435663 2.640762 19 H 4.339802 2.128851 3.360915 2.685862 2.698374 20 H 4.105152 2.135689 2.793283 2.776485 3.404617 21 H 5.697057 2.130096 4.710394 3.403259 1.090993 6 7 8 9 10 6 C 0.000000 7 C 2.466441 0.000000 8 H 4.958017 4.958017 0.000000 9 H 2.815041 3.509711 2.357373 0.000000 10 H 3.509711 2.815041 2.357373 1.781360 0.000000 11 H 3.419654 2.706761 3.410063 3.076066 2.511537 12 H 2.706761 3.419654 3.410063 2.511537 3.076066 13 H 3.401648 2.676380 5.699959 4.729450 4.379945 14 H 2.676380 3.401648 5.699959 4.379945 4.729450 15 H 1.091095 3.410157 5.008777 2.972427 4.046548 16 H 1.091020 2.701442 6.012619 3.844524 4.380801 17 H 1.089255 2.679410 4.560608 2.250837 3.065040 18 H 2.701442 1.091020 6.012619 4.380801 3.844524 19 H 3.410157 1.091095 5.008777 4.046548 2.972427 20 H 2.679410 1.089255 4.560608 3.065040 2.250837 21 H 2.667959 2.667959 6.552252 4.966057 4.966057 11 12 13 14 15 11 H 0.000000 12 H 1.770763 0.000000 13 H 2.358985 2.954597 0.000000 14 H 2.954597 2.358985 1.787271 0.000000 15 H 3.662859 2.433550 3.688894 2.458393 0.000000 16 H 4.222614 3.666832 3.642367 2.973407 1.787597 17 H 3.757887 3.133569 4.235620 3.687534 1.787325 18 H 3.666832 4.222614 2.973407 3.642367 3.698054 19 H 2.433550 3.662859 2.458393 3.688894 4.232286 20 H 3.133569 3.757887 3.687534 4.235620 3.671212 21 H 3.619151 3.619151 1.788578 1.788578 3.046714 16 17 18 19 20 16 H 0.000000 17 H 1.783007 0.000000 18 H 2.476227 3.032433 0.000000 19 H 3.698054 3.671212 1.787597 0.000000 20 H 3.032433 2.429719 1.783007 1.787325 0.000000 21 H 2.386553 3.649741 2.386553 3.046714 3.649741 21 21 H 0.000000 Framework group CS[SG(C3H2NO),X(C2H12)] Deg. of freedom 32 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.503769 2.423598 0.000000 2 7 0 -0.577399 -0.662130 0.000000 3 6 0 1.414793 1.015090 0.000000 4 6 0 -0.100929 0.784389 0.000000 5 6 0 -2.088799 -0.649207 0.000000 6 6 0 -0.100929 -1.390543 1.233221 7 6 0 -0.100929 -1.390543 -1.233221 8 1 0 2.437662 2.685811 0.000000 9 1 0 1.885877 0.574074 0.890680 10 1 0 1.885877 0.574074 -0.890680 11 1 0 -0.530401 1.259195 -0.885381 12 1 0 -0.530401 1.259195 0.885381 13 1 0 -2.437157 -0.129698 -0.893636 14 1 0 -2.437157 -0.129698 0.893636 15 1 0 -0.425161 -0.837544 2.116143 16 1 0 -0.536975 -2.390626 1.238113 17 1 0 0.985738 -1.463307 1.214860 18 1 0 -0.536975 -2.390626 -1.238113 19 1 0 -0.425161 -0.837544 -2.116143 20 1 0 0.985738 -1.463307 -1.214860 21 1 0 -2.449114 -1.678983 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2547828 1.4501920 1.4255673 133 basis functions, 189 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.3806195389 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") SCF Done: E(RPBE+HF-PBE) = -326.571123040 A.U. after 10 cycles Convg = 0.6922D-08 -V/T = 2.0099 S**2 = 0.0000 NROrb= 133 NOA= 29 NOB= 29 NVA= 104 NVB= 104 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 335.0085 Anisotropy = 91.8175 XX= 392.5506 YX= 46.2918 ZX= 0.0000 XY= -7.9695 YY= 296.1684 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 316.3065 Eigenvalues: 292.4988 316.3065 396.2201 2 N Isotropic = 229.6479 Anisotropy = 6.9137 XX= 229.7783 YX= 1.4405 ZX= -0.0000 XY= 4.8005 YY= 232.0830 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 227.0825 Eigenvalues: 227.0825 227.6042 234.2571 3 C Isotropic = 154.2335 Anisotropy = 56.2677 XX= 139.9017 YX= 12.1117 ZX= 0.0000 XY= 8.4016 YY= 189.7162 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 133.0827 Eigenvalues: 133.0827 137.8726 191.7453 4 C Isotropic = 144.5410 Anisotropy = 71.4385 XX= 135.2703 YX= 24.5171 ZX= 0.0000 XY= 15.2851 YY= 185.2057 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 113.1469 Eigenvalues: 113.1469 128.3094 192.1667 5 C Isotropic = 152.2222 Anisotropy = 80.8476 XX= 206.1156 YX= 1.0379 ZX= 0.0000 XY= 0.2224 YY= 127.0871 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 123.4638 Eigenvalues: 123.4638 127.0821 206.1206 6 C Isotropic = 157.1582 Anisotropy = 72.5705 XX= 137.9250 YX= -12.4580 ZX= 16.4859 XY= -11.6438 YY= 148.1365 ZY= -27.7228 XZ= 18.4301 YZ= -24.8058 ZZ= 185.4132 Eigenvalues: 129.9427 135.9934 205.5385 7 C Isotropic = 157.1582 Anisotropy = 72.5705 XX= 137.9250 YX= -12.4580 ZX= -16.4859 XY= -11.6438 YY= 148.1365 ZY= 27.7228 XZ= -18.4301 YZ= 24.8058 ZZ= 185.4132 Eigenvalues: 129.9427 135.9934 205.5385 8 H Isotropic = 31.5319 Anisotropy = 22.2834 XX= 42.2818 YX= 8.0733 ZX= 0.0000 XY= 7.8091 YY= 31.0276 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2862 Eigenvalues: 21.2862 26.9219 46.3875 9 H Isotropic = 27.7813 Anisotropy = 5.7158 XX= 27.9711 YX= 1.0265 ZX= 3.2577 XY= 0.9614 YY= 29.2842 ZY= -4.0305 XZ= 3.6258 YZ= -2.1210 ZZ= 26.0886 Eigenvalues: 22.1365 29.6155 31.5918 10 H Isotropic = 27.7813 Anisotropy = 5.7158 XX= 27.9711 YX= 1.0265 ZX= -3.2577 XY= 0.9614 YY= 29.2842 ZY= 4.0305 XZ= -3.6258 YZ= 2.1210 ZZ= 26.0886 Eigenvalues: 22.1365 29.6155 31.5918 11 H Isotropic = 28.5921 Anisotropy = 7.2975 XX= 27.2121 YX= 0.9976 ZX= 1.8193 XY= 0.4688 YY= 31.5496 ZY= -4.5904 XZ= 2.1722 YZ= -2.3813 ZZ= 27.0146 Eigenvalues: 23.8164 28.5028 33.4571 12 H Isotropic = 28.5921 Anisotropy = 7.2975 XX= 27.2121 YX= 0.9976 ZX= -1.8193 XY= 0.4688 YY= 31.5496 ZY= 4.5904 XZ= -2.1722 YZ= 2.3813 ZZ= 27.0146 Eigenvalues: 23.8164 28.5028 33.4571 13 H Isotropic = 28.5775 Anisotropy = 10.6062 XX= 32.7804 YX= -2.7418 ZX= 5.0245 XY= -1.4598 YY= 25.5797 ZY= -1.7032 XZ= 3.1023 YZ= -1.6139 ZZ= 27.3723 Eigenvalues: 24.5628 25.5214 35.6483 14 H Isotropic = 28.5775 Anisotropy = 10.6062 XX= 32.7804 YX= -2.7418 ZX= -5.0245 XY= -1.4598 YY= 25.5797 ZY= 1.7032 XZ= -3.1023 YZ= 1.6139 ZZ= 27.3723 Eigenvalues: 24.5628 25.5214 35.6483 15 H Isotropic = 28.8129 Anisotropy = 10.6787 XX= 24.9971 YX= -0.2772 ZX= 0.3420 XY= 0.1249 YY= 25.5249 ZY= -1.4897 XZ= -0.6967 YZ= 0.7680 ZZ= 35.9167 Eigenvalues: 24.9816 25.5252 35.9320 16 H Isotropic = 28.7954 Anisotropy = 10.4787 XX= 25.2518 YX= 0.0106 ZX= 0.6625 XY= 1.4649 YY= 33.0093 ZY= -3.8768 XZ= -0.0285 YZ= -5.2890 ZZ= 28.1250 Eigenvalues: 24.6477 25.9573 35.7812 17 H Isotropic = 28.6650 Anisotropy = 9.8313 XX= 31.6565 YX= -1.4343 ZX= 2.8094 XY= -2.4428 YY= 27.1877 ZY= -3.2724 XZ= 4.7985 YZ= -3.1626 ZZ= 27.1506 Eigenvalues: 23.6345 27.1412 35.2192 18 H Isotropic = 28.7954 Anisotropy = 10.4787 XX= 25.2518 YX= 0.0106 ZX= -0.6625 XY= 1.4649 YY= 33.0093 ZY= 3.8768 XZ= 0.0285 YZ= 5.2890 ZZ= 28.1250 Eigenvalues: 24.6477 25.9573 35.7812 19 H Isotropic = 28.8129 Anisotropy = 10.6787 XX= 24.9971 YX= -0.2772 ZX= -0.3420 XY= 0.1249 YY= 25.5249 ZY= 1.4897 XZ= 0.6967 YZ= -0.7680 ZZ= 35.9167 Eigenvalues: 24.9816 25.5252 35.9320 20 H Isotropic = 28.6650 Anisotropy = 9.8313 XX= 31.6565 YX= -1.4343 ZX= -2.8094 XY= -2.4428 YY= 27.1877 ZY= 3.2724 XZ= -4.7985 YZ= 3.1626 ZZ= 27.1506 Eigenvalues: 23.6345 27.1412 35.2192 21 H Isotropic = 28.7130 Anisotropy = 10.8147 XX= 32.8260 YX= 5.8592 ZX= -0.0000 XY= 3.6368 YY= 28.6429 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 24.6699 Eigenvalues: 24.6699 25.5462 35.9227 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.25056 -14.64064 -10.40184 -10.40160 -10.40087 Alpha occ. eigenvalues -- -10.39897 -10.38829 -1.22938 -1.19545 -0.96346 Alpha occ. eigenvalues -- -0.94494 -0.94430 -0.85419 -0.79138 -0.72611 Alpha occ. eigenvalues -- -0.71392 -0.69858 -0.65522 -0.65505 -0.62318 Alpha occ. eigenvalues -- -0.60722 -0.58410 -0.58345 -0.58342 -0.57947 Alpha occ. eigenvalues -- -0.56910 -0.55124 -0.48082 -0.41355 Alpha virt. eigenvalues -- -0.10828 -0.05241 -0.04010 -0.03965 -0.03665 Alpha virt. eigenvalues -- -0.00992 -0.00983 -0.00653 0.01905 0.01968 Alpha virt. eigenvalues -- 0.02350 0.03125 0.04640 0.04927 0.05656 Alpha virt. eigenvalues -- 0.07203 0.07948 0.09442 0.11080 0.14240 Alpha virt. eigenvalues -- 0.44966 0.45413 0.46080 0.46412 0.48838 Alpha virt. eigenvalues -- 0.53260 0.58832 0.60971 0.61149 0.63140 Alpha virt. eigenvalues -- 0.67870 0.68048 0.78516 0.79971 0.80151 Alpha virt. eigenvalues -- 0.83246 0.84770 0.86871 0.88334 0.88749 Alpha virt. eigenvalues -- 0.90980 0.91045 0.93064 0.94539 0.96784 Alpha virt. eigenvalues -- 0.96797 0.99782 1.01333 1.02796 1.19605 Alpha virt. eigenvalues -- 1.22603 1.25767 1.27915 1.46348 1.47926 Alpha virt. eigenvalues -- 1.55061 1.58914 1.71991 1.73836 1.77338 Alpha virt. eigenvalues -- 1.77588 1.77695 1.80490 1.83411 1.85136 Alpha virt. eigenvalues -- 1.85358 1.85449 1.85474 1.87778 1.92185 Alpha virt. eigenvalues -- 1.96139 1.96619 2.04326 2.05897 2.06525 Alpha virt. eigenvalues -- 2.11098 2.13987 2.15435 2.17376 2.19988 Alpha virt. eigenvalues -- 2.20647 2.22469 2.22898 2.29258 2.34451 Alpha virt. eigenvalues -- 2.36123 2.41951 2.43896 2.45151 2.46809 Alpha virt. eigenvalues -- 2.52968 2.56822 2.59504 2.61001 2.62126 Alpha virt. eigenvalues -- 2.62911 2.64715 2.69707 2.72797 2.78253 Alpha virt. eigenvalues -- 2.85118 2.85445 3.03005 3.19735 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.472316 2 N -0.673884 3 C -0.036104 4 C -0.147268 5 C -0.251683 6 C -0.251472 7 C -0.251472 8 H 0.293814 9 H 0.160581 10 H 0.160581 11 H 0.240078 12 H 0.240078 13 H 0.223781 14 H 0.223781 15 H 0.222825 16 H 0.221224 17 H 0.217933 18 H 0.221224 19 H 0.222825 20 H 0.217933 21 H 0.217543 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.178502 2 N -0.673884 3 C 0.285058 4 C 0.332888 5 C 0.413421 6 C 0.410510 7 C 0.410510 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 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 960.5862 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8182 Y= -3.3523 Z= 0.0000 Tot= 3.4507 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H14N1O1(1+)\MILO\04-Oct-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\Choline_3414\\1, 1\O,0,-2.7363889481,0.8045647411,0.\N,0,0.7919125396,-0.3803688389,0.\ C,0,-1.3549951732,1.093634552,0.\C,0,-0.7292431303,-0.3060337493,0.\C, 0,1.1816745947,-1.8407048313,0.\C,0,1.3672584638,0.2727674714,1.233220 5065\C,0,1.3672584638,0.2727674714,-1.2332205065\H,0,-3.2376769985,1.6 349986414,0.\H,0,-1.0552491192,1.6650952254,0.8906798684\H,0,-1.055249 1192,1.6650952254,-0.8906798684\H,0,-1.0726349286,-0.8463762263,-0.885 3814117\H,0,-1.0726349286,-0.8463762263,0.8853814117\H,0,0.7736065243, -2.3147541182,-0.8936355917\H,0,0.7736065243,-2.3147541182,0.893635591 7\H,0,0.9204865856,-0.1869393065,2.1161429235\H,0,2.4473188224,0.11859 15742,1.2381133177\H,0,1.1482105462,1.3396121655,1.2148595488\H,0,2.44 73188224,0.1185915742,-1.2381133177\H,0,0.9204865856,-0.1869393065,-2. 1161429235\H,0,1.1482105462,1.3396121655,-1.2148595488\H,0,2.270204631 9,-1.9139788109,0.\\Version=IA64L-G03RevC.02\State=1-A'\HF=-326.571123 \RMSD=6.922e-09\Dipole=1.3570157,0.0407143,0.\PG=CS [SG(C3H2N1O1),X(C2 H12)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 05:40:16 2006.