Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70342/Gau-2092.inp -scrdir=/home/scan-user-1/run/70342/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2093. 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 25-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3702983.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int(grid=ultrafi ne) ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-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; 1/7=10,14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-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)3OH+ Optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.20487 0.43633 1.23258 H 1.29501 0.43063 1.22365 H -0.16361 1.46236 1.2223 H -0.16444 -0.08464 2.11616 C 0.205 0.43624 -1.23257 H 1.29515 0.43085 -1.22336 H -0.16393 -0.08499 -2.11615 H -0.16376 1.46217 -1.22257 C -1.80755 -0.27492 -0.00008 H -2.16027 -0.79069 -0.89343 H -2.15951 0.7569 -0.00017 C 0.20499 -1.69872 0.00008 H -0.16381 -2.20347 0.89326 H -0.16365 -2.20351 -0.89316 H 1.29511 -1.6875 0.00017 N -0.29801 -0.27539 0. O -2.27035 -0.95129 1.17177 H -3.23029 -0.95636 1.18079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,16) 1.5095 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,16) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,16) 1.5095 estimate D2E/DX2 ! ! R12 R(9,17) 1.43 estimate D2E/DX2 ! ! R13 R(12,13) 1.0902 estimate D2E/DX2 ! ! R14 R(12,14) 1.0902 estimate D2E/DX2 ! ! R15 R(12,15) 1.0902 estimate D2E/DX2 ! ! R16 R(12,16) 1.5096 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0477 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0523 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.9032 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0524 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8703 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8822 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0525 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0478 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.9032 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0524 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.8821 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.8701 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.075 estimate D2E/DX2 ! ! A14 A(10,9,16) 108.8709 estimate D2E/DX2 ! ! A15 A(10,9,17) 110.0621 estimate D2E/DX2 ! ! A16 A(11,9,16) 108.853 estimate D2E/DX2 ! ! A17 A(11,9,17) 110.0748 estimate D2E/DX2 ! ! A18 A(16,9,17) 108.8709 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.029 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0572 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8959 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.057 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.8958 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.8733 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4776 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4528 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4814 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4527 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4814 estimate D2E/DX2 ! ! A30 A(9,16,12) 109.4813 estimate D2E/DX2 ! ! A31 A(9,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.0377 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.9923 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 59.985 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 59.9603 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.0097 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 179.983 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.9515 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.9816 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -60.0258 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 60.0186 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.9886 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -60.0041 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -179.9706 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.0006 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 60.0067 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -59.9794 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.9906 estimate D2E/DX2 ! ! D18 D(8,5,16,12) 179.9979 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9962 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 60.011 estimate D2E/DX2 ! ! D21 D(10,9,16,12) -59.9964 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 59.9945 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -59.9908 estimate D2E/DX2 ! ! D24 D(11,9,16,12) -179.9981 estimate D2E/DX2 ! ! D25 D(17,9,16,1) -60.007 estimate D2E/DX2 ! ! D26 D(17,9,16,5) -179.9923 estimate D2E/DX2 ! ! D27 D(17,9,16,12) 60.0004 estimate D2E/DX2 ! ! D28 D(10,9,17,18) -60.7361 estimate D2E/DX2 ! ! D29 D(11,9,17,18) 60.7655 estimate D2E/DX2 ! ! D30 D(16,9,17,18) -179.9925 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 59.9988 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -179.9808 estimate D2E/DX2 ! ! D33 D(13,12,16,9) -59.9911 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 179.985 estimate D2E/DX2 ! ! D35 D(14,12,16,5) -59.9946 estimate D2E/DX2 ! ! D36 D(14,12,16,9) 59.9952 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -60.0082 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 60.0122 estimate D2E/DX2 ! ! D39 D(15,12,16,9) -179.998 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 6 0 0.204867 0.436328 1.232578 2 1 0 1.295014 0.430632 1.223651 3 1 0 -0.163610 1.462357 1.222298 4 1 0 -0.164439 -0.084642 2.116157 5 6 0 0.205000 0.436244 -1.232572 6 1 0 1.295145 0.430847 -1.223355 7 1 0 -0.163932 -0.084986 -2.116154 8 1 0 -0.163761 1.462173 -1.222571 9 6 0 -1.807553 -0.274916 -0.000083 10 1 0 -2.160274 -0.790685 -0.893434 11 1 0 -2.159510 0.756895 -0.000171 12 6 0 0.204987 -1.698720 0.000076 13 1 0 -0.163811 -2.203467 0.893263 14 1 0 -0.163653 -2.203506 -0.893155 15 1 0 1.295106 -1.687497 0.000171 16 7 0 -0.298010 -0.275394 0.000000 17 8 0 -2.270347 -0.951291 1.171770 18 1 0 -3.230292 -0.956359 1.180786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786629 0.000000 4 H 1.090187 1.786639 1.786670 0.000000 5 C 2.465150 2.687228 2.686106 3.409075 0.000000 6 H 2.687070 2.447006 3.028729 3.680823 1.090197 7 H 3.409074 3.680854 3.679610 4.232311 1.090187 8 H 2.686262 3.029208 2.444869 3.679639 1.090236 9 C 2.464783 3.408995 2.686053 2.685982 2.464781 10 H 3.408721 4.232337 3.679563 3.679605 2.686055 11 H 2.685649 3.679392 2.444529 3.027761 2.685617 12 C 2.465257 2.686901 3.409120 2.686917 2.465257 13 H 2.686927 3.029159 3.680561 2.446403 3.409292 14 H 3.409292 3.680660 4.232457 3.680427 2.686892 15 H 2.686649 2.446094 3.680085 3.029325 2.686682 16 N 1.509530 2.129206 2.128815 2.128931 1.509530 17 O 2.838286 3.824160 3.204152 2.465319 3.719335 18 H 3.707098 4.733283 3.905950 3.321786 4.423219 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786628 1.786671 0.000000 9 C 3.408993 2.686135 2.685890 0.000000 10 H 3.679797 2.445084 3.028162 1.090186 0.000000 11 H 3.679284 3.027950 2.444318 1.090187 1.786875 12 C 2.687059 2.686758 3.409118 2.465266 2.686512 13 H 3.680793 3.680292 4.232454 2.686869 3.028878 14 H 3.029346 2.446192 3.680451 2.686902 2.445927 15 H 2.446303 3.029136 3.680192 3.409088 3.680007 16 N 2.129206 2.128929 2.128812 1.509543 2.128797 17 O 4.512168 3.999739 3.999422 1.430000 2.074362 18 H 5.308842 4.586029 4.585742 1.970533 2.339823 11 12 13 14 15 11 H 0.000000 12 C 3.408943 0.000000 13 H 3.680324 1.090213 0.000000 14 H 3.680331 1.090214 1.786418 0.000000 15 H 4.231953 1.090177 1.786694 1.786694 0.000000 16 N 2.128568 1.509590 2.129177 2.129177 2.128862 17 O 2.074519 2.838802 2.466375 3.204703 3.824539 18 H 2.340186 3.707602 3.322838 3.906517 4.733671 16 17 18 16 N 0.000000 17 O 2.391651 0.000000 18 H 3.233611 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): 4.6067060 2.6667409 2.6635791 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 284.5552409964 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=66348271. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390560751 A.U. after 12 cycles Convg = 0.5001D-08 -V/T = 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33461 -14.64680 -10.46882 -10.41593 -10.40577 Alpha occ. eigenvalues -- -10.40576 -1.22595 -1.17423 -0.92368 -0.91933 Alpha occ. eigenvalues -- -0.90996 -0.79938 -0.72403 -0.70127 -0.70070 Alpha occ. eigenvalues -- -0.65993 -0.63813 -0.60534 -0.59096 -0.58490 Alpha occ. eigenvalues -- -0.57579 -0.57292 -0.57254 -0.53528 -0.46048 Alpha virt. eigenvalues -- -0.12047 -0.09379 -0.06475 -0.06387 -0.06121 Alpha virt. eigenvalues -- -0.04688 -0.02617 -0.02174 -0.01093 -0.00822 Alpha virt. eigenvalues -- -0.00556 -0.00142 0.01294 0.02122 0.03970 Alpha virt. eigenvalues -- 0.05006 0.05079 0.29193 0.29679 0.30175 Alpha virt. eigenvalues -- 0.32041 0.32215 0.37682 0.42650 0.43144 Alpha virt. eigenvalues -- 0.47082 0.51898 0.55018 0.55526 0.58133 Alpha virt. eigenvalues -- 0.62579 0.62775 0.63603 0.66962 0.68075 Alpha virt. eigenvalues -- 0.69789 0.69879 0.71026 0.72459 0.73091 Alpha virt. eigenvalues -- 0.73703 0.74363 0.75186 0.77901 0.78431 Alpha virt. eigenvalues -- 0.84940 0.89278 1.00325 1.04756 1.12268 Alpha virt. eigenvalues -- 1.14299 1.26244 1.27611 1.28590 1.30749 Alpha virt. eigenvalues -- 1.30968 1.42411 1.44856 1.54972 1.61557 Alpha virt. eigenvalues -- 1.62152 1.63035 1.63443 1.64819 1.67844 Alpha virt. eigenvalues -- 1.67955 1.70463 1.77622 1.77645 1.82598 Alpha virt. eigenvalues -- 1.82952 1.84407 1.86924 1.87211 1.87527 Alpha virt. eigenvalues -- 1.91208 1.91616 1.91875 1.93329 1.94106 Alpha virt. eigenvalues -- 1.95922 2.10049 2.11933 2.15987 2.20862 Alpha virt. eigenvalues -- 2.22850 2.23866 2.35713 2.35913 2.39930 Alpha virt. eigenvalues -- 2.43185 2.44914 2.47310 2.47372 2.48200 Alpha virt. eigenvalues -- 2.50018 2.51021 2.54946 2.62821 2.67131 Alpha virt. eigenvalues -- 2.68574 2.69580 2.71272 2.74141 2.74358 Alpha virt. eigenvalues -- 2.76011 2.82540 2.98136 3.04289 3.04992 Alpha virt. eigenvalues -- 3.09276 3.21205 3.21930 3.22792 3.23924 Alpha virt. eigenvalues -- 3.24361 3.28820 3.30993 3.33290 3.80453 Alpha virt. eigenvalues -- 3.98925 4.32460 4.33549 4.34519 4.34581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944176 0.390001 0.387723 0.390155 -0.043131 -0.003068 2 H 0.390001 0.505533 -0.024375 -0.022290 -0.003370 0.003126 3 H 0.387723 -0.024375 0.508345 -0.021223 -0.003017 -0.000389 4 H 0.390155 -0.022290 -0.021223 0.467020 0.003496 0.000029 5 C -0.043131 -0.003370 -0.003017 0.003496 4.921912 0.391996 6 H -0.003068 0.003126 -0.000389 0.000029 0.391996 0.490172 7 H 0.004072 0.000045 -0.000004 -0.000178 0.388620 -0.022563 8 H -0.003386 -0.000419 0.003261 0.000008 0.388615 -0.022567 9 C -0.039921 0.003929 -0.002402 -0.005425 -0.040848 0.003449 10 H 0.004948 -0.000135 -0.000071 0.000265 -0.001289 -0.000081 11 H -0.007569 -0.000055 0.003951 -0.000172 -0.001291 -0.000081 12 C -0.046997 -0.003354 0.003857 -0.002582 -0.043116 -0.003072 13 H -0.002582 -0.000407 0.000043 0.002806 0.003495 0.000029 14 H 0.003854 0.000036 -0.000202 0.000042 -0.003011 -0.000388 15 H -0.003356 0.003019 0.000036 -0.000407 -0.003374 0.003131 16 N 0.228762 -0.028933 -0.029175 -0.026995 0.240070 -0.027248 17 O -0.001309 0.000170 -0.000708 0.009349 0.001765 -0.000061 18 H 0.000161 -0.000001 -0.000020 -0.000219 -0.000109 0.000003 7 8 9 10 11 12 1 C 0.004072 -0.003386 -0.039921 0.004948 -0.007569 -0.046997 2 H 0.000045 -0.000419 0.003929 -0.000135 -0.000055 -0.003354 3 H -0.000004 0.003261 -0.002402 -0.000071 0.003951 0.003857 4 H -0.000178 0.000008 -0.005425 0.000265 -0.000172 -0.002582 5 C 0.388620 0.388615 -0.040848 -0.001289 -0.001291 -0.043116 6 H -0.022563 -0.022567 0.003449 -0.000081 -0.000081 -0.003072 7 H 0.501428 -0.023793 -0.002877 0.004079 -0.000693 -0.003377 8 H -0.023793 0.501481 -0.002882 -0.000693 0.004084 0.004072 9 C -0.002877 -0.002882 4.717482 0.387312 0.387295 -0.039875 10 H 0.004079 -0.000693 0.387312 0.563103 -0.042676 -0.007552 11 H -0.000693 0.004084 0.387295 -0.042676 0.563169 0.004948 12 C -0.003377 0.004072 -0.039875 -0.007552 0.004948 4.944059 13 H 0.000008 -0.000177 -0.005411 -0.000171 0.000264 0.390154 14 H 0.003253 -0.000004 -0.002397 0.003941 -0.000071 0.387722 15 H -0.000420 0.000045 0.003930 -0.000055 -0.000135 0.390006 16 N -0.028967 -0.028977 0.224907 -0.035118 -0.035143 0.228732 17 O -0.000008 -0.000007 0.238142 -0.035714 -0.035710 -0.001280 18 H -0.000003 -0.000003 -0.017519 -0.002065 -0.002062 0.000159 13 14 15 16 17 18 1 C -0.002582 0.003854 -0.003356 0.228762 -0.001309 0.000161 2 H -0.000407 0.000036 0.003019 -0.028933 0.000170 -0.000001 3 H 0.000043 -0.000202 0.000036 -0.029175 -0.000708 -0.000020 4 H 0.002806 0.000042 -0.000407 -0.026995 0.009349 -0.000219 5 C 0.003495 -0.003011 -0.003374 0.240070 0.001765 -0.000109 6 H 0.000029 -0.000388 0.003131 -0.027248 -0.000061 0.000003 7 H 0.000008 0.003253 -0.000420 -0.028967 -0.000008 -0.000003 8 H -0.000177 -0.000004 0.000045 -0.028977 -0.000007 -0.000003 9 C -0.005411 -0.002397 0.003930 0.224907 0.238142 -0.017519 10 H -0.000171 0.003941 -0.000055 -0.035118 -0.035714 -0.002065 11 H 0.000264 -0.000071 -0.000135 -0.035143 -0.035710 -0.002062 12 C 0.390154 0.387722 0.390006 0.228732 -0.001280 0.000159 13 H 0.467061 -0.021248 -0.022287 -0.026977 0.009324 -0.000219 14 H -0.021248 0.508277 -0.024364 -0.029140 -0.000706 -0.000019 15 H -0.022287 -0.024364 0.505566 -0.028959 0.000170 -0.000001 16 N -0.026977 -0.029140 -0.028959 6.856170 -0.048609 0.004047 17 O 0.009324 -0.000706 0.000170 -0.048609 8.097751 0.298889 18 H -0.000219 -0.000019 -0.000001 0.004047 0.298889 0.360318 Mulliken atomic charges: 1 1 C -0.202532 2 H 0.177481 3 H 0.174370 4 H 0.206321 5 C -0.197413 6 H 0.187583 7 H 0.181377 8 H 0.181343 9 C 0.193110 10 H 0.161973 11 H 0.161946 12 C -0.202503 13 H 0.206296 14 H 0.174425 15 H 0.177457 16 N -0.408447 17 O -0.531449 18 H 0.358663 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.355640 5 C 0.352890 9 C 0.517029 12 C 0.355675 16 N -0.408447 17 O -0.172786 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 714.0135 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8334 Y= -0.9300 Z= -0.6797 Tot= 3.0586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4694 YY= -31.3410 ZZ= -32.0716 XY= 1.0261 XZ= -0.4285 YZ= 0.6895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8246 YY= -3.0470 ZZ= -3.7776 XY= 1.0261 XZ= -0.4285 YZ= 0.6895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8961 YYY= 35.9684 ZZZ= -19.7449 XYY= 20.3755 XXY= 4.6648 XXZ= 2.1645 XZZ= 20.6933 YZZ= 14.0329 YYZ= -6.9100 XYZ= 0.1442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.3155 YYYY= -216.1566 ZZZZ= -220.9322 XXXY= -3.8514 XXXZ= -1.3690 YYYX= -46.9233 YYYZ= 18.4434 ZZZX= 44.0391 ZZZY= 18.5741 XXYY= -94.2159 XXZZ= -91.3177 YYZZ= -74.0338 XXYZ= -2.2702 YYXZ= 14.6365 ZZXY= -9.6268 N-N= 2.845552409964D+02 E-N=-1.231294165375D+03 KE= 2.865938875838D+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 6 0.000643590 0.000134716 0.004807482 2 1 -0.000195244 -0.000169929 -0.001299459 3 1 -0.000061630 0.000093522 -0.000380222 4 1 -0.000822488 0.000530271 -0.001591600 5 6 -0.004390659 0.000410124 -0.000645571 6 1 -0.000608358 -0.000528198 0.000908820 7 1 0.000278632 -0.000104313 -0.000357170 8 1 0.000291013 0.000334664 -0.000103468 9 6 -0.023334668 -0.010864148 0.018787016 10 1 0.004421957 0.000063563 -0.006201174 11 1 0.004399341 0.005318960 -0.003143266 12 6 0.000622505 -0.004214707 0.002320243 13 1 -0.000813561 0.001158170 -0.001246194 14 1 -0.000063918 0.000326609 -0.000309482 15 1 -0.000182092 0.001163613 -0.000504171 16 7 0.000325830 -0.002583950 0.004428741 17 8 0.026966488 0.008182989 -0.014173756 18 1 -0.007476738 0.000748044 -0.001296768 ------------------------------------------------------------------- Cartesian Forces: Max 0.026966488 RMS 0.006512470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023210210 RMS 0.003845440 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 --- 0.00242 0.00243 0.00243 0.00243 0.01295 Eigenvalues --- 0.04741 0.04743 0.04748 0.05248 0.05830 Eigenvalues --- 0.05831 0.05831 0.05832 0.05834 0.05834 Eigenvalues --- 0.05926 0.11082 0.13641 0.14388 0.14391 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22093 0.31392 0.31396 0.31398 0.31398 Eigenvalues --- 0.34785 0.34785 0.34788 0.34788 0.34790 Eigenvalues --- 0.34790 0.34791 0.34791 0.34791 0.34791 Eigenvalues --- 0.34792 0.40989 0.55473 RFO step: Lambda=-5.36235834D-03 EMin= 2.42110658D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03840619 RMS(Int)= 0.00113592 Iteration 2 RMS(Cart)= 0.00097144 RMS(Int)= 0.00072837 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00072837 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06018 -0.00018 0.00000 -0.00052 -0.00052 2.05966 R2 2.06025 0.00011 0.00000 0.00032 0.00032 2.06057 R3 2.06016 -0.00126 0.00000 -0.00358 -0.00358 2.05658 R4 2.85260 0.00139 0.00000 0.00434 0.00434 2.85694 R5 2.06017 -0.00060 0.00000 -0.00169 -0.00169 2.05848 R6 2.06016 0.00025 0.00000 0.00069 0.00069 2.06085 R7 2.06025 0.00022 0.00000 0.00061 0.00061 2.06086 R8 2.85260 -0.00126 0.00000 -0.00395 -0.00395 2.84865 R9 2.06015 0.00362 0.00000 0.01025 0.01025 2.07040 R10 2.06015 0.00361 0.00000 0.01023 0.01023 2.07039 R11 2.85262 -0.00497 0.00000 -0.01558 -0.01558 2.83704 R12 2.70231 -0.02321 0.00000 -0.05589 -0.05589 2.64641 R13 2.06020 -0.00128 0.00000 -0.00363 -0.00363 2.05658 R14 2.06021 0.00012 0.00000 0.00035 0.00035 2.06056 R15 2.06014 -0.00017 0.00000 -0.00048 -0.00048 2.05965 R16 2.85271 0.00133 0.00000 0.00417 0.00417 2.85688 R17 1.81414 0.00746 0.00000 0.01332 0.01332 1.82746 A1 1.92070 0.00061 0.00000 0.00225 0.00222 1.92292 A2 1.92078 0.00154 0.00000 0.01192 0.01191 1.93269 A3 1.90072 -0.00145 0.00000 -0.00818 -0.00819 1.89253 A4 1.92078 0.00044 0.00000 0.00153 0.00151 1.92229 A5 1.90014 -0.00019 0.00000 -0.00241 -0.00243 1.89772 A6 1.90035 -0.00102 0.00000 -0.00546 -0.00547 1.89488 A7 1.92078 0.00033 0.00000 -0.00006 -0.00006 1.92072 A8 1.92070 0.00032 0.00000 -0.00001 -0.00001 1.92069 A9 1.90072 -0.00186 0.00000 -0.01321 -0.01321 1.88751 A10 1.92078 -0.00014 0.00000 0.00320 0.00316 1.92394 A11 1.90035 0.00065 0.00000 0.00491 0.00489 1.90524 A12 1.90014 0.00068 0.00000 0.00511 0.00509 1.90523 A13 1.92117 0.00030 0.00000 0.01522 0.01231 1.93348 A14 1.90016 -0.00123 0.00000 -0.03073 -0.03001 1.87014 A15 1.92095 0.00970 0.00000 0.06206 0.05930 1.98024 A16 1.89984 -0.00119 0.00000 -0.03045 -0.02973 1.87011 A17 1.92117 0.00968 0.00000 0.06191 0.05916 1.98032 A18 1.90016 -0.01772 0.00000 -0.08124 -0.08120 1.81896 A19 1.92037 0.00050 0.00000 0.00187 0.00185 1.92222 A20 1.92086 0.00153 0.00000 0.01188 0.01187 1.93273 A21 1.90059 -0.00107 0.00000 -0.00576 -0.00577 1.89482 A22 1.92086 0.00060 0.00000 0.00218 0.00216 1.92301 A23 1.90059 -0.00026 0.00000 -0.00289 -0.00291 1.89768 A24 1.90020 -0.00136 0.00000 -0.00763 -0.00765 1.89255 A25 1.91074 0.00092 0.00000 0.00985 0.00976 1.92050 A26 1.91031 0.00035 0.00000 -0.00117 -0.00113 1.90918 A27 1.91081 -0.00064 0.00000 0.00317 0.00308 1.91389 A28 1.91031 -0.00186 0.00000 -0.01997 -0.01993 1.89038 A29 1.91081 0.00093 0.00000 0.00974 0.00964 1.92045 A30 1.91081 0.00031 0.00000 -0.00163 -0.00159 1.90922 A31 1.91114 -0.00286 0.00000 -0.01731 -0.01731 1.89382 D1 -1.04786 -0.00087 0.00000 -0.02760 -0.02761 -1.07547 D2 3.14146 0.00064 0.00000 -0.00846 -0.00845 3.13300 D3 1.04693 0.00044 0.00000 -0.00769 -0.00770 1.03924 D4 1.04650 -0.00109 0.00000 -0.03115 -0.03115 1.01535 D5 -1.04737 0.00041 0.00000 -0.01201 -0.01200 -1.05936 D6 3.14130 0.00021 0.00000 -0.01124 -0.01124 3.13006 D7 3.14075 -0.00127 0.00000 -0.03396 -0.03397 3.10678 D8 1.04688 0.00024 0.00000 -0.01482 -0.01481 1.03207 D9 -1.04765 0.00003 0.00000 -0.01405 -0.01405 -1.06170 D10 1.04752 0.00017 0.00000 0.00786 0.00790 1.05543 D11 3.14139 0.00002 0.00000 0.00023 0.00023 -3.14156 D12 -1.04727 -0.00017 0.00000 -0.00803 -0.00808 -1.05535 D13 -3.14108 -0.00015 0.00000 0.00286 0.00290 -3.13818 D14 -1.04721 -0.00030 0.00000 -0.00476 -0.00478 -1.05198 D15 1.04732 -0.00049 0.00000 -0.01302 -0.01308 1.03423 D16 -1.04684 0.00047 0.00000 0.01267 0.01273 -1.03411 D17 1.04703 0.00032 0.00000 0.00504 0.00505 1.05209 D18 3.14156 0.00013 0.00000 -0.00322 -0.00325 3.13830 D19 3.14153 -0.00034 0.00000 -0.01009 -0.01049 3.13104 D20 1.04739 -0.00054 0.00000 -0.00922 -0.00965 1.03774 D21 -1.04713 -0.00072 0.00000 -0.00792 -0.00838 -1.05552 D22 1.04710 0.00072 0.00000 0.00769 0.00814 1.05525 D23 -1.04704 0.00053 0.00000 0.00856 0.00898 -1.03805 D24 -3.14156 0.00034 0.00000 0.00985 0.01025 -3.13131 D25 -1.04732 0.00019 0.00000 -0.00120 -0.00117 -1.04849 D26 -3.14146 0.00000 0.00000 -0.00033 -0.00033 3.14140 D27 1.04720 -0.00019 0.00000 0.00096 0.00094 1.04814 D28 -1.06005 -0.00652 0.00000 -0.04995 -0.05314 -1.11319 D29 1.06056 0.00651 0.00000 0.04991 0.05310 1.11366 D30 -3.14146 0.00001 0.00000 0.00010 0.00010 -3.14136 D31 1.04718 -0.00002 0.00000 0.01426 0.01426 1.06144 D32 -3.14126 0.00128 0.00000 0.03424 0.03425 -3.10701 D33 -1.04704 -0.00025 0.00000 0.01475 0.01474 -1.03230 D34 3.14133 -0.00020 0.00000 0.01140 0.01140 -3.13046 D35 -1.04710 0.00110 0.00000 0.03138 0.03138 -1.01572 D36 1.04711 -0.00043 0.00000 0.01189 0.01187 1.05899 D37 -1.04734 -0.00043 0.00000 0.00780 0.00781 -1.03953 D38 1.04741 0.00087 0.00000 0.02778 0.02779 1.07521 D39 -3.14156 -0.00066 0.00000 0.00829 0.00829 -3.13327 Item Value Threshold Converged? Maximum Force 0.023210 0.000015 NO RMS Force 0.003845 0.000010 NO Maximum Displacement 0.193254 0.000060 NO RMS Displacement 0.038258 0.000040 NO Predicted change in Energy=-2.826091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186525 0.434905 1.241741 2 1 0 1.276202 0.411717 1.241408 3 1 0 -0.167699 1.465898 1.218039 4 1 0 -0.209496 -0.077340 2.116472 5 6 0 0.183029 0.435943 -1.232049 6 1 0 1.272217 0.427940 -1.218450 7 1 0 -0.183680 -0.086523 -2.116279 8 1 0 -0.183430 1.463036 -1.221777 9 6 0 -1.808357 -0.267833 -0.012469 10 1 0 -2.125331 -0.780873 -0.927169 11 1 0 -2.125131 0.780896 -0.025335 12 6 0 0.186343 -1.705648 0.006051 13 1 0 -0.209494 -2.206774 0.887281 14 1 0 -0.168361 -2.200770 -0.898388 15 1 0 1.276026 -1.693915 0.025586 16 7 0 -0.307159 -0.276671 0.002564 17 8 0 -2.168082 -0.944649 1.159581 18 1 0 -3.133197 -0.975326 1.212446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089924 0.000000 3 H 1.090405 1.787930 0.000000 4 H 1.088293 1.792264 1.786200 0.000000 5 C 2.473793 2.704367 2.680812 3.410297 0.000000 6 H 2.689111 2.459914 3.014498 3.684085 1.089302 7 H 3.418368 3.695072 3.678036 4.232840 1.090555 8 H 2.694966 3.050094 2.439869 3.676594 1.090559 9 C 2.458950 3.398308 2.685467 2.669276 2.438912 10 H 3.395139 4.206593 3.671815 3.664579 2.627189 11 H 2.658748 3.648286 2.418005 2.998927 2.627309 12 C 2.471618 2.682747 3.413644 2.694801 2.473724 13 H 2.694614 3.031369 3.687773 2.458740 3.410218 14 H 3.413632 3.672952 4.233642 3.687822 2.680869 15 H 2.682894 2.431442 3.672970 3.031814 2.704179 16 N 1.511828 2.125005 2.129173 2.125530 1.507439 17 O 2.730218 3.702636 3.132999 2.346044 3.626796 18 H 3.606960 4.622502 3.841065 3.189305 4.354835 6 7 8 9 10 6 H 0.000000 7 H 1.786170 0.000000 8 H 1.786153 1.789208 0.000000 9 C 3.380595 2.664295 2.664342 0.000000 10 H 3.617929 2.380360 2.982097 1.095610 0.000000 11 H 3.618021 2.982230 2.380544 1.095601 1.803449 12 C 2.688999 2.694952 3.418311 2.458960 2.658937 13 H 3.683923 3.676616 4.232767 2.669346 2.999309 14 H 3.014601 2.439987 3.678081 2.685272 2.417989 15 H 2.459656 3.049925 3.694898 3.398320 3.648373 16 N 2.117022 2.130939 2.130939 1.501299 2.103420 17 O 4.401668 3.924983 3.925131 1.400422 2.093604 18 H 5.223608 4.535420 4.535656 1.938083 2.373091 11 12 13 14 15 11 H 0.000000 12 C 3.395113 0.000000 13 H 3.664519 1.088293 0.000000 14 H 3.671716 1.090400 1.786153 0.000000 15 H 4.206561 1.089921 1.792293 1.787983 0.000000 16 N 2.103389 1.511797 2.125455 2.129116 2.124991 17 O 2.093651 2.730031 2.345884 3.132405 3.702597 18 H 2.373313 3.606675 3.189080 3.840259 4.622365 16 17 18 16 N 0.000000 17 O 2.290832 0.000000 18 H 3.152526 0.967049 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): 4.5841987 2.7782615 2.7734145 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 287.0782247137 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=66347948. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392521759 A.U. after 11 cycles Convg = 0.1971D-08 -V/T = 2.0095 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 6 0.001704917 0.000025036 0.001092771 2 1 -0.000057051 0.000170563 -0.000351480 3 1 0.000132774 0.000120530 -0.000272625 4 1 0.000303347 0.000401257 -0.000677623 5 6 0.001464949 -0.000611694 0.001077902 6 1 0.000329832 0.000538581 -0.000935414 7 1 0.000230985 -0.000103015 0.000096264 8 1 0.000226590 -0.000033285 0.000137002 9 6 -0.002562582 -0.006141828 0.010619055 10 1 -0.000834146 0.000471964 -0.000816019 11 1 -0.000831169 0.000470154 -0.000812420 12 6 0.001685295 -0.000974852 0.000537850 13 1 0.000319194 0.000377894 -0.000686472 14 1 0.000141786 0.000177600 -0.000242346 15 1 -0.000055402 0.000218059 -0.000324830 16 7 0.005463129 0.002107660 -0.003636745 17 8 -0.006557271 0.004356624 -0.007527544 18 1 -0.001105177 -0.001571248 0.002722675 ------------------------------------------------------------------- Cartesian Forces: Max 0.010619055 RMS 0.002555703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012586533 RMS 0.002206595 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= -1.96D-03 DEPred=-2.83D-03 R= 6.94D-01 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6261D-01 Trust test= 6.94D-01 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00243 0.00243 0.00245 0.01295 Eigenvalues --- 0.04696 0.04723 0.04879 0.05778 0.05852 Eigenvalues --- 0.05869 0.05883 0.05888 0.05894 0.05903 Eigenvalues --- 0.06185 0.10367 0.13204 0.14296 0.14414 Eigenvalues --- 0.15844 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16377 Eigenvalues --- 0.26875 0.31226 0.31394 0.31398 0.33578 Eigenvalues --- 0.34769 0.34785 0.34786 0.34788 0.34789 Eigenvalues --- 0.34790 0.34790 0.34791 0.34791 0.34792 Eigenvalues --- 0.36108 0.42483 0.55104 RFO step: Lambda=-9.68797243D-04 EMin= 2.42434870D-03 Quartic linear search produced a step of -0.21934. Iteration 1 RMS(Cart)= 0.02332346 RMS(Int)= 0.00027550 Iteration 2 RMS(Cart)= 0.00026969 RMS(Int)= 0.00018658 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 -0.00006 0.00011 -0.00034 -0.00023 2.05943 R2 2.06057 0.00008 -0.00007 0.00030 0.00023 2.06079 R3 2.05658 -0.00084 0.00079 -0.00330 -0.00251 2.05406 R4 2.85694 0.00085 -0.00095 0.00381 0.00286 2.85980 R5 2.05848 0.00031 0.00037 0.00003 0.00040 2.05889 R6 2.06085 -0.00011 -0.00015 0.00004 -0.00012 2.06073 R7 2.06086 -0.00011 -0.00013 0.00000 -0.00013 2.06073 R8 2.84865 0.00033 0.00087 -0.00076 0.00011 2.84875 R9 2.07040 0.00070 -0.00225 0.00561 0.00336 2.07376 R10 2.07039 0.00070 -0.00224 0.00560 0.00336 2.07374 R11 2.83704 0.01183 0.00342 0.02309 0.02651 2.86355 R12 2.64641 -0.00340 0.01226 -0.02840 -0.01614 2.63027 R13 2.05658 -0.00085 0.00080 -0.00332 -0.00252 2.05405 R14 2.06056 0.00007 -0.00008 0.00030 0.00023 2.06078 R15 2.05965 -0.00006 0.00011 -0.00032 -0.00022 2.05944 R16 2.85688 0.00087 -0.00091 0.00381 0.00289 2.85977 R17 1.82746 0.00130 -0.00292 0.00702 0.00410 1.83156 A1 1.92292 0.00002 -0.00049 -0.00075 -0.00125 1.92167 A2 1.93269 0.00020 -0.00261 0.00685 0.00425 1.93693 A3 1.89253 -0.00034 0.00180 -0.00536 -0.00357 1.88896 A4 1.92229 0.00016 -0.00033 0.00212 0.00179 1.92408 A5 1.89772 -0.00023 0.00053 -0.00262 -0.00208 1.89563 A6 1.89488 0.00018 0.00120 -0.00053 0.00067 1.89555 A7 1.92072 -0.00062 0.00001 -0.00289 -0.00288 1.91784 A8 1.92069 -0.00062 0.00000 -0.00284 -0.00284 1.91785 A9 1.88751 0.00163 0.00290 0.00262 0.00552 1.89303 A10 1.92394 0.00016 -0.00069 0.00174 0.00106 1.92499 A11 1.90524 -0.00026 -0.00107 0.00068 -0.00039 1.90485 A12 1.90523 -0.00026 -0.00112 0.00076 -0.00036 1.90488 A13 1.93348 0.00031 -0.00270 -0.01128 -0.01360 1.91988 A14 1.87014 -0.00265 0.00658 -0.02004 -0.01382 1.85632 A15 1.98024 -0.00341 -0.01301 0.01625 0.00391 1.98416 A16 1.87011 -0.00266 0.00652 -0.02000 -0.01384 1.85627 A17 1.98032 -0.00341 -0.01298 0.01608 0.00378 1.98411 A18 1.81896 0.01259 0.01781 0.01580 0.03356 1.85252 A19 1.92222 0.00015 -0.00041 0.00230 0.00190 1.92412 A20 1.93273 0.00019 -0.00260 0.00678 0.00418 1.93692 A21 1.89482 0.00020 0.00127 -0.00052 0.00075 1.89556 A22 1.92301 0.00002 -0.00047 -0.00085 -0.00133 1.92169 A23 1.89768 -0.00024 0.00064 -0.00281 -0.00217 1.89551 A24 1.89255 -0.00034 0.00168 -0.00519 -0.00351 1.88904 A25 1.92050 -0.00067 -0.00214 -0.00663 -0.00877 1.91173 A26 1.90918 0.00066 0.00025 0.01016 0.01037 1.91955 A27 1.91389 -0.00009 -0.00068 0.00007 -0.00074 1.91314 A28 1.89038 0.00012 0.00437 -0.00684 -0.00241 1.88797 A29 1.92045 -0.00067 -0.00211 -0.00664 -0.00875 1.91170 A30 1.90922 0.00067 0.00035 0.01004 0.01034 1.91956 A31 1.89382 0.00561 0.00380 0.02005 0.02384 1.91767 D1 -1.07547 0.00065 0.00606 -0.02114 -0.01510 -1.09057 D2 3.13300 0.00050 0.00185 -0.01498 -0.01313 3.11988 D3 1.03924 -0.00067 0.00169 -0.03358 -0.03189 1.00735 D4 1.01535 0.00034 0.00683 -0.02668 -0.01986 0.99549 D5 -1.05936 0.00020 0.00263 -0.02052 -0.01788 -1.07725 D6 3.13006 -0.00097 0.00246 -0.03912 -0.03664 3.09341 D7 3.10678 0.00050 0.00745 -0.02596 -0.01852 3.08827 D8 1.03207 0.00035 0.00325 -0.01980 -0.01654 1.01552 D9 -1.06170 -0.00082 0.00308 -0.03839 -0.03530 -1.09700 D10 1.05543 -0.00049 -0.00173 -0.00442 -0.00615 1.04928 D11 -3.14156 0.00000 -0.00005 -0.00010 -0.00015 3.14147 D12 -1.05535 0.00049 0.00177 0.00405 0.00582 -1.04953 D13 -3.13818 -0.00043 -0.00064 -0.00597 -0.00660 3.13840 D14 -1.05198 0.00005 0.00105 -0.00166 -0.00060 -1.05259 D15 1.03423 0.00055 0.00287 0.00250 0.00537 1.03960 D16 -1.03411 -0.00055 -0.00279 -0.00297 -0.00576 -1.03987 D17 1.05209 -0.00006 -0.00111 0.00135 0.00023 1.05232 D18 3.13830 0.00043 0.00071 0.00550 0.00621 -3.13867 D19 3.13104 -0.00156 0.00230 -0.02322 -0.02075 3.11030 D20 1.03774 -0.00120 0.00212 -0.01705 -0.01472 1.02302 D21 -1.05552 -0.00086 0.00184 -0.01079 -0.00870 -1.06422 D22 1.05525 0.00086 -0.00179 0.01093 0.00889 1.06414 D23 -1.03805 0.00121 -0.00197 0.01710 0.01492 -1.02314 D24 -3.13131 0.00155 -0.00225 0.02336 0.02093 -3.11038 D25 -1.04849 -0.00034 0.00026 -0.00606 -0.00584 -1.05433 D26 3.14140 0.00001 0.00007 0.00011 0.00018 3.14158 D27 1.04814 0.00035 -0.00021 0.00637 0.00620 1.05434 D28 -1.11319 0.00279 0.01166 -0.00637 0.00613 -1.10706 D29 1.11366 -0.00278 -0.01165 0.00633 -0.00616 1.10750 D30 -3.14136 0.00000 -0.00002 -0.00003 -0.00006 -3.14142 D31 1.06144 0.00081 -0.00313 0.03841 0.03528 1.09671 D32 -3.10701 -0.00050 -0.00751 0.02598 0.01848 -3.08853 D33 -1.03230 -0.00035 -0.00323 0.01974 0.01650 -1.01580 D34 -3.13046 0.00098 -0.00250 0.03924 0.03673 -3.09373 D35 -1.01572 -0.00034 -0.00688 0.02681 0.01993 -0.99579 D36 1.05899 -0.00019 -0.00260 0.02057 0.01796 1.07694 D37 -1.03953 0.00066 -0.00171 0.03357 0.03186 -1.00767 D38 1.07521 -0.00065 -0.00610 0.02115 0.01506 1.09027 D39 -3.13327 -0.00050 -0.00182 0.01490 0.01308 -3.12019 Item Value Threshold Converged? Maximum Force 0.012587 0.000015 NO RMS Force 0.002207 0.000010 NO Maximum Displacement 0.105235 0.000060 NO RMS Displacement 0.023213 0.000040 NO Predicted change in Energy=-6.437921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203730 0.435698 1.242154 2 1 0 1.292723 0.394687 1.233006 3 1 0 -0.132650 1.472392 1.205277 4 1 0 -0.196913 -0.058550 2.123457 5 6 0 0.175184 0.431986 -1.225140 6 1 0 1.264692 0.430054 -1.221701 7 1 0 -0.193863 -0.092058 -2.107386 8 1 0 -0.193941 1.458027 -1.212693 9 6 0 -1.822664 -0.275311 0.000416 10 1 0 -2.127051 -0.778300 -0.926197 11 1 0 -2.126861 0.778697 -0.027280 12 6 0 0.203561 -1.706432 0.005519 13 1 0 -0.196840 -2.222336 0.874426 14 1 0 -0.133265 -2.192871 -0.910538 15 1 0 1.292574 -1.678205 0.036055 16 7 0 -0.307393 -0.281987 0.011754 17 8 0 -2.221212 -0.942027 1.155398 18 1 0 -3.188885 -0.969452 1.202728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089804 0.000000 3 H 1.090525 1.787150 0.000000 4 H 1.086964 1.793696 1.786328 0.000000 5 C 2.467463 2.700513 2.661603 3.404730 0.000000 6 H 2.682584 2.455121 2.988186 3.683084 1.089516 7 H 3.414093 3.688506 3.664012 4.230978 1.090493 8 H 2.688786 3.053245 2.418789 3.664685 1.090490 9 C 2.480669 3.416696 2.713356 2.682789 2.448194 10 H 3.407063 4.211047 3.685978 3.680200 2.618100 11 H 2.675960 3.664607 2.444849 3.008547 2.618108 12 C 2.473457 2.666027 3.414290 2.713219 2.467420 13 H 2.713084 3.032521 3.710066 2.498409 3.404703 14 H 3.414239 3.650161 4.232118 3.710055 2.661577 15 H 2.666242 2.393652 3.650288 3.033002 2.700386 16 N 1.513342 2.123609 2.129055 2.126364 1.507496 17 O 2.790339 3.760394 3.192804 2.411526 3.646586 18 H 3.672306 4.684720 3.911927 3.260273 4.378987 6 7 8 9 10 6 H 0.000000 7 H 1.784495 0.000000 8 H 1.784495 1.789760 0.000000 9 C 3.394537 2.670095 2.669988 0.000000 10 H 3.612668 2.367141 2.969875 1.097389 0.000000 11 H 3.612593 2.970108 2.367039 1.097377 1.797858 12 C 2.682656 2.688591 3.414067 2.480669 2.676056 13 H 3.683069 3.664601 4.230974 2.682928 3.008853 14 H 2.988452 2.418581 3.663883 2.713105 2.444676 15 H 2.455093 3.052818 3.688502 3.416736 3.664641 16 N 2.121288 2.130661 2.130678 1.515328 2.106475 17 O 4.436748 3.934254 3.934202 1.391881 2.090146 18 H 5.260306 4.549378 4.549351 1.947805 2.386703 11 12 13 14 15 11 H 0.000000 12 C 3.407024 0.000000 13 H 3.680252 1.086957 0.000000 14 H 3.685755 1.090520 1.786339 0.000000 15 H 4.211047 1.089807 1.793682 1.787159 0.000000 16 N 2.106428 1.513327 2.126354 2.128948 2.123655 17 O 2.090101 2.790351 2.411683 3.192526 3.760528 18 H 2.386805 3.672211 3.260343 3.911452 4.684755 16 17 18 16 N 0.000000 17 O 2.325141 0.000000 18 H 3.192808 0.969218 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): 4.5663381 2.7344101 2.7247267 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 285.9457704820 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=66348271. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393153581 A.U. after 10 cycles Convg = 0.3980D-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 6 -0.000451206 -0.000176296 -0.000639842 2 1 -0.000099919 0.000102216 0.000219840 3 1 -0.000063493 -0.000029249 0.000085364 4 1 -0.000105747 -0.000395772 0.000424505 5 6 0.000099080 -0.000185562 0.000318744 6 1 0.000181371 0.000134987 -0.000235444 7 1 0.000092559 0.000096557 -0.000026756 8 1 0.000089050 -0.000022711 -0.000093102 9 6 -0.001376062 -0.001763237 0.003070650 10 1 -0.000432194 0.000097070 0.000122120 11 1 -0.000428282 -0.000150398 -0.000030202 12 6 -0.000459571 0.000636653 -0.000173552 13 1 -0.000104055 -0.000174922 0.000558709 14 1 -0.000058116 -0.000068079 0.000072996 15 1 -0.000097287 -0.000234842 0.000022965 16 7 0.002851105 0.000715885 -0.001229193 17 8 -0.001180291 0.001723703 -0.002997703 18 1 0.001543058 -0.000306000 0.000529899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070650 RMS 0.000898018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002830569 RMS 0.000490348 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.32D-04 DEPred=-6.44D-04 R= 9.81D-01 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8338D-01 Trust test= 9.81D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00243 0.00243 0.00248 0.01295 Eigenvalues --- 0.04771 0.04890 0.05114 0.05639 0.05773 Eigenvalues --- 0.05873 0.05878 0.05885 0.05928 0.05956 Eigenvalues --- 0.06326 0.10243 0.13354 0.14279 0.14575 Eigenvalues --- 0.15394 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16203 Eigenvalues --- 0.26149 0.30125 0.31395 0.31415 0.31497 Eigenvalues --- 0.34776 0.34785 0.34786 0.34788 0.34789 Eigenvalues --- 0.34790 0.34791 0.34791 0.34792 0.34891 Eigenvalues --- 0.35016 0.43630 0.56183 RFO step: Lambda=-1.29951913D-04 EMin= 2.42480408D-03 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.01014375 RMS(Int)= 0.00007283 Iteration 2 RMS(Cart)= 0.00008061 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 -0.00011 0.00000 -0.00035 -0.00035 2.05909 R2 2.06079 -0.00001 0.00000 0.00000 0.00000 2.06080 R3 2.05406 0.00056 0.00000 0.00120 0.00120 2.05527 R4 2.85980 -0.00041 0.00000 -0.00082 -0.00081 2.85899 R5 2.05889 0.00018 0.00000 0.00051 0.00051 2.05940 R6 2.06073 -0.00006 0.00000 -0.00015 -0.00015 2.06058 R7 2.06073 -0.00005 0.00000 -0.00015 -0.00015 2.06058 R8 2.84875 0.00019 0.00000 0.00048 0.00048 2.84924 R9 2.07376 -0.00003 0.00000 0.00066 0.00066 2.07442 R10 2.07374 -0.00002 0.00000 0.00066 0.00067 2.07441 R11 2.86355 0.00187 0.00002 0.00850 0.00852 2.87208 R12 2.63027 -0.00283 -0.00001 -0.01065 -0.01067 2.61961 R13 2.05405 0.00057 0.00000 0.00121 0.00121 2.05526 R14 2.06078 -0.00001 0.00000 0.00000 0.00000 2.06079 R15 2.05944 -0.00010 0.00000 -0.00034 -0.00034 2.05910 R16 2.85977 -0.00039 0.00000 -0.00078 -0.00078 2.85900 R17 1.83156 -0.00151 0.00000 -0.00179 -0.00178 1.82977 A1 1.92167 -0.00011 0.00000 0.00007 0.00007 1.92174 A2 1.93693 -0.00015 0.00000 -0.00049 -0.00048 1.93645 A3 1.88896 0.00037 0.00000 0.00176 0.00176 1.89072 A4 1.92408 0.00003 0.00000 0.00012 0.00012 1.92420 A5 1.89563 0.00005 0.00000 0.00019 0.00019 1.89582 A6 1.89555 -0.00018 0.00000 -0.00163 -0.00163 1.89392 A7 1.91784 -0.00021 0.00000 -0.00154 -0.00155 1.91629 A8 1.91785 -0.00021 0.00000 -0.00153 -0.00153 1.91631 A9 1.89303 0.00036 0.00000 0.00252 0.00252 1.89555 A10 1.92499 -0.00011 0.00000 -0.00066 -0.00066 1.92434 A11 1.90485 0.00010 0.00000 0.00067 0.00067 1.90552 A12 1.90488 0.00009 0.00000 0.00062 0.00062 1.90550 A13 1.91988 -0.00028 -0.00001 -0.00329 -0.00331 1.91657 A14 1.85632 0.00049 -0.00001 0.00133 0.00131 1.85764 A15 1.98416 -0.00012 0.00000 0.00056 0.00056 1.98472 A16 1.85627 0.00049 -0.00001 0.00130 0.00129 1.85756 A17 1.98411 -0.00011 0.00000 0.00063 0.00063 1.98474 A18 1.85252 -0.00038 0.00003 -0.00022 -0.00019 1.85233 A19 1.92412 0.00002 0.00000 0.00012 0.00012 1.92424 A20 1.93692 -0.00015 0.00000 -0.00052 -0.00052 1.93640 A21 1.89556 -0.00018 0.00000 -0.00159 -0.00159 1.89397 A22 1.92169 -0.00011 0.00000 0.00004 0.00004 1.92173 A23 1.89551 0.00006 0.00000 0.00028 0.00028 1.89579 A24 1.88904 0.00036 0.00000 0.00169 0.00169 1.89072 A25 1.91173 0.00009 -0.00001 0.00387 0.00388 1.91561 A26 1.91955 -0.00044 0.00001 -0.00584 -0.00586 1.91368 A27 1.91314 0.00014 0.00000 -0.00217 -0.00221 1.91093 A28 1.88797 0.00057 0.00000 0.00617 0.00618 1.89415 A29 1.91170 0.00009 -0.00001 0.00394 0.00394 1.91564 A30 1.91956 -0.00044 0.00001 -0.00579 -0.00582 1.91375 A31 1.91767 0.00128 0.00002 0.01017 0.01019 1.92786 D1 -1.09057 0.00007 -0.00001 0.01658 0.01657 -1.07400 D2 3.11988 -0.00041 -0.00001 0.01020 0.01020 3.13008 D3 1.00735 0.00032 -0.00003 0.02248 0.02245 1.02980 D4 0.99549 0.00018 -0.00002 0.01778 0.01776 1.01326 D5 -1.07725 -0.00030 -0.00002 0.01140 0.01139 -1.06585 D6 3.09341 0.00044 -0.00003 0.02368 0.02364 3.11706 D7 3.08827 0.00013 -0.00002 0.01709 0.01707 3.10533 D8 1.01552 -0.00035 -0.00001 0.01071 0.01070 1.02622 D9 -1.09700 0.00039 -0.00003 0.02298 0.02295 -1.07405 D10 1.04928 0.00014 -0.00001 0.00118 0.00117 1.05045 D11 3.14147 0.00000 0.00000 0.00005 0.00005 3.14152 D12 -1.04953 -0.00014 0.00001 -0.00098 -0.00097 -1.05050 D13 3.13840 0.00016 -0.00001 0.00119 0.00118 3.13958 D14 -1.05259 0.00001 0.00000 0.00006 0.00006 -1.05253 D15 1.03960 -0.00013 0.00000 -0.00097 -0.00096 1.03864 D16 -1.03987 0.00013 -0.00001 0.00118 0.00117 -1.03870 D17 1.05232 -0.00001 0.00000 0.00005 0.00005 1.05237 D18 -3.13867 -0.00015 0.00001 -0.00098 -0.00097 -3.13965 D19 3.11030 0.00027 -0.00002 0.00378 0.00375 3.11404 D20 1.02302 0.00008 -0.00001 -0.00124 -0.00125 1.02177 D21 -1.06422 -0.00012 -0.00001 -0.00636 -0.00636 -1.07058 D22 1.06414 0.00012 0.00001 0.00630 0.00629 1.07043 D23 -1.02314 -0.00007 0.00001 0.00128 0.00129 -1.02184 D24 -3.11038 -0.00027 0.00002 -0.00385 -0.00381 -3.11419 D25 -1.05433 0.00019 -0.00001 0.00500 0.00498 -1.04935 D26 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D27 1.05434 -0.00020 0.00001 -0.00514 -0.00512 1.04922 D28 -1.10706 0.00029 0.00001 0.00178 0.00179 -1.10527 D29 1.10750 -0.00029 -0.00001 -0.00180 -0.00180 1.10570 D30 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D31 1.09671 -0.00039 0.00003 -0.02317 -0.02314 1.07357 D32 -3.08853 -0.00014 0.00002 -0.01732 -0.01730 -3.10583 D33 -1.01580 0.00035 0.00001 -0.01087 -0.01086 -1.02667 D34 -3.09373 -0.00043 0.00003 -0.02379 -0.02376 -3.11749 D35 -0.99579 -0.00018 0.00002 -0.01794 -0.01792 -1.01370 D36 1.07694 0.00031 0.00002 -0.01149 -0.01148 1.06546 D37 -1.00767 -0.00032 0.00003 -0.02261 -0.02258 -1.03025 D38 1.09027 -0.00007 0.00001 -0.01675 -0.01674 1.07353 D39 -3.12019 0.00042 0.00001 -0.01031 -0.01030 -3.13049 Item Value Threshold Converged? Maximum Force 0.002831 0.000015 NO RMS Force 0.000490 0.000010 NO Maximum Displacement 0.033112 0.000060 NO RMS Displacement 0.010152 0.000040 NO Predicted change in Energy=-6.522821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200467 0.434087 1.242294 2 1 0 1.289727 0.408064 1.231934 3 1 0 -0.150149 1.466372 1.215727 4 1 0 -0.192343 -0.074399 2.119799 5 6 0 0.182885 0.433853 -1.228337 6 1 0 1.272660 0.431509 -1.224334 7 1 0 -0.184283 -0.089009 -2.111968 8 1 0 -0.184253 1.460542 -1.217425 9 6 0 -1.824095 -0.275082 0.000045 10 1 0 -2.131641 -0.777299 -0.926356 11 1 0 -2.131390 0.778381 -0.028178 12 6 0 0.200317 -1.705797 0.007004 13 1 0 -0.192070 -2.211248 0.886448 14 1 0 -0.150787 -2.199104 -0.899975 15 1 0 1.289596 -1.683932 0.023824 16 7 0 -0.304281 -0.279509 0.007420 17 8 0 -2.216760 -0.939780 1.151411 18 1 0 -3.182672 -0.973635 1.209919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089621 0.000000 3 H 1.090527 1.787043 0.000000 4 H 1.087600 1.793769 1.786925 0.000000 5 C 2.470693 2.697907 2.674034 3.407218 0.000000 6 H 2.689584 2.456440 3.008194 3.685839 1.089785 7 H 3.416538 3.688017 3.673409 4.231800 1.090413 8 H 2.692923 3.046259 2.433398 3.673306 1.090413 9 C 2.478901 3.417620 2.704189 2.682582 2.457535 10 H 3.407231 4.215337 3.680882 3.678860 2.629660 11 H 2.677722 3.664569 2.438432 3.016777 2.629629 12 C 2.470839 2.675010 3.412696 2.698063 2.470723 13 H 2.697871 3.029172 3.692570 2.467241 3.407267 14 H 3.412681 3.662983 4.232246 3.692578 2.674251 15 H 2.675234 2.415777 3.663048 3.029828 2.697727 16 N 1.512912 2.124395 2.128817 2.125264 1.507750 17 O 2.781862 3.757475 3.172473 2.405187 3.648063 18 H 3.664472 4.681018 3.892282 3.252472 4.387834 6 7 8 9 10 6 H 0.000000 7 H 1.783680 0.000000 8 H 1.783691 1.789222 0.000000 9 C 3.404154 2.680337 2.680243 0.000000 10 H 3.624814 2.381517 2.980768 1.097737 0.000000 11 H 3.624730 2.980902 2.381385 1.097730 1.796348 12 C 2.689645 2.692947 3.416552 2.478959 2.677928 13 H 3.685784 3.673481 4.231830 2.682900 3.017351 14 H 3.008576 2.433628 3.673541 2.704044 2.438443 15 H 2.456273 3.045933 3.687906 3.417674 3.664654 16 N 2.123560 2.131313 2.131298 1.519838 2.111630 17 O 4.438541 3.937565 3.937514 1.386237 2.085848 18 H 5.267827 4.561561 4.561549 1.948719 2.388909 11 12 13 14 15 11 H 0.000000 12 C 3.407233 0.000000 13 H 3.679047 1.087599 0.000000 14 H 3.680792 1.090522 1.786942 0.000000 15 H 4.215310 1.089628 1.793744 1.787040 0.000000 16 N 2.111570 1.512917 2.125300 2.128796 2.124410 17 O 2.085855 2.781854 2.405454 3.172117 3.757626 18 H 2.389066 3.664380 3.252694 3.891754 4.681082 16 17 18 16 N 0.000000 17 O 2.324274 0.000000 18 H 3.195771 0.968274 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): 4.5728988 2.7352199 2.7247720 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 285.9921873344 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=66348271. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393214880 A.U. after 9 cycles Convg = 0.7301D-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 6 -0.000322293 -0.000030358 -0.000434089 2 1 0.000075549 -0.000018652 0.000110607 3 1 0.000036944 0.000013136 0.000063176 4 1 0.000071399 0.000055688 0.000111263 5 6 -0.000313509 -0.000269876 0.000460082 6 1 0.000011676 -0.000071707 0.000125256 7 1 -0.000082158 -0.000046435 0.000012089 8 1 -0.000083119 0.000013532 0.000046411 9 6 -0.000363511 0.000257039 -0.000443553 10 1 0.000083670 0.000073351 0.000010568 11 1 0.000084545 -0.000046708 -0.000059594 12 6 -0.000319203 0.000391217 -0.000194307 13 1 0.000069516 -0.000122674 0.000006125 14 1 0.000037493 -0.000061795 0.000023008 15 1 0.000075244 -0.000082634 0.000072263 16 7 0.001011503 0.000175053 -0.000301997 17 8 -0.000875598 -0.000236830 0.000407931 18 1 0.000801852 0.000008654 -0.000015239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011503 RMS 0.000281974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000855799 RMS 0.000153627 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.13D-05 DEPred=-6.52D-05 R= 9.40D-01 SS= 1.41D+00 RLast= 7.96D-02 DXNew= 8.4853D-01 2.3890D-01 Trust test= 9.40D-01 RLast= 7.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00243 0.00258 0.01295 Eigenvalues --- 0.04771 0.04842 0.05152 0.05630 0.05766 Eigenvalues --- 0.05855 0.05891 0.05892 0.05918 0.05926 Eigenvalues --- 0.06341 0.10138 0.13357 0.14302 0.14551 Eigenvalues --- 0.15187 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16510 Eigenvalues --- 0.25188 0.29745 0.31395 0.31469 0.34086 Eigenvalues --- 0.34713 0.34785 0.34786 0.34787 0.34788 Eigenvalues --- 0.34790 0.34791 0.34791 0.34792 0.34912 Eigenvalues --- 0.35363 0.43476 0.55588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.59863022D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94449 0.05551 Iteration 1 RMS(Cart)= 0.00185608 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05909 0.00008 0.00002 0.00017 0.00019 2.05927 R2 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05527 0.00004 -0.00007 0.00023 0.00016 2.05543 R4 2.85899 -0.00016 0.00005 -0.00056 -0.00052 2.85847 R5 2.05940 0.00001 -0.00003 0.00009 0.00006 2.05946 R6 2.06058 0.00004 0.00001 0.00009 0.00010 2.06068 R7 2.06058 0.00004 0.00001 0.00009 0.00010 2.06068 R8 2.84924 -0.00086 -0.00003 -0.00250 -0.00253 2.84671 R9 2.07442 -0.00007 -0.00004 -0.00013 -0.00016 2.07426 R10 2.07441 -0.00007 -0.00004 -0.00013 -0.00016 2.07425 R11 2.87208 0.00027 -0.00047 0.00180 0.00133 2.87341 R12 2.61961 0.00046 0.00059 0.00002 0.00061 2.62022 R13 2.05526 0.00004 -0.00007 0.00023 0.00016 2.05543 R14 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R15 2.05910 0.00007 0.00002 0.00017 0.00018 2.05928 R16 2.85900 -0.00016 0.00004 -0.00057 -0.00053 2.85847 R17 1.82977 -0.00080 0.00010 -0.00157 -0.00147 1.82831 A1 1.92174 -0.00006 0.00000 -0.00029 -0.00029 1.92144 A2 1.93645 -0.00014 0.00003 -0.00111 -0.00108 1.93536 A3 1.89072 0.00008 -0.00010 0.00061 0.00051 1.89123 A4 1.92420 -0.00010 -0.00001 -0.00045 -0.00046 1.92374 A5 1.89582 0.00008 -0.00001 0.00056 0.00055 1.89637 A6 1.89392 0.00016 0.00009 0.00076 0.00085 1.89477 A7 1.91629 0.00012 0.00009 0.00062 0.00071 1.91700 A8 1.91631 0.00013 0.00009 0.00062 0.00070 1.91702 A9 1.89555 -0.00017 -0.00014 -0.00067 -0.00081 1.89475 A10 1.92434 0.00006 0.00004 0.00015 0.00019 1.92452 A11 1.90552 -0.00007 -0.00004 -0.00037 -0.00040 1.90512 A12 1.90550 -0.00007 -0.00003 -0.00038 -0.00041 1.90509 A13 1.91657 -0.00001 0.00018 -0.00053 -0.00035 1.91622 A14 1.85764 -0.00004 -0.00007 -0.00034 -0.00042 1.85722 A15 1.98472 0.00008 -0.00003 0.00063 0.00060 1.98532 A16 1.85756 -0.00004 -0.00007 -0.00036 -0.00043 1.85713 A17 1.98474 0.00008 -0.00004 0.00065 0.00061 1.98535 A18 1.85233 -0.00010 0.00001 -0.00016 -0.00015 1.85217 A19 1.92424 -0.00010 -0.00001 -0.00047 -0.00047 1.92377 A20 1.93640 -0.00014 0.00003 -0.00109 -0.00106 1.93533 A21 1.89397 0.00016 0.00009 0.00074 0.00083 1.89480 A22 1.92173 -0.00006 0.00000 -0.00028 -0.00028 1.92145 A23 1.89579 0.00008 -0.00002 0.00058 0.00057 1.89636 A24 1.89072 0.00008 -0.00009 0.00058 0.00048 1.89121 A25 1.91561 0.00001 -0.00022 0.00048 0.00026 1.91587 A26 1.91368 0.00000 0.00033 -0.00068 -0.00035 1.91333 A27 1.91093 0.00006 0.00012 0.00111 0.00123 1.91216 A28 1.89415 -0.00007 -0.00034 -0.00073 -0.00107 1.89308 A29 1.91564 0.00001 -0.00022 0.00046 0.00024 1.91588 A30 1.91375 0.00000 0.00032 -0.00067 -0.00034 1.91341 A31 1.92786 0.00007 -0.00057 0.00158 0.00102 1.92887 D1 -1.07400 -0.00007 -0.00092 -0.00335 -0.00427 -1.07827 D2 3.13008 0.00002 -0.00057 -0.00234 -0.00291 3.12717 D3 1.02980 -0.00002 -0.00125 -0.00179 -0.00304 1.02676 D4 1.01326 -0.00006 -0.00099 -0.00303 -0.00402 1.00924 D5 -1.06585 0.00003 -0.00063 -0.00202 -0.00265 -1.06850 D6 3.11706 -0.00001 -0.00131 -0.00147 -0.00278 3.11428 D7 3.10533 -0.00004 -0.00095 -0.00281 -0.00376 3.10157 D8 1.02622 0.00005 -0.00059 -0.00180 -0.00239 1.02383 D9 -1.07405 0.00001 -0.00127 -0.00125 -0.00252 -1.07658 D10 1.05045 0.00004 -0.00006 0.00096 0.00090 1.05135 D11 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14150 D12 -1.05050 -0.00004 0.00005 -0.00099 -0.00094 -1.05144 D13 3.13958 0.00005 -0.00007 0.00111 0.00104 3.14062 D14 -1.05253 0.00001 0.00000 0.00012 0.00012 -1.05241 D15 1.03864 -0.00004 0.00005 -0.00085 -0.00080 1.03784 D16 -1.03870 0.00004 -0.00006 0.00083 0.00077 -1.03793 D17 1.05237 -0.00001 0.00000 -0.00015 -0.00015 1.05222 D18 -3.13965 -0.00005 0.00005 -0.00112 -0.00107 -3.14072 D19 3.11404 -0.00006 -0.00021 -0.00073 -0.00094 3.11311 D20 1.02177 -0.00003 0.00007 -0.00047 -0.00040 1.02137 D21 -1.07058 0.00001 0.00035 -0.00020 0.00015 -1.07043 D22 1.07043 -0.00001 -0.00035 0.00022 -0.00013 1.07030 D23 -1.02184 0.00002 -0.00007 0.00048 0.00041 -1.02144 D24 -3.11419 0.00006 0.00021 0.00075 0.00096 -3.11323 D25 -1.04935 -0.00004 -0.00028 -0.00026 -0.00054 -1.04988 D26 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D27 1.04922 0.00004 0.00028 0.00027 0.00055 1.04977 D28 -1.10527 -0.00007 -0.00010 -0.00020 -0.00030 -1.10557 D29 1.10570 0.00007 0.00010 0.00017 0.00027 1.10597 D30 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14143 D31 1.07357 -0.00001 0.00128 0.00133 0.00261 1.07619 D32 -3.10583 0.00004 0.00096 0.00290 0.00386 -3.10197 D33 -1.02667 -0.00005 0.00060 0.00189 0.00249 -1.02418 D34 -3.11749 0.00001 0.00132 0.00154 0.00286 -3.11463 D35 -1.01370 0.00006 0.00099 0.00311 0.00411 -1.00960 D36 1.06546 -0.00003 0.00064 0.00210 0.00274 1.06820 D37 -1.03025 0.00002 0.00125 0.00188 0.00313 -1.02712 D38 1.07353 0.00007 0.00093 0.00345 0.00438 1.07791 D39 -3.13049 -0.00002 0.00057 0.00243 0.00301 -3.12748 Item Value Threshold Converged? Maximum Force 0.000856 0.000015 NO RMS Force 0.000154 0.000010 NO Maximum Displacement 0.005821 0.000060 NO RMS Displacement 0.001856 0.000040 NO Predicted change in Energy=-3.679974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200631 0.434711 1.241829 2 1 0 1.289957 0.406508 1.233887 3 1 0 -0.147563 1.467773 1.213747 4 1 0 -0.194018 -0.071319 2.120037 5 6 0 0.181843 0.433471 -1.227702 6 1 0 1.271653 0.431241 -1.223866 7 1 0 -0.186149 -0.089824 -2.110798 8 1 0 -0.186142 1.459908 -1.216162 9 6 0 -1.823993 -0.274990 -0.000103 10 1 0 -2.131035 -0.776850 -0.926764 11 1 0 -2.130759 0.778524 -0.028779 12 6 0 0.200481 -1.705707 0.006216 13 1 0 -0.193829 -2.213017 0.883835 14 1 0 -0.148123 -2.198073 -0.902232 15 1 0 1.289823 -1.684816 0.026230 16 7 0 -0.303477 -0.279489 0.007380 17 8 0 -2.216654 -0.939851 1.151559 18 1 0 -3.181717 -0.974187 1.210940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089720 0.000000 3 H 1.090525 1.786939 0.000000 4 H 1.087687 1.793255 1.786708 0.000000 5 C 2.469603 2.699641 2.671884 3.406383 0.000000 6 H 2.688261 2.457945 3.005084 3.685437 1.089819 7 H 3.415383 3.689464 3.671539 4.230883 1.090465 8 H 2.691160 3.048156 2.430228 3.670823 1.090467 9 C 2.478946 3.418165 2.705749 2.682032 2.456073 10 H 3.406955 4.215677 3.681614 3.678696 2.627708 11 H 2.677318 3.665245 2.439673 3.015064 2.627662 12 C 2.471463 2.674992 3.413245 2.700943 2.469612 13 H 2.700781 3.030852 3.695835 2.472866 3.406408 14 H 3.413236 3.662639 4.232706 3.695850 2.672047 15 H 2.675148 2.414968 3.662663 3.031367 2.699464 16 N 1.512637 2.124604 2.128980 2.125709 1.506412 17 O 2.782236 3.757097 3.175163 2.404861 3.646874 18 H 3.664181 4.680033 3.894775 3.250842 4.386572 6 7 8 9 10 6 H 0.000000 7 H 1.784193 0.000000 8 H 1.784203 1.789425 0.000000 9 C 3.402849 2.678032 2.677915 0.000000 10 H 3.622987 2.378345 2.978162 1.097651 0.000000 11 H 3.622878 2.978312 2.378171 1.097643 1.795986 12 C 2.688318 2.691154 3.415377 2.479008 2.677534 13 H 3.685395 3.670944 4.230888 2.682299 3.015561 14 H 3.005412 2.430389 3.671624 2.705666 2.439758 15 H 2.457797 3.047848 3.689350 3.418209 3.665360 16 N 2.121824 2.129886 2.129865 1.520541 2.111862 17 O 4.437434 3.935540 3.935470 1.386560 2.086463 18 H 5.266499 4.559547 4.559507 1.949081 2.390115 11 12 13 14 15 11 H 0.000000 12 C 3.406950 0.000000 13 H 3.678842 1.087684 0.000000 14 H 3.681562 1.090517 1.786714 0.000000 15 H 4.215620 1.089726 1.793238 1.786942 0.000000 16 N 2.111791 1.512637 2.125729 2.128966 2.124595 17 O 2.086478 2.782245 2.405088 3.174903 3.757223 18 H 2.390274 3.664116 3.251027 3.894367 4.680086 16 17 18 16 N 0.000000 17 O 2.324967 0.000000 18 H 3.196158 0.967497 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): 4.5724411 2.7355814 2.7259151 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 286.0139441962 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=66348271. SCF Done: E(RB3LYP) = -289.393218796 A.U. after 7 cycles Convg = 0.9148D-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 6 -0.000119655 -0.000074565 -0.000139514 2 1 0.000030625 -0.000008653 0.000021290 3 1 -0.000000236 -0.000002170 -0.000002951 4 1 0.000026768 0.000000434 0.000008045 5 6 -0.000067220 -0.000088593 0.000153592 6 1 -0.000002259 0.000019694 -0.000033574 7 1 0.000016649 0.000033057 -0.000027255 8 1 0.000016711 0.000007306 -0.000042985 9 6 -0.000214974 0.000084571 -0.000146522 10 1 0.000034245 -0.000016839 0.000033509 11 1 0.000033450 -0.000021475 0.000030862 12 6 -0.000116423 0.000158733 -0.000004299 13 1 0.000026967 -0.000007444 0.000004195 14 1 -0.000000052 0.000003892 0.000001092 15 1 0.000030652 -0.000013627 0.000018856 16 7 0.000258871 -0.000035453 0.000059455 17 8 0.000010865 -0.000065591 0.000112917 18 1 0.000035017 0.000026723 -0.000046713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258871 RMS 0.000074223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153354 RMS 0.000034173 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= -3.92D-06 DEPred=-3.68D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.4883D-02 Trust test= 1.06D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00243 0.00261 0.01295 Eigenvalues --- 0.04739 0.04855 0.05152 0.05631 0.05766 Eigenvalues --- 0.05845 0.05861 0.05885 0.05912 0.05926 Eigenvalues --- 0.06433 0.09962 0.13355 0.14302 0.14554 Eigenvalues --- 0.15228 0.15710 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.16146 0.17401 Eigenvalues --- 0.23710 0.29015 0.30839 0.31395 0.34029 Eigenvalues --- 0.34682 0.34783 0.34785 0.34788 0.34788 Eigenvalues --- 0.34790 0.34791 0.34791 0.34805 0.34890 Eigenvalues --- 0.35448 0.43277 0.55728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.18884119D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07312 -0.06845 -0.00467 Iteration 1 RMS(Cart)= 0.00017510 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05927 0.00003 0.00001 0.00009 0.00011 2.05938 R2 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06079 R3 2.05543 0.00000 0.00002 -0.00002 0.00000 2.05543 R4 2.85847 -0.00015 -0.00004 -0.00051 -0.00055 2.85792 R5 2.05946 0.00000 0.00001 -0.00001 0.00000 2.05946 R6 2.06068 0.00000 0.00001 0.00000 0.00001 2.06069 R7 2.06068 0.00000 0.00001 0.00000 0.00001 2.06069 R8 2.84671 -0.00007 -0.00018 -0.00020 -0.00038 2.84633 R9 2.07426 -0.00003 -0.00001 -0.00009 -0.00010 2.07416 R10 2.07425 -0.00003 -0.00001 -0.00009 -0.00010 2.07414 R11 2.87341 0.00010 0.00014 0.00037 0.00051 2.87392 R12 2.62022 0.00006 -0.00001 0.00019 0.00019 2.62041 R13 2.05543 0.00000 0.00002 -0.00002 0.00000 2.05543 R14 2.06078 0.00000 0.00000 -0.00001 -0.00001 2.06077 R15 2.05928 0.00003 0.00001 0.00009 0.00010 2.05939 R16 2.85847 -0.00015 -0.00004 -0.00051 -0.00055 2.85792 R17 1.82831 -0.00004 -0.00012 -0.00005 -0.00017 1.82814 A1 1.92144 0.00000 -0.00002 0.00002 0.00000 1.92144 A2 1.93536 -0.00003 -0.00008 -0.00026 -0.00034 1.93502 A3 1.89123 0.00002 0.00005 0.00006 0.00011 1.89133 A4 1.92374 0.00000 -0.00003 0.00006 0.00002 1.92377 A5 1.89637 -0.00001 0.00004 -0.00001 0.00003 1.89640 A6 1.89477 0.00002 0.00005 0.00014 0.00019 1.89496 A7 1.91700 -0.00004 0.00004 -0.00028 -0.00023 1.91676 A8 1.91702 -0.00004 0.00004 -0.00028 -0.00024 1.91678 A9 1.89475 0.00004 -0.00005 0.00029 0.00025 1.89499 A10 1.92452 -0.00005 0.00001 -0.00036 -0.00035 1.92418 A11 1.90512 0.00005 -0.00003 0.00032 0.00029 1.90541 A12 1.90509 0.00005 -0.00003 0.00033 0.00030 1.90538 A13 1.91622 0.00003 -0.00004 0.00043 0.00039 1.91662 A14 1.85722 -0.00001 -0.00002 -0.00013 -0.00015 1.85707 A15 1.98532 0.00001 0.00005 -0.00003 0.00002 1.98534 A16 1.85713 -0.00001 -0.00003 -0.00013 -0.00015 1.85698 A17 1.98535 0.00001 0.00005 -0.00003 0.00002 1.98536 A18 1.85217 -0.00004 -0.00001 -0.00016 -0.00018 1.85200 A19 1.92377 0.00000 -0.00003 0.00005 0.00002 1.92378 A20 1.93533 -0.00003 -0.00008 -0.00026 -0.00034 1.93500 A21 1.89480 0.00002 0.00005 0.00014 0.00019 1.89499 A22 1.92145 0.00000 -0.00002 0.00002 0.00000 1.92145 A23 1.89636 -0.00001 0.00004 -0.00002 0.00002 1.89638 A24 1.89121 0.00002 0.00004 0.00007 0.00011 1.89132 A25 1.91587 0.00001 0.00004 0.00007 0.00011 1.91598 A26 1.91333 0.00000 -0.00005 -0.00003 -0.00008 1.91325 A27 1.91216 -0.00001 0.00008 -0.00005 0.00003 1.91219 A28 1.89308 -0.00001 -0.00005 -0.00004 -0.00009 1.89298 A29 1.91588 0.00001 0.00004 0.00007 0.00011 1.91599 A30 1.91341 0.00000 -0.00005 -0.00002 -0.00008 1.91333 A31 1.92887 -0.00009 0.00012 -0.00060 -0.00048 1.92839 D1 -1.07827 -0.00001 -0.00024 0.00017 -0.00006 -1.07833 D2 3.12717 -0.00001 -0.00016 0.00020 0.00004 3.12721 D3 1.02676 0.00000 -0.00012 0.00028 0.00016 1.02693 D4 1.00924 -0.00001 -0.00021 0.00023 0.00002 1.00926 D5 -1.06850 0.00000 -0.00014 0.00026 0.00011 -1.06839 D6 3.11428 0.00000 -0.00009 0.00033 0.00024 3.11452 D7 3.10157 0.00000 -0.00020 0.00037 0.00018 3.10175 D8 1.02383 0.00001 -0.00013 0.00040 0.00027 1.02410 D9 -1.07658 0.00001 -0.00008 0.00048 0.00040 -1.07618 D10 1.05135 0.00000 0.00007 0.00004 0.00011 1.05146 D11 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D12 -1.05144 0.00000 -0.00007 0.00001 -0.00006 -1.05150 D13 3.14062 0.00000 0.00008 0.00006 0.00014 3.14077 D14 -1.05241 0.00000 0.00001 0.00004 0.00005 -1.05235 D15 1.03784 0.00000 -0.00006 0.00003 -0.00003 1.03781 D16 -1.03793 0.00000 0.00006 0.00002 0.00008 -1.03785 D17 1.05222 0.00000 -0.00001 0.00000 -0.00001 1.05221 D18 -3.14072 0.00000 -0.00008 -0.00001 -0.00009 -3.14081 D19 3.11311 0.00002 -0.00005 0.00024 0.00019 3.11329 D20 1.02137 0.00001 -0.00004 0.00019 0.00016 1.02152 D21 -1.07043 0.00001 -0.00002 0.00014 0.00012 -1.07030 D22 1.07030 -0.00001 0.00002 -0.00014 -0.00012 1.07019 D23 -1.02144 -0.00001 0.00004 -0.00018 -0.00015 -1.02158 D24 -3.11323 -0.00002 0.00005 -0.00023 -0.00018 -3.11341 D25 -1.04988 0.00000 -0.00002 0.00005 0.00004 -1.04985 D26 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D27 1.04977 0.00000 0.00002 -0.00004 -0.00003 1.04974 D28 -1.10557 -0.00003 -0.00001 -0.00029 -0.00030 -1.10587 D29 1.10597 0.00003 0.00001 0.00027 0.00028 1.10625 D30 -3.14143 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D31 1.07619 -0.00001 0.00008 -0.00049 -0.00041 1.07578 D32 -3.10197 0.00000 0.00020 -0.00038 -0.00018 -3.10215 D33 -1.02418 -0.00001 0.00013 -0.00041 -0.00028 -1.02445 D34 -3.11463 0.00000 0.00010 -0.00036 -0.00026 -3.11488 D35 -1.00960 0.00000 0.00022 -0.00025 -0.00003 -1.00963 D36 1.06820 0.00000 0.00015 -0.00028 -0.00013 1.06807 D37 -1.02712 0.00000 0.00012 -0.00030 -0.00018 -1.02730 D38 1.07791 0.00001 0.00024 -0.00020 0.00005 1.07795 D39 -3.12748 0.00000 0.00017 -0.00022 -0.00005 -3.12753 Item Value Threshold Converged? Maximum Force 0.000153 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.000447 0.000060 NO RMS Displacement 0.000175 0.000040 NO Predicted change in Energy=-2.485207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200527 0.434542 1.241671 2 1 0 1.289914 0.406457 1.233918 3 1 0 -0.147772 1.467567 1.213671 4 1 0 -0.193873 -0.071555 2.119951 5 6 0 0.181830 0.433387 -1.227554 6 1 0 1.271640 0.431305 -1.224017 7 1 0 -0.186092 -0.089677 -2.110821 8 1 0 -0.186049 1.459869 -1.216282 9 6 0 -1.824126 -0.274972 -0.000143 10 1 0 -2.130971 -0.776969 -0.926730 11 1 0 -2.130700 0.778546 -0.028672 12 6 0 0.200390 -1.705484 0.006283 13 1 0 -0.193664 -2.212826 0.883997 14 1 0 -0.148330 -2.197903 -0.902088 15 1 0 1.289792 -1.684811 0.026279 16 7 0 -0.303341 -0.279495 0.007388 17 8 0 -2.216626 -0.939903 1.151653 18 1 0 -3.181623 -0.974064 1.210750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089776 0.000000 3 H 1.090522 1.786982 0.000000 4 H 1.087686 1.793090 1.786719 0.000000 5 C 2.469296 2.699522 2.671656 3.406157 0.000000 6 H 2.688291 2.458128 3.005145 3.685474 1.089818 7 H 3.415184 3.689447 3.671339 4.230818 1.090469 8 H 2.691147 3.048217 2.430267 3.670936 1.090471 9 C 2.478857 3.418259 2.705541 2.682145 2.456048 10 H 3.406700 4.215608 3.681350 3.678617 2.627643 11 H 2.677074 3.665130 2.439296 3.015054 2.627593 12 C 2.471011 2.674780 3.412808 2.700510 2.469305 13 H 2.700347 3.030527 3.695414 2.472372 3.406184 14 H 3.412795 3.662480 4.232270 3.695422 2.671820 15 H 2.674945 2.414911 3.662510 3.031059 2.699341 16 N 1.512345 2.124469 2.128744 2.125593 1.506212 17 O 2.782055 3.757030 3.174888 2.404820 3.646799 18 H 3.663887 4.679852 3.894332 3.250818 4.386236 6 7 8 9 10 6 H 0.000000 7 H 1.784048 0.000000 8 H 1.784058 1.789216 0.000000 9 C 3.403008 2.678143 2.678053 0.000000 10 H 3.622992 2.378444 2.978256 1.097597 0.000000 11 H 3.622891 2.978365 2.378295 1.097589 1.796145 12 C 2.688323 2.691158 3.415181 2.478925 2.677292 13 H 3.685413 3.671070 4.230831 2.682423 3.015556 14 H 3.005443 2.430449 3.671436 2.705451 2.439370 15 H 2.457949 3.047930 3.689319 3.418308 3.665245 16 N 2.121829 2.129926 2.129910 1.520811 2.111939 17 O 4.437570 3.935695 3.935641 1.386659 2.086519 18 H 5.266375 4.559406 4.559384 1.948792 2.389883 11 12 13 14 15 11 H 0.000000 12 C 3.406700 0.000000 13 H 3.678774 1.087684 0.000000 14 H 3.681290 1.090513 1.786723 0.000000 15 H 4.215555 1.089782 1.793076 1.786987 0.000000 16 N 2.111869 1.512345 2.125616 2.128723 2.124462 17 O 2.086532 2.782077 2.405068 3.174629 3.757170 18 H 2.390031 3.663841 3.251031 3.893936 4.679924 16 17 18 16 N 0.000000 17 O 2.325111 0.000000 18 H 3.196094 0.967408 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): 4.5733038 2.7358419 2.7259883 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 286.0256186434 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=66348271. SCF Done: E(RB3LYP) = -289.393219088 A.U. after 6 cycles Convg = 0.4096D-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 6 -0.000023413 -0.000009436 -0.000033404 2 1 0.000000386 0.000003777 0.000005217 3 1 0.000005741 0.000002407 0.000007478 4 1 0.000003448 0.000001586 0.000001565 5 6 -0.000016617 -0.000015605 0.000027041 6 1 0.000004077 0.000005910 -0.000009789 7 1 0.000004404 0.000003572 -0.000008949 8 1 0.000004025 0.000005571 -0.000007931 9 6 -0.000065525 0.000022928 -0.000040099 10 1 0.000009197 -0.000012303 0.000012052 11 1 0.000008683 -0.000005018 0.000015887 12 6 -0.000022860 0.000034066 -0.000008018 13 1 0.000003896 -0.000001887 -0.000000010 14 1 0.000006605 -0.000007938 0.000002017 15 1 0.000000787 -0.000005755 0.000000150 16 7 0.000066277 -0.000018253 0.000032396 17 8 0.000074605 -0.000005847 0.000008697 18 1 -0.000063715 0.000002227 -0.000004300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074605 RMS 0.000022825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063201 RMS 0.000010033 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= -2.92D-07 DEPred=-2.49D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.89D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00243 0.00261 0.01295 Eigenvalues --- 0.04601 0.04855 0.05153 0.05634 0.05732 Eigenvalues --- 0.05785 0.05858 0.05884 0.05911 0.05930 Eigenvalues --- 0.06276 0.09572 0.13354 0.13930 0.14302 Eigenvalues --- 0.14589 0.15627 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16064 0.16363 0.17290 Eigenvalues --- 0.22719 0.29490 0.30518 0.31395 0.34042 Eigenvalues --- 0.34675 0.34783 0.34785 0.34788 0.34788 Eigenvalues --- 0.34790 0.34791 0.34791 0.34849 0.34962 Eigenvalues --- 0.35498 0.43319 0.59276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.83374437D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22473 -0.23399 0.00894 0.00032 Iteration 1 RMS(Cart)= 0.00005385 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05938 0.00000 0.00002 -0.00001 0.00001 2.05939 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.85792 -0.00002 -0.00012 0.00000 -0.00012 2.85780 R5 2.05946 0.00000 0.00000 0.00002 0.00002 2.05947 R6 2.06069 0.00000 0.00000 0.00002 0.00002 2.06070 R7 2.06069 0.00000 0.00000 0.00001 0.00002 2.06071 R8 2.84633 0.00000 -0.00006 -0.00001 -0.00007 2.84625 R9 2.07416 -0.00001 -0.00002 -0.00001 -0.00003 2.07412 R10 2.07414 -0.00001 -0.00002 -0.00001 -0.00003 2.07411 R11 2.87392 0.00004 0.00010 0.00012 0.00021 2.87413 R12 2.62041 0.00000 0.00004 -0.00002 0.00002 2.62043 R13 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05939 0.00000 0.00002 -0.00001 0.00001 2.05940 R16 2.85792 -0.00002 -0.00012 0.00000 -0.00012 2.85780 R17 1.82814 0.00006 -0.00002 0.00013 0.00010 1.82824 A1 1.92144 -0.00001 0.00000 -0.00007 -0.00007 1.92137 A2 1.93502 -0.00001 -0.00007 -0.00003 -0.00010 1.93492 A3 1.89133 0.00001 0.00002 0.00003 0.00005 1.89138 A4 1.92377 -0.00001 0.00001 -0.00004 -0.00003 1.92373 A5 1.89640 0.00001 0.00000 0.00012 0.00012 1.89652 A6 1.89496 0.00000 0.00004 0.00000 0.00004 1.89500 A7 1.91676 -0.00001 -0.00006 -0.00003 -0.00009 1.91667 A8 1.91678 -0.00001 -0.00006 -0.00003 -0.00009 1.91669 A9 1.89499 0.00001 0.00006 0.00004 0.00010 1.89509 A10 1.92418 -0.00001 -0.00008 0.00000 -0.00008 1.92410 A11 1.90541 0.00001 0.00007 0.00002 0.00008 1.90549 A12 1.90538 0.00001 0.00007 0.00001 0.00008 1.90547 A13 1.91662 0.00001 0.00009 0.00014 0.00023 1.91685 A14 1.85707 0.00000 -0.00003 -0.00002 -0.00005 1.85702 A15 1.98534 0.00000 0.00000 -0.00004 -0.00004 1.98530 A16 1.85698 0.00000 -0.00003 -0.00002 -0.00005 1.85693 A17 1.98536 0.00000 0.00000 -0.00003 -0.00004 1.98533 A18 1.85200 -0.00001 -0.00004 -0.00004 -0.00008 1.85192 A19 1.92378 -0.00001 0.00001 -0.00004 -0.00003 1.92375 A20 1.93500 -0.00001 -0.00007 -0.00003 -0.00010 1.93490 A21 1.89499 0.00000 0.00004 0.00000 0.00004 1.89503 A22 1.92145 -0.00001 0.00000 -0.00007 -0.00007 1.92138 A23 1.89638 0.00001 0.00000 0.00012 0.00012 1.89650 A24 1.89132 0.00001 0.00002 0.00003 0.00005 1.89137 A25 1.91598 0.00000 0.00002 0.00000 0.00002 1.91600 A26 1.91325 0.00000 -0.00001 -0.00002 -0.00003 1.91322 A27 1.91219 0.00000 0.00000 0.00009 0.00008 1.91228 A28 1.89298 0.00000 -0.00001 -0.00006 -0.00007 1.89291 A29 1.91599 0.00000 0.00002 0.00000 0.00002 1.91601 A30 1.91333 0.00000 -0.00001 -0.00002 -0.00003 1.91330 A31 1.92839 -0.00002 -0.00012 0.00000 -0.00012 1.92828 D1 -1.07833 0.00000 0.00002 -0.00008 -0.00006 -1.07839 D2 3.12721 0.00000 0.00003 0.00000 0.00003 3.12724 D3 1.02693 0.00000 0.00006 -0.00002 0.00004 1.02696 D4 1.00926 0.00000 0.00004 -0.00008 -0.00004 1.00921 D5 -1.06839 0.00000 0.00005 0.00000 0.00005 -1.06834 D6 3.11452 0.00000 0.00007 -0.00002 0.00005 3.11457 D7 3.10175 0.00000 0.00007 -0.00006 0.00001 3.10176 D8 1.02410 0.00000 0.00008 0.00002 0.00010 1.02420 D9 -1.07618 0.00000 0.00011 0.00000 0.00011 -1.07607 D10 1.05146 0.00000 0.00002 0.00004 0.00006 1.05152 D11 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14152 D12 -1.05150 0.00000 0.00000 -0.00007 -0.00007 -1.05157 D13 3.14077 0.00000 0.00002 0.00004 0.00006 3.14083 D14 -1.05235 0.00000 0.00001 -0.00002 0.00000 -1.05236 D15 1.03781 0.00000 0.00000 -0.00007 -0.00007 1.03774 D16 -1.03785 0.00000 0.00001 0.00005 0.00006 -1.03779 D17 1.05221 0.00000 0.00000 0.00000 0.00000 1.05221 D18 -3.14081 0.00000 -0.00001 -0.00006 -0.00007 -3.14088 D19 3.11329 0.00000 0.00005 0.00001 0.00006 3.11336 D20 1.02152 0.00001 0.00004 0.00005 0.00009 1.02162 D21 -1.07030 0.00001 0.00003 0.00010 0.00013 -1.07018 D22 1.07019 -0.00001 -0.00003 -0.00013 -0.00016 1.07003 D23 -1.02158 -0.00001 -0.00004 -0.00009 -0.00012 -1.02171 D24 -3.11341 0.00000 -0.00005 -0.00004 -0.00009 -3.11350 D25 -1.04985 0.00000 0.00001 -0.00006 -0.00005 -1.04990 D26 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D27 1.04974 0.00000 -0.00001 0.00003 0.00002 1.04976 D28 -1.10587 -0.00001 -0.00007 -0.00008 -0.00014 -1.10601 D29 1.10625 0.00001 0.00006 0.00005 0.00011 1.10637 D30 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D31 1.07578 0.00000 -0.00011 0.00002 -0.00009 1.07569 D32 -3.10215 0.00000 -0.00007 0.00007 0.00000 -3.10215 D33 -1.02445 0.00000 -0.00008 -0.00001 -0.00009 -1.02454 D34 -3.11488 0.00000 -0.00008 0.00004 -0.00004 -3.11492 D35 -1.00963 0.00000 -0.00004 0.00010 0.00006 -1.00957 D36 1.06807 0.00000 -0.00005 0.00002 -0.00004 1.06803 D37 -1.02730 0.00000 -0.00006 0.00004 -0.00002 -1.02732 D38 1.07795 0.00000 -0.00002 0.00010 0.00007 1.07802 D39 -3.12753 0.00000 -0.00004 0.00002 -0.00002 -3.12755 Item Value Threshold Converged? Maximum Force 0.000063 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000185 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-2.339806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200504 0.434545 1.241639 2 1 0 1.289899 0.406515 1.233972 3 1 0 -0.147770 1.467581 1.213726 4 1 0 -0.193838 -0.071556 2.119942 5 6 0 0.181824 0.433366 -1.227522 6 1 0 1.271643 0.431360 -1.224111 7 1 0 -0.186074 -0.089653 -2.110836 8 1 0 -0.186035 1.459865 -1.216321 9 6 0 -1.824179 -0.274957 -0.000165 10 1 0 -2.130951 -0.777038 -0.926710 11 1 0 -2.130681 0.778566 -0.028574 12 6 0 0.200361 -1.705456 0.006270 13 1 0 -0.193647 -2.212817 0.883994 14 1 0 -0.148326 -2.197955 -0.902071 15 1 0 1.289770 -1.684890 0.026274 16 7 0 -0.303280 -0.279504 0.007406 17 8 0 -2.216618 -0.939919 1.151646 18 1 0 -3.181674 -0.974039 1.210694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089782 0.000000 3 H 1.090521 1.786942 0.000000 4 H 1.087686 1.793033 1.786699 0.000000 5 C 2.469231 2.699537 2.671689 3.406110 0.000000 6 H 2.688358 2.458276 3.005252 3.685546 1.089826 7 H 3.415159 3.689501 3.671397 4.230824 1.090478 8 H 2.691144 3.048255 2.430360 3.670962 1.090480 9 C 2.478873 3.418329 2.705608 2.682208 2.456048 10 H 3.406664 4.215633 3.681411 3.678615 2.627640 11 H 2.676979 3.665080 2.439259 3.014995 2.627607 12 C 2.470980 2.674840 3.412816 2.700488 2.469240 13 H 2.700331 3.030559 3.695423 2.472360 3.406135 14 H 3.412804 3.662572 4.232345 3.695430 2.671847 15 H 2.674998 2.415058 3.662599 3.031070 2.699362 16 N 1.512281 2.124454 2.128778 2.125566 1.506173 17 O 2.782037 3.757036 3.174908 2.404848 3.646762 18 H 3.663905 4.679897 3.894366 3.250904 4.386206 6 7 8 9 10 6 H 0.000000 7 H 1.784005 0.000000 8 H 1.784015 1.789179 0.000000 9 C 3.403092 2.678181 2.678088 0.000000 10 H 3.623026 2.378486 2.978306 1.097579 0.000000 11 H 3.622937 2.978442 2.378352 1.097571 1.796261 12 C 2.688394 2.691150 3.415155 2.478937 2.677206 13 H 3.685492 3.671088 4.230835 2.682475 3.015503 14 H 3.005548 2.430530 3.671487 2.705519 2.439347 15 H 2.458110 3.047973 3.689380 3.418375 3.665203 16 N 2.121873 2.129960 2.129943 1.520924 2.111989 17 O 4.437634 3.935714 3.935669 1.386669 2.086488 18 H 5.266446 4.559421 4.559401 1.948766 2.389838 11 12 13 14 15 11 H 0.000000 12 C 3.406661 0.000000 13 H 3.678757 1.087684 0.000000 14 H 3.681359 1.090513 1.786702 0.000000 15 H 4.215580 1.089787 1.793019 1.786948 0.000000 16 N 2.111919 1.512281 2.125588 2.128758 2.124447 17 O 2.086503 2.782036 2.405061 3.174624 3.757154 18 H 2.389979 3.663846 3.251093 3.893962 4.679954 16 17 18 16 N 0.000000 17 O 2.325144 0.000000 18 H 3.196159 0.967463 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): 4.5733548 2.7358456 2.7260069 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 286.0258457442 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=66348271. SCF Done: E(RB3LYP) = -289.393219112 A.U. after 5 cycles Convg = 0.6763D-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 6 0.000003073 -0.000005403 0.000001682 2 1 -0.000000584 0.000001313 -0.000001510 3 1 -0.000001278 -0.000000012 -0.000002609 4 1 -0.000002129 -0.000000281 -0.000000068 5 6 0.000001811 0.000005235 -0.000009008 6 1 0.000000895 -0.000000085 0.000000555 7 1 0.000000605 -0.000001531 0.000001056 8 1 0.000000165 -0.000000278 0.000001479 9 6 -0.000008275 0.000001658 -0.000003682 10 1 0.000002400 -0.000001479 0.000000698 11 1 0.000001843 -0.000000634 0.000000977 12 6 0.000003718 0.000001175 0.000006123 13 1 -0.000001396 0.000000514 0.000000609 14 1 -0.000000328 0.000002165 -0.000000739 15 1 0.000000029 0.000001325 -0.000001253 16 7 0.000001674 -0.000001433 0.000002694 17 8 0.000009826 -0.000001496 0.000002022 18 1 -0.000012051 -0.000000751 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012051 RMS 0.000003338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012092 RMS 0.000002153 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= -2.39D-08 DEPred=-2.34D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.12D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00243 0.00243 0.00261 0.01295 Eigenvalues --- 0.04714 0.04856 0.05211 0.05635 0.05770 Eigenvalues --- 0.05807 0.05857 0.05883 0.05910 0.05932 Eigenvalues --- 0.06125 0.09255 0.13353 0.14301 0.14570 Eigenvalues --- 0.14781 0.15590 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16144 0.16616 0.17542 Eigenvalues --- 0.22125 0.29296 0.30025 0.31395 0.33890 Eigenvalues --- 0.34669 0.34783 0.34785 0.34788 0.34788 Eigenvalues --- 0.34790 0.34791 0.34791 0.34891 0.35035 Eigenvalues --- 0.35309 0.43350 0.54985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.52773170D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98376 0.03510 -0.02641 0.00716 0.00039 Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.85780 0.00000 0.00000 -0.00001 -0.00002 2.85778 R5 2.05947 0.00000 0.00000 0.00000 0.00000 2.05948 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R8 2.84625 0.00001 0.00001 0.00001 0.00002 2.84627 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R11 2.87413 0.00001 -0.00001 0.00003 0.00002 2.87415 R12 2.62043 0.00000 0.00000 0.00001 0.00001 2.62044 R13 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85778 R17 1.82824 0.00001 0.00001 0.00002 0.00002 1.82826 A1 1.92137 0.00000 0.00000 -0.00001 0.00000 1.92137 A2 1.93492 0.00000 0.00000 0.00002 0.00002 1.93494 A3 1.89138 0.00000 0.00000 0.00000 0.00000 1.89138 A4 1.92373 0.00000 0.00000 0.00000 0.00001 1.92374 A5 1.89652 0.00000 -0.00001 -0.00002 -0.00002 1.89650 A6 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A7 1.91667 0.00000 -0.00001 0.00001 0.00000 1.91668 A8 1.91669 0.00000 -0.00001 0.00001 0.00000 1.91669 A9 1.89509 0.00000 0.00001 -0.00001 0.00000 1.89508 A10 1.92410 0.00000 -0.00001 0.00002 0.00002 1.92411 A11 1.90549 0.00000 0.00001 -0.00001 -0.00001 1.90549 A12 1.90547 0.00000 0.00001 -0.00001 -0.00001 1.90546 A13 1.91685 0.00000 0.00001 0.00002 0.00003 1.91687 A14 1.85702 0.00000 0.00000 -0.00002 -0.00002 1.85700 A15 1.98530 0.00000 0.00000 0.00001 0.00000 1.98530 A16 1.85693 0.00000 0.00000 -0.00002 -0.00002 1.85692 A17 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A18 1.85192 0.00000 0.00000 0.00000 0.00000 1.85192 A19 1.92375 0.00000 0.00000 0.00000 0.00001 1.92376 A20 1.93490 0.00000 0.00000 0.00002 0.00002 1.93492 A21 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A22 1.92138 0.00000 0.00000 -0.00001 0.00000 1.92138 A23 1.89650 0.00000 -0.00001 -0.00002 -0.00002 1.89648 A24 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A25 1.91600 0.00000 0.00000 0.00001 0.00000 1.91601 A26 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A27 1.91228 0.00000 -0.00001 -0.00001 -0.00002 1.91226 A28 1.89291 0.00000 0.00001 0.00000 0.00001 1.89292 A29 1.91601 0.00000 0.00000 0.00001 0.00000 1.91602 A30 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.92828 0.00000 -0.00002 0.00002 0.00000 1.92828 D1 -1.07839 0.00000 0.00003 -0.00002 0.00001 -1.07838 D2 3.12724 0.00000 0.00002 -0.00002 -0.00001 3.12723 D3 1.02696 0.00000 0.00002 -0.00001 0.00000 1.02697 D4 1.00921 0.00000 0.00002 -0.00003 -0.00001 1.00921 D5 -1.06834 0.00000 0.00002 -0.00004 -0.00002 -1.06836 D6 3.11457 0.00000 0.00002 -0.00003 -0.00001 3.11456 D7 3.10176 0.00000 0.00002 -0.00004 -0.00002 3.10174 D8 1.02420 0.00000 0.00002 -0.00005 -0.00003 1.02417 D9 -1.07607 0.00000 0.00002 -0.00004 -0.00002 -1.07609 D10 1.05152 0.00000 -0.00001 0.00000 -0.00001 1.05151 D11 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D12 -1.05157 0.00000 0.00001 0.00000 0.00001 -1.05156 D13 3.14083 0.00000 -0.00001 -0.00001 -0.00002 3.14081 D14 -1.05236 0.00000 0.00000 -0.00001 -0.00001 -1.05237 D15 1.03774 0.00000 0.00001 0.00000 0.00000 1.03774 D16 -1.03779 0.00000 -0.00001 0.00000 0.00000 -1.03780 D17 1.05221 0.00000 0.00000 0.00000 0.00000 1.05221 D18 -3.14088 0.00000 0.00001 0.00001 0.00002 -3.14087 D19 3.11336 0.00000 0.00001 0.00004 0.00005 3.11340 D20 1.02162 0.00000 0.00000 0.00003 0.00004 1.02165 D21 -1.07018 0.00000 0.00000 0.00002 0.00002 -1.07015 D22 1.07003 0.00000 0.00000 0.00004 0.00003 1.07006 D23 -1.02171 0.00000 0.00000 0.00003 0.00002 -1.02168 D24 -3.11350 0.00000 -0.00001 0.00002 0.00001 -3.11349 D25 -1.04990 0.00000 0.00000 0.00004 0.00004 -1.04985 D26 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D27 1.04976 0.00000 0.00000 0.00002 0.00002 1.04978 D28 -1.10601 0.00000 0.00000 -0.00003 -0.00003 -1.10604 D29 1.10637 0.00000 0.00000 0.00001 0.00001 1.10637 D30 -3.14146 0.00000 0.00000 -0.00001 -0.00001 -3.14147 D31 1.07569 0.00000 -0.00002 0.00002 0.00001 1.07569 D32 -3.10215 0.00000 -0.00003 0.00003 0.00000 -3.10215 D33 -1.02454 0.00000 -0.00002 0.00003 0.00001 -1.02453 D34 -3.11492 0.00000 -0.00002 0.00001 0.00000 -3.11492 D35 -1.00957 0.00000 -0.00003 0.00002 -0.00001 -1.00958 D36 1.06803 0.00000 -0.00002 0.00003 0.00001 1.06804 D37 -1.02732 0.00000 -0.00002 0.00000 -0.00002 -1.02734 D38 1.07802 0.00000 -0.00003 0.00000 -0.00002 1.07800 D39 -3.12755 0.00000 -0.00002 0.00001 -0.00001 -3.12756 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000075 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-8.129941D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200503 0.434523 1.241636 2 1 0 1.289896 0.406493 1.233968 3 1 0 -0.147771 1.467559 1.213708 4 1 0 -0.193859 -0.071577 2.119934 5 6 0 0.181831 0.433376 -1.227529 6 1 0 1.271652 0.431370 -1.224109 7 1 0 -0.186060 -0.089648 -2.110843 8 1 0 -0.186029 1.459874 -1.216317 9 6 0 -1.824191 -0.274965 -0.000166 10 1 0 -2.130946 -0.777078 -0.926698 11 1 0 -2.130679 0.778560 -0.028593 12 6 0 0.200370 -1.705446 0.006274 13 1 0 -0.193644 -2.212808 0.883997 14 1 0 -0.148321 -2.197930 -0.902073 15 1 0 1.289779 -1.684870 0.026266 16 7 0 -0.303280 -0.279506 0.007402 17 8 0 -2.216627 -0.939900 1.151669 18 1 0 -3.181696 -0.974013 1.210727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089781 0.000000 3 H 1.090521 1.786941 0.000000 4 H 1.087688 1.793046 1.786703 0.000000 5 C 2.469237 2.699538 2.671668 3.406117 0.000000 6 H 2.688358 2.458271 3.005229 3.685553 1.089828 7 H 3.415158 3.689494 3.671376 4.230823 1.090477 8 H 2.691149 3.048256 2.430338 3.670963 1.090480 9 C 2.478877 3.418335 2.705599 2.682195 2.456072 10 H 3.406655 4.215623 3.681401 3.678587 2.627667 11 H 2.676985 3.665082 2.439253 3.014991 2.627603 12 C 2.470949 2.674806 3.412779 2.700463 2.469246 13 H 2.700300 3.030530 3.695391 2.472329 3.406144 14 H 3.412767 3.662535 4.232297 3.695399 2.671833 15 H 2.674972 2.415025 3.662564 3.031062 2.699355 16 N 1.512273 2.124446 2.128754 2.125559 1.506183 17 O 2.782023 3.757028 3.174882 2.404811 3.646789 18 H 3.663904 4.679901 3.894352 3.250879 4.386246 6 7 8 9 10 6 H 0.000000 7 H 1.784007 0.000000 8 H 1.784017 1.789189 0.000000 9 C 3.403115 2.678204 2.678108 0.000000 10 H 3.623047 2.378516 2.978344 1.097578 0.000000 11 H 3.622934 2.978438 2.378347 1.097570 1.796274 12 C 2.688396 2.691156 3.415155 2.478944 2.677188 13 H 3.685496 3.671094 4.230836 2.682473 3.015473 14 H 3.005536 2.430515 3.671471 2.705507 2.439309 15 H 2.458097 3.047962 3.689368 3.418382 3.665185 16 N 2.121880 2.129964 2.129948 1.520936 2.111985 17 O 4.437656 3.935748 3.935683 1.386675 2.086494 18 H 5.266482 4.559470 4.559426 1.948781 2.389863 11 12 13 14 15 11 H 0.000000 12 C 3.406654 0.000000 13 H 3.678751 1.087686 0.000000 14 H 3.681331 1.090514 1.786706 0.000000 15 H 4.215570 1.089787 1.793032 1.786946 0.000000 16 N 2.111914 1.512274 2.125582 2.128734 2.124439 17 O 2.086507 2.782061 2.405079 3.174647 3.757179 18 H 2.389993 3.663887 3.251126 3.894003 4.679995 16 17 18 16 N 0.000000 17 O 2.325159 0.000000 18 H 3.196186 0.967475 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): 4.5733936 2.7358359 2.7259742 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 286.0255129051 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=66348271. SCF Done: E(RB3LYP) = -289.393219113 A.U. after 4 cycles Convg = 0.4684D-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 6 0.000000410 0.000000439 0.000001010 2 1 -0.000000496 0.000000879 -0.000000238 3 1 -0.000000327 0.000000720 0.000000346 4 1 -0.000000439 0.000000667 -0.000000475 5 6 0.000000409 0.000002060 -0.000003743 6 1 -0.000000144 -0.000000172 0.000000616 7 1 0.000000218 -0.000000587 0.000000718 8 1 -0.000000106 -0.000000615 0.000000509 9 6 -0.000001752 0.000000445 -0.000000481 10 1 0.000000203 -0.000000597 0.000000387 11 1 -0.000000401 -0.000000742 -0.000000038 12 6 0.000000721 -0.000000588 0.000000478 13 1 -0.000000065 0.000000369 0.000000000 14 1 0.000000689 -0.000000743 0.000000056 15 1 0.000000033 0.000000303 -0.000000024 16 7 0.000000831 -0.000001283 0.000002491 17 8 -0.000000042 -0.000000546 -0.000001141 18 1 0.000000256 -0.000000007 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002011 RMS 0.000000495 Search for a local minimum. Step number 8 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 8 DE= -7.71D-10 DEPred=-8.13D-10 R= 9.48D-01 Trust test= 9.48D-01 RLast= 1.44D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00243 0.00254 0.00263 0.01286 Eigenvalues --- 0.04732 0.04858 0.05244 0.05568 0.05744 Eigenvalues --- 0.05820 0.05857 0.05874 0.05883 0.05917 Eigenvalues --- 0.06159 0.09413 0.13353 0.14264 0.14464 Eigenvalues --- 0.14579 0.15235 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16049 0.16196 0.16799 0.18203 Eigenvalues --- 0.21937 0.29204 0.31374 0.32190 0.32987 Eigenvalues --- 0.34628 0.34778 0.34785 0.34787 0.34788 Eigenvalues --- 0.34790 0.34791 0.34792 0.34849 0.35083 Eigenvalues --- 0.35583 0.43009 0.55488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.78103357D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.95487 0.06655 -0.03006 0.00789 0.00075 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R5 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R8 2.84627 0.00000 0.00000 0.00001 0.00001 2.84628 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.07411 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.87415 0.00000 0.00000 0.00001 0.00001 2.87416 R12 2.62044 0.00000 0.00000 0.00000 0.00000 2.62043 R13 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82827 A1 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A2 1.93494 0.00000 0.00000 0.00000 0.00001 1.93495 A3 1.89138 0.00000 0.00000 0.00000 0.00000 1.89138 A4 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A5 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A6 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A7 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.89508 0.00000 0.00000 -0.00001 -0.00001 1.89508 A10 1.92411 0.00000 0.00000 0.00001 0.00001 1.92412 A11 1.90549 0.00000 0.00000 0.00000 0.00000 1.90548 A12 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A13 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A14 1.85700 0.00000 0.00000 0.00000 0.00000 1.85700 A15 1.98530 0.00000 0.00000 0.00000 -0.00001 1.98530 A16 1.85692 0.00000 0.00000 0.00000 0.00000 1.85692 A17 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A18 1.85192 0.00000 0.00000 0.00000 0.00000 1.85192 A19 1.92376 0.00000 0.00000 0.00000 0.00000 1.92376 A20 1.93492 0.00000 0.00000 0.00000 0.00001 1.93492 A21 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A22 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A23 1.89648 0.00000 0.00000 0.00000 0.00000 1.89648 A24 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A25 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A26 1.91322 0.00000 0.00000 0.00000 0.00000 1.91323 A27 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A28 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A29 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A30 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.92828 0.00000 0.00000 -0.00001 0.00000 1.92827 D1 -1.07838 0.00000 0.00000 0.00001 0.00002 -1.07837 D2 3.12723 0.00000 0.00000 0.00002 0.00002 3.12725 D3 1.02697 0.00000 0.00000 0.00002 0.00002 1.02698 D4 1.00921 0.00000 0.00000 0.00001 0.00001 1.00922 D5 -1.06836 0.00000 0.00000 0.00001 0.00002 -1.06835 D6 3.11456 0.00000 0.00000 0.00001 0.00001 3.11457 D7 3.10174 0.00000 0.00000 0.00001 0.00001 3.10176 D8 1.02417 0.00000 0.00000 0.00001 0.00001 1.02419 D9 -1.07609 0.00000 0.00000 0.00001 0.00001 -1.07608 D10 1.05151 0.00000 0.00000 0.00001 0.00001 1.05152 D11 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D12 -1.05156 0.00000 0.00000 0.00001 0.00001 -1.05156 D13 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 D14 -1.05237 0.00000 0.00000 0.00001 0.00001 -1.05236 D15 1.03774 0.00000 0.00000 0.00001 0.00000 1.03774 D16 -1.03780 0.00000 0.00000 0.00001 0.00001 -1.03779 D17 1.05221 0.00000 0.00000 0.00001 0.00001 1.05222 D18 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D19 3.11340 0.00000 0.00000 -0.00005 -0.00005 3.11335 D20 1.02165 0.00000 0.00000 -0.00005 -0.00005 1.02160 D21 -1.07015 0.00000 0.00000 -0.00005 -0.00005 -1.07020 D22 1.07006 0.00000 0.00000 -0.00005 -0.00005 1.07001 D23 -1.02168 0.00000 0.00000 -0.00005 -0.00005 -1.02174 D24 -3.11349 0.00000 0.00000 -0.00005 -0.00005 -3.11354 D25 -1.04985 0.00000 0.00000 -0.00005 -0.00006 -1.04991 D26 3.14158 0.00000 0.00000 -0.00005 -0.00006 3.14153 D27 1.04978 0.00000 0.00000 -0.00005 -0.00005 1.04973 D28 -1.10604 0.00000 0.00000 -0.00001 -0.00001 -1.10606 D29 1.10637 0.00000 0.00000 -0.00001 -0.00001 1.10636 D30 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D31 1.07569 0.00000 0.00000 0.00000 0.00000 1.07570 D32 -3.10215 0.00000 0.00000 0.00001 0.00000 -3.10214 D33 -1.02453 0.00000 0.00000 0.00000 0.00000 -1.02453 D34 -3.11492 0.00000 0.00000 0.00000 0.00000 -3.11492 D35 -1.00958 0.00000 0.00000 0.00000 0.00000 -1.00958 D36 1.06804 0.00000 0.00000 0.00000 0.00000 1.06804 D37 -1.02734 0.00000 0.00000 0.00000 0.00000 -1.02734 D38 1.07800 0.00000 0.00000 0.00000 0.00000 1.07800 D39 -3.12756 0.00000 0.00000 0.00000 -0.00001 -3.12757 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000097 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-8.695134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200511 0.434534 1.241635 2 1 0 1.289905 0.406515 1.233953 3 1 0 -0.147770 1.467568 1.213709 4 1 0 -0.193839 -0.071566 2.119937 5 6 0 0.181831 0.433371 -1.227535 6 1 0 1.271652 0.431352 -1.224118 7 1 0 -0.186071 -0.089658 -2.110841 8 1 0 -0.186019 1.459872 -1.216319 9 6 0 -1.824193 -0.274957 -0.000162 10 1 0 -2.130947 -0.777031 -0.926715 11 1 0 -2.130679 0.778569 -0.028542 12 6 0 0.200366 -1.705446 0.006286 13 1 0 -0.193651 -2.212800 0.884011 14 1 0 -0.148328 -2.197936 -0.902058 15 1 0 1.289775 -1.684874 0.026273 16 7 0 -0.303279 -0.279503 0.007406 17 8 0 -2.216633 -0.939945 1.151639 18 1 0 -3.181702 -0.974050 1.210695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089781 0.000000 3 H 1.090522 1.786939 0.000000 4 H 1.087687 1.793049 1.786702 0.000000 5 C 2.469241 2.699531 2.671680 3.406120 0.000000 6 H 2.688362 2.458264 3.005246 3.685552 1.089828 7 H 3.415160 3.689490 3.671382 4.230823 1.090477 8 H 2.691145 3.048236 2.430341 3.670963 1.090479 9 C 2.478884 3.418340 2.705600 2.682208 2.456075 10 H 3.406659 4.215624 3.681389 3.678607 2.627643 11 H 2.676968 3.665066 2.439228 3.014969 2.627632 12 C 2.470952 2.674816 3.412783 2.700460 2.469250 13 H 2.700303 3.030546 3.695391 2.472325 3.406147 14 H 3.412771 3.662543 4.232303 3.695398 2.671838 15 H 2.674975 2.415036 3.662571 3.031056 2.699358 16 N 1.512274 2.124446 2.128757 2.125558 1.506188 17 O 2.782063 3.757065 3.174927 2.404865 3.646793 18 H 3.663937 4.679933 3.894387 3.250926 4.386246 6 7 8 9 10 6 H 0.000000 7 H 1.784008 0.000000 8 H 1.784018 1.789192 0.000000 9 C 3.403116 2.678198 2.678112 0.000000 10 H 3.623025 2.378482 2.978312 1.097577 0.000000 11 H 3.622957 2.978470 2.378380 1.097569 1.796276 12 C 2.688392 2.691158 3.415157 2.478947 2.677212 13 H 3.685493 3.671094 4.230835 2.682473 3.015506 14 H 3.005532 2.430518 3.671476 2.705510 2.439335 15 H 2.458092 3.047965 3.689367 3.418385 3.665201 16 N 2.121880 2.129965 2.129948 1.520940 2.111986 17 O 4.437658 3.935726 3.935700 1.386674 2.086490 18 H 5.266482 4.559447 4.559440 1.948778 2.389859 11 12 13 14 15 11 H 0.000000 12 C 3.406658 0.000000 13 H 3.678739 1.087685 0.000000 14 H 3.681348 1.090514 1.786706 0.000000 15 H 4.215574 1.089786 1.793035 1.786944 0.000000 16 N 2.111918 1.512275 2.125580 2.128737 2.124440 17 O 2.086506 2.782033 2.405044 3.174601 3.757161 18 H 2.389986 3.663868 3.251103 3.893967 4.679982 16 17 18 16 N 0.000000 17 O 2.325161 0.000000 18 H 3.196188 0.967476 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): 4.5733799 2.7358297 2.7259674 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 286.0252304641 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=66348271. SCF Done: E(RB3LYP) = -289.393219113 A.U. after 4 cycles Convg = 0.3674D-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 6 -0.000000661 0.000000456 -0.000000373 2 1 -0.000000310 0.000000448 0.000000337 3 1 -0.000000341 0.000000324 0.000000046 4 1 -0.000000407 0.000000220 0.000000097 5 6 0.000000252 0.000000479 -0.000000788 6 1 -0.000000093 0.000000178 0.000000252 7 1 0.000000263 -0.000000235 0.000000233 8 1 -0.000000289 -0.000000189 -0.000000085 9 6 0.000000246 -0.000000673 -0.000000288 10 1 0.000000168 -0.000000429 -0.000000224 11 1 -0.000000282 -0.000000372 -0.000000458 12 6 0.000000158 -0.000000221 0.000000103 13 1 0.000000441 0.000000120 -0.000000095 14 1 0.000000500 -0.000000333 0.000000341 15 1 0.000000256 0.000000422 0.000000322 16 7 0.000000118 -0.000000243 0.000000663 17 8 -0.000001216 0.000000107 -0.000000020 18 1 0.000001196 -0.000000058 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001209 RMS 0.000000239 Search for a local minimum. Step number 9 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 8 9 DE= -3.18D-11 DEPred=-8.70D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 1.66D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00243 0.00259 0.00514 0.01192 Eigenvalues --- 0.04710 0.04854 0.04979 0.05648 0.05811 Eigenvalues --- 0.05843 0.05857 0.05883 0.05891 0.06139 Eigenvalues --- 0.06183 0.09353 0.13035 0.13357 0.14541 Eigenvalues --- 0.14673 0.15061 0.16000 0.16000 0.16000 Eigenvalues --- 0.16041 0.16182 0.16294 0.16680 0.17546 Eigenvalues --- 0.22079 0.27466 0.31397 0.31793 0.32447 Eigenvalues --- 0.34548 0.34724 0.34783 0.34787 0.34788 Eigenvalues --- 0.34791 0.34791 0.34840 0.34889 0.35064 Eigenvalues --- 0.35400 0.42886 0.56727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.55229612D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.55434 0.46618 -0.00600 -0.02219 0.00767 Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.85778 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R8 2.84628 0.00000 0.00000 0.00000 0.00000 2.84629 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.87416 0.00000 0.00000 0.00000 0.00000 2.87416 R12 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R13 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.85778 0.00000 0.00000 0.00000 0.00000 2.85779 R17 1.82827 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92137 0.00000 0.00000 0.00000 0.00000 1.92136 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89138 0.00000 0.00000 0.00000 0.00000 1.89138 A4 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A5 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A6 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A7 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A10 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A11 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A12 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A13 1.91687 0.00000 0.00000 0.00000 0.00000 1.91688 A14 1.85700 0.00000 0.00000 0.00000 0.00000 1.85700 A15 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A16 1.85692 0.00000 0.00000 0.00000 0.00000 1.85692 A17 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A18 1.85192 0.00000 0.00000 0.00000 0.00000 1.85192 A19 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A20 1.93492 0.00000 0.00000 0.00000 0.00000 1.93492 A21 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A22 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A23 1.89648 0.00000 0.00000 0.00000 0.00000 1.89648 A24 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A25 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A26 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A27 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A28 1.89292 0.00000 0.00000 0.00000 0.00000 1.89291 A29 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A30 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 -1.07837 0.00000 -0.00001 0.00000 -0.00001 -1.07837 D2 3.12725 0.00000 -0.00001 0.00001 0.00000 3.12725 D3 1.02698 0.00000 -0.00001 0.00000 -0.00001 1.02698 D4 1.00922 0.00000 -0.00001 0.00000 -0.00001 1.00921 D5 -1.06835 0.00000 -0.00001 0.00000 0.00000 -1.06835 D6 3.11457 0.00000 -0.00001 0.00000 -0.00001 3.11456 D7 3.10176 0.00000 -0.00001 0.00000 -0.00001 3.10175 D8 1.02419 0.00000 -0.00001 0.00000 0.00000 1.02419 D9 -1.07608 0.00000 -0.00001 0.00000 -0.00001 -1.07609 D10 1.05152 0.00000 0.00000 0.00000 -0.00001 1.05151 D11 3.14153 0.00000 0.00000 0.00000 -0.00001 3.14152 D12 -1.05156 0.00000 0.00000 0.00000 -0.00001 -1.05156 D13 3.14082 0.00000 0.00000 0.00000 -0.00001 3.14081 D14 -1.05236 0.00000 0.00000 0.00000 -0.00001 -1.05237 D15 1.03774 0.00000 0.00000 0.00000 -0.00001 1.03774 D16 -1.03779 0.00000 0.00000 0.00000 0.00000 -1.03779 D17 1.05222 0.00000 -0.00001 0.00000 -0.00001 1.05222 D18 -3.14086 0.00000 0.00000 0.00000 -0.00001 -3.14087 D19 3.11335 0.00000 0.00002 0.00001 0.00003 3.11338 D20 1.02160 0.00000 0.00002 0.00001 0.00003 1.02164 D21 -1.07020 0.00000 0.00002 0.00001 0.00003 -1.07016 D22 1.07001 0.00000 0.00002 0.00001 0.00003 1.07004 D23 -1.02174 0.00000 0.00002 0.00001 0.00003 -1.02171 D24 -3.11354 0.00000 0.00002 0.00001 0.00003 -3.11351 D25 -1.04991 0.00000 0.00002 0.00001 0.00003 -1.04988 D26 3.14153 0.00000 0.00002 0.00001 0.00004 3.14156 D27 1.04973 0.00000 0.00002 0.00001 0.00004 1.04976 D28 -1.10606 0.00000 0.00001 -0.00002 -0.00001 -1.10607 D29 1.10636 0.00000 0.00000 -0.00001 -0.00001 1.10635 D30 -3.14148 0.00000 0.00000 -0.00002 -0.00001 -3.14149 D31 1.07570 0.00000 0.00000 -0.00001 -0.00001 1.07569 D32 -3.10214 0.00000 0.00000 0.00000 0.00000 -3.10215 D33 -1.02453 0.00000 0.00000 -0.00001 -0.00001 -1.02453 D34 -3.11492 0.00000 0.00000 -0.00001 -0.00001 -3.11493 D35 -1.00958 0.00000 0.00000 0.00000 0.00000 -1.00958 D36 1.06804 0.00000 0.00000 -0.00001 -0.00001 1.06803 D37 -1.02734 0.00000 0.00000 -0.00001 -0.00001 -1.02735 D38 1.07800 0.00000 0.00000 -0.00001 -0.00001 1.07800 D39 -3.12757 0.00000 0.00000 -0.00001 -0.00001 -3.12757 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-4.882587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200507 0.434527 1.241638 2 1 0 1.289900 0.406508 1.233961 3 1 0 -0.147773 1.467562 1.213715 4 1 0 -0.193849 -0.071576 2.119936 5 6 0 0.181831 0.433376 -1.227534 6 1 0 1.271652 0.431365 -1.224110 7 1 0 -0.186064 -0.089655 -2.110841 8 1 0 -0.186029 1.459873 -1.216314 9 6 0 -1.824193 -0.274964 -0.000166 10 1 0 -2.130946 -0.777064 -0.926705 11 1 0 -2.130680 0.778562 -0.028575 12 6 0 0.200371 -1.705449 0.006277 13 1 0 -0.193642 -2.212807 0.884002 14 1 0 -0.148324 -2.197938 -0.902066 15 1 0 1.289780 -1.684873 0.026260 16 7 0 -0.303279 -0.279506 0.007405 17 8 0 -2.216633 -0.939917 1.151655 18 1 0 -3.181703 -0.974011 1.210715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089781 0.000000 3 H 1.090522 1.786939 0.000000 4 H 1.087687 1.793050 1.786702 0.000000 5 C 2.469243 2.699536 2.671680 3.406122 0.000000 6 H 2.688360 2.458265 3.005240 3.685551 1.089828 7 H 3.415160 3.689491 3.671384 4.230823 1.090477 8 H 2.691148 3.048244 2.430343 3.670962 1.090479 9 C 2.478884 3.418341 2.705603 2.682205 2.456076 10 H 3.406660 4.215626 3.681401 3.678597 2.627660 11 H 2.676982 3.665077 2.439247 3.014988 2.627616 12 C 2.470954 2.674816 3.412786 2.700464 2.469252 13 H 2.700303 3.030541 3.695393 2.472328 3.406148 14 H 3.412774 3.662545 4.232307 3.695401 2.671843 15 H 2.674980 2.415039 3.662574 3.031066 2.699356 16 N 1.512275 2.124447 2.128759 2.125558 1.506189 17 O 2.782043 3.757048 3.174900 2.404837 3.646793 18 H 3.663916 4.679915 3.894357 3.250899 4.386246 6 7 8 9 10 6 H 0.000000 7 H 1.784009 0.000000 8 H 1.784018 1.789193 0.000000 9 C 3.403116 2.678200 2.678107 0.000000 10 H 3.623040 2.378503 2.978332 1.097577 0.000000 11 H 3.622943 2.978450 2.378356 1.097569 1.796276 12 C 2.688396 2.691155 3.415157 2.478949 2.677199 13 H 3.685495 3.671092 4.230835 2.682478 3.015488 14 H 3.005541 2.430518 3.671478 2.705511 2.439319 15 H 2.458092 3.047956 3.689367 3.418387 3.665190 16 N 2.121880 2.129965 2.129948 1.520940 2.111988 17 O 4.437658 3.935739 3.935686 1.386673 2.086490 18 H 5.266482 4.559460 4.559422 1.948777 2.389863 11 12 13 14 15 11 H 0.000000 12 C 3.406659 0.000000 13 H 3.678750 1.087685 0.000000 14 H 3.681341 1.090514 1.786705 0.000000 15 H 4.215574 1.089786 1.793035 1.786944 0.000000 16 N 2.111918 1.512275 2.125581 2.128739 2.124440 17 O 2.086504 2.782057 2.405074 3.174632 3.757180 18 H 2.389979 3.663891 3.251133 3.893999 4.680002 16 17 18 16 N 0.000000 17 O 2.325161 0.000000 18 H 3.196188 0.967476 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): 4.5733740 2.7358276 2.7259662 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 286.0251390638 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=66348271. SCF Done: E(RB3LYP) = -289.393219113 A.U. after 3 cycles Convg = 0.9000D-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 6 -0.000000597 0.000000320 -0.000000378 2 1 -0.000000230 0.000000375 0.000000232 3 1 -0.000000472 0.000000118 -0.000000153 4 1 -0.000000192 0.000000339 0.000000081 5 6 0.000000110 -0.000000219 0.000000275 6 1 -0.000000023 0.000000186 0.000000072 7 1 0.000000177 -0.000000156 -0.000000050 8 1 -0.000000201 -0.000000106 -0.000000259 9 6 0.000000705 -0.000000191 0.000000096 10 1 0.000000261 -0.000000411 -0.000000317 11 1 -0.000000301 -0.000000264 -0.000000534 12 6 -0.000000068 0.000000423 -0.000000013 13 1 0.000000332 0.000000049 0.000000318 14 1 0.000000477 -0.000000054 0.000000356 15 1 0.000000321 0.000000259 0.000000542 16 7 -0.000000194 0.000000186 0.000000000 17 8 -0.000000906 -0.000000663 -0.000000254 18 1 0.000000800 -0.000000193 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000806 RMS 0.000000139 Search for a local minimum. Step number 10 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 8 9 10 DE= -4.30D-11 DEPred=-4.88D-11 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.07D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00243 0.00267 0.00600 0.00960 Eigenvalues --- 0.04687 0.04921 0.05380 0.05758 0.05812 Eigenvalues --- 0.05857 0.05881 0.05886 0.05904 0.06153 Eigenvalues --- 0.06292 0.09358 0.13353 0.14310 0.14590 Eigenvalues --- 0.14758 0.15419 0.16000 0.16000 0.16000 Eigenvalues --- 0.16093 0.16276 0.16295 0.16462 0.17289 Eigenvalues --- 0.22390 0.28229 0.31460 0.32339 0.32845 Eigenvalues --- 0.34661 0.34732 0.34784 0.34787 0.34789 Eigenvalues --- 0.34791 0.34794 0.34826 0.34927 0.35134 Eigenvalues --- 0.36722 0.43040 0.54842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.43481994D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87758 0.07253 0.03130 0.01667 0.00193 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85778 R5 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R8 2.84629 0.00000 0.00000 0.00000 0.00000 2.84629 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.87416 0.00000 0.00000 0.00000 0.00000 2.87416 R12 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R13 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R14 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A2 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A3 1.89138 0.00000 0.00000 0.00000 0.00000 1.89138 A4 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A5 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A6 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A7 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A10 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A11 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A12 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A13 1.91688 0.00000 0.00000 0.00000 0.00000 1.91687 A14 1.85700 0.00000 0.00000 0.00000 0.00000 1.85700 A15 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A16 1.85692 0.00000 0.00000 0.00000 0.00000 1.85692 A17 1.98533 0.00000 0.00000 0.00000 0.00000 1.98533 A18 1.85192 0.00000 0.00000 0.00000 0.00000 1.85192 A19 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A20 1.93492 0.00000 0.00000 0.00000 0.00000 1.93492 A21 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A22 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A23 1.89648 0.00000 0.00000 0.00000 0.00000 1.89648 A24 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A25 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A26 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A27 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A28 1.89291 0.00000 0.00000 0.00000 0.00000 1.89292 A29 1.91602 0.00000 0.00000 0.00000 0.00000 1.91602 A30 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 D1 -1.07837 0.00000 0.00000 0.00000 0.00000 -1.07838 D2 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D3 1.02698 0.00000 0.00000 0.00000 0.00000 1.02697 D4 1.00921 0.00000 0.00000 0.00000 0.00000 1.00921 D5 -1.06835 0.00000 0.00000 0.00000 0.00000 -1.06835 D6 3.11456 0.00000 0.00000 0.00000 0.00000 3.11456 D7 3.10175 0.00000 0.00000 0.00000 0.00000 3.10175 D8 1.02419 0.00000 0.00000 0.00000 0.00000 1.02418 D9 -1.07609 0.00000 0.00000 0.00000 0.00000 -1.07609 D10 1.05151 0.00000 0.00000 0.00000 0.00000 1.05151 D11 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D12 -1.05156 0.00000 0.00000 0.00000 0.00000 -1.05156 D13 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D14 -1.05237 0.00000 0.00000 0.00000 0.00000 -1.05236 D15 1.03774 0.00000 0.00000 0.00000 0.00000 1.03774 D16 -1.03779 0.00000 0.00000 0.00000 0.00000 -1.03779 D17 1.05222 0.00000 0.00000 0.00000 0.00000 1.05222 D18 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D19 3.11338 0.00000 0.00000 0.00000 0.00000 3.11338 D20 1.02164 0.00000 0.00000 0.00000 0.00000 1.02163 D21 -1.07016 0.00000 0.00000 0.00000 0.00000 -1.07017 D22 1.07004 0.00000 0.00000 0.00000 0.00000 1.07004 D23 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D24 -3.11351 0.00000 0.00000 0.00000 0.00000 -3.11351 D25 -1.04988 0.00000 0.00000 0.00000 0.00000 -1.04988 D26 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D27 1.04976 0.00000 0.00000 0.00000 0.00000 1.04976 D28 -1.10607 0.00000 0.00000 -0.00002 -0.00001 -1.10608 D29 1.10635 0.00000 0.00000 -0.00001 -0.00001 1.10634 D30 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D31 1.07569 0.00000 0.00000 0.00000 0.00000 1.07570 D32 -3.10215 0.00000 0.00000 0.00000 0.00000 -3.10214 D33 -1.02453 0.00000 0.00000 0.00000 0.00000 -1.02453 D34 -3.11493 0.00000 0.00000 0.00000 0.00000 -3.11492 D35 -1.00958 0.00000 0.00000 0.00000 0.00000 -1.00958 D36 1.06803 0.00000 0.00000 0.00000 0.00000 1.06803 D37 -1.02735 0.00000 0.00000 0.00000 0.00000 -1.02734 D38 1.07800 0.00000 0.00000 0.00000 0.00000 1.07800 D39 -3.12757 0.00000 0.00000 0.00000 0.00000 -3.12757 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-5.835236D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5062 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0976 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0976 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5209 -DE/DX = 0.0 ! ! R12 R(9,17) 1.3867 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5123 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0861 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8645 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.3683 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2219 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.6617 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.5753 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.8177 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8184 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.5799 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.244 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.176 -DE/DX = 0.0 ! ! A12 A(8,5,16) 109.1746 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.8289 -DE/DX = 0.0 ! ! A14 A(10,9,16) 106.3983 -DE/DX = 0.0 ! ! A15 A(10,9,17) 113.7491 -DE/DX = 0.0 ! ! A16 A(11,9,16) 106.3935 -DE/DX = 0.0 ! ! A17 A(11,9,17) 113.7509 -DE/DX = 0.0 ! ! A18 A(16,9,17) 106.1073 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.223 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.8629 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.5772 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0867 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.6605 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.3674 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7792 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.6199 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5644 -DE/DX = 0.0 ! ! A28 A(5,16,9) 108.456 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.7798 -DE/DX = 0.0 ! ! A30 A(9,16,12) 109.6241 -DE/DX = 0.0 ! ! A31 A(9,17,18) 110.4818 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -61.7862 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 179.1782 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 58.8415 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 57.8237 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -61.2119 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 178.4514 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 177.7171 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 58.6815 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -61.6552 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.2471 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) 179.9957 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -60.2502 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.9553 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -60.2961 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 59.458 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -59.461 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 60.2876 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) -179.9583 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 178.3838 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 58.5356 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) -61.3158 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) 61.3088 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -58.5394 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) -178.3908 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) -60.1535 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) 179.9983 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) 60.1469 -DE/DX = 0.0 ! ! D28 D(10,9,17,18) -63.373 -DE/DX = 0.0 ! ! D29 D(11,9,17,18) 63.3893 -DE/DX = 0.0 ! ! D30 D(16,9,17,18) -179.9943 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 61.6327 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -177.74 -DE/DX = 0.0 ! ! D33 D(13,12,16,9) -58.7014 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -178.4722 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) -57.8449 -DE/DX = 0.0 ! ! D36 D(14,12,16,9) 61.1937 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -58.8627 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 61.7646 -DE/DX = 0.0 ! ! D39 D(15,12,16,9) -179.1968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200507 0.434527 1.241638 2 1 0 1.289900 0.406508 1.233961 3 1 0 -0.147773 1.467562 1.213715 4 1 0 -0.193849 -0.071576 2.119936 5 6 0 0.181831 0.433376 -1.227534 6 1 0 1.271652 0.431365 -1.224110 7 1 0 -0.186064 -0.089655 -2.110841 8 1 0 -0.186029 1.459873 -1.216314 9 6 0 -1.824193 -0.274964 -0.000166 10 1 0 -2.130946 -0.777064 -0.926705 11 1 0 -2.130680 0.778562 -0.028575 12 6 0 0.200371 -1.705449 0.006277 13 1 0 -0.193642 -2.212807 0.884002 14 1 0 -0.148324 -2.197938 -0.902066 15 1 0 1.289780 -1.684873 0.026260 16 7 0 -0.303279 -0.279506 0.007405 17 8 0 -2.216633 -0.939917 1.151655 18 1 0 -3.181703 -0.974011 1.210715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089781 0.000000 3 H 1.090522 1.786939 0.000000 4 H 1.087687 1.793050 1.786702 0.000000 5 C 2.469243 2.699536 2.671680 3.406122 0.000000 6 H 2.688360 2.458265 3.005240 3.685551 1.089828 7 H 3.415160 3.689491 3.671384 4.230823 1.090477 8 H 2.691148 3.048244 2.430343 3.670962 1.090479 9 C 2.478884 3.418341 2.705603 2.682205 2.456076 10 H 3.406660 4.215626 3.681401 3.678597 2.627660 11 H 2.676982 3.665077 2.439247 3.014988 2.627616 12 C 2.470954 2.674816 3.412786 2.700464 2.469252 13 H 2.700303 3.030541 3.695393 2.472328 3.406148 14 H 3.412774 3.662545 4.232307 3.695401 2.671843 15 H 2.674980 2.415039 3.662574 3.031066 2.699356 16 N 1.512275 2.124447 2.128759 2.125558 1.506189 17 O 2.782043 3.757048 3.174900 2.404837 3.646793 18 H 3.663916 4.679915 3.894357 3.250899 4.386246 6 7 8 9 10 6 H 0.000000 7 H 1.784009 0.000000 8 H 1.784018 1.789193 0.000000 9 C 3.403116 2.678200 2.678107 0.000000 10 H 3.623040 2.378503 2.978332 1.097577 0.000000 11 H 3.622943 2.978450 2.378356 1.097569 1.796276 12 C 2.688396 2.691155 3.415157 2.478949 2.677199 13 H 3.685495 3.671092 4.230835 2.682478 3.015488 14 H 3.005541 2.430518 3.671478 2.705511 2.439319 15 H 2.458092 3.047956 3.689367 3.418387 3.665190 16 N 2.121880 2.129965 2.129948 1.520940 2.111988 17 O 4.437658 3.935739 3.935686 1.386673 2.086490 18 H 5.266482 4.559460 4.559422 1.948777 2.389863 11 12 13 14 15 11 H 0.000000 12 C 3.406659 0.000000 13 H 3.678750 1.087685 0.000000 14 H 3.681341 1.090514 1.786705 0.000000 15 H 4.215574 1.089786 1.793035 1.786944 0.000000 16 N 2.111918 1.512275 2.125581 2.128739 2.124440 17 O 2.086504 2.782057 2.405074 3.174632 3.757180 18 H 2.389979 3.663891 3.251133 3.893999 4.680002 16 17 18 16 N 0.000000 17 O 2.325161 0.000000 18 H 3.196188 0.967476 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): 4.5733740 2.7358276 2.7259662 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64138 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17383 -0.92215 -0.91706 Alpha occ. eigenvalues -- -0.90692 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63921 -0.60271 -0.58960 -0.58421 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57099 -0.54092 -0.46628 Alpha virt. eigenvalues -- -0.11992 -0.09180 -0.06442 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01405 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00336 0.01531 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06475 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55677 0.57983 Alpha virt. eigenvalues -- 0.62193 0.62454 0.63978 0.67185 0.67429 Alpha virt. eigenvalues -- 0.69162 0.70029 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73567 0.74559 0.75322 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84835 0.89322 1.00390 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16081 1.24945 1.28004 1.29341 1.31151 Alpha virt. eigenvalues -- 1.31232 1.41966 1.44996 1.56040 1.62153 Alpha virt. eigenvalues -- 1.62396 1.63682 1.64523 1.65713 1.67055 Alpha virt. eigenvalues -- 1.68233 1.70869 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86855 1.86988 1.88236 Alpha virt. eigenvalues -- 1.91259 1.91982 1.92636 1.92946 1.93539 Alpha virt. eigenvalues -- 1.97071 2.09944 2.11726 2.15815 2.21489 Alpha virt. eigenvalues -- 2.23424 2.23956 2.35180 2.37441 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45106 2.46871 2.46970 2.47491 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54043 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68967 2.70140 2.71337 2.74380 2.74613 Alpha virt. eigenvalues -- 2.75405 2.83452 2.98219 3.04610 3.05590 Alpha virt. eigenvalues -- 3.07432 3.21438 3.22078 3.23067 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31199 3.32484 3.83876 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34327 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939503 0.390356 0.387622 0.390757 -0.042127 -0.003014 2 H 0.390356 0.505803 -0.024497 -0.021761 -0.003226 0.003153 3 H 0.387622 -0.024497 0.510651 -0.021475 -0.002981 -0.000422 4 H 0.390757 -0.021761 -0.021475 0.467666 0.003522 0.000018 5 C -0.042127 -0.003226 -0.002981 0.003522 4.919836 0.392238 6 H -0.003014 0.003153 -0.000422 0.000018 0.392238 0.493761 7 H 0.004010 0.000021 0.000014 -0.000179 0.389000 -0.022781 8 H -0.003443 -0.000391 0.003298 0.000012 0.389001 -0.022781 9 C -0.038963 0.003904 -0.002215 -0.005761 -0.041648 0.003578 10 H 0.005101 -0.000136 -0.000080 0.000275 -0.001166 -0.000104 11 H -0.007940 -0.000082 0.004101 -0.000193 -0.001169 -0.000104 12 C -0.046383 -0.003537 0.003830 -0.002389 -0.042126 -0.003016 13 H -0.002387 -0.000408 0.000030 0.002610 0.003521 0.000018 14 H 0.003830 0.000046 -0.000202 0.000030 -0.002981 -0.000422 15 H -0.003539 0.003267 0.000046 -0.000407 -0.003227 0.003154 16 N 0.228414 -0.029383 -0.029486 -0.027521 0.240339 -0.028203 17 O -0.002427 0.000195 -0.000689 0.010302 0.002134 -0.000078 18 H 0.000178 0.000000 -0.000026 -0.000243 -0.000130 0.000004 7 8 9 10 11 12 1 C 0.004010 -0.003443 -0.038963 0.005101 -0.007940 -0.046383 2 H 0.000021 -0.000391 0.003904 -0.000136 -0.000082 -0.003537 3 H 0.000014 0.003298 -0.002215 -0.000080 0.004101 0.003830 4 H -0.000179 0.000012 -0.005761 0.000275 -0.000193 -0.002389 5 C 0.389000 0.389001 -0.041648 -0.001166 -0.001169 -0.042126 6 H -0.022781 -0.022781 0.003578 -0.000104 -0.000104 -0.003016 7 H 0.502762 -0.023730 -0.003427 0.004545 -0.000774 -0.003440 8 H -0.023730 0.502766 -0.003427 -0.000774 0.004547 0.004010 9 C -0.003427 -0.003427 4.703111 0.385492 0.385493 -0.038956 10 H 0.004545 -0.000774 0.385492 0.577852 -0.046732 -0.007939 11 H -0.000774 0.004547 0.385493 -0.046732 0.577866 0.005102 12 C -0.003440 0.004010 -0.038956 -0.007939 0.005102 4.939463 13 H 0.000012 -0.000179 -0.005758 -0.000192 0.000275 0.390761 14 H 0.003297 0.000014 -0.002214 0.004100 -0.000080 0.387623 15 H -0.000392 0.000021 0.003904 -0.000082 -0.000136 0.390354 16 N -0.028896 -0.028897 0.221581 -0.036481 -0.036491 0.228402 17 O 0.000007 0.000007 0.251838 -0.035975 -0.035975 -0.002413 18 H -0.000003 -0.000003 -0.019185 -0.002099 -0.002097 0.000177 13 14 15 16 17 18 1 C -0.002387 0.003830 -0.003539 0.228414 -0.002427 0.000178 2 H -0.000408 0.000046 0.003267 -0.029383 0.000195 0.000000 3 H 0.000030 -0.000202 0.000046 -0.029486 -0.000689 -0.000026 4 H 0.002610 0.000030 -0.000407 -0.027521 0.010302 -0.000243 5 C 0.003521 -0.002981 -0.003227 0.240339 0.002134 -0.000130 6 H 0.000018 -0.000422 0.003154 -0.028203 -0.000078 0.000004 7 H 0.000012 0.003297 -0.000392 -0.028896 0.000007 -0.000003 8 H -0.000179 0.000014 0.000021 -0.028897 0.000007 -0.000003 9 C -0.005758 -0.002214 0.003904 0.221581 0.251838 -0.019185 10 H -0.000192 0.004100 -0.000082 -0.036481 -0.035975 -0.002099 11 H 0.000275 -0.000080 -0.000136 -0.036491 -0.035975 -0.002097 12 C 0.390761 0.387623 0.390354 0.228402 -0.002413 0.000177 13 H 0.467675 -0.021473 -0.021765 -0.027519 0.010293 -0.000243 14 H -0.021473 0.510648 -0.024497 -0.029485 -0.000690 -0.000026 15 H -0.021765 -0.024497 0.505814 -0.029383 0.000195 0.000000 16 N -0.027519 -0.029485 -0.029383 6.878209 -0.060064 0.004694 17 O 0.010293 -0.000690 0.000195 -0.060064 8.082743 0.299669 18 H -0.000243 -0.000026 0.000000 0.004694 0.299669 0.356673 Mulliken atomic charges: 1 1 C -0.199546 2 H 0.176674 3 H 0.172481 4 H 0.204737 5 C -0.198809 6 H 0.185000 7 H 0.179953 8 H 0.179949 9 C 0.202654 10 H 0.154396 11 H 0.154389 12 C -0.199523 13 H 0.204729 14 H 0.172481 15 H 0.176672 16 N -0.409831 17 O -0.519069 18 H 0.362663 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354347 5 C 0.346093 9 C 0.511438 12 C 0.354359 16 N -0.409831 17 O -0.156406 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 704.9018 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0714 Y= -1.0588 Z= -0.4557 Tot= 3.2806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2849 YY= -31.2540 ZZ= -31.7936 XY= 1.4234 XZ= -1.0021 YZ= 0.4029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8259 YY= -3.1432 ZZ= -3.6827 XY= 1.4234 XZ= -1.0021 YZ= 0.4029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0881 YYY= 35.7877 ZZZ= -18.9946 XYY= 19.7161 XXY= 3.6524 XXZ= 3.8209 XZZ= 19.3465 YZZ= 13.5241 YYZ= -6.5184 XYZ= 1.0720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.8079 YYYY= -216.3054 ZZZZ= -219.4092 XXXY= -0.6465 XXXZ= -7.0251 YYYX= -44.2716 YYYZ= 17.3639 ZZZX= 39.4086 ZZZY= 17.6013 XXYY= -91.6558 XXZZ= -87.0345 YYZZ= -73.5866 XXYZ= -4.7040 YYXZ= 12.6241 ZZXY= -7.9148 N-N= 2.860251390638D+02 E-N=-1.234263049006D+03 KE= 2.866392143519D+02 1\1\GINC-CX1-29-4-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 5-Jan-2013\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity in t(grid=ultrafine)\\N(CH3)3OH+ Optimisation\\1,1\C,0.2005067249,0.43452 73397,1.2416383044\H,1.2899001455,0.4065079203,1.2339612036\H,-0.14777 3144,1.4675618369,1.2137151889\H,-0.1938488974,-0.0715756693,2.1199361 004\C,0.1818312272,0.4333756981,-1.2275336151\H,1.271651815,0.43136533 16,-1.2241104932\H,-0.1860635335,-0.0896546126,-2.1108409359\H,-0.1860 286561,1.4598729568,-1.2163144547\C,-1.8241933148,-0.2749638236,-0.000 1661919\H,-2.1309456006,-0.7770636469,-0.9267047212\H,-2.1306801531,0. 7785615892,-0.0285752795\C,0.2003710762,-1.7054490553,0.0062774844\H,- 0.1936415022,-2.2128070738,0.8840022951\H,-0.1483239548,-2.1979379139, -0.9020661307\H,1.2897797513,-1.6848725981,0.0262602382\N,-0.303278628 7,-0.2795063827,0.0074053054\O,-2.2166334585,-0.9399170583,1.151654596 \H,-3.1817028665,-0.9740113079,1.2107153758\\Version=EM64L-G09RevC.01\ HF=-289.3932191\RMSD=9.000e-09\RMSF=3.399e-07\Dipole=-0.0244279,0.3102 356,-0.5374743\Quadrupole=5.0748849,-2.3368699,-2.738015,1.0582967,-0. 7450618,0.2995254\PG=C01 [X(C4H12N1O1)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 21 minutes 41.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 17:07:26 2013.