Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63988/Gau-9568.inp -scrdir=/home/scan-user-1/run/63988/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9569. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729246.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- N(CH3)3(CH2OH) Optimisation --------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -2.55864 -1.46705 0.15603 C -2.06864 -0.77409 1.35628 H -2.42369 0.23528 1.3553 H -2.4269 -1.27736 2.22993 H -0.99864 -0.7758 1.35726 C -4.02864 -1.46703 0.15603 H -4.3853 -0.45822 0.15645 H -4.38532 -1.97106 -0.71783 H -4.38532 -1.97179 1.02947 C -2.06866 -2.85298 0.15603 H -2.42557 -3.35747 -0.71747 H -0.99866 -2.853 0.15574 H -2.42509 -3.3573 1.02983 C -2.06864 -0.77409 -1.04422 H -0.99864 -0.7739 -1.0441 H -2.42512 -1.27862 -1.91787 O -2.54554 0.57404 -1.04437 H -2.22433 1.0275 -1.82719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.43 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9761 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0239 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0239 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9761 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9833 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9834 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9834 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0166 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9869 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9869 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0131 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9869 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0131 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 59.9869 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0131 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9869 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9869 estimate D2E/DX2 ! ! D37 D(1,14,17,18) 179.8889 estimate D2E/DX2 ! ! D38 D(15,14,17,18) 59.8889 estimate D2E/DX2 ! ! D39 D(16,14,17,18) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.558644 -1.467047 0.156031 2 6 0 -2.068635 -0.774089 1.356281 3 1 0 -2.423692 0.235284 1.355304 4 1 0 -2.426904 -1.277358 2.229931 5 1 0 -0.998637 -0.775796 1.357260 6 6 0 -4.028644 -1.467029 0.156031 7 1 0 -4.385298 -0.458219 0.156452 8 1 0 -4.385316 -1.971063 -0.717831 9 1 0 -4.385317 -1.971792 1.029472 10 6 0 -2.068661 -2.852983 0.156031 11 1 0 -2.425573 -3.357466 -0.717474 12 1 0 -0.998661 -2.852995 0.155738 13 1 0 -2.425094 -3.357297 1.029829 14 6 0 -2.068635 -0.774089 -1.044219 15 1 0 -0.998635 -0.773903 -1.044104 16 1 0 -2.425120 -1.278621 -1.917870 17 8 0 -2.545537 0.574045 -1.044374 18 1 0 -2.224327 1.027497 -1.827193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627982 2.401268 2.967424 3.607252 8 H 2.086720 3.331921 3.607468 3.606370 4.147802 9 H 2.086720 2.628366 2.970745 2.399734 3.606585 10 C 1.470000 2.400500 3.331920 2.629067 2.627281 11 H 2.086720 3.331921 4.147802 3.607499 3.606339 12 H 2.086720 2.628307 3.606541 2.970655 2.399669 13 H 2.086720 2.628040 3.607294 2.401332 2.967514 14 C 1.470000 2.400500 2.627282 3.331921 2.629068 15 H 2.086720 2.628069 2.967558 3.607315 2.401364 16 H 2.086720 3.331922 3.606325 4.147802 3.607515 17 O 2.367953 2.794288 2.426532 3.763355 3.159559 18 H 3.204325 3.661210 3.285670 4.670508 3.859394 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628366 2.627982 0.000000 11 H 2.628040 3.606923 2.400564 2.968587 1.070000 12 H 3.331921 4.147802 3.606988 3.606850 1.070000 13 H 2.628308 3.606915 2.969584 2.400437 1.070000 14 C 2.400500 2.628366 2.627982 3.331921 2.400500 15 H 3.331921 3.607003 3.606835 4.147803 2.628279 16 H 2.628279 2.969540 2.400404 3.606894 2.628068 17 O 2.794022 2.427400 3.157371 3.763896 3.662363 18 H 3.662157 3.288160 3.859006 4.671846 4.360680 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628307 2.628040 3.331921 0.000000 15 H 2.969450 2.400468 3.606925 1.070000 0.000000 16 H 2.400530 2.968719 3.606913 1.070000 1.747303 17 O 3.946901 3.946859 4.446602 1.430000 2.051796 18 H 4.527678 4.526863 5.237298 1.970533 2.315295 16 17 18 16 H 0.000000 17 O 2.051796 0.000000 18 H 2.316619 0.960000 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8364256 2.7644839 2.7608935 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 290.1990527048 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.383377141 A.U. after 12 cycles Convg = 0.5397D-08 -V/T = 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33474 -14.64892 -10.46453 -10.41033 -10.39951 Alpha occ. eigenvalues -- -10.39950 -1.24301 -1.18788 -0.93979 -0.93545 Alpha occ. eigenvalues -- -0.92465 -0.80688 -0.73451 -0.71521 -0.71357 Alpha occ. eigenvalues -- -0.66935 -0.64631 -0.61285 -0.59753 -0.59120 Alpha occ. eigenvalues -- -0.58098 -0.57932 -0.57675 -0.53709 -0.46174 Alpha virt. eigenvalues -- -0.11614 -0.09234 -0.05965 -0.05825 -0.04659 Alpha virt. eigenvalues -- -0.03878 -0.01962 -0.01337 -0.00464 -0.00437 Alpha virt. eigenvalues -- 0.00221 0.00611 0.02269 0.02782 0.04699 Alpha virt. eigenvalues -- 0.05516 0.05812 0.29105 0.29867 0.30446 Alpha virt. eigenvalues -- 0.32013 0.32623 0.39673 0.42464 0.43128 Alpha virt. eigenvalues -- 0.47390 0.52483 0.55969 0.56526 0.58290 Alpha virt. eigenvalues -- 0.62552 0.63181 0.63814 0.68526 0.69652 Alpha virt. eigenvalues -- 0.70053 0.70379 0.71472 0.72806 0.73696 Alpha virt. eigenvalues -- 0.73895 0.74638 0.76060 0.79286 0.79832 Alpha virt. eigenvalues -- 0.85285 0.89246 1.00487 1.04211 1.12428 Alpha virt. eigenvalues -- 1.15989 1.27779 1.29698 1.30083 1.31882 Alpha virt. eigenvalues -- 1.32022 1.43993 1.46268 1.56679 1.63639 Alpha virt. eigenvalues -- 1.64364 1.64916 1.65418 1.66478 1.71131 Alpha virt. eigenvalues -- 1.71503 1.73029 1.78716 1.78781 1.83446 Alpha virt. eigenvalues -- 1.83934 1.85287 1.89855 1.91098 1.91308 Alpha virt. eigenvalues -- 1.93275 1.94393 1.94925 1.96570 1.97923 Alpha virt. eigenvalues -- 1.98332 2.09936 2.12080 2.16926 2.22675 Alpha virt. eigenvalues -- 2.24731 2.24886 2.37777 2.37997 2.42974 Alpha virt. eigenvalues -- 2.44833 2.46565 2.50205 2.50849 2.51695 Alpha virt. eigenvalues -- 2.52991 2.53066 2.58232 2.66432 2.70317 Alpha virt. eigenvalues -- 2.71295 2.74095 2.77215 2.80326 2.81176 Alpha virt. eigenvalues -- 2.82209 2.87039 3.04065 3.09195 3.09934 Alpha virt. eigenvalues -- 3.13446 3.24830 3.25514 3.26402 3.27987 Alpha virt. eigenvalues -- 3.28636 3.30090 3.36810 3.39565 3.81716 Alpha virt. eigenvalues -- 4.05507 4.35152 4.35572 4.35995 4.36243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.804754 0.240137 -0.027884 -0.030078 -0.030283 0.240125 2 C 0.240137 4.945049 0.394105 0.394262 0.391353 -0.053244 3 H -0.027884 0.394105 0.463653 -0.022554 -0.021405 -0.003165 4 H -0.030078 0.394262 -0.022554 0.503564 -0.024901 -0.004104 5 H -0.030283 0.391353 -0.021405 -0.024901 0.506714 0.004618 6 C 0.240125 -0.053244 -0.003165 -0.004104 0.004618 4.944924 7 H -0.027873 -0.003148 0.003017 -0.000517 0.000069 0.394129 8 H -0.030280 0.004617 0.000068 0.000062 -0.000259 0.391355 9 H -0.030082 -0.004116 -0.000512 0.003279 0.000061 0.394259 10 C 0.253805 -0.048216 0.004135 -0.004120 -0.003614 -0.048220 11 H -0.029948 0.004915 -0.000225 0.000070 0.000009 -0.004167 12 H -0.029940 -0.004182 0.000023 -0.000536 0.003543 0.004914 13 H -0.028249 -0.003735 0.000054 0.003408 -0.000505 -0.003748 14 C 0.233288 -0.044913 -0.006362 0.004725 -0.002782 -0.044943 15 H -0.036318 -0.009033 -0.000250 -0.000046 0.004243 0.005949 16 H -0.036374 0.005944 0.000338 -0.000175 -0.000072 -0.009048 17 O -0.050111 -0.002212 0.010383 0.000211 -0.000840 -0.002164 18 H 0.004227 0.000227 -0.000242 -0.000002 -0.000022 0.000224 7 8 9 10 11 12 1 N -0.027873 -0.030280 -0.030082 0.253805 -0.029948 -0.029940 2 C -0.003148 0.004617 -0.004116 -0.048216 0.004915 -0.004182 3 H 0.003017 0.000068 -0.000512 0.004135 -0.000225 0.000023 4 H -0.000517 0.000062 0.003279 -0.004120 0.000070 -0.000536 5 H 0.000069 -0.000259 0.000061 -0.003614 0.000009 0.003543 6 C 0.394129 0.391355 0.394259 -0.048220 -0.004167 0.004914 7 H 0.463696 -0.021395 -0.022570 0.004134 0.000023 -0.000225 8 H -0.021395 0.506668 -0.024903 -0.003612 0.003537 0.000008 9 H -0.022570 -0.024903 0.503605 -0.004122 -0.000540 0.000072 10 C 0.004134 -0.003612 -0.004122 4.918356 0.392432 0.392430 11 H 0.000023 0.003537 -0.000540 0.392432 0.499513 -0.024335 12 H -0.000225 0.000008 0.000072 0.392430 -0.024335 0.499543 13 H 0.000054 -0.000501 0.003413 0.396273 -0.022892 -0.022894 14 C -0.006362 -0.002770 0.004724 -0.046659 -0.003419 -0.003412 15 H 0.000335 -0.000071 -0.000174 -0.001807 -0.000855 0.004508 16 H -0.000244 0.004247 -0.000046 -0.001788 0.004507 -0.000857 17 O 0.010320 -0.000846 0.000211 0.002047 -0.000007 -0.000007 18 H -0.000240 -0.000022 -0.000002 -0.000123 -0.000004 -0.000004 13 14 15 16 17 18 1 N -0.028249 0.233288 -0.036318 -0.036374 -0.050111 0.004227 2 C -0.003735 -0.044913 -0.009033 0.005944 -0.002212 0.000227 3 H 0.000054 -0.006362 -0.000250 0.000338 0.010383 -0.000242 4 H 0.003408 0.004725 -0.000046 -0.000175 0.000211 -0.000002 5 H -0.000505 -0.002782 0.004243 -0.000072 -0.000840 -0.000022 6 C -0.003748 -0.044943 0.005949 -0.009048 -0.002164 0.000224 7 H 0.000054 -0.006362 0.000335 -0.000244 0.010320 -0.000240 8 H -0.000501 -0.002770 -0.000071 0.004247 -0.000846 -0.000022 9 H 0.003413 0.004724 -0.000174 -0.000046 0.000211 -0.000002 10 C 0.396273 -0.046659 -0.001807 -0.001788 0.002047 -0.000123 11 H -0.022892 -0.003419 -0.000855 0.004507 -0.000007 -0.000004 12 H -0.022894 -0.003412 0.004508 -0.000857 -0.000007 -0.000004 13 H 0.487528 0.004148 -0.000082 -0.000083 -0.000077 0.000004 14 C 0.004148 4.719676 0.392313 0.392339 0.236684 -0.017238 15 H -0.000082 0.392313 0.560311 -0.043639 -0.035930 -0.002180 16 H -0.000083 0.392339 -0.043639 0.560315 -0.035972 -0.002140 17 O -0.000077 0.236684 -0.035930 -0.035972 8.105540 0.299312 18 H 0.000004 -0.017238 -0.002180 -0.002140 0.299312 0.359677 Mulliken atomic charges: 1 1 N -0.388918 2 C -0.207810 3 H 0.206825 4 H 0.177452 5 H 0.174073 6 C -0.207694 7 H 0.206799 8 H 0.174098 9 H 0.177443 10 C -0.201330 11 H 0.181387 12 H 0.181352 13 H 0.187885 14 C 0.190962 15 H 0.162729 16 H 0.162747 17 O -0.536544 18 H 0.358546 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.388918 2 C 0.350539 6 C 0.350646 10 C 0.349293 14 C 0.516438 17 O -0.177999 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1982.1449 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4371 Y= -7.0801 Z= -0.6169 Tot= 13.4654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7907 YY= -19.3456 ZZ= -26.4825 XY= 18.7006 XZ= -0.0842 YZ= -2.9704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7489 YY= -2.8060 ZZ= -9.9429 XY= 18.7006 XZ= -0.0842 YZ= -2.9704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 171.4115 YYY= 89.3709 ZZZ= -5.3605 XYY= 50.9532 XXY= -14.2116 XXZ= 5.6800 XZZ= 71.0276 YZZ= 40.8189 YYZ= 0.3372 XYZ= 6.3651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1210.2351 YYYY= -482.8485 ZZZZ= -189.2572 XXXY= -138.0588 XXXZ= -31.5970 YYYX= -236.1972 YYYZ= 20.9875 ZZZX= 9.3127 ZZZY= 18.0483 XXYY= -251.4646 XXZZ= -255.3760 YYZZ= -116.3877 XXYZ= -3.5909 YYXZ= -2.1275 ZZXY= -98.8807 N-N= 2.901990527048D+02 E-N=-1.242747645303D+03 KE= 2.871757948058D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002867240 0.005176979 0.001728048 2 6 0.003316628 0.008718585 0.011634096 3 1 -0.004162054 0.012688753 -0.001365864 4 1 -0.005087281 -0.008033920 0.011035478 5 1 0.014856364 -0.000382267 -0.000322857 6 6 -0.014805151 0.002406633 0.000581289 7 1 -0.003399672 0.012914159 -0.000971837 8 1 -0.004433061 -0.007239125 -0.012207953 9 1 -0.003483989 -0.007535708 0.011980536 10 6 0.005473423 -0.007969277 -0.004320412 11 1 -0.005215144 -0.007298139 -0.012039843 12 1 0.014994968 -0.000101470 0.000308173 13 1 -0.005302297 -0.005613221 0.011856048 14 6 -0.001845038 0.043627414 -0.022207688 15 1 0.018097715 -0.005922195 0.003999062 16 1 -0.006521923 -0.014635986 -0.011040352 17 8 -0.002747952 -0.022923764 0.017639935 18 1 0.003131703 0.002122550 -0.006285860 ------------------------------------------------------------------- Cartesian Forces: Max 0.043627414 RMS 0.010996454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026230058 RMS 0.008248560 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05172 0.05172 0.05172 0.05433 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06142 0.11248 0.13719 0.14614 0.14614 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22074 0.35740 0.35740 0.35740 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.73053331D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03918564 RMS(Int)= 0.00099534 Iteration 2 RMS(Cart)= 0.00089267 RMS(Int)= 0.00065066 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00065066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02623 0.00000 0.07000 0.07000 2.84790 R2 2.77790 0.02612 0.00000 0.06972 0.06972 2.84762 R3 2.77790 0.02310 0.00000 0.06164 0.06164 2.83954 R4 2.77790 0.01906 0.00000 0.05085 0.05085 2.82875 R5 2.02201 0.01335 0.00000 0.03427 0.03427 2.05628 R6 2.02201 0.01449 0.00000 0.03719 0.03719 2.05920 R7 2.02201 0.01486 0.00000 0.03814 0.03814 2.06015 R8 2.02201 0.01331 0.00000 0.03417 0.03417 2.05618 R9 2.02201 0.01485 0.00000 0.03813 0.03813 2.06013 R10 2.02201 0.01449 0.00000 0.03720 0.03720 2.05921 R11 2.02201 0.01501 0.00000 0.03853 0.03853 2.06053 R12 2.02201 0.01499 0.00000 0.03847 0.03847 2.06048 R13 2.02201 0.01410 0.00000 0.03619 0.03619 2.05819 R14 2.02201 0.01810 0.00000 0.04645 0.04645 2.06846 R15 2.02201 0.01809 0.00000 0.04643 0.04643 2.06844 R16 2.70231 -0.01975 0.00000 -0.04623 -0.04623 2.65608 R17 1.81414 0.00718 0.00000 0.01255 0.01255 1.82669 A1 1.91063 -0.00082 0.00000 0.00130 0.00125 1.91188 A2 1.91063 0.00100 0.00000 0.00801 0.00797 1.91860 A3 1.91063 0.00061 0.00000 0.00205 0.00207 1.91270 A4 1.91063 0.00101 0.00000 0.00783 0.00777 1.91841 A5 1.91063 0.00055 0.00000 0.00147 0.00148 1.91212 A6 1.91063 -0.00234 0.00000 -0.02066 -0.02064 1.89000 A7 1.91063 -0.00100 0.00000 -0.00509 -0.00510 1.90553 A8 1.91063 -0.00160 0.00000 -0.00869 -0.00871 1.90193 A9 1.91063 -0.00031 0.00000 -0.00266 -0.00268 1.90795 A10 1.91063 0.00162 0.00000 0.01095 0.01094 1.92157 A11 1.91063 0.00054 0.00000 0.00235 0.00234 1.91298 A12 1.91063 0.00076 0.00000 0.00314 0.00311 1.91375 A13 1.91063 -0.00108 0.00000 -0.00551 -0.00552 1.90511 A14 1.91063 -0.00040 0.00000 -0.00321 -0.00323 1.90740 A15 1.91063 -0.00163 0.00000 -0.00883 -0.00885 1.90178 A16 1.91063 0.00061 0.00000 0.00266 0.00265 1.91328 A17 1.91063 0.00170 0.00000 0.01151 0.01150 1.92213 A18 1.91063 0.00081 0.00000 0.00338 0.00336 1.91399 A19 1.91063 0.00054 0.00000 0.00383 0.00381 1.91445 A20 1.91063 0.00049 0.00000 0.00356 0.00354 1.91418 A21 1.91063 -0.00204 0.00000 -0.01307 -0.01307 1.89756 A22 1.91063 0.00003 0.00000 0.00332 0.00330 1.91393 A23 1.91063 0.00046 0.00000 0.00100 0.00100 1.91163 A24 1.91063 0.00051 0.00000 0.00136 0.00136 1.91199 A25 1.91063 -0.00142 0.00000 -0.02789 -0.02725 1.88338 A26 1.91063 -0.00146 0.00000 -0.02822 -0.02759 1.88305 A27 1.91063 -0.01829 0.00000 -0.07948 -0.07954 1.83110 A28 1.91063 0.00065 0.00000 0.01683 0.01432 1.92496 A29 1.91063 0.01026 0.00000 0.05942 0.05700 1.96764 A30 1.91063 0.01026 0.00000 0.05934 0.05690 1.96754 A31 1.91114 -0.00278 0.00000 -0.01569 -0.01569 1.89545 D1 -1.04914 -0.00003 0.00000 -0.00323 -0.00323 -1.05237 D2 1.04526 0.00036 0.00000 0.00174 0.00174 1.04700 D3 3.13965 0.00012 0.00000 -0.00136 -0.00137 3.13829 D4 3.13965 -0.00137 0.00000 -0.01852 -0.01852 3.12113 D5 -1.04914 -0.00098 0.00000 -0.01355 -0.01355 -1.06269 D6 1.04526 -0.00123 0.00000 -0.01666 -0.01666 1.02860 D7 1.04526 0.00051 0.00000 0.00062 0.00063 1.04589 D8 3.13965 0.00090 0.00000 0.00559 0.00560 -3.13793 D9 -1.04914 0.00066 0.00000 0.00249 0.00250 -1.04664 D10 1.04678 0.00007 0.00000 0.00402 0.00403 1.05081 D11 3.14118 -0.00009 0.00000 0.00194 0.00194 -3.14007 D12 -1.04761 -0.00034 0.00000 -0.00130 -0.00129 -1.04890 D13 3.14118 0.00141 0.00000 0.01943 0.01943 -3.12258 D14 -1.04761 0.00125 0.00000 0.01735 0.01735 -1.03027 D15 1.04678 0.00099 0.00000 0.01411 0.01412 1.06090 D16 -1.04762 -0.00051 0.00000 -0.00018 -0.00019 -1.04781 D17 1.04678 -0.00067 0.00000 -0.00227 -0.00228 1.04450 D18 3.14118 -0.00092 0.00000 -0.00550 -0.00551 3.13567 D19 3.14130 -0.00024 0.00000 0.00111 0.00113 -3.14075 D20 -1.04749 0.00043 0.00000 0.00970 0.00974 -1.03775 D21 1.04691 0.00010 0.00000 0.00555 0.00558 1.05248 D22 1.04691 -0.00046 0.00000 -0.01019 -0.01022 1.03668 D23 3.14130 0.00021 0.00000 -0.00160 -0.00162 3.13968 D24 -1.04749 -0.00012 0.00000 -0.00575 -0.00578 -1.05327 D25 -1.04749 -0.00032 0.00000 -0.00413 -0.00413 -1.05162 D26 1.04691 0.00035 0.00000 0.00447 0.00447 1.05138 D27 3.14130 0.00003 0.00000 0.00031 0.00031 -3.14157 D28 1.04697 0.00065 0.00000 0.00519 0.00563 1.05260 D29 3.14136 -0.00033 0.00000 -0.00856 -0.00896 3.13240 D30 -1.04743 0.00015 0.00000 -0.00183 -0.00181 -1.04924 D31 3.14136 0.00034 0.00000 0.00894 0.00934 -3.13248 D32 -1.04743 -0.00063 0.00000 -0.00481 -0.00525 -1.05267 D33 1.04697 -0.00015 0.00000 0.00192 0.00191 1.04887 D34 -1.04743 0.00048 0.00000 0.00678 0.00720 -1.04023 D35 1.04697 -0.00049 0.00000 -0.00697 -0.00739 1.03957 D36 3.14136 -0.00001 0.00000 -0.00025 -0.00024 3.14112 D37 3.13965 0.00001 0.00000 -0.00013 -0.00013 3.13953 D38 1.04526 0.00666 0.00000 0.04632 0.04922 1.09448 D39 -1.04914 -0.00670 0.00000 -0.04702 -0.04993 -1.09906 Item Value Threshold Converged? Maximum Force 0.026230 0.000450 NO RMS Force 0.008249 0.000300 NO Maximum Displacement 0.107811 0.001800 NO RMS Displacement 0.039099 0.001200 NO Predicted change in Energy=-9.199692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.557615 -1.459440 0.150258 2 6 0 -2.054477 -0.742583 1.376695 3 1 0 -2.410466 0.285553 1.361052 4 1 0 -2.426739 -1.254276 2.263823 5 1 0 -0.964338 -0.752250 1.378274 6 6 0 -4.064487 -1.453123 0.145354 7 1 0 -4.417163 -0.423855 0.133076 8 1 0 -4.423852 -1.973879 -0.742426 9 1 0 -4.423654 -1.961975 1.039494 10 6 0 -2.051636 -2.874272 0.140338 11 1 0 -2.417134 -3.388925 -0.748756 12 1 0 -0.961278 -2.874215 0.141962 13 1 0 -2.417382 -3.382610 1.031443 14 6 0 -2.049659 -0.770287 -1.077664 15 1 0 -0.955759 -0.798551 -1.051354 16 1 0 -2.422683 -1.317630 -1.949074 17 8 0 -2.561424 0.536286 -0.997060 18 1 0 -2.261581 1.033112 -1.770141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507043 0.000000 3 H 2.129007 1.088134 0.000000 4 H 2.127529 1.089681 1.785030 0.000000 5 H 2.132293 1.090183 1.780061 1.781809 0.000000 6 C 1.506893 2.461952 2.690112 2.685083 3.409141 7 H 2.128532 2.688952 2.457237 3.031744 3.685154 8 H 2.131753 3.408915 3.685563 3.680193 4.237686 9 H 2.127295 2.685819 3.034420 2.446935 3.680363 10 C 1.502619 2.464282 3.406376 2.697087 2.686574 11 H 2.133278 3.413530 4.237112 3.692215 3.686045 12 H 2.133061 2.695088 3.683810 3.045336 2.455852 13 H 2.120080 2.687125 3.682949 2.459402 3.024967 14 C 1.496911 2.454519 2.681848 3.397347 2.685121 15 H 2.108693 2.665658 3.018469 3.655389 2.430084 16 H 2.108438 3.395142 3.677944 4.213375 3.676638 17 O 2.302015 2.743577 2.376204 3.722581 3.138984 18 H 3.160440 3.619194 3.222636 4.640290 3.844851 6 7 8 9 10 6 C 0.000000 7 H 1.088083 0.000000 8 H 1.090176 1.780204 0.000000 9 H 1.089687 1.785344 1.781960 0.000000 10 C 2.463993 3.405924 2.686520 2.695781 0.000000 11 H 2.694538 3.683665 2.455466 3.043049 1.090387 12 H 3.413125 4.236447 3.685399 3.691313 1.090359 13 H 2.687197 3.682448 3.026063 2.458332 1.089149 14 C 2.453888 2.681600 2.682873 3.396812 2.431108 15 H 3.394814 3.677579 3.674847 4.213253 2.632431 16 H 2.664678 3.018631 2.427208 3.653848 2.631816 17 O 2.742637 2.375467 3.135986 3.722468 3.631180 18 H 3.619525 3.223588 3.843645 4.641030 4.354499 11 12 13 14 15 11 H 0.000000 12 H 1.782645 0.000000 13 H 1.780210 1.780415 0.000000 14 C 2.664674 2.664315 3.377541 0.000000 15 H 2.989518 2.394246 3.626533 1.094582 0.000000 16 H 2.393963 2.988493 3.625969 1.094572 1.796443 17 O 3.935703 3.935652 4.415124 1.405536 2.088755 18 H 4.541128 4.540279 5.231802 1.943369 2.361529 16 17 18 16 H 0.000000 17 O 2.088680 0.000000 18 H 2.363040 0.966642 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5983608 2.7725800 2.7650373 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.0781656455 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392392638 A.U. after 11 cycles Convg = 0.5480D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000137067 -0.005366228 0.003440087 2 6 0.001206059 0.002826092 0.005621597 3 1 -0.000365444 -0.000627238 -0.001380720 4 1 -0.000575313 -0.001355309 -0.000712715 5 1 0.000354737 -0.000967234 -0.001102108 6 6 -0.006415301 0.000200047 0.001019426 7 1 0.001532728 0.000040447 -0.000233005 8 1 0.001238105 -0.000670017 -0.000554178 9 1 0.001410872 -0.000654921 0.000495077 10 6 0.000917843 -0.004329773 0.001057396 11 1 -0.000904590 0.000872926 -0.000364142 12 1 0.000190089 0.001270946 0.000303251 13 1 -0.000300836 -0.000041946 0.000505481 14 6 -0.003784633 0.017511749 -0.003932478 15 1 0.001277572 -0.001705576 0.000724384 16 1 -0.000226905 -0.002232168 -0.000184683 17 8 0.005304797 -0.007485160 -0.004327840 18 1 -0.000722712 0.002713363 -0.000374828 ------------------------------------------------------------------- Cartesian Forces: Max 0.017511749 RMS 0.003390321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011320338 RMS 0.001989169 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.02D-03 DEPred=-9.20D-03 R= 9.80D-01 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2530D-01 Trust test= 9.80D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05082 0.05170 0.05297 0.06004 0.06031 Eigenvalues --- 0.06112 0.06117 0.06127 0.06132 0.06138 Eigenvalues --- 0.06472 0.10403 0.13308 0.14510 0.14722 Eigenvalues --- 0.15664 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.23782 0.30905 0.35740 0.35740 0.36218 Eigenvalues --- 0.37198 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39880 0.41611 0.55402 RFO step: Lambda=-1.59905317D-03 EMin= 7.65813498D-03 Quartic linear search produced a step of 0.06168. Iteration 1 RMS(Cart)= 0.02171337 RMS(Int)= 0.00025760 Iteration 2 RMS(Cart)= 0.00027417 RMS(Int)= 0.00012219 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84790 0.00212 0.00432 0.00840 0.01272 2.86062 R2 2.84762 0.00223 0.00430 0.00870 0.01300 2.86062 R3 2.83954 0.00205 0.00380 0.00795 0.01175 2.85129 R4 2.82875 0.01132 0.00314 0.03501 0.03815 2.86690 R5 2.05628 -0.00045 0.00211 -0.00025 0.00187 2.05814 R6 2.05920 0.00025 0.00229 0.00185 0.00414 2.06334 R7 2.06015 0.00036 0.00235 0.00219 0.00454 2.06469 R8 2.05618 -0.00045 0.00211 -0.00025 0.00186 2.05804 R9 2.06013 0.00036 0.00235 0.00219 0.00454 2.06467 R10 2.05921 0.00025 0.00229 0.00183 0.00413 2.06334 R11 2.06053 0.00019 0.00238 0.00171 0.00409 2.06462 R12 2.06048 0.00019 0.00237 0.00171 0.00408 2.06456 R13 2.05819 0.00053 0.00223 0.00262 0.00485 2.06304 R14 2.06846 0.00134 0.00286 0.00521 0.00808 2.07654 R15 2.06844 0.00134 0.00286 0.00522 0.00808 2.07652 R16 2.65608 -0.00637 -0.00285 -0.01785 -0.02070 2.63538 R17 1.82669 0.00147 0.00077 0.00319 0.00396 1.83065 A1 1.91188 0.00009 0.00008 -0.00080 -0.00084 1.91104 A2 1.91860 -0.00052 0.00049 -0.00907 -0.00862 1.90998 A3 1.91270 0.00033 0.00013 0.00794 0.00806 1.92077 A4 1.91841 -0.00050 0.00048 -0.00883 -0.00839 1.91002 A5 1.91212 0.00032 0.00009 0.00794 0.00802 1.92014 A6 1.89000 0.00029 -0.00127 0.00297 0.00174 1.89174 A7 1.90553 -0.00143 -0.00031 -0.00868 -0.00904 1.89649 A8 1.90193 -0.00172 -0.00054 -0.01176 -0.01237 1.88955 A9 1.90795 -0.00154 -0.00017 -0.01082 -0.01106 1.89689 A10 1.92157 0.00172 0.00067 0.01298 0.01361 1.93518 A11 1.91298 0.00152 0.00014 0.01045 0.01054 1.92351 A12 1.91375 0.00139 0.00019 0.00747 0.00756 1.92131 A13 1.90511 -0.00141 -0.00034 -0.00856 -0.00894 1.89617 A14 1.90740 -0.00154 -0.00020 -0.01089 -0.01117 1.89623 A15 1.90178 -0.00172 -0.00055 -0.01176 -0.01238 1.88940 A16 1.91328 0.00151 0.00016 0.01039 0.01050 1.92378 A17 1.92213 0.00172 0.00071 0.01305 0.01372 1.93585 A18 1.91399 0.00138 0.00021 0.00736 0.00746 1.92145 A19 1.91445 -0.00151 0.00024 -0.00993 -0.00972 1.90472 A20 1.91418 -0.00152 0.00022 -0.01001 -0.00982 1.90436 A21 1.89756 0.00016 -0.00081 0.00090 0.00009 1.89766 A22 1.91393 0.00150 0.00020 0.00953 0.00968 1.92361 A23 1.91163 0.00068 0.00006 0.00467 0.00473 1.91635 A24 1.91199 0.00069 0.00008 0.00477 0.00485 1.91684 A25 1.88338 -0.00325 -0.00168 -0.02187 -0.02386 1.85953 A26 1.88305 -0.00325 -0.00170 -0.02191 -0.02391 1.85913 A27 1.83110 0.00775 -0.00491 0.03827 0.03343 1.86452 A28 1.92496 0.00091 0.00088 -0.00810 -0.00803 1.91693 A29 1.96764 -0.00108 0.00352 0.00635 0.00992 1.97756 A30 1.96754 -0.00107 0.00351 0.00644 0.01000 1.97754 A31 1.89545 0.00442 -0.00097 0.02859 0.02762 1.92307 D1 -1.05237 -0.00060 -0.00020 -0.01549 -0.01568 -1.06805 D2 1.04700 -0.00040 0.00011 -0.01200 -0.01191 1.03509 D3 3.13829 -0.00066 -0.00008 -0.01645 -0.01652 3.12177 D4 3.12113 0.00029 -0.00114 0.00165 0.00051 3.12164 D5 -1.06269 0.00049 -0.00084 0.00514 0.00428 -1.05841 D6 1.02860 0.00023 -0.00103 0.00069 -0.00033 1.02827 D7 1.04589 0.00005 0.00004 -0.00132 -0.00128 1.04461 D8 -3.13793 0.00025 0.00035 0.00216 0.00250 -3.13543 D9 -1.04664 -0.00001 0.00015 -0.00229 -0.00211 -1.04875 D10 1.05081 0.00062 0.00025 0.01641 0.01665 1.06746 D11 -3.14007 0.00068 0.00012 0.01736 0.01746 -3.12261 D12 -1.04890 0.00041 -0.00008 0.01275 0.01269 -1.03621 D13 -3.12258 -0.00029 0.00120 -0.00088 0.00033 -3.12225 D14 -1.03027 -0.00023 0.00107 0.00007 0.00113 -1.02914 D15 1.06090 -0.00050 0.00087 -0.00454 -0.00364 1.05726 D16 -1.04781 -0.00004 -0.00001 0.00224 0.00222 -1.04559 D17 1.04450 0.00002 -0.00014 0.00319 0.00303 1.04753 D18 3.13567 -0.00025 -0.00034 -0.00141 -0.00174 3.13393 D19 -3.14075 -0.00024 0.00007 -0.00575 -0.00568 3.13676 D20 -1.03775 -0.00030 0.00060 -0.00648 -0.00585 -1.04360 D21 1.05248 -0.00027 0.00034 -0.00608 -0.00572 1.04677 D22 1.03668 0.00030 -0.00063 0.00662 0.00595 1.04264 D23 3.13968 0.00024 -0.00010 0.00589 0.00578 -3.13772 D24 -1.05327 0.00027 -0.00036 0.00629 0.00592 -1.04735 D25 -1.05162 0.00003 -0.00025 0.00037 0.00010 -1.05152 D26 1.05138 -0.00003 0.00028 -0.00036 -0.00007 1.05131 D27 -3.14157 0.00000 0.00002 0.00004 0.00006 -3.14151 D28 1.05260 0.00100 0.00035 0.01310 0.01319 1.06578 D29 3.13240 -0.00150 -0.00055 -0.02060 -0.02092 3.11148 D30 -1.04924 -0.00025 -0.00011 -0.00372 -0.00384 -1.05308 D31 -3.13248 0.00151 0.00058 0.02194 0.02228 -3.11020 D32 -1.05267 -0.00099 -0.00032 -0.01176 -0.01182 -1.06450 D33 1.04887 0.00026 0.00012 0.00512 0.00525 1.05412 D34 -1.04023 0.00126 0.00044 0.01766 0.01786 -1.02237 D35 1.03957 -0.00124 -0.00046 -0.01604 -0.01624 1.02333 D36 3.14112 0.00002 -0.00001 0.00084 0.00083 -3.14123 D37 3.13953 0.00000 -0.00001 -0.00028 -0.00028 3.13924 D38 1.09448 -0.00026 0.00304 -0.00056 0.00249 1.09696 D39 -1.09906 0.00025 -0.00308 -0.00001 -0.00310 -1.10216 Item Value Threshold Converged? Maximum Force 0.011320 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.093385 0.001800 NO RMS Displacement 0.021620 0.001200 NO Predicted change in Energy=-8.286926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.562509 -1.451681 0.153621 2 6 0 -2.057709 -0.746423 1.394305 3 1 0 -2.415783 0.282061 1.380548 4 1 0 -2.437080 -1.278864 2.268817 5 1 0 -0.965314 -0.765870 1.387938 6 6 0 -4.076254 -1.459982 0.157873 7 1 0 -4.430071 -0.430049 0.147117 8 1 0 -4.425181 -1.988538 -0.732409 9 1 0 -4.412912 -1.978417 1.057911 10 6 0 -2.052674 -2.871714 0.140869 11 1 0 -2.423791 -3.377407 -0.753676 12 1 0 -0.960224 -2.859573 0.141848 13 1 0 -2.418097 -3.383364 1.033349 14 6 0 -2.050577 -0.748211 -1.089216 15 1 0 -0.953795 -0.803620 -1.050734 16 1 0 -2.422923 -1.322350 -1.948978 17 8 0 -2.538994 0.557274 -1.044330 18 1 0 -2.237442 1.053805 -1.819559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513773 0.000000 3 H 2.129023 1.089122 0.000000 4 H 2.125948 1.091873 1.796097 0.000000 5 H 2.131879 1.092587 1.789434 1.790309 0.000000 6 C 1.513773 2.472338 2.699410 2.678765 3.416548 7 H 2.128746 2.698828 2.466943 3.032180 3.695532 8 H 2.131387 3.416239 3.695659 3.669270 4.238097 9 H 2.125837 2.679170 3.033543 2.420657 3.669485 10 C 1.508837 2.467385 3.408071 2.685723 2.678080 11 H 2.133273 3.416127 4.236353 3.679610 3.678831 12 H 2.132983 2.690451 3.677349 3.033768 2.436464 13 H 2.127481 2.685820 3.681833 2.440423 3.014563 14 C 1.517098 2.483532 2.700846 3.421603 2.704514 15 H 2.111496 2.683303 3.037638 3.666799 2.438991 16 H 2.111193 3.412128 3.695934 4.218044 3.683654 17 O 2.339132 2.806813 2.443554 3.789292 3.184824 18 H 3.205708 3.688095 3.296677 4.711265 3.900969 6 7 8 9 10 6 C 0.000000 7 H 1.089066 0.000000 8 H 1.092577 1.789548 0.000000 9 H 1.091872 1.796465 1.790391 0.000000 10 C 2.467418 3.407900 2.677947 2.685083 0.000000 11 H 2.690367 3.677433 2.436179 3.032429 1.092550 12 H 3.415956 4.235853 3.678172 3.679220 1.092518 13 H 2.686139 3.681782 3.015266 2.440034 1.091715 14 C 2.482985 2.700322 2.702677 3.421138 2.454053 15 H 3.411934 3.695795 3.681832 4.218059 2.627635 16 H 2.681653 3.036191 2.435751 3.664951 2.627751 17 O 2.806738 2.443466 3.183733 3.789553 3.660486 18 H 3.689253 3.298069 3.901788 4.712417 4.391710 11 12 13 14 15 11 H 0.000000 12 H 1.792246 0.000000 13 H 1.787044 1.787323 0.000000 14 C 2.676667 2.676235 3.403584 0.000000 15 H 2.978845 2.376812 3.625281 1.098855 0.000000 16 H 2.377396 2.978942 3.625201 1.098849 1.798406 17 O 3.947083 3.946437 4.456455 1.394581 2.089241 18 H 4.561412 4.559926 5.278275 1.953352 2.385135 16 17 18 16 H 0.000000 17 O 2.089221 0.000000 18 H 2.386894 0.968740 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5647906 2.7163536 2.7058034 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3974252459 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393063498 A.U. after 10 cycles Convg = 0.7189D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000882382 -0.001238463 0.002196930 2 6 0.000414164 0.000531593 0.000109230 3 1 0.000296900 -0.000768550 -0.000189416 4 1 0.000428193 0.000843870 -0.001117320 5 1 -0.001391919 -0.000009447 -0.000012600 6 6 -0.000471878 0.000181990 -0.000445292 7 1 0.000436912 -0.000723518 -0.000140065 8 1 0.000464391 0.000657069 0.001131625 9 1 0.000354578 0.000845795 -0.001149581 10 6 0.000794356 -0.000517946 -0.000984015 11 1 0.000478253 0.000603863 0.001134959 12 1 -0.001369879 -0.000032828 0.000012845 13 1 0.000293996 0.000929657 -0.001021821 14 6 0.000183133 0.004817290 -0.003042408 15 1 -0.000988382 -0.000403188 0.000187074 16 1 0.000357586 0.000082587 0.001011863 17 8 0.000899006 -0.005022186 0.001369895 18 1 -0.000297028 -0.000777587 0.000948097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022186 RMS 0.001288335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005564880 RMS 0.001025296 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.71D-04 DEPred=-8.29D-04 R= 8.10D-01 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2188D-01 Trust test= 8.10D-01 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05130 0.05283 0.05389 0.05826 0.06117 Eigenvalues --- 0.06181 0.06204 0.06213 0.06254 0.06264 Eigenvalues --- 0.06649 0.09285 0.13438 0.14514 0.14735 Eigenvalues --- 0.14910 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16132 Eigenvalues --- 0.27645 0.29822 0.35740 0.35741 0.36453 Eigenvalues --- 0.37195 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37322 Eigenvalues --- 0.40696 0.44916 0.55860 RFO step: Lambda=-2.51531755D-04 EMin= 7.60955745D-03 Quartic linear search produced a step of -0.15104. Iteration 1 RMS(Cart)= 0.01100001 RMS(Int)= 0.00007574 Iteration 2 RMS(Cart)= 0.00007433 RMS(Int)= 0.00002896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86062 -0.00080 -0.00192 0.00157 -0.00035 2.86027 R2 2.86062 -0.00079 -0.00196 0.00168 -0.00028 2.86033 R3 2.85129 -0.00085 -0.00177 0.00120 -0.00058 2.85071 R4 2.86690 -0.00094 -0.00576 0.00914 0.00338 2.87028 R5 2.05814 -0.00082 -0.00028 -0.00153 -0.00181 2.05633 R6 2.06334 -0.00146 -0.00063 -0.00232 -0.00294 2.06040 R7 2.06469 -0.00139 -0.00069 -0.00204 -0.00273 2.06196 R8 2.05804 -0.00082 -0.00028 -0.00153 -0.00181 2.05622 R9 2.06467 -0.00139 -0.00069 -0.00205 -0.00273 2.06194 R10 2.06334 -0.00146 -0.00062 -0.00232 -0.00295 2.06039 R11 2.06462 -0.00137 -0.00062 -0.00214 -0.00276 2.06186 R12 2.06456 -0.00137 -0.00062 -0.00215 -0.00276 2.06180 R13 2.06304 -0.00137 -0.00073 -0.00189 -0.00263 2.06042 R14 2.07654 -0.00096 -0.00122 -0.00001 -0.00123 2.07530 R15 2.07652 -0.00096 -0.00122 0.00000 -0.00122 2.07530 R16 2.63538 -0.00556 0.00313 -0.01782 -0.01469 2.62069 R17 1.83065 -0.00125 -0.00060 -0.00079 -0.00139 1.82926 A1 1.91104 0.00008 0.00013 -0.00030 -0.00021 1.91083 A2 1.90998 0.00033 0.00130 0.00392 0.00522 1.91520 A3 1.92077 -0.00045 -0.00122 -0.00481 -0.00604 1.91473 A4 1.91002 0.00037 0.00127 0.00422 0.00549 1.91551 A5 1.92014 -0.00049 -0.00121 -0.00503 -0.00626 1.91388 A6 1.89174 0.00016 -0.00026 0.00212 0.00187 1.89361 A7 1.89649 -0.00027 0.00137 -0.00450 -0.00313 1.89336 A8 1.88955 0.00019 0.00187 -0.00243 -0.00055 1.88900 A9 1.89689 -0.00004 0.00167 -0.00353 -0.00185 1.89504 A10 1.93518 0.00004 -0.00206 0.00416 0.00211 1.93730 A11 1.92351 0.00007 -0.00159 0.00301 0.00142 1.92493 A12 1.92131 0.00001 -0.00114 0.00292 0.00180 1.92310 A13 1.89617 -0.00032 0.00135 -0.00480 -0.00344 1.89273 A14 1.89623 -0.00001 0.00169 -0.00337 -0.00168 1.89455 A15 1.88940 0.00022 0.00187 -0.00221 -0.00033 1.88907 A16 1.92378 0.00007 -0.00159 0.00287 0.00129 1.92507 A17 1.93585 0.00004 -0.00207 0.00415 0.00209 1.93794 A18 1.92145 0.00000 -0.00113 0.00299 0.00187 1.92333 A19 1.90472 0.00013 0.00147 -0.00209 -0.00062 1.90410 A20 1.90436 0.00011 0.00148 -0.00227 -0.00078 1.90358 A21 1.89766 -0.00055 -0.00001 -0.00319 -0.00321 1.89445 A22 1.92361 -0.00003 -0.00146 0.00342 0.00197 1.92557 A23 1.91635 0.00016 -0.00071 0.00197 0.00125 1.91761 A24 1.91684 0.00017 -0.00073 0.00202 0.00128 1.91812 A25 1.85953 0.00086 0.00360 -0.00621 -0.00254 1.85699 A26 1.85913 0.00086 0.00361 -0.00626 -0.00258 1.85655 A27 1.86452 -0.00493 -0.00505 -0.01007 -0.01513 1.84939 A28 1.91693 -0.00036 0.00121 0.00068 0.00194 1.91887 A29 1.97756 0.00167 -0.00150 0.00979 0.00819 1.98575 A30 1.97754 0.00165 -0.00151 0.00957 0.00796 1.98550 A31 1.92307 -0.00032 -0.00417 0.00679 0.00262 1.92569 D1 -1.06805 0.00042 0.00237 -0.00245 -0.00008 -1.06814 D2 1.03509 0.00042 0.00180 -0.00148 0.00032 1.03541 D3 3.12177 0.00052 0.00250 -0.00139 0.00111 3.12287 D4 3.12164 -0.00029 -0.00008 -0.00983 -0.00991 3.11172 D5 -1.05841 -0.00029 -0.00065 -0.00886 -0.00951 -1.06792 D6 1.02827 -0.00019 0.00005 -0.00877 -0.00872 1.01955 D7 1.04461 -0.00041 0.00019 -0.01192 -0.01172 1.03289 D8 -3.13543 -0.00042 -0.00038 -0.01095 -0.01132 3.13643 D9 -1.04875 -0.00031 0.00032 -0.01085 -0.01054 -1.05929 D10 1.06746 -0.00040 -0.00252 0.00358 0.00107 1.06853 D11 -3.12261 -0.00051 -0.00264 0.00228 -0.00036 -3.12297 D12 -1.03621 -0.00038 -0.00192 0.00266 0.00074 -1.03547 D13 -3.12225 0.00029 -0.00005 0.01078 0.01073 -3.11152 D14 -1.02914 0.00018 -0.00017 0.00947 0.00931 -1.01983 D15 1.05726 0.00030 0.00055 0.00986 0.01041 1.06767 D16 -1.04559 0.00041 -0.00034 0.01291 0.01257 -1.03301 D17 1.04753 0.00030 -0.00046 0.01161 0.01115 1.05868 D18 3.13393 0.00043 0.00026 0.01199 0.01225 -3.13701 D19 3.13676 0.00021 0.00086 0.00173 0.00259 3.13935 D20 -1.04360 0.00032 0.00088 0.00326 0.00414 -1.03946 D21 1.04677 0.00026 0.00086 0.00247 0.00334 1.05011 D22 1.04264 -0.00033 -0.00090 -0.00287 -0.00377 1.03887 D23 -3.13772 -0.00021 -0.00087 -0.00134 -0.00222 -3.13994 D24 -1.04735 -0.00027 -0.00089 -0.00213 -0.00302 -1.05038 D25 -1.05152 -0.00005 -0.00001 -0.00052 -0.00054 -1.05206 D26 1.05131 0.00007 0.00001 0.00100 0.00101 1.05232 D27 -3.14151 0.00001 -0.00001 0.00022 0.00021 -3.14130 D28 1.06578 0.00003 -0.00199 0.00590 0.00396 1.06974 D29 3.11148 0.00046 0.00316 0.00061 0.00371 3.11519 D30 -1.05308 0.00023 0.00058 0.00312 0.00369 -1.04939 D31 -3.11020 -0.00046 -0.00336 -0.00078 -0.00408 -3.11428 D32 -1.06450 -0.00004 0.00179 -0.00607 -0.00433 -1.06883 D33 1.05412 -0.00026 -0.00079 -0.00356 -0.00435 1.04978 D34 -1.02237 -0.00020 -0.00270 0.00268 0.00004 -1.02233 D35 1.02333 0.00022 0.00245 -0.00261 -0.00021 1.02312 D36 -3.14123 0.00000 -0.00013 -0.00010 -0.00023 -3.14146 D37 3.13924 0.00000 0.00004 -0.00037 -0.00033 3.13891 D38 1.09696 0.00115 -0.00038 0.00819 0.00791 1.10487 D39 -1.10216 -0.00116 0.00047 -0.00911 -0.00874 -1.11090 Item Value Threshold Converged? Maximum Force 0.005565 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.051836 0.001800 NO RMS Displacement 0.011000 0.001200 NO Predicted change in Energy=-1.483345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.560765 -1.456652 0.153663 2 6 0 -2.056180 -0.743912 1.389927 3 1 0 -2.410127 0.284743 1.363669 4 1 0 -2.440382 -1.267065 2.265992 5 1 0 -0.965337 -0.768978 1.384756 6 6 0 -4.074388 -1.457041 0.153616 7 1 0 -4.418928 -0.425143 0.132304 8 1 0 -4.421344 -1.990337 -0.732827 9 1 0 -4.415475 -1.964974 1.056081 10 6 0 -2.050625 -2.876246 0.140285 11 1 0 -2.422015 -3.380624 -0.753108 12 1 0 -0.959652 -2.862963 0.142146 13 1 0 -2.417113 -3.384836 1.032379 14 6 0 -2.049964 -0.749346 -1.089645 15 1 0 -0.953895 -0.804881 -1.049670 16 1 0 -2.423085 -1.323898 -1.947970 17 8 0 -2.547013 0.543670 -1.024176 18 1 0 -2.255040 1.055560 -1.792128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513590 0.000000 3 H 2.125856 1.088163 0.000000 4 H 2.124234 1.090317 1.795330 0.000000 5 H 2.129290 1.091143 1.788348 1.788973 0.000000 6 C 1.513623 2.471878 2.695887 2.677349 3.413991 7 H 2.125379 2.695516 2.460789 3.029208 3.689735 8 H 2.128953 3.413746 3.690025 3.666095 4.233186 9 H 2.124312 2.677447 3.029400 2.419082 3.666318 10 C 1.508531 2.471535 3.408484 2.694439 2.677151 11 H 2.131467 3.417410 4.232707 3.685435 3.676013 12 H 2.131057 2.692528 3.674785 3.041409 2.434930 13 H 2.123834 2.689349 3.684510 2.450979 3.012398 14 C 1.518886 2.479586 2.686598 3.417712 2.701752 15 H 2.110651 2.677757 3.021936 3.662905 2.434718 16 H 2.110317 3.407720 3.681691 4.214380 3.679678 17 O 2.321375 2.779690 2.405740 3.757038 3.166654 18 H 3.192300 3.661027 3.252271 4.679453 3.883924 6 7 8 9 10 6 C 0.000000 7 H 1.088106 0.000000 8 H 1.091130 1.788376 0.000000 9 H 1.090312 1.795677 1.789098 0.000000 10 C 2.471828 3.408346 2.677212 2.694738 0.000000 11 H 2.693076 3.675117 2.435288 3.041565 1.091091 12 H 3.417357 4.231980 3.675645 3.685699 1.091056 13 H 2.689829 3.684723 3.012893 2.451535 1.090325 14 C 2.478875 2.685192 2.700152 3.417241 2.456915 15 H 3.407445 3.680722 3.678165 4.214563 2.628566 16 H 2.676040 3.019716 2.431820 3.661273 2.628558 17 O 2.779013 2.404186 3.165311 3.756583 3.646669 18 H 3.661845 3.252434 3.884903 4.680107 4.385784 11 12 13 14 15 11 H 0.000000 12 H 1.791078 0.000000 13 H 1.785498 1.785794 0.000000 14 C 2.678676 2.678333 3.403468 0.000000 15 H 2.979559 2.378268 3.623824 1.098203 0.000000 16 H 2.378617 2.979755 3.623531 1.098203 1.798566 17 O 3.935631 3.935120 4.436153 1.386808 2.087407 18 H 4.559295 4.557880 5.265095 1.947620 2.388612 16 17 18 16 H 0.000000 17 O 2.087239 0.000000 18 H 2.390470 0.968003 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5702099 2.7374625 2.7270459 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9943691395 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393206402 A.U. after 10 cycles Convg = 0.4798D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000242119 -0.001314562 0.001148965 2 6 -0.000055814 -0.000380500 -0.000609522 3 1 0.000217136 -0.000309507 0.000217697 4 1 0.000206079 0.000405688 -0.000174441 5 1 -0.000419735 0.000059889 0.000233738 6 6 0.000682857 -0.000119241 -0.000149036 7 1 -0.000104219 -0.000422162 0.000009307 8 1 -0.000074491 0.000176335 0.000437014 9 1 -0.000109423 0.000289571 -0.000373065 10 6 -0.000217837 0.000887769 -0.000155833 11 1 0.000222967 0.000089307 0.000376718 12 1 -0.000420068 -0.000133812 -0.000010282 13 1 0.000164819 0.000104712 -0.000333130 14 6 -0.000000218 -0.000082348 0.000044374 15 1 -0.000376346 0.000030593 -0.000263251 16 1 0.000329057 0.000273553 0.000167125 17 8 0.000457835 0.000468224 -0.001016069 18 1 -0.000260479 -0.000023510 0.000449691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314562 RMS 0.000408465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000975433 RMS 0.000267030 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-04 DEPred=-1.48D-04 R= 9.63D-01 SS= 1.41D+00 RLast= 5.07D-02 DXNew= 8.4853D-01 1.5201D-01 Trust test= 9.63D-01 RLast= 5.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00741 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05157 0.05246 0.05271 0.05933 0.06122 Eigenvalues --- 0.06205 0.06237 0.06242 0.06266 0.06272 Eigenvalues --- 0.06657 0.10030 0.13357 0.14524 0.14721 Eigenvalues --- 0.15426 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16103 0.16610 Eigenvalues --- 0.27128 0.29713 0.35740 0.35763 0.36424 Eigenvalues --- 0.37209 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37292 Eigenvalues --- 0.38136 0.46962 0.55497 RFO step: Lambda=-2.26700344D-05 EMin= 7.40830808D-03 Quartic linear search produced a step of -0.04132. Iteration 1 RMS(Cart)= 0.00239638 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86027 -0.00039 0.00001 -0.00105 -0.00104 2.85923 R2 2.86033 -0.00039 0.00001 -0.00105 -0.00104 2.85930 R3 2.85071 -0.00098 0.00002 -0.00259 -0.00257 2.84814 R4 2.87028 0.00087 -0.00014 0.00215 0.00201 2.87229 R5 2.05633 -0.00037 0.00007 -0.00103 -0.00096 2.05537 R6 2.06040 -0.00041 0.00012 -0.00127 -0.00115 2.05925 R7 2.06196 -0.00042 0.00011 -0.00128 -0.00117 2.06079 R8 2.05622 -0.00037 0.00007 -0.00103 -0.00095 2.05527 R9 2.06194 -0.00042 0.00011 -0.00128 -0.00117 2.06077 R10 2.06039 -0.00041 0.00012 -0.00127 -0.00115 2.05924 R11 2.06186 -0.00042 0.00011 -0.00129 -0.00117 2.06069 R12 2.06180 -0.00042 0.00011 -0.00128 -0.00117 2.06063 R13 2.06042 -0.00038 0.00011 -0.00118 -0.00107 2.05935 R14 2.07530 -0.00039 0.00005 -0.00108 -0.00103 2.07427 R15 2.07530 -0.00038 0.00005 -0.00107 -0.00102 2.07428 R16 2.62069 0.00032 0.00061 -0.00058 0.00003 2.62071 R17 1.82926 -0.00045 0.00006 -0.00092 -0.00086 1.82840 A1 1.91083 0.00006 0.00001 0.00088 0.00089 1.91172 A2 1.91520 -0.00001 -0.00022 0.00070 0.00048 1.91569 A3 1.91473 -0.00001 0.00025 -0.00085 -0.00060 1.91412 A4 1.91551 0.00000 -0.00023 0.00076 0.00053 1.91604 A5 1.91388 -0.00001 0.00026 -0.00084 -0.00058 1.91330 A6 1.89361 -0.00003 -0.00008 -0.00066 -0.00074 1.89287 A7 1.89336 0.00025 0.00013 0.00124 0.00137 1.89473 A8 1.88900 0.00028 0.00002 0.00164 0.00167 1.89067 A9 1.89504 0.00024 0.00008 0.00143 0.00151 1.89654 A10 1.93730 -0.00028 -0.00009 -0.00169 -0.00178 1.93552 A11 1.92493 -0.00021 -0.00006 -0.00108 -0.00114 1.92380 A12 1.92310 -0.00025 -0.00007 -0.00137 -0.00145 1.92166 A13 1.89273 0.00025 0.00014 0.00119 0.00133 1.89406 A14 1.89455 0.00024 0.00007 0.00144 0.00151 1.89606 A15 1.88907 0.00027 0.00001 0.00159 0.00161 1.89068 A16 1.92507 -0.00021 -0.00005 -0.00109 -0.00114 1.92393 A17 1.93794 -0.00027 -0.00009 -0.00165 -0.00173 1.93621 A18 1.92333 -0.00024 -0.00008 -0.00132 -0.00140 1.92193 A19 1.90410 0.00015 0.00003 0.00099 0.00101 1.90512 A20 1.90358 0.00014 0.00003 0.00093 0.00096 1.90454 A21 1.89445 0.00007 0.00013 0.00001 0.00014 1.89459 A22 1.92557 -0.00014 -0.00008 -0.00073 -0.00081 1.92476 A23 1.91761 -0.00011 -0.00005 -0.00058 -0.00063 1.91697 A24 1.91812 -0.00011 -0.00005 -0.00058 -0.00063 1.91749 A25 1.85699 -0.00002 0.00010 0.00063 0.00073 1.85772 A26 1.85655 -0.00002 0.00011 0.00064 0.00075 1.85730 A27 1.84939 0.00078 0.00063 0.00152 0.00214 1.85153 A28 1.91887 -0.00011 -0.00008 -0.00208 -0.00216 1.91672 A29 1.98575 -0.00028 -0.00034 -0.00023 -0.00057 1.98518 A30 1.98550 -0.00027 -0.00033 -0.00016 -0.00049 1.98501 A31 1.92569 0.00049 -0.00011 0.00259 0.00249 1.92817 D1 -1.06814 -0.00001 0.00000 -0.00332 -0.00332 -1.07145 D2 1.03541 -0.00003 -0.00001 -0.00368 -0.00369 1.03171 D3 3.12287 -0.00004 -0.00005 -0.00357 -0.00361 3.11926 D4 3.11172 -0.00003 0.00041 -0.00524 -0.00483 3.10690 D5 -1.06792 -0.00006 0.00039 -0.00560 -0.00521 -1.07312 D6 1.01955 -0.00006 0.00036 -0.00549 -0.00512 1.01442 D7 1.03289 0.00001 0.00048 -0.00434 -0.00385 1.02904 D8 3.13643 -0.00002 0.00047 -0.00470 -0.00423 3.13220 D9 -1.05929 -0.00002 0.00044 -0.00458 -0.00415 -1.06344 D10 1.06853 0.00001 -0.00004 0.00372 0.00368 1.07220 D11 -3.12297 0.00004 0.00001 0.00393 0.00395 -3.11902 D12 -1.03547 0.00004 -0.00003 0.00409 0.00406 -1.03141 D13 -3.11152 0.00004 -0.00044 0.00560 0.00516 -3.10636 D14 -1.01983 0.00006 -0.00038 0.00582 0.00543 -1.01439 D15 1.06767 0.00006 -0.00043 0.00597 0.00554 1.07321 D16 -1.03301 -0.00001 -0.00052 0.00475 0.00423 -1.02879 D17 1.05868 0.00002 -0.00046 0.00496 0.00450 1.06318 D18 -3.13701 0.00002 -0.00051 0.00511 0.00460 -3.13240 D19 3.13935 0.00003 -0.00011 0.00109 0.00098 3.14033 D20 -1.03946 0.00003 -0.00017 0.00136 0.00119 -1.03827 D21 1.05011 0.00003 -0.00014 0.00121 0.00107 1.05118 D22 1.03887 -0.00003 0.00016 -0.00091 -0.00076 1.03811 D23 -3.13994 -0.00003 0.00009 -0.00064 -0.00055 -3.14049 D24 -1.05038 -0.00003 0.00012 -0.00079 -0.00067 -1.05104 D25 -1.05206 0.00000 0.00002 0.00006 0.00008 -1.05198 D26 1.05232 0.00000 -0.00004 0.00033 0.00029 1.05261 D27 -3.14130 0.00000 -0.00001 0.00018 0.00018 -3.14113 D28 1.06974 0.00005 -0.00016 0.00099 0.00083 1.07057 D29 3.11519 -0.00010 -0.00015 -0.00078 -0.00093 3.11426 D30 -1.04939 -0.00002 -0.00015 0.00015 -0.00001 -1.04939 D31 -3.11428 0.00010 0.00017 0.00102 0.00119 -3.11309 D32 -1.06883 -0.00005 0.00018 -0.00075 -0.00057 -1.06940 D33 1.04978 0.00003 0.00018 0.00018 0.00036 1.05014 D34 -1.02233 0.00008 0.00000 0.00105 0.00105 -1.02129 D35 1.02312 -0.00007 0.00001 -0.00073 -0.00072 1.02240 D36 -3.14146 0.00001 0.00001 0.00020 0.00021 -3.14125 D37 3.13891 0.00000 0.00001 -0.00032 -0.00030 3.13861 D38 1.10487 -0.00032 -0.00033 -0.00192 -0.00225 1.10262 D39 -1.11090 0.00032 0.00036 0.00134 0.00170 -1.10919 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.007784 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-1.152324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.561141 -1.457423 0.154619 2 6 0 -2.056079 -0.744931 1.390160 3 1 0 -2.406078 0.284528 1.363530 4 1 0 -2.442124 -1.264156 2.266994 5 1 0 -0.965910 -0.772673 1.387888 6 6 0 -4.074215 -1.458075 0.153971 7 1 0 -4.420138 -0.427264 0.128626 8 1 0 -4.422091 -1.994456 -0.729485 9 1 0 -4.417045 -1.961749 1.057426 10 6 0 -2.050459 -2.875359 0.139522 11 1 0 -2.421030 -3.379648 -0.753502 12 1 0 -0.960101 -2.862366 0.141262 13 1 0 -2.416124 -3.385087 1.030614 14 6 0 -2.050446 -0.748849 -1.089314 15 1 0 -0.954879 -0.804551 -1.050825 16 1 0 -2.422345 -1.322737 -1.947921 17 8 0 -2.546359 0.544706 -1.025567 18 1 0 -2.254765 1.057169 -1.792705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513042 0.000000 3 H 2.126006 1.087655 0.000000 4 H 2.124534 1.089708 1.793311 0.000000 5 H 2.129460 1.090524 1.786714 1.787062 0.000000 6 C 1.513074 2.471763 2.698589 2.676974 3.413779 7 H 2.125506 2.698362 2.467403 3.030766 3.692796 8 H 2.129126 3.413535 3.693073 3.665036 4.233345 9 H 2.124567 2.676849 3.030421 2.418678 3.665166 10 C 1.507172 2.470395 3.407278 2.697316 2.675061 11 H 2.130555 3.416169 4.231812 3.687702 3.674132 12 H 2.130111 2.691551 3.672564 3.044570 2.433296 13 H 2.122331 2.688742 3.684699 2.455130 3.009232 14 C 1.519952 2.479483 2.685290 3.418150 2.704314 15 H 2.111732 2.678544 3.020129 3.664840 2.438946 16 H 2.111416 3.407462 3.680934 4.215368 3.681222 17 O 2.324129 2.781955 2.407313 3.758164 3.171446 18 H 3.195169 3.663014 3.252951 4.680257 3.889170 6 7 8 9 10 6 C 0.000000 7 H 1.087602 0.000000 8 H 1.090511 1.786742 0.000000 9 H 1.089703 1.793691 1.787217 0.000000 10 C 2.470727 3.407150 2.675033 2.697770 0.000000 11 H 2.692391 3.673031 2.433841 3.045320 1.090469 12 H 3.416123 4.231045 3.673805 3.687944 1.090436 13 H 2.689078 3.684884 3.009269 2.455665 1.089760 14 C 2.478789 2.683698 2.702908 3.417661 2.456030 15 H 3.407181 3.679874 3.679768 4.215498 2.627826 16 H 2.676740 3.017465 2.436140 3.663233 2.627995 17 O 2.781508 2.405813 3.170706 3.757745 3.646943 18 H 3.664205 3.253290 3.891035 4.681087 4.386345 11 12 13 14 15 11 H 0.000000 12 H 1.789552 0.000000 13 H 1.784131 1.784429 0.000000 14 C 2.677911 2.677709 3.402582 0.000000 15 H 2.978108 2.378172 3.623091 1.097657 0.000000 16 H 2.378555 2.978809 3.622844 1.097662 1.796317 17 O 3.935769 3.935206 4.437129 1.386823 2.086609 18 H 4.559927 4.558414 5.266005 1.948899 2.388742 16 17 18 16 H 0.000000 17 O 2.086494 0.000000 18 H 2.390842 0.967547 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706885 2.7359835 2.7259218 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9972593664 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. SCF Done: E(RB3LYP) = -289.393220100 A.U. after 8 cycles Convg = 0.2571D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000146645 -0.000385141 0.000461316 2 6 -0.000093944 -0.000197625 -0.000375558 3 1 -0.000007132 0.000020570 0.000016374 4 1 -0.000037325 0.000025848 0.000045776 5 1 0.000007081 -0.000029569 0.000024834 6 6 0.000428838 -0.000014113 -0.000053602 7 1 -0.000023990 0.000014531 0.000000873 8 1 -0.000005547 -0.000038572 0.000011016 9 1 -0.000036506 0.000021857 0.000039723 10 6 -0.000168662 0.000513837 -0.000015395 11 1 0.000020100 -0.000032416 0.000008166 12 1 0.000004733 -0.000036599 0.000005372 13 1 0.000017578 -0.000077457 0.000012019 14 6 0.000052482 0.000196313 -0.000186472 15 1 -0.000030127 -0.000021369 0.000013348 16 1 0.000008014 -0.000007966 0.000040992 17 8 0.000030080 0.000069208 -0.000105175 18 1 -0.000019029 -0.000021337 0.000056396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513837 RMS 0.000147388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000388335 RMS 0.000079260 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.37D-05 DEPred=-1.15D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 2.12D-02 DXNew= 8.4853D-01 6.3660D-02 Trust test= 1.19D+00 RLast= 2.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00639 0.00766 0.00766 0.00766 0.01295 Eigenvalues --- 0.05151 0.05238 0.05279 0.05913 0.06118 Eigenvalues --- 0.06200 0.06215 0.06225 0.06249 0.06256 Eigenvalues --- 0.06641 0.10148 0.13370 0.14524 0.14698 Eigenvalues --- 0.15413 0.15716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16095 0.16841 Eigenvalues --- 0.27288 0.29836 0.31972 0.35740 0.36194 Eigenvalues --- 0.37195 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37335 Eigenvalues --- 0.42401 0.46130 0.55576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.10842587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22758 -0.22758 Iteration 1 RMS(Cart)= 0.00165713 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85923 -0.00036 -0.00024 -0.00109 -0.00133 2.85790 R2 2.85930 -0.00036 -0.00024 -0.00109 -0.00132 2.85797 R3 2.84814 -0.00039 -0.00058 -0.00099 -0.00158 2.84656 R4 2.87229 0.00026 0.00046 0.00075 0.00121 2.87350 R5 2.05537 0.00002 -0.00022 0.00017 -0.00004 2.05533 R6 2.05925 0.00004 -0.00026 0.00023 -0.00003 2.05922 R7 2.06079 0.00001 -0.00027 0.00015 -0.00012 2.06067 R8 2.05527 0.00002 -0.00022 0.00018 -0.00004 2.05523 R9 2.06077 0.00001 -0.00027 0.00015 -0.00012 2.06065 R10 2.05924 0.00004 -0.00026 0.00023 -0.00003 2.05921 R11 2.06069 0.00000 -0.00027 0.00013 -0.00014 2.06055 R12 2.06063 0.00000 -0.00027 0.00013 -0.00014 2.06049 R13 2.05935 0.00004 -0.00024 0.00024 -0.00001 2.05934 R14 2.07427 -0.00003 -0.00023 0.00004 -0.00020 2.07407 R15 2.07428 -0.00003 -0.00023 0.00004 -0.00020 2.07408 R16 2.62071 0.00004 0.00001 -0.00023 -0.00023 2.62049 R17 1.82840 -0.00006 -0.00020 -0.00005 -0.00025 1.82815 A1 1.91172 0.00001 0.00020 -0.00009 0.00012 1.91184 A2 1.91569 0.00000 0.00011 0.00008 0.00019 1.91587 A3 1.91412 -0.00001 -0.00014 -0.00014 -0.00028 1.91385 A4 1.91604 0.00000 0.00012 0.00008 0.00020 1.91624 A5 1.91330 -0.00001 -0.00013 -0.00014 -0.00028 1.91302 A6 1.89287 0.00001 -0.00017 0.00021 0.00005 1.89292 A7 1.89473 0.00002 0.00031 -0.00012 0.00019 1.89492 A8 1.89067 0.00003 0.00038 -0.00003 0.00035 1.89101 A9 1.89654 0.00000 0.00034 -0.00015 0.00019 1.89673 A10 1.93552 -0.00004 -0.00041 -0.00012 -0.00053 1.93498 A11 1.92380 0.00000 -0.00026 0.00030 0.00004 1.92383 A12 1.92166 -0.00002 -0.00033 0.00012 -0.00021 1.92144 A13 1.89406 0.00002 0.00030 -0.00010 0.00020 1.89426 A14 1.89606 0.00000 0.00034 -0.00015 0.00019 1.89625 A15 1.89068 0.00003 0.00037 -0.00004 0.00032 1.89100 A16 1.92393 0.00000 -0.00026 0.00029 0.00003 1.92396 A17 1.93621 -0.00003 -0.00039 -0.00011 -0.00050 1.93570 A18 1.92193 -0.00001 -0.00032 0.00010 -0.00022 1.92171 A19 1.90512 0.00003 0.00023 0.00009 0.00032 1.90544 A20 1.90454 0.00003 0.00022 0.00010 0.00032 1.90486 A21 1.89459 0.00009 0.00003 0.00063 0.00066 1.89525 A22 1.92476 -0.00004 -0.00019 -0.00022 -0.00040 1.92436 A23 1.91697 -0.00006 -0.00014 -0.00030 -0.00044 1.91653 A24 1.91749 -0.00006 -0.00014 -0.00029 -0.00043 1.91706 A25 1.85772 -0.00005 0.00017 -0.00059 -0.00042 1.85729 A26 1.85730 -0.00005 0.00017 -0.00063 -0.00046 1.85683 A27 1.85153 0.00011 0.00049 -0.00005 0.00044 1.85197 A28 1.91672 0.00002 -0.00049 0.00026 -0.00023 1.91649 A29 1.98518 -0.00001 -0.00013 0.00044 0.00031 1.98549 A30 1.98501 -0.00001 -0.00011 0.00040 0.00029 1.98529 A31 1.92817 0.00002 0.00057 -0.00011 0.00046 1.92863 D1 -1.07145 0.00000 -0.00075 -0.00201 -0.00277 -1.07422 D2 1.03171 -0.00002 -0.00084 -0.00225 -0.00309 1.02862 D3 3.11926 -0.00002 -0.00082 -0.00222 -0.00304 3.11622 D4 3.10690 0.00000 -0.00110 -0.00211 -0.00321 3.10369 D5 -1.07312 -0.00002 -0.00118 -0.00235 -0.00353 -1.07665 D6 1.01442 -0.00002 -0.00117 -0.00231 -0.00348 1.01095 D7 1.02904 -0.00001 -0.00088 -0.00233 -0.00321 1.02583 D8 3.13220 -0.00003 -0.00096 -0.00257 -0.00353 3.12867 D9 -1.06344 -0.00002 -0.00094 -0.00253 -0.00348 -1.06692 D10 1.07220 0.00001 0.00084 0.00205 0.00289 1.07509 D11 -3.11902 0.00002 0.00090 0.00225 0.00315 -3.11587 D12 -1.03141 0.00002 0.00092 0.00226 0.00319 -1.02823 D13 -3.10636 0.00000 0.00117 0.00214 0.00332 -3.10304 D14 -1.01439 0.00002 0.00124 0.00234 0.00358 -1.01082 D15 1.07321 0.00002 0.00126 0.00235 0.00361 1.07682 D16 -1.02879 0.00001 0.00096 0.00236 0.00333 -1.02546 D17 1.06318 0.00003 0.00102 0.00257 0.00359 1.06677 D18 -3.13240 0.00003 0.00105 0.00258 0.00362 -3.12878 D19 3.14033 0.00001 0.00022 0.00027 0.00050 3.14083 D20 -1.03827 0.00000 0.00027 0.00013 0.00040 -1.03787 D21 1.05118 0.00000 0.00024 0.00021 0.00045 1.05163 D22 1.03811 0.00000 -0.00017 0.00028 0.00011 1.03822 D23 -3.14049 0.00000 -0.00013 0.00014 0.00001 -3.14048 D24 -1.05104 0.00000 -0.00015 0.00022 0.00006 -1.05098 D25 -1.05198 0.00001 0.00002 0.00028 0.00030 -1.05168 D26 1.05261 0.00000 0.00007 0.00013 0.00020 1.05281 D27 -3.14113 0.00000 0.00004 0.00021 0.00025 -3.14087 D28 1.07057 0.00002 0.00019 0.00037 0.00056 1.07113 D29 3.11426 -0.00002 -0.00021 0.00009 -0.00013 3.11413 D30 -1.04939 0.00000 0.00000 0.00020 0.00020 -1.04920 D31 -3.11309 0.00002 0.00027 0.00009 0.00036 -3.11272 D32 -1.06940 -0.00001 -0.00013 -0.00020 -0.00033 -1.06973 D33 1.05014 0.00000 0.00008 -0.00008 0.00000 1.05013 D34 -1.02129 0.00002 0.00024 0.00024 0.00047 -1.02082 D35 1.02240 -0.00001 -0.00016 -0.00005 -0.00022 1.02218 D36 -3.14125 0.00000 0.00005 0.00006 0.00011 -3.14115 D37 3.13861 0.00000 -0.00007 -0.00028 -0.00035 3.13826 D38 1.10262 0.00000 -0.00051 0.00023 -0.00028 1.10234 D39 -1.10919 0.00000 0.00039 -0.00087 -0.00048 -1.10968 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006143 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-1.623900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.561233 -1.457737 0.154909 2 6 0 -2.056303 -0.745581 1.389836 3 1 0 -2.403835 0.284657 1.362015 4 1 0 -2.444678 -1.262669 2.266884 5 1 0 -0.966263 -0.775923 1.389243 6 6 0 -4.073606 -1.458477 0.154232 7 1 0 -4.419793 -0.427851 0.125908 8 1 0 -4.421609 -1.997591 -0.727431 9 1 0 -4.416755 -1.959231 1.059167 10 6 0 -2.050466 -2.874748 0.139221 11 1 0 -2.420603 -3.378974 -0.753928 12 1 0 -0.960181 -2.861825 0.140996 13 1 0 -2.415733 -3.385571 1.029844 14 6 0 -2.050738 -0.748216 -1.089347 15 1 0 -0.955292 -0.804280 -1.050922 16 1 0 -2.422626 -1.322263 -1.947721 17 8 0 -2.546574 0.545232 -1.025454 18 1 0 -2.255039 1.058127 -1.792160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512338 0.000000 3 H 2.125516 1.087632 0.000000 4 H 2.124164 1.089692 1.792951 0.000000 5 H 2.128938 1.090462 1.786669 1.786864 0.000000 6 C 1.512374 2.470719 2.699147 2.674892 3.412728 7 H 2.125030 2.698991 2.469761 3.030145 3.693784 8 H 2.128606 3.412480 3.694029 3.662552 4.232280 9 H 2.124180 2.674701 3.029621 2.415133 3.662658 10 C 1.506337 2.469297 3.406162 2.698361 2.672661 11 H 2.130003 3.415143 4.230803 3.688445 3.672078 12 H 2.129560 2.690646 3.670882 3.046379 2.430873 13 H 2.122081 2.688557 3.685249 2.457198 3.006725 14 C 1.520592 2.479192 2.683409 3.418207 2.705599 15 H 2.111891 2.678240 3.017669 3.665546 2.440354 16 H 2.111544 3.406764 3.679252 4.215083 3.681685 17 O 2.324943 2.782120 2.405885 3.757443 3.173894 18 H 3.195998 3.663053 3.251033 4.679518 3.891787 6 7 8 9 10 6 C 0.000000 7 H 1.087583 0.000000 8 H 1.090449 1.786693 0.000000 9 H 1.089684 1.793350 1.787016 0.000000 10 C 2.469645 3.406053 2.672604 2.698851 0.000000 11 H 2.691743 3.671512 2.431655 3.047557 1.090394 12 H 3.415110 4.230056 3.671859 3.688579 1.090363 13 H 2.688667 3.685304 3.006334 2.457518 1.089756 14 C 2.478499 2.681773 2.704247 3.417705 2.455915 15 H 3.406502 3.678233 3.680217 4.215224 2.627296 16 H 2.676284 3.014728 2.437439 3.663830 2.627554 17 O 2.781787 2.404470 3.173408 3.757068 3.646760 18 H 3.664549 3.251658 3.894237 4.680548 4.386295 11 12 13 14 15 11 H 0.000000 12 H 1.789180 0.000000 13 H 1.783790 1.784094 0.000000 14 C 2.677721 2.677761 3.402915 0.000000 15 H 2.977313 2.377853 3.622919 1.097553 0.000000 16 H 2.378068 2.978546 3.622593 1.097558 1.796002 17 O 3.935605 3.935135 4.437633 1.386703 2.086627 18 H 4.559956 4.558483 5.266496 1.948989 2.389003 16 17 18 16 H 0.000000 17 O 2.086498 0.000000 18 H 2.391347 0.967414 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734894 2.7362239 2.7259946 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0344036015 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. DSYEVD returned Info= 17213 IAlg= 4 N= 150 NDim= 150 NE2= 10930541 trying DSYEV. SCF Done: E(RB3LYP) = -289.393221968 A.U. after 7 cycles Convg = 0.7826D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000063386 -0.000030360 0.000127678 2 6 -0.000019268 -0.000042245 -0.000092357 3 1 -0.000013867 0.000048407 0.000003167 4 1 -0.000028486 -0.000016218 0.000050890 5 1 0.000052959 -0.000007144 0.000016625 6 6 0.000103887 -0.000001989 -0.000019901 7 1 -0.000023584 0.000042978 -0.000005101 8 1 -0.000026138 -0.000037458 -0.000038411 9 1 -0.000027025 -0.000018876 0.000046931 10 6 -0.000030559 0.000134594 -0.000023947 11 1 -0.000011258 -0.000045050 -0.000046752 12 1 0.000065111 -0.000015748 0.000005645 13 1 -0.000015867 -0.000038108 0.000045363 14 6 0.000051359 0.000031958 -0.000096771 15 1 0.000036299 0.000015382 0.000025941 16 1 -0.000039143 -0.000011919 -0.000019145 17 8 -0.000049792 -0.000021236 0.000076721 18 1 0.000038757 0.000013030 -0.000056575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134594 RMS 0.000048106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082050 RMS 0.000024651 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.87D-06 DEPred=-1.62D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4853D-01 4.3669D-02 Trust test= 1.15D+00 RLast= 1.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00542 0.00766 0.00766 0.00766 0.01293 Eigenvalues --- 0.05156 0.05280 0.05291 0.05911 0.06116 Eigenvalues --- 0.06192 0.06194 0.06222 0.06247 0.06256 Eigenvalues --- 0.06751 0.10090 0.13372 0.14525 0.14665 Eigenvalues --- 0.14886 0.15817 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16168 0.17132 Eigenvalues --- 0.26481 0.30097 0.33045 0.35740 0.36496 Eigenvalues --- 0.37196 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.37357 Eigenvalues --- 0.41624 0.46225 0.56166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.01698290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23792 -0.27796 0.04004 Iteration 1 RMS(Cart)= 0.00057978 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85790 -0.00003 -0.00027 0.00006 -0.00022 2.85769 R2 2.85797 -0.00003 -0.00027 0.00006 -0.00021 2.85776 R3 2.84656 -0.00003 -0.00027 0.00000 -0.00028 2.84629 R4 2.87350 0.00008 0.00021 0.00026 0.00047 2.87397 R5 2.05533 0.00005 0.00003 0.00009 0.00012 2.05544 R6 2.05922 0.00006 0.00004 0.00010 0.00014 2.05936 R7 2.06067 0.00006 0.00002 0.00011 0.00013 2.06080 R8 2.05523 0.00005 0.00003 0.00009 0.00012 2.05535 R9 2.06065 0.00006 0.00002 0.00011 0.00013 2.06078 R10 2.05921 0.00006 0.00004 0.00010 0.00014 2.05934 R11 2.06055 0.00006 0.00001 0.00014 0.00015 2.06070 R12 2.06049 0.00006 0.00001 0.00014 0.00015 2.06064 R13 2.05934 0.00006 0.00004 0.00011 0.00015 2.05949 R14 2.07407 0.00004 -0.00001 0.00007 0.00007 2.07414 R15 2.07408 0.00004 -0.00001 0.00008 0.00007 2.07415 R16 2.62049 0.00000 -0.00005 -0.00004 -0.00010 2.62039 R17 1.82815 0.00006 -0.00002 0.00012 0.00010 1.82825 A1 1.91184 0.00000 -0.00001 0.00015 0.00014 1.91198 A2 1.91587 0.00000 0.00002 0.00001 0.00003 1.91590 A3 1.91385 0.00000 -0.00004 0.00003 -0.00001 1.91383 A4 1.91624 0.00000 0.00003 0.00001 0.00004 1.91628 A5 1.91302 0.00000 -0.00004 0.00002 -0.00002 1.91300 A6 1.89292 -0.00001 0.00004 -0.00021 -0.00017 1.89275 A7 1.89492 0.00001 -0.00001 0.00008 0.00007 1.89499 A8 1.89101 0.00001 0.00002 0.00006 0.00007 1.89109 A9 1.89673 0.00001 -0.00002 0.00015 0.00013 1.89687 A10 1.93498 -0.00001 -0.00005 -0.00010 -0.00016 1.93483 A11 1.92383 0.00000 0.00005 -0.00006 0.00000 1.92383 A12 1.92144 -0.00001 0.00001 -0.00012 -0.00011 1.92133 A13 1.89426 0.00001 0.00000 0.00009 0.00009 1.89435 A14 1.89625 0.00001 -0.00002 0.00016 0.00014 1.89640 A15 1.89100 0.00001 0.00001 0.00007 0.00008 1.89108 A16 1.92396 -0.00001 0.00005 -0.00007 -0.00001 1.92394 A17 1.93570 -0.00001 -0.00005 -0.00011 -0.00016 1.93554 A18 1.92171 -0.00001 0.00000 -0.00013 -0.00012 1.92159 A19 1.90544 0.00002 0.00004 0.00016 0.00019 1.90563 A20 1.90486 0.00002 0.00004 0.00014 0.00018 1.90505 A21 1.89525 0.00001 0.00015 -0.00005 0.00010 1.89534 A22 1.92436 -0.00002 -0.00006 -0.00007 -0.00013 1.92423 A23 1.91653 -0.00002 -0.00008 -0.00009 -0.00017 1.91637 A24 1.91706 -0.00002 -0.00008 -0.00008 -0.00016 1.91690 A25 1.85729 -0.00001 -0.00013 0.00003 -0.00010 1.85720 A26 1.85683 -0.00001 -0.00014 0.00004 -0.00010 1.85673 A27 1.85197 -0.00001 0.00002 -0.00003 -0.00001 1.85196 A28 1.91649 0.00002 0.00003 0.00025 0.00028 1.91677 A29 1.98549 0.00000 0.00010 -0.00014 -0.00004 1.98545 A30 1.98529 0.00000 0.00009 -0.00014 -0.00006 1.98524 A31 1.92863 -0.00005 0.00001 -0.00024 -0.00023 1.92840 D1 -1.07422 0.00000 -0.00053 -0.00059 -0.00111 -1.07534 D2 1.02862 -0.00001 -0.00059 -0.00063 -0.00122 1.02740 D3 3.11622 -0.00001 -0.00058 -0.00065 -0.00123 3.11499 D4 3.10369 -0.00001 -0.00057 -0.00069 -0.00126 3.10243 D5 -1.07665 -0.00001 -0.00063 -0.00074 -0.00137 -1.07802 D6 1.01095 -0.00001 -0.00062 -0.00076 -0.00138 1.00956 D7 1.02583 0.00000 -0.00061 -0.00046 -0.00107 1.02476 D8 3.12867 0.00000 -0.00067 -0.00050 -0.00117 3.12750 D9 -1.06692 0.00000 -0.00066 -0.00052 -0.00118 -1.06810 D10 1.07509 0.00000 0.00054 0.00046 0.00100 1.07610 D11 -3.11587 0.00001 0.00059 0.00053 0.00112 -3.11475 D12 -1.02823 0.00001 0.00060 0.00050 0.00110 -1.02713 D13 -3.10304 0.00001 0.00058 0.00057 0.00115 -3.10189 D14 -1.01082 0.00001 0.00063 0.00063 0.00127 -1.00955 D15 1.07682 0.00001 0.00064 0.00061 0.00125 1.07807 D16 -1.02546 0.00000 0.00062 0.00033 0.00095 -1.02451 D17 1.06677 0.00000 0.00067 0.00039 0.00107 1.06783 D18 -3.12878 0.00000 0.00068 0.00037 0.00105 -3.12773 D19 3.14083 0.00000 0.00008 0.00016 0.00024 3.14107 D20 -1.03787 0.00000 0.00005 0.00026 0.00030 -1.03757 D21 1.05163 0.00000 0.00006 0.00021 0.00027 1.05190 D22 1.03822 0.00000 0.00006 -0.00003 0.00003 1.03825 D23 -3.14048 0.00000 0.00002 0.00007 0.00009 -3.14039 D24 -1.05098 0.00000 0.00004 0.00002 0.00006 -1.05092 D25 -1.05168 0.00000 0.00007 0.00007 0.00014 -1.05154 D26 1.05281 0.00000 0.00004 0.00017 0.00020 1.05301 D27 -3.14087 0.00000 0.00005 0.00012 0.00017 -3.14071 D28 1.07113 -0.00001 0.00010 -0.00024 -0.00014 1.07099 D29 3.11413 0.00001 0.00001 0.00007 0.00008 3.11421 D30 -1.04920 0.00000 0.00005 -0.00009 -0.00004 -1.04924 D31 -3.11272 -0.00001 0.00004 -0.00004 0.00000 -3.11272 D32 -1.06973 0.00001 -0.00005 0.00028 0.00023 -1.06950 D33 1.05013 0.00000 -0.00002 0.00012 0.00010 1.05024 D34 -1.02082 -0.00001 0.00007 -0.00014 -0.00007 -1.02089 D35 1.02218 0.00001 -0.00002 0.00018 0.00015 1.02233 D36 -3.14115 0.00000 0.00002 0.00002 0.00003 -3.14111 D37 3.13826 0.00000 -0.00007 -0.00029 -0.00036 3.13790 D38 1.10234 0.00001 0.00002 -0.00023 -0.00021 1.10212 D39 -1.10968 -0.00002 -0.00018 -0.00033 -0.00052 -1.11019 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002131 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.542244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.561309 -1.457742 0.155015 2 6 0 -2.056304 -0.745708 1.389843 3 1 0 -2.402905 0.284899 1.361634 4 1 0 -2.445571 -1.262110 2.266992 5 1 0 -0.966224 -0.777039 1.389897 6 6 0 -4.073571 -1.458637 0.154325 7 1 0 -4.419971 -0.428043 0.125036 8 1 0 -4.421682 -1.998719 -0.726787 9 1 0 -4.416782 -1.958514 1.059810 10 6 0 -2.050395 -2.874541 0.139027 11 1 0 -2.420361 -3.378830 -0.754258 12 1 0 -0.960028 -2.861667 0.140906 13 1 0 -2.415626 -3.385751 1.029542 14 6 0 -2.050827 -0.748029 -1.089438 15 1 0 -0.955344 -0.804025 -1.050935 16 1 0 -2.422920 -1.322061 -1.947780 17 8 0 -2.546683 0.545352 -1.025444 18 1 0 -2.254823 1.058242 -1.792094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512224 0.000000 3 H 2.125516 1.087694 0.000000 4 H 2.124173 1.089766 1.792967 0.000000 5 H 2.128987 1.090530 1.786774 1.786912 0.000000 6 C 1.512263 2.470655 2.699748 2.674391 3.412743 7 H 2.125042 2.699550 2.471036 3.030165 3.694596 8 H 2.128666 3.412502 3.694844 3.662010 4.232380 9 H 2.124195 2.674261 3.029802 2.414112 3.662128 10 C 1.506190 2.469110 3.406038 2.698950 2.672006 11 H 2.130076 3.415119 4.230864 3.689050 3.671679 12 H 2.129625 2.690529 3.670551 3.047238 2.430162 13 H 2.122084 2.688634 3.685663 2.458053 3.005993 14 C 1.520838 2.479288 2.683031 3.418439 2.706346 15 H 2.112057 2.678228 3.016899 3.665959 2.441005 16 H 2.111707 3.406804 3.678986 4.215259 3.682268 17 O 2.325099 2.782250 2.405546 3.757296 3.174971 18 H 3.196145 3.663108 3.250537 4.679380 3.892789 6 7 8 9 10 6 C 0.000000 7 H 1.087647 0.000000 8 H 1.090517 1.786792 0.000000 9 H 1.089758 1.793364 1.787056 0.000000 10 C 2.469466 3.405942 2.672022 2.699395 0.000000 11 H 2.691797 3.671341 2.431203 3.048579 1.090476 12 H 3.415087 4.230128 3.671596 3.689067 1.090444 13 H 2.688597 3.685589 3.005463 2.458158 1.089838 14 C 2.478589 2.681451 2.704939 3.417935 2.455847 15 H 3.406539 3.678031 3.680742 4.215405 2.627200 16 H 2.676219 3.013975 2.437979 3.664172 2.627495 17 O 2.781945 2.404228 3.174447 3.756980 3.646638 18 H 3.664843 3.251507 3.895532 4.680624 4.386092 11 12 13 14 15 11 H 0.000000 12 H 1.789231 0.000000 13 H 1.783820 1.784126 0.000000 14 C 2.677689 2.677883 3.403048 0.000000 15 H 2.977232 2.377897 3.622998 1.097589 0.000000 16 H 2.377983 2.978766 3.622612 1.097595 1.796238 17 O 3.935569 3.935178 4.437760 1.386652 2.086583 18 H 4.559837 4.558362 5.266551 1.948833 2.388723 16 17 18 16 H 0.000000 17 O 2.086445 0.000000 18 H 2.391304 0.967466 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734836 2.7361743 2.7259359 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0320589093 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. SCF Done: E(RB3LYP) = -289.393222149 A.U. after 6 cycles Convg = 0.5545D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004329 0.000012602 0.000003162 2 6 -0.000002812 0.000003949 0.000000660 3 1 -0.000005795 0.000010505 -0.000003832 4 1 -0.000008822 -0.000004125 0.000007996 5 1 0.000007847 -0.000003336 0.000001368 6 6 0.000000037 0.000001851 -0.000001546 7 1 -0.000002133 0.000009902 -0.000004285 8 1 0.000000691 -0.000008201 -0.000010768 9 1 -0.000003573 -0.000005402 0.000006838 10 6 0.000007191 -0.000011237 -0.000001719 11 1 -0.000001878 -0.000004698 -0.000008579 12 1 0.000011610 0.000001766 0.000003938 13 1 -0.000004085 -0.000007111 0.000009650 14 6 0.000029258 -0.000022289 -0.000027873 15 1 0.000008121 0.000001029 0.000012360 16 1 -0.000011472 -0.000007520 0.000001876 17 8 -0.000033846 0.000025558 0.000022946 18 1 0.000013988 0.000006756 -0.000012193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033846 RMS 0.000011265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038861 RMS 0.000007141 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.81D-07 DEPred=-1.54D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.15D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00480 0.00766 0.00766 0.00766 0.01283 Eigenvalues --- 0.05148 0.05280 0.05299 0.05911 0.06118 Eigenvalues --- 0.06193 0.06198 0.06222 0.06246 0.06252 Eigenvalues --- 0.06635 0.09975 0.13371 0.14524 0.14677 Eigenvalues --- 0.14954 0.15835 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16031 0.16145 0.17351 Eigenvalues --- 0.27238 0.30727 0.34238 0.35740 0.36278 Eigenvalues --- 0.36986 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37278 0.37354 Eigenvalues --- 0.37506 0.46320 0.55511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14098 -0.12867 -0.02936 0.01705 Iteration 1 RMS(Cart)= 0.00014897 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85769 0.00001 -0.00003 0.00002 -0.00001 2.85768 R2 2.85776 0.00000 -0.00003 0.00002 -0.00001 2.85776 R3 2.84629 0.00002 -0.00001 0.00006 0.00004 2.84633 R4 2.87397 0.00001 0.00005 0.00002 0.00007 2.87403 R5 2.05544 0.00001 0.00003 0.00000 0.00003 2.05548 R6 2.05936 0.00001 0.00004 0.00000 0.00003 2.05939 R7 2.06080 0.00001 0.00004 0.00000 0.00003 2.06084 R8 2.05535 0.00001 0.00003 0.00000 0.00003 2.05539 R9 2.06078 0.00001 0.00004 0.00000 0.00003 2.06081 R10 2.05934 0.00001 0.00004 0.00000 0.00003 2.05938 R11 2.06070 0.00001 0.00004 0.00000 0.00004 2.06074 R12 2.06064 0.00001 0.00004 0.00000 0.00004 2.06068 R13 2.05949 0.00001 0.00004 0.00000 0.00004 2.05954 R14 2.07414 0.00001 0.00002 -0.00001 0.00002 2.07416 R15 2.07415 0.00001 0.00002 0.00000 0.00002 2.07417 R16 2.62039 0.00004 -0.00002 0.00012 0.00010 2.62050 R17 1.82825 0.00002 0.00003 0.00001 0.00004 1.82828 A1 1.91198 0.00000 0.00001 0.00000 0.00001 1.91199 A2 1.91590 0.00000 0.00000 0.00002 0.00002 1.91592 A3 1.91383 0.00000 0.00000 -0.00002 -0.00002 1.91382 A4 1.91628 0.00000 0.00000 0.00002 0.00002 1.91629 A5 1.91300 0.00000 0.00000 -0.00003 -0.00003 1.91297 A6 1.89275 0.00000 -0.00001 0.00001 0.00000 1.89275 A7 1.89499 0.00000 -0.00001 0.00000 -0.00001 1.89498 A8 1.89109 0.00000 -0.00001 0.00002 0.00001 1.89109 A9 1.89687 0.00000 0.00000 -0.00001 -0.00001 1.89685 A10 1.93483 0.00000 0.00000 0.00000 0.00000 1.93483 A11 1.92383 0.00000 0.00002 0.00000 0.00002 1.92385 A12 1.92133 0.00000 0.00001 -0.00001 -0.00001 1.92133 A13 1.89435 0.00000 -0.00001 0.00000 0.00000 1.89435 A14 1.89640 0.00000 0.00000 -0.00001 -0.00001 1.89639 A15 1.89108 0.00000 -0.00001 0.00002 0.00001 1.89109 A16 1.92394 0.00000 0.00002 0.00000 0.00001 1.92395 A17 1.93554 0.00000 0.00000 0.00000 0.00000 1.93554 A18 1.92159 0.00000 0.00000 -0.00001 -0.00001 1.92158 A19 1.90563 0.00000 0.00001 -0.00001 0.00000 1.90564 A20 1.90505 0.00000 0.00001 -0.00001 0.00000 1.90505 A21 1.89534 0.00000 0.00002 0.00001 0.00003 1.89537 A22 1.92423 0.00000 -0.00001 0.00001 0.00000 1.92422 A23 1.91637 0.00000 -0.00002 0.00000 -0.00002 1.91635 A24 1.91690 0.00000 -0.00002 0.00000 -0.00002 1.91688 A25 1.85720 0.00000 -0.00003 -0.00003 -0.00007 1.85713 A26 1.85673 -0.00001 -0.00003 -0.00005 -0.00008 1.85665 A27 1.85196 -0.00001 -0.00003 -0.00001 -0.00004 1.85192 A28 1.91677 0.00001 0.00007 0.00006 0.00013 1.91690 A29 1.98545 0.00001 0.00001 0.00002 0.00002 1.98547 A30 1.98524 0.00001 0.00000 0.00001 0.00001 1.98525 A31 1.92840 -0.00001 -0.00007 0.00001 -0.00006 1.92834 D1 -1.07534 0.00000 -0.00013 -0.00015 -0.00029 -1.07562 D2 1.02740 0.00000 -0.00015 -0.00014 -0.00029 1.02711 D3 3.11499 0.00000 -0.00015 -0.00015 -0.00030 3.11469 D4 3.10243 0.00000 -0.00014 -0.00019 -0.00033 3.10210 D5 -1.07802 0.00000 -0.00015 -0.00018 -0.00033 -1.07835 D6 1.00956 0.00000 -0.00015 -0.00019 -0.00034 1.00922 D7 1.02476 0.00000 -0.00012 -0.00021 -0.00033 1.02443 D8 3.12750 0.00000 -0.00014 -0.00020 -0.00033 3.12717 D9 -1.06810 0.00000 -0.00014 -0.00020 -0.00034 -1.06844 D10 1.07610 0.00000 0.00011 0.00005 0.00017 1.07626 D11 -3.11475 0.00000 0.00013 0.00004 0.00017 -3.11457 D12 -1.02713 0.00000 0.00013 0.00004 0.00016 -1.02696 D13 -3.10189 0.00000 0.00011 0.00009 0.00021 -3.10168 D14 -1.00955 0.00000 0.00013 0.00009 0.00022 -1.00933 D15 1.07807 0.00000 0.00013 0.00008 0.00021 1.07828 D16 -1.02451 0.00000 0.00010 0.00010 0.00020 -1.02431 D17 1.06783 0.00000 0.00012 0.00009 0.00021 1.06804 D18 -3.12773 0.00000 0.00011 0.00009 0.00020 -3.12754 D19 3.14107 0.00000 0.00002 0.00007 0.00009 3.14115 D20 -1.03757 0.00000 0.00003 0.00006 0.00009 -1.03748 D21 1.05190 0.00000 0.00003 0.00007 0.00009 1.05199 D22 1.03825 0.00000 0.00002 0.00004 0.00005 1.03830 D23 -3.14039 0.00000 0.00002 0.00003 0.00005 -3.14033 D24 -1.05092 0.00000 0.00002 0.00003 0.00005 -1.05087 D25 -1.05154 0.00000 0.00002 0.00006 0.00008 -1.05146 D26 1.05301 0.00000 0.00003 0.00005 0.00008 1.05309 D27 -3.14071 0.00000 0.00002 0.00006 0.00008 -3.14063 D28 1.07099 0.00000 -0.00003 -0.00002 -0.00004 1.07095 D29 3.11421 0.00000 0.00003 0.00001 0.00004 3.11425 D30 -1.04924 0.00000 0.00000 -0.00001 -0.00001 -1.04925 D31 -3.11272 0.00000 -0.00002 -0.00005 -0.00006 -3.11278 D32 -1.06950 0.00000 0.00004 -0.00002 0.00002 -1.06948 D33 1.05024 0.00000 0.00001 -0.00004 -0.00003 1.05021 D34 -1.02089 0.00000 -0.00002 -0.00003 -0.00006 -1.02094 D35 1.02233 0.00000 0.00003 -0.00001 0.00003 1.02236 D36 -3.14111 0.00000 0.00000 -0.00003 -0.00003 -3.14114 D37 3.13790 0.00000 -0.00005 -0.00028 -0.00033 3.13757 D38 1.10212 0.00001 0.00001 -0.00024 -0.00024 1.10189 D39 -1.11019 -0.00001 -0.00011 -0.00034 -0.00045 -1.11065 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.277886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5062 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5208 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0898 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0876 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0898 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0898 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0976 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3867 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.5482 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.7732 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6545 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.7945 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.6066 -DE/DX = 0.0 ! ! A6 A(10,1,14) 108.4465 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5751 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.3513 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.6825 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.8574 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2275 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0842 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.5382 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.6555 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.3508 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.2337 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.8985 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0989 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.1847 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.1511 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.5952 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.25 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.7996 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.83 -DE/DX = 0.0 ! ! A25 A(1,14,15) 106.4095 -DE/DX = 0.0 ! ! A26 A(1,14,16) 106.3828 -DE/DX = 0.0 ! ! A27 A(1,14,17) 106.1098 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.8225 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.7579 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.7457 -DE/DX = 0.0 ! ! A31 A(14,17,18) 110.4892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.6122 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 58.8659 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 178.4756 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 177.7559 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -61.766 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 57.8438 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.7145 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.1926 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.1977 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 61.6557 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -178.4618 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -58.8501 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -177.7254 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -57.8429 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 61.7688 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -58.7001 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 61.1823 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.206 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.9698 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.4482 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.2693 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.4871 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.9309 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.2134 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.2488 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.3332 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9492 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 61.3631 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 178.4311 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.117 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -178.3458 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -61.2778 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.1741 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -58.4925 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 58.5755 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -179.9726 -DE/DX = 0.0 ! ! D37 D(1,14,17,18) 179.7885 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) 63.1471 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) -63.6095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.561309 -1.457742 0.155015 2 6 0 -2.056304 -0.745708 1.389843 3 1 0 -2.402905 0.284899 1.361634 4 1 0 -2.445571 -1.262110 2.266992 5 1 0 -0.966224 -0.777039 1.389897 6 6 0 -4.073571 -1.458637 0.154325 7 1 0 -4.419971 -0.428043 0.125036 8 1 0 -4.421682 -1.998719 -0.726787 9 1 0 -4.416782 -1.958514 1.059810 10 6 0 -2.050395 -2.874541 0.139027 11 1 0 -2.420361 -3.378830 -0.754258 12 1 0 -0.960028 -2.861667 0.140906 13 1 0 -2.415626 -3.385751 1.029542 14 6 0 -2.050827 -0.748029 -1.089438 15 1 0 -0.955344 -0.804025 -1.050935 16 1 0 -2.422920 -1.322061 -1.947780 17 8 0 -2.546683 0.545352 -1.025444 18 1 0 -2.254823 1.058242 -1.792094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512224 0.000000 3 H 2.125516 1.087694 0.000000 4 H 2.124173 1.089766 1.792967 0.000000 5 H 2.128987 1.090530 1.786774 1.786912 0.000000 6 C 1.512263 2.470655 2.699748 2.674391 3.412743 7 H 2.125042 2.699550 2.471036 3.030165 3.694596 8 H 2.128666 3.412502 3.694844 3.662010 4.232380 9 H 2.124195 2.674261 3.029802 2.414112 3.662128 10 C 1.506190 2.469110 3.406038 2.698950 2.672006 11 H 2.130076 3.415119 4.230864 3.689050 3.671679 12 H 2.129625 2.690529 3.670551 3.047238 2.430162 13 H 2.122084 2.688634 3.685663 2.458053 3.005993 14 C 1.520838 2.479288 2.683031 3.418439 2.706346 15 H 2.112057 2.678228 3.016899 3.665959 2.441005 16 H 2.111707 3.406804 3.678986 4.215259 3.682268 17 O 2.325099 2.782250 2.405546 3.757296 3.174971 18 H 3.196145 3.663108 3.250537 4.679380 3.892789 6 7 8 9 10 6 C 0.000000 7 H 1.087647 0.000000 8 H 1.090517 1.786792 0.000000 9 H 1.089758 1.793364 1.787056 0.000000 10 C 2.469466 3.405942 2.672022 2.699395 0.000000 11 H 2.691797 3.671341 2.431203 3.048579 1.090476 12 H 3.415087 4.230128 3.671596 3.689067 1.090444 13 H 2.688597 3.685589 3.005463 2.458158 1.089838 14 C 2.478589 2.681451 2.704939 3.417935 2.455847 15 H 3.406539 3.678031 3.680742 4.215405 2.627200 16 H 2.676219 3.013975 2.437979 3.664172 2.627495 17 O 2.781945 2.404228 3.174447 3.756980 3.646638 18 H 3.664843 3.251507 3.895532 4.680624 4.386092 11 12 13 14 15 11 H 0.000000 12 H 1.789231 0.000000 13 H 1.783820 1.784126 0.000000 14 C 2.677689 2.677883 3.403048 0.000000 15 H 2.977232 2.377897 3.622998 1.097589 0.000000 16 H 2.377983 2.978766 3.622612 1.097595 1.796238 17 O 3.935569 3.935178 4.437760 1.386652 2.086583 18 H 4.559837 4.558362 5.266551 1.948833 2.388723 16 17 18 16 H 0.000000 17 O 2.086445 0.000000 18 H 2.391304 0.967466 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734836 2.7361743 2.7259359 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23888 -1.17386 -0.92220 -0.91706 Alpha occ. eigenvalues -- -0.90694 -0.79692 -0.73185 -0.69966 -0.69920 Alpha occ. eigenvalues -- -0.66105 -0.63920 -0.60274 -0.58961 -0.58421 Alpha occ. eigenvalues -- -0.57462 -0.57121 -0.57102 -0.54091 -0.46629 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06442 -0.06433 -0.05989 Alpha virt. eigenvalues -- -0.04476 -0.02453 -0.01984 -0.01405 -0.00498 Alpha virt. eigenvalues -- -0.00464 0.00334 0.01530 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05272 0.06478 0.29044 0.29931 0.30277 Alpha virt. eigenvalues -- 0.32437 0.33191 0.37568 0.42036 0.42697 Alpha virt. eigenvalues -- 0.47071 0.52049 0.55412 0.55678 0.57982 Alpha virt. eigenvalues -- 0.62194 0.62453 0.63977 0.67187 0.67420 Alpha virt. eigenvalues -- 0.69168 0.70029 0.71262 0.72175 0.72899 Alpha virt. eigenvalues -- 0.73565 0.74560 0.75320 0.78065 0.78480 Alpha virt. eigenvalues -- 0.84836 0.89320 1.00389 1.04517 1.13617 Alpha virt. eigenvalues -- 1.16082 1.24962 1.27996 1.29351 1.31146 Alpha virt. eigenvalues -- 1.31246 1.41963 1.45002 1.56043 1.62161 Alpha virt. eigenvalues -- 1.62403 1.63671 1.64541 1.65724 1.67055 Alpha virt. eigenvalues -- 1.68245 1.70877 1.76668 1.79023 1.82901 Alpha virt. eigenvalues -- 1.82932 1.84634 1.86852 1.86988 1.88235 Alpha virt. eigenvalues -- 1.91250 1.91987 1.92640 1.92943 1.93525 Alpha virt. eigenvalues -- 1.97069 2.09943 2.11723 2.15821 2.21495 Alpha virt. eigenvalues -- 2.23434 2.23957 2.35184 2.37444 2.40706 Alpha virt. eigenvalues -- 2.43399 2.45110 2.46859 2.46955 2.47485 Alpha virt. eigenvalues -- 2.49900 2.50753 2.54047 2.63360 2.67345 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71346 2.74378 2.74618 Alpha virt. eigenvalues -- 2.75407 2.83453 2.98223 3.04613 3.05600 Alpha virt. eigenvalues -- 3.07431 3.21436 3.22078 3.23073 3.24387 Alpha virt. eigenvalues -- 3.24904 3.28047 3.31201 3.32477 3.83880 Alpha virt. eigenvalues -- 4.00496 4.32690 4.33575 4.34322 4.34540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878165 0.228375 -0.027530 -0.029399 -0.029465 0.228423 2 C 0.228375 4.939457 0.390762 0.390353 0.387626 -0.046407 3 H -0.027530 0.390762 0.467724 -0.021772 -0.021466 -0.002391 4 H -0.029399 0.390353 -0.021772 0.505864 -0.024501 -0.003547 5 H -0.029465 0.387626 -0.021466 -0.024501 0.510605 0.003829 6 C 0.228423 -0.046407 -0.002391 -0.003547 0.003829 4.939478 7 H -0.027559 -0.002397 0.002618 -0.000408 0.000030 0.390770 8 H -0.029498 0.003832 0.000030 0.000046 -0.000202 0.387628 9 H -0.029407 -0.003538 -0.000409 0.003272 0.000046 0.390372 10 C 0.240360 -0.042115 0.003523 -0.003225 -0.002983 -0.042088 11 H -0.028895 0.004010 -0.000179 0.000022 0.000014 -0.003439 12 H -0.028924 -0.003442 0.000013 -0.000393 0.003299 0.004010 13 H -0.028192 -0.003021 0.000018 0.003152 -0.000421 -0.003010 14 C 0.221593 -0.038914 -0.005750 0.003906 -0.002208 -0.038998 15 H -0.036422 -0.007926 -0.000191 -0.000082 0.004087 0.005100 16 H -0.036570 0.005104 0.000275 -0.000135 -0.000080 -0.007955 17 O -0.060079 -0.002381 0.010289 0.000196 -0.000690 -0.002456 18 H 0.004694 0.000177 -0.000243 0.000000 -0.000026 0.000178 7 8 9 10 11 12 1 N -0.027559 -0.029498 -0.029407 0.240360 -0.028895 -0.028924 2 C -0.002397 0.003832 -0.003538 -0.042115 0.004010 -0.003442 3 H 0.002618 0.000030 -0.000409 0.003523 -0.000179 0.000013 4 H -0.000408 0.000046 0.003272 -0.003225 0.000022 -0.000393 5 H 0.000030 -0.000202 0.000046 -0.002983 0.000014 0.003299 6 C 0.390770 0.387628 0.390372 -0.042088 -0.003439 0.004010 7 H 0.467667 -0.021467 -0.021740 0.003523 0.000012 -0.000180 8 H -0.021467 0.510620 -0.024492 -0.002975 0.003292 0.000014 9 H -0.021740 -0.024492 0.505803 -0.003229 -0.000392 0.000021 10 C 0.003523 -0.002975 -0.003229 4.919939 0.388992 0.389010 11 H 0.000012 0.003292 -0.000392 0.388992 0.502732 -0.023724 12 H -0.000180 0.000014 0.000021 0.389010 -0.023724 0.502770 13 H 0.000019 -0.000422 0.003155 0.392233 -0.022795 -0.022765 14 C -0.005773 -0.002214 0.003906 -0.041657 -0.003422 -0.003435 15 H 0.000276 -0.000080 -0.000136 -0.001170 -0.000777 0.004549 16 H -0.000194 0.004109 -0.000082 -0.001172 0.004553 -0.000774 17 O 0.010308 -0.000691 0.000194 0.002134 0.000007 0.000006 18 H -0.000243 -0.000026 0.000000 -0.000130 -0.000003 -0.000003 13 14 15 16 17 18 1 N -0.028192 0.221593 -0.036422 -0.036570 -0.060079 0.004694 2 C -0.003021 -0.038914 -0.007926 0.005104 -0.002381 0.000177 3 H 0.000018 -0.005750 -0.000191 0.000275 0.010289 -0.000243 4 H 0.003152 0.003906 -0.000082 -0.000135 0.000196 0.000000 5 H -0.000421 -0.002208 0.004087 -0.000080 -0.000690 -0.000026 6 C -0.003010 -0.038998 0.005100 -0.007955 -0.002456 0.000178 7 H 0.000019 -0.005773 0.000276 -0.000194 0.010308 -0.000243 8 H -0.000422 -0.002214 -0.000080 0.004109 -0.000691 -0.000026 9 H 0.003155 0.003906 -0.000136 -0.000082 0.000194 0.000000 10 C 0.392233 -0.041657 -0.001170 -0.001172 0.002134 -0.000130 11 H -0.022795 -0.003422 -0.000777 0.004553 0.000007 -0.000003 12 H -0.022765 -0.003435 0.004549 -0.000774 0.000006 -0.000003 13 H 0.493716 0.003577 -0.000102 -0.000105 -0.000078 0.000004 14 C 0.003577 4.703080 0.385458 0.385535 0.251859 -0.019184 15 H -0.000102 0.385458 0.577846 -0.046741 -0.035933 -0.002138 16 H -0.000105 0.385535 -0.046741 0.577926 -0.036015 -0.002057 17 O -0.000078 0.251859 -0.035933 -0.036015 8.082745 0.299677 18 H 0.000004 -0.019184 -0.002138 -0.002057 0.299677 0.356659 Mulliken atomic charges: 1 1 N -0.409670 2 C -0.199554 3 H 0.204681 4 H 0.176654 5 H 0.172506 6 C -0.199496 7 H 0.204737 8 H 0.172496 9 H 0.176654 10 C -0.198969 11 H 0.179992 12 H 0.179947 13 H 0.185039 14 C 0.202643 15 H 0.154384 16 H 0.154381 17 O -0.519092 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409670 2 C 0.354288 6 C 0.354391 10 C 0.346009 14 C 0.511407 17 O -0.156426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1993.9342 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4930 Y= -6.7119 Z= -0.7349 Tot= 13.3296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5426 YY= -19.4422 ZZ= -26.5988 XY= 17.6966 XZ= 0.3709 YZ= -3.0544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9853 YY= -2.9143 ZZ= -10.0709 XY= 17.6966 XZ= 0.3709 YZ= -3.0544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 170.6083 YYY= 90.9595 ZZZ= -4.7210 XYY= 51.1244 XXY= -11.5541 XXZ= 4.2432 XZZ= 70.9234 YZZ= 40.9976 YYZ= -0.4239 XYZ= 6.7438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1217.2082 YYYY= -489.1355 ZZZZ= -197.8786 XXXY= -145.0323 XXXZ= -26.9564 YYYX= -239.6487 YYYZ= 19.8284 ZZZX= 8.3026 ZZZY= 15.3878 XXYY= -253.5976 XXZZ= -257.0623 YYZZ= -117.4532 XXYZ= -5.7837 YYXZ= -0.1458 ZZXY= -99.0439 N-N= 2.860320589093D+02 E-N=-1.234276899421D+03 KE= 2.866396819875D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 19-Oct-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\N(CH3) 3(CH2OH) Optimisation\\1,1\N,-2.5613089946,-1.457741904,0.1550150946\C ,-2.0563041083,-0.7457080331,1.3898426111\H,-2.4029049319,0.284898943, 1.3616344063\H,-2.4455712517,-1.2621101413,2.266991834\H,-0.9662244297 ,-0.7770394862,1.3898971231\C,-4.073571283,-1.4586370914,0.1543252531\ H,-4.4199713475,-0.4280430306,0.125036084\H,-4.4216822306,-1.998718546 8,-0.7267867659\H,-4.4167815028,-1.9585138785,1.0598102847\C,-2.050395 1952,-2.8745413611,0.1390268088\H,-2.4203607584,-3.3788299663,-0.75425 76704\H,-0.9600283866,-2.861666545,0.1409059504\H,-2.4156264726,-3.385 750584,1.0295422203\C,-2.0508274906,-0.7480285647,-1.0894383793\H,-0.9 55344194,-0.8040251916,-1.0509346344\H,-2.4229199014,-1.3220607617,-1. 9477796317\O,-2.5466829312,0.5453524538,-1.025443536\H,-2.25482259,1.0 582420795,-1.7920935026\\Version=EM64L-G09RevC.01\HF=-289.3932221\RMSD =5.545e-09\RMSF=1.127e-05\Dipole=0.3023444,-0.5050413,-0.1982179\Quadr upole=9.6542437,-2.1667411,-7.4875026,13.1569527,0.2757438,-2.2708677\ PG=C01 [X(C4H12N1O1)]\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 13 minutes 32.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:26:02 2012.