Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86759/Gau-14499.inp" -scrdir="/home/scan-user-1/run/86759/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6383899.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=2,6=9,38=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=15,26=4/3(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=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- N(CH3)3(CH2OH) + Optimisation ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.1041 1.49575 0. H -4.46076 2.50456 0.00002 H -4.46078 0.99136 -0.87366 H -4.46078 0.99133 0.87364 C -2.05079 0.04379 0. H -0.98079 0.04378 0. H -2.40746 -0.4606 0.87365 C -2.05076 2.22168 1.2574 H -0.98076 2.2215 1.2575 H -2.40726 3.23055 1.25731 H -2.40759 1.7174 2.13106 C -2.05076 2.22168 -1.2574 H -0.98076 2.22336 -1.25643 H -2.40584 1.71616 -2.13105 H -2.40901 3.22993 -1.25838 N -2.5641 1.49573 0. O -2.52746 -0.63031 -1.16759 H -2.33481 -1.56815 -1.09726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,16) 1.54 estimate D2E/DX2 ! ! R8 R(5,17) 1.43 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,16) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4713 estimate D2E/DX2 ! ! A10 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! A14 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4712 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.4713 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,16,8) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 179.9999 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 59.9999 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -60.0001 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 179.9999 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 59.9999 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.9998 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -60.0001 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 69.45 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -50.55 estimate D2E/DX2 ! ! D21 D(16,5,17,18) -170.55 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 179.9889 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 59.9889 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.0111 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -60.0111 estimate D2E/DX2 ! ! D26 D(10,8,16,5) 179.9889 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.9889 estimate D2E/DX2 ! ! D28 D(11,8,16,1) 59.9889 estimate D2E/DX2 ! ! D29 D(11,8,16,5) -60.0111 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.9889 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 179.8889 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -60.1111 estimate D2E/DX2 ! ! D33 D(13,12,16,8) 59.8889 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -60.1111 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 59.8889 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 179.8889 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 59.8889 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 179.8889 estimate D2E/DX2 ! ! D39 D(15,12,16,8) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.104103 1.495745 0.000000 2 1 0 -4.460756 2.504556 0.000020 3 1 0 -4.460775 0.991364 -0.873661 4 1 0 -4.460776 0.991330 0.873642 5 6 0 -2.050787 0.043794 0.000000 6 1 0 -0.980787 0.043782 -0.000002 7 1 0 -2.407458 -0.460604 0.873653 8 6 0 -2.050760 2.221683 1.257405 9 1 0 -0.980760 2.221500 1.257502 10 1 0 -2.407255 3.230549 1.257307 11 1 0 -2.407593 1.717397 2.131056 12 6 0 -2.050760 2.221683 -1.257405 13 1 0 -0.980762 2.223364 -1.256427 14 1 0 -2.405835 1.716156 -2.131055 15 1 0 -2.409011 3.229927 -1.258384 16 7 0 -2.564103 1.495726 0.000000 17 8 0 -2.527465 -0.630309 -1.167588 18 1 0 -2.334807 -1.568145 -1.097262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 3.444314 2.732986 2.732969 0.000000 6 H 3.444314 4.262112 3.710998 3.710987 1.070000 7 H 2.732979 3.710989 3.062258 2.514802 1.070000 8 C 2.514809 2.732968 3.444314 2.732987 2.514809 9 H 3.444314 3.711032 4.262112 3.710953 2.732887 10 H 2.733067 2.514897 3.711054 3.062392 3.444314 11 H 2.732888 3.062094 3.710931 2.514722 2.733067 12 C 2.514809 2.732986 2.732968 3.444314 2.514809 13 H 3.444313 3.710537 3.711445 4.262111 2.733877 14 H 2.733878 3.063618 2.515778 3.711651 2.732077 15 H 2.732078 2.513842 3.060868 3.710335 3.444313 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 2.892950 3.863716 2.540454 3.245616 1.430000 18 H 3.704297 4.723408 3.334790 3.867185 1.970533 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.732978 2.732976 0.000000 9 H 2.514712 3.062105 1.070000 0.000000 10 H 3.710947 3.711038 1.070000 1.747303 0.000000 11 H 3.062380 2.514906 1.070000 1.747303 1.747303 12 C 2.732976 3.444314 2.514810 2.733068 2.732888 13 H 2.515787 3.711655 2.732078 2.513930 3.060746 14 H 3.060879 3.710330 3.444314 3.710597 3.711386 15 H 3.711451 4.262112 2.733879 3.063741 2.515692 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 O 2.051796 2.051796 3.773817 4.050454 4.560789 18 H 2.373954 2.261953 4.470787 4.662592 5.345719 11 12 13 14 15 11 H 0.000000 12 C 3.444315 0.000000 13 H 3.710376 1.070000 0.000000 14 H 4.262112 1.070000 1.747303 0.000000 15 H 3.711611 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148263 2.148263 17 O 4.050574 2.892952 3.247096 2.539480 3.863120 18 H 4.606748 3.803830 4.029183 3.443894 4.801350 16 17 18 16 N 0.000000 17 O 2.425826 0.000000 18 H 3.262495 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): 4.4592084 2.5863722 2.5831773 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5137969699 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.384085903 A.U. after 14 cycles NFock= 14 Conv=0.26D-09 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33176 -14.64691 -10.46515 -10.41108 -10.40149 Alpha occ. eigenvalues -- -10.40134 -1.21658 -1.16065 -0.92088 -0.91636 Alpha occ. eigenvalues -- -0.90537 -0.80596 -0.72113 -0.69865 -0.69555 Alpha occ. eigenvalues -- -0.65804 -0.63785 -0.60664 -0.59313 -0.58413 Alpha occ. eigenvalues -- -0.57959 -0.57490 -0.57329 -0.53243 -0.45818 Alpha virt. eigenvalues -- -0.12101 -0.09506 -0.06927 -0.06340 -0.06096 Alpha virt. eigenvalues -- -0.05016 -0.02568 -0.02370 -0.01325 -0.00392 Alpha virt. eigenvalues -- -0.00082 0.00311 0.01408 0.02526 0.04425 Alpha virt. eigenvalues -- 0.05273 0.05459 0.28670 0.28891 0.29290 Alpha virt. eigenvalues -- 0.31534 0.31556 0.36505 0.43609 0.43765 Alpha virt. eigenvalues -- 0.47366 0.51891 0.55321 0.55722 0.59087 Alpha virt. eigenvalues -- 0.62560 0.63402 0.64710 0.67517 0.68101 Alpha virt. eigenvalues -- 0.69559 0.70702 0.71890 0.73466 0.74367 Alpha virt. eigenvalues -- 0.74832 0.75636 0.76531 0.79393 0.79985 Alpha virt. eigenvalues -- 0.84971 0.89128 1.00397 1.05617 1.11475 Alpha virt. eigenvalues -- 1.12983 1.25061 1.25624 1.26931 1.29278 Alpha virt. eigenvalues -- 1.30104 1.41688 1.43760 1.53088 1.58774 Alpha virt. eigenvalues -- 1.59235 1.61024 1.61665 1.63852 1.65103 Alpha virt. eigenvalues -- 1.65368 1.68082 1.76969 1.78551 1.84190 Alpha virt. eigenvalues -- 1.84683 1.85596 1.88360 1.89700 1.90124 Alpha virt. eigenvalues -- 1.91566 1.94685 1.95100 1.96414 1.96489 Alpha virt. eigenvalues -- 1.97542 2.11860 2.13775 2.16604 2.21115 Alpha virt. eigenvalues -- 2.23018 2.24012 2.34841 2.37104 2.40277 Alpha virt. eigenvalues -- 2.43447 2.44843 2.49368 2.49852 2.50977 Alpha virt. eigenvalues -- 2.52316 2.52790 2.57290 2.64518 2.69334 Alpha virt. eigenvalues -- 2.71247 2.72807 2.73166 2.75869 2.76175 Alpha virt. eigenvalues -- 2.77978 2.83073 3.03150 3.09244 3.09952 Alpha virt. eigenvalues -- 3.13613 3.25568 3.25818 3.26504 3.27227 Alpha virt. eigenvalues -- 3.27908 3.30071 3.34263 3.36561 3.78897 Alpha virt. eigenvalues -- 3.94036 4.30159 4.33215 4.34239 4.34289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917902 0.392149 0.392464 0.390391 -0.034929 0.004437 2 H 0.392149 0.501995 -0.023531 -0.025690 0.003463 -0.000111 3 H 0.392464 -0.023531 0.467028 -0.022706 -0.004305 0.000258 4 H 0.390391 -0.025690 -0.022706 0.505304 -0.002084 -0.000074 5 C -0.034929 0.003463 -0.004305 -0.002084 4.693769 0.391087 6 H 0.004437 -0.000111 0.000258 -0.000074 0.391087 0.559226 7 H -0.006359 -0.000053 -0.000164 0.003417 0.388378 -0.044820 8 C -0.038403 -0.002630 0.003135 -0.002474 -0.035533 -0.000558 9 H 0.003576 0.000033 -0.000152 -0.000010 -0.002266 0.003505 10 H -0.002580 0.002614 0.000016 -0.000319 0.002968 -0.000100 11 H -0.002723 -0.000355 0.000001 0.002790 -0.002471 -0.000593 12 C -0.041971 -0.002705 -0.002119 0.003396 -0.036728 -0.006295 13 H 0.003392 0.000025 0.000035 -0.000172 -0.001902 0.003415 14 H -0.002108 -0.000332 0.002475 0.000030 -0.004596 -0.000121 15 H -0.002675 0.002587 -0.000363 0.000026 0.003358 -0.000054 16 N 0.227267 -0.027026 -0.025696 -0.027033 0.223383 -0.036174 17 O 0.000224 0.000181 0.008953 -0.000654 0.239253 -0.037680 18 H 0.000124 0.000000 -0.000234 -0.000022 -0.017608 -0.000440 7 8 9 10 11 12 1 C -0.006359 -0.038403 0.003576 -0.002580 -0.002723 -0.041971 2 H -0.000053 -0.002630 0.000033 0.002614 -0.000355 -0.002705 3 H -0.000164 0.003135 -0.000152 0.000016 0.000001 -0.002119 4 H 0.003417 -0.002474 -0.000010 -0.000319 0.002790 0.003396 5 C 0.388378 -0.035533 -0.002266 0.002968 -0.002471 -0.036728 6 H -0.044820 -0.000558 0.003505 -0.000100 -0.000593 -0.006295 7 H 0.560748 -0.000958 -0.000616 -0.000061 0.003407 0.004345 8 C -0.000958 4.899983 0.391394 0.394344 0.391304 -0.039161 9 H -0.000616 0.391394 0.497384 -0.023874 -0.025058 -0.002736 10 H -0.000061 0.394344 -0.023874 0.487397 -0.023815 -0.002392 11 H 0.003407 0.391304 -0.025058 -0.023815 0.498249 0.003553 12 C 0.004345 -0.039161 -0.002736 -0.002392 0.003553 4.917493 13 H -0.000071 -0.002399 0.002800 -0.000339 -0.000008 0.390386 14 H 0.000231 0.003092 0.000002 0.000022 -0.000152 0.392886 15 H -0.000118 -0.002759 -0.000359 0.002673 0.000032 0.392416 16 N -0.031039 0.237467 -0.027143 -0.025314 -0.026958 0.230507 17 O -0.034419 0.001517 -0.000006 -0.000050 -0.000010 -0.000516 18 H -0.003949 -0.000100 -0.000001 0.000002 -0.000003 0.000058 13 14 15 16 17 18 1 C 0.003392 -0.002108 -0.002675 0.227267 0.000224 0.000124 2 H 0.000025 -0.000332 0.002587 -0.027026 0.000181 0.000000 3 H 0.000035 0.002475 -0.000363 -0.025696 0.008953 -0.000234 4 H -0.000172 0.000030 0.000026 -0.027033 -0.000654 -0.000022 5 C -0.001902 -0.004596 0.003358 0.223383 0.239253 -0.017608 6 H 0.003415 -0.000121 -0.000054 -0.036174 -0.037680 -0.000440 7 H -0.000071 0.000231 -0.000118 -0.031039 -0.034419 -0.003949 8 C -0.002399 0.003092 -0.002759 0.237467 0.001517 -0.000100 9 H 0.002800 0.000002 -0.000359 -0.027143 -0.000006 -0.000001 10 H -0.000339 0.000022 0.002673 -0.025314 -0.000050 0.000002 11 H -0.000008 -0.000152 0.000032 -0.026958 -0.000010 -0.000003 12 C 0.390386 0.392886 0.392416 0.230507 -0.000516 0.000058 13 H 0.503238 -0.022460 -0.025675 -0.027189 -0.000600 -0.000010 14 H -0.022460 0.465808 -0.023665 -0.025211 0.007987 -0.000194 15 H -0.025675 -0.023665 0.502033 -0.026936 0.000121 -0.000001 16 N -0.027189 -0.025211 -0.026936 6.859809 -0.046289 0.003824 17 O -0.000600 0.007987 0.000121 -0.046289 8.095594 0.298425 18 H -0.000010 -0.000194 -0.000001 0.003824 0.298425 0.362470 Mulliken charges: 1 1 C -0.200180 2 H 0.179386 3 H 0.204906 4 H 0.175883 5 C 0.196765 6 H 0.165092 7 H 0.162101 8 C -0.197263 9 H 0.183525 10 H 0.188808 11 H 0.182813 12 C -0.200418 13 H 0.177534 14 H 0.206309 15 H 0.179358 16 N -0.430247 17 O -0.532031 18 H 0.357660 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.359995 5 C 0.523957 8 C 0.357883 12 C 0.362782 16 N -0.430247 17 O -0.174371 Electronic spatial extent (au): = 2032.1965 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.6917 Y= 5.9837 Z= 0.8492 Tot= 13.1613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0822 YY= -15.5291 ZZ= -32.0243 XY= -16.1584 XZ= -2.5256 YZ= 1.1467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.4630 YY= 1.0161 ZZ= -15.4791 XY= -16.1584 XZ= -2.5256 YZ= 1.1467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 162.6231 YYY= -95.7657 ZZZ= 20.3212 XYY= 41.9230 XXY= 9.0326 XXZ= 13.3075 XZZ= 83.3852 YZZ= -33.4356 YYZ= 1.7539 XYZ= -2.0121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.8815 YYYY= -506.3192 ZZZZ= -223.1638 XXXY= 145.2124 XXXZ= -65.6915 YYYX= 244.4281 YYYZ= -3.3792 ZZZX= -51.1012 ZZZY= -12.7496 XXYY= -235.2316 XXZZ= -286.6389 YYZZ= -115.2049 XXYZ= -1.9010 YYXZ= -5.1133 ZZXY= 91.5965 N-N= 2.815137969699D+02 E-N=-1.225389982425D+03 KE= 2.866912946981D+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 0.018983408 -0.000807828 -0.002200919 2 1 -0.000671097 0.014924266 0.000462612 3 1 -0.000405911 -0.007816155 -0.011663388 4 1 -0.001504062 -0.007318760 0.012998780 5 6 -0.014506208 -0.012171590 -0.028740548 6 1 0.017775286 0.009678644 0.002584843 7 1 -0.007729268 0.000397313 0.018604934 8 6 -0.005742305 -0.014410813 -0.017881135 9 1 0.014653823 -0.001224911 -0.002667912 10 1 -0.006603557 0.012447228 -0.003654921 11 1 -0.006516364 -0.008675537 0.010277520 12 6 -0.007496619 -0.010374133 0.014179257 13 1 0.014540674 -0.001700902 0.003127076 14 1 -0.005702992 -0.009713123 -0.008589879 15 1 -0.006519027 0.012868132 0.003953269 16 7 -0.003090093 -0.000578638 -0.004320404 17 8 -0.001178174 0.031420261 0.011141562 18 1 0.001712487 -0.006943456 0.002389256 ------------------------------------------------------------------- Cartesian Forces: Max 0.031420261 RMS 0.010928047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022765847 RMS 0.008100757 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 --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.94569294D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06516174 RMS(Int)= 0.00173382 Iteration 2 RMS(Cart)= 0.00144276 RMS(Int)= 0.00112713 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00112713 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01429 0.00000 0.03649 0.03649 2.05849 R2 2.02201 0.01334 0.00000 0.03406 0.03406 2.05607 R3 2.02201 0.01456 0.00000 0.03718 0.03718 2.05919 R4 2.91018 -0.01640 0.00000 -0.05384 -0.05384 2.85634 R5 2.02201 0.01778 0.00000 0.04537 0.04537 2.06738 R6 2.02201 0.01758 0.00000 0.04487 0.04487 2.06688 R7 2.91018 -0.02241 0.00000 -0.07356 -0.07356 2.83662 R8 2.70231 -0.02277 0.00000 -0.05302 -0.05302 2.64928 R9 2.02201 0.01465 0.00000 0.03740 0.03740 2.05941 R10 2.02201 0.01394 0.00000 0.03558 0.03558 2.05758 R11 2.02201 0.01465 0.00000 0.03740 0.03740 2.05941 R12 2.91018 -0.01837 0.00000 -0.06029 -0.06029 2.84989 R13 2.02201 0.01454 0.00000 0.03712 0.03712 2.05912 R14 2.02201 0.01350 0.00000 0.03445 0.03445 2.05645 R15 2.02201 0.01430 0.00000 0.03651 0.03651 2.05852 R16 2.91018 -0.01628 0.00000 -0.05342 -0.05342 2.85675 R17 1.81414 0.00730 0.00000 0.01272 0.01272 1.82685 A1 1.91063 0.00475 0.00000 0.02825 0.02796 1.93859 A2 1.91063 0.00382 0.00000 0.02049 0.02019 1.93082 A3 1.91063 -0.00449 0.00000 -0.02454 -0.02482 1.88581 A4 1.91063 0.00375 0.00000 0.01990 0.01960 1.93023 A5 1.91063 -0.00442 0.00000 -0.02424 -0.02452 1.88612 A6 1.91063 -0.00340 0.00000 -0.01985 -0.02014 1.89050 A7 1.91063 0.00229 0.00000 0.03286 0.02840 1.93904 A8 1.91063 -0.00312 0.00000 -0.04384 -0.04301 1.86762 A9 1.91063 0.01275 0.00000 0.07204 0.06744 1.97808 A10 1.91063 -0.00298 0.00000 -0.04133 -0.04028 1.87035 A11 1.91063 0.01313 0.00000 0.07698 0.07273 1.98336 A12 1.91063 -0.02208 0.00000 -0.09671 -0.09686 1.81378 A13 1.91063 0.00353 0.00000 0.01816 0.01788 1.92851 A14 1.91063 0.00309 0.00000 0.02023 0.02017 1.93080 A15 1.91063 -0.00260 0.00000 -0.01373 -0.01389 1.89674 A16 1.91063 0.00353 0.00000 0.01822 0.01794 1.92857 A17 1.91063 -0.00497 0.00000 -0.02918 -0.02945 1.88118 A18 1.91063 -0.00259 0.00000 -0.01370 -0.01386 1.89678 A19 1.91063 0.00368 0.00000 0.01944 0.01914 1.92978 A20 1.91063 0.00387 0.00000 0.02099 0.02070 1.93133 A21 1.91063 -0.00342 0.00000 -0.01988 -0.02016 1.89047 A22 1.91063 0.00469 0.00000 0.02782 0.02754 1.93817 A23 1.91063 -0.00431 0.00000 -0.02375 -0.02403 1.88661 A24 1.91063 -0.00452 0.00000 -0.02463 -0.02490 1.88573 A25 1.91063 0.00029 0.00000 -0.00140 -0.00136 1.90927 A26 1.91063 0.00087 0.00000 0.00948 0.00943 1.92007 A27 1.91063 -0.00056 0.00000 0.00082 0.00074 1.91137 A28 1.91063 -0.00152 0.00000 -0.01354 -0.01351 1.89712 A29 1.91063 -0.00007 0.00000 -0.00462 -0.00459 1.90604 A30 1.91063 0.00100 0.00000 0.00925 0.00918 1.91981 A31 1.91114 -0.00325 0.00000 -0.01809 -0.01809 1.89304 D1 3.14157 -0.00034 0.00000 0.00206 0.00206 -3.13955 D2 1.04718 0.00082 0.00000 0.01369 0.01369 1.06087 D3 -1.04722 -0.00060 0.00000 -0.00395 -0.00394 -1.05116 D4 -1.04722 0.00002 0.00000 0.00678 0.00678 -1.04044 D5 3.14157 0.00118 0.00000 0.01841 0.01841 -3.12320 D6 1.04718 -0.00023 0.00000 0.00077 0.00077 1.04795 D7 1.04718 -0.00018 0.00000 0.00415 0.00415 1.05133 D8 -1.04722 0.00098 0.00000 0.01578 0.01578 -1.03144 D9 3.14157 -0.00043 0.00000 -0.00186 -0.00185 3.13972 D10 3.14159 0.00013 0.00000 0.00495 0.00567 -3.13593 D11 -1.04720 0.00044 0.00000 0.00742 0.00814 -1.03906 D12 1.04720 0.00068 0.00000 0.00763 0.00839 1.05559 D13 -1.04720 -0.00080 0.00000 -0.00696 -0.00763 -1.05483 D14 1.04719 -0.00049 0.00000 -0.00449 -0.00515 1.04204 D15 3.14159 -0.00025 0.00000 -0.00428 -0.00490 3.13669 D16 1.04719 -0.00006 0.00000 0.00279 0.00269 1.04988 D17 3.14159 0.00025 0.00000 0.00526 0.00516 -3.13643 D18 -1.04720 0.00049 0.00000 0.00547 0.00541 -1.04179 D19 1.21213 0.00973 0.00000 0.07696 0.08168 1.29381 D20 -0.88226 -0.00893 0.00000 -0.05454 -0.05935 -0.94161 D21 -2.97666 0.00020 0.00000 0.00816 0.00825 -2.96841 D22 3.14140 0.00013 0.00000 -0.00212 -0.00222 3.13918 D23 1.04700 0.00017 0.00000 0.00208 0.00201 1.04902 D24 -1.04739 0.00058 0.00000 0.01036 0.01034 -1.03705 D25 -1.04739 -0.00018 0.00000 -0.00616 -0.00620 -1.05359 D26 3.14140 -0.00014 0.00000 -0.00196 -0.00196 3.13944 D27 1.04700 0.00027 0.00000 0.00632 0.00637 1.05337 D28 1.04700 -0.00049 0.00000 -0.01010 -0.01008 1.03693 D29 -1.04739 -0.00044 0.00000 -0.00590 -0.00584 -1.05323 D30 3.14140 -0.00003 0.00000 0.00238 0.00249 -3.13930 D31 3.13965 0.00037 0.00000 0.00198 0.00198 -3.14156 D32 -1.04914 0.00033 0.00000 -0.00205 -0.00204 -1.05118 D33 1.04526 -0.00097 0.00000 -0.01580 -0.01581 1.02945 D34 -1.04914 0.00014 0.00000 -0.00092 -0.00092 -1.05006 D35 1.04526 0.00011 0.00000 -0.00496 -0.00494 1.04032 D36 3.13965 -0.00119 0.00000 -0.01871 -0.01871 3.12094 D37 1.04526 0.00048 0.00000 0.00353 0.00352 1.04878 D38 3.13965 0.00045 0.00000 -0.00051 -0.00050 3.13915 D39 -1.04914 -0.00085 0.00000 -0.01426 -0.01427 -1.06340 Item Value Threshold Converged? Maximum Force 0.022766 0.000015 NO RMS Force 0.008101 0.000010 NO Maximum Displacement 0.272030 0.000060 NO RMS Displacement 0.065304 0.000040 NO Predicted change in Energy=-1.059045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.071997 1.469895 -0.005907 2 1 0 -4.418578 2.502516 -0.018877 3 1 0 -4.400665 0.935730 -0.894975 4 1 0 -4.414088 0.961430 0.895107 5 6 0 -2.049707 0.071858 0.015987 6 1 0 -0.957143 0.127114 0.026481 7 1 0 -2.428892 -0.398960 0.927486 8 6 0 -2.056326 2.193021 1.232367 9 1 0 -0.966661 2.187836 1.216521 10 1 0 -2.433139 3.214209 1.205337 11 1 0 -2.429954 1.671557 2.113347 12 6 0 -2.056088 2.181592 -1.241260 13 1 0 -0.966731 2.180095 -1.216431 14 1 0 -2.419497 1.633471 -2.108290 15 1 0 -2.439230 3.201286 -1.234240 16 7 0 -2.560562 1.483250 0.000975 17 8 0 -2.566228 -0.486357 -1.161740 18 1 0 -2.409068 -1.440045 -1.143089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089308 0.000000 3 H 1.088024 1.795185 0.000000 4 H 1.089674 1.791740 1.790317 0.000000 5 C 2.458586 3.394239 2.665169 2.674787 0.000000 6 H 3.392112 4.198347 3.655241 3.660746 1.094011 7 H 2.657751 3.643215 2.998441 2.406805 1.093747 8 C 2.473694 2.691027 3.406213 2.681343 2.445190 9 H 3.413632 3.679804 4.221204 3.673164 2.663012 10 H 2.682461 2.438682 3.670686 3.015860 3.381707 11 H 2.688533 3.031748 3.670850 2.434168 2.665059 12 C 2.469109 2.679286 2.677522 3.407789 2.455949 13 H 3.407702 3.667879 3.666563 4.222323 2.671395 14 H 2.679091 3.019472 2.425697 3.667482 2.662317 15 H 2.678142 2.425532 3.015804 3.667579 3.392361 16 N 1.511509 2.119320 2.118603 2.123046 1.501075 17 O 2.725842 3.697391 2.336376 3.121104 1.401941 18 H 3.539246 4.565716 3.110035 3.733822 1.938672 6 7 8 9 10 6 H 0.000000 7 H 1.804054 0.000000 8 C 2.632553 2.636309 0.000000 9 H 2.379676 2.985494 1.089793 0.000000 10 H 3.619174 3.623839 1.088826 1.790007 0.000000 11 H 2.984876 2.386065 1.089793 1.792225 1.790047 12 C 2.652495 3.391415 2.473654 2.688416 2.682220 13 H 2.399928 3.658664 2.680298 2.432964 3.014084 14 H 2.994134 3.653327 3.406608 3.670480 3.671381 15 H 3.638204 4.199397 2.692092 3.033442 2.439619 16 N 2.100169 2.102017 1.508097 2.124739 2.112568 17 O 2.092217 2.095558 3.629162 3.919955 4.394878 18 H 2.435564 2.317657 4.355041 4.561778 5.213229 11 12 13 14 15 11 H 0.000000 12 C 3.413694 0.000000 13 H 3.672473 1.089641 0.000000 14 H 4.221822 1.088229 1.790179 0.000000 15 H 3.680556 1.089322 1.792038 1.795103 0.000000 16 N 2.124767 1.511729 2.123198 2.119307 2.119463 17 O 3.924456 2.717447 3.109879 2.326190 3.690541 18 H 4.504095 3.640121 3.897580 3.221524 4.642323 16 17 18 16 N 0.000000 17 O 2.287201 0.000000 18 H 3.142846 0.966730 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): 4.6025505 2.7828982 2.7788119 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3484361188 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.010931 0.005459 -0.022359 Rot= 0.999993 -0.003348 -0.001017 0.001500 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392246510 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788205 0.001225542 -0.000848909 2 1 -0.000881992 -0.000024861 0.000447063 3 1 -0.000942792 0.000483617 0.001168894 4 1 -0.001170583 0.000292324 0.000310396 5 6 -0.006142755 -0.002989541 -0.012344554 6 1 0.001794797 -0.001013817 0.001116434 7 1 0.000730991 -0.001447826 0.001408334 8 6 -0.001593933 -0.000948214 -0.003343215 9 1 0.000343562 0.000831682 0.000911980 10 1 0.000821158 0.000844356 0.001784695 11 1 0.000200873 0.000798401 0.000990537 12 6 -0.001496749 0.000391037 0.000389922 13 1 0.000466414 0.000824241 -0.000756539 14 1 0.001073381 0.001211499 -0.000106689 15 1 0.000638839 0.000522835 -0.000522586 16 7 -0.000298903 0.006475033 0.003727726 17 8 0.006681334 -0.005634161 0.008601490 18 1 -0.001011848 -0.001842147 -0.002934979 ------------------------------------------------------------------- Cartesian Forces: Max 0.012344554 RMS 0.002938991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014891213 RMS 0.002612197 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= -8.16D-03 DEPred=-1.06D-02 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4425D-01 Trust test= 7.71D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01296 Eigenvalues --- 0.04632 0.04778 0.04819 0.05866 0.05892 Eigenvalues --- 0.05955 0.05956 0.05962 0.05965 0.05969 Eigenvalues --- 0.06309 0.10775 0.13173 0.14313 0.14433 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16641 Eigenvalues --- 0.23938 0.27754 0.28519 0.28519 0.32589 Eigenvalues --- 0.36618 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38467 0.40546 0.55366 RFO step: Lambda=-1.57891853D-03 EMin= 2.29990301D-03 Quartic linear search produced a step of -0.15108. Iteration 1 RMS(Cart)= 0.03276993 RMS(Int)= 0.00049151 Iteration 2 RMS(Cart)= 0.00057345 RMS(Int)= 0.00018428 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00018428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00025 -0.00551 0.00965 0.00414 2.06263 R2 2.05607 -0.00091 -0.00515 0.00642 0.00127 2.05734 R3 2.05919 0.00049 -0.00562 0.01036 0.00474 2.06393 R4 2.85634 0.00218 0.00813 -0.00719 0.00094 2.85728 R5 2.06738 0.00175 -0.00686 0.01527 0.00841 2.07580 R6 2.06688 0.00154 -0.00678 0.01467 0.00789 2.07477 R7 2.83662 0.01281 0.01111 0.01924 0.03035 2.86697 R8 2.64928 -0.00387 0.00801 -0.02111 -0.01310 2.63619 R9 2.05941 0.00033 -0.00565 0.01005 0.00440 2.06381 R10 2.05758 0.00046 -0.00537 0.00991 0.00453 2.06212 R11 2.05941 0.00035 -0.00565 0.01010 0.00445 2.06386 R12 2.84989 0.00092 0.00911 -0.01256 -0.00345 2.84644 R13 2.05912 0.00045 -0.00561 0.01025 0.00465 2.06377 R14 2.05645 -0.00088 -0.00520 0.00657 0.00137 2.05782 R15 2.05852 0.00026 -0.00552 0.00968 0.00416 2.06269 R16 2.85675 0.00241 0.00807 -0.00643 0.00165 2.85840 R17 1.82685 0.00160 -0.00192 0.00553 0.00361 1.83047 A1 1.93859 -0.00091 -0.00422 0.00438 0.00019 1.93878 A2 1.93082 -0.00123 -0.00305 -0.00384 -0.00684 1.92398 A3 1.88581 0.00072 0.00375 -0.00348 0.00031 1.88612 A4 1.93023 -0.00114 -0.00296 0.00025 -0.00268 1.92755 A5 1.88612 0.00165 0.00370 0.00330 0.00703 1.89315 A6 1.89050 0.00108 0.00304 -0.00065 0.00243 1.89293 A7 1.93904 0.00015 -0.00429 -0.01417 -0.01807 1.92096 A8 1.86762 -0.00294 0.00650 -0.02030 -0.01415 1.85347 A9 1.97808 -0.00410 -0.01019 0.00641 -0.00312 1.97496 A10 1.87035 -0.00268 0.00609 -0.01732 -0.01166 1.85869 A11 1.98336 -0.00423 -0.01099 0.00794 -0.00252 1.98084 A12 1.81378 0.01489 0.01463 0.03732 0.05184 1.86561 A13 1.92851 -0.00177 -0.00270 -0.00466 -0.00734 1.92117 A14 1.93080 -0.00110 -0.00305 -0.00017 -0.00322 1.92758 A15 1.89674 0.00112 0.00210 0.00215 0.00425 1.90099 A16 1.92857 -0.00176 -0.00271 -0.00460 -0.00729 1.92128 A17 1.88118 0.00260 0.00445 0.00557 0.01003 1.89121 A18 1.89678 0.00111 0.00209 0.00210 0.00420 1.90098 A19 1.92978 -0.00120 -0.00289 -0.00034 -0.00321 1.92657 A20 1.93133 -0.00120 -0.00313 -0.00338 -0.00646 1.92487 A21 1.89047 0.00107 0.00305 -0.00068 0.00240 1.89287 A22 1.93817 -0.00095 -0.00416 0.00403 -0.00010 1.93807 A23 1.88661 0.00175 0.00363 0.00383 0.00749 1.89410 A24 1.88573 0.00071 0.00376 -0.00346 0.00034 1.88607 A25 1.90927 0.00100 0.00021 0.01416 0.01427 1.92354 A26 1.92007 -0.00062 -0.00143 -0.00907 -0.01047 1.90959 A27 1.91137 -0.00013 -0.00011 0.00198 0.00163 1.91300 A28 1.89712 -0.00053 0.00204 -0.00931 -0.00717 1.88995 A29 1.90604 0.00085 0.00069 0.01181 0.01239 1.91843 A30 1.91981 -0.00055 -0.00139 -0.00934 -0.01070 1.90911 A31 1.89304 0.00590 0.00273 0.02612 0.02885 1.92190 D1 -3.13955 -0.00086 -0.00031 0.00295 0.00262 -3.13693 D2 1.06087 -0.00046 -0.00207 0.01116 0.00911 1.06998 D3 -1.05116 0.00071 0.00060 0.02720 0.02779 -1.02337 D4 -1.04044 -0.00060 -0.00102 0.00808 0.00704 -1.03340 D5 -3.12320 -0.00020 -0.00278 0.01629 0.01353 -3.10968 D6 1.04795 0.00097 -0.00012 0.03233 0.03221 1.08016 D7 1.05133 -0.00041 -0.00063 0.00989 0.00925 1.06058 D8 -1.03144 -0.00001 -0.00238 0.01810 0.01574 -1.01570 D9 3.13972 0.00116 0.00028 0.03414 0.03442 -3.10904 D10 -3.13593 0.00192 -0.00086 0.04374 0.04273 -3.09319 D11 -1.03906 0.00144 -0.00123 0.03552 0.03409 -1.00497 D12 1.05559 0.00096 -0.00127 0.02563 0.02409 1.07967 D13 -1.05483 -0.00085 0.00115 0.00743 0.00882 -1.04601 D14 1.04204 -0.00133 0.00078 -0.00078 0.00017 1.04222 D15 3.13669 -0.00181 0.00074 -0.01068 -0.00983 3.12686 D16 1.04988 0.00056 -0.00041 0.02725 0.02695 1.07683 D17 -3.13643 0.00008 -0.00078 0.01904 0.01830 -3.11813 D18 -1.04179 -0.00040 -0.00082 0.00914 0.00830 -1.03349 D19 1.29381 -0.00366 -0.01234 -0.00245 -0.01562 1.27819 D20 -0.94161 0.00356 0.00897 0.00470 0.01452 -0.92709 D21 -2.96841 -0.00022 -0.00125 -0.00120 -0.00247 -2.97088 D22 3.13918 0.00047 0.00034 0.00278 0.00313 -3.14088 D23 1.04902 -0.00006 -0.00030 -0.00337 -0.00367 1.04535 D24 -1.03705 -0.00045 -0.00156 -0.00654 -0.00810 -1.04515 D25 -1.05359 0.00047 0.00094 0.00161 0.00255 -1.05104 D26 3.13944 -0.00006 0.00030 -0.00455 -0.00425 3.13519 D27 1.05337 -0.00045 -0.00096 -0.00771 -0.00868 1.04469 D28 1.03693 0.00048 0.00152 0.00048 0.00200 1.03893 D29 -1.05323 -0.00005 0.00088 -0.00567 -0.00480 -1.05803 D30 -3.13930 -0.00044 -0.00038 -0.00884 -0.00923 3.13466 D31 -3.14156 -0.00118 -0.00030 -0.03229 -0.03259 3.10904 D32 -1.05118 0.00048 0.00031 -0.00664 -0.00632 -1.05750 D33 1.02945 0.00002 0.00239 -0.01642 -0.01405 1.01540 D34 -1.05006 -0.00101 0.00014 -0.03091 -0.03077 -1.08083 D35 1.04032 0.00065 0.00075 -0.00526 -0.00450 1.03582 D36 3.12094 0.00019 0.00283 -0.01504 -0.01222 3.10872 D37 1.04878 -0.00075 -0.00053 -0.02589 -0.02641 1.02236 D38 3.13915 0.00091 0.00008 -0.00023 -0.00014 3.13901 D39 -1.06340 0.00045 0.00216 -0.01002 -0.00787 -1.07127 Item Value Threshold Converged? Maximum Force 0.014891 0.000015 NO RMS Force 0.002612 0.000010 NO Maximum Displacement 0.129649 0.000060 NO RMS Displacement 0.032574 0.000040 NO Predicted change in Energy=-1.093324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.082273 1.492918 -0.001873 2 1 0 -4.413447 2.532852 -0.017031 3 1 0 -4.436494 0.956244 -0.880379 4 1 0 -4.425894 1.000279 0.910321 5 6 0 -2.056297 0.054781 0.002495 6 1 0 -0.960874 0.124038 0.045788 7 1 0 -2.441164 -0.406292 0.921584 8 6 0 -2.057028 2.181223 1.220211 9 1 0 -0.965079 2.169414 1.204878 10 1 0 -2.420695 3.209995 1.208149 11 1 0 -2.431736 1.661374 2.104599 12 6 0 -2.065283 2.199822 -1.243277 13 1 0 -0.973618 2.210068 -1.214211 14 1 0 -2.416258 1.664127 -2.123995 15 1 0 -2.453968 3.219619 -1.224072 16 7 0 -2.570334 1.482114 -0.011296 17 8 0 -2.521808 -0.554965 -1.162650 18 1 0 -2.352302 -1.508116 -1.130441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091499 0.000000 3 H 1.088698 1.797663 0.000000 4 H 1.092184 1.791345 1.791272 0.000000 5 C 2.484519 3.420142 2.693963 2.707970 0.000000 6 H 3.408699 4.210295 3.691921 3.677170 1.098464 7 H 2.674511 3.661894 3.014119 2.432637 1.097923 8 C 2.463507 2.684608 3.402191 2.664993 2.450426 9 H 3.410395 3.676465 4.227387 3.664817 2.666113 10 H 2.678311 2.435292 3.674886 2.998728 3.397317 11 H 2.681394 3.031166 3.664199 2.416612 2.672253 12 C 2.471648 2.669917 2.702003 3.413118 2.480571 13 H 3.412888 3.656481 3.697976 4.230300 2.701450 14 H 2.703390 3.030304 2.475688 3.699514 2.691008 15 H 2.669577 2.401698 3.028432 3.656446 3.417427 16 N 1.512007 2.121591 2.124711 2.127122 1.517137 17 O 2.824230 3.798073 2.455495 3.215826 1.395010 18 H 3.643168 4.670913 3.237199 3.841424 1.952898 6 7 8 9 10 6 H 0.000000 7 H 1.799869 0.000000 8 C 2.610140 2.632864 0.000000 9 H 2.350972 2.982172 1.092121 0.000000 10 H 3.606285 3.627682 1.091225 1.789313 0.000000 11 H 2.960665 2.382196 1.092149 1.794069 1.789405 12 C 2.681471 3.408774 2.463572 2.684183 2.675118 13 H 2.437064 3.682479 2.664774 2.419446 2.993612 14 H 3.032816 3.682771 3.402961 3.666419 3.673270 15 H 3.663945 4.213221 2.685209 3.036366 2.432468 16 N 2.106653 2.110220 1.506269 2.127982 2.120144 17 O 2.087554 2.091086 3.657974 3.930755 4.450375 18 H 2.446123 2.330820 4.384516 4.571907 5.266332 11 12 13 14 15 11 H 0.000000 12 C 3.410643 0.000000 13 H 3.666288 1.092100 0.000000 14 H 4.228623 1.088952 1.790801 0.000000 15 H 3.675414 1.091526 1.791850 1.797453 0.000000 16 N 2.127994 1.512599 2.127539 2.126114 2.122095 17 O 3.949075 2.793522 3.169378 2.420680 3.775693 18 H 4.529621 3.720742 3.966445 3.324810 4.729755 16 17 18 16 N 0.000000 17 O 2.340440 0.000000 18 H 3.200235 0.968642 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): 4.5736176 2.7191641 2.7102164 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6245200027 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.010850 0.000877 0.006047 Rot= 0.999998 0.001319 0.000792 -0.001620 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393063618 A.U. after 12 cycles NFock= 12 Conv=0.23D-09 -V/T= 2.0097 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 0.000347719 -0.000588168 -0.000134562 2 1 -0.000348861 -0.001447776 -0.000117885 3 1 -0.000142083 0.000261021 0.000541424 4 1 -0.000189264 0.000589865 -0.001129668 5 6 -0.000278092 -0.004510636 -0.003615248 6 1 -0.000672587 -0.000155967 0.000376401 7 1 0.000608466 0.000312430 -0.000464699 8 6 0.000511395 -0.000531087 0.000515396 9 1 -0.001182360 0.000452933 0.000662950 10 1 0.000638693 -0.000908971 0.000579149 11 1 0.000741376 0.001060772 -0.000477399 12 6 0.000030687 -0.000497049 -0.000252049 13 1 -0.001130609 0.000198286 -0.000557305 14 1 0.000473352 0.000558055 0.000358558 15 1 0.000711734 -0.001059997 -0.000614652 16 7 -0.000747484 0.001674710 -0.000057759 17 8 0.001033784 0.003446001 0.004348207 18 1 -0.000405866 0.001145579 0.000039142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510636 RMS 0.001270645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005883065 RMS 0.001045458 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.17D-04 DEPred=-1.09D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.4853D-01 4.1535D-01 Trust test= 7.47D-01 RLast= 1.38D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00233 0.01296 Eigenvalues --- 0.04733 0.04870 0.05045 0.05557 0.05806 Eigenvalues --- 0.05891 0.05892 0.05902 0.05948 0.05965 Eigenvalues --- 0.06334 0.10800 0.13418 0.14287 0.14464 Eigenvalues --- 0.15489 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16398 Eigenvalues --- 0.26581 0.27672 0.28519 0.28596 0.31278 Eigenvalues --- 0.36879 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37295 Eigenvalues --- 0.38486 0.45282 0.55842 RFO step: Lambda=-2.59797686D-04 EMin= 2.28106678D-03 Quartic linear search produced a step of -0.17516. Iteration 1 RMS(Cart)= 0.01800793 RMS(Int)= 0.00018827 Iteration 2 RMS(Cart)= 0.00023859 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00127 -0.00073 -0.00154 -0.00226 2.06037 R2 2.05734 -0.00052 -0.00022 -0.00083 -0.00106 2.05629 R3 2.06393 -0.00115 -0.00083 -0.00108 -0.00191 2.06202 R4 2.85728 0.00032 -0.00016 0.00143 0.00127 2.85854 R5 2.07580 -0.00067 -0.00147 0.00110 -0.00037 2.07543 R6 2.07477 -0.00073 -0.00138 0.00079 -0.00059 2.07418 R7 2.86697 -0.00012 -0.00532 0.00969 0.00437 2.87135 R8 2.63619 -0.00588 0.00229 -0.01548 -0.01319 2.62300 R9 2.06381 -0.00120 -0.00077 -0.00130 -0.00207 2.06174 R10 2.06212 -0.00108 -0.00079 -0.00098 -0.00178 2.06034 R11 2.06386 -0.00115 -0.00078 -0.00117 -0.00195 2.06191 R12 2.84644 0.00132 0.00061 0.00286 0.00347 2.84990 R13 2.06377 -0.00114 -0.00081 -0.00110 -0.00191 2.06186 R14 2.05782 -0.00072 -0.00024 -0.00123 -0.00147 2.05635 R15 2.06269 -0.00125 -0.00073 -0.00149 -0.00222 2.06046 R16 2.85840 0.00052 -0.00029 0.00221 0.00192 2.86032 R17 1.83047 -0.00120 -0.00063 -0.00060 -0.00123 1.82924 A1 1.93878 -0.00059 -0.00003 -0.00340 -0.00343 1.93535 A2 1.92398 -0.00064 0.00120 -0.00443 -0.00325 1.92074 A3 1.88612 0.00100 -0.00005 0.00558 0.00552 1.89163 A4 1.92755 -0.00049 0.00047 -0.00416 -0.00369 1.92386 A5 1.89315 0.00015 -0.00123 0.00263 0.00140 1.89455 A6 1.89293 0.00066 -0.00043 0.00432 0.00389 1.89681 A7 1.92096 -0.00068 0.00317 -0.00561 -0.00240 1.91856 A8 1.85347 0.00136 0.00248 0.00113 0.00366 1.85713 A9 1.97496 0.00147 0.00055 0.00451 0.00507 1.98003 A10 1.85869 0.00118 0.00204 -0.00052 0.00157 1.86026 A11 1.98084 0.00128 0.00044 0.00141 0.00186 1.98270 A12 1.86561 -0.00475 -0.00908 -0.00104 -0.01008 1.85553 A13 1.92117 -0.00074 0.00129 -0.00628 -0.00500 1.91617 A14 1.92758 -0.00078 0.00056 -0.00465 -0.00410 1.92348 A15 1.90099 0.00087 -0.00075 0.00587 0.00511 1.90610 A16 1.92128 -0.00074 0.00128 -0.00631 -0.00504 1.91624 A17 1.89121 0.00060 -0.00176 0.00615 0.00439 1.89560 A18 1.90098 0.00085 -0.00074 0.00571 0.00496 1.90594 A19 1.92657 -0.00053 0.00056 -0.00449 -0.00392 1.92265 A20 1.92487 -0.00059 0.00113 -0.00431 -0.00319 1.92168 A21 1.89287 0.00063 -0.00042 0.00403 0.00361 1.89648 A22 1.93807 -0.00053 0.00002 -0.00291 -0.00289 1.93517 A23 1.89410 0.00027 -0.00131 0.00348 0.00217 1.89627 A24 1.88607 0.00082 -0.00006 0.00471 0.00464 1.89071 A25 1.92354 -0.00070 -0.00250 -0.00552 -0.00803 1.91551 A26 1.90959 0.00047 0.00183 0.00483 0.00666 1.91626 A27 1.91300 0.00004 -0.00029 -0.00130 -0.00162 1.91138 A28 1.88995 0.00034 0.00126 0.00176 0.00303 1.89298 A29 1.91843 -0.00043 -0.00217 -0.00402 -0.00621 1.91222 A30 1.90911 0.00031 0.00187 0.00441 0.00628 1.91539 A31 1.92190 0.00002 -0.00505 0.00931 0.00425 1.92615 D1 -3.13693 0.00052 -0.00046 0.00723 0.00677 -3.13017 D2 1.06998 0.00025 -0.00160 0.00544 0.00385 1.07383 D3 -1.02337 -0.00044 -0.00487 -0.00212 -0.00698 -1.03035 D4 -1.03340 0.00048 -0.00123 0.00790 0.00666 -1.02674 D5 -3.10968 0.00020 -0.00237 0.00612 0.00375 -3.10593 D6 1.08016 -0.00048 -0.00564 -0.00145 -0.00709 1.07308 D7 1.06058 0.00036 -0.00162 0.00692 0.00529 1.06587 D8 -1.01570 0.00008 -0.00276 0.00513 0.00237 -1.01332 D9 -3.10904 -0.00061 -0.00603 -0.00243 -0.00846 -3.11750 D10 -3.09319 -0.00058 -0.00749 -0.02769 -0.03516 -3.12835 D11 -1.00497 -0.00021 -0.00597 -0.02399 -0.02995 -1.03492 D12 1.07967 0.00011 -0.00422 -0.01993 -0.02414 1.05553 D13 -1.04601 -0.00013 -0.00154 -0.03384 -0.03539 -1.08139 D14 1.04222 0.00023 -0.00003 -0.03013 -0.03018 1.01204 D15 3.12686 0.00055 0.00172 -0.02607 -0.02437 3.10249 D16 1.07683 -0.00053 -0.00472 -0.03302 -0.03773 1.03910 D17 -3.11813 -0.00017 -0.00321 -0.02932 -0.03252 3.13253 D18 -1.03349 0.00015 -0.00145 -0.02526 -0.02672 -1.06021 D19 1.27819 0.00077 0.00274 0.00460 0.00736 1.28555 D20 -0.92709 -0.00064 -0.00254 0.00730 0.00474 -0.92235 D21 -2.97088 0.00024 0.00043 0.00782 0.00825 -2.96263 D22 -3.14088 -0.00025 -0.00055 0.00438 0.00383 -3.13705 D23 1.04535 0.00013 0.00064 0.00717 0.00782 1.05316 D24 -1.04515 0.00027 0.00142 0.00842 0.00985 -1.03530 D25 -1.05104 -0.00028 -0.00045 0.00380 0.00334 -1.04769 D26 3.13519 0.00009 0.00074 0.00659 0.00734 -3.14066 D27 1.04469 0.00024 0.00152 0.00784 0.00937 1.05406 D28 1.03893 -0.00032 -0.00035 0.00309 0.00273 1.04166 D29 -1.05803 0.00005 0.00084 0.00588 0.00672 -1.05131 D30 3.13466 0.00020 0.00162 0.00713 0.00875 -3.13977 D31 3.10904 0.00071 0.00571 0.01041 0.01612 3.12516 D32 -1.05750 -0.00042 0.00111 0.00018 0.00129 -1.05621 D33 1.01540 -0.00008 0.00246 0.00259 0.00505 1.02045 D34 -1.08083 0.00058 0.00539 0.00936 0.01475 -1.06608 D35 1.03582 -0.00054 0.00079 -0.00087 -0.00008 1.03574 D36 3.10872 -0.00020 0.00214 0.00154 0.00368 3.11240 D37 1.02236 0.00059 0.00463 0.01061 0.01524 1.03760 D38 3.13901 -0.00054 0.00003 0.00038 0.00041 3.13942 D39 -1.07127 -0.00020 0.00138 0.00279 0.00417 -1.06711 Item Value Threshold Converged? Maximum Force 0.005883 0.000015 NO RMS Force 0.001045 0.000010 NO Maximum Displacement 0.079569 0.000060 NO RMS Displacement 0.018013 0.000040 NO Predicted change in Energy=-1.535629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078740 1.483873 -0.010500 2 1 0 -4.424067 2.517891 -0.028271 3 1 0 -4.422747 0.944783 -0.890891 4 1 0 -4.428893 0.988056 0.896260 5 6 0 -2.050521 0.056799 0.000128 6 1 0 -0.954329 0.122526 0.015440 7 1 0 -2.410851 -0.400841 0.930439 8 6 0 -2.058318 2.184047 1.228545 9 1 0 -0.967338 2.184279 1.218295 10 1 0 -2.427693 3.209850 1.225561 11 1 0 -2.426807 1.661237 2.112527 12 6 0 -2.059593 2.200399 -1.242769 13 1 0 -0.968805 2.208602 -1.218544 14 1 0 -2.411153 1.665723 -2.122913 15 1 0 -2.442446 3.221239 -1.229586 16 7 0 -2.566067 1.486091 -0.008154 17 8 0 -2.551774 -0.545131 -1.145761 18 1 0 -2.394408 -1.499925 -1.121004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090302 0.000000 3 H 1.088139 1.794097 0.000000 4 H 1.091172 1.787505 1.787685 0.000000 5 C 2.479985 3.419283 2.685123 2.706833 0.000000 6 H 3.408208 4.216487 3.677971 3.687490 1.098268 7 H 2.686888 3.673031 3.029137 2.450040 1.097611 8 C 2.471352 2.699594 3.408564 2.675898 2.456472 9 H 3.417796 3.689743 4.233777 3.676549 2.680185 10 H 2.689386 2.456911 3.686480 3.008256 3.403773 11 H 2.695845 3.050561 3.676629 2.437380 2.679187 12 C 2.471608 2.677040 2.699053 3.414498 2.477881 13 H 3.414131 3.667594 3.692467 4.234894 2.699171 14 H 2.697443 3.027464 2.466606 3.694036 2.688120 15 H 2.679938 2.421710 3.036209 3.667737 3.417526 16 N 1.512677 2.125366 2.125912 2.129817 1.519451 17 O 2.781601 3.759836 2.405274 3.169241 1.388033 18 H 3.601840 4.632108 3.184919 3.794540 1.948996 6 7 8 9 10 6 H 0.000000 7 H 1.797941 0.000000 8 C 2.634442 2.625793 0.000000 9 H 2.387018 2.974800 1.091028 0.000000 10 H 3.628603 3.622771 1.090284 1.784512 0.000000 11 H 2.988912 2.376921 1.091118 1.789769 1.784632 12 C 2.668755 3.407736 2.471369 2.692605 2.692051 13 H 2.423764 3.675161 2.678784 2.436961 3.017366 14 H 3.012697 3.686955 3.409607 3.676571 3.687394 15 H 3.656037 4.217365 2.695502 3.040288 2.455217 16 N 2.111294 2.113187 1.508103 2.132505 2.124275 17 O 2.084702 2.085973 3.650923 3.943207 4.442797 18 H 2.449017 2.327375 4.382350 4.591537 5.262077 11 12 13 14 15 11 H 0.000000 12 C 3.418121 0.000000 13 H 3.677147 1.091088 0.000000 14 H 4.235471 1.088176 1.786888 0.000000 15 H 3.688302 1.090351 1.788065 1.794058 0.000000 16 N 2.132453 1.513614 2.130331 2.128021 2.125540 17 O 3.937019 2.790984 3.177126 2.421255 3.768889 18 H 4.522137 3.717436 3.974296 3.320456 4.722658 16 17 18 16 N 0.000000 17 O 2.328136 0.000000 18 H 3.191269 0.967992 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): 4.5682447 2.7316228 2.7216404 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8511901342 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.009593 -0.009246 0.003599 Rot= 0.999999 0.000431 -0.000305 0.001275 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393212577 A.U. after 12 cycles NFock= 12 Conv=0.28D-09 -V/T= 2.0097 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 -0.000069734 -0.000008061 0.000184638 2 1 0.000178701 -0.000327400 -0.000017361 3 1 0.000146008 0.000200339 0.000349610 4 1 0.000169300 0.000193794 -0.000296380 5 6 -0.000072258 -0.001717895 -0.000436944 6 1 -0.000397163 0.000257134 0.000325864 7 1 0.000282777 0.000348289 -0.000127092 8 6 0.000028655 -0.000162428 -0.000208953 9 1 -0.000366240 -0.000121089 -0.000123604 10 1 0.000083001 -0.000313964 -0.000152073 11 1 0.000039358 0.000129911 -0.000445242 12 6 0.000128298 -0.000006781 0.000240721 13 1 -0.000409061 0.000044113 0.000071243 14 1 -0.000013778 -0.000007784 0.000241167 15 1 0.000074623 -0.000386966 -0.000115569 16 7 -0.000249527 0.001128590 0.000288565 17 8 0.000703081 0.000165824 0.000312705 18 1 -0.000256043 0.000584375 -0.000091294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717895 RMS 0.000378136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051688 RMS 0.000264023 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-04 DEPred=-1.54D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1843D-01 Trust test= 9.70D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00293 0.01282 Eigenvalues --- 0.04697 0.04749 0.04929 0.05727 0.05759 Eigenvalues --- 0.05844 0.05863 0.05874 0.05906 0.05916 Eigenvalues --- 0.06260 0.10384 0.13374 0.14256 0.14470 Eigenvalues --- 0.15147 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.17148 Eigenvalues --- 0.24814 0.27569 0.28519 0.28797 0.33692 Eigenvalues --- 0.36663 0.36934 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37297 Eigenvalues --- 0.37409 0.42197 0.55460 RFO step: Lambda=-9.82778627D-05 EMin= 2.28192384D-03 Quartic linear search produced a step of -0.07336. Iteration 1 RMS(Cart)= 0.02286130 RMS(Int)= 0.00037865 Iteration 2 RMS(Cart)= 0.00043037 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06037 -0.00037 0.00017 -0.00150 -0.00134 2.05904 R2 2.05629 -0.00043 0.00008 -0.00134 -0.00127 2.05502 R3 2.06202 -0.00039 0.00014 -0.00139 -0.00125 2.06077 R4 2.85854 -0.00042 -0.00009 -0.00091 -0.00100 2.85755 R5 2.07543 -0.00038 0.00003 -0.00055 -0.00052 2.07491 R6 2.07418 -0.00035 0.00004 -0.00058 -0.00054 2.07364 R7 2.87135 0.00043 -0.00032 0.00462 0.00430 2.87565 R8 2.62300 -0.00067 0.00097 -0.00740 -0.00643 2.61657 R9 2.06174 -0.00037 0.00015 -0.00141 -0.00125 2.06049 R10 2.06034 -0.00032 0.00013 -0.00118 -0.00105 2.05928 R11 2.06191 -0.00044 0.00014 -0.00153 -0.00139 2.06052 R12 2.84990 -0.00105 -0.00025 -0.00233 -0.00258 2.84732 R13 2.06186 -0.00041 0.00014 -0.00144 -0.00130 2.06056 R14 2.05635 -0.00019 0.00011 -0.00090 -0.00079 2.05556 R15 2.06046 -0.00039 0.00016 -0.00154 -0.00138 2.05909 R16 2.86032 -0.00060 -0.00014 -0.00118 -0.00132 2.85900 R17 1.82924 -0.00062 0.00009 -0.00129 -0.00120 1.82804 A1 1.93535 0.00004 0.00025 -0.00110 -0.00085 1.93450 A2 1.92074 0.00006 0.00024 -0.00139 -0.00115 1.91959 A3 1.89163 -0.00009 -0.00040 0.00155 0.00114 1.89278 A4 1.92386 0.00003 0.00027 -0.00124 -0.00097 1.92289 A5 1.89455 0.00001 -0.00010 0.00100 0.00090 1.89545 A6 1.89681 -0.00005 -0.00029 0.00131 0.00103 1.89784 A7 1.91856 -0.00012 0.00018 -0.00306 -0.00289 1.91567 A8 1.85713 -0.00014 -0.00027 -0.00225 -0.00252 1.85461 A9 1.98003 0.00027 -0.00037 0.00255 0.00217 1.98220 A10 1.86026 0.00004 -0.00012 -0.00001 -0.00012 1.86014 A11 1.98270 0.00055 -0.00014 0.00594 0.00580 1.98850 A12 1.85553 -0.00068 0.00074 -0.00392 -0.00318 1.85235 A13 1.91617 0.00016 0.00037 -0.00143 -0.00107 1.91510 A14 1.92348 0.00017 0.00030 -0.00081 -0.00051 1.92297 A15 1.90610 -0.00019 -0.00038 0.00108 0.00071 1.90681 A16 1.91624 0.00016 0.00037 -0.00136 -0.00099 1.91525 A17 1.89560 -0.00015 -0.00032 0.00138 0.00105 1.89666 A18 1.90594 -0.00016 -0.00036 0.00121 0.00085 1.90679 A19 1.92265 0.00013 0.00029 -0.00102 -0.00073 1.92192 A20 1.92168 0.00000 0.00023 -0.00117 -0.00094 1.92074 A21 1.89648 -0.00003 -0.00026 0.00146 0.00119 1.89767 A22 1.93517 0.00001 0.00021 -0.00134 -0.00113 1.93405 A23 1.89627 -0.00025 -0.00016 -0.00039 -0.00055 1.89571 A24 1.89071 0.00014 -0.00034 0.00260 0.00226 1.89297 A25 1.91551 0.00011 0.00059 -0.00130 -0.00071 1.91480 A26 1.91626 -0.00010 -0.00049 0.00193 0.00144 1.91769 A27 1.91138 0.00006 0.00012 -0.00009 0.00003 1.91141 A28 1.89298 0.00005 -0.00022 0.00103 0.00081 1.89379 A29 1.91222 -0.00020 0.00046 -0.00355 -0.00310 1.90913 A30 1.91539 0.00007 -0.00046 0.00198 0.00152 1.91692 A31 1.92615 0.00025 -0.00031 0.00465 0.00434 1.93049 D1 -3.13017 0.00008 -0.00050 0.00972 0.00922 -3.12095 D2 1.07383 0.00001 -0.00028 0.00807 0.00779 1.08162 D3 -1.03035 -0.00005 0.00051 0.00448 0.00499 -1.02536 D4 -1.02674 0.00008 -0.00049 0.00988 0.00940 -1.01734 D5 -3.10593 0.00000 -0.00028 0.00824 0.00797 -3.09796 D6 1.07308 -0.00006 0.00052 0.00465 0.00517 1.07825 D7 1.06587 0.00009 -0.00039 0.00973 0.00935 1.07521 D8 -1.01332 0.00002 -0.00017 0.00809 0.00792 -1.00540 D9 -3.11750 -0.00004 0.00062 0.00450 0.00512 -3.11238 D10 -3.12835 0.00019 0.00258 0.04547 0.04805 -3.08031 D11 -1.03492 0.00016 0.00220 0.04767 0.04986 -0.98505 D12 1.05553 0.00016 0.00177 0.04860 0.05037 1.10590 D13 -1.08139 0.00000 0.00260 0.04085 0.04345 -1.03795 D14 1.01204 -0.00003 0.00221 0.04305 0.04526 1.05730 D15 3.10249 -0.00003 0.00179 0.04398 0.04577 -3.13493 D16 1.03910 0.00030 0.00277 0.04571 0.04848 1.08758 D17 3.13253 0.00028 0.00239 0.04791 0.05030 -3.10036 D18 -1.06021 0.00028 0.00196 0.04885 0.05080 -1.00940 D19 1.28555 0.00039 -0.00054 0.00903 0.00850 1.29405 D20 -0.92235 -0.00014 -0.00035 0.00596 0.00560 -0.91675 D21 -2.96263 -0.00006 -0.00060 0.00520 0.00460 -2.95803 D22 -3.13705 -0.00001 -0.00028 -0.00959 -0.00987 3.13627 D23 1.05316 -0.00012 -0.00057 -0.00977 -0.01034 1.04282 D24 -1.03530 0.00004 -0.00072 -0.00724 -0.00796 -1.04326 D25 -1.04769 -0.00002 -0.00025 -0.00987 -0.01012 -1.05781 D26 -3.14066 -0.00013 -0.00054 -0.01006 -0.01059 3.13193 D27 1.05406 0.00004 -0.00069 -0.00753 -0.00821 1.04584 D28 1.04166 -0.00001 -0.00020 -0.01000 -0.01020 1.03146 D29 -1.05131 -0.00012 -0.00049 -0.01018 -0.01067 -1.06198 D30 -3.13977 0.00005 -0.00064 -0.00765 -0.00829 3.13512 D31 3.12516 -0.00005 -0.00118 -0.01193 -0.01311 3.11205 D32 -1.05621 0.00000 -0.00009 -0.01578 -0.01587 -1.07209 D33 1.02045 -0.00001 -0.00037 -0.01548 -0.01585 1.00460 D34 -1.06608 -0.00006 -0.00108 -0.01253 -0.01361 -1.07969 D35 1.03574 -0.00001 0.00001 -0.01639 -0.01638 1.01936 D36 3.11240 -0.00002 -0.00027 -0.01609 -0.01636 3.09604 D37 1.03760 -0.00011 -0.00112 -0.01285 -0.01397 1.02363 D38 3.13942 -0.00006 -0.00003 -0.01671 -0.01674 3.12268 D39 -1.06711 -0.00007 -0.00031 -0.01641 -0.01672 -1.08382 Item Value Threshold Converged? Maximum Force 0.001052 0.000015 NO RMS Force 0.000264 0.000010 NO Maximum Displacement 0.092319 0.000060 NO RMS Displacement 0.022861 0.000040 NO Predicted change in Energy=-5.190948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.080906 1.487378 0.000241 2 1 0 -4.424881 2.520896 -0.026997 3 1 0 -4.430991 0.940035 -0.871794 4 1 0 -4.428810 1.002730 0.913091 5 6 0 -2.056791 0.053051 0.003590 6 1 0 -0.962397 0.117898 0.064293 7 1 0 -2.451731 -0.415402 0.913917 8 6 0 -2.052043 2.185442 1.226009 9 1 0 -0.961796 2.173853 1.214999 10 1 0 -2.409050 3.214997 1.217905 11 1 0 -2.424676 1.673493 2.113694 12 6 0 -2.066596 2.191726 -1.244944 13 1 0 -0.976623 2.209923 -1.220359 14 1 0 -2.412022 1.644781 -2.119440 15 1 0 -2.457286 3.208897 -1.245231 16 7 0 -2.568766 1.486045 -0.004478 17 8 0 -2.513023 -0.525088 -1.168933 18 1 0 -2.366161 -1.481156 -1.156764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089595 0.000000 3 H 1.087469 1.792440 0.000000 4 H 1.090512 1.785668 1.785987 0.000000 5 C 2.480796 3.420386 2.681392 2.712113 0.000000 6 H 3.406564 4.215629 3.685554 3.676874 1.097993 7 H 2.666382 3.660667 2.990559 2.433093 1.097325 8 C 2.471050 2.704240 3.407522 2.673153 2.457930 9 H 3.416978 3.695396 4.232296 3.671902 2.676626 10 H 2.694897 2.468832 3.691956 3.011057 3.405370 11 H 2.691546 3.049831 3.671021 2.430622 2.685835 12 C 2.470635 2.674557 2.701173 3.413339 2.476462 13 H 3.412991 3.662144 3.696859 4.233972 2.704979 14 H 2.702407 3.032738 2.475788 3.698096 2.677135 15 H 2.674130 2.414305 3.030298 3.662299 3.417501 16 N 1.512148 2.125226 2.125616 2.129622 1.521727 17 O 2.806287 3.773226 2.431764 3.215477 1.384631 18 H 3.618178 4.640164 3.194823 3.835167 1.948313 6 7 8 9 10 6 H 0.000000 7 H 1.795657 0.000000 8 C 2.609913 2.649819 0.000000 9 H 2.356072 3.002465 1.090364 0.000000 10 H 3.607720 3.643354 1.089726 1.782845 0.000000 11 H 2.959422 2.409082 1.090382 1.788304 1.782952 12 C 2.689632 3.406777 2.471003 2.696706 2.688863 13 H 2.455015 3.690990 2.672422 2.435670 3.001192 14 H 3.033393 3.667041 3.407922 3.674447 3.688287 15 H 3.674754 4.218708 2.705311 3.059500 2.463616 16 N 2.111155 2.114863 1.506737 2.131328 2.123442 17 O 2.082959 2.086637 3.646261 3.920934 4.438022 18 H 2.453265 2.330424 4.384087 4.577837 5.262580 11 12 13 14 15 11 H 0.000000 12 C 3.417197 0.000000 13 H 3.674305 1.090402 0.000000 14 H 4.233250 1.087756 1.785526 0.000000 15 H 3.693359 1.089621 1.786317 1.792415 0.000000 16 N 2.131326 1.512917 2.130090 2.126695 2.126056 17 O 3.951861 2.754297 3.137428 2.371075 3.735180 18 H 4.544351 3.686134 3.944481 3.271136 4.691773 16 17 18 16 N 0.000000 17 O 2.324590 0.000000 18 H 3.189529 0.967359 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): 4.5711501 2.7364182 2.7265491 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0259584998 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.015293 0.020113 -0.007152 Rot= 0.999997 -0.001472 0.000272 -0.001793 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393212168 A.U. after 11 cycles NFock= 11 Conv=0.73D-09 -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 0.000150379 -0.000021756 0.000307272 2 1 0.000026430 0.000126602 -0.000103065 3 1 0.000171120 -0.000073459 -0.000331869 4 1 0.000162876 -0.000000646 0.000141376 5 6 0.000738815 0.000411395 0.000895997 6 1 -0.000076752 0.000141851 -0.000077478 7 1 -0.000003897 0.000140057 -0.000058975 8 6 -0.000126989 0.000077679 -0.000039739 9 1 0.000031160 -0.000094631 -0.000224048 10 1 -0.000204892 0.000040238 -0.000183417 11 1 -0.000111993 -0.000267471 -0.000033361 12 6 0.000174711 0.000230430 -0.000198934 13 1 0.000093356 -0.000135785 0.000163602 14 1 -0.000044329 0.000091207 0.000135126 15 1 -0.000130805 0.000091630 0.000295081 16 7 -0.000097314 0.000293816 0.000133528 17 8 -0.000553502 -0.001042631 -0.000934684 18 1 -0.000198375 -0.000008526 0.000113587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042631 RMS 0.000301440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379842 RMS 0.000264327 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 4.09D-07 DEPred=-5.19D-05 R=-7.89D-03 Trust test=-7.89D-03 RLast= 1.57D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00549 0.01213 Eigenvalues --- 0.04631 0.04806 0.04886 0.05727 0.05828 Eigenvalues --- 0.05836 0.05862 0.05871 0.05885 0.05977 Eigenvalues --- 0.06209 0.09907 0.13356 0.14340 0.14515 Eigenvalues --- 0.14939 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.16273 0.17407 Eigenvalues --- 0.23226 0.27538 0.28567 0.28736 0.34708 Eigenvalues --- 0.35931 0.37133 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37255 0.37307 Eigenvalues --- 0.37369 0.44449 0.55403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.45112215D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49425 0.50575 Iteration 1 RMS(Cart)= 0.01306926 RMS(Int)= 0.00010739 Iteration 2 RMS(Cart)= 0.00014327 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00011 0.00068 -0.00056 0.00012 2.05915 R2 2.05502 0.00025 0.00064 -0.00041 0.00023 2.05525 R3 2.06077 0.00007 0.00063 -0.00060 0.00003 2.06080 R4 2.85755 -0.00051 0.00050 -0.00157 -0.00107 2.85648 R5 2.07491 -0.00007 0.00026 -0.00052 -0.00026 2.07465 R6 2.07364 -0.00011 0.00027 -0.00055 -0.00028 2.07336 R7 2.87565 0.00031 -0.00218 0.00237 0.00019 2.87584 R8 2.61657 0.00138 0.00325 -0.00102 0.00223 2.61880 R9 2.06049 0.00003 0.00063 -0.00063 0.00000 2.06049 R10 2.05928 0.00011 0.00053 -0.00044 0.00009 2.05938 R11 2.06052 0.00014 0.00070 -0.00060 0.00010 2.06063 R12 2.84732 -0.00065 0.00131 -0.00291 -0.00161 2.84571 R13 2.06056 0.00009 0.00066 -0.00060 0.00006 2.06062 R14 2.05556 -0.00014 0.00040 -0.00057 -0.00017 2.05539 R15 2.05909 0.00013 0.00070 -0.00057 0.00013 2.05922 R16 2.85900 -0.00016 0.00067 -0.00127 -0.00060 2.85840 R17 1.82804 -0.00002 0.00061 -0.00071 -0.00010 1.82794 A1 1.93450 0.00011 0.00043 -0.00018 0.00025 1.93475 A2 1.91959 0.00014 0.00058 0.00027 0.00085 1.92044 A3 1.89278 -0.00001 -0.00058 0.00014 -0.00044 1.89234 A4 1.92289 0.00029 0.00049 0.00070 0.00119 1.92408 A5 1.89545 -0.00035 -0.00046 -0.00078 -0.00124 1.89421 A6 1.89784 -0.00019 -0.00052 -0.00017 -0.00069 1.89715 A7 1.91567 0.00015 0.00146 -0.00121 0.00026 1.91593 A8 1.85461 -0.00021 0.00127 -0.00155 -0.00027 1.85434 A9 1.98220 0.00004 -0.00110 0.00245 0.00136 1.98356 A10 1.86014 -0.00041 0.00006 -0.00179 -0.00173 1.85841 A11 1.98850 -0.00037 -0.00294 0.00167 -0.00126 1.98724 A12 1.85235 0.00079 0.00161 -0.00008 0.00153 1.85388 A13 1.91510 0.00026 0.00054 0.00071 0.00125 1.91635 A14 1.92297 0.00024 0.00026 0.00076 0.00102 1.92399 A15 1.90681 -0.00025 -0.00036 -0.00080 -0.00116 1.90565 A16 1.91525 0.00026 0.00050 0.00069 0.00119 1.91644 A17 1.89666 -0.00026 -0.00053 -0.00061 -0.00115 1.89551 A18 1.90679 -0.00027 -0.00043 -0.00078 -0.00121 1.90558 A19 1.92192 0.00014 0.00037 0.00058 0.00095 1.92287 A20 1.92074 0.00025 0.00048 0.00029 0.00076 1.92150 A21 1.89767 -0.00024 -0.00060 -0.00032 -0.00092 1.89675 A22 1.93405 0.00017 0.00057 0.00007 0.00064 1.93469 A23 1.89571 0.00007 0.00028 -0.00033 -0.00005 1.89567 A24 1.89297 -0.00041 -0.00114 -0.00032 -0.00147 1.89150 A25 1.91480 -0.00019 0.00036 -0.00035 0.00001 1.91481 A26 1.91769 0.00008 -0.00073 -0.00022 -0.00095 1.91675 A27 1.91141 0.00004 -0.00002 0.00053 0.00052 1.91193 A28 1.89379 -0.00003 -0.00041 -0.00001 -0.00042 1.89336 A29 1.90913 0.00035 0.00157 0.00053 0.00210 1.91122 A30 1.91692 -0.00025 -0.00077 -0.00049 -0.00126 1.91566 A31 1.93049 -0.00004 -0.00220 0.00178 -0.00042 1.93007 D1 -3.12095 -0.00009 -0.00466 0.00679 0.00212 -3.11882 D2 1.08162 0.00002 -0.00394 0.00715 0.00321 1.08483 D3 -1.02536 0.00025 -0.00253 0.00755 0.00503 -1.02033 D4 -1.01734 -0.00018 -0.00475 0.00619 0.00144 -1.01590 D5 -3.09796 -0.00007 -0.00403 0.00656 0.00253 -3.09543 D6 1.07825 0.00017 -0.00261 0.00696 0.00435 1.08259 D7 1.07521 -0.00015 -0.00473 0.00648 0.00175 1.07696 D8 -1.00540 -0.00004 -0.00400 0.00684 0.00284 -1.00257 D9 -3.11238 0.00019 -0.00259 0.00725 0.00466 -3.10773 D10 -3.08031 0.00005 -0.02430 -0.00006 -0.02436 -3.10467 D11 -0.98505 0.00001 -0.02522 -0.00054 -0.02576 -1.01082 D12 1.10590 -0.00011 -0.02548 -0.00083 -0.02631 1.07960 D13 -1.03795 -0.00008 -0.02197 -0.00305 -0.02503 -1.06297 D14 1.05730 -0.00012 -0.02289 -0.00354 -0.02643 1.03088 D15 -3.13493 -0.00023 -0.02315 -0.00382 -0.02697 3.12129 D16 1.08758 -0.00031 -0.02452 -0.00208 -0.02659 1.06098 D17 -3.10036 -0.00035 -0.02544 -0.00256 -0.02799 -3.12835 D18 -1.00940 -0.00046 -0.02569 -0.00285 -0.02854 -1.03794 D19 1.29405 0.00001 -0.00430 0.00884 0.00454 1.29859 D20 -0.91675 0.00009 -0.00283 0.00692 0.00409 -0.91266 D21 -2.95803 0.00029 -0.00233 0.00823 0.00591 -2.95212 D22 3.13627 -0.00003 0.00499 0.00003 0.00502 3.14129 D23 1.04282 0.00018 0.00523 0.00059 0.00583 1.04865 D24 -1.04326 -0.00008 0.00403 0.00025 0.00427 -1.03899 D25 -1.05781 -0.00001 0.00512 0.00006 0.00517 -1.05264 D26 3.13193 0.00020 0.00536 0.00062 0.00598 3.13791 D27 1.04584 -0.00007 0.00415 0.00027 0.00442 1.05027 D28 1.03146 -0.00001 0.00516 0.00007 0.00522 1.03669 D29 -1.06198 0.00020 0.00540 0.00063 0.00603 -1.05595 D30 3.13512 -0.00007 0.00419 0.00028 0.00447 3.13959 D31 3.11205 -0.00002 0.00663 -0.00202 0.00461 3.11666 D32 -1.07209 -0.00001 0.00803 -0.00179 0.00624 -1.06584 D33 1.00460 0.00002 0.00802 -0.00178 0.00624 1.01084 D34 -1.07969 0.00005 0.00689 -0.00170 0.00519 -1.07450 D35 1.01936 0.00006 0.00829 -0.00147 0.00682 1.02618 D36 3.09604 0.00008 0.00827 -0.00146 0.00682 3.10286 D37 1.02363 0.00005 0.00707 -0.00199 0.00508 1.02870 D38 3.12268 0.00006 0.00847 -0.00176 0.00670 3.12938 D39 -1.08382 0.00009 0.00845 -0.00175 0.00670 -1.07712 Item Value Threshold Converged? Maximum Force 0.001380 0.000015 NO RMS Force 0.000264 0.000010 NO Maximum Displacement 0.049031 0.000060 NO RMS Displacement 0.013075 0.000040 NO Predicted change in Energy=-3.252002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078536 1.485149 -0.005436 2 1 0 -4.423813 2.518252 -0.034303 3 1 0 -4.424415 0.936806 -0.878671 4 1 0 -4.426988 1.000163 0.907043 5 6 0 -2.052446 0.054254 0.000688 6 1 0 -0.957301 0.121518 0.038347 7 1 0 -2.427966 -0.406619 0.922848 8 6 0 -2.055915 2.183620 1.226413 9 1 0 -0.965620 2.178337 1.215144 10 1 0 -2.420144 3.210713 1.221258 11 1 0 -2.426489 1.664657 2.110950 12 6 0 -2.062526 2.197965 -1.242493 13 1 0 -0.972512 2.213021 -1.216285 14 1 0 -2.409168 1.657205 -2.120237 15 1 0 -2.451269 3.215931 -1.235527 16 7 0 -2.566953 1.486454 -0.006669 17 8 0 -2.533666 -0.535870 -1.157177 18 1 0 -2.388826 -1.492057 -1.137095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089657 0.000000 3 H 1.087590 1.792743 0.000000 4 H 1.090526 1.786263 1.786839 0.000000 5 C 2.480430 3.419925 2.679255 2.711949 0.000000 6 H 3.406393 4.215011 3.677839 3.683120 1.097855 7 H 2.676728 3.668025 3.006005 2.444457 1.097177 8 C 2.469071 2.703391 3.405249 2.669186 2.456951 9 H 3.414757 3.692662 4.229506 3.669344 2.677278 10 H 2.689352 2.463864 3.687473 3.002113 3.404148 11 H 2.690831 3.052873 3.668693 2.427538 2.680766 12 C 2.470368 2.671700 2.702113 3.412611 2.478124 13 H 3.412233 3.660836 3.695720 4.232368 2.703249 14 H 2.699773 3.025114 2.474204 3.696988 2.682354 15 H 2.675206 2.412596 3.035632 3.661105 3.418111 16 N 1.511584 2.124453 2.124304 2.128633 1.521830 17 O 2.792426 3.763131 2.412731 3.194537 1.385810 18 H 3.605486 4.630324 3.179588 3.813629 1.949047 6 7 8 9 10 6 H 0.000000 7 H 1.795585 0.000000 8 C 2.621205 2.634371 0.000000 9 H 2.369689 2.984274 1.090365 0.000000 10 H 3.616948 3.629628 1.089775 1.783669 0.000000 11 H 2.972453 2.387839 1.090437 1.788987 1.783782 12 C 2.678377 3.406774 2.468957 2.691387 2.687679 13 H 2.439000 3.681949 2.672339 2.431686 3.005435 14 H 3.020883 3.676967 3.406166 3.671535 3.684982 15 H 3.664708 4.216870 2.698726 3.047875 2.456988 16 N 2.110937 2.113538 1.505886 2.129741 2.121893 17 O 2.084793 2.086715 3.647653 3.931105 4.439225 18 H 2.456533 2.328749 4.382648 4.585885 5.261070 11 12 13 14 15 11 H 0.000000 12 C 3.415035 0.000000 13 H 3.672226 1.090432 0.000000 14 H 4.231229 1.087665 1.786068 0.000000 15 H 3.688627 1.089690 1.786874 1.792794 0.000000 16 N 2.129741 1.512599 2.129157 2.126316 2.124750 17 O 3.941378 2.775447 3.161819 2.398450 3.753523 18 H 4.529466 3.705920 3.967345 3.299217 4.709431 16 17 18 16 N 0.000000 17 O 2.326922 0.000000 18 H 3.190787 0.967304 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): 4.5735305 2.7347119 2.7250344 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0154642771 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.007602 -0.010580 0.002926 Rot= 0.999999 0.000652 -0.000146 0.000929 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393244400 A.U. after 10 cycles NFock= 10 Conv=0.94D-09 -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 -0.000039548 -0.000068957 0.000044638 2 1 0.000006140 0.000081634 -0.000006970 3 1 -0.000000654 0.000008479 -0.000079666 4 1 0.000032075 -0.000026140 0.000052013 5 6 0.000100773 0.000064061 0.000477030 6 1 -0.000037049 0.000064282 -0.000127190 7 1 -0.000007102 -0.000023117 -0.000053947 8 6 0.000041162 0.000027679 0.000058181 9 1 0.000062170 -0.000012006 -0.000007459 10 1 -0.000034933 0.000040437 -0.000028155 11 1 -0.000013706 -0.000037776 0.000039694 12 6 0.000085555 -0.000062855 -0.000015158 13 1 0.000046304 -0.000031287 0.000037059 14 1 -0.000061495 -0.000035470 -0.000055798 15 1 -0.000053053 0.000053308 0.000030155 16 7 -0.000123141 0.000094564 -0.000017491 17 8 0.000121646 -0.000094210 -0.000466242 18 1 -0.000125146 -0.000042628 0.000119306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477030 RMS 0.000108656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347217 RMS 0.000055799 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.22D-05 DEPred=-3.25D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 4.2426D-01 2.5278D-01 Trust test= 9.91D-01 RLast= 8.43D-02 DXMaxT set to 2.53D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00237 0.00595 0.01038 Eigenvalues --- 0.04680 0.04901 0.04967 0.05754 0.05846 Eigenvalues --- 0.05867 0.05870 0.05877 0.05906 0.06173 Eigenvalues --- 0.06462 0.10238 0.13365 0.14450 0.14746 Eigenvalues --- 0.15378 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16073 0.16258 0.17398 Eigenvalues --- 0.24268 0.27552 0.28605 0.28902 0.34402 Eigenvalues --- 0.36697 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37277 0.37354 Eigenvalues --- 0.37557 0.44199 0.55422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.37360885D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89910 0.04008 0.06082 Iteration 1 RMS(Cart)= 0.00168951 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00008 0.00007 0.00004 0.00011 2.05926 R2 2.05525 0.00006 0.00005 0.00007 0.00012 2.05537 R3 2.06080 0.00004 0.00007 -0.00004 0.00003 2.06083 R4 2.85648 0.00000 0.00017 -0.00026 -0.00009 2.85639 R5 2.07465 -0.00004 0.00006 -0.00022 -0.00016 2.07448 R6 2.07336 -0.00003 0.00006 -0.00022 -0.00016 2.07320 R7 2.87584 0.00005 -0.00028 0.00060 0.00032 2.87616 R8 2.61880 0.00035 0.00017 0.00051 0.00067 2.61947 R9 2.06049 0.00006 0.00008 -0.00001 0.00007 2.06056 R10 2.05938 0.00005 0.00005 0.00001 0.00006 2.05944 R11 2.06063 0.00005 0.00007 -0.00001 0.00006 2.06069 R12 2.84571 0.00008 0.00032 -0.00019 0.00013 2.84585 R13 2.06062 0.00005 0.00007 -0.00003 0.00004 2.06066 R14 2.05539 0.00008 0.00007 0.00006 0.00012 2.05551 R15 2.05922 0.00007 0.00007 0.00002 0.00009 2.05931 R16 2.85840 -0.00003 0.00014 -0.00025 -0.00011 2.85829 R17 1.82794 0.00003 0.00008 -0.00011 -0.00002 1.82792 A1 1.93475 0.00001 0.00003 -0.00014 -0.00012 1.93463 A2 1.92044 0.00004 -0.00002 0.00024 0.00022 1.92066 A3 1.89234 -0.00004 -0.00002 -0.00015 -0.00017 1.89216 A4 1.92408 0.00005 -0.00006 0.00051 0.00045 1.92453 A5 1.89421 -0.00001 0.00007 -0.00023 -0.00016 1.89404 A6 1.89715 -0.00006 0.00001 -0.00025 -0.00024 1.89691 A7 1.91593 0.00006 0.00015 0.00043 0.00058 1.91651 A8 1.85434 -0.00004 0.00018 -0.00046 -0.00028 1.85406 A9 1.98356 -0.00009 -0.00027 -0.00029 -0.00056 1.98300 A10 1.85841 -0.00002 0.00018 -0.00021 -0.00002 1.85839 A11 1.98724 -0.00002 -0.00023 0.00027 0.00005 1.98729 A12 1.85388 0.00011 0.00004 0.00018 0.00022 1.85410 A13 1.91635 0.00003 -0.00006 0.00022 0.00016 1.91651 A14 1.92399 0.00001 -0.00007 0.00012 0.00005 1.92404 A15 1.90565 -0.00001 0.00007 -0.00012 -0.00005 1.90560 A16 1.91644 0.00002 -0.00006 0.00020 0.00014 1.91658 A17 1.89551 -0.00005 0.00005 -0.00034 -0.00029 1.89522 A18 1.90558 0.00000 0.00007 -0.00009 -0.00002 1.90556 A19 1.92287 0.00004 -0.00005 0.00036 0.00031 1.92317 A20 1.92150 0.00005 -0.00002 0.00033 0.00031 1.92180 A21 1.89675 -0.00005 0.00002 -0.00029 -0.00027 1.89649 A22 1.93469 0.00002 0.00000 0.00000 0.00001 1.93469 A23 1.89567 -0.00001 0.00004 -0.00006 -0.00002 1.89564 A24 1.89150 -0.00005 0.00001 -0.00036 -0.00035 1.89115 A25 1.91481 0.00003 0.00004 -0.00004 0.00000 1.91481 A26 1.91675 -0.00001 0.00001 0.00015 0.00016 1.91690 A27 1.91193 0.00002 -0.00005 0.00031 0.00025 1.91219 A28 1.89336 0.00000 -0.00001 -0.00012 -0.00012 1.89324 A29 1.91122 -0.00004 -0.00002 -0.00033 -0.00035 1.91088 A30 1.91566 0.00002 0.00003 0.00002 0.00005 1.91571 A31 1.93007 -0.00010 -0.00022 -0.00024 -0.00046 1.92961 D1 -3.11882 0.00000 -0.00078 -0.00149 -0.00227 -3.12109 D2 1.08483 0.00000 -0.00080 -0.00141 -0.00221 1.08262 D3 -1.02033 -0.00002 -0.00081 -0.00172 -0.00253 -1.02286 D4 -1.01590 -0.00001 -0.00072 -0.00189 -0.00261 -1.01851 D5 -3.09543 -0.00001 -0.00074 -0.00181 -0.00255 -3.09798 D6 1.08259 -0.00004 -0.00075 -0.00212 -0.00287 1.07972 D7 1.07696 0.00001 -0.00075 -0.00155 -0.00229 1.07467 D8 -1.00257 0.00000 -0.00077 -0.00147 -0.00224 -1.00481 D9 -3.10773 -0.00002 -0.00078 -0.00178 -0.00256 -3.11029 D10 -3.10467 -0.00002 -0.00046 0.00150 0.00104 -3.10363 D11 -1.01082 -0.00002 -0.00043 0.00159 0.00115 -1.00966 D12 1.07960 -0.00003 -0.00041 0.00135 0.00094 1.08054 D13 -1.06297 0.00002 -0.00012 0.00168 0.00156 -1.06141 D14 1.03088 0.00002 -0.00009 0.00176 0.00168 1.03255 D15 3.12129 0.00001 -0.00006 0.00152 0.00146 3.12275 D16 1.06098 0.00005 -0.00027 0.00198 0.00172 1.06270 D17 -3.12835 0.00004 -0.00023 0.00207 0.00184 -3.12652 D18 -1.03794 0.00004 -0.00021 0.00183 0.00162 -1.03632 D19 1.29859 0.00011 -0.00097 0.00888 0.00791 1.30650 D20 -0.91266 0.00011 -0.00075 0.00830 0.00755 -0.90511 D21 -2.95212 0.00008 -0.00088 0.00828 0.00741 -2.94472 D22 3.14129 0.00000 0.00009 0.00101 0.00111 -3.14079 D23 1.04865 -0.00002 0.00004 0.00104 0.00108 1.04973 D24 -1.03899 0.00002 0.00005 0.00150 0.00155 -1.03744 D25 -1.05264 0.00000 0.00009 0.00100 0.00110 -1.05154 D26 3.13791 -0.00002 0.00004 0.00104 0.00108 3.13899 D27 1.05027 0.00002 0.00005 0.00149 0.00154 1.05181 D28 1.03669 0.00000 0.00009 0.00099 0.00109 1.03777 D29 -1.05595 -0.00002 0.00004 0.00102 0.00107 -1.05489 D30 3.13959 0.00002 0.00005 0.00148 0.00153 3.14113 D31 3.11666 0.00000 0.00033 0.00253 0.00286 3.11952 D32 -1.06584 0.00002 0.00034 0.00247 0.00280 -1.06304 D33 1.01084 0.00000 0.00033 0.00214 0.00247 1.01331 D34 -1.07450 0.00001 0.00030 0.00276 0.00306 -1.07144 D35 1.02618 0.00003 0.00031 0.00270 0.00301 1.02918 D36 3.10286 0.00001 0.00031 0.00237 0.00268 3.10553 D37 1.02870 0.00000 0.00034 0.00251 0.00285 1.03155 D38 3.12938 0.00001 0.00034 0.00245 0.00279 3.13218 D39 -1.07712 -0.00001 0.00034 0.00212 0.00246 -1.07466 Item Value Threshold Converged? Maximum Force 0.000347 0.000015 NO RMS Force 0.000056 0.000010 NO Maximum Displacement 0.005105 0.000060 NO RMS Displacement 0.001689 0.000040 NO Predicted change in Energy=-1.845986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078545 1.484810 -0.005578 2 1 0 -4.424025 2.517965 -0.032263 3 1 0 -4.424037 0.938443 -0.880286 4 1 0 -4.426629 0.997683 0.905919 5 6 0 -2.051933 0.054478 0.000850 6 1 0 -0.956956 0.122427 0.039653 7 1 0 -2.428671 -0.406839 0.922189 8 6 0 -2.056043 2.184091 1.226317 9 1 0 -0.965715 2.180077 1.214357 10 1 0 -2.421645 3.210731 1.221404 11 1 0 -2.425516 1.664409 2.110934 12 6 0 -2.062422 2.197756 -1.242650 13 1 0 -0.972335 2.210358 -1.217345 14 1 0 -2.411344 1.658283 -2.120361 15 1 0 -2.449219 3.216507 -1.234381 16 7 0 -2.567009 1.486653 -0.006728 17 8 0 -2.530981 -0.535718 -1.158305 18 1 0 -2.391527 -1.492618 -1.134926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089714 0.000000 3 H 1.087656 1.792772 0.000000 4 H 1.090543 1.786463 1.787189 0.000000 5 C 2.480534 3.420042 2.680424 2.710714 0.000000 6 H 3.406237 4.214776 3.678698 3.681728 1.097769 7 H 2.676037 3.667001 3.006690 2.442291 1.097092 8 C 2.469226 2.702376 3.405409 2.670187 2.457038 9 H 3.414872 3.691631 4.229559 3.670302 2.677805 10 H 2.688793 2.461936 3.686457 3.002845 3.404170 11 H 2.691540 3.052195 3.669947 2.429206 2.680279 12 C 2.470504 2.672964 2.700815 3.412624 2.477911 13 H 3.412234 3.662404 3.693998 4.232137 2.701361 14 H 2.698511 3.024912 2.471212 3.695422 2.683450 15 H 2.676460 2.415142 3.035600 3.662543 3.417903 16 N 1.511537 2.124327 2.124191 2.128427 1.522001 17 O 2.793970 3.765178 2.415389 3.194655 1.386166 18 H 3.603684 4.629437 3.178993 3.808975 1.949056 6 7 8 9 10 6 H 0.000000 7 H 1.795811 0.000000 8 C 2.620424 2.635197 0.000000 9 H 2.369373 2.986258 1.090401 0.000000 10 H 3.616555 3.629930 1.089807 1.783825 0.000000 11 H 2.970620 2.388136 1.090471 1.789073 1.783926 12 C 2.678310 3.406549 2.469013 2.690717 2.688256 13 H 2.437157 3.680793 2.673312 2.431899 3.008113 14 H 3.023203 3.677246 3.406314 3.671847 3.684779 15 H 3.663787 4.216616 2.697315 3.044879 2.455947 16 N 2.110813 2.113607 1.505957 2.129795 2.121765 17 O 2.084661 2.086991 3.648198 3.931300 4.439690 18 H 2.458862 2.326374 4.382489 4.587021 5.260675 11 12 13 14 15 11 H 0.000000 12 C 3.415087 0.000000 13 H 3.672497 1.090453 0.000000 14 H 4.231324 1.087730 1.786329 0.000000 15 H 3.687913 1.089740 1.787123 1.792891 0.000000 16 N 2.129814 1.512541 2.128927 2.126296 2.124477 17 O 3.942030 2.774624 3.158131 2.398646 3.753887 18 H 4.528088 3.706586 3.966476 3.301462 4.710529 16 17 18 16 N 0.000000 17 O 2.327533 0.000000 18 H 3.190561 0.967291 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): 4.5735235 2.7342138 2.7246804 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0018380824 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001447 0.001732 0.000348 Rot= 1.000000 -0.000032 0.000086 -0.000170 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393247410 A.U. after 9 cycles NFock= 9 Conv=0.46D-09 -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 0.000011630 -0.000017370 -0.000001282 2 1 -0.000008207 0.000042590 -0.000004618 3 1 -0.000010031 -0.000007027 -0.000012903 4 1 -0.000006327 -0.000005541 0.000026400 5 6 -0.000014668 0.000057013 0.000220298 6 1 0.000000937 0.000045674 -0.000080285 7 1 0.000015669 -0.000053211 -0.000038494 8 6 0.000015209 0.000020973 0.000014688 9 1 0.000033097 -0.000007471 0.000000559 10 1 -0.000007680 0.000024367 0.000000193 11 1 -0.000011944 -0.000018717 0.000026988 12 6 0.000012938 -0.000014406 0.000007007 13 1 0.000022932 -0.000001107 -0.000001742 14 1 -0.000005305 -0.000013175 -0.000027470 15 1 -0.000021395 0.000038507 -0.000004403 16 7 -0.000061053 -0.000061276 -0.000001141 17 8 0.000179336 0.000029605 -0.000223840 18 1 -0.000145139 -0.000059428 0.000100045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223840 RMS 0.000061090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115744 RMS 0.000027829 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.01D-06 DEPred=-1.85D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 4.2513D-01 5.4961D-02 Trust test= 1.63D+00 RLast= 1.83D-02 DXMaxT set to 2.53D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00132 0.00230 0.00242 0.00383 0.00599 Eigenvalues --- 0.04731 0.04895 0.04920 0.05748 0.05847 Eigenvalues --- 0.05871 0.05878 0.05904 0.05943 0.06177 Eigenvalues --- 0.06375 0.10140 0.13382 0.14456 0.14739 Eigenvalues --- 0.15332 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16247 0.16537 0.18719 Eigenvalues --- 0.24017 0.27570 0.28624 0.29116 0.35226 Eigenvalues --- 0.36599 0.37172 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37274 0.37346 Eigenvalues --- 0.38212 0.47938 0.55608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.13471030D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.64223 -2.51130 -0.08238 -0.04855 Iteration 1 RMS(Cart)= 0.00985836 RMS(Int)= 0.00036493 Iteration 2 RMS(Cart)= 0.00038256 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00004 0.00024 0.00026 0.00050 2.05976 R2 2.05537 0.00002 0.00030 0.00018 0.00047 2.05585 R3 2.06083 0.00003 0.00003 -0.00002 0.00001 2.06083 R4 2.85639 0.00001 -0.00042 -0.00059 -0.00101 2.85538 R5 2.07448 0.00000 -0.00049 -0.00042 -0.00092 2.07357 R6 2.07320 -0.00001 -0.00049 -0.00063 -0.00112 2.07209 R7 2.87616 -0.00001 0.00109 0.00213 0.00322 2.87938 R8 2.61947 0.00010 0.00176 0.00069 0.00244 2.62192 R9 2.06056 0.00003 0.00012 0.00006 0.00018 2.06074 R10 2.05944 0.00003 0.00012 0.00011 0.00023 2.05967 R11 2.06069 0.00003 0.00011 0.00012 0.00023 2.06092 R12 2.84585 0.00005 0.00002 -0.00014 -0.00012 2.84572 R13 2.06066 0.00002 0.00005 -0.00004 0.00001 2.06067 R14 2.05551 0.00003 0.00026 0.00014 0.00040 2.05591 R15 2.05931 0.00004 0.00020 0.00025 0.00045 2.05976 R16 2.85829 0.00003 -0.00043 -0.00014 -0.00057 2.85772 R17 1.82792 0.00004 -0.00013 -0.00011 -0.00024 1.82768 A1 1.93463 0.00000 -0.00032 -0.00059 -0.00091 1.93372 A2 1.92066 0.00000 0.00064 0.00019 0.00083 1.92150 A3 1.89216 -0.00001 -0.00046 -0.00009 -0.00055 1.89161 A4 1.92453 0.00000 0.00131 0.00097 0.00227 1.92681 A5 1.89404 0.00001 -0.00055 -0.00028 -0.00083 1.89321 A6 1.89691 0.00000 -0.00068 -0.00022 -0.00089 1.89602 A7 1.91651 0.00003 0.00143 0.00153 0.00296 1.91947 A8 1.85406 0.00000 -0.00089 -0.00098 -0.00186 1.85220 A9 1.98300 -0.00004 -0.00120 -0.00128 -0.00248 1.98052 A10 1.85839 0.00002 -0.00030 0.00003 -0.00026 1.85813 A11 1.98729 -0.00002 0.00024 0.00013 0.00037 1.98766 A12 1.85410 0.00002 0.00063 0.00051 0.00114 1.85524 A13 1.91651 0.00000 0.00053 0.00031 0.00084 1.91736 A14 1.92404 0.00000 0.00024 0.00005 0.00028 1.92432 A15 1.90560 0.00000 -0.00024 -0.00013 -0.00037 1.90523 A16 1.91658 0.00000 0.00048 0.00018 0.00066 1.91724 A17 1.89522 0.00000 -0.00087 -0.00029 -0.00116 1.89406 A18 1.90556 0.00000 -0.00017 -0.00012 -0.00029 1.90527 A19 1.92317 0.00000 0.00090 0.00030 0.00119 1.92437 A20 1.92180 0.00000 0.00086 0.00048 0.00134 1.92315 A21 1.89649 0.00000 -0.00077 -0.00029 -0.00105 1.89543 A22 1.93469 0.00000 0.00004 -0.00028 -0.00023 1.93446 A23 1.89564 0.00001 -0.00009 0.00021 0.00012 1.89576 A24 1.89115 0.00000 -0.00101 -0.00044 -0.00146 1.88969 A25 1.91481 0.00002 -0.00003 0.00002 0.00000 1.91481 A26 1.91690 -0.00001 0.00036 0.00041 0.00077 1.91768 A27 1.91219 0.00000 0.00074 0.00059 0.00133 1.91351 A28 1.89324 0.00000 -0.00034 -0.00026 -0.00061 1.89263 A29 1.91088 -0.00001 -0.00080 -0.00081 -0.00161 1.90927 A30 1.91571 0.00001 0.00005 0.00004 0.00009 1.91580 A31 1.92961 -0.00005 -0.00106 -0.00051 -0.00157 1.92805 D1 -3.12109 0.00000 -0.00526 0.00483 -0.00043 -3.12152 D2 1.08262 0.00000 -0.00504 0.00488 -0.00016 1.08246 D3 -1.02286 0.00000 -0.00580 0.00421 -0.00159 -1.02445 D4 -1.01851 0.00000 -0.00624 0.00390 -0.00234 -1.02084 D5 -3.09798 0.00000 -0.00602 0.00396 -0.00206 -3.10005 D6 1.07972 0.00000 -0.00677 0.00328 -0.00349 1.07623 D7 1.07467 0.00001 -0.00538 0.00478 -0.00060 1.07407 D8 -1.00481 0.00001 -0.00516 0.00483 -0.00033 -1.00513 D9 -3.11029 0.00000 -0.00592 0.00416 -0.00176 -3.11205 D10 -3.10363 -0.00002 0.00189 0.00305 0.00494 -3.09869 D11 -1.00966 -0.00002 0.00210 0.00341 0.00551 -1.00416 D12 1.08054 -0.00002 0.00149 0.00282 0.00430 1.08484 D13 -1.06141 0.00002 0.00295 0.00435 0.00731 -1.05411 D14 1.03255 0.00002 0.00317 0.00471 0.00788 1.04043 D15 3.12275 0.00002 0.00255 0.00412 0.00667 3.12942 D16 1.06270 0.00002 0.00341 0.00478 0.00820 1.07090 D17 -3.12652 0.00002 0.00363 0.00514 0.00877 -3.11775 D18 -1.03632 0.00002 0.00301 0.00455 0.00756 -1.02876 D19 1.30650 0.00010 0.02190 0.04746 0.06936 1.37585 D20 -0.90511 0.00012 0.02075 0.04633 0.06708 -0.83803 D21 -2.94472 0.00009 0.02057 0.04589 0.06646 -2.87825 D22 -3.14079 0.00000 0.00310 0.00083 0.00393 -3.13686 D23 1.04973 -0.00001 0.00313 0.00072 0.00385 1.05358 D24 -1.03744 0.00000 0.00427 0.00184 0.00611 -1.03133 D25 -1.05154 0.00000 0.00309 0.00096 0.00405 -1.04749 D26 3.13899 -0.00001 0.00312 0.00085 0.00396 -3.14024 D27 1.05181 0.00000 0.00426 0.00197 0.00623 1.05805 D28 1.03777 0.00000 0.00306 0.00093 0.00399 1.04177 D29 -1.05489 -0.00001 0.00309 0.00082 0.00391 -1.05098 D30 3.14113 0.00000 0.00423 0.00194 0.00618 -3.13588 D31 3.11952 -0.00001 0.00752 0.00156 0.00909 3.12861 D32 -1.06304 0.00001 0.00746 0.00145 0.00891 -1.05413 D33 1.01331 0.00000 0.00659 0.00066 0.00724 1.02055 D34 -1.07144 -0.00001 0.00811 0.00187 0.00998 -1.06146 D35 1.02918 0.00000 0.00804 0.00176 0.00980 1.03898 D36 3.10553 0.00000 0.00717 0.00097 0.00814 3.11367 D37 1.03155 -0.00001 0.00751 0.00140 0.00891 1.04047 D38 3.13218 0.00000 0.00745 0.00129 0.00873 3.14091 D39 -1.07466 0.00000 0.00657 0.00050 0.00707 -1.06759 Item Value Threshold Converged? Maximum Force 0.000116 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.063551 0.000060 NO RMS Displacement 0.009855 0.000040 NO Predicted change in Energy=-1.076230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077211 1.481465 -0.006941 2 1 0 -4.425237 2.514068 -0.032632 3 1 0 -4.419876 0.936474 -0.883928 4 1 0 -4.423391 0.991975 0.904020 5 6 0 -2.046352 0.055503 -0.000488 6 1 0 -0.952414 0.128611 0.044111 7 1 0 -2.428417 -0.409382 0.916149 8 6 0 -2.056862 2.185272 1.226267 9 1 0 -0.966464 2.187400 1.211780 10 1 0 -2.429141 3.209648 1.223427 11 1 0 -2.421697 1.661116 2.110320 12 6 0 -2.061309 2.199327 -1.242476 13 1 0 -0.971120 2.205702 -1.218997 14 1 0 -2.416056 1.664431 -2.120918 15 1 0 -2.443811 3.219898 -1.229281 16 7 0 -2.566221 1.487761 -0.007322 17 8 0 -2.513817 -0.533945 -1.166281 18 1 0 -2.425157 -1.495827 -1.118011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089977 0.000000 3 H 1.087907 1.792634 0.000000 4 H 1.090545 1.787200 1.788812 0.000000 5 C 2.481491 3.421209 2.681454 2.710246 0.000000 6 H 3.405462 4.213880 3.679292 3.678657 1.097284 7 H 2.673185 3.665247 3.002918 2.438006 1.096502 8 C 2.469404 2.702246 3.405328 2.669881 2.457836 9 H 3.414728 3.690309 4.228813 3.670708 2.679690 10 H 2.686365 2.458844 3.683924 2.999521 3.404868 11 H 2.693658 3.055150 3.671968 2.430985 2.678506 12 C 2.470979 2.674124 2.699295 3.412415 2.477648 13 H 3.411949 3.665170 3.690139 4.230663 2.695226 14 H 2.694775 3.019872 2.464825 3.692132 2.687295 15 H 2.680347 2.419961 3.039429 3.665153 3.417793 16 N 1.511003 2.123649 2.123298 2.127306 1.523705 17 O 2.801811 3.772143 2.423823 3.203288 1.387459 18 H 3.581624 4.610599 3.154328 3.777659 1.949096 6 7 8 9 10 6 H 0.000000 7 H 1.796795 0.000000 8 C 2.616706 2.639405 0.000000 9 H 2.366909 2.994659 1.090495 0.000000 10 H 3.614456 3.632052 1.089929 1.784530 0.000000 11 H 2.962530 2.390200 1.090594 1.789428 1.784540 12 C 2.678212 3.405847 2.468787 2.687415 2.690116 13 H 2.431069 3.677122 2.675550 2.430850 3.016482 14 H 3.031227 3.677585 3.406456 3.671742 3.684088 15 H 3.660853 4.216015 2.692563 3.034367 2.452773 16 N 2.110522 2.114460 1.505892 2.129536 2.120950 17 O 2.083748 2.087899 3.650648 3.931309 4.442112 18 H 2.481592 2.306118 4.379700 4.595854 5.255839 11 12 13 14 15 11 H 0.000000 12 C 3.414790 0.000000 13 H 3.672206 1.090460 0.000000 14 H 4.231243 1.087943 1.787253 0.000000 15 H 3.685543 1.089976 1.788161 1.793116 0.000000 16 N 2.129636 1.512239 2.127896 2.126276 2.123315 17 O 3.944983 2.771524 3.144575 2.398696 3.755024 18 H 4.515355 3.715110 3.978157 3.315590 4.717075 16 17 18 16 N 0.000000 17 O 2.330928 0.000000 18 H 3.186742 0.967165 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): 4.5735459 2.7316437 2.7229638 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9419849810 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.010622 0.011716 0.000365 Rot= 0.999999 -0.000489 0.000534 -0.001167 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393267031 A.U. after 12 cycles NFock= 12 Conv=0.26D-09 -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 0.000169620 0.000270943 -0.000250265 2 1 -0.000073379 -0.000135240 0.000059300 3 1 -0.000046927 -0.000061597 0.000223763 4 1 -0.000190643 0.000025951 -0.000055737 5 6 -0.000739108 0.000328124 -0.000953631 6 1 0.000204001 -0.000045623 0.000084096 7 1 0.000132592 -0.000216250 0.000086169 8 6 -0.000089387 0.000030145 -0.000113122 9 1 -0.000051260 0.000041339 0.000066927 10 1 0.000117260 -0.000017283 0.000141292 11 1 0.000014705 0.000082999 0.000012217 12 6 -0.000322973 0.000169698 0.000093252 13 1 -0.000018734 0.000113066 -0.000166197 14 1 0.000178539 0.000039062 0.000046586 15 1 0.000140407 -0.000034335 -0.000139736 16 7 0.000267591 -0.000860198 0.000109483 17 8 0.000576702 0.000421034 0.000744553 18 1 -0.000269006 -0.000151834 0.000011049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953631 RMS 0.000281784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855039 RMS 0.000142851 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.96D-05 DEPred=-1.08D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.2513D-01 3.6921D-01 Trust test= 1.82D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00007 0.00230 0.00237 0.00385 0.00596 Eigenvalues --- 0.04802 0.04950 0.05089 0.05761 0.05856 Eigenvalues --- 0.05879 0.05888 0.05920 0.06033 0.06194 Eigenvalues --- 0.06722 0.10291 0.13390 0.14482 0.14742 Eigenvalues --- 0.15583 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16064 0.16253 0.16721 0.20756 Eigenvalues --- 0.25114 0.27515 0.28619 0.29566 0.36117 Eigenvalues --- 0.36832 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37252 0.37304 0.37346 Eigenvalues --- 0.40248 0.55009 0.92375 Eigenvalue 1 is 7.22D-05 Eigenvector: D19 D20 D21 D34 D35 1 0.56960 0.55174 0.54775 0.07401 0.06973 D31 D37 D32 D38 D17 1 0.06794 0.06644 0.06366 0.06216 0.06014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.76792627D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.54503 -0.74462 0.00000 -1.14039 -0.66002 Iteration 1 RMS(Cart)= 0.04624324 RMS(Int)= 0.10652720 Iteration 2 RMS(Cart)= 0.03287633 RMS(Int)= 0.06940652 Iteration 3 RMS(Cart)= 0.03332311 RMS(Int)= 0.03236048 Iteration 4 RMS(Cart)= 0.02922961 RMS(Int)= 0.00250540 Iteration 5 RMS(Cart)= 0.00242763 RMS(Int)= 0.00004077 Iteration 6 RMS(Cart)= 0.00001115 RMS(Int)= 0.00004018 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 -0.00011 0.00079 0.00248 0.00327 2.06303 R2 2.05585 -0.00013 0.00101 0.00266 0.00367 2.05951 R3 2.06083 0.00000 -0.00071 -0.00067 -0.00138 2.05945 R4 2.85538 0.00014 -0.00531 -0.00826 -0.01357 2.84181 R5 2.07357 0.00020 -0.00344 -0.00608 -0.00952 2.06405 R6 2.07209 0.00012 -0.00399 -0.00812 -0.01211 2.05998 R7 2.87938 -0.00035 0.01196 0.02986 0.04182 2.92121 R8 2.62192 -0.00086 0.00720 0.00739 0.01459 2.63651 R9 2.06074 -0.00005 -0.00025 0.00037 0.00012 2.06086 R10 2.05967 -0.00006 0.00017 0.00100 0.00117 2.06083 R11 2.06092 -0.00004 -0.00002 0.00081 0.00079 2.06171 R12 2.84572 0.00015 -0.00467 -0.00152 -0.00619 2.83954 R13 2.06067 -0.00002 -0.00065 -0.00072 -0.00137 2.05930 R14 2.05591 -0.00011 0.00041 0.00221 0.00263 2.05854 R15 2.05976 -0.00008 0.00063 0.00213 0.00276 2.06251 R16 2.85772 0.00026 -0.00360 -0.00408 -0.00768 2.85004 R17 1.82768 0.00013 -0.00163 -0.00249 -0.00411 1.82356 A1 1.93372 -0.00004 -0.00264 -0.00838 -0.01111 1.92261 A2 1.92150 -0.00018 0.00330 0.00314 0.00643 1.92792 A3 1.89161 0.00013 -0.00176 -0.00040 -0.00221 1.88941 A4 1.92681 -0.00020 0.00811 0.01439 0.02250 1.94931 A5 1.89321 0.00008 -0.00405 -0.00545 -0.00955 1.88367 A6 1.89602 0.00023 -0.00328 -0.00365 -0.00692 1.88909 A7 1.91947 -0.00012 0.00712 0.01788 0.02499 1.94445 A8 1.85220 0.00012 -0.00740 -0.01558 -0.02303 1.82917 A9 1.98052 0.00002 -0.00344 -0.01603 -0.01950 1.96102 A10 1.85813 0.00014 -0.00389 -0.00231 -0.00627 1.85186 A11 1.98766 -0.00006 0.00258 0.00633 0.00891 1.99657 A12 1.85524 -0.00007 0.00395 0.00821 0.01212 1.86735 A13 1.91736 -0.00014 0.00398 0.00298 0.00694 1.92430 A14 1.92432 -0.00006 0.00231 -0.00005 0.00225 1.92657 A15 1.90523 0.00006 -0.00266 -0.00019 -0.00286 1.90237 A16 1.91724 -0.00013 0.00343 0.00168 0.00508 1.92233 A17 1.89406 0.00023 -0.00484 -0.00492 -0.00978 1.88428 A18 1.90527 0.00005 -0.00240 0.00041 -0.00201 1.90326 A19 1.92437 -0.00018 0.00482 0.00601 0.01084 1.93521 A20 1.92315 -0.00021 0.00472 0.00736 0.01201 1.93516 A21 1.89543 0.00023 -0.00403 -0.00503 -0.00908 1.88635 A22 1.93446 -0.00009 -0.00017 -0.00338 -0.00359 1.93086 A23 1.89576 0.00004 -0.00019 0.00171 0.00150 1.89727 A24 1.88969 0.00023 -0.00549 -0.00706 -0.01260 1.87709 A25 1.91481 0.00001 -0.00045 -0.00225 -0.00261 1.91220 A26 1.91768 0.00001 0.00149 0.00851 0.00992 1.92760 A27 1.91351 -0.00008 0.00479 0.00862 0.01333 1.92685 A28 1.89263 0.00001 -0.00199 -0.00287 -0.00489 1.88775 A29 1.90927 0.00005 -0.00299 -0.01524 -0.01822 1.89105 A30 1.91580 0.00000 -0.00095 0.00297 0.00181 1.91760 A31 1.92805 0.00019 -0.00271 -0.00445 -0.00716 1.92088 D1 -3.12152 0.00000 0.00472 0.00681 0.01151 -3.11001 D2 1.08246 -0.00002 0.00653 0.00651 0.01305 1.09551 D3 -1.02445 0.00002 0.00374 -0.00798 -0.00430 -1.02876 D4 -1.02084 0.00007 -0.00184 -0.00667 -0.00848 -1.02933 D5 -3.10005 0.00005 -0.00003 -0.00698 -0.00694 -3.10699 D6 1.07623 0.00009 -0.00282 -0.02146 -0.02430 1.05193 D7 1.07407 0.00001 0.00366 0.00537 0.00902 1.08309 D8 -1.00513 -0.00002 0.00547 0.00506 0.01057 -0.99457 D9 -3.11205 0.00003 0.00268 -0.00942 -0.00679 -3.11884 D10 -3.09869 -0.00001 0.00228 0.04412 0.04643 -3.05227 D11 -1.00416 0.00001 0.00262 0.05139 0.05398 -0.95017 D12 1.08484 0.00005 -0.00147 0.04437 0.04290 1.12774 D13 -1.05411 -0.00003 0.00502 0.05604 0.06111 -0.99300 D14 1.04043 -0.00001 0.00536 0.06332 0.06866 1.10909 D15 3.12942 0.00003 0.00127 0.05629 0.05759 -3.09618 D16 1.07090 -0.00007 0.00807 0.06656 0.07465 1.14554 D17 -3.11775 -0.00004 0.00841 0.07383 0.08220 -3.03555 D18 -1.02876 -0.00001 0.00432 0.06681 0.07112 -0.95763 D19 1.37585 0.00004 0.20454 0.58288 0.78737 2.16323 D20 -0.83803 0.00025 0.19536 0.56639 0.76182 -0.07621 D21 -2.87825 0.00016 0.19616 0.56043 0.75657 -2.12169 D22 -3.13686 0.00002 0.01452 0.02468 0.03921 -3.09766 D23 1.05358 0.00000 0.01540 0.02412 0.03951 1.09309 D24 -1.03133 -0.00007 0.02079 0.04260 0.06339 -0.96794 D25 -1.04749 0.00003 0.01492 0.02526 0.04018 -1.00731 D26 -3.14024 0.00000 0.01580 0.02470 0.04049 -3.09975 D27 1.05805 -0.00006 0.02118 0.04318 0.06437 1.12241 D28 1.04177 0.00003 0.01479 0.02461 0.03941 1.08118 D29 -1.05098 0.00001 0.01567 0.02405 0.03972 -1.01126 D30 -3.13588 -0.00006 0.02106 0.04253 0.06360 -3.07228 D31 3.12861 -0.00001 0.02792 0.06429 0.09227 -3.06231 D32 -1.05413 -0.00002 0.02847 0.05741 0.08586 -0.96827 D33 1.02055 0.00003 0.02366 0.04648 0.07015 1.09071 D34 -1.06146 -0.00007 0.03127 0.06960 0.10090 -0.96057 D35 1.03898 -0.00007 0.03182 0.06272 0.09449 1.13347 D36 3.11367 -0.00003 0.02701 0.05179 0.07878 -3.09073 D37 1.04047 -0.00002 0.02773 0.06240 0.09016 1.13062 D38 3.14091 -0.00003 0.02828 0.05552 0.08375 -3.05852 D39 -1.06759 0.00001 0.02347 0.04458 0.06804 -0.99955 Item Value Threshold Converged? Maximum Force 0.000855 0.000015 NO RMS Force 0.000143 0.000010 NO Maximum Displacement 0.792562 0.000060 NO RMS Displacement 0.112547 0.000040 NO Predicted change in Energy=-1.591688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.057075 1.428437 -0.018386 2 1 0 -4.440439 2.449762 -0.060251 3 1 0 -4.363432 0.875606 -0.906242 4 1 0 -4.385581 0.935388 0.896319 5 6 0 -1.978455 0.054959 0.006499 6 1 0 -0.899231 0.188565 0.108624 7 1 0 -2.403651 -0.433633 0.883306 8 6 0 -2.067741 2.200839 1.224118 9 1 0 -0.980090 2.271104 1.186743 10 1 0 -2.510339 3.197487 1.233628 11 1 0 -2.382322 1.641651 2.106529 12 6 0 -2.047276 2.193470 -1.240135 13 1 0 -0.958640 2.144948 -1.233646 14 1 0 -2.452925 1.694055 -2.119155 15 1 0 -2.390763 3.228376 -1.193043 16 7 0 -2.554533 1.489383 -0.006625 17 8 0 -2.327498 -0.535716 -1.208327 18 1 0 -2.844563 -1.335181 -1.051156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091708 0.000000 3 H 1.089847 1.788743 0.000000 4 H 1.089816 1.792028 1.803688 0.000000 5 C 2.491530 3.435244 2.682288 2.713151 0.000000 6 H 3.394907 4.204960 3.674597 3.651417 1.092248 7 H 2.648427 3.654145 2.959279 2.408825 1.090093 8 C 2.469387 2.709476 3.400717 2.661053 2.468880 9 H 3.410317 3.682517 4.216041 3.669586 2.702038 10 H 2.662605 2.441004 3.661165 2.957601 3.415293 11 H 2.713950 3.095775 3.686247 2.444681 2.662861 12 C 2.473305 2.680493 2.685671 3.408061 2.476300 13 H 3.404489 3.686827 3.648428 4.212329 2.635534 14 H 2.656517 2.959796 2.406461 3.661123 2.725832 15 H 2.719594 2.467920 3.083700 3.688160 3.417524 16 N 1.503824 2.117037 2.111433 2.115409 1.545837 17 O 2.874943 3.833495 2.495618 3.290804 1.395181 18 H 3.189732 4.225460 2.686176 3.364949 1.949683 6 7 8 9 10 6 H 0.000000 7 H 1.802926 0.000000 8 C 2.580501 2.677579 0.000000 9 H 2.346454 3.071514 1.090559 0.000000 10 H 3.593732 3.649539 1.090546 1.789426 0.000000 11 H 2.881431 2.409052 1.091010 1.791221 1.788567 12 C 2.675220 3.396715 2.464348 2.652291 2.709608 13 H 2.373321 3.635743 2.697004 2.423770 3.098878 14 H 3.105392 3.680252 3.403332 3.664859 3.674882 15 H 3.627596 4.209715 2.646288 2.927413 2.429811 16 N 2.108420 2.124320 1.502619 2.124638 2.111349 17 O 2.073376 2.095507 3.670557 3.928117 4.464681 18 H 2.729690 2.179298 4.275951 4.635703 5.086946 11 12 13 14 15 11 H 0.000000 12 C 3.408360 0.000000 13 H 3.665645 1.089736 0.000000 14 H 4.226599 1.089332 1.794524 0.000000 15 H 3.661276 1.091435 1.796229 1.793234 0.000000 16 N 2.125621 1.508176 2.117126 2.124852 2.111517 17 O 3.966384 2.743719 3.010045 2.411891 3.764655 18 H 4.364192 3.622535 3.962487 3.235780 4.588259 16 17 18 16 N 0.000000 17 O 2.365726 0.000000 18 H 3.025447 0.964989 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): 4.5725956 2.7213954 2.7141751 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7110372145 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.74D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.118814 0.118514 0.038375 Rot= 0.999895 -0.001498 0.005793 -0.013179 Ang= -1.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393307537 A.U. after 15 cycles NFock= 15 Conv=0.28D-09 -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 0.002221656 0.003112052 -0.002244639 2 1 -0.000915252 -0.001388393 0.000497020 3 1 -0.001049300 -0.000317303 0.001818843 4 1 -0.002155234 -0.000146539 -0.000315938 5 6 -0.008771343 0.003799939 -0.013628407 6 1 0.001169729 -0.002688370 -0.001067162 7 1 0.001066584 -0.002208418 0.001681524 8 6 -0.001895112 0.000818958 -0.000937006 9 1 -0.000215927 0.000467506 0.000662312 10 1 0.001285594 0.000175593 0.001691385 11 1 0.000129907 0.000749089 0.000395155 12 6 -0.004032228 0.002405128 0.001042515 13 1 0.000213554 0.001317567 -0.001664329 14 1 0.001992935 0.000187403 0.000649419 15 1 0.001533507 -0.000183927 -0.001374667 16 7 0.004263078 -0.004911191 0.002640039 17 8 0.006178346 0.000381881 0.011104625 18 1 -0.001020494 -0.001570976 -0.000950688 ------------------------------------------------------------------- Cartesian Forces: Max 0.013628407 RMS 0.003306697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009627771 RMS 0.001955297 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.05D-05 DEPred=-1.59D-04 R= 2.54D-01 Trust test= 2.54D-01 RLast= 1.38D+00 DXMaxT set to 3.69D-01 ITU= 0 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00231 0.00240 0.00385 0.00624 Eigenvalues --- 0.04703 0.05075 0.05179 0.05794 0.05921 Eigenvalues --- 0.05926 0.05967 0.06019 0.06101 0.06244 Eigenvalues --- 0.06783 0.10311 0.13552 0.14432 0.14793 Eigenvalues --- 0.15595 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16017 0.16084 0.16256 0.16722 0.20878 Eigenvalues --- 0.25104 0.28576 0.28974 0.29949 0.36367 Eigenvalues --- 0.37143 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37278 0.37345 0.37958 Eigenvalues --- 0.51251 0.55146 1.03407 RFO step: Lambda=-3.25145550D-04 EMin= 3.34571140D-04 Quartic linear search produced a step of -0.34523. Iteration 1 RMS(Cart)= 0.01902847 RMS(Int)= 0.00033045 Iteration 2 RMS(Cart)= 0.00035633 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 -0.00100 -0.00113 0.00065 -0.00048 2.06255 R2 2.05951 -0.00103 -0.00127 0.00120 -0.00007 2.05944 R3 2.05945 0.00045 0.00048 0.00018 0.00065 2.06011 R4 2.84181 0.00185 0.00468 -0.00459 0.00010 2.84191 R5 2.06405 0.00073 0.00329 -0.00362 -0.00033 2.06372 R6 2.05998 0.00193 0.00418 -0.00197 0.00221 2.06219 R7 2.92121 0.00158 -0.01444 0.01721 0.00278 2.92398 R8 2.63651 -0.00963 -0.00504 -0.00356 -0.00860 2.62791 R9 2.06086 -0.00021 -0.00004 0.00029 0.00025 2.06111 R10 2.06083 -0.00035 -0.00040 0.00047 0.00007 2.06091 R11 2.06171 -0.00010 -0.00027 0.00041 0.00013 2.06184 R12 2.83954 0.00231 0.00214 -0.00195 0.00018 2.83972 R13 2.05930 0.00015 0.00047 -0.00003 0.00044 2.05974 R14 2.05854 -0.00135 -0.00091 0.00051 -0.00040 2.05814 R15 2.06251 -0.00072 -0.00095 0.00063 -0.00032 2.06219 R16 2.85004 0.00274 0.00265 -0.00287 -0.00022 2.84982 R17 1.82356 0.00169 0.00142 -0.00105 0.00037 1.82394 A1 1.92261 -0.00095 0.00384 -0.00503 -0.00116 1.92145 A2 1.92792 -0.00186 -0.00222 0.00055 -0.00167 1.92626 A3 1.88941 0.00145 0.00076 0.00087 0.00165 1.89105 A4 1.94931 -0.00223 -0.00777 0.00449 -0.00328 1.94603 A5 1.88367 0.00143 0.00330 -0.00105 0.00226 1.88592 A6 1.88909 0.00243 0.00239 0.00012 0.00251 1.89160 A7 1.94445 -0.00042 -0.00863 0.00470 -0.00394 1.94051 A8 1.82917 0.00036 0.00795 -0.00667 0.00133 1.83050 A9 1.96102 -0.00421 0.00673 -0.01839 -0.01167 1.94935 A10 1.85186 -0.00085 0.00216 -0.00206 0.00009 1.85195 A11 1.99657 -0.00303 -0.00308 0.00468 0.00153 1.99810 A12 1.86735 0.00925 -0.00418 0.01855 0.01436 1.88171 A13 1.92430 -0.00158 -0.00240 0.00073 -0.00166 1.92264 A14 1.92657 -0.00072 -0.00078 0.00002 -0.00076 1.92581 A15 1.90237 0.00055 0.00099 -0.00110 -0.00011 1.90226 A16 1.92233 -0.00151 -0.00175 0.00061 -0.00114 1.92118 A17 1.88428 0.00282 0.00338 -0.00011 0.00327 1.88755 A18 1.90326 0.00057 0.00069 -0.00018 0.00051 1.90378 A19 1.93521 -0.00179 -0.00374 0.00114 -0.00260 1.93260 A20 1.93516 -0.00226 -0.00415 0.00157 -0.00256 1.93260 A21 1.88635 0.00242 0.00314 -0.00087 0.00228 1.88863 A22 1.93086 -0.00075 0.00124 -0.00019 0.00106 1.93193 A23 1.89727 0.00023 -0.00052 -0.00126 -0.00177 1.89549 A24 1.87709 0.00241 0.00435 -0.00053 0.00384 1.88093 A25 1.91220 0.00005 0.00090 -0.00201 -0.00114 1.91106 A26 1.92760 -0.00007 -0.00343 0.00201 -0.00139 1.92621 A27 1.92685 -0.00087 -0.00460 0.00184 -0.00273 1.92412 A28 1.88775 0.00002 0.00169 -0.00009 0.00160 1.88934 A29 1.89105 0.00106 0.00629 -0.00345 0.00284 1.89388 A30 1.91760 -0.00015 -0.00062 0.00154 0.00098 1.91859 A31 1.92088 0.00227 0.00247 -0.00050 0.00198 1.92286 D1 -3.11001 -0.00031 -0.00397 -0.00342 -0.00738 -3.11740 D2 1.09551 -0.00032 -0.00451 -0.00328 -0.00779 1.08773 D3 -1.02876 0.00049 0.00148 -0.00779 -0.00628 -1.03504 D4 -1.02933 0.00016 0.00293 -0.00950 -0.00658 -1.03591 D5 -3.10699 0.00015 0.00240 -0.00936 -0.00699 -3.11397 D6 1.05193 0.00096 0.00839 -0.01387 -0.00548 1.04645 D7 1.08309 -0.00029 -0.00311 -0.00465 -0.00776 1.07533 D8 -0.99457 -0.00030 -0.00365 -0.00451 -0.00817 -1.00273 D9 -3.11884 0.00052 0.00234 -0.00902 -0.00666 -3.12550 D10 -3.05227 -0.00028 -0.01603 -0.01321 -0.02923 -3.08150 D11 -0.95017 -0.00033 -0.01864 -0.01201 -0.03063 -0.98080 D12 1.12774 0.00010 -0.01481 -0.01215 -0.02695 1.10079 D13 -0.99300 -0.00097 -0.02110 -0.01192 -0.03304 -1.02604 D14 1.10909 -0.00102 -0.02370 -0.01072 -0.03444 1.07465 D15 -3.09618 -0.00059 -0.01988 -0.01087 -0.03076 -3.12694 D16 1.14554 -0.00003 -0.02577 0.00242 -0.02335 1.12220 D17 -3.03555 -0.00007 -0.02838 0.00362 -0.02474 -3.06029 D18 -0.95763 0.00035 -0.02455 0.00347 -0.02107 -0.97870 D19 2.16323 -0.00357 -0.27182 0.21728 -0.05448 2.10875 D20 -0.07621 0.00350 -0.26300 0.22313 -0.03989 -0.11611 D21 -2.12169 0.00013 -0.26119 0.21062 -0.05061 -2.17230 D22 -3.09766 0.00025 -0.01353 0.01012 -0.00341 -3.10107 D23 1.09309 0.00022 -0.01364 0.01145 -0.00219 1.09090 D24 -0.96794 -0.00098 -0.02188 0.01478 -0.00710 -0.97504 D25 -1.00731 0.00031 -0.01387 0.01031 -0.00356 -1.01087 D26 -3.09975 0.00028 -0.01398 0.01164 -0.00234 -3.10209 D27 1.12241 -0.00093 -0.02222 0.01497 -0.00725 1.11516 D28 1.08118 0.00045 -0.01361 0.01087 -0.00274 1.07844 D29 -1.01126 0.00042 -0.01371 0.01220 -0.00151 -1.01277 D30 -3.07228 -0.00078 -0.02196 0.01553 -0.00643 -3.07871 D31 -3.06231 -0.00038 -0.03185 0.00969 -0.02218 -3.08449 D32 -0.96827 -0.00018 -0.02964 0.00619 -0.02344 -0.99171 D33 1.09071 0.00038 -0.02422 0.00494 -0.01928 1.07142 D34 -0.96057 -0.00098 -0.03483 0.00983 -0.02501 -0.98557 D35 1.13347 -0.00078 -0.03262 0.00633 -0.02627 1.10720 D36 -3.09073 -0.00022 -0.02720 0.00508 -0.02211 -3.11285 D37 1.13062 -0.00038 -0.03113 0.00860 -0.02254 1.10809 D38 -3.05852 -0.00017 -0.02891 0.00510 -0.02380 -3.08233 D39 -0.99955 0.00038 -0.02349 0.00384 -0.01965 -1.01919 Item Value Threshold Converged? Maximum Force 0.009628 0.000015 NO RMS Force 0.001955 0.000010 NO Maximum Displacement 0.077109 0.000060 NO RMS Displacement 0.018916 0.000040 NO Predicted change in Energy=-2.939887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.057202 1.436917 -0.022967 2 1 0 -4.438614 2.459125 -0.052684 3 1 0 -4.366806 0.895690 -0.916781 4 1 0 -4.391093 0.933617 0.884590 5 6 0 -1.984473 0.054050 -0.002018 6 1 0 -0.902351 0.181494 0.071430 7 1 0 -2.386456 -0.426650 0.891401 8 6 0 -2.068794 2.197079 1.226418 9 1 0 -0.980486 2.261298 1.193733 10 1 0 -2.504041 3.196947 1.240499 11 1 0 -2.389403 1.636627 2.105941 12 6 0 -2.046992 2.202746 -1.238660 13 1 0 -0.957532 2.172855 -1.224088 14 1 0 -2.434895 1.692714 -2.119332 15 1 0 -2.405692 3.232660 -1.200288 16 7 0 -2.554422 1.492545 -0.008877 17 8 0 -2.350338 -0.554231 -1.197841 18 1 0 -2.824961 -1.375985 -1.021676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091452 0.000000 3 H 1.089811 1.787778 0.000000 4 H 1.090162 1.791066 1.801934 0.000000 5 C 2.491779 3.436533 2.687129 2.711371 0.000000 6 H 3.396775 4.208106 3.672749 3.660361 1.092073 7 H 2.664647 3.664744 2.989966 2.422591 1.091265 8 C 2.468314 2.705701 3.401144 2.665756 2.471586 9 H 3.409713 3.681214 4.217383 3.672948 2.703656 10 H 2.665776 2.441163 3.663269 2.968215 3.419298 11 H 2.711768 3.087949 3.687271 2.447996 2.666835 12 C 2.470901 2.681814 2.682078 3.407887 2.479937 13 H 3.404740 3.684029 3.653593 4.215635 2.652809 14 H 2.663092 2.978810 2.411152 3.664217 2.714980 15 H 2.708923 2.459293 3.063947 3.684309 3.422987 16 N 1.503875 2.118107 2.113117 2.117556 1.547306 17 O 2.873741 3.840911 2.499482 3.273361 1.390631 18 H 3.229282 4.272107 2.747508 3.379480 1.947081 6 7 8 9 10 6 H 0.000000 7 H 1.801322 0.000000 8 C 2.599455 2.664038 0.000000 9 H 2.364583 3.048479 1.090691 0.000000 10 H 3.609029 3.642273 1.090584 1.788531 0.000000 11 H 2.909978 2.394207 1.091081 1.790918 1.787941 12 C 2.666833 3.400900 2.465182 2.656577 2.709901 13 H 2.376326 3.643425 2.690813 2.419548 3.084582 14 H 3.071141 3.682195 3.403301 3.662648 3.681842 15 H 3.631379 4.214983 2.659856 2.950609 2.443029 16 N 2.110602 2.126504 1.502716 2.124742 2.113875 17 O 2.061311 2.093445 3.677772 3.939965 4.476658 18 H 2.705005 2.180227 4.288648 4.641116 5.111961 11 12 13 14 15 11 H 0.000000 12 C 3.409413 0.000000 13 H 3.664273 1.089968 0.000000 14 H 4.225890 1.089121 1.792930 0.000000 15 H 3.671341 1.091266 1.794693 1.793580 0.000000 16 N 2.126134 1.508058 2.118873 2.123294 2.114139 17 O 3.964387 2.773915 3.062286 2.430032 3.787296 18 H 4.364348 3.668738 4.015287 3.282364 4.631123 16 17 18 16 N 0.000000 17 O 2.375832 0.000000 18 H 3.054082 0.965185 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): 4.5725321 2.7062373 2.7029696 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4583193025 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.73D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.014505 -0.017838 -0.000051 Rot= 0.999998 0.000579 -0.000321 0.001745 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393712621 A.U. after 12 cycles NFock= 12 Conv=0.26D-09 -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 0.001351750 0.002592220 -0.002097191 2 1 -0.000695027 -0.001121467 0.000509799 3 1 -0.000762303 -0.000472142 0.001725760 4 1 -0.001738728 -0.000061398 -0.000376802 5 6 -0.005484923 0.003295921 -0.009868509 6 1 0.001441645 -0.001359652 0.000214052 7 1 0.000758484 -0.001592448 0.001074482 8 6 -0.001093053 0.000414151 -0.000678677 9 1 -0.000248932 0.000340387 0.000648897 10 1 0.001061580 0.000025793 0.001238560 11 1 0.000095076 0.000718946 0.000268075 12 6 -0.003136183 0.001662250 0.000831954 13 1 0.000112246 0.001102551 -0.001338326 14 1 0.001545490 0.000174061 0.000338696 15 1 0.001236955 -0.000222433 -0.001181666 16 7 0.003057009 -0.005602992 0.001479857 17 8 0.003950514 0.001139277 0.008197494 18 1 -0.001451601 -0.001033026 -0.000986453 ------------------------------------------------------------------- Cartesian Forces: Max 0.009868509 RMS 0.002461386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006904581 RMS 0.001274548 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.05D-04 DEPred=-2.94D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.2094D-01 4.2784D-01 Trust test= 1.38D+00 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00227 0.00234 0.00365 0.00623 Eigenvalues --- 0.04719 0.05078 0.05091 0.05790 0.05900 Eigenvalues --- 0.05906 0.05946 0.05989 0.06082 0.06225 Eigenvalues --- 0.06814 0.10470 0.13299 0.14444 0.14783 Eigenvalues --- 0.15526 0.15971 0.15996 0.16000 0.16001 Eigenvalues --- 0.16024 0.16089 0.16254 0.16719 0.19700 Eigenvalues --- 0.24554 0.28493 0.28692 0.29342 0.34127 Eigenvalues --- 0.36470 0.37210 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37251 0.37344 0.37400 Eigenvalues --- 0.38392 0.55093 0.81667 RFO step: Lambda=-6.89053139D-04 EMin= 4.50744452D-04 Quartic linear search produced a step of 0.85982. Iteration 1 RMS(Cart)= 0.04042439 RMS(Int)= 0.02357297 Iteration 2 RMS(Cart)= 0.02011674 RMS(Int)= 0.00129420 Iteration 3 RMS(Cart)= 0.00126236 RMS(Int)= 0.00011157 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00011155 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06255 -0.00082 -0.00042 0.00049 0.00008 2.06262 R2 2.05944 -0.00096 -0.00006 0.00165 0.00159 2.06103 R3 2.06011 0.00025 0.00056 0.00043 0.00099 2.06110 R4 2.84191 0.00181 0.00008 -0.00573 -0.00565 2.83626 R5 2.06372 0.00128 -0.00028 -0.00527 -0.00555 2.05817 R6 2.06219 0.00130 0.00190 -0.00280 -0.00090 2.06129 R7 2.92398 -0.00071 0.00239 0.03250 0.03489 2.95887 R8 2.62791 -0.00690 -0.00739 -0.01051 -0.01790 2.61001 R9 2.06111 -0.00025 0.00021 0.00032 0.00054 2.06165 R10 2.06091 -0.00038 0.00006 0.00041 0.00047 2.06137 R11 2.06184 -0.00018 0.00012 0.00035 0.00047 2.06231 R12 2.83972 0.00186 0.00016 -0.00242 -0.00226 2.83746 R13 2.05974 0.00006 0.00038 0.00013 0.00051 2.06025 R14 2.05814 -0.00091 -0.00034 0.00084 0.00049 2.05863 R15 2.06219 -0.00066 -0.00027 0.00033 0.00006 2.06225 R16 2.84982 0.00230 -0.00019 -0.00439 -0.00458 2.84524 R17 1.82394 0.00141 0.00032 -0.00136 -0.00105 1.82289 A1 1.92145 -0.00060 -0.00100 -0.00880 -0.00980 1.91165 A2 1.92626 -0.00153 -0.00143 -0.00176 -0.00322 1.92304 A3 1.89105 0.00114 0.00142 0.00434 0.00575 1.89680 A4 1.94603 -0.00189 -0.00282 0.00318 0.00034 1.94637 A5 1.88592 0.00110 0.00194 0.00108 0.00301 1.88893 A6 1.89160 0.00198 0.00216 0.00228 0.00442 1.89602 A7 1.94051 -0.00066 -0.00339 0.00513 0.00159 1.94210 A8 1.83050 0.00070 0.00115 -0.00901 -0.00749 1.82301 A9 1.94935 -0.00155 -0.01004 -0.02759 -0.03751 1.91183 A10 1.85195 -0.00007 0.00008 -0.01032 -0.01068 1.84127 A11 1.99810 -0.00161 0.00132 0.00619 0.00708 2.00518 A12 1.88171 0.00369 0.01235 0.03678 0.04903 1.93074 A13 1.92264 -0.00125 -0.00143 -0.00070 -0.00213 1.92051 A14 1.92581 -0.00065 -0.00065 -0.00151 -0.00216 1.92366 A15 1.90226 0.00059 -0.00009 -0.00019 -0.00028 1.90198 A16 1.92118 -0.00119 -0.00098 -0.00065 -0.00165 1.91953 A17 1.88755 0.00206 0.00281 0.00172 0.00453 1.89207 A18 1.90378 0.00053 0.00044 0.00142 0.00186 1.90564 A19 1.93260 -0.00147 -0.00224 -0.00019 -0.00242 1.93018 A20 1.93260 -0.00185 -0.00220 -0.00055 -0.00277 1.92983 A21 1.88863 0.00195 0.00196 0.00067 0.00262 1.89124 A22 1.93193 -0.00071 0.00091 -0.00066 0.00026 1.93218 A23 1.89549 0.00030 -0.00153 -0.00169 -0.00322 1.89227 A24 1.88093 0.00199 0.00330 0.00250 0.00579 1.88672 A25 1.91106 0.00016 -0.00098 -0.00324 -0.00422 1.90683 A26 1.92621 -0.00001 -0.00120 0.00374 0.00255 1.92875 A27 1.92412 -0.00073 -0.00235 0.00147 -0.00090 1.92321 A28 1.88934 -0.00005 0.00137 -0.00057 0.00081 1.89015 A29 1.89388 0.00063 0.00244 -0.00578 -0.00335 1.89053 A30 1.91859 0.00002 0.00085 0.00414 0.00498 1.92357 A31 1.92286 0.00232 0.00170 0.00975 0.01145 1.93431 D1 -3.11740 -0.00019 -0.00635 -0.00566 -0.01200 -3.12940 D2 1.08773 -0.00023 -0.00670 -0.00523 -0.01192 1.07581 D3 -1.03504 0.00023 -0.00540 -0.01388 -0.01927 -1.05431 D4 -1.03591 0.00034 -0.00566 -0.01312 -0.01878 -1.05469 D5 -3.11397 0.00031 -0.00601 -0.01269 -0.01870 -3.13267 D6 1.04645 0.00077 -0.00471 -0.02134 -0.02605 1.02040 D7 1.07533 -0.00014 -0.00667 -0.00734 -0.01401 1.06132 D8 -1.00273 -0.00017 -0.00702 -0.00691 -0.01393 -1.01666 D9 -3.12550 0.00028 -0.00572 -0.01556 -0.02128 3.13641 D10 -3.08150 -0.00004 -0.02513 -0.03065 -0.05580 -3.13729 D11 -0.98080 0.00001 -0.02633 -0.02837 -0.05471 -1.03552 D12 1.10079 0.00037 -0.02318 -0.02700 -0.05019 1.05060 D13 -1.02604 -0.00049 -0.02841 -0.03370 -0.06215 -1.08819 D14 1.07465 -0.00044 -0.02961 -0.03142 -0.06107 1.01359 D15 -3.12694 -0.00008 -0.02645 -0.03005 -0.05655 3.09970 D16 1.12220 -0.00040 -0.02007 -0.01188 -0.03190 1.09030 D17 -3.06029 -0.00035 -0.02127 -0.00959 -0.03081 -3.09111 D18 -0.97870 0.00001 -0.01812 -0.00823 -0.02629 -1.00499 D19 2.10875 -0.00152 -0.04684 0.36404 0.31761 2.42636 D20 -0.11611 0.00212 -0.03430 0.37590 0.34176 0.22565 D21 -2.17230 0.00065 -0.04351 0.35993 0.31585 -1.85644 D22 -3.10107 0.00019 -0.00294 -0.01161 -0.01455 -3.11562 D23 1.09090 0.00003 -0.00188 -0.00952 -0.01140 1.07950 D24 -0.97504 -0.00071 -0.00611 -0.00457 -0.01068 -0.98572 D25 -1.01087 0.00023 -0.00306 -0.01156 -0.01463 -1.02550 D26 -3.10209 0.00007 -0.00201 -0.00947 -0.01148 -3.11357 D27 1.11516 -0.00067 -0.00624 -0.00452 -0.01076 1.10441 D28 1.07844 0.00030 -0.00235 -0.01052 -0.01288 1.06557 D29 -1.01277 0.00015 -0.00130 -0.00843 -0.00973 -1.02250 D30 -3.07871 -0.00060 -0.00553 -0.00348 -0.00900 -3.08771 D31 -3.08449 -0.00028 -0.01907 -0.01505 -0.03411 -3.11860 D32 -0.99171 -0.00013 -0.02016 -0.02171 -0.04186 -1.03357 D33 1.07142 0.00020 -0.01658 -0.02343 -0.04001 1.03141 D34 -0.98557 -0.00074 -0.02150 -0.01587 -0.03737 -1.02294 D35 1.10720 -0.00059 -0.02259 -0.02252 -0.04511 1.06209 D36 -3.11285 -0.00026 -0.01901 -0.02425 -0.04326 3.12707 D37 1.10809 -0.00028 -0.01938 -0.01618 -0.03556 1.07253 D38 -3.08233 -0.00013 -0.02047 -0.02283 -0.04331 -3.12563 D39 -1.01919 0.00019 -0.01689 -0.02456 -0.04146 -1.06065 Item Value Threshold Converged? Maximum Force 0.006905 0.000015 NO RMS Force 0.001275 0.000010 NO Maximum Displacement 0.319994 0.000060 NO RMS Displacement 0.052549 0.000040 NO Predicted change in Energy=-6.094030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.047218 1.424001 -0.034105 2 1 0 -4.445812 2.440038 -0.046390 3 1 0 -4.349292 0.902834 -0.943313 4 1 0 -4.385162 0.897992 0.859599 5 6 0 -1.961583 0.044256 -0.010406 6 1 0 -0.882117 0.187337 0.011928 7 1 0 -2.319155 -0.414721 0.912255 8 6 0 -2.074883 2.195538 1.231198 9 1 0 -0.985862 2.257345 1.210187 10 1 0 -2.505854 3.197492 1.247537 11 1 0 -2.403920 1.633727 2.107042 12 6 0 -2.042683 2.210863 -1.235054 13 1 0 -0.953140 2.225395 -1.198992 14 1 0 -2.389716 1.671994 -2.115930 15 1 0 -2.440335 3.227056 -1.222859 16 7 0 -2.548250 1.495962 -0.010205 17 8 0 -2.315275 -0.623214 -1.166687 18 1 0 -2.994295 -1.284396 -0.987005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091494 0.000000 3 H 1.090652 1.782354 0.000000 4 H 1.090688 1.789526 1.803275 0.000000 5 C 2.500827 3.451444 2.703447 2.712842 0.000000 6 H 3.398429 4.216395 3.666841 3.673541 1.089136 7 H 2.694939 3.686641 3.049678 2.448341 1.090790 8 C 2.467057 2.704315 3.401841 2.675650 2.486451 9 H 3.408024 3.685596 4.217218 3.677771 2.709178 10 H 2.676505 2.451820 3.669270 2.994995 3.438249 11 H 2.707199 3.075180 3.690981 2.454127 2.684338 12 C 2.465682 2.690812 2.667677 3.405644 2.490085 13 H 3.401839 3.684198 3.653545 4.216464 2.680869 14 H 2.672603 3.016690 2.409684 3.665332 2.695563 15 H 2.691880 2.454672 3.020642 3.680153 3.439399 16 N 1.500885 2.119747 2.113349 2.118578 1.565768 17 O 2.910921 3.895866 2.552635 3.271749 1.381159 18 H 3.058117 4.106467 2.573305 3.179194 1.945650 6 7 8 9 10 6 H 0.000000 7 H 1.799484 0.000000 8 C 2.634802 2.640994 0.000000 9 H 2.394060 3.001062 1.090976 0.000000 10 H 3.636521 3.632541 1.090832 1.787638 0.000000 11 H 2.966047 2.372939 1.091330 1.790011 1.787317 12 C 2.645096 3.403096 2.466510 2.664252 2.711314 13 H 2.371719 3.646035 2.676756 2.409613 3.056370 14 H 3.000807 3.678215 3.402424 3.657390 3.695071 15 H 3.632167 4.223262 2.687003 2.995922 2.471442 16 N 2.118724 2.134040 1.501521 2.123704 2.116345 17 O 2.024863 2.089375 3.708505 3.964151 4.523561 18 H 2.761369 2.195299 4.227965 4.626596 5.031806 11 12 13 14 15 11 H 0.000000 12 C 3.410746 0.000000 13 H 3.658510 1.090237 0.000000 14 H 4.223170 1.089383 1.791865 0.000000 15 H 3.691649 1.091295 1.793221 1.793978 0.000000 16 N 2.126628 1.505635 2.118882 2.119009 2.116333 17 O 3.977304 2.847977 3.157693 2.484871 3.852711 18 H 4.293846 3.630968 4.065696 3.221836 4.551450 16 17 18 16 N 0.000000 17 O 2.425415 0.000000 18 H 2.980518 0.964632 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): 4.5651570 2.6675463 2.6620116 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6587868351 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.73D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.024556 0.003880 0.036167 Rot= 0.999991 0.003082 0.001806 -0.002266 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394306312 A.U. after 14 cycles NFock= 14 Conv=0.42D-09 -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 0.000326840 0.002430365 -0.002033992 2 1 -0.000396666 -0.000906978 0.000642638 3 1 -0.000661126 -0.000545397 0.001870756 4 1 -0.001457096 -0.000090134 -0.000544597 5 6 -0.002694285 0.002882657 -0.006478975 6 1 0.002235882 -0.000323445 0.001284689 7 1 0.000122960 -0.001610784 0.001205960 8 6 -0.000429543 -0.000051196 -0.000333639 9 1 -0.000334796 0.000238594 0.000582844 10 1 0.000852358 -0.000109471 0.000801887 11 1 0.000027378 0.000677280 0.000057446 12 6 -0.002599447 0.001382405 0.000502950 13 1 -0.000052932 0.000908596 -0.001180460 14 1 0.001350187 0.000294956 0.000083425 15 1 0.001081385 -0.000221595 -0.001049981 16 7 0.002742597 -0.008034813 -0.000773075 17 8 0.001906226 0.004549254 0.005633652 18 1 -0.002019921 -0.001470296 -0.000271528 ------------------------------------------------------------------- Cartesian Forces: Max 0.008034813 RMS 0.002106705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005947120 RMS 0.001194077 Search for a local minimum. Step number 11 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 9 10 11 DE= -5.94D-04 DEPred=-6.09D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 7.1954D-01 1.8111D+00 Trust test= 9.74D-01 RLast= 6.04D-01 DXMaxT set to 7.20D-01 ITU= 1 1 0 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00187 0.00233 0.00352 0.00610 Eigenvalues --- 0.04692 0.04940 0.05223 0.05771 0.05827 Eigenvalues --- 0.05866 0.05898 0.05939 0.06033 0.06091 Eigenvalues --- 0.06505 0.10583 0.12137 0.14464 0.14757 Eigenvalues --- 0.15077 0.15887 0.15996 0.16000 0.16001 Eigenvalues --- 0.16025 0.16150 0.16243 0.16536 0.17325 Eigenvalues --- 0.23792 0.26935 0.28700 0.29515 0.31499 Eigenvalues --- 0.36432 0.37188 0.37224 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37247 0.37330 0.37361 Eigenvalues --- 0.38302 0.55057 0.84651 RFO step: Lambda=-4.54604785D-04 EMin= 9.65509748D-04 Quartic linear search produced a step of 0.05286. Iteration 1 RMS(Cart)= 0.03976263 RMS(Int)= 0.00154249 Iteration 2 RMS(Cart)= 0.00155738 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00002098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06262 -0.00071 0.00000 -0.00190 -0.00190 2.06073 R2 2.06103 -0.00112 0.00008 -0.00204 -0.00196 2.05908 R3 2.06110 0.00005 0.00005 0.00057 0.00062 2.06173 R4 2.83626 0.00214 -0.00030 0.00732 0.00702 2.84328 R5 2.05817 0.00220 -0.00029 0.00439 0.00410 2.06227 R6 2.06129 0.00166 -0.00005 0.00617 0.00612 2.06742 R7 2.95887 -0.00390 0.00184 -0.00482 -0.00298 2.95590 R8 2.61001 -0.00595 -0.00095 -0.01617 -0.01711 2.59290 R9 2.06165 -0.00033 0.00003 -0.00046 -0.00043 2.06122 R10 2.06137 -0.00043 0.00002 -0.00093 -0.00091 2.06046 R11 2.06231 -0.00031 0.00002 -0.00086 -0.00083 2.06148 R12 2.83746 0.00130 -0.00012 0.00191 0.00179 2.83926 R13 2.06025 -0.00008 0.00003 0.00044 0.00047 2.06072 R14 2.05863 -0.00064 0.00003 -0.00119 -0.00116 2.05747 R15 2.06225 -0.00061 0.00000 -0.00189 -0.00188 2.06037 R16 2.84524 0.00239 -0.00024 0.00434 0.00409 2.84933 R17 1.82289 0.00238 -0.00006 0.00404 0.00399 1.82688 A1 1.91165 -0.00032 -0.00052 0.00124 0.00066 1.91231 A2 1.92304 -0.00125 -0.00017 -0.00708 -0.00727 1.91577 A3 1.89680 0.00067 0.00030 0.00470 0.00497 1.90177 A4 1.94637 -0.00180 0.00002 -0.01400 -0.01399 1.93238 A5 1.88893 0.00115 0.00016 0.00964 0.00977 1.89870 A6 1.89602 0.00168 0.00023 0.00629 0.00651 1.90253 A7 1.94210 -0.00102 0.00008 -0.00987 -0.00978 1.93232 A8 1.82301 0.00126 -0.00040 0.01014 0.00971 1.83273 A9 1.91183 0.00110 -0.00198 0.00594 0.00386 1.91569 A10 1.84127 0.00151 -0.00056 -0.00477 -0.00534 1.83594 A11 2.00518 -0.00010 0.00037 -0.00513 -0.00476 2.00042 A12 1.93074 -0.00268 0.00259 0.00493 0.00748 1.93821 A13 1.92051 -0.00093 -0.00011 -0.00484 -0.00496 1.91555 A14 1.92366 -0.00050 -0.00011 -0.00256 -0.00268 1.92098 A15 1.90198 0.00060 -0.00001 0.00302 0.00300 1.90498 A16 1.91953 -0.00084 -0.00009 -0.00376 -0.00386 1.91567 A17 1.89207 0.00135 0.00024 0.00589 0.00612 1.89820 A18 1.90564 0.00038 0.00010 0.00251 0.00260 1.90824 A19 1.93018 -0.00137 -0.00013 -0.00814 -0.00827 1.92191 A20 1.92983 -0.00159 -0.00015 -0.00949 -0.00967 1.92016 A21 1.89124 0.00162 0.00014 0.00645 0.00657 1.89781 A22 1.93218 -0.00076 0.00001 0.00014 0.00012 1.93230 A23 1.89227 0.00056 -0.00017 0.00182 0.00163 1.89390 A24 1.88672 0.00171 0.00031 0.01006 0.01033 1.89705 A25 1.90683 0.00048 -0.00022 0.00437 0.00415 1.91098 A26 1.92875 -0.00006 0.00013 -0.00554 -0.00542 1.92334 A27 1.92321 -0.00072 -0.00005 -0.00592 -0.00600 1.91722 A28 1.89015 -0.00039 0.00004 -0.00263 -0.00259 1.88756 A29 1.89053 0.00049 -0.00018 0.00954 0.00937 1.89989 A30 1.92357 0.00022 0.00026 0.00062 0.00085 1.92442 A31 1.93431 0.00119 0.00061 0.01273 0.01333 1.94765 D1 -3.12940 -0.00039 -0.00063 -0.02413 -0.02477 3.12902 D2 1.07581 -0.00017 -0.00063 -0.02024 -0.02087 1.05494 D3 -1.05431 0.00007 -0.00102 -0.01334 -0.01439 -1.06870 D4 -1.05469 0.00026 -0.00099 -0.01452 -0.01550 -1.07018 D5 -3.13267 0.00047 -0.00099 -0.01064 -0.01159 3.13892 D6 1.02040 0.00072 -0.00138 -0.00373 -0.00511 1.01529 D7 1.06132 -0.00025 -0.00074 -0.02200 -0.02274 1.03858 D8 -1.01666 -0.00004 -0.00074 -0.01812 -0.01884 -1.03550 D9 3.13641 0.00021 -0.00112 -0.01122 -0.01236 3.12405 D10 -3.13729 0.00010 -0.00295 -0.02019 -0.02309 3.12280 D11 -1.03552 0.00008 -0.00289 -0.02592 -0.02878 -1.06429 D12 1.05060 0.00040 -0.00265 -0.02126 -0.02390 1.02670 D13 -1.08819 0.00017 -0.00329 -0.02884 -0.03212 -1.12031 D14 1.01359 0.00014 -0.00323 -0.03457 -0.03780 0.97579 D15 3.09970 0.00046 -0.00299 -0.02991 -0.03292 3.06678 D16 1.09030 -0.00058 -0.00169 -0.03528 -0.03697 1.05333 D17 -3.09111 -0.00060 -0.00163 -0.04100 -0.04265 -3.13376 D18 -1.00499 -0.00028 -0.00139 -0.03634 -0.03778 -1.04277 D19 2.42636 -0.00012 0.01679 -0.14853 -0.13174 2.29462 D20 0.22565 0.00042 0.01806 -0.13617 -0.11810 0.10755 D21 -1.85644 0.00052 0.01669 -0.13008 -0.11340 -1.96984 D22 -3.11562 0.00022 -0.00077 -0.04363 -0.04439 3.12317 D23 1.07950 -0.00009 -0.00060 -0.04405 -0.04466 1.03484 D24 -0.98572 -0.00058 -0.00056 -0.05438 -0.05495 -1.04066 D25 -1.02550 0.00024 -0.00077 -0.04426 -0.04502 -1.07052 D26 -3.11357 -0.00007 -0.00061 -0.04468 -0.04529 3.12433 D27 1.10441 -0.00056 -0.00057 -0.05500 -0.05558 1.04883 D28 1.06557 0.00024 -0.00068 -0.04386 -0.04452 1.02104 D29 -1.02250 -0.00007 -0.00051 -0.04427 -0.04479 -1.06729 D30 -3.08771 -0.00055 -0.00048 -0.05460 -0.05508 3.14039 D31 -3.11860 -0.00036 -0.00180 -0.06184 -0.06363 3.10096 D32 -1.03357 0.00010 -0.00221 -0.05420 -0.05642 -1.08999 D33 1.03141 0.00005 -0.00211 -0.05134 -0.05344 0.97797 D34 -1.02294 -0.00074 -0.00197 -0.06686 -0.06884 -1.09177 D35 1.06209 -0.00028 -0.00238 -0.05921 -0.06162 1.00046 D36 3.12707 -0.00034 -0.00229 -0.05635 -0.05865 3.06843 D37 1.07253 -0.00035 -0.00188 -0.05988 -0.06175 1.01078 D38 -3.12563 0.00011 -0.00229 -0.05224 -0.05454 3.10301 D39 -1.06065 0.00006 -0.00219 -0.04938 -0.05156 -1.11221 Item Value Threshold Converged? Maximum Force 0.005947 0.000015 NO RMS Force 0.001194 0.000010 NO Maximum Displacement 0.151381 0.000060 NO RMS Displacement 0.039393 0.000040 NO Predicted change in Energy=-2.497967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.049573 1.436799 -0.038400 2 1 0 -4.445483 2.452710 -0.019694 3 1 0 -4.367800 0.937912 -0.953336 4 1 0 -4.395563 0.889752 0.839866 5 6 0 -1.965306 0.045142 -0.025190 6 1 0 -0.881683 0.174344 -0.028784 7 1 0 -2.298558 -0.402150 0.915965 8 6 0 -2.072400 2.184227 1.232221 9 1 0 -0.981817 2.202002 1.238984 10 1 0 -2.457625 3.204235 1.239282 11 1 0 -2.443306 1.643870 2.104277 12 6 0 -2.046217 2.229066 -1.237031 13 1 0 -0.959323 2.298736 -1.182595 14 1 0 -2.341633 1.667912 -2.122047 15 1 0 -2.484032 3.227521 -1.249572 16 7 0 -2.546343 1.497392 -0.017199 17 8 0 -2.355087 -0.635472 -1.151023 18 1 0 -2.952804 -1.364503 -0.936926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090490 0.000000 3 H 1.089617 1.781105 0.000000 4 H 1.091018 1.784425 1.794064 0.000000 5 C 2.506203 3.456543 2.725889 2.714376 0.000000 6 H 3.410192 4.229858 3.686577 3.689676 1.091304 7 H 2.712674 3.692556 3.093835 2.464190 1.094029 8 C 2.466240 2.696460 3.405705 2.688251 2.483594 9 H 3.410040 3.693793 4.227183 3.678988 2.686528 10 H 2.700111 2.470099 3.686809 3.044990 3.438188 11 H 2.685896 3.028892 3.681176 2.445145 2.705373 12 C 2.465327 2.699704 2.671574 3.409793 2.498926 13 H 3.406136 3.678228 3.677244 4.228869 2.725853 14 H 2.704082 3.076033 2.450335 3.687423 2.678024 15 H 2.669183 2.441356 2.979706 3.672174 3.449018 16 N 1.504600 2.125881 2.122988 2.126829 1.564192 17 O 2.898883 3.896990 2.562349 3.233186 1.372102 18 H 3.139673 4.200062 2.702517 3.212509 1.947695 6 7 8 9 10 6 H 0.000000 7 H 1.797896 0.000000 8 C 2.654726 2.615438 0.000000 9 H 2.393462 2.935943 1.090749 0.000000 10 H 3.643052 3.624342 1.090351 1.783951 0.000000 11 H 3.024586 2.370493 1.090888 1.787790 1.784141 12 C 2.652902 3.409160 2.469799 2.695243 2.693017 13 H 2.418749 3.673186 2.661464 2.423615 2.988366 14 H 2.957017 3.676484 3.404436 3.664817 3.697605 15 H 3.657832 4.230658 2.723454 3.082411 2.489104 16 N 2.126425 2.130834 1.502470 2.126550 2.121304 17 O 2.021421 2.080883 3.702765 3.955915 4.524094 18 H 2.735383 2.188006 4.251330 4.619452 5.084728 11 12 13 14 15 11 H 0.000000 12 C 3.415329 0.000000 13 H 3.665322 1.090485 0.000000 14 H 4.227615 1.088769 1.786418 0.000000 15 H 3.709166 1.090298 1.786580 1.792727 0.000000 16 N 2.129021 1.507801 2.125778 2.121643 2.125082 17 O 3.974942 2.882426 3.249420 2.499730 3.866401 18 H 4.307995 3.718293 4.177756 3.312640 4.626465 16 17 18 16 N 0.000000 17 O 2.423066 0.000000 18 H 3.033407 0.966742 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): 4.5464033 2.6594612 2.6538905 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.3653130209 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.021515 -0.023545 -0.011827 Rot= 0.999996 0.000257 -0.001236 0.002601 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394321724 A.U. after 12 cycles NFock= 12 Conv=0.69D-09 -V/T= 2.0097 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 -0.000346433 0.000637450 -0.001124020 2 1 0.000403470 0.000029335 0.000378884 3 1 0.000549013 -0.000678872 0.000663862 4 1 -0.000155330 -0.000024721 -0.000090544 5 6 -0.000431147 0.002141330 0.001941298 6 1 0.001330080 0.001718292 0.001389968 7 1 0.000697719 -0.000459101 -0.000113695 8 6 0.000281028 0.000214357 0.000012714 9 1 -0.000045804 0.000013474 0.000064151 10 1 0.000204399 -0.000003216 0.000071311 11 1 -0.000121264 0.000113566 -0.000089295 12 6 -0.000209052 -0.000061744 0.000190106 13 1 0.000022721 0.000065715 -0.000149167 14 1 0.000033230 -0.000119348 -0.000142647 15 1 -0.000027418 -0.000083644 -0.000181157 16 7 0.000254860 -0.005807661 -0.001360696 17 8 -0.001322428 0.000994077 -0.001403154 18 1 -0.001117641 0.001310709 -0.000057919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807661 RMS 0.001079776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007007650 RMS 0.001143767 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.54D-05 DEPred=-2.50D-04 R= 6.17D-02 Trust test= 6.17D-02 RLast= 3.34D-01 DXMaxT set to 3.60D-01 ITU= -1 1 1 0 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00227 0.00248 0.00332 0.00632 Eigenvalues --- 0.04722 0.04961 0.05184 0.05730 0.05761 Eigenvalues --- 0.05818 0.05851 0.05888 0.05922 0.06062 Eigenvalues --- 0.06408 0.10618 0.13898 0.14491 0.14726 Eigenvalues --- 0.15290 0.15967 0.16000 0.16000 0.16023 Eigenvalues --- 0.16076 0.16182 0.16225 0.16391 0.17698 Eigenvalues --- 0.23860 0.28682 0.29181 0.30077 0.34539 Eigenvalues --- 0.36561 0.37183 0.37225 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37259 0.37339 0.37442 Eigenvalues --- 0.38570 0.55505 0.79885 RFO step: Lambda=-3.08067778D-04 EMin= 7.76332616D-04 Quartic linear search produced a step of -0.48541. Iteration 1 RMS(Cart)= 0.02845087 RMS(Int)= 0.01419700 Iteration 2 RMS(Cart)= 0.01248501 RMS(Int)= 0.00048491 Iteration 3 RMS(Cart)= 0.00046657 RMS(Int)= 0.00002597 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 -0.00011 0.00092 -0.00066 0.00026 2.06099 R2 2.05908 -0.00041 0.00095 -0.00053 0.00042 2.05950 R3 2.06173 -0.00001 -0.00030 0.00054 0.00023 2.06196 R4 2.84328 -0.00045 -0.00341 -0.00050 -0.00391 2.83937 R5 2.06227 0.00152 -0.00199 -0.00012 -0.00211 2.06015 R6 2.06742 -0.00012 -0.00297 0.00190 -0.00108 2.06634 R7 2.95590 -0.00562 0.00145 0.01366 0.01510 2.97100 R8 2.59290 0.00075 0.00831 -0.01358 -0.00527 2.58763 R9 2.06122 -0.00004 0.00021 -0.00010 0.00011 2.06133 R10 2.06046 -0.00008 0.00044 -0.00021 0.00023 2.06070 R11 2.06148 -0.00009 0.00041 -0.00033 0.00008 2.06156 R12 2.83926 0.00030 -0.00087 -0.00007 -0.00094 2.83832 R13 2.06072 0.00002 -0.00023 0.00022 -0.00001 2.06071 R14 2.05747 0.00017 0.00056 -0.00020 0.00037 2.05784 R15 2.06037 -0.00006 0.00091 -0.00064 0.00027 2.06064 R16 2.84933 0.00007 -0.00199 0.00037 -0.00162 2.84772 R17 1.82688 -0.00031 -0.00194 0.00210 0.00017 1.82705 A1 1.91231 0.00079 -0.00032 -0.00288 -0.00317 1.90914 A2 1.91577 0.00003 0.00353 -0.00453 -0.00099 1.91478 A3 1.90177 -0.00042 -0.00241 0.00324 0.00084 1.90262 A4 1.93238 -0.00015 0.00679 -0.00535 0.00144 1.93382 A5 1.89870 -0.00056 -0.00474 0.00515 0.00043 1.89913 A6 1.90253 0.00029 -0.00316 0.00464 0.00148 1.90401 A7 1.93232 -0.00085 0.00475 -0.00182 0.00291 1.93524 A8 1.83273 0.00032 -0.00471 -0.00334 -0.00797 1.82475 A9 1.91569 0.00322 -0.00187 -0.01376 -0.01553 1.90017 A10 1.83594 0.00235 0.00259 -0.00190 0.00059 1.83652 A11 2.00042 0.00164 0.00231 0.00218 0.00439 2.00480 A12 1.93821 -0.00701 -0.00363 0.01914 0.01550 1.95371 A13 1.91555 -0.00015 0.00241 -0.00284 -0.00043 1.91512 A14 1.92098 0.00003 0.00130 -0.00166 -0.00035 1.92062 A15 1.90498 0.00007 -0.00146 0.00085 -0.00060 1.90438 A16 1.91567 -0.00007 0.00187 -0.00192 -0.00004 1.91564 A17 1.89820 0.00021 -0.00297 0.00451 0.00155 1.89974 A18 1.90824 -0.00009 -0.00126 0.00116 -0.00010 1.90813 A19 1.92191 -0.00012 0.00401 -0.00460 -0.00058 1.92132 A20 1.92016 -0.00010 0.00469 -0.00489 -0.00018 1.91998 A21 1.89781 0.00023 -0.00319 0.00371 0.00053 1.89834 A22 1.93230 -0.00009 -0.00006 -0.00078 -0.00082 1.93148 A23 1.89390 -0.00007 -0.00079 0.00063 -0.00015 1.89375 A24 1.89705 0.00016 -0.00501 0.00626 0.00126 1.89831 A25 1.91098 0.00003 -0.00201 0.00270 0.00069 1.91167 A26 1.92334 0.00009 0.00263 -0.00217 0.00046 1.92380 A27 1.91722 -0.00012 0.00291 -0.00261 0.00031 1.91753 A28 1.88756 0.00025 0.00126 -0.00187 -0.00061 1.88695 A29 1.89989 -0.00033 -0.00455 0.00283 -0.00172 1.89818 A30 1.92442 0.00009 -0.00041 0.00123 0.00083 1.92525 A31 1.94765 -0.00034 -0.00647 0.00681 0.00033 1.94798 D1 3.12902 0.00025 0.01203 -0.02032 -0.00829 3.12073 D2 1.05494 -0.00013 0.01013 -0.01837 -0.00824 1.04670 D3 -1.06870 -0.00022 0.00699 -0.01678 -0.00978 -1.07848 D4 -1.07018 0.00062 0.00752 -0.01889 -0.01138 -1.08156 D5 3.13892 0.00025 0.00563 -0.01694 -0.01133 3.12759 D6 1.01529 0.00016 0.00248 -0.01535 -0.01287 1.00242 D7 1.03858 0.00029 0.01104 -0.01950 -0.00847 1.03011 D8 -1.03550 -0.00009 0.00914 -0.01755 -0.00842 -1.04392 D9 3.12405 -0.00018 0.00600 -0.01596 -0.00996 3.11409 D10 3.12280 -0.00002 0.01121 -0.02545 -0.01427 3.10852 D11 -1.06429 0.00025 0.01397 -0.02762 -0.01368 -1.07797 D12 1.02670 0.00031 0.01160 -0.02561 -0.01402 1.01268 D13 -1.12031 0.00019 0.01559 -0.02981 -0.01424 -1.13455 D14 0.97579 0.00046 0.01835 -0.03198 -0.01365 0.96214 D15 3.06678 0.00053 0.01598 -0.02996 -0.01399 3.05279 D16 1.05333 -0.00042 0.01795 -0.01700 0.00098 1.05431 D17 -3.13376 -0.00015 0.02070 -0.01917 0.00157 -3.13219 D18 -1.04277 -0.00009 0.01834 -0.01716 0.00123 -1.04154 D19 2.29462 0.00246 0.06395 0.21014 0.27412 2.56874 D20 0.10755 -0.00028 0.05733 0.22214 0.27951 0.38705 D21 -1.96984 0.00069 0.05504 0.20899 0.26396 -1.70588 D22 3.12317 0.00003 0.02155 -0.02681 -0.00527 3.11791 D23 1.03484 -0.00021 0.02168 -0.02768 -0.00600 1.02884 D24 -1.04066 0.00000 0.02667 -0.03070 -0.00403 -1.04469 D25 -1.07052 0.00003 0.02185 -0.02708 -0.00523 -1.07575 D26 3.12433 -0.00021 0.02198 -0.02795 -0.00596 3.11837 D27 1.04883 -0.00001 0.02698 -0.03097 -0.00399 1.04484 D28 1.02104 0.00001 0.02161 -0.02601 -0.00440 1.01664 D29 -1.06729 -0.00023 0.02174 -0.02688 -0.00514 -1.07243 D30 3.14039 -0.00002 0.02674 -0.02990 -0.00317 3.13723 D31 3.10096 0.00012 0.03089 -0.03494 -0.00406 3.09690 D32 -1.08999 -0.00013 0.02739 -0.03147 -0.00408 -1.09407 D33 0.97797 0.00003 0.02594 -0.03131 -0.00538 0.97260 D34 -1.09177 0.00006 0.03341 -0.03796 -0.00454 -1.09632 D35 1.00046 -0.00018 0.02991 -0.03449 -0.00457 0.99590 D36 3.06843 -0.00002 0.02847 -0.03433 -0.00586 3.06256 D37 1.01078 0.00001 0.02997 -0.03485 -0.00488 1.00589 D38 3.10301 -0.00023 0.02647 -0.03139 -0.00491 3.09811 D39 -1.11221 -0.00008 0.02503 -0.03123 -0.00620 -1.11841 Item Value Threshold Converged? Maximum Force 0.007008 0.000015 NO RMS Force 0.001144 0.000010 NO Maximum Displacement 0.234233 0.000060 NO RMS Displacement 0.039351 0.000040 NO Predicted change in Energy=-2.744220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.043159 1.419965 -0.040077 2 1 0 -4.448116 2.432363 -0.017035 3 1 0 -4.356229 0.925971 -0.959700 4 1 0 -4.388038 0.865704 0.834248 5 6 0 -1.946094 0.037709 -0.017567 6 1 0 -0.865977 0.184609 -0.034106 7 1 0 -2.264796 -0.404609 0.930292 8 6 0 -2.076473 2.186513 1.232111 9 1 0 -0.985923 2.207580 1.242951 10 1 0 -2.464365 3.205664 1.234071 11 1 0 -2.448745 1.648553 2.105116 12 6 0 -2.045084 2.221722 -1.236844 13 1 0 -0.959284 2.303929 -1.178330 14 1 0 -2.329888 1.651586 -2.119834 15 1 0 -2.493792 3.215319 -1.259065 16 7 0 -2.542572 1.492348 -0.015612 17 8 0 -2.314659 -0.664876 -1.133612 18 1 0 -3.071356 -1.240553 -0.958207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090628 0.000000 3 H 1.089839 1.779403 0.000000 4 H 1.091142 1.784016 1.795242 0.000000 5 C 2.511737 3.463305 2.735941 2.715558 0.000000 6 H 3.408904 4.228997 3.686218 3.690914 1.090186 7 H 2.726401 3.703070 3.117147 2.476102 1.093460 8 C 2.464531 2.691747 3.404451 2.691871 2.489187 9 H 3.407813 3.691189 4.225300 3.679954 2.686852 10 H 2.702733 2.469520 3.686296 3.055453 3.445452 11 H 2.682585 3.019167 3.681537 2.447206 2.711690 12 C 2.463203 2.703122 2.664051 3.408466 2.503266 13 H 3.404012 3.679273 3.672302 4.227921 2.730736 14 H 2.704503 3.085169 2.445094 3.685131 2.677950 15 H 2.666414 2.444390 2.966379 3.672985 3.455212 16 N 1.502532 2.124789 2.121660 2.126192 1.572185 17 O 2.920633 3.923171 2.594041 3.242538 1.369314 18 H 2.977536 4.033805 2.518874 3.063146 1.945500 6 7 8 9 10 6 H 0.000000 7 H 1.798315 0.000000 8 C 2.660117 2.615430 0.000000 9 H 2.395343 2.925202 1.090807 0.000000 10 H 3.645530 3.628523 1.090474 1.783828 0.000000 11 H 3.037196 2.372662 1.090929 1.787649 1.784253 12 C 2.643237 3.412091 2.469405 2.696554 2.692463 13 H 2.410285 3.672442 2.659346 2.423344 2.982964 14 H 2.940292 3.679055 3.403806 3.663836 3.698908 15 H 3.651782 4.236697 2.727371 3.090193 2.493329 16 N 2.126381 2.137836 1.501973 2.125721 2.122092 17 O 2.007291 2.080847 3.712653 3.957851 4.539759 18 H 2.783657 2.217153 4.187131 4.591704 4.994333 11 12 13 14 15 11 H 0.000000 12 C 3.414697 0.000000 13 H 3.664564 1.090478 0.000000 14 H 4.226622 1.088963 1.786207 0.000000 15 H 3.711401 1.090444 1.786578 1.792498 0.000000 16 N 2.128542 1.506946 2.125412 2.120929 2.125366 17 O 3.982372 2.900995 3.263869 2.517709 3.886352 18 H 4.256586 3.621908 4.131907 3.203688 4.503208 16 17 18 16 N 0.000000 17 O 2.440386 0.000000 18 H 2.938851 0.966831 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): 4.5422858 2.6515096 2.6437216 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.2067670022 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.026801 0.015035 0.027986 Rot= 0.999993 0.002076 0.001383 -0.002901 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394454702 A.U. after 13 cycles NFock= 13 Conv=0.41D-09 -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 -0.000349977 0.000699756 -0.000878536 2 1 0.000212330 -0.000101152 0.000281118 3 1 0.000197783 -0.000432325 0.000533573 4 1 -0.000208079 -0.000040847 -0.000066241 5 6 -0.000287324 0.002975765 0.000549329 6 1 0.001271581 0.000533878 0.001203458 7 1 -0.000057671 -0.000346402 0.000337753 8 6 0.000248492 0.000128115 0.000153477 9 1 -0.000059498 0.000036113 0.000091736 10 1 0.000165136 -0.000043541 0.000055843 11 1 -0.000072626 0.000119863 -0.000053115 12 6 -0.000369599 0.000068733 0.000018479 13 1 0.000002567 0.000083537 -0.000167161 14 1 0.000208236 -0.000126530 -0.000059724 15 1 0.000024202 -0.000110069 -0.000127950 16 7 0.001017402 -0.005486535 -0.001206027 17 8 -0.001804000 0.002463681 -0.000888436 18 1 -0.000138955 -0.000422039 0.000222426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005486535 RMS 0.001039016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005204069 RMS 0.000883871 Search for a local minimum. Step number 13 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 11 12 13 DE= -1.33D-04 DEPred=-2.74D-04 R= 4.85D-01 Trust test= 4.85D-01 RLast= 4.76D-01 DXMaxT set to 3.60D-01 ITU= 0 -1 1 1 0 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00230 0.00315 0.00385 0.00630 Eigenvalues --- 0.04530 0.04967 0.05143 0.05600 0.05743 Eigenvalues --- 0.05770 0.05820 0.05849 0.05891 0.05992 Eigenvalues --- 0.06183 0.10692 0.13954 0.14089 0.14745 Eigenvalues --- 0.15015 0.15819 0.16000 0.16001 0.16021 Eigenvalues --- 0.16045 0.16106 0.16190 0.16320 0.17417 Eigenvalues --- 0.23752 0.28673 0.28876 0.30009 0.34886 Eigenvalues --- 0.36549 0.37160 0.37219 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37239 0.37341 0.37432 Eigenvalues --- 0.39392 0.54156 0.57714 RFO step: Lambda=-1.75154794D-04 EMin= 1.83048858D-03 Quartic linear search produced a step of -0.32017. Iteration 1 RMS(Cart)= 0.01423631 RMS(Int)= 0.00074786 Iteration 2 RMS(Cart)= 0.00078389 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06099 -0.00017 -0.00008 -0.00050 -0.00059 2.06040 R2 2.05950 -0.00031 -0.00013 -0.00094 -0.00108 2.05842 R3 2.06196 0.00003 -0.00007 0.00007 -0.00001 2.06195 R4 2.83937 0.00014 0.00125 0.00128 0.00253 2.84191 R5 2.06015 0.00131 0.00068 0.00247 0.00315 2.06330 R6 2.06634 0.00045 0.00034 0.00111 0.00145 2.06779 R7 2.97100 -0.00520 -0.00484 -0.01129 -0.01612 2.95488 R8 2.58763 0.00002 0.00169 0.00246 0.00415 2.59178 R9 2.06133 -0.00006 -0.00004 -0.00019 -0.00022 2.06111 R10 2.06070 -0.00010 -0.00007 -0.00031 -0.00039 2.06031 R11 2.06156 -0.00008 -0.00002 -0.00033 -0.00035 2.06120 R12 2.83832 0.00040 0.00030 0.00222 0.00252 2.84084 R13 2.06071 0.00000 0.00000 0.00006 0.00006 2.06077 R14 2.05784 0.00006 -0.00012 -0.00021 -0.00032 2.05752 R15 2.06064 -0.00011 -0.00009 -0.00039 -0.00047 2.06017 R16 2.84772 0.00019 0.00052 0.00148 0.00200 2.84971 R17 1.82705 0.00040 -0.00005 0.00104 0.00099 1.82804 A1 1.90914 0.00039 0.00102 0.00398 0.00499 1.91413 A2 1.91478 -0.00008 0.00032 -0.00079 -0.00047 1.91431 A3 1.90262 -0.00020 -0.00027 -0.00110 -0.00137 1.90124 A4 1.93382 -0.00026 -0.00046 -0.00292 -0.00338 1.93044 A5 1.89913 -0.00012 -0.00014 0.00031 0.00017 1.89930 A6 1.90401 0.00027 -0.00047 0.00054 0.00007 1.90408 A7 1.93524 -0.00070 -0.00093 -0.00322 -0.00417 1.93107 A8 1.82475 0.00065 0.00255 0.00071 0.00329 1.82804 A9 1.90017 0.00211 0.00497 0.00774 0.01272 1.91289 A10 1.83652 0.00167 -0.00019 0.00533 0.00514 1.84166 A11 2.00480 0.00117 -0.00140 -0.00091 -0.00230 2.00251 A12 1.95371 -0.00507 -0.00496 -0.00992 -0.01487 1.93884 A13 1.91512 -0.00013 0.00014 -0.00096 -0.00082 1.91429 A14 1.92062 -0.00003 0.00011 -0.00002 0.00009 1.92071 A15 1.90438 0.00012 0.00019 0.00038 0.00058 1.90496 A16 1.91564 -0.00008 0.00001 -0.00040 -0.00039 1.91524 A17 1.89974 0.00014 -0.00050 0.00134 0.00084 1.90059 A18 1.90813 -0.00002 0.00003 -0.00031 -0.00028 1.90785 A19 1.92132 -0.00019 0.00019 -0.00121 -0.00103 1.92030 A20 1.91998 -0.00012 0.00006 -0.00075 -0.00069 1.91929 A21 1.89834 0.00024 -0.00017 0.00093 0.00076 1.89910 A22 1.93148 -0.00003 0.00026 -0.00003 0.00023 1.93171 A23 1.89375 -0.00002 0.00005 0.00068 0.00072 1.89448 A24 1.89831 0.00013 -0.00040 0.00045 0.00005 1.89836 A25 1.91167 0.00016 -0.00022 0.00290 0.00268 1.91435 A26 1.92380 -0.00001 -0.00015 -0.00144 -0.00160 1.92220 A27 1.91753 -0.00015 -0.00010 -0.00219 -0.00230 1.91523 A28 1.88695 0.00010 0.00020 0.00117 0.00137 1.88832 A29 1.89818 -0.00026 0.00055 0.00102 0.00157 1.89975 A30 1.92525 0.00016 -0.00027 -0.00133 -0.00160 1.92365 A31 1.94798 -0.00015 -0.00011 -0.00065 -0.00076 1.94722 D1 3.12073 0.00012 0.00265 0.00052 0.00318 3.12390 D2 1.04670 -0.00009 0.00264 -0.00183 0.00081 1.04751 D3 -1.07848 -0.00019 0.00313 0.00222 0.00535 -1.07313 D4 -1.08156 0.00041 0.00364 0.00486 0.00850 -1.07306 D5 3.12759 0.00020 0.00363 0.00251 0.00614 3.13373 D6 1.00242 0.00010 0.00412 0.00656 0.01068 1.01309 D7 1.03011 0.00018 0.00271 0.00182 0.00453 1.03464 D8 -1.04392 -0.00003 0.00269 -0.00053 0.00217 -1.04175 D9 3.11409 -0.00013 0.00319 0.00351 0.00670 3.12079 D10 3.10852 0.00000 0.00457 0.00403 0.00859 3.11712 D11 -1.07797 0.00014 0.00438 0.00468 0.00905 -1.06892 D12 1.01268 0.00024 0.00449 0.00434 0.00883 1.02150 D13 -1.13455 0.00022 0.00456 0.00301 0.00758 -1.12697 D14 0.96214 0.00035 0.00437 0.00366 0.00804 0.97018 D15 3.05279 0.00046 0.00448 0.00333 0.00781 3.06060 D16 1.05431 -0.00033 -0.00031 -0.00060 -0.00093 1.05339 D17 -3.13219 -0.00019 -0.00050 0.00004 -0.00046 -3.13265 D18 -1.04154 -0.00009 -0.00040 -0.00029 -0.00069 -1.04223 D19 2.56874 0.00066 -0.08776 -0.01077 -0.09851 2.47023 D20 0.38705 -0.00098 -0.08949 -0.01205 -0.10153 0.28553 D21 -1.70588 -0.00015 -0.08451 -0.01083 -0.09537 -1.80125 D22 3.11791 0.00007 0.00169 -0.01375 -0.01206 3.10585 D23 1.02884 -0.00017 0.00192 -0.01714 -0.01522 1.01362 D24 -1.04469 -0.00001 0.00129 -0.01832 -0.01703 -1.06172 D25 -1.07575 0.00006 0.00167 -0.01389 -0.01222 -1.08796 D26 3.11837 -0.00018 0.00191 -0.01729 -0.01538 3.10299 D27 1.04484 -0.00002 0.00128 -0.01846 -0.01719 1.02766 D28 1.01664 0.00004 0.00141 -0.01376 -0.01235 1.00428 D29 -1.07243 -0.00020 0.00164 -0.01716 -0.01551 -1.08795 D30 3.13723 -0.00004 0.00101 -0.01834 -0.01732 3.11990 D31 3.09690 0.00000 0.00130 -0.01578 -0.01448 3.08242 D32 -1.09407 -0.00005 0.00131 -0.01293 -0.01162 -1.10569 D33 0.97260 0.00001 0.00172 -0.01166 -0.00994 0.96265 D34 -1.09632 -0.00010 0.00145 -0.01631 -0.01485 -1.11117 D35 0.99590 -0.00015 0.00146 -0.01346 -0.01200 0.98390 D36 3.06256 -0.00009 0.00188 -0.01219 -0.01032 3.05225 D37 1.00589 -0.00007 0.00156 -0.01568 -0.01412 0.99178 D38 3.09811 -0.00012 0.00157 -0.01283 -0.01126 3.08685 D39 -1.11841 -0.00006 0.00199 -0.01157 -0.00958 -1.12799 Item Value Threshold Converged? Maximum Force 0.005204 0.000015 NO RMS Force 0.000884 0.000010 NO Maximum Displacement 0.069275 0.000060 NO RMS Displacement 0.014282 0.000040 NO Predicted change in Energy=-1.601882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044558 1.423462 -0.038554 2 1 0 -4.444069 2.437716 -0.016825 3 1 0 -4.360445 0.924464 -0.953826 4 1 0 -4.390678 0.873302 0.837863 5 6 0 -1.950738 0.042740 -0.020606 6 1 0 -0.868245 0.185121 -0.029296 7 1 0 -2.272925 -0.408273 0.922856 8 6 0 -2.073919 2.184642 1.232330 9 1 0 -0.983394 2.191787 1.249942 10 1 0 -2.447799 3.208792 1.228051 11 1 0 -2.458538 1.655784 2.105311 12 6 0 -2.046734 2.222933 -1.237212 13 1 0 -0.961905 2.315497 -1.175614 14 1 0 -2.322423 1.649514 -2.120758 15 1 0 -2.503959 3.212296 -1.262230 16 7 0 -2.542336 1.490151 -0.015951 17 8 0 -2.333602 -0.643220 -1.144845 18 1 0 -3.038286 -1.277211 -0.951838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090317 0.000000 3 H 1.089268 1.781823 0.000000 4 H 1.091138 1.783462 1.792675 0.000000 5 C 2.508146 3.457256 2.730389 2.716635 0.000000 6 H 3.409184 4.226210 3.687390 3.692302 1.091851 7 H 2.723645 3.700880 3.107388 2.476799 1.094228 8 C 2.465352 2.691105 3.405221 2.691206 2.484506 9 H 3.408999 3.693433 4.226958 3.676655 2.677397 10 H 2.709489 2.475756 3.692824 3.062930 3.439491 11 H 2.676862 3.009520 3.675649 2.439645 2.716485 12 C 2.463177 2.698646 2.668255 3.409035 2.498517 13 H 3.404612 3.671947 3.678890 4.229717 2.734458 14 H 2.711535 3.090174 2.457836 3.692374 2.670302 15 H 2.659090 2.432084 2.962402 3.666197 3.448735 16 N 1.503872 2.124727 2.122529 2.127409 1.563653 17 O 2.902141 3.901111 2.569477 3.234584 1.371510 18 H 3.023294 4.080583 2.568167 3.107524 1.947363 6 7 8 9 10 6 H 0.000000 7 H 1.797730 0.000000 8 C 2.653947 2.618890 0.000000 9 H 2.382524 2.920648 1.090690 0.000000 10 H 3.635725 3.634127 1.090269 1.783048 0.000000 11 H 3.041122 2.385997 1.090742 1.787457 1.783685 12 C 2.645860 3.411788 2.469989 2.705106 2.685200 13 H 2.421016 3.679846 2.655540 2.428804 2.963691 14 H 2.938247 3.674306 3.404602 3.667244 3.696159 15 H 3.655062 4.235150 2.732003 3.108788 2.490917 16 N 2.122701 2.134936 1.503309 2.127223 2.123724 17 O 2.019374 2.081891 3.703404 3.949093 4.525668 18 H 2.774631 2.203477 4.205357 4.593949 5.022431 11 12 13 14 15 11 H 0.000000 12 C 3.415216 0.000000 13 H 3.666005 1.090512 0.000000 14 H 4.228265 1.088791 1.785453 0.000000 15 H 3.710138 1.090193 1.785968 1.792292 0.000000 16 N 2.129368 1.508002 2.126917 2.122256 2.126139 17 O 3.983031 2.881954 3.261366 2.491819 3.861063 18 H 4.276064 3.649058 4.155597 3.231804 4.531835 16 17 18 16 N 0.000000 17 O 2.422652 0.000000 18 H 2.963131 0.967355 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): 4.5442955 2.6643858 2.6573402 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.4703935052 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.009602 -0.004186 -0.017340 Rot= 0.999998 -0.001360 -0.000870 0.001034 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394639119 A.U. after 12 cycles NFock= 12 Conv=0.39D-09 -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 -0.000170963 0.000266036 -0.000433327 2 1 0.000147572 -0.000016134 0.000111120 3 1 0.000286571 -0.000270185 0.000156163 4 1 -0.000019117 -0.000014524 0.000052156 5 6 -0.000683117 0.002015656 0.000547250 6 1 0.000504842 0.000297454 0.000543659 7 1 0.000248188 -0.000091522 -0.000109232 8 6 0.000132193 0.000083284 -0.000034723 9 1 0.000030608 0.000002652 -0.000028722 10 1 0.000014245 0.000000290 -0.000052229 11 1 -0.000068824 -0.000021986 -0.000012319 12 6 0.000048575 -0.000089014 -0.000044119 13 1 0.000030770 -0.000022692 0.000002053 14 1 -0.000060058 -0.000184020 -0.000026947 15 1 -0.000062670 -0.000047912 -0.000014319 16 7 0.000432181 -0.003113700 -0.000194842 17 8 -0.000980845 0.000634670 -0.000437291 18 1 0.000169848 0.000571647 -0.000024329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113700 RMS 0.000577045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003455800 RMS 0.000546158 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.84D-04 DEPred=-1.60D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 6.0506D-01 5.5359D-01 Trust test= 1.15D+00 RLast= 1.85D-01 DXMaxT set to 5.54D-01 ITU= 1 0 -1 1 1 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00205 0.00231 0.00316 0.00459 0.00615 Eigenvalues --- 0.04467 0.04967 0.05220 0.05639 0.05747 Eigenvalues --- 0.05793 0.05821 0.05848 0.05889 0.06038 Eigenvalues --- 0.06373 0.10391 0.13782 0.14481 0.14744 Eigenvalues --- 0.15330 0.15802 0.16000 0.16001 0.16021 Eigenvalues --- 0.16047 0.16126 0.16286 0.16355 0.17883 Eigenvalues --- 0.22244 0.27640 0.28685 0.29444 0.32513 Eigenvalues --- 0.36237 0.36944 0.37221 0.37229 0.37230 Eigenvalues --- 0.37230 0.37233 0.37290 0.37341 0.37350 Eigenvalues --- 0.37625 0.41211 0.56248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.25462734D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41403 -0.41403 Iteration 1 RMS(Cart)= 0.00989715 RMS(Int)= 0.00004906 Iteration 2 RMS(Cart)= 0.00005291 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06040 -0.00007 -0.00024 -0.00025 -0.00050 2.05990 R2 2.05842 -0.00009 -0.00045 -0.00026 -0.00070 2.05771 R3 2.06195 0.00006 0.00000 0.00022 0.00022 2.06217 R4 2.84191 -0.00024 0.00105 -0.00039 0.00066 2.84256 R5 2.06330 0.00053 0.00130 0.00067 0.00197 2.06527 R6 2.06779 -0.00013 0.00060 -0.00057 0.00003 2.06782 R7 2.95488 -0.00346 -0.00668 -0.01012 -0.01679 2.93808 R8 2.59178 0.00000 0.00172 0.00131 0.00303 2.59481 R9 2.06111 0.00003 -0.00009 0.00009 -0.00001 2.06110 R10 2.06031 -0.00001 -0.00016 -0.00003 -0.00019 2.06012 R11 2.06120 0.00002 -0.00015 0.00008 -0.00006 2.06114 R12 2.84084 -0.00004 0.00105 0.00024 0.00129 2.84213 R13 2.06077 0.00003 0.00003 0.00009 0.00012 2.06088 R14 2.05752 0.00013 -0.00013 0.00012 -0.00001 2.05751 R15 2.06017 -0.00002 -0.00020 -0.00007 -0.00027 2.05990 R16 2.84971 -0.00011 0.00083 0.00031 0.00114 2.85085 R17 1.82804 -0.00050 0.00041 -0.00075 -0.00034 1.82770 A1 1.91413 0.00032 0.00207 0.00218 0.00425 1.91838 A2 1.91431 0.00003 -0.00020 0.00017 -0.00003 1.91428 A3 1.90124 -0.00010 -0.00057 -0.00021 -0.00078 1.90046 A4 1.93044 0.00005 -0.00140 0.00005 -0.00135 1.92909 A5 1.89930 -0.00035 0.00007 -0.00200 -0.00194 1.89736 A6 1.90408 0.00004 0.00003 -0.00022 -0.00019 1.90389 A7 1.93107 -0.00042 -0.00173 -0.00217 -0.00392 1.92715 A8 1.82804 0.00047 0.00136 0.00242 0.00380 1.83184 A9 1.91289 0.00108 0.00527 -0.00014 0.00515 1.91804 A10 1.84166 0.00096 0.00213 0.00464 0.00675 1.84841 A11 2.00251 0.00076 -0.00095 -0.00006 -0.00100 2.00150 A12 1.93884 -0.00294 -0.00616 -0.00439 -0.01054 1.92830 A13 1.91429 0.00002 -0.00034 0.00020 -0.00014 1.91415 A14 1.92071 0.00006 0.00004 0.00073 0.00077 1.92148 A15 1.90496 -0.00001 0.00024 -0.00056 -0.00032 1.90464 A16 1.91524 0.00005 -0.00016 0.00066 0.00049 1.91574 A17 1.90059 -0.00005 0.00035 -0.00039 -0.00004 1.90055 A18 1.90785 -0.00006 -0.00012 -0.00065 -0.00077 1.90708 A19 1.92030 0.00006 -0.00043 0.00046 0.00004 1.92033 A20 1.91929 0.00005 -0.00029 0.00086 0.00057 1.91986 A21 1.89910 0.00003 0.00031 -0.00010 0.00022 1.89931 A22 1.93171 0.00008 0.00010 0.00045 0.00054 1.93225 A23 1.89448 -0.00022 0.00030 -0.00124 -0.00094 1.89354 A24 1.89836 0.00000 0.00002 -0.00048 -0.00046 1.89790 A25 1.91435 0.00000 0.00111 0.00098 0.00208 1.91643 A26 1.92220 0.00001 -0.00066 0.00049 -0.00018 1.92202 A27 1.91523 0.00000 -0.00095 -0.00123 -0.00218 1.91305 A28 1.88832 0.00022 0.00057 0.00270 0.00327 1.89159 A29 1.89975 -0.00031 0.00065 -0.00253 -0.00187 1.89788 A30 1.92365 0.00008 -0.00066 -0.00039 -0.00106 1.92259 A31 1.94722 -0.00025 -0.00031 -0.00222 -0.00254 1.94468 D1 3.12390 0.00023 0.00132 0.01015 0.01147 3.13537 D2 1.04751 -0.00005 0.00034 0.00593 0.00626 1.05377 D3 -1.07313 -0.00016 0.00221 0.00690 0.00911 -1.06402 D4 -1.07306 0.00035 0.00352 0.01149 0.01501 -1.05805 D5 3.13373 0.00008 0.00254 0.00727 0.00981 -3.13964 D6 1.01309 -0.00003 0.00442 0.00824 0.01265 1.02575 D7 1.03464 0.00023 0.00187 0.01020 0.01208 1.04672 D8 -1.04175 -0.00005 0.00090 0.00598 0.00688 -1.03487 D9 3.12079 -0.00016 0.00277 0.00695 0.00972 3.13052 D10 3.11712 -0.00007 0.00356 0.00745 0.01100 3.12812 D11 -1.06892 0.00008 0.00375 0.01026 0.01400 -1.05492 D12 1.02150 0.00012 0.00365 0.00991 0.01355 1.03506 D13 -1.12697 0.00008 0.00314 0.00810 0.01125 -1.11572 D14 0.97018 0.00023 0.00333 0.01091 0.01425 0.98443 D15 3.06060 0.00027 0.00323 0.01056 0.01380 3.07440 D16 1.05339 -0.00013 -0.00038 0.00845 0.00806 1.06144 D17 -3.13265 0.00002 -0.00019 0.01125 0.01106 -3.12159 D18 -1.04223 0.00006 -0.00029 0.01090 0.01061 -1.03162 D19 2.47023 0.00063 -0.04079 0.03059 -0.01017 2.46005 D20 0.28553 -0.00027 -0.04204 0.03366 -0.00835 0.27717 D21 -1.80125 0.00014 -0.03949 0.03092 -0.00860 -1.80985 D22 3.10585 0.00002 -0.00499 0.00154 -0.00345 3.10239 D23 1.01362 -0.00011 -0.00630 -0.00159 -0.00789 1.00572 D24 -1.06172 0.00009 -0.00705 0.00007 -0.00698 -1.06870 D25 -1.08796 0.00001 -0.00506 0.00122 -0.00384 -1.09180 D26 3.10299 -0.00013 -0.00637 -0.00191 -0.00828 3.09471 D27 1.02766 0.00007 -0.00712 -0.00025 -0.00736 1.02029 D28 1.00428 0.00000 -0.00511 0.00139 -0.00372 1.00056 D29 -1.08795 -0.00014 -0.00642 -0.00174 -0.00816 -1.09611 D30 3.11990 0.00006 -0.00717 -0.00008 -0.00725 3.11265 D31 3.08242 0.00011 -0.00599 -0.00087 -0.00686 3.07556 D32 -1.10569 -0.00009 -0.00481 -0.00196 -0.00677 -1.11246 D33 0.96265 0.00004 -0.00412 -0.00043 -0.00454 0.95811 D34 -1.11117 0.00007 -0.00615 -0.00109 -0.00724 -1.11841 D35 0.98390 -0.00013 -0.00497 -0.00218 -0.00715 0.97676 D36 3.05225 0.00000 -0.00427 -0.00065 -0.00492 3.04733 D37 0.99178 0.00003 -0.00585 -0.00156 -0.00741 0.98437 D38 3.08685 -0.00016 -0.00466 -0.00266 -0.00732 3.07953 D39 -1.12799 -0.00004 -0.00397 -0.00112 -0.00509 -1.13309 Item Value Threshold Converged? Maximum Force 0.003456 0.000015 NO RMS Force 0.000546 0.000010 NO Maximum Displacement 0.037180 0.000060 NO RMS Displacement 0.009901 0.000040 NO Predicted change in Energy=-6.170395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044073 1.421078 -0.035169 2 1 0 -4.441323 2.436109 -0.024039 3 1 0 -4.358255 0.909754 -0.943756 4 1 0 -4.390946 0.880987 0.847339 5 6 0 -1.951891 0.047328 -0.019291 6 1 0 -0.867922 0.186678 -0.016580 7 1 0 -2.279653 -0.415170 0.916678 8 6 0 -2.072027 2.185387 1.232993 9 1 0 -0.981511 2.188051 1.252071 10 1 0 -2.441412 3.211018 1.222535 11 1 0 -2.460809 1.662263 2.107542 12 6 0 -2.048113 2.217284 -1.236817 13 1 0 -0.963816 2.316083 -1.174457 14 1 0 -2.319706 1.638270 -2.117970 15 1 0 -2.511287 3.203611 -1.265864 16 7 0 -2.541417 1.485979 -0.012997 17 8 0 -2.333929 -0.623545 -1.154814 18 1 0 -3.036464 -1.261668 -0.968603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090055 0.000000 3 H 1.088896 1.783967 0.000000 4 H 1.091255 1.783323 1.791624 0.000000 5 C 2.502932 3.450155 2.718272 2.719379 0.000000 6 H 3.407642 4.222463 3.683058 3.693253 1.092893 7 H 2.718639 3.699670 3.088240 2.478384 1.094245 8 C 2.466043 2.693799 3.404749 2.688414 2.480714 9 H 3.409475 3.695983 4.225885 3.673754 2.672208 10 H 2.711867 2.480740 3.696338 3.061127 3.433758 11 H 2.675089 3.010799 3.671102 2.433913 2.718535 12 C 2.462064 2.691871 2.670632 3.408557 2.490048 13 H 3.403967 3.664822 3.681467 4.229938 2.730924 14 H 2.712688 3.085831 2.462762 3.695480 2.659105 15 H 2.653576 2.419964 2.962570 3.659689 3.439330 16 N 1.504220 2.124267 2.121143 2.127663 1.554766 17 O 2.891138 3.883457 2.548224 3.240918 1.373112 18 H 3.013918 4.066864 2.542208 3.118210 1.947040 6 7 8 9 10 6 H 0.000000 7 H 1.796157 0.000000 8 C 2.646912 2.627939 0.000000 9 H 2.372314 2.928212 1.090687 0.000000 10 H 3.627383 3.642658 1.090171 1.782876 0.000000 11 H 3.037521 2.401396 1.090709 1.787906 1.783887 12 C 2.646732 3.408954 2.470131 2.707962 2.681529 13 H 2.425745 3.682936 2.653494 2.429968 2.954618 14 H 2.937794 3.664330 3.404356 3.667452 3.694228 15 H 3.655577 4.232343 2.733865 3.116341 2.489391 16 N 2.118674 2.132413 1.503991 2.127583 2.124217 17 O 2.025146 2.082654 3.695986 3.940457 4.513005 18 H 2.776082 2.200820 4.202304 4.588550 5.015984 11 12 13 14 15 11 H 0.000000 12 C 3.415128 0.000000 13 H 3.666059 1.090573 0.000000 14 H 4.227935 1.088785 1.785521 0.000000 15 H 3.709201 1.090053 1.786261 1.792507 0.000000 16 N 2.129380 1.508606 2.127648 2.122089 2.126228 17 O 3.985471 2.856348 3.243302 2.458389 3.832872 18 H 4.282922 3.626553 4.139873 3.200692 4.505873 16 17 18 16 N 0.000000 17 O 2.407673 0.000000 18 H 2.950902 0.967177 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): 4.5518486 2.6798378 2.6727315 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8741491031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001145 0.004731 -0.008530 Rot= 0.999999 -0.001002 -0.000358 -0.000187 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394703167 A.U. after 11 cycles NFock= 11 Conv=0.26D-09 -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 -0.000026319 -0.000113995 0.000115888 2 1 -0.000008542 -0.000005524 -0.000065131 3 1 0.000026203 0.000059073 -0.000109465 4 1 0.000054455 0.000011328 0.000046336 5 6 -0.000426258 0.000683054 0.000042570 6 1 -0.000065746 -0.000049654 0.000031537 7 1 0.000119534 0.000015541 -0.000042789 8 6 -0.000007783 0.000000808 -0.000101834 9 1 0.000014146 0.000000205 -0.000020299 10 1 -0.000054507 0.000004739 -0.000021725 11 1 0.000007412 -0.000036652 0.000034343 12 6 0.000125392 0.000104410 -0.000237870 13 1 -0.000005833 -0.000048394 0.000042150 14 1 -0.000046091 -0.000016949 0.000028887 15 1 -0.000005794 0.000011857 0.000026729 16 7 0.000248933 -0.000361204 0.000402052 17 8 -0.000253175 -0.000491448 -0.000043747 18 1 0.000303972 0.000232804 -0.000127632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683054 RMS 0.000175339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483374 RMS 0.000092353 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -6.40D-05 DEPred=-6.17D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 9.3102D-01 1.8811D-01 Trust test= 1.04D+00 RLast= 6.27D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 -1 1 1 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00208 0.00231 0.00320 0.00397 0.00610 Eigenvalues --- 0.04470 0.04949 0.05222 0.05646 0.05756 Eigenvalues --- 0.05804 0.05839 0.05854 0.05894 0.06065 Eigenvalues --- 0.06351 0.10102 0.13786 0.14482 0.14759 Eigenvalues --- 0.15239 0.15875 0.16000 0.16001 0.16018 Eigenvalues --- 0.16066 0.16127 0.16256 0.16343 0.17811 Eigenvalues --- 0.20579 0.28274 0.28720 0.30136 0.33000 Eigenvalues --- 0.36374 0.36887 0.37221 0.37228 0.37230 Eigenvalues --- 0.37230 0.37233 0.37283 0.37344 0.37421 Eigenvalues --- 0.37535 0.41932 0.56278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.50137017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02866 -0.02950 0.00084 Iteration 1 RMS(Cart)= 0.00327676 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 -0.00001 0.00001 0.00000 2.05990 R2 2.05771 0.00006 -0.00002 0.00012 0.00010 2.05782 R3 2.06217 0.00001 0.00001 0.00001 0.00002 2.06219 R4 2.84256 -0.00004 0.00002 0.00004 0.00006 2.84263 R5 2.06527 -0.00007 0.00005 -0.00012 -0.00006 2.06521 R6 2.06782 -0.00008 0.00000 -0.00021 -0.00021 2.06761 R7 2.93808 -0.00048 -0.00047 -0.00212 -0.00258 2.93550 R8 2.59481 0.00025 0.00008 0.00092 0.00100 2.59581 R9 2.06110 0.00001 0.00000 0.00003 0.00002 2.06112 R10 2.06012 0.00002 0.00000 0.00005 0.00004 2.06017 R11 2.06114 0.00004 0.00000 0.00011 0.00011 2.06125 R12 2.84213 -0.00012 0.00003 -0.00027 -0.00023 2.84190 R13 2.06088 -0.00001 0.00000 -0.00003 -0.00003 2.06085 R14 2.05751 0.00000 0.00000 -0.00003 -0.00003 2.05747 R15 2.05990 0.00001 -0.00001 0.00005 0.00004 2.05994 R16 2.85085 0.00016 0.00003 0.00077 0.00080 2.85165 R17 1.82770 -0.00040 -0.00001 -0.00061 -0.00062 1.82708 A1 1.91838 -0.00003 0.00012 -0.00051 -0.00040 1.91799 A2 1.91428 0.00004 0.00000 0.00035 0.00035 1.91462 A3 1.90046 0.00002 -0.00002 0.00002 0.00000 1.90046 A4 1.92909 0.00010 -0.00004 0.00075 0.00071 1.92980 A5 1.89736 -0.00006 -0.00006 -0.00042 -0.00048 1.89688 A6 1.90389 -0.00007 -0.00001 -0.00019 -0.00020 1.90369 A7 1.92715 -0.00003 -0.00011 -0.00074 -0.00085 1.92630 A8 1.83184 -0.00006 0.00011 -0.00009 0.00002 1.83185 A9 1.91804 -0.00011 0.00014 -0.00016 -0.00002 1.91802 A10 1.84841 -0.00003 0.00019 0.00052 0.00070 1.84911 A11 2.00150 -0.00007 -0.00003 -0.00013 -0.00016 2.00135 A12 1.92830 0.00031 -0.00029 0.00064 0.00035 1.92865 A13 1.91415 0.00004 0.00000 0.00029 0.00028 1.91444 A14 1.92148 0.00000 0.00002 0.00003 0.00005 1.92153 A15 1.90464 -0.00002 -0.00001 -0.00008 -0.00009 1.90454 A16 1.91574 0.00002 0.00001 0.00011 0.00012 1.91586 A17 1.90055 -0.00006 0.00000 -0.00038 -0.00039 1.90016 A18 1.90708 0.00001 -0.00002 0.00004 0.00001 1.90710 A19 1.92033 0.00006 0.00000 0.00020 0.00021 1.92054 A20 1.91986 0.00004 0.00002 0.00026 0.00027 1.92013 A21 1.89931 -0.00007 0.00001 -0.00041 -0.00041 1.89891 A22 1.93225 0.00003 0.00002 0.00016 0.00017 1.93243 A23 1.89354 -0.00006 -0.00003 -0.00023 -0.00026 1.89328 A24 1.89790 -0.00001 -0.00001 0.00001 -0.00001 1.89789 A25 1.91643 -0.00005 0.00006 -0.00050 -0.00044 1.91599 A26 1.92202 0.00001 0.00000 0.00022 0.00022 1.92224 A27 1.91305 0.00003 -0.00006 0.00012 0.00006 1.91311 A28 1.89159 0.00005 0.00009 0.00032 0.00041 1.89200 A29 1.89788 -0.00002 -0.00005 -0.00012 -0.00017 1.89770 A30 1.92259 -0.00002 -0.00003 -0.00005 -0.00008 1.92251 A31 1.94468 0.00010 -0.00007 0.00035 0.00028 1.94496 D1 3.13537 0.00005 0.00033 0.00166 0.00199 3.13736 D2 1.05377 0.00001 0.00018 0.00144 0.00162 1.05539 D3 -1.06402 0.00001 0.00026 0.00128 0.00154 -1.06248 D4 -1.05805 -0.00001 0.00042 0.00081 0.00123 -1.05682 D5 -3.13964 -0.00005 0.00028 0.00058 0.00086 -3.13878 D6 1.02575 -0.00004 0.00035 0.00043 0.00078 1.02653 D7 1.04672 0.00003 0.00034 0.00135 0.00169 1.04841 D8 -1.03487 -0.00001 0.00020 0.00112 0.00132 -1.03356 D9 3.13052 -0.00001 0.00027 0.00097 0.00124 3.13176 D10 3.12812 0.00002 0.00031 0.00281 0.00311 3.13123 D11 -1.05492 0.00004 0.00039 0.00298 0.00337 -1.05154 D12 1.03506 0.00003 0.00038 0.00304 0.00342 1.03847 D13 -1.11572 -0.00005 0.00032 0.00215 0.00247 -1.11325 D14 0.98443 -0.00004 0.00040 0.00233 0.00273 0.98716 D15 3.07440 -0.00005 0.00039 0.00238 0.00277 3.07717 D16 1.06144 0.00003 0.00023 0.00272 0.00295 1.06440 D17 -3.12159 0.00005 0.00032 0.00289 0.00321 -3.11838 D18 -1.03162 0.00004 0.00030 0.00295 0.00325 -1.02836 D19 2.46005 -0.00009 -0.00021 -0.00440 -0.00461 2.45544 D20 0.27717 0.00010 -0.00015 -0.00318 -0.00333 0.27384 D21 -1.80985 -0.00005 -0.00017 -0.00423 -0.00440 -1.81425 D22 3.10239 0.00000 -0.00009 0.00567 0.00558 3.10797 D23 1.00572 0.00002 -0.00021 0.00594 0.00573 1.01145 D24 -1.06870 0.00003 -0.00019 0.00593 0.00574 -1.06296 D25 -1.09180 0.00000 -0.00010 0.00574 0.00564 -1.08617 D26 3.09471 0.00002 -0.00022 0.00601 0.00579 3.10050 D27 1.02029 0.00003 -0.00020 0.00600 0.00580 1.02609 D28 1.00056 0.00000 -0.00010 0.00566 0.00556 1.00612 D29 -1.09611 0.00002 -0.00022 0.00594 0.00571 -1.09040 D30 3.11265 0.00003 -0.00019 0.00592 0.00572 3.11838 D31 3.07556 0.00004 -0.00018 0.00564 0.00546 3.08102 D32 -1.11246 -0.00001 -0.00018 0.00503 0.00485 -1.10761 D33 0.95811 0.00002 -0.00012 0.00532 0.00520 0.96331 D34 -1.11841 0.00004 -0.00019 0.00551 0.00532 -1.11309 D35 0.97676 -0.00002 -0.00019 0.00490 0.00471 0.98146 D36 3.04733 0.00002 -0.00013 0.00519 0.00506 3.05238 D37 0.98437 0.00004 -0.00020 0.00557 0.00537 0.98974 D38 3.07953 -0.00002 -0.00020 0.00496 0.00476 3.08429 D39 -1.13309 0.00002 -0.00014 0.00525 0.00511 -1.12797 Item Value Threshold Converged? Maximum Force 0.000483 0.000015 NO RMS Force 0.000092 0.000010 NO Maximum Displacement 0.011268 0.000060 NO RMS Displacement 0.003277 0.000040 NO Predicted change in Energy=-2.266211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044253 1.421154 -0.034733 2 1 0 -4.441361 2.436262 -0.025854 3 1 0 -4.357913 0.908513 -0.942823 4 1 0 -4.391115 0.882719 0.848803 5 6 0 -1.953347 0.048179 -0.018496 6 1 0 -0.869343 0.186889 -0.012458 7 1 0 -2.283158 -0.415456 0.916060 8 6 0 -2.071907 2.185821 1.232969 9 1 0 -0.981350 2.193209 1.249008 10 1 0 -2.446069 3.209760 1.224399 11 1 0 -2.456039 1.659946 2.107997 12 6 0 -2.047849 2.216571 -1.237031 13 1 0 -0.962978 2.310120 -1.176896 14 1 0 -2.324293 1.639581 -2.117984 15 1 0 -2.506655 3.205024 -1.263810 16 7 0 -2.541558 1.485891 -0.012479 17 8 0 -2.332499 -0.622042 -1.156010 18 1 0 -3.032866 -1.262642 -0.971861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090054 0.000000 3 H 1.088950 1.783763 0.000000 4 H 1.091266 1.783549 1.792120 0.000000 5 C 2.501442 3.448653 2.715971 2.718709 0.000000 6 H 3.406459 4.221276 3.681908 3.691725 1.092860 7 H 2.716358 3.698289 3.084307 2.476543 1.094134 8 C 2.466157 2.694749 3.404616 2.687822 2.479866 9 H 3.409609 3.695407 4.225606 3.674785 2.674416 10 H 2.709006 2.478432 3.694284 3.056042 3.432661 11 H 2.677823 3.016205 3.672776 2.436015 2.715229 12 C 2.462486 2.691489 2.670950 3.408924 2.489113 13 H 3.404270 3.666055 3.680337 4.230019 2.727471 14 H 2.710333 3.081182 2.459894 3.694106 2.660453 15 H 2.656506 2.422110 2.967179 3.661615 3.438405 16 N 1.504253 2.124296 2.120861 2.127554 1.553398 17 O 2.891715 3.883011 2.547617 3.243684 1.373641 18 H 3.017263 4.069481 2.543719 3.124457 1.947439 6 7 8 9 10 6 H 0.000000 7 H 1.795506 0.000000 8 C 2.644424 2.629012 0.000000 9 H 2.372585 2.934398 1.090700 0.000000 10 H 3.626794 3.641951 1.090194 1.783083 0.000000 11 H 3.030484 2.399562 1.090769 1.787999 1.784031 12 C 2.647275 3.408628 2.470308 2.705246 2.683960 13 H 2.423385 3.681319 2.655677 2.428789 2.962285 14 H 2.942861 3.664736 3.404550 3.666965 3.694836 15 H 3.654560 4.231981 2.731608 3.108791 2.488951 16 N 2.117478 2.131684 1.503867 2.127416 2.123843 17 O 2.025563 2.082927 3.695839 3.941491 4.512422 18 H 2.775325 2.200916 4.204357 4.591719 5.016998 11 12 13 14 15 11 H 0.000000 12 C 3.415503 0.000000 13 H 3.666399 1.090556 0.000000 14 H 4.228083 1.088768 1.785622 0.000000 15 H 3.709300 1.090073 1.786434 1.792618 0.000000 16 N 2.129326 1.509029 2.127707 2.122257 2.126608 17 O 3.984529 2.854000 3.236294 2.457723 3.832543 18 H 4.284831 3.625673 4.134139 3.199777 4.508012 16 17 18 16 N 0.000000 17 O 2.407229 0.000000 18 H 2.952326 0.966848 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): 4.5526543 2.6803704 2.6737980 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9004430368 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000269 0.000877 0.000148 Rot= 1.000000 -0.000059 0.000043 -0.000045 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394705964 A.U. after 9 cycles NFock= 9 Conv=0.47D-09 -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 -0.000031731 -0.000007159 0.000038755 2 1 -0.000015546 -0.000005076 -0.000029442 3 1 0.000002057 0.000021572 -0.000028037 4 1 0.000025715 0.000013604 0.000005746 5 6 -0.000184666 0.000266642 -0.000109940 6 1 -0.000007401 -0.000082820 -0.000004864 7 1 0.000046151 -0.000020272 -0.000000241 8 6 -0.000003246 0.000018516 -0.000063139 9 1 -0.000005741 0.000001960 0.000004615 10 1 -0.000012479 -0.000007094 0.000005417 11 1 0.000003753 -0.000004069 0.000011417 12 6 0.000024776 0.000066605 -0.000110567 13 1 -0.000005550 -0.000023262 0.000020343 14 1 0.000000770 -0.000004810 0.000029407 15 1 -0.000010967 -0.000011350 0.000041966 16 7 0.000083515 -0.000165338 0.000132057 17 8 0.000025193 -0.000111480 0.000074642 18 1 0.000065396 0.000053830 -0.000018135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266642 RMS 0.000066170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161732 RMS 0.000032566 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.80D-06 DEPred=-2.27D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 9.3102D-01 7.8910D-02 Trust test= 1.23D+00 RLast= 2.63D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 0 -1 1 1 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00190 0.00231 0.00320 0.00403 0.00611 Eigenvalues --- 0.04396 0.04954 0.05254 0.05652 0.05752 Eigenvalues --- 0.05786 0.05834 0.05853 0.05877 0.06014 Eigenvalues --- 0.06381 0.09043 0.13979 0.14462 0.14771 Eigenvalues --- 0.15297 0.15748 0.15999 0.16000 0.16049 Eigenvalues --- 0.16059 0.16201 0.16252 0.16336 0.17886 Eigenvalues --- 0.20079 0.28366 0.28774 0.29491 0.33247 Eigenvalues --- 0.36201 0.37001 0.37221 0.37229 0.37230 Eigenvalues --- 0.37230 0.37237 0.37302 0.37341 0.37378 Eigenvalues --- 0.37790 0.42437 0.55581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.24903852D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31015 -0.30599 -0.01907 0.01491 Iteration 1 RMS(Cart)= 0.00126733 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00001 0.00000 0.00001 2.05991 R2 2.05782 0.00001 0.00004 0.00000 0.00005 2.05786 R3 2.06219 -0.00001 0.00001 -0.00004 -0.00003 2.06216 R4 2.84263 0.00002 -0.00002 0.00015 0.00014 2.84276 R5 2.06521 -0.00002 -0.00006 0.00004 -0.00002 2.06518 R6 2.06761 -0.00001 -0.00009 0.00007 -0.00002 2.06759 R7 2.93550 -0.00012 -0.00063 -0.00051 -0.00115 2.93435 R8 2.59581 -0.00004 0.00026 -0.00020 0.00006 2.59587 R9 2.06112 0.00000 0.00001 -0.00002 -0.00001 2.06111 R10 2.06017 0.00000 0.00002 -0.00003 -0.00001 2.06016 R11 2.06125 0.00001 0.00004 0.00000 0.00004 2.06130 R12 2.84190 -0.00004 -0.00010 0.00000 -0.00011 2.84179 R13 2.06085 -0.00001 -0.00001 -0.00001 -0.00002 2.06084 R14 2.05747 -0.00002 0.00000 -0.00005 -0.00006 2.05742 R15 2.05994 -0.00001 0.00002 -0.00004 -0.00002 2.05992 R16 2.85165 0.00003 0.00022 0.00002 0.00024 2.85190 R17 1.82708 -0.00009 -0.00021 0.00000 -0.00021 1.82687 A1 1.91799 -0.00002 -0.00018 -0.00012 -0.00030 1.91769 A2 1.91462 0.00001 0.00011 0.00005 0.00016 1.91478 A3 1.90046 0.00003 0.00002 0.00011 0.00013 1.90059 A4 1.92980 0.00003 0.00027 0.00007 0.00034 1.93013 A5 1.89688 -0.00001 -0.00016 0.00003 -0.00013 1.89675 A6 1.90369 -0.00003 -0.00006 -0.00014 -0.00020 1.90349 A7 1.92630 -0.00002 -0.00022 -0.00042 -0.00064 1.92565 A8 1.83185 0.00004 -0.00003 0.00070 0.00067 1.83252 A9 1.91802 -0.00009 -0.00017 -0.00040 -0.00057 1.91744 A10 1.84911 -0.00002 0.00017 0.00015 0.00032 1.84943 A11 2.00135 -0.00005 -0.00002 -0.00023 -0.00025 2.00110 A12 1.92865 0.00016 0.00029 0.00032 0.00060 1.92926 A13 1.91444 0.00000 0.00010 0.00001 0.00011 1.91455 A14 1.92153 -0.00001 0.00002 -0.00008 -0.00006 1.92147 A15 1.90454 0.00001 -0.00004 0.00011 0.00007 1.90461 A16 1.91586 0.00000 0.00005 -0.00009 -0.00004 1.91581 A17 1.90016 0.00000 -0.00013 0.00004 -0.00010 1.90007 A18 1.90710 0.00001 0.00001 0.00001 0.00002 1.90712 A19 1.92054 0.00002 0.00008 0.00007 0.00015 1.92069 A20 1.92013 0.00004 0.00010 0.00019 0.00029 1.92042 A21 1.89891 -0.00003 -0.00014 -0.00018 -0.00032 1.89859 A22 1.93243 0.00004 0.00005 0.00032 0.00037 1.93280 A23 1.89328 -0.00001 -0.00010 -0.00003 -0.00012 1.89316 A24 1.89789 -0.00005 0.00000 -0.00040 -0.00040 1.89749 A25 1.91599 0.00000 -0.00017 0.00029 0.00012 1.91611 A26 1.92224 0.00000 0.00009 -0.00010 -0.00001 1.92223 A27 1.91311 0.00000 0.00004 -0.00020 -0.00015 1.91295 A28 1.89200 0.00001 0.00012 0.00011 0.00023 1.89223 A29 1.89770 0.00001 -0.00009 0.00016 0.00007 1.89777 A30 1.92251 -0.00002 -0.00001 -0.00024 -0.00025 1.92226 A31 1.94496 0.00000 0.00009 -0.00014 -0.00006 1.94491 D1 3.13736 0.00001 0.00062 0.00114 0.00176 3.13912 D2 1.05539 0.00000 0.00052 0.00090 0.00141 1.05681 D3 -1.06248 0.00002 0.00044 0.00139 0.00183 -1.06066 D4 -1.05682 -0.00001 0.00032 0.00108 0.00140 -1.05542 D5 -3.13878 -0.00002 0.00022 0.00083 0.00105 -3.13773 D6 1.02653 0.00000 0.00014 0.00133 0.00146 1.02799 D7 1.04841 0.00001 0.00051 0.00110 0.00161 1.05002 D8 -1.03356 -0.00001 0.00040 0.00085 0.00126 -1.03230 D9 3.13176 0.00001 0.00032 0.00135 0.00167 3.13343 D10 3.13123 0.00000 0.00088 -0.00005 0.00083 3.13206 D11 -1.05154 0.00001 0.00097 0.00006 0.00103 -1.05051 D12 1.03847 0.00000 0.00098 -0.00008 0.00090 1.03937 D13 -1.11325 -0.00002 0.00070 -0.00015 0.00055 -1.11270 D14 0.98716 -0.00001 0.00079 -0.00004 0.00075 0.98791 D15 3.07717 -0.00002 0.00080 -0.00018 0.00062 3.07779 D16 1.06440 0.00001 0.00096 -0.00014 0.00082 1.06522 D17 -3.11838 0.00001 0.00105 -0.00003 0.00102 -3.11736 D18 -1.02836 0.00001 0.00106 -0.00017 0.00090 -1.02747 D19 2.45544 -0.00008 0.00000 -0.00077 -0.00078 2.45466 D20 0.27384 0.00007 0.00044 0.00029 0.00074 0.27457 D21 -1.81425 0.00001 0.00002 0.00002 0.00004 -1.81421 D22 3.10797 0.00001 0.00190 0.00037 0.00226 3.11023 D23 1.01145 0.00000 0.00197 0.00001 0.00198 1.01344 D24 -1.06296 0.00000 0.00201 -0.00010 0.00191 -1.06105 D25 -1.08617 0.00001 0.00191 0.00047 0.00238 -1.08378 D26 3.10050 0.00001 0.00199 0.00011 0.00210 3.10260 D27 1.02609 0.00000 0.00202 0.00000 0.00203 1.02812 D28 1.00612 0.00001 0.00189 0.00039 0.00228 1.00841 D29 -1.09040 0.00000 0.00197 0.00003 0.00200 -1.08839 D30 3.11838 0.00000 0.00200 -0.00008 0.00193 3.12030 D31 3.08102 0.00000 0.00188 -0.00006 0.00182 3.08284 D32 -1.10761 0.00000 0.00165 0.00027 0.00192 -1.10570 D33 0.96331 0.00001 0.00174 0.00035 0.00209 0.96540 D34 -1.11309 0.00000 0.00184 -0.00008 0.00176 -1.11133 D35 0.98146 0.00000 0.00161 0.00024 0.00185 0.98331 D36 3.05238 0.00001 0.00170 0.00032 0.00202 3.05441 D37 0.98974 0.00000 0.00185 0.00005 0.00190 0.99163 D38 3.08429 0.00000 0.00161 0.00038 0.00199 3.08628 D39 -1.12797 0.00001 0.00171 0.00046 0.00217 -1.12581 Item Value Threshold Converged? Maximum Force 0.000162 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.003863 0.000060 NO RMS Displacement 0.001267 0.000040 NO Predicted change in Energy=-3.952567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044357 1.421263 -0.034726 2 1 0 -4.441360 2.436430 -0.027652 3 1 0 -4.357892 0.907433 -0.942217 4 1 0 -4.391249 0.884274 0.849659 5 6 0 -1.953725 0.048485 -0.018402 6 1 0 -0.869632 0.186368 -0.011417 7 1 0 -2.283943 -0.415638 0.915756 8 6 0 -2.071903 2.185879 1.232851 9 1 0 -0.981352 2.195112 1.247904 10 1 0 -2.447923 3.209137 1.225018 11 1 0 -2.454294 1.659009 2.108071 12 6 0 -2.047817 2.216484 -1.236996 13 1 0 -0.962751 2.308076 -1.177531 14 1 0 -2.326019 1.640442 -2.117979 15 1 0 -2.505206 3.205621 -1.262240 16 7 0 -2.541577 1.485689 -0.012374 17 8 0 -2.331587 -0.621987 -1.156236 18 1 0 -3.031967 -1.262578 -0.972690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090058 0.000000 3 H 1.088975 1.783600 0.000000 4 H 1.091251 1.783640 1.792336 0.000000 5 C 2.501105 3.448289 2.715004 2.719117 0.000000 6 H 3.406521 4.221408 3.681614 3.691925 1.092848 7 H 2.716004 3.698481 3.082830 2.476869 1.094123 8 C 2.466164 2.695547 3.404570 2.687077 2.479527 9 H 3.409690 3.695529 4.225610 3.674820 2.675267 10 H 2.707775 2.477912 3.693607 3.053260 3.432208 11 H 2.678881 3.018961 3.673256 2.436311 2.714083 12 C 2.462519 2.690713 2.671509 3.408898 2.488784 13 H 3.404223 3.665981 3.680239 4.229812 2.726052 14 H 2.709366 3.078592 2.459314 3.693757 2.661043 15 H 2.657011 2.421684 2.969264 3.661411 3.437844 16 N 1.504326 2.124457 2.120846 2.127461 1.552792 17 O 2.892445 3.883138 2.547713 3.245712 1.373673 18 H 3.017899 4.069662 2.543217 3.126912 1.947346 6 7 8 9 10 6 H 0.000000 7 H 1.795087 0.000000 8 C 2.644183 2.629335 0.000000 9 H 2.373484 2.936509 1.090694 0.000000 10 H 3.627245 3.641638 1.090188 1.783144 0.000000 11 H 3.028540 2.398916 1.090791 1.787975 1.784018 12 C 2.647930 3.408543 2.470154 2.704170 2.684577 13 H 2.422837 3.680491 2.656142 2.428135 2.964774 14 H 2.944995 3.665076 3.404429 3.666737 3.694765 15 H 3.654525 4.231565 2.730038 3.105493 2.487920 16 N 2.117460 2.131395 1.503811 2.127413 2.123719 17 O 2.025182 2.082786 3.695847 3.941964 4.512363 18 H 2.774740 2.200699 4.204521 4.592569 5.016699 11 12 13 14 15 11 H 0.000000 12 C 3.415476 0.000000 13 H 3.666220 1.090547 0.000000 14 H 4.228037 1.088739 1.785687 0.000000 15 H 3.708585 1.090061 1.786598 1.792814 0.000000 16 N 2.129307 1.509158 2.127581 2.122259 2.126418 17 O 3.984182 2.853764 3.234105 2.458367 3.833010 18 H 4.284912 3.625229 4.131971 3.199621 4.508450 16 17 18 16 N 0.000000 17 O 2.407242 0.000000 18 H 2.952230 0.966735 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): 4.5530992 2.6804385 2.6738332 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9093867300 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000290 0.000399 0.000239 Rot= 1.000000 -0.000006 0.000031 -0.000038 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706368 A.U. after 9 cycles NFock= 9 Conv=0.16D-09 -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 -0.000007741 -0.000012539 0.000018437 2 1 0.000001731 -0.000003769 -0.000003369 3 1 0.000000796 0.000002493 0.000000337 4 1 -0.000001910 0.000002659 -0.000007135 5 6 -0.000023751 0.000011348 -0.000028428 6 1 0.000003702 0.000005896 0.000005283 7 1 0.000004904 -0.000004565 0.000017746 8 6 -0.000006240 0.000004343 -0.000006775 9 1 -0.000005992 -0.000000389 0.000001712 10 1 -0.000000048 -0.000002852 0.000007121 11 1 0.000001889 0.000003374 0.000002388 12 6 0.000001479 0.000030075 -0.000024315 13 1 -0.000005552 0.000000690 -0.000009153 14 1 0.000011497 0.000007159 0.000005583 15 1 0.000005344 -0.000005865 -0.000001499 16 7 0.000016531 -0.000022317 0.000015214 17 8 0.000022244 0.000001244 0.000012841 18 1 -0.000018884 -0.000016984 -0.000005988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030075 RMS 0.000011427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043661 RMS 0.000007975 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -4.04D-07 DEPred=-3.95D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.03D-02 DXMaxT set to 5.54D-01 ITU= 0 1 1 1 0 -1 1 1 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00193 0.00231 0.00320 0.00397 0.00611 Eigenvalues --- 0.04421 0.04982 0.05266 0.05603 0.05688 Eigenvalues --- 0.05759 0.05823 0.05846 0.05867 0.05980 Eigenvalues --- 0.06333 0.09271 0.13887 0.14423 0.14770 Eigenvalues --- 0.15221 0.15822 0.15994 0.16006 0.16058 Eigenvalues --- 0.16138 0.16207 0.16242 0.16469 0.17849 Eigenvalues --- 0.19327 0.27921 0.28735 0.29094 0.32753 Eigenvalues --- 0.36231 0.36983 0.37219 0.37223 0.37230 Eigenvalues --- 0.37230 0.37238 0.37305 0.37338 0.37392 Eigenvalues --- 0.37602 0.42380 0.56327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.16597018D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98138 0.03708 -0.02111 -0.00141 0.00406 Iteration 1 RMS(Cart)= 0.00015943 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R2 2.05786 0.00000 0.00001 -0.00001 0.00000 2.05786 R3 2.06216 -0.00001 0.00000 -0.00002 -0.00002 2.06215 R4 2.84276 0.00001 -0.00001 0.00003 0.00002 2.84278 R5 2.06518 0.00000 -0.00002 0.00003 0.00001 2.06519 R6 2.06759 0.00002 -0.00001 0.00006 0.00005 2.06764 R7 2.93435 0.00000 0.00008 -0.00012 -0.00004 2.93431 R8 2.59587 0.00000 -0.00001 -0.00003 -0.00003 2.59583 R9 2.06111 -0.00001 0.00000 -0.00001 -0.00001 2.06110 R10 2.06016 0.00000 0.00000 -0.00001 -0.00001 2.06015 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84179 0.00000 -0.00002 0.00002 0.00000 2.84179 R13 2.06084 -0.00001 0.00000 -0.00001 -0.00001 2.06082 R14 2.05742 -0.00001 0.00000 -0.00003 -0.00002 2.05739 R15 2.05992 -0.00001 0.00000 -0.00003 -0.00002 2.05989 R16 2.85190 0.00004 0.00000 0.00014 0.00014 2.85203 R17 1.82687 0.00002 -0.00001 0.00005 0.00004 1.82690 A1 1.91769 0.00000 -0.00003 -0.00002 -0.00005 1.91764 A2 1.91478 0.00000 0.00001 0.00000 0.00001 1.91479 A3 1.90059 0.00000 0.00001 -0.00003 -0.00003 1.90057 A4 1.93013 0.00000 0.00002 -0.00001 0.00001 1.93015 A5 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A6 1.90349 0.00001 0.00000 0.00006 0.00006 1.90355 A7 1.92565 0.00000 0.00002 -0.00011 -0.00009 1.92556 A8 1.83252 -0.00001 -0.00004 -0.00004 -0.00007 1.83245 A9 1.91744 0.00000 -0.00005 0.00001 -0.00005 1.91740 A10 1.84943 -0.00001 -0.00003 0.00001 -0.00002 1.84941 A11 2.00110 0.00000 0.00001 0.00005 0.00006 2.00116 A12 1.92926 0.00002 0.00008 0.00008 0.00016 1.92942 A13 1.91455 0.00000 0.00001 -0.00001 0.00000 1.91455 A14 1.92147 0.00000 0.00000 -0.00004 -0.00004 1.92143 A15 1.90461 0.00000 0.00000 0.00000 -0.00001 1.90461 A16 1.91581 -0.00001 0.00000 -0.00004 -0.00004 1.91578 A17 1.90007 0.00001 -0.00001 0.00007 0.00006 1.90012 A18 1.90712 0.00000 0.00000 0.00002 0.00003 1.90714 A19 1.92069 -0.00001 0.00000 -0.00009 -0.00008 1.92061 A20 1.92042 -0.00001 0.00000 -0.00002 -0.00002 1.92040 A21 1.89859 0.00001 -0.00001 0.00004 0.00004 1.89863 A22 1.93280 0.00000 -0.00001 0.00003 0.00002 1.93282 A23 1.89316 0.00001 0.00000 0.00002 0.00002 1.89318 A24 1.89749 0.00000 0.00001 0.00001 0.00002 1.89752 A25 1.91611 -0.00001 -0.00003 -0.00002 -0.00005 1.91606 A26 1.92223 0.00000 0.00001 -0.00006 -0.00005 1.92218 A27 1.91295 0.00000 0.00002 0.00000 0.00002 1.91298 A28 1.89223 0.00000 -0.00001 -0.00001 -0.00002 1.89221 A29 1.89777 0.00001 -0.00001 0.00010 0.00009 1.89787 A30 1.92226 0.00000 0.00001 -0.00002 0.00000 1.92226 A31 1.94491 0.00002 0.00002 0.00011 0.00013 1.94503 D1 3.13912 0.00000 -0.00004 -0.00006 -0.00010 3.13902 D2 1.05681 0.00000 -0.00002 0.00000 -0.00002 1.05679 D3 -1.06066 0.00001 -0.00005 0.00005 0.00000 -1.06065 D4 -1.05542 -0.00001 -0.00008 -0.00010 -0.00017 -1.05559 D5 -3.13773 0.00000 -0.00005 -0.00004 -0.00009 -3.13783 D6 1.02799 0.00000 -0.00009 0.00002 -0.00007 1.02792 D7 1.05002 0.00000 -0.00005 -0.00008 -0.00013 1.04989 D8 -1.03230 0.00000 -0.00003 -0.00002 -0.00005 -1.03235 D9 3.13343 0.00000 -0.00006 0.00003 -0.00003 3.13340 D10 3.13206 0.00001 -0.00002 -0.00007 -0.00010 3.13197 D11 -1.05051 0.00000 -0.00003 -0.00016 -0.00019 -1.05071 D12 1.03937 0.00000 -0.00003 -0.00013 -0.00015 1.03922 D13 -1.11270 0.00000 -0.00003 -0.00022 -0.00024 -1.11294 D14 0.98791 -0.00001 -0.00003 -0.00030 -0.00034 0.98757 D15 3.07779 -0.00001 -0.00003 -0.00027 -0.00030 3.07750 D16 1.06522 0.00000 0.00002 -0.00010 -0.00008 1.06514 D17 -3.11736 0.00000 0.00001 -0.00019 -0.00018 -3.11754 D18 -1.02747 0.00000 0.00002 -0.00016 -0.00014 -1.02761 D19 2.45466 0.00000 0.00036 0.00035 0.00071 2.45537 D20 0.27457 0.00001 0.00036 0.00047 0.00083 0.27540 D21 -1.81421 0.00000 0.00033 0.00036 0.00069 -1.81352 D22 3.11023 0.00000 0.00012 -0.00007 0.00005 3.11028 D23 1.01344 0.00000 0.00015 -0.00001 0.00015 1.01358 D24 -1.06105 0.00000 0.00016 -0.00011 0.00004 -1.06101 D25 -1.08378 0.00000 0.00012 -0.00004 0.00008 -1.08370 D26 3.10260 0.00001 0.00015 0.00002 0.00018 3.10278 D27 1.02812 0.00000 0.00016 -0.00008 0.00007 1.02819 D28 1.00841 0.00000 0.00012 -0.00004 0.00008 1.00849 D29 -1.08839 0.00001 0.00015 0.00003 0.00018 -1.08821 D30 3.12030 0.00000 0.00016 -0.00008 0.00008 3.12038 D31 3.08284 0.00000 0.00014 -0.00022 -0.00008 3.08277 D32 -1.10570 0.00000 0.00012 -0.00018 -0.00006 -1.10576 D33 0.96540 0.00000 0.00011 -0.00014 -0.00003 0.96537 D34 -1.11133 0.00000 0.00014 -0.00029 -0.00014 -1.11148 D35 0.98331 0.00000 0.00012 -0.00025 -0.00013 0.98318 D36 3.05441 0.00000 0.00011 -0.00021 -0.00010 3.05431 D37 0.99163 0.00000 0.00014 -0.00023 -0.00009 0.99154 D38 3.08628 0.00000 0.00012 -0.00020 -0.00008 3.08620 D39 -1.12581 0.00000 0.00011 -0.00015 -0.00005 -1.12585 Item Value Threshold Converged? Maximum Force 0.000044 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000782 0.000060 NO RMS Displacement 0.000159 0.000040 NO Predicted change in Energy=-1.790750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044330 1.421208 -0.034745 2 1 0 -4.441329 2.436371 -0.027609 3 1 0 -4.357868 0.907488 -0.942296 4 1 0 -4.391249 0.884148 0.849576 5 6 0 -1.953734 0.048468 -0.018391 6 1 0 -0.869644 0.186403 -0.011528 7 1 0 -2.283760 -0.415513 0.915935 8 6 0 -2.071931 2.185834 1.232846 9 1 0 -0.981387 2.195157 1.247895 10 1 0 -2.448038 3.209056 1.225135 11 1 0 -2.454237 1.658883 2.108055 12 6 0 -2.047766 2.216575 -1.237056 13 1 0 -0.962716 2.308264 -1.177582 14 1 0 -2.325820 1.640528 -2.118066 15 1 0 -2.505224 3.205666 -1.262315 16 7 0 -2.541542 1.485668 -0.012417 17 8 0 -2.331597 -0.622253 -1.156057 18 1 0 -3.032381 -1.262452 -0.972581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088973 1.783564 0.000000 4 H 1.091242 1.783636 1.792335 0.000000 5 C 2.501054 3.448230 2.715027 2.719045 0.000000 6 H 3.406452 4.221321 3.681576 3.691890 1.092852 7 H 2.716052 3.698462 3.083063 2.476899 1.094148 8 C 2.466130 2.695471 3.404543 2.687102 2.479495 9 H 3.409660 3.695442 4.225595 3.674855 2.675297 10 H 2.707739 2.477826 3.693565 3.053246 3.432202 11 H 2.678895 3.018954 3.673289 2.436391 2.713985 12 C 2.462605 2.690765 2.671546 3.409003 2.488910 13 H 3.404304 3.666006 3.680297 4.229931 2.726265 14 H 2.709539 3.078759 2.459471 3.693914 2.661153 15 H 2.657079 2.421739 2.969230 3.661505 3.437934 16 N 1.504335 2.124443 2.120850 2.127504 1.552771 17 O 2.892495 3.883239 2.547857 3.245608 1.373656 18 H 3.017549 4.069324 2.542926 3.126446 1.947426 6 7 8 9 10 6 H 0.000000 7 H 1.795053 0.000000 8 C 2.644179 2.629127 0.000000 9 H 2.373547 2.936319 1.090688 0.000000 10 H 3.627271 3.641441 1.090183 1.783136 0.000000 11 H 3.028492 2.398611 1.090791 1.787946 1.783990 12 C 2.647922 3.408658 2.470211 2.704182 2.684701 13 H 2.422941 3.680616 2.656221 2.428185 2.964905 14 H 2.944900 3.665274 3.404472 3.666716 3.694890 15 H 3.654524 4.231638 2.730134 3.105537 2.488110 16 N 2.117389 2.131379 1.503811 2.127403 2.123758 17 O 2.025136 2.082829 3.695894 3.942061 4.512489 18 H 2.774929 2.200961 4.204407 4.592618 5.016552 11 12 13 14 15 11 H 0.000000 12 C 3.415553 0.000000 13 H 3.666298 1.090540 0.000000 14 H 4.228112 1.088726 1.785619 0.000000 15 H 3.708711 1.090049 1.786573 1.792806 0.000000 16 N 2.129326 1.509231 2.127667 2.122327 2.126490 17 O 3.984100 2.854131 3.234536 2.458795 3.833328 18 H 4.284713 3.625333 4.132257 3.199790 4.508427 16 17 18 16 N 0.000000 17 O 2.407347 0.000000 18 H 2.952117 0.966756 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): 4.5528972 2.6802743 2.6737626 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9054882280 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000003 -0.000083 0.000127 Rot= 1.000000 0.000016 0.000004 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706384 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -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 -0.000003982 0.000000792 -0.000001531 2 1 -0.000001932 -0.000001184 -0.000000916 3 1 -0.000000006 -0.000000881 -0.000000219 4 1 0.000002039 -0.000000156 -0.000001824 5 6 0.000003774 -0.000002459 -0.000005590 6 1 0.000002641 -0.000001837 0.000000049 7 1 0.000000006 -0.000001331 0.000000997 8 6 0.000001490 0.000002223 -0.000002608 9 1 -0.000001064 0.000000802 0.000001082 10 1 -0.000001594 -0.000000451 0.000000184 11 1 -0.000001053 0.000000396 0.000000125 12 6 -0.000001499 0.000005757 -0.000001318 13 1 -0.000000907 -0.000001210 0.000001641 14 1 0.000000446 -0.000001082 0.000001085 15 1 -0.000001729 -0.000001631 0.000001647 16 7 -0.000001827 -0.000002143 0.000000850 17 8 0.000008023 0.000007445 0.000003564 18 1 -0.000002824 -0.000003049 0.000002780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008023 RMS 0.000002502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007918 RMS 0.000001735 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.68D-08 DEPred=-1.79D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.56D-03 DXMaxT set to 5.54D-01 ITU= 0 0 1 1 1 0 -1 1 1 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00192 0.00233 0.00318 0.00388 0.00608 Eigenvalues --- 0.04363 0.05085 0.05255 0.05639 0.05679 Eigenvalues --- 0.05759 0.05823 0.05847 0.05862 0.06053 Eigenvalues --- 0.06281 0.09248 0.13826 0.14451 0.14661 Eigenvalues --- 0.15246 0.15823 0.15995 0.16023 0.16055 Eigenvalues --- 0.16187 0.16234 0.16292 0.16628 0.17876 Eigenvalues --- 0.21114 0.28250 0.28651 0.29731 0.32946 Eigenvalues --- 0.36212 0.36698 0.37137 0.37222 0.37230 Eigenvalues --- 0.37231 0.37243 0.37264 0.37331 0.37406 Eigenvalues --- 0.37499 0.43097 0.55605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.17118525D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98028 0.05090 -0.05231 0.02132 -0.00019 Iteration 1 RMS(Cart)= 0.00003669 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 (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R2 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R3 2.06215 0.00000 0.00000 0.00000 -0.00001 2.06214 R4 2.84278 0.00000 0.00000 0.00001 0.00001 2.84279 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06764 0.00000 0.00000 0.00000 0.00001 2.06765 R7 2.93431 0.00000 0.00002 0.00001 0.00002 2.93434 R8 2.59583 -0.00001 -0.00002 0.00000 -0.00002 2.59581 R9 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.85203 0.00000 -0.00001 0.00001 -0.00001 2.85203 R17 1.82690 0.00001 0.00001 0.00001 0.00001 1.82691 A1 1.91764 0.00000 0.00000 -0.00001 -0.00001 1.91763 A2 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A3 1.90057 0.00000 0.00000 0.00001 0.00001 1.90058 A4 1.93015 0.00000 -0.00001 0.00001 0.00000 1.93015 A5 1.89675 0.00000 0.00001 0.00000 0.00001 1.89675 A6 1.90355 0.00000 0.00000 -0.00001 -0.00001 1.90354 A7 1.92556 0.00000 0.00000 0.00000 0.00000 1.92556 A8 1.83245 0.00000 0.00002 0.00000 0.00002 1.83247 A9 1.91740 0.00000 -0.00002 0.00001 -0.00001 1.91739 A10 1.84941 0.00000 0.00000 0.00000 -0.00001 1.84941 A11 2.00116 0.00000 -0.00001 0.00000 -0.00001 2.00115 A12 1.92942 0.00000 0.00001 -0.00001 0.00000 1.92942 A13 1.91455 0.00000 0.00000 0.00001 0.00000 1.91455 A14 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A15 1.90461 0.00000 0.00000 0.00000 0.00001 1.90461 A16 1.91578 0.00000 0.00000 0.00000 -0.00001 1.91577 A17 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A18 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A19 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A20 1.92040 0.00000 0.00000 0.00001 0.00002 1.92042 A21 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89861 A22 1.93282 0.00000 0.00001 0.00000 0.00001 1.93283 A23 1.89318 0.00000 0.00000 -0.00001 -0.00001 1.89317 A24 1.89752 0.00000 -0.00001 0.00001 -0.00001 1.89751 A25 1.91606 0.00000 0.00001 0.00000 0.00001 1.91608 A26 1.92218 0.00000 0.00000 0.00001 0.00001 1.92219 A27 1.91298 0.00000 -0.00001 -0.00001 -0.00001 1.91296 A28 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A29 1.89787 0.00000 0.00000 0.00000 0.00001 1.89788 A30 1.92226 0.00000 -0.00001 -0.00001 -0.00002 1.92224 A31 1.94503 0.00000 -0.00001 0.00000 -0.00001 1.94502 D1 3.13902 0.00000 0.00002 -0.00003 -0.00002 3.13900 D2 1.05679 0.00000 0.00001 -0.00004 -0.00003 1.05676 D3 -1.06065 0.00000 0.00003 -0.00003 -0.00001 -1.06066 D4 -1.05559 0.00000 0.00002 -0.00004 -0.00002 -1.05561 D5 -3.13783 0.00000 0.00002 -0.00005 -0.00003 -3.13786 D6 1.02792 0.00000 0.00003 -0.00004 -0.00001 1.02791 D7 1.04989 0.00000 0.00002 -0.00004 -0.00002 1.04987 D8 -1.03235 0.00000 0.00001 -0.00005 -0.00003 -1.03238 D9 3.13340 0.00000 0.00003 -0.00004 -0.00001 3.13339 D10 3.13197 0.00000 -0.00004 -0.00001 -0.00004 3.13192 D11 -1.05071 0.00000 -0.00003 0.00001 -0.00003 -1.05073 D12 1.03922 0.00000 -0.00004 0.00000 -0.00004 1.03918 D13 -1.11294 0.00000 -0.00003 -0.00001 -0.00004 -1.11298 D14 0.98757 0.00000 -0.00003 0.00001 -0.00002 0.98755 D15 3.07750 0.00000 -0.00003 0.00000 -0.00003 3.07746 D16 1.06514 0.00000 -0.00003 -0.00001 -0.00005 1.06509 D17 -3.11754 0.00000 -0.00003 0.00000 -0.00003 -3.11756 D18 -1.02761 0.00000 -0.00004 -0.00001 -0.00004 -1.02765 D19 2.45537 0.00000 0.00006 0.00006 0.00012 2.45549 D20 0.27540 0.00000 0.00008 0.00006 0.00013 0.27553 D21 -1.81352 0.00000 0.00008 0.00007 0.00015 -1.81338 D22 3.11028 0.00000 -0.00005 0.00000 -0.00005 3.11024 D23 1.01358 0.00000 -0.00006 -0.00001 -0.00007 1.01351 D24 -1.06101 0.00000 -0.00006 0.00000 -0.00007 -1.06108 D25 -1.08370 0.00000 -0.00005 0.00001 -0.00004 -1.08374 D26 3.10278 0.00000 -0.00006 0.00000 -0.00006 3.10272 D27 1.02819 0.00000 -0.00006 0.00000 -0.00006 1.02813 D28 1.00849 0.00000 -0.00005 0.00000 -0.00004 1.00844 D29 -1.08821 0.00000 -0.00006 0.00000 -0.00007 -1.08828 D30 3.12038 0.00000 -0.00006 0.00000 -0.00007 3.12031 D31 3.08277 0.00000 -0.00006 0.00006 0.00000 3.08277 D32 -1.10576 0.00000 -0.00004 0.00006 0.00002 -1.10574 D33 0.96537 0.00000 -0.00004 0.00006 0.00001 0.96538 D34 -1.11148 0.00000 -0.00006 0.00004 -0.00001 -1.11149 D35 0.98318 0.00000 -0.00004 0.00004 0.00000 0.98318 D36 3.05431 0.00000 -0.00004 0.00004 0.00000 3.05431 D37 0.99154 0.00000 -0.00005 0.00005 -0.00001 0.99153 D38 3.08620 0.00000 -0.00004 0.00005 0.00001 3.08621 D39 -1.12585 0.00000 -0.00004 0.00004 0.00000 -1.12585 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000135 0.000060 NO RMS Displacement 0.000037 0.000040 YES Predicted change in Energy=-7.023314D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044332 1.421199 -0.034761 2 1 0 -4.441343 2.436358 -0.027605 3 1 0 -4.357867 0.907499 -0.942324 4 1 0 -4.391244 0.884117 0.849546 5 6 0 -1.953704 0.048458 -0.018396 6 1 0 -0.869610 0.186384 -0.011568 7 1 0 -2.283704 -0.415518 0.915945 8 6 0 -2.071932 2.185836 1.232839 9 1 0 -0.981388 2.195118 1.247920 10 1 0 -2.448003 3.209070 1.225101 11 1 0 -2.454281 1.658919 2.108049 12 6 0 -2.047774 2.216587 -1.237047 13 1 0 -0.962725 2.308275 -1.177562 14 1 0 -2.325818 1.640537 -2.118058 15 1 0 -2.505247 3.205670 -1.262290 16 7 0 -2.541539 1.485660 -0.012420 17 8 0 -2.331591 -0.622278 -1.156032 18 1 0 -3.032452 -1.262396 -0.972536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088973 1.783561 0.000000 4 H 1.091239 1.783635 1.792333 0.000000 5 C 2.501082 3.448260 2.715069 2.719054 0.000000 6 H 3.406488 4.221364 3.681610 3.691917 1.092854 7 H 2.716096 3.698497 3.083130 2.476930 1.094152 8 C 2.466138 2.695475 3.404552 2.687116 2.479506 9 H 3.409669 3.695463 4.225606 3.674852 2.675277 10 H 2.707767 2.477854 3.693581 3.053299 3.432213 11 H 2.678882 3.018914 3.673289 2.436385 2.714025 12 C 2.462596 2.690766 2.671536 3.408988 2.488924 13 H 3.404291 3.666004 3.680285 4.229909 2.726257 14 H 2.709525 3.078762 2.459456 3.693891 2.661158 15 H 2.657056 2.421726 2.969203 3.661481 3.437944 16 N 1.504340 2.124455 2.120858 2.127497 1.552784 17 O 2.892495 3.883253 2.547879 3.245573 1.373645 18 H 3.017450 4.069232 2.542850 3.126311 1.947414 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.644226 2.629127 0.000000 9 H 2.373566 2.936265 1.090687 0.000000 10 H 3.627300 3.641457 1.090183 1.783137 0.000000 11 H 3.028583 2.398644 1.090791 1.787944 1.783986 12 C 2.647941 3.408667 2.470195 2.704201 2.684656 13 H 2.422939 3.680598 2.656193 2.428193 2.964839 14 H 2.944894 3.665284 3.404456 3.666724 3.694853 15 H 3.654545 4.231641 2.730108 3.105562 2.488052 16 N 2.117420 2.131389 1.503810 2.127407 2.123758 17 O 2.025122 2.082818 3.695893 3.942050 4.512491 18 H 2.774943 2.200952 4.204352 4.592570 5.016493 11 12 13 14 15 11 H 0.000000 12 C 3.415540 0.000000 13 H 3.666285 1.090539 0.000000 14 H 4.228100 1.088725 1.785617 0.000000 15 H 3.708669 1.090048 1.786581 1.792812 0.000000 16 N 2.129324 1.509228 2.127653 2.122319 2.126482 17 O 3.984111 2.854168 3.234563 2.458834 3.833358 18 H 4.284667 3.625311 4.132251 3.199777 4.508383 16 17 18 16 N 0.000000 17 O 2.407350 0.000000 18 H 2.952056 0.966762 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): 4.5528884 2.6802766 2.6737417 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052346191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000012 0.000006 0.000013 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706385 A.U. after 6 cycles NFock= 6 Conv=0.61D-09 -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 -0.000000569 -0.000001531 -0.000000135 2 1 -0.000000417 -0.000001058 -0.000000516 3 1 0.000000621 -0.000001153 -0.000000398 4 1 0.000000166 -0.000001010 -0.000000323 5 6 0.000000700 -0.000000356 0.000000078 6 1 0.000000612 0.000001209 0.000000303 7 1 0.000000817 0.000000483 0.000000326 8 6 -0.000000884 0.000000495 -0.000000114 9 1 -0.000000912 0.000000930 0.000000308 10 1 -0.000001516 0.000000010 0.000000027 11 1 -0.000000650 0.000000240 0.000000299 12 6 0.000000222 0.000000883 -0.000000865 13 1 -0.000000354 0.000000748 0.000000252 14 1 0.000000398 -0.000000112 -0.000000199 15 1 -0.000001235 -0.000000557 0.000000385 16 7 -0.000000342 0.000000775 0.000000694 17 8 0.000001504 0.000000321 -0.000000359 18 1 0.000001837 -0.000000317 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000959 RMS 0.000000195 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -6.74D-10 DEPred=-7.02D-10 R= 9.59D-01 Trust test= 9.59D-01 RLast= 3.25D-04 DXMaxT set to 5.54D-01 ITU= 0 0 0 1 1 1 0 -1 1 1 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00191 0.00234 0.00327 0.00391 0.00607 Eigenvalues --- 0.04402 0.05097 0.05292 0.05644 0.05656 Eigenvalues --- 0.05758 0.05825 0.05847 0.05862 0.06052 Eigenvalues --- 0.06343 0.09265 0.13780 0.14455 0.14719 Eigenvalues --- 0.15256 0.15677 0.15976 0.16033 0.16055 Eigenvalues --- 0.16114 0.16239 0.16337 0.16746 0.17867 Eigenvalues --- 0.21058 0.28108 0.28634 0.30202 0.32965 Eigenvalues --- 0.36149 0.36512 0.37090 0.37225 0.37230 Eigenvalues --- 0.37239 0.37247 0.37289 0.37324 0.37383 Eigenvalues --- 0.37565 0.43451 0.55237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.29602257D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.90316 0.09530 0.00462 -0.00561 0.00253 Iteration 1 RMS(Cart)= 0.00000612 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 (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R2 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R3 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R4 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.93434 0.00000 0.00000 0.00000 0.00000 2.93434 R8 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R9 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A2 1.91479 0.00000 0.00000 0.00000 0.00000 1.91480 A3 1.90058 0.00000 0.00000 0.00000 0.00000 1.90057 A4 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A5 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A6 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A7 1.92556 0.00000 0.00000 0.00000 0.00000 1.92556 A8 1.83247 0.00000 0.00000 0.00000 0.00000 1.83247 A9 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A10 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A11 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A12 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A13 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A14 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A15 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A17 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A18 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A19 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A20 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A21 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A22 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A23 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A24 1.89751 0.00000 0.00000 0.00000 -0.00001 1.89750 A25 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A26 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A27 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A28 1.89221 0.00000 0.00000 0.00000 0.00000 1.89222 A29 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A30 1.92224 0.00000 0.00000 0.00000 0.00000 1.92225 A31 1.94502 0.00000 0.00000 0.00000 0.00000 1.94502 D1 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D2 1.05676 0.00000 0.00000 0.00001 0.00001 1.05677 D3 -1.06066 0.00000 0.00000 0.00000 0.00001 -1.06065 D4 -1.05561 0.00000 0.00000 0.00001 0.00001 -1.05560 D5 -3.13786 0.00000 0.00000 0.00000 0.00001 -3.13785 D6 1.02791 0.00000 0.00000 0.00000 0.00001 1.02792 D7 1.04987 0.00000 0.00000 0.00001 0.00001 1.04988 D8 -1.03238 0.00000 0.00000 0.00001 0.00001 -1.03237 D9 3.13339 0.00000 0.00000 0.00000 0.00001 3.13340 D10 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D11 -1.05073 0.00000 0.00000 0.00000 0.00000 -1.05074 D12 1.03918 0.00000 0.00000 0.00000 0.00000 1.03918 D13 -1.11298 0.00000 0.00000 0.00000 0.00000 -1.11298 D14 0.98755 0.00000 0.00000 0.00000 0.00000 0.98755 D15 3.07746 0.00000 0.00000 0.00000 0.00000 3.07746 D16 1.06509 0.00000 0.00000 0.00000 0.00000 1.06509 D17 -3.11756 0.00000 0.00000 0.00000 0.00000 -3.11757 D18 -1.02765 0.00000 0.00000 0.00000 0.00000 -1.02765 D19 2.45549 0.00000 0.00000 0.00000 0.00000 2.45549 D20 0.27553 0.00000 0.00000 0.00000 -0.00001 0.27553 D21 -1.81338 0.00000 0.00000 0.00000 0.00000 -1.81338 D22 3.11024 0.00000 0.00000 0.00000 0.00000 3.11023 D23 1.01351 0.00000 0.00000 0.00000 0.00000 1.01351 D24 -1.06108 0.00000 0.00000 0.00000 0.00000 -1.06108 D25 -1.08374 0.00000 0.00000 0.00000 0.00000 -1.08374 D26 3.10272 0.00000 0.00000 0.00000 0.00000 3.10272 D27 1.02813 0.00000 0.00000 0.00000 0.00000 1.02813 D28 1.00844 0.00000 0.00000 0.00000 0.00000 1.00844 D29 -1.08828 0.00000 0.00000 0.00000 0.00000 -1.08828 D30 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D31 3.08277 0.00000 -0.00001 0.00000 -0.00001 3.08276 D32 -1.10574 0.00000 -0.00001 -0.00001 -0.00001 -1.10576 D33 0.96538 0.00000 -0.00001 -0.00001 -0.00001 0.96537 D34 -1.11149 0.00000 -0.00001 -0.00001 -0.00001 -1.11150 D35 0.98318 0.00000 -0.00001 -0.00001 -0.00001 0.98317 D36 3.05431 0.00000 -0.00001 -0.00001 -0.00001 3.05430 D37 0.99153 0.00000 -0.00001 -0.00001 -0.00001 0.99152 D38 3.08621 0.00000 -0.00001 -0.00001 -0.00002 3.08619 D39 -1.12585 0.00000 -0.00001 -0.00001 -0.00001 -1.12586 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.456031D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5043 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0942 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,15) 1.09 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7097 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.895 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.5893 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.6758 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0646 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3265 -DE/DX = 0.0 ! ! A8 A(6,5,16) 104.9928 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.8582 -DE/DX = 0.0 ! ! A10 A(7,5,16) 105.9633 -DE/DX = 0.0 ! ! A11 A(7,5,17) 114.6575 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5478 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.6958 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.0899 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.1262 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.7656 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.8691 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.2711 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0429 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0319 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.7824 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.743 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.4705 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.7193 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7832 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.1333 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6047 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4159 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.7403 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1365 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4414 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8516 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 60.5476 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.7714 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.482 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -179.7859 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 58.895 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.1531 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -59.1509 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 179.53 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 179.446 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -60.2025 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 59.5408 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -63.769 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 56.5825 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 176.3257 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 61.0252 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) -178.6233 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -58.88 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) 140.6894 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) 15.787 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -103.8988 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 178.2034 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 58.0701 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -60.7953 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -62.0938 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) 177.7728 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 58.9074 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 57.7796 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) -62.3538 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) 178.7808 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 176.6296 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -63.3544 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) 55.3124 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -63.6837 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 56.3323 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 174.9991 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 56.8107 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 176.8268 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) -64.5065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044332 1.421199 -0.034761 2 1 0 -4.441343 2.436358 -0.027605 3 1 0 -4.357867 0.907499 -0.942324 4 1 0 -4.391244 0.884117 0.849546 5 6 0 -1.953704 0.048458 -0.018396 6 1 0 -0.869610 0.186384 -0.011568 7 1 0 -2.283704 -0.415518 0.915945 8 6 0 -2.071932 2.185836 1.232839 9 1 0 -0.981388 2.195118 1.247920 10 1 0 -2.448003 3.209070 1.225101 11 1 0 -2.454281 1.658919 2.108049 12 6 0 -2.047774 2.216587 -1.237047 13 1 0 -0.962725 2.308275 -1.177562 14 1 0 -2.325818 1.640537 -2.118058 15 1 0 -2.505247 3.205670 -1.262290 16 7 0 -2.541539 1.485660 -0.012420 17 8 0 -2.331591 -0.622278 -1.156032 18 1 0 -3.032452 -1.262396 -0.972536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088973 1.783561 0.000000 4 H 1.091239 1.783635 1.792333 0.000000 5 C 2.501082 3.448260 2.715069 2.719054 0.000000 6 H 3.406488 4.221364 3.681610 3.691917 1.092854 7 H 2.716096 3.698497 3.083130 2.476930 1.094152 8 C 2.466138 2.695475 3.404552 2.687116 2.479506 9 H 3.409669 3.695463 4.225606 3.674852 2.675277 10 H 2.707767 2.477854 3.693581 3.053299 3.432213 11 H 2.678882 3.018914 3.673289 2.436385 2.714025 12 C 2.462596 2.690766 2.671536 3.408988 2.488924 13 H 3.404291 3.666004 3.680285 4.229909 2.726257 14 H 2.709525 3.078762 2.459456 3.693891 2.661158 15 H 2.657056 2.421726 2.969203 3.661481 3.437944 16 N 1.504340 2.124455 2.120858 2.127497 1.552784 17 O 2.892495 3.883253 2.547879 3.245573 1.373645 18 H 3.017450 4.069232 2.542850 3.126311 1.947414 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.644226 2.629127 0.000000 9 H 2.373566 2.936265 1.090687 0.000000 10 H 3.627300 3.641457 1.090183 1.783137 0.000000 11 H 3.028583 2.398644 1.090791 1.787944 1.783986 12 C 2.647941 3.408667 2.470195 2.704201 2.684656 13 H 2.422939 3.680598 2.656193 2.428193 2.964839 14 H 2.944894 3.665284 3.404456 3.666724 3.694853 15 H 3.654545 4.231641 2.730108 3.105562 2.488052 16 N 2.117420 2.131389 1.503810 2.127407 2.123758 17 O 2.025122 2.082818 3.695893 3.942050 4.512491 18 H 2.774943 2.200952 4.204352 4.592570 5.016493 11 12 13 14 15 11 H 0.000000 12 C 3.415540 0.000000 13 H 3.666285 1.090539 0.000000 14 H 4.228100 1.088725 1.785617 0.000000 15 H 3.708669 1.090048 1.786581 1.792812 0.000000 16 N 2.129324 1.509228 2.127653 2.122319 2.126482 17 O 3.984111 2.854168 3.234563 2.458834 3.833358 18 H 4.284667 3.625311 4.132251 3.199777 4.508383 16 17 18 16 N 0.000000 17 O 2.407350 0.000000 18 H 2.952056 0.966762 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): 4.5528884 2.6802766 2.6737417 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06801 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01197 Alpha virt. eigenvalues -- 0.00023 0.00604 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31338 0.33229 0.37271 0.42199 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53800 0.54795 0.56263 0.58438 Alpha virt. eigenvalues -- 0.59620 0.62399 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89921 0.99084 1.03816 1.06077 Alpha virt. eigenvalues -- 1.19254 1.26019 1.26828 1.27808 1.30642 Alpha virt. eigenvalues -- 1.31471 1.42940 1.43200 1.55178 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62961 1.63729 1.64977 1.65624 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82402 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85774 1.86330 1.87873 1.89287 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91720 1.93148 1.93499 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11933 2.14373 2.20434 Alpha virt. eigenvalues -- 2.22421 2.23115 2.27104 2.39913 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44843 2.45107 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53003 2.63703 2.66907 Alpha virt. eigenvalues -- 2.68467 2.70202 2.73455 2.74440 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81845 2.97623 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31122 3.33349 3.79756 Alpha virt. eigenvalues -- 3.98781 4.31198 4.33470 4.34014 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942793 0.392162 0.386627 0.387541 -0.033165 0.004592 2 H 0.392162 0.493674 -0.021882 -0.023186 0.003678 -0.000144 3 H 0.386627 -0.021882 0.498309 -0.023884 -0.003736 0.000225 4 H 0.387541 -0.023186 -0.023884 0.514761 -0.002095 -0.000034 5 C -0.033165 0.003678 -0.003736 -0.002095 4.733988 0.402649 6 H 0.004592 -0.000144 0.000225 -0.000034 0.402649 0.530528 7 H -0.005392 -0.000040 0.000186 0.003614 0.386350 -0.033448 8 C -0.042115 -0.002643 0.004101 -0.003161 -0.035586 -0.000499 9 H 0.004072 0.000011 -0.000187 0.000004 -0.002560 0.004627 10 H -0.003452 0.002949 -0.000054 -0.000343 0.002799 -0.000247 11 H -0.003091 -0.000387 0.000036 0.003267 -0.003342 -0.000399 12 C -0.046600 -0.003365 -0.002799 0.003936 -0.039810 -0.004800 13 H 0.003875 0.000018 0.000042 -0.000202 -0.002215 0.003716 14 H -0.003003 -0.000307 0.003210 0.000014 -0.005801 -0.000241 15 H -0.003241 0.003396 -0.000539 0.000049 0.003543 -0.000042 16 N 0.225067 -0.028515 -0.032511 -0.030479 0.165888 -0.048964 17 O -0.000095 0.000204 0.010589 -0.000481 0.274755 -0.037692 18 H 0.001970 -0.000018 0.000200 -0.000044 -0.025484 0.005452 7 8 9 10 11 12 1 C -0.005392 -0.042115 0.004072 -0.003452 -0.003091 -0.046600 2 H -0.000040 -0.002643 0.000011 0.002949 -0.000387 -0.003365 3 H 0.000186 0.004101 -0.000187 -0.000054 0.000036 -0.002799 4 H 0.003614 -0.003161 0.000004 -0.000343 0.003267 0.003936 5 C 0.386350 -0.035586 -0.002560 0.002799 -0.003342 -0.039810 6 H -0.033448 -0.000499 0.004627 -0.000247 -0.000399 -0.004800 7 H 0.556288 0.000320 -0.000732 -0.000068 0.003943 0.004341 8 C 0.000320 4.920452 0.389735 0.391297 0.389135 -0.043571 9 H -0.000732 0.389735 0.501423 -0.023139 -0.023640 -0.003424 10 H -0.000068 0.391297 -0.023139 0.496931 -0.023206 -0.002435 11 H 0.003943 0.389135 -0.023640 -0.023206 0.506256 0.003940 12 C 0.004341 -0.043571 -0.003424 -0.002435 0.003940 4.938272 13 H -0.000023 -0.002719 0.003259 -0.000519 0.000043 0.389073 14 H 0.000337 0.003707 0.000017 0.000006 -0.000182 0.389121 15 H -0.000158 -0.003287 -0.000321 0.003095 -0.000009 0.391117 16 N -0.039506 0.232367 -0.029920 -0.027542 -0.029724 0.234237 17 O -0.025107 0.002112 0.000045 -0.000081 0.000026 -0.004484 18 H -0.011227 -0.000082 0.000004 0.000003 -0.000013 0.000025 13 14 15 16 17 18 1 C 0.003875 -0.003003 -0.003241 0.225067 -0.000095 0.001970 2 H 0.000018 -0.000307 0.003396 -0.028515 0.000204 -0.000018 3 H 0.000042 0.003210 -0.000539 -0.032511 0.010589 0.000200 4 H -0.000202 0.000014 0.000049 -0.030479 -0.000481 -0.000044 5 C -0.002215 -0.005801 0.003543 0.165888 0.274755 -0.025484 6 H 0.003716 -0.000241 -0.000042 -0.048964 -0.037692 0.005452 7 H -0.000023 0.000337 -0.000158 -0.039506 -0.025107 -0.011227 8 C -0.002719 0.003707 -0.003287 0.232367 0.002112 -0.000082 9 H 0.003259 0.000017 -0.000321 -0.029920 0.000045 0.000004 10 H -0.000519 0.000006 0.003095 -0.027542 -0.000081 0.000003 11 H 0.000043 -0.000182 -0.000009 -0.029724 0.000026 -0.000013 12 C 0.389073 0.389121 0.391117 0.234237 -0.004484 0.000025 13 H 0.506185 -0.021560 -0.024009 -0.030279 -0.000239 0.000003 14 H -0.021560 0.474000 -0.022297 -0.028625 0.011025 -0.000289 15 H -0.024009 -0.022297 0.505067 -0.029292 0.000073 -0.000005 16 N -0.030279 -0.028625 -0.029292 6.962880 -0.062565 0.000484 17 O -0.000239 0.011025 0.000073 -0.062565 8.022591 0.297588 18 H 0.000003 -0.000289 -0.000005 0.000484 0.297588 0.377020 Mulliken charges: 1 1 C -0.208544 2 H 0.184396 3 H 0.182067 4 H 0.170724 5 C 0.180144 6 H 0.174720 7 H 0.160323 8 C -0.199563 9 H 0.180726 10 H 0.184006 11 H 0.177347 12 C -0.202773 13 H 0.175552 14 H 0.200868 15 H 0.176860 16 N -0.403003 17 O -0.488263 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328643 5 C 0.515187 8 C 0.342515 12 C 0.350507 16 N -0.403003 17 O -0.133850 Electronic spatial extent (au): = 1967.0676 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.0253 Y= 6.1134 Z= 0.8571 Tot= 14.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8571 YY= -18.6519 ZZ= -32.8438 XY= -13.7377 XZ= -0.7505 YZ= 0.1661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.4033 YY= -3.1057 ZZ= -17.2976 XY= -13.7377 XZ= -0.7505 YZ= 0.1661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 132.8679 YYY= -93.5112 ZZZ= 21.3481 XYY= 44.5961 XXY= -4.9944 XXZ= 3.9576 XZZ= 81.6164 YZZ= -33.7067 YYZ= 4.1522 XYZ= -2.2417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.9777 YYYY= -508.1887 ZZZZ= -222.0381 XXXY= 204.1095 XXXZ= -26.5688 YYYX= 238.1958 YYYZ= -7.2234 ZZZX= -50.0109 ZZZY= -11.2471 XXYY= -226.1351 XXZZ= -271.9767 YYZZ= -120.0249 XXYZ= 6.9657 YYXZ= -7.2126 ZZXY= 93.0595 N-N= 2.849052346191D+02 E-N=-1.231896549322D+03 KE= 2.866401963205D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 28-Jan-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity i nt=ultrafine scf=conver=9\\N(CH3)3(CH2OH) + Optimisation\\1,1\C,-4.044 3316745,1.4211989885,-0.0347610988\H,-4.4413427097,2.4363578199,-0.027 6046233\H,-4.3578672767,0.9074992181,-0.9423241815\H,-4.3912437736,0.8 841174359,0.8495458161\C,-1.9537035693,0.0484582051,-0.0183964873\H,-0 .8696100575,0.1863843871,-0.0115681108\H,-2.2837040183,-0.4155175063,0 .9159448721\C,-2.0719319265,2.1858355656,1.2328385981\H,-0.981388216,2 .1951181088,1.2479204886\H,-2.4480025912,3.2090702781,1.2251006463\H,- 2.4542811692,1.6589187405,2.1080493145\C,-2.0477737596,2.2165873619,-1 .2370469259\H,-0.9627250262,2.3082752158,-1.1775622261\H,-2.3258175669 ,1.6405373644,-2.1180581969\H,-2.5052471027,3.2056700841,-1.2622899252 \N,-2.541539214,1.4856604341,-0.012419665\O,-2.3315905215,-0.622278300 8,-1.156031963\H,-3.0324518767,-1.2623959808,-0.9725364317\\Version=ES 64L-G09RevD.01\HF=-289.3947064\RMSD=6.098e-10\RMSF=7.236e-07\Dipole=-0 .3741459,0.2706323,0.7019832\Quadrupole=15.1693792,-2.3090401,-12.8603 391,-10.2136626,-0.5579573,0.1234644\PG=C01 [X(C4H12N1O1)]\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 46 minutes 27.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 12:51:06 2014.