Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80340/Gau-3152.inp" -scrdir="/home/scan-user-1/run/80340/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3153. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425347.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 -2.53731 0.83334 0. H -2.89398 0.32725 0.87267 H -2.89396 1.84215 0.00196 H -2.89398 0.33064 -0.87463 C -0.48397 1.55928 1.2574 H -0.84095 1.0551 2.13106 H 0.58603 1.55894 1.25759 H -0.84031 2.5682 1.25722 C -0.48397 1.55928 -1.2574 H 0.58603 1.55948 -1.25728 H -0.84043 1.05473 -2.13106 H -0.84083 2.56801 -1.25753 C -0.48399 -0.61861 0. H -0.8449 -1.11612 0.93287 H 0.63253 -0.59381 0.02749 N -0.99731 0.83332 0. O -0.94633 -1.31851 -1.15814 H -1.20442 -2.20984 -0.91212 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(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.1171 estimate D2E/DX2 ! ! R14 R(13,15) 1.1171 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,17) 1.43 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) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.193 estimate D2E/DX2 ! ! A20 A(14,13,16) 108.191 estimate D2E/DX2 ! ! A21 A(14,13,17) 110.7248 estimate D2E/DX2 ! ! A22 A(15,13,16) 108.1922 estimate D2E/DX2 ! ! A23 A(15,13,17) 110.7282 estimate D2E/DX2 ! ! A24 A(16,13,17) 110.7128 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4713 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 A(13,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,16,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,16,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,16,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,16,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -61.5197 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 58.4803 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 178.4803 estimate D2E/DX2 ! ! D31 D(15,13,16,1) -178.5156 estimate D2E/DX2 ! ! D32 D(15,13,16,5) -58.5156 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 61.4844 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 59.9799 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 179.9799 estimate D2E/DX2 ! ! D36 D(17,13,16,9) -60.0201 estimate D2E/DX2 ! ! D37 D(14,13,17,18) -19.23 estimate D2E/DX2 ! ! D38 D(15,13,17,18) 100.7772 estimate D2E/DX2 ! ! D39 D(16,13,17,18) -139.2245 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 -2.537308 0.833339 0.000000 2 1 0 -2.893980 0.327247 0.872672 3 1 0 -2.893962 1.842147 0.001956 4 1 0 -2.893981 0.330636 -0.874628 5 6 0 -0.483965 1.559276 1.257405 6 1 0 -0.840946 1.055095 2.131056 7 1 0 0.586035 1.558937 1.257593 8 1 0 -0.840312 2.568195 1.257217 9 6 0 -0.483965 1.559276 -1.257405 10 1 0 0.586035 1.559484 -1.257277 11 1 0 -0.840430 1.054730 -2.131056 12 1 0 -0.840828 2.568013 -1.257533 13 6 0 -0.483992 -0.618612 0.000000 14 1 0 -0.844896 -1.116116 0.932874 15 1 0 0.632535 -0.593808 0.027493 16 7 0 -0.997308 0.833320 0.000000 17 8 0 -0.946331 -1.318514 -1.158136 18 1 0 -1.204418 -2.209843 -0.912123 --------------------------------------------------------------------- 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 2.514809 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514810 10 H 3.444314 4.262111 3.711595 3.710390 2.732860 11 H 2.733095 3.710617 3.063782 2.513960 3.444314 12 H 2.732860 3.711366 2.515661 3.060704 2.733096 13 C 2.514810 2.732078 3.444313 2.733878 2.514809 14 H 2.744975 2.507123 3.717069 3.091747 2.719066 15 H 3.476407 3.741521 4.286106 3.755626 2.719380 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 2.915983 3.259762 3.889583 2.567763 3.785538 18 H 3.445217 3.532272 4.484276 3.051239 4.408193 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732805 0.000000 10 H 3.710995 2.514870 3.061804 1.070000 0.000000 11 H 4.262112 3.711060 3.710926 1.070000 1.747303 12 H 3.710991 3.062684 2.514750 1.070000 1.747303 13 C 2.733150 2.732804 3.444314 2.514809 2.733095 14 H 2.479882 3.051052 3.698563 3.476394 3.742080 15 H 3.052049 2.479843 3.698617 2.744687 2.507881 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 O 4.057574 4.057538 4.577300 2.916387 3.262031 18 H 4.478044 4.702882 5.260063 3.852861 4.187205 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 3.755031 4.286106 1.117146 0.000000 15 H 3.089763 3.717419 1.117140 1.809785 0.000000 16 N 2.148263 2.148263 1.540000 2.166514 2.166526 17 O 2.567114 3.889229 1.430000 2.103230 2.103267 18 H 3.503673 4.804104 1.970533 2.174743 2.620848 16 17 18 16 N 0.000000 17 O 2.444231 0.000000 18 H 3.183663 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): 4.4391659 2.5780568 2.5725020 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 280.8949192242 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= 5.17D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.385605648 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33860 -14.64516 -10.47414 -10.41075 -10.40304 Alpha occ. eigenvalues -- -10.40142 -1.21859 -1.16156 -0.92081 -0.91699 Alpha occ. eigenvalues -- -0.90181 -0.80394 -0.71954 -0.69868 -0.69363 Alpha occ. eigenvalues -- -0.66106 -0.62999 -0.60649 -0.59128 -0.58456 Alpha occ. eigenvalues -- -0.58016 -0.57558 -0.57358 -0.52971 -0.46736 Alpha virt. eigenvalues -- -0.12355 -0.09807 -0.07174 -0.06713 -0.05983 Alpha virt. eigenvalues -- -0.05245 -0.03216 -0.02591 -0.01556 -0.00720 Alpha virt. eigenvalues -- -0.00070 0.00671 0.01152 0.02144 0.04040 Alpha virt. eigenvalues -- 0.05106 0.05779 0.28542 0.28885 0.29237 Alpha virt. eigenvalues -- 0.31308 0.31532 0.36420 0.42884 0.44350 Alpha virt. eigenvalues -- 0.47209 0.53229 0.54931 0.55416 0.59263 Alpha virt. eigenvalues -- 0.61338 0.63280 0.64117 0.66986 0.67692 Alpha virt. eigenvalues -- 0.68833 0.69669 0.71701 0.72617 0.74433 Alpha virt. eigenvalues -- 0.74933 0.75363 0.75908 0.79300 0.79787 Alpha virt. eigenvalues -- 0.84411 0.89239 1.00340 1.04849 1.07671 Alpha virt. eigenvalues -- 1.14469 1.24788 1.25808 1.27292 1.29176 Alpha virt. eigenvalues -- 1.31627 1.39141 1.42808 1.55051 1.58138 Alpha virt. eigenvalues -- 1.59659 1.60515 1.61341 1.63635 1.64364 Alpha virt. eigenvalues -- 1.65952 1.67753 1.71922 1.77517 1.83282 Alpha virt. eigenvalues -- 1.84697 1.85470 1.86278 1.89272 1.90265 Alpha virt. eigenvalues -- 1.92420 1.93756 1.94850 1.95128 1.96064 Alpha virt. eigenvalues -- 1.99492 2.11661 2.12569 2.16966 2.19969 Alpha virt. eigenvalues -- 2.22708 2.24904 2.29009 2.38247 2.39555 Alpha virt. eigenvalues -- 2.42992 2.44047 2.45579 2.47603 2.50639 Alpha virt. eigenvalues -- 2.51899 2.52393 2.55210 2.62319 2.70083 Alpha virt. eigenvalues -- 2.71184 2.72508 2.72771 2.75045 2.76097 Alpha virt. eigenvalues -- 2.76578 2.80278 3.00488 3.05946 3.09588 Alpha virt. eigenvalues -- 3.10127 3.18307 3.25613 3.26462 3.26632 Alpha virt. eigenvalues -- 3.27700 3.29639 3.34079 3.35576 3.77881 Alpha virt. eigenvalues -- 3.93528 4.29515 4.32533 4.34011 4.34232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920166 0.390306 0.392147 0.390931 -0.037551 -0.002648 2 H 0.390306 0.508751 -0.025263 -0.023661 -0.002571 0.002744 3 H 0.392147 -0.025263 0.499076 -0.023133 -0.002409 -0.000327 4 H 0.390931 -0.023661 -0.023133 0.474539 0.003299 0.000005 5 C -0.037551 -0.002571 -0.002409 0.003299 4.901060 0.391265 6 H -0.002648 0.002744 -0.000327 0.000005 0.391265 0.499869 7 H 0.003587 -0.000008 0.000027 -0.000153 0.391649 -0.024990 8 H -0.002818 -0.000294 0.002504 -0.000001 0.394024 -0.023869 9 C -0.041809 0.003412 -0.002635 -0.002234 -0.039977 0.003508 10 H 0.003392 -0.000172 0.000017 0.000038 -0.002312 -0.000005 11 H -0.002206 0.000024 -0.000282 0.002615 0.003129 -0.000154 12 H -0.002616 0.000021 0.002614 -0.000378 -0.002849 0.000029 13 C -0.032711 -0.001984 0.003530 -0.003403 -0.033859 -0.002584 14 H -0.006154 0.003457 -0.000027 -0.000087 -0.001259 0.003483 15 H 0.004283 -0.000066 -0.000107 0.000249 0.000006 -0.000518 16 N 0.224217 -0.027410 -0.026854 -0.027345 0.234635 -0.027092 17 O 0.000545 -0.000585 0.000234 0.010249 0.001595 -0.000006 18 H 0.000415 -0.000045 -0.000001 -0.000290 -0.000093 -0.000008 7 8 9 10 11 12 1 C 0.003587 -0.002818 -0.041809 0.003392 -0.002206 -0.002616 2 H -0.000008 -0.000294 0.003412 -0.000172 0.000024 0.000021 3 H 0.000027 0.002504 -0.002635 0.000017 -0.000282 0.002614 4 H -0.000153 -0.000001 -0.002234 0.000038 0.002615 -0.000378 5 C 0.391649 0.394024 -0.039977 -0.002312 0.003129 -0.002849 6 H -0.024990 -0.023869 0.003508 -0.000005 -0.000154 0.000029 7 H 0.496361 -0.023990 -0.002661 0.002766 0.000007 -0.000347 8 H -0.023990 0.488524 -0.002193 -0.000358 0.000020 0.002692 9 C -0.002661 -0.002193 4.917241 0.390660 0.392692 0.392648 10 H 0.002766 -0.000358 0.390660 0.500850 -0.022416 -0.025416 11 H 0.000007 0.000020 0.392692 -0.022416 0.467738 -0.023840 12 H -0.000347 0.002692 0.392648 -0.025416 -0.023840 0.501389 13 C -0.001941 0.002765 -0.038678 -0.001480 -0.004476 0.003240 14 H -0.000614 -0.000021 0.004034 -0.000057 0.000179 -0.000127 15 H 0.003822 -0.000159 -0.005687 0.003414 0.000006 -0.000028 16 N -0.027583 -0.025005 0.234238 -0.027711 -0.025381 -0.026658 17 O 0.000008 -0.000053 -0.001790 -0.000417 0.007267 0.000058 18 H 0.000002 0.000002 -0.000005 0.000001 -0.000160 -0.000002 13 14 15 16 17 18 1 C -0.032711 -0.006154 0.004283 0.224217 0.000545 0.000415 2 H -0.001984 0.003457 -0.000066 -0.027410 -0.000585 -0.000045 3 H 0.003530 -0.000027 -0.000107 -0.026854 0.000234 -0.000001 4 H -0.003403 -0.000087 0.000249 -0.027345 0.010249 -0.000290 5 C -0.033859 -0.001259 0.000006 0.234635 0.001595 -0.000093 6 H -0.002584 0.003483 -0.000518 -0.027092 -0.000006 -0.000008 7 H -0.001941 -0.000614 0.003822 -0.027583 0.000008 0.000002 8 H 0.002765 -0.000021 -0.000159 -0.025005 -0.000053 0.000002 9 C -0.038678 0.004034 -0.005687 0.234238 -0.001790 -0.000005 10 H -0.001480 -0.000057 0.003414 -0.027711 -0.000417 0.000001 11 H -0.004476 0.000179 0.000006 -0.025381 0.007267 -0.000160 12 H 0.003240 -0.000127 -0.000028 -0.026658 0.000058 -0.000002 13 C 4.737433 0.380040 0.390599 0.194865 0.249098 -0.020587 14 H 0.380040 0.564423 -0.039216 -0.029586 -0.027551 -0.009113 15 H 0.390599 -0.039216 0.553789 -0.045665 -0.037367 0.003273 16 N 0.194865 -0.029586 -0.045665 6.895897 -0.049368 0.002933 17 O 0.249098 -0.027551 -0.037367 -0.049368 8.064616 0.298192 18 H -0.020587 -0.009113 0.003273 0.002933 0.298192 0.367906 Mulliken charges: 1 1 C -0.201475 2 H 0.173344 3 H 0.180890 4 H 0.198760 5 C -0.197782 6 H 0.181297 7 H 0.184056 8 H 0.188230 9 C -0.200764 10 H 0.179206 11 H 0.205238 12 H 0.179571 13 C 0.180133 14 H 0.158195 15 H 0.169370 16 N -0.421125 17 O -0.514725 18 H 0.357580 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.351519 5 C 0.355801 9 C 0.363251 13 C 0.507698 16 N -0.421125 17 O -0.157145 Electronic spatial extent (au): = 849.6181 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9525 Y= 2.8591 Z= 1.1263 Tot= 5.8284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4103 YY= -21.8007 ZZ= -32.6484 XY= -1.8738 XZ= -0.5826 YZ= -0.3639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2095 YY= 4.8191 ZZ= -6.0286 XY= -1.8738 XZ= -0.5826 YZ= -0.3639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.6344 YYY= -56.8256 ZZZ= 20.4981 XYY= 20.1362 XXY= -13.2527 XXZ= 5.8177 XZZ= 33.0577 YZZ= -10.4166 YYZ= 2.7364 XYZ= -0.7662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.9228 YYYY= -304.7037 ZZZZ= -223.3136 XXXY= 40.6569 XXXZ= -15.9090 YYYX= 60.8900 YYYZ= -10.9682 ZZZX= -19.0774 ZZZY= -28.5949 XXYY= -109.1063 XXZZ= -103.2072 YYZZ= -89.6160 XXYZ= -6.6870 YYXZ= 0.2746 ZZXY= 17.4967 N-N= 2.808949192242D+02 E-N=-1.224023460232D+03 KE= 2.865615935891D+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 0.019800784 -0.000278898 -0.002197051 2 1 -0.001538786 -0.007166942 0.013212844 3 1 -0.000949348 0.014767785 0.000417666 4 1 -0.000265766 -0.007546509 -0.011868108 5 6 -0.005936469 -0.014110107 -0.018316520 6 1 -0.006517203 -0.008622933 0.010304203 7 1 0.014651592 -0.001216047 -0.002616747 8 1 -0.006477339 0.012523348 -0.003540574 9 6 -0.007508761 -0.010474801 0.014715587 10 1 0.014527893 -0.001731360 0.003086461 11 1 -0.005850564 -0.009774590 -0.008812607 12 1 -0.006546630 0.012896986 0.003719426 13 6 0.002285141 -0.025277570 -0.002375773 14 1 0.002980863 0.011325822 -0.009344520 15 1 -0.013633410 0.005872744 -0.001882205 16 7 -0.005570009 0.003322986 -0.003786112 17 8 0.009723198 0.030958056 0.016283324 18 1 -0.003175185 -0.005467972 0.003000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.030958056 RMS 0.010388610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030207397 RMS 0.007753772 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 0.04986 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05995 0.11211 0.13794 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 --- 0.22058 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.31855 0.31856 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=-1.70550330D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05938033 RMS(Int)= 0.00130991 Iteration 2 RMS(Cart)= 0.00129587 RMS(Int)= 0.00060572 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00060572 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01468 0.00000 0.03769 0.03769 2.05970 R2 2.02201 0.01424 0.00000 0.03658 0.03658 2.05859 R3 2.02201 0.01334 0.00000 0.03425 0.03425 2.05626 R4 2.91018 -0.01705 0.00000 -0.05640 -0.05640 2.85378 R5 2.02201 0.01465 0.00000 0.03763 0.03763 2.05964 R6 2.02201 0.01465 0.00000 0.03763 0.03763 2.05964 R7 2.02201 0.01396 0.00000 0.03587 0.03587 2.05787 R8 2.91018 -0.01838 0.00000 -0.06082 -0.06082 2.84936 R9 2.02201 0.01453 0.00000 0.03732 0.03732 2.05933 R10 2.02201 0.01375 0.00000 0.03532 0.03532 2.05733 R11 2.02201 0.01434 0.00000 0.03683 0.03683 2.05884 R12 2.91018 -0.01645 0.00000 -0.05443 -0.05443 2.85575 R13 2.11110 -0.01381 0.00000 -0.04115 -0.04115 2.06995 R14 2.11109 -0.01354 0.00000 -0.04036 -0.04036 2.07073 R15 2.91018 -0.01702 0.00000 -0.05632 -0.05632 2.85386 R16 2.70231 -0.03021 0.00000 -0.07075 -0.07075 2.63156 R17 1.81414 0.00670 0.00000 0.01172 0.01172 1.82585 A1 1.91063 0.00360 0.00000 0.01956 0.01929 1.92992 A2 1.91063 0.00398 0.00000 0.02214 0.02184 1.93247 A3 1.91063 -0.00339 0.00000 -0.01975 -0.02002 1.89061 A4 1.91063 0.00456 0.00000 0.02692 0.02661 1.93725 A5 1.91063 -0.00407 0.00000 -0.02278 -0.02306 1.88758 A6 1.91063 -0.00469 0.00000 -0.02610 -0.02639 1.88424 A7 1.91063 0.00305 0.00000 0.02018 0.02012 1.93075 A8 1.91063 0.00343 0.00000 0.01801 0.01774 1.92838 A9 1.91063 -0.00257 0.00000 -0.01372 -0.01388 1.89676 A10 1.91063 0.00340 0.00000 0.01764 0.01737 1.92800 A11 1.91063 -0.00258 0.00000 -0.01390 -0.01406 1.89657 A12 1.91063 -0.00473 0.00000 -0.02821 -0.02847 1.88216 A13 1.91063 0.00368 0.00000 0.01946 0.01914 1.92978 A14 1.91063 0.00381 0.00000 0.02140 0.02113 1.93177 A15 1.91063 -0.00342 0.00000 -0.02001 -0.02029 1.89034 A16 1.91063 0.00453 0.00000 0.02699 0.02671 1.93734 A17 1.91063 -0.00436 0.00000 -0.02456 -0.02485 1.88578 A18 1.91063 -0.00424 0.00000 -0.02328 -0.02354 1.88709 A19 1.88832 0.00184 0.00000 0.03622 0.03467 1.92299 A20 1.88829 -0.00066 0.00000 -0.01688 -0.01595 1.87233 A21 1.93251 0.01011 0.00000 0.06121 0.05944 1.99196 A22 1.88831 -0.00070 0.00000 -0.02709 -0.02739 1.86092 A23 1.93257 0.00758 0.00000 0.03019 0.02687 1.95944 A24 1.93230 -0.01816 0.00000 -0.08400 -0.08462 1.84769 A25 1.91063 0.00064 0.00000 0.00929 0.00928 1.91991 A26 1.91063 -0.00070 0.00000 -0.00138 -0.00144 1.90919 A27 1.91063 0.00077 0.00000 0.00309 0.00311 1.91374 A28 1.91063 0.00114 0.00000 0.00876 0.00869 1.91932 A29 1.91063 -0.00133 0.00000 -0.01125 -0.01124 1.89939 A30 1.91063 -0.00051 0.00000 -0.00850 -0.00848 1.90215 A31 1.91114 -0.00185 0.00000 -0.01045 -0.01045 1.90069 D1 -1.04914 0.00088 0.00000 0.01493 0.01492 -1.03422 D2 3.13965 -0.00048 0.00000 -0.00065 -0.00063 3.13903 D3 1.04526 0.00010 0.00000 0.00872 0.00874 1.05400 D4 1.04526 0.00072 0.00000 0.01285 0.01282 1.05807 D5 -1.04914 -0.00063 0.00000 -0.00273 -0.00273 -1.05186 D6 3.13965 -0.00005 0.00000 0.00664 0.00664 -3.13689 D7 3.13965 0.00095 0.00000 0.01588 0.01586 -3.12767 D8 1.04526 -0.00040 0.00000 0.00031 0.00032 1.04558 D9 -1.04914 0.00018 0.00000 0.00968 0.00969 -1.03945 D10 1.04682 -0.00022 0.00000 -0.00795 -0.00793 1.03889 D11 3.14122 0.00001 0.00000 0.00142 0.00151 -3.14045 D12 -1.04757 -0.00074 0.00000 -0.01052 -0.01046 -1.05803 D13 3.14122 0.00036 0.00000 -0.00015 -0.00025 3.14097 D14 -1.04757 0.00058 0.00000 0.00922 0.00920 -1.03838 D15 1.04682 -0.00016 0.00000 -0.00272 -0.00278 1.04404 D16 -1.04757 0.00005 0.00000 -0.00433 -0.00437 -1.05194 D17 1.04682 0.00027 0.00000 0.00503 0.00508 1.05190 D18 3.14122 -0.00047 0.00000 -0.00690 -0.00690 3.13432 D19 3.14134 0.00022 0.00000 -0.00011 -0.00013 3.14121 D20 1.04694 -0.00083 0.00000 -0.01600 -0.01603 1.03091 D21 -1.04745 0.00042 0.00000 -0.00238 -0.00237 -1.04982 D22 -1.04745 -0.00004 0.00000 -0.00357 -0.00357 -1.05103 D23 3.14134 -0.00108 0.00000 -0.01947 -0.01947 3.12187 D24 1.04694 0.00017 0.00000 -0.00584 -0.00581 1.04113 D25 1.04694 0.00024 0.00000 0.00019 0.00018 1.04713 D26 -1.04745 -0.00081 0.00000 -0.01571 -0.01571 -1.06317 D27 3.14134 0.00045 0.00000 -0.00208 -0.00205 3.13929 D28 -1.07372 -0.00006 0.00000 0.00421 0.00375 -1.06997 D29 1.02067 0.00037 0.00000 0.01058 0.01010 1.03078 D30 3.11507 0.00064 0.00000 0.00921 0.00881 3.12388 D31 -3.11568 -0.00151 0.00000 -0.01500 -0.01422 -3.12990 D32 -1.02129 -0.00108 0.00000 -0.00863 -0.00787 -1.02916 D33 1.07311 -0.00082 0.00000 -0.00999 -0.00917 1.06394 D34 1.04685 0.00079 0.00000 0.01704 0.01669 1.06354 D35 3.14124 0.00122 0.00000 0.02342 0.02304 -3.11890 D36 -1.04755 0.00148 0.00000 0.02205 0.02175 -1.02580 D37 -0.33563 -0.00567 0.00000 -0.01388 -0.01634 -0.35197 D38 1.75889 0.00824 0.00000 0.09146 0.09332 1.85221 D39 -2.42993 0.00043 0.00000 0.02222 0.02282 -2.40710 Item Value Threshold Converged? Maximum Force 0.030207 0.000450 NO RMS Force 0.007754 0.000300 NO Maximum Displacement 0.252443 0.001800 NO RMS Displacement 0.059635 0.001200 NO Predicted change in Energy=-9.138488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506697 0.813358 -0.000767 2 1 0 -2.850529 0.306569 0.900859 3 1 0 -2.852586 1.846246 -0.014928 4 1 0 -2.834472 0.280196 -0.890888 5 6 0 -0.491355 1.536166 1.235276 6 1 0 -0.865051 1.017720 2.118157 7 1 0 0.598416 1.529834 1.218895 8 1 0 -0.866675 2.558002 1.205927 9 6 0 -0.493284 1.518216 -1.237224 10 1 0 0.596209 1.515562 -1.213766 11 1 0 -0.858562 0.967691 -2.102522 12 1 0 -0.875758 2.538359 -1.233538 13 6 0 -0.479749 -0.595929 0.019566 14 1 0 -0.844813 -1.066735 0.938755 15 1 0 0.613977 -0.531014 0.036744 16 7 0 -0.996593 0.823012 0.006594 17 8 0 -0.955113 -1.184927 -1.149337 18 1 0 -1.259381 -2.079524 -0.947698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089947 0.000000 3 H 1.089357 1.791446 0.000000 4 H 1.088124 1.792013 1.794477 0.000000 5 C 2.472217 2.681314 2.689716 3.404149 0.000000 6 H 2.688234 2.435092 3.030974 3.671092 1.089914 7 H 3.412131 3.673248 3.678567 4.218708 1.089913 8 H 2.681336 3.016239 2.437402 3.668414 1.088980 9 C 2.465661 3.405304 2.677297 2.670918 2.472566 10 H 3.404774 4.220581 3.666163 3.660594 2.679744 11 H 2.675358 3.664056 3.017621 2.417628 3.405715 12 H 2.674942 3.665550 2.423196 3.008865 2.692062 13 C 2.468810 2.685476 3.405256 2.672310 2.454366 14 H 2.679423 2.431110 3.664168 3.020026 2.643472 15 H 3.398140 3.667566 4.203701 3.662016 2.632769 16 N 1.510153 2.122146 2.119477 2.116110 1.507817 17 O 2.778447 3.165512 3.751706 2.396950 3.647711 18 H 3.289566 3.412089 4.338207 2.837678 4.292837 6 7 8 9 10 6 H 0.000000 7 H 1.792392 0.000000 8 H 1.790150 1.789914 0.000000 9 C 3.412813 2.687836 2.681336 0.000000 10 H 3.672171 2.432704 3.013574 1.089748 0.000000 11 H 4.220980 3.670231 3.670829 1.088690 1.790644 12 H 3.680532 3.033931 2.439561 1.089491 1.792537 13 C 2.675146 2.668276 3.391820 2.459535 2.671551 14 H 2.395068 2.983882 3.634636 3.397121 3.657615 15 H 2.986366 2.375882 3.619578 2.654876 2.398451 16 N 2.124597 2.124458 2.113166 1.511196 2.122716 17 O 3.941609 3.923251 4.423190 2.743719 3.115026 18 H 4.375830 4.601412 5.128252 3.689779 4.054460 11 12 13 14 15 11 H 0.000000 12 H 1.795111 0.000000 13 C 2.663017 3.398654 0.000000 14 H 3.659022 4.209099 1.095372 0.000000 15 H 2.998491 3.640601 1.095785 1.796855 0.000000 16 N 2.118573 2.120128 1.510195 2.112606 2.104337 17 O 2.356194 3.725083 1.392560 2.094341 2.072784 18 H 3.283260 4.642598 1.935066 2.180897 2.622304 16 17 18 16 N 0.000000 17 O 2.317265 0.000000 18 H 3.066667 0.966200 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): 4.5927877 2.7588643 2.7560207 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 286.8478754307 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= 0.001851 0.019960 0.000812 Rot= 0.999996 -0.002809 -0.000269 -0.000237 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393010420 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001989243 0.000422633 -0.000503440 2 1 -0.001311074 0.000415092 0.000337900 3 1 -0.001007815 -0.000184242 0.000267438 4 1 -0.000920854 0.000457671 0.000828436 5 6 -0.001401158 -0.001303914 -0.003480690 6 1 0.000249217 0.000844152 0.001038458 7 1 0.000309281 0.000771011 0.001015089 8 1 0.000890907 0.000824372 0.001785970 9 6 -0.001255117 -0.000436841 0.000614983 10 1 0.000408318 0.000861074 -0.000903233 11 1 0.001065531 0.001075626 -0.000243019 12 1 0.000585642 0.000407352 -0.000640561 13 6 -0.001328072 -0.004009947 -0.006888785 14 1 0.000394270 -0.000127208 -0.000528598 15 1 0.000147739 0.000175043 0.000403685 16 7 -0.001313598 0.007069129 0.003820389 17 8 0.003579690 -0.006130360 0.006312033 18 1 -0.001082150 -0.001130645 -0.003236055 ------------------------------------------------------------------- Cartesian Forces: Max 0.007069129 RMS 0.002260085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011959877 RMS 0.002178730 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= -7.40D-03 DEPred=-9.14D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9161D-01 Trust test= 8.10D-01 RLast= 2.64D-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 0.01301 Eigenvalues --- 0.04630 0.04766 0.04826 0.05623 0.05866 Eigenvalues --- 0.05950 0.05951 0.05963 0.05965 0.05971 Eigenvalues --- 0.06370 0.10583 0.13353 0.14299 0.14451 Eigenvalues --- 0.15772 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16765 Eigenvalues --- 0.23515 0.27532 0.28519 0.28519 0.30832 Eigenvalues --- 0.31850 0.33135 0.37051 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38145 0.40849 0.55404 RFO step: Lambda=-1.20999385D-03 EMin= 2.29981878D-03 Quartic linear search produced a step of -0.13168. Iteration 1 RMS(Cart)= 0.03076417 RMS(Int)= 0.00050821 Iteration 2 RMS(Cart)= 0.00052485 RMS(Int)= 0.00009700 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05970 0.00050 -0.00496 0.00909 0.00413 2.06383 R2 2.05859 0.00014 -0.00482 0.00803 0.00322 2.06180 R3 2.05626 -0.00062 -0.00451 0.00576 0.00125 2.05750 R4 2.85378 0.00124 0.00743 -0.00835 -0.00092 2.85286 R5 2.05964 0.00035 -0.00496 0.00874 0.00379 2.06343 R6 2.05964 0.00029 -0.00495 0.00859 0.00364 2.06328 R7 2.05787 0.00042 -0.00472 0.00852 0.00380 2.06167 R8 2.84936 0.00085 0.00801 -0.01048 -0.00247 2.84689 R9 2.05933 0.00039 -0.00491 0.00876 0.00384 2.06317 R10 2.05733 -0.00071 -0.00465 0.00579 0.00114 2.05846 R11 2.05884 0.00017 -0.00485 0.00815 0.00330 2.06214 R12 2.85575 0.00211 0.00717 -0.00528 0.00189 2.85763 R13 2.06995 -0.00052 0.00542 -0.01016 -0.00474 2.06521 R14 2.07073 0.00016 0.00531 -0.00814 -0.00283 2.06791 R15 2.85386 0.01110 0.00742 0.02154 0.02896 2.88282 R16 2.63156 -0.00036 0.00932 -0.01557 -0.00626 2.62530 R17 1.82585 0.00071 -0.00154 0.00353 0.00199 1.82784 A1 1.92992 -0.00137 -0.00254 -0.00526 -0.00776 1.92216 A2 1.93247 -0.00107 -0.00288 0.00068 -0.00218 1.93030 A3 1.89061 0.00134 0.00264 0.00228 0.00494 1.89555 A4 1.93725 -0.00103 -0.00350 0.00106 -0.00241 1.93484 A5 1.88758 0.00094 0.00304 -0.00101 0.00206 1.88964 A6 1.88424 0.00139 0.00348 0.00244 0.00594 1.89018 A7 1.93075 -0.00121 -0.00265 -0.00202 -0.00468 1.92607 A8 1.92838 -0.00180 -0.00234 -0.00564 -0.00798 1.92040 A9 1.89676 0.00120 0.00183 0.00327 0.00510 1.90185 A10 1.92800 -0.00180 -0.00229 -0.00578 -0.00806 1.91994 A11 1.89657 0.00118 0.00185 0.00306 0.00491 1.90148 A12 1.88216 0.00263 0.00375 0.00768 0.01143 1.89359 A13 1.92978 -0.00129 -0.00252 -0.00203 -0.00453 1.92525 A14 1.93177 -0.00126 -0.00278 -0.00400 -0.00675 1.92502 A15 1.89034 0.00129 0.00267 0.00163 0.00433 1.89468 A16 1.93734 -0.00100 -0.00352 0.00199 -0.00150 1.93584 A17 1.88578 0.00166 0.00327 0.00414 0.00743 1.89322 A18 1.88709 0.00079 0.00310 -0.00151 0.00161 1.88871 A19 1.92299 0.00086 -0.00456 -0.00192 -0.00648 1.91651 A20 1.87233 -0.00262 0.00210 -0.01091 -0.00910 1.86323 A21 1.99196 -0.00352 -0.00783 0.00367 -0.00403 1.98792 A22 1.86092 -0.00323 0.00361 -0.01972 -0.01611 1.84480 A23 1.95944 -0.00301 -0.00354 -0.00358 -0.00658 1.95287 A24 1.84769 0.01196 0.01114 0.03158 0.04277 1.89046 A25 1.91991 -0.00041 -0.00122 -0.00437 -0.00558 1.91433 A26 1.90919 0.00004 0.00019 0.00208 0.00219 1.91138 A27 1.91374 0.00066 -0.00041 0.01041 0.00997 1.92371 A28 1.91932 -0.00034 -0.00114 -0.00573 -0.00686 1.91247 A29 1.89939 -0.00031 0.00148 -0.00664 -0.00513 1.89427 A30 1.90215 0.00037 0.00112 0.00435 0.00541 1.90756 A31 1.90069 0.00643 0.00138 0.03225 0.03362 1.93431 D1 -1.03422 0.00012 -0.00196 0.02931 0.02736 -1.00686 D2 3.13903 0.00078 0.00008 0.03781 0.03791 -3.10625 D3 1.05400 -0.00010 -0.00115 0.02492 0.02376 1.07776 D4 1.05807 -0.00022 -0.00169 0.02373 0.02205 1.08012 D5 -1.05186 0.00043 0.00036 0.03223 0.03260 -1.01927 D6 -3.13689 -0.00045 -0.00087 0.01934 0.01845 -3.11844 D7 -3.12767 -0.00014 -0.00209 0.02582 0.02373 -3.10394 D8 1.04558 0.00052 -0.00004 0.03432 0.03428 1.07986 D9 -1.03945 -0.00036 -0.00128 0.02143 0.02013 -1.01932 D10 1.03889 0.00025 0.00104 -0.01101 -0.00996 1.02893 D11 -3.14045 -0.00018 -0.00020 -0.01486 -0.01507 3.12766 D12 -1.05803 -0.00012 0.00138 -0.01700 -0.01562 -1.07366 D13 3.14097 0.00020 0.00003 -0.00972 -0.00968 3.13130 D14 -1.03838 -0.00023 -0.00121 -0.01357 -0.01479 -1.05316 D15 1.04404 -0.00017 0.00037 -0.01571 -0.01534 1.02870 D16 -1.05194 0.00022 0.00057 -0.01050 -0.00993 -1.06186 D17 1.05190 -0.00021 -0.00067 -0.01436 -0.01504 1.03686 D18 3.13432 -0.00015 0.00091 -0.01650 -0.01559 3.11873 D19 3.14121 -0.00079 0.00002 -0.03701 -0.03700 3.10421 D20 1.03091 -0.00010 0.00211 -0.02933 -0.02723 1.00369 D21 -1.04982 0.00026 0.00031 -0.02047 -0.02016 -1.06998 D22 -1.05103 -0.00067 0.00047 -0.03616 -0.03569 -1.08672 D23 3.12187 0.00003 0.00256 -0.02849 -0.02592 3.09594 D24 1.04113 0.00038 0.00077 -0.01962 -0.01885 1.02228 D25 1.04713 -0.00047 -0.00002 -0.03229 -0.03231 1.01482 D26 -1.06317 0.00022 0.00207 -0.02461 -0.02254 -1.08570 D27 3.13929 0.00058 0.00027 -0.01574 -0.01547 3.12382 D28 -1.06997 -0.00058 -0.00049 0.02729 0.02691 -1.04305 D29 1.03078 -0.00087 -0.00133 0.02417 0.02294 1.05371 D30 3.12388 -0.00124 -0.00116 0.01586 0.01478 3.13866 D31 -3.12990 0.00140 0.00187 0.04509 0.04679 -3.08311 D32 -1.02916 0.00111 0.00104 0.04197 0.04282 -0.98634 D33 1.06394 0.00073 0.00121 0.03367 0.03466 1.09860 D34 1.06354 0.00043 -0.00220 0.04307 0.04099 1.10453 D35 -3.11890 0.00014 -0.00303 0.03995 0.03701 -3.08189 D36 -1.02580 -0.00023 -0.00286 0.03164 0.02885 -0.99695 D37 -0.35197 0.00232 0.00215 0.02091 0.02344 -0.32853 D38 1.85221 -0.00203 -0.01229 0.01827 0.00572 1.85793 D39 -2.40710 -0.00035 -0.00301 0.01157 0.00845 -2.39865 Item Value Threshold Converged? Maximum Force 0.011960 0.000450 NO RMS Force 0.002179 0.000300 NO Maximum Displacement 0.101024 0.001800 NO RMS Displacement 0.030744 0.001200 NO Predicted change in Energy=-7.992163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515387 0.832371 0.009269 2 1 0 -2.862009 0.353384 0.927516 3 1 0 -2.851591 1.869834 -0.023093 4 1 0 -2.864808 0.284198 -0.864151 5 6 0 -0.488099 1.529916 1.227571 6 1 0 -0.868462 1.022684 2.116575 7 1 0 0.603438 1.507410 1.215262 8 1 0 -0.840366 2.562263 1.206890 9 6 0 -0.502797 1.527307 -1.238745 10 1 0 0.588437 1.545695 -1.209422 11 1 0 -0.848287 0.975961 -2.112365 12 1 0 -0.898648 2.544215 -1.238244 13 6 0 -0.486691 -0.610778 0.012988 14 1 0 -0.870426 -1.077517 0.923620 15 1 0 0.603273 -0.530829 0.068247 16 7 0 -1.005765 0.823673 0.001680 17 8 0 -0.901654 -1.234445 -1.156994 18 1 0 -1.212177 -2.132538 -0.976496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092132 0.000000 3 H 1.091059 1.789801 0.000000 4 H 1.088785 1.793005 1.794936 0.000000 5 C 2.465913 2.666404 2.695515 3.402332 0.000000 6 H 2.681290 2.415792 3.037868 3.662716 1.091919 7 H 3.411329 3.663863 3.688102 4.224800 1.091838 8 H 2.689333 3.007363 2.457100 3.684719 1.090990 9 C 2.467993 3.411254 2.666826 2.695317 2.466361 10 H 3.409950 4.230092 3.653249 3.692625 2.664229 11 H 2.702068 3.699128 3.029404 2.470411 3.404670 12 H 2.664685 3.653087 2.396950 3.018842 2.697703 13 C 2.489638 2.721783 3.427460 2.688083 2.461257 14 H 2.681344 2.452324 3.675344 3.004655 2.652785 15 H 3.404090 3.678091 4.208041 3.682556 2.604189 16 N 1.509666 2.126966 2.121825 2.120552 1.506508 17 O 2.869849 3.272518 3.837256 2.499202 3.674081 18 H 3.385377 3.539352 4.428954 2.929919 4.335409 6 7 8 9 10 6 H 0.000000 7 H 1.792711 0.000000 8 H 1.788468 1.788115 0.000000 9 C 3.412700 2.691896 2.676978 0.000000 10 H 3.668562 2.425033 2.985540 1.091783 0.000000 11 H 4.229246 3.669202 3.678840 1.089292 1.789994 12 H 3.683854 3.057928 2.445895 1.091238 1.791450 13 C 2.690544 2.668438 3.408617 2.477599 2.701954 14 H 2.415365 2.989845 3.650909 3.405301 3.682307 15 H 2.962272 2.338817 3.598308 2.677227 2.438157 16 N 2.128670 2.128335 2.121929 1.512194 2.128277 17 O 3.976429 3.925642 4.472884 2.791603 3.154726 18 H 4.431778 4.620550 5.191008 3.737172 4.101933 11 12 13 14 15 11 H 0.000000 12 H 1.796119 0.000000 13 C 2.676867 3.418957 0.000000 14 H 3.665305 4.217985 1.092863 0.000000 15 H 3.022004 3.663139 1.094288 1.789502 0.000000 16 N 2.125365 2.123477 1.525520 2.117265 2.104307 17 O 2.408626 3.779535 1.389248 2.086757 2.064241 18 H 3.329471 4.694554 1.954779 2.200069 2.636819 16 17 18 16 N 0.000000 17 O 2.364152 0.000000 18 H 3.120675 0.967251 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): 4.5714679 2.7031866 2.6984299 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 285.3966016869 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= 4.66D-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= 0.011088 -0.003019 0.000081 Rot= 0.999997 0.000723 0.000772 -0.002097 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393666760 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -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 0.000915616 -0.000509212 0.000058256 2 1 -0.000166876 0.000477065 -0.000926895 3 1 -0.000445946 -0.001159598 -0.000107567 4 1 -0.000205194 0.000268667 0.000318579 5 6 0.000246924 -0.000911904 -0.000044377 6 1 0.000589986 0.000804620 -0.000349740 7 1 -0.000925799 0.000389577 0.000525528 8 1 0.000457130 -0.000691614 0.000443431 9 6 -0.000070643 -0.000365350 -0.000160093 10 1 -0.000886414 0.000149068 -0.000440987 11 1 0.000433035 0.000575175 0.000391053 12 1 0.000638553 -0.000805189 -0.000412568 13 6 0.000144614 -0.004625793 -0.003879846 14 1 -0.000473946 -0.000247655 0.001105050 15 1 0.001136607 0.000606211 -0.000004376 16 7 -0.001519669 0.002926516 0.000293333 17 8 0.000822225 0.001844886 0.003138675 18 1 -0.000690204 0.001274530 0.000052544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625793 RMS 0.001200809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004131009 RMS 0.000788773 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.56D-04 DEPred=-7.99D-04 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3312D-01 Trust test= 8.21D-01 RLast= 1.78D-01 DXMaxT set to 5.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00230 0.00250 0.01240 Eigenvalues --- 0.04679 0.04824 0.04940 0.05460 0.05803 Eigenvalues --- 0.05872 0.05895 0.05907 0.05922 0.05939 Eigenvalues --- 0.06516 0.10349 0.13550 0.14307 0.14428 Eigenvalues --- 0.15232 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16347 Eigenvalues --- 0.26034 0.26821 0.28519 0.28542 0.31124 Eigenvalues --- 0.31851 0.32242 0.37135 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37250 Eigenvalues --- 0.37969 0.44955 0.55698 RFO step: Lambda=-3.07377420D-04 EMin= 2.25780785D-03 Quartic linear search produced a step of -0.11961. Iteration 1 RMS(Cart)= 0.02669038 RMS(Int)= 0.00039754 Iteration 2 RMS(Cart)= 0.00060959 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 -0.00094 -0.00049 -0.00032 -0.00081 2.06302 R2 2.06180 -0.00096 -0.00038 -0.00072 -0.00110 2.06070 R3 2.05750 -0.00032 -0.00015 0.00002 -0.00013 2.05737 R4 2.85286 -0.00011 0.00011 -0.00115 -0.00104 2.85182 R5 2.06343 -0.00086 -0.00045 -0.00027 -0.00073 2.06270 R6 2.06328 -0.00094 -0.00044 -0.00051 -0.00094 2.06233 R7 2.06167 -0.00081 -0.00045 -0.00016 -0.00061 2.06106 R8 2.84689 0.00040 0.00030 -0.00022 0.00008 2.84697 R9 2.06317 -0.00089 -0.00046 -0.00032 -0.00078 2.06239 R10 2.05846 -0.00074 -0.00014 -0.00099 -0.00112 2.05734 R11 2.06214 -0.00099 -0.00040 -0.00074 -0.00114 2.06101 R12 2.85763 0.00034 -0.00023 0.00127 0.00104 2.85867 R13 2.06521 0.00120 0.00057 0.00114 0.00171 2.06692 R14 2.06791 0.00117 0.00034 0.00179 0.00213 2.07004 R15 2.88282 0.00140 -0.00346 0.01445 0.01098 2.89380 R16 2.62530 -0.00413 0.00075 -0.01167 -0.01092 2.61438 R17 1.82784 -0.00095 -0.00024 -0.00064 -0.00088 1.82696 A1 1.92216 -0.00061 0.00093 -0.00501 -0.00410 1.91806 A2 1.93030 -0.00041 0.00026 -0.00337 -0.00311 1.92718 A3 1.89555 0.00053 -0.00059 0.00475 0.00415 1.89969 A4 1.93484 -0.00063 0.00029 -0.00454 -0.00426 1.93058 A5 1.88964 0.00101 -0.00025 0.00630 0.00604 1.89568 A6 1.89018 0.00017 -0.00071 0.00244 0.00172 1.89191 A7 1.92607 -0.00063 0.00056 -0.00453 -0.00398 1.92209 A8 1.92040 -0.00057 0.00095 -0.00616 -0.00521 1.91519 A9 1.90185 0.00067 -0.00061 0.00548 0.00486 1.90672 A10 1.91994 -0.00057 0.00096 -0.00612 -0.00516 1.91477 A11 1.90148 0.00072 -0.00059 0.00571 0.00511 1.90659 A12 1.89359 0.00042 -0.00137 0.00603 0.00466 1.89825 A13 1.92525 -0.00044 0.00054 -0.00439 -0.00385 1.92139 A14 1.92502 -0.00049 0.00081 -0.00470 -0.00390 1.92112 A15 1.89468 0.00047 -0.00052 0.00385 0.00333 1.89800 A16 1.93584 -0.00041 0.00018 -0.00234 -0.00217 1.93367 A17 1.89322 0.00030 -0.00089 0.00403 0.00314 1.89636 A18 1.88871 0.00062 -0.00019 0.00403 0.00383 1.89253 A19 1.91651 -0.00007 0.00078 0.00167 0.00246 1.91897 A20 1.86323 0.00020 0.00109 -0.00694 -0.00584 1.85739 A21 1.98792 0.00092 0.00048 -0.00024 0.00023 1.98815 A22 1.84480 0.00070 0.00193 -0.00284 -0.00090 1.84390 A23 1.95287 0.00122 0.00079 0.00587 0.00664 1.95951 A24 1.89046 -0.00311 -0.00512 0.00160 -0.00352 1.88694 A25 1.91433 0.00047 0.00067 0.00442 0.00507 1.91941 A26 1.91138 0.00000 -0.00026 0.00026 -0.00003 1.91136 A27 1.92371 -0.00059 -0.00119 -0.00458 -0.00578 1.91793 A28 1.91247 0.00017 0.00082 0.00326 0.00407 1.91654 A29 1.89427 0.00007 0.00061 -0.00100 -0.00038 1.89389 A30 1.90756 -0.00011 -0.00065 -0.00234 -0.00299 1.90458 A31 1.93431 -0.00015 -0.00402 0.01149 0.00747 1.94178 D1 -1.00686 0.00010 -0.00327 0.01283 0.00956 -0.99730 D2 -3.10625 -0.00039 -0.00453 0.00593 0.00139 -3.10486 D3 1.07776 0.00011 -0.00284 0.01152 0.00867 1.08643 D4 1.08012 0.00025 -0.00264 0.01315 0.01052 1.09064 D5 -1.01927 -0.00024 -0.00390 0.00624 0.00235 -1.01692 D6 -3.11844 0.00027 -0.00221 0.01184 0.00963 -3.10881 D7 -3.10394 0.00018 -0.00284 0.01273 0.00990 -3.09404 D8 1.07986 -0.00031 -0.00410 0.00583 0.00173 1.08158 D9 -1.01932 0.00020 -0.00241 0.01142 0.00901 -1.01031 D10 1.02893 -0.00028 0.00119 0.00013 0.00131 1.03024 D11 3.12766 0.00010 0.00180 0.00521 0.00702 3.13468 D12 -1.07366 0.00011 0.00187 0.00368 0.00555 -1.06811 D13 3.13130 -0.00021 0.00116 0.00134 0.00250 3.13379 D14 -1.05316 0.00018 0.00177 0.00643 0.00821 -1.04496 D15 1.02870 0.00019 0.00183 0.00490 0.00674 1.03544 D16 -1.06186 -0.00024 0.00119 0.00082 0.00200 -1.05986 D17 1.03686 0.00015 0.00180 0.00590 0.00771 1.04457 D18 3.11873 0.00016 0.00186 0.00438 0.00624 3.12497 D19 3.10421 0.00054 0.00443 0.00531 0.00974 3.11395 D20 1.00369 -0.00013 0.00326 -0.00229 0.00096 1.00465 D21 -1.06998 -0.00025 0.00241 -0.00161 0.00080 -1.06918 D22 -1.08672 0.00046 0.00427 0.00459 0.00886 -1.07786 D23 3.09594 -0.00021 0.00310 -0.00302 0.00008 3.09603 D24 1.02228 -0.00033 0.00226 -0.00234 -0.00008 1.02220 D25 1.01482 0.00050 0.00386 0.00644 0.01031 1.02513 D26 -1.08570 -0.00017 0.00270 -0.00116 0.00154 -1.08417 D27 3.12382 -0.00029 0.00185 -0.00048 0.00137 3.12519 D28 -1.04305 -0.00008 -0.00322 -0.04582 -0.04905 -1.09210 D29 1.05371 0.00018 -0.00274 -0.04380 -0.04655 1.00717 D30 3.13866 0.00036 -0.00177 -0.04181 -0.04359 3.09507 D31 -3.08311 -0.00043 -0.00560 -0.04313 -0.04871 -3.13183 D32 -0.98634 -0.00017 -0.00512 -0.04110 -0.04621 -1.03256 D33 1.09860 0.00001 -0.00415 -0.03912 -0.04325 1.05534 D34 1.10453 -0.00064 -0.00490 -0.04929 -0.05419 1.05034 D35 -3.08189 -0.00038 -0.00443 -0.04727 -0.05169 -3.13358 D36 -0.99695 -0.00020 -0.00345 -0.04528 -0.04873 -1.04568 D37 -0.32853 -0.00037 -0.00280 0.03920 0.03638 -0.29215 D38 1.85793 0.00130 -0.00068 0.04614 0.04547 1.90340 D39 -2.39865 0.00094 -0.00101 0.04697 0.04596 -2.35269 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.125504 0.001800 NO RMS Displacement 0.026671 0.001200 NO Predicted change in Energy=-1.638071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510209 0.821949 -0.003824 2 1 0 -2.863636 0.341818 0.910712 3 1 0 -2.861784 1.853520 -0.041124 4 1 0 -2.849538 0.269482 -0.878429 5 6 0 -0.492256 1.526802 1.233690 6 1 0 -0.868380 1.012589 2.120010 7 1 0 0.599025 1.516724 1.228446 8 1 0 -0.850611 2.556885 1.225741 9 6 0 -0.494936 1.535836 -1.236678 10 1 0 0.595819 1.557286 -1.207016 11 1 0 -0.834438 0.989002 -2.114729 12 1 0 -0.889431 2.552626 -1.237373 13 6 0 -0.475136 -0.610957 0.005145 14 1 0 -0.825326 -1.065099 0.936512 15 1 0 0.616913 -0.526125 0.018213 16 7 0 -1.001106 0.827206 0.000267 17 8 0 -0.938395 -1.242236 -1.135408 18 1 0 -1.278590 -2.124505 -0.934048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091701 0.000000 3 H 1.090475 1.786404 0.000000 4 H 1.088714 1.790658 1.791761 0.000000 5 C 2.469897 2.670570 2.710453 3.405683 0.000000 6 H 2.691211 2.427629 3.057994 3.669855 1.091535 7 H 3.415924 3.670337 3.701680 4.229316 1.091340 8 H 2.697424 3.009656 2.478807 3.695328 1.090666 9 C 2.467973 3.412872 2.670626 2.697433 2.470386 10 H 3.411129 4.234379 3.660885 3.692817 2.672430 11 H 2.700377 3.699971 3.026113 2.471189 3.408552 12 H 2.672791 3.660522 2.410381 3.030447 2.704850 13 C 2.488939 2.726309 3.431017 2.682100 2.465690 14 H 2.698890 2.476850 3.690700 3.028622 2.630057 15 H 3.405390 3.696498 4.215159 3.667866 2.630997 16 N 1.509118 2.129209 2.125360 2.121288 1.506551 17 O 2.830538 3.225274 3.805338 2.450266 3.671408 18 H 3.326228 3.463850 4.373614 2.863939 4.318501 6 7 8 9 10 6 H 0.000000 7 H 1.789501 0.000000 8 H 1.784624 1.784205 0.000000 9 C 3.417690 2.697026 2.689341 0.000000 10 H 3.675552 2.435802 3.001611 1.091369 0.000000 11 H 4.234941 3.675612 3.690157 1.088697 1.786763 12 H 3.693803 3.060859 2.463424 1.090637 1.788181 13 C 2.695032 2.679050 3.415561 2.480168 2.705098 14 H 2.391508 2.963074 3.633601 3.405403 3.673046 15 H 2.998547 2.374492 3.621698 2.657563 2.417071 16 N 2.131970 2.131731 2.125141 1.512744 2.130896 17 O 3.960668 3.945038 4.473931 2.815065 3.193159 18 H 4.397375 4.632533 5.173322 3.755501 4.140471 11 12 13 14 15 11 H 0.000000 12 H 1.793794 0.000000 13 C 2.680080 3.423995 0.000000 14 H 3.678245 4.221115 1.093765 0.000000 15 H 2.991901 3.650243 1.095417 1.792712 0.000000 16 N 2.127713 2.126334 1.531333 2.118554 2.109458 17 O 2.438914 3.796547 1.383468 2.082550 2.064616 18 H 3.359346 4.703084 1.954085 2.196994 2.656041 16 17 18 16 N 0.000000 17 O 2.361415 0.000000 18 H 3.108462 0.966787 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): 4.5622550 2.7072632 2.7015264 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 285.4013730341 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= 4.66D-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= -0.007318 -0.007350 0.003495 Rot= 0.999999 0.000781 -0.000227 0.001519 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393838729 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -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 -0.000050577 -0.000174803 0.000164730 2 1 0.000267286 0.000171206 -0.000449075 3 1 0.000207430 -0.000423160 0.000004191 4 1 0.000144315 0.000335469 0.000338391 5 6 0.000167955 -0.000002411 0.000170643 6 1 0.000103985 0.000179681 -0.000573182 7 1 -0.000483531 -0.000139154 -0.000127775 8 1 0.000107804 -0.000438583 -0.000197098 9 6 0.000206682 -0.000042855 0.000221844 10 1 -0.000562074 -0.000025122 0.000104596 11 1 -0.000139389 -0.000054139 0.000265952 12 1 0.000116675 -0.000500178 -0.000148947 13 6 -0.000927569 -0.002270656 -0.000612152 14 1 0.000124332 -0.000204342 0.000670056 15 1 0.000264674 0.000392394 -0.000257674 16 7 -0.000716879 0.001960644 0.000324442 17 8 0.001784341 0.000161528 -0.000305597 18 1 -0.000615461 0.001074483 0.000406656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270656 RMS 0.000596707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039861 RMS 0.000357131 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.72D-04 DEPred=-1.64D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 8.9660D-01 5.0463D-01 Trust test= 1.05D+00 RLast= 1.68D-01 DXMaxT set to 5.33D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00232 0.00407 0.00674 Eigenvalues --- 0.04602 0.04727 0.04908 0.05738 0.05817 Eigenvalues --- 0.05826 0.05863 0.05880 0.05890 0.06028 Eigenvalues --- 0.06537 0.10097 0.13479 0.14327 0.14489 Eigenvalues --- 0.15769 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16183 0.17335 Eigenvalues --- 0.24267 0.26783 0.28519 0.28645 0.31787 Eigenvalues --- 0.31865 0.33127 0.36927 0.37220 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37255 Eigenvalues --- 0.37377 0.43077 0.55564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.81816252D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05155 -0.05155 Iteration 1 RMS(Cart)= 0.02117738 RMS(Int)= 0.00096951 Iteration 2 RMS(Cart)= 0.00100075 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00001004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06302 -0.00054 -0.00004 -0.00111 -0.00115 2.06186 R2 2.06070 -0.00047 -0.00006 -0.00137 -0.00143 2.05927 R3 2.05737 -0.00049 -0.00001 -0.00097 -0.00097 2.05640 R4 2.85182 -0.00057 -0.00005 -0.00381 -0.00386 2.84796 R5 2.06270 -0.00059 -0.00004 -0.00124 -0.00128 2.06143 R6 2.06233 -0.00048 -0.00005 -0.00117 -0.00122 2.06111 R7 2.06106 -0.00045 -0.00003 -0.00074 -0.00077 2.06029 R8 2.84697 -0.00082 0.00000 -0.00406 -0.00406 2.84291 R9 2.06239 -0.00056 -0.00004 -0.00120 -0.00124 2.06115 R10 2.05734 -0.00014 -0.00006 -0.00092 -0.00098 2.05636 R11 2.06101 -0.00051 -0.00006 -0.00152 -0.00158 2.05943 R12 2.85867 -0.00078 0.00005 -0.00203 -0.00197 2.85670 R13 2.06692 0.00062 0.00009 0.00232 0.00241 2.06933 R14 2.07004 0.00029 0.00011 0.00203 0.00214 2.07218 R15 2.89380 0.00101 0.00057 0.01992 0.02048 2.91428 R16 2.61438 -0.00104 -0.00056 -0.01501 -0.01557 2.59881 R17 1.82696 -0.00068 -0.00005 -0.00161 -0.00166 1.82531 A1 1.91806 0.00010 -0.00021 -0.00468 -0.00490 1.91315 A2 1.92718 0.00006 -0.00016 -0.00264 -0.00281 1.92437 A3 1.89969 -0.00012 0.00021 0.00409 0.00429 1.90399 A4 1.93058 -0.00001 -0.00022 -0.00461 -0.00483 1.92575 A5 1.89568 -0.00008 0.00031 0.00529 0.00559 1.90127 A6 1.89191 0.00004 0.00009 0.00294 0.00302 1.89493 A7 1.92209 0.00017 -0.00021 -0.00356 -0.00378 1.91832 A8 1.91519 0.00020 -0.00027 -0.00503 -0.00531 1.90987 A9 1.90672 -0.00016 0.00025 0.00449 0.00472 1.91144 A10 1.91477 0.00019 -0.00027 -0.00524 -0.00552 1.90925 A11 1.90659 -0.00020 0.00026 0.00432 0.00457 1.91116 A12 1.89825 -0.00021 0.00024 0.00522 0.00545 1.90370 A13 1.92139 0.00023 -0.00020 -0.00318 -0.00338 1.91802 A14 1.92112 0.00004 -0.00020 -0.00388 -0.00409 1.91703 A15 1.89800 -0.00011 0.00017 0.00347 0.00363 1.90164 A16 1.93367 0.00002 -0.00011 -0.00264 -0.00275 1.93092 A17 1.89636 -0.00041 0.00016 0.00118 0.00133 1.89769 A18 1.89253 0.00022 0.00020 0.00537 0.00555 1.89809 A19 1.91897 -0.00001 0.00013 0.00209 0.00217 1.92114 A20 1.85739 0.00005 -0.00030 -0.00616 -0.00647 1.85092 A21 1.98815 0.00069 0.00001 0.00784 0.00785 1.99599 A22 1.84390 0.00005 -0.00005 -0.00720 -0.00725 1.83665 A23 1.95951 -0.00010 0.00034 0.00051 0.00084 1.96035 A24 1.88694 -0.00073 -0.00018 0.00130 0.00112 1.88806 A25 1.91941 -0.00005 0.00026 0.00508 0.00533 1.92474 A26 1.91136 0.00001 0.00000 0.00018 0.00013 1.91149 A27 1.91793 0.00009 -0.00030 -0.00323 -0.00353 1.91440 A28 1.91654 0.00018 0.00021 0.00441 0.00461 1.92115 A29 1.89389 0.00006 -0.00002 -0.00080 -0.00080 1.89309 A30 1.90458 -0.00029 -0.00015 -0.00573 -0.00588 1.89869 A31 1.94178 -0.00073 0.00038 0.00924 0.00962 1.95140 D1 -0.99730 0.00001 0.00049 -0.00043 0.00007 -0.99724 D2 -3.10486 -0.00018 0.00007 -0.00918 -0.00911 -3.11397 D3 1.08643 0.00010 0.00045 -0.00027 0.00018 1.08661 D4 1.09064 0.00001 0.00054 -0.00060 -0.00005 1.09059 D5 -1.01692 -0.00018 0.00012 -0.00935 -0.00923 -1.02615 D6 -3.10881 0.00011 0.00050 -0.00044 0.00006 -3.10875 D7 -3.09404 -0.00002 0.00051 -0.00135 -0.00084 -3.09488 D8 1.08158 -0.00021 0.00009 -0.01011 -0.01002 1.07156 D9 -1.01031 0.00008 0.00046 -0.00119 -0.00073 -1.01104 D10 1.03024 -0.00002 0.00007 -0.01589 -0.01583 1.01442 D11 3.13468 0.00008 0.00036 -0.00965 -0.00929 3.12539 D12 -1.06811 -0.00013 0.00029 -0.01450 -0.01421 -1.08232 D13 3.13379 -0.00003 0.00013 -0.01485 -0.01473 3.11906 D14 -1.04496 0.00007 0.00042 -0.00862 -0.00819 -1.05315 D15 1.03544 -0.00014 0.00035 -0.01346 -0.01312 1.02233 D16 -1.05986 -0.00003 0.00010 -0.01555 -0.01545 -1.07532 D17 1.04457 0.00006 0.00040 -0.00932 -0.00891 1.03566 D18 3.12497 -0.00015 0.00032 -0.01416 -0.01384 3.11113 D19 3.11395 0.00006 0.00050 -0.00552 -0.00502 3.10893 D20 1.00465 0.00001 0.00005 -0.01467 -0.01462 0.99003 D21 -1.06918 0.00001 0.00004 -0.01288 -0.01283 -1.08201 D22 -1.07786 0.00003 0.00046 -0.00664 -0.00619 -1.08405 D23 3.09603 -0.00002 0.00000 -0.01579 -0.01579 3.08024 D24 1.02220 -0.00002 0.00000 -0.01400 -0.01400 1.00820 D25 1.02513 -0.00005 0.00053 -0.00598 -0.00545 1.01968 D26 -1.08417 -0.00010 0.00008 -0.01513 -0.01505 -1.09922 D27 3.12519 -0.00010 0.00007 -0.01333 -0.01326 3.11193 D28 -1.09210 -0.00001 -0.00253 0.03396 0.03145 -1.06066 D29 1.00717 0.00002 -0.00240 0.03773 0.03534 1.04251 D30 3.09507 0.00010 -0.00225 0.03926 0.03702 3.13209 D31 -3.13183 -0.00004 -0.00251 0.03783 0.03531 -3.09651 D32 -1.03256 -0.00002 -0.00238 0.04160 0.03921 -0.99335 D33 1.05534 0.00006 -0.00223 0.04313 0.04088 1.09623 D34 1.05034 0.00043 -0.00279 0.04047 0.03768 1.08801 D35 -3.13358 0.00046 -0.00266 0.04424 0.04157 -3.09201 D36 -1.04568 0.00053 -0.00251 0.04577 0.04325 -1.00243 D37 -0.29215 0.00043 0.00188 0.08779 0.08965 -0.20250 D38 1.90340 0.00090 0.00234 0.09754 0.09990 2.00330 D39 -2.35269 0.00044 0.00237 0.08985 0.09222 -2.26047 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.091049 0.001800 NO RMS Displacement 0.021607 0.001200 NO Predicted change in Energy=-1.444416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508631 0.817162 0.002777 2 1 0 -2.862478 0.336736 0.916266 3 1 0 -2.870780 1.844274 -0.034271 4 1 0 -2.849658 0.264182 -0.870200 5 6 0 -0.487348 1.530055 1.232545 6 1 0 -0.867168 1.028792 2.123862 7 1 0 0.603194 1.511743 1.232348 8 1 0 -0.832034 2.564352 1.223511 9 6 0 -0.500948 1.528333 -1.239183 10 1 0 0.588926 1.561697 -1.212354 11 1 0 -0.832931 0.969185 -2.111694 12 1 0 -0.901642 2.541641 -1.257144 13 6 0 -0.469993 -0.617905 0.008950 14 1 0 -0.849012 -1.076735 0.928152 15 1 0 0.621435 -0.523856 0.057580 16 7 0 -1.001611 0.829733 0.004412 17 8 0 -0.890214 -1.232893 -1.147103 18 1 0 -1.311126 -2.083694 -0.968347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091090 0.000000 3 H 1.089718 1.782207 0.000000 4 H 1.088198 1.787984 1.787712 0.000000 5 C 2.471059 2.676805 2.717407 3.406535 0.000000 6 H 2.690388 2.432795 3.055652 3.671417 1.090859 7 H 3.417271 3.673068 3.712599 4.230756 1.090695 8 H 2.711797 3.029748 2.501402 3.707454 1.090257 9 C 2.465567 3.412138 2.677262 2.692706 2.471766 10 H 3.409653 4.236005 3.665691 3.691134 2.671497 11 H 2.702234 3.699674 3.038798 2.470936 3.408509 12 H 2.672760 3.664723 2.420587 3.021806 2.719098 13 C 2.493090 2.731034 3.439182 2.685850 2.472087 14 H 2.682815 2.460099 3.680502 3.005780 2.649303 15 H 3.405678 3.689933 4.220431 3.678351 2.613138 16 N 1.507073 2.130105 2.127106 2.121338 1.504402 17 O 2.853808 3.257461 3.824918 2.481397 3.668638 18 H 3.285127 3.437577 4.328274 2.808778 4.310652 6 7 8 9 10 6 H 0.000000 7 H 1.786058 0.000000 8 H 1.780396 1.779871 0.000000 9 C 3.419610 2.707004 2.692176 0.000000 10 H 3.678931 2.445254 2.992972 1.090714 0.000000 11 H 4.236114 3.679598 3.697046 1.088180 1.783693 12 H 3.704200 3.085902 2.481735 1.089803 1.784402 13 C 2.709652 2.680267 3.425345 2.482968 2.713587 14 H 2.421425 2.983563 3.653086 3.406592 3.689275 15 H 2.982646 2.350335 3.606798 2.674475 2.441991 16 N 2.133018 2.132688 2.126937 1.511699 2.132158 17 O 3.976803 3.927477 4.476859 2.790050 3.162569 18 H 4.409810 4.629778 5.161211 3.711669 4.118083 11 12 13 14 15 11 H 0.000000 12 H 1.790976 0.000000 13 C 2.673520 3.431041 0.000000 14 H 3.664247 4.227402 1.095040 0.000000 15 H 3.008339 3.666815 1.096551 1.796047 0.000000 16 N 2.127394 2.128884 1.542172 2.123959 2.114074 17 O 2.404759 3.776156 1.375229 2.081529 2.058901 18 H 3.294842 4.652398 1.952217 2.196412 2.687083 16 17 18 16 N 0.000000 17 O 2.364915 0.000000 18 H 3.087089 0.965911 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): 4.5572514 2.7078359 2.7012490 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 285.4085945818 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= 0.018145 0.010376 0.000470 Rot= 0.999996 -0.000561 0.000622 -0.002854 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393991020 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655237 -0.000002622 0.000525509 2 1 0.000574760 -0.000132078 0.000134127 3 1 0.000451702 0.000323157 -0.000193204 4 1 0.000376140 0.000054239 -0.000332791 5 6 0.000047984 0.001076378 0.001057954 6 1 -0.000292527 -0.000608300 -0.000469473 7 1 -0.000011380 -0.000469539 -0.000704751 8 1 -0.000421916 -0.000138703 -0.000703325 9 6 0.000631625 0.000540630 -0.000236655 10 1 -0.000027196 -0.000324942 0.000540447 11 1 -0.000377388 -0.000276049 0.000244730 12 1 -0.000426320 0.000004666 0.000474738 13 6 -0.000506300 0.002080302 0.003127970 14 1 0.000697570 -0.000178046 -0.000166917 15 1 -0.000675065 -0.000047149 -0.000697347 16 7 0.000400688 -0.000225893 -0.000002789 17 8 0.001131352 -0.002202635 -0.003440870 18 1 -0.000918492 0.000526586 0.000842646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440870 RMS 0.000900012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002866823 RMS 0.000557061 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= -1.52D-04 DEPred=-1.44D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 8.9660D-01 6.3012D-01 Trust test= 1.05D+00 RLast= 2.10D-01 DXMaxT set to 6.30D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00212 0.00230 0.00235 0.00269 0.00534 Eigenvalues --- 0.04632 0.04891 0.04987 0.05697 0.05770 Eigenvalues --- 0.05786 0.05830 0.05843 0.05853 0.06023 Eigenvalues --- 0.06581 0.10823 0.13486 0.14461 0.14513 Eigenvalues --- 0.15934 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16137 0.16194 0.21256 Eigenvalues --- 0.23979 0.27513 0.28520 0.28669 0.31789 Eigenvalues --- 0.32038 0.34626 0.37209 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37401 Eigenvalues --- 0.37532 0.54200 0.56053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.10889119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02781 0.31573 -0.34354 Iteration 1 RMS(Cart)= 0.02469557 RMS(Int)= 0.00125821 Iteration 2 RMS(Cart)= 0.00122811 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00001558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06186 -0.00002 -0.00031 0.00030 -0.00001 2.06185 R2 2.05927 0.00016 -0.00042 0.00033 -0.00009 2.05918 R3 2.05640 0.00012 -0.00007 0.00031 0.00023 2.05663 R4 2.84796 -0.00075 -0.00046 -0.00618 -0.00664 2.84131 R5 2.06143 0.00000 -0.00029 0.00020 -0.00009 2.06134 R6 2.06111 0.00000 -0.00036 0.00020 -0.00016 2.06095 R7 2.06029 0.00001 -0.00023 0.00057 0.00034 2.06063 R8 2.84291 -0.00097 -0.00009 -0.00718 -0.00726 2.83564 R9 2.06115 -0.00002 -0.00030 0.00018 -0.00012 2.06103 R10 2.05636 0.00006 -0.00041 0.00007 -0.00034 2.05602 R11 2.05943 0.00015 -0.00043 0.00021 -0.00022 2.05921 R12 2.85670 -0.00093 0.00030 -0.00469 -0.00439 2.85231 R13 2.06933 -0.00031 0.00065 -0.00032 0.00033 2.06966 R14 2.07218 -0.00071 0.00079 -0.00124 -0.00045 2.07173 R15 2.91428 -0.00026 0.00434 0.01870 0.02305 2.93733 R16 2.59881 0.00287 -0.00419 -0.00838 -0.01257 2.58624 R17 1.82531 0.00009 -0.00035 -0.00063 -0.00098 1.82433 A1 1.91315 0.00065 -0.00154 -0.00097 -0.00254 1.91062 A2 1.92437 0.00058 -0.00115 0.00123 0.00007 1.92444 A3 1.90399 -0.00064 0.00154 0.00095 0.00248 1.90646 A4 1.92575 0.00039 -0.00160 -0.00267 -0.00427 1.92147 A5 1.90127 -0.00060 0.00223 0.00114 0.00335 1.90463 A6 1.89493 -0.00043 0.00068 0.00038 0.00105 1.89598 A7 1.91832 0.00081 -0.00147 0.00030 -0.00119 1.91713 A8 1.90987 0.00087 -0.00194 -0.00038 -0.00233 1.90755 A9 1.91144 -0.00083 0.00180 -0.00014 0.00164 1.91309 A10 1.90925 0.00088 -0.00193 -0.00056 -0.00250 1.90675 A11 1.91116 -0.00090 0.00188 -0.00065 0.00122 1.91238 A12 1.90370 -0.00084 0.00175 0.00144 0.00317 1.90687 A13 1.91802 0.00062 -0.00142 0.00049 -0.00093 1.91709 A14 1.91703 0.00067 -0.00145 -0.00034 -0.00180 1.91523 A15 1.90164 -0.00067 0.00124 -0.00006 0.00118 1.90282 A16 1.93092 0.00050 -0.00082 0.00011 -0.00072 1.93020 A17 1.89769 -0.00048 0.00112 -0.00061 0.00050 1.89819 A18 1.89809 -0.00068 0.00147 0.00039 0.00185 1.89994 A19 1.92114 0.00007 0.00091 0.00003 0.00086 1.92199 A20 1.85092 -0.00017 -0.00219 -0.00530 -0.00753 1.84340 A21 1.99599 -0.00036 0.00030 0.00583 0.00612 2.00212 A22 1.83665 -0.00012 -0.00051 -0.00834 -0.00886 1.82779 A23 1.96035 -0.00078 0.00231 -0.00519 -0.00286 1.95748 A24 1.88806 0.00146 -0.00118 0.01207 0.01090 1.89896 A25 1.92474 -0.00016 0.00189 0.00067 0.00255 1.92729 A26 1.91149 0.00008 0.00000 0.00072 0.00067 1.91216 A27 1.91440 0.00001 -0.00208 -0.00009 -0.00218 1.91222 A28 1.92115 -0.00019 0.00153 0.00028 0.00180 1.92295 A29 1.89309 0.00010 -0.00015 -0.00077 -0.00091 1.89218 A30 1.89869 0.00016 -0.00119 -0.00085 -0.00204 1.89665 A31 1.95140 -0.00137 0.00283 0.00542 0.00825 1.95965 D1 -0.99724 -0.00013 0.00329 -0.00395 -0.00066 -0.99789 D2 -3.11397 0.00016 0.00022 -0.00519 -0.00497 -3.11895 D3 1.08661 -0.00009 0.00298 -0.00454 -0.00156 1.08505 D4 1.09059 -0.00006 0.00361 -0.00389 -0.00027 1.09032 D5 -1.02615 0.00023 0.00055 -0.00513 -0.00458 -1.03073 D6 -3.10875 -0.00003 0.00331 -0.00448 -0.00117 -3.10992 D7 -3.09488 -0.00020 0.00338 -0.00622 -0.00284 -3.09772 D8 1.07156 0.00009 0.00031 -0.00747 -0.00715 1.06441 D9 -1.01104 -0.00016 0.00307 -0.00681 -0.00374 -1.01478 D10 1.01442 0.00010 0.00001 -0.00292 -0.00292 1.01150 D11 3.12539 -0.00002 0.00215 -0.00140 0.00076 3.12615 D12 -1.08232 0.00012 0.00151 -0.00273 -0.00122 -1.08354 D13 3.11906 0.00002 0.00045 -0.00304 -0.00260 3.11647 D14 -1.05315 -0.00010 0.00259 -0.00152 0.00108 -1.05207 D15 1.02233 0.00004 0.00195 -0.00285 -0.00090 1.02143 D16 -1.07532 0.00005 0.00026 -0.00324 -0.00299 -1.07831 D17 1.03566 -0.00007 0.00240 -0.00173 0.00068 1.03634 D18 3.11113 0.00007 0.00176 -0.00305 -0.00130 3.10984 D19 3.10893 -0.00014 0.00321 -0.00463 -0.00142 3.10751 D20 0.99003 0.00013 -0.00008 -0.00610 -0.00618 0.98385 D21 -1.08201 0.00002 -0.00008 -0.00482 -0.00490 -1.08691 D22 -1.08405 -0.00007 0.00287 -0.00442 -0.00156 -1.08560 D23 3.08024 0.00019 -0.00041 -0.00590 -0.00631 3.07392 D24 1.00820 0.00009 -0.00042 -0.00462 -0.00504 1.00316 D25 1.01968 -0.00016 0.00339 -0.00441 -0.00102 1.01865 D26 -1.09922 0.00011 0.00011 -0.00589 -0.00578 -1.10500 D27 3.11193 0.00000 0.00010 -0.00461 -0.00451 3.10742 D28 -1.06066 -0.00011 -0.01598 -0.01581 -0.03175 -1.09241 D29 1.04251 -0.00023 -0.01501 -0.01552 -0.03050 1.01201 D30 3.13209 -0.00031 -0.01394 -0.01611 -0.03004 3.10205 D31 -3.09651 -0.00005 -0.01575 -0.00964 -0.02542 -3.12193 D32 -0.99335 -0.00018 -0.01479 -0.00935 -0.02417 -1.01752 D33 1.09623 -0.00026 -0.01372 -0.00995 -0.02371 1.07252 D34 1.08801 0.00018 -0.01757 -0.00520 -0.02276 1.06526 D35 -3.09201 0.00006 -0.01660 -0.00491 -0.02151 -3.11351 D36 -1.00243 -0.00002 -0.01554 -0.00551 -0.02105 -1.02347 D37 -0.20250 0.00112 0.01499 0.11752 0.13252 -0.06997 D38 2.00330 0.00023 0.01840 0.11799 0.13640 2.13970 D39 -2.26047 0.00055 0.01835 0.11232 0.13066 -2.12981 Item Value Threshold Converged? Maximum Force 0.002867 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.160076 0.001800 NO RMS Displacement 0.024325 0.001200 NO Predicted change in Energy=-1.343139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502203 0.809159 -0.005184 2 1 0 -2.859030 0.321613 0.903352 3 1 0 -2.874814 1.832599 -0.038501 4 1 0 -2.836845 0.260658 -0.883595 5 6 0 -0.492329 1.527755 1.232210 6 1 0 -0.872537 1.022999 2.121332 7 1 0 0.598186 1.514057 1.236571 8 1 0 -0.838844 2.561666 1.228950 9 6 0 -0.497618 1.533746 -1.236039 10 1 0 0.591743 1.576254 -1.204354 11 1 0 -0.819998 0.972476 -2.110560 12 1 0 -0.904798 2.544267 -1.257678 13 6 0 -0.455999 -0.624285 0.003932 14 1 0 -0.812986 -1.071324 0.937856 15 1 0 0.634542 -0.515193 0.030714 16 7 0 -0.998843 0.832211 0.002846 17 8 0 -0.883810 -1.255320 -1.132631 18 1 0 -1.395835 -2.050533 -0.939113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091084 0.000000 3 H 1.089669 1.780566 0.000000 4 H 1.088322 1.788124 1.785112 0.000000 5 C 2.467209 2.676603 2.717327 3.402782 0.000000 6 H 2.687678 2.433429 3.054414 3.670049 1.090814 7 H 3.413393 3.672234 3.713355 4.226766 1.090610 8 H 2.713141 3.033975 2.506620 3.708031 1.090438 9 C 2.461380 3.409183 2.678520 2.686439 2.468261 10 H 3.405723 4.233720 3.666325 3.686311 2.667285 11 H 2.699832 3.696612 3.042286 2.465724 3.404381 12 H 2.670401 3.664596 2.423597 3.014567 2.720839 13 C 2.498358 2.734636 3.448005 2.690586 2.478157 14 H 2.697962 2.475432 3.692855 3.031149 2.635276 15 H 3.405050 3.696862 4.222853 3.672660 2.624322 16 N 1.503558 2.128830 2.126441 2.119128 1.500558 17 O 2.855242 3.245526 3.833596 2.484864 3.673042 18 H 3.205326 3.341062 4.251728 2.724187 4.281952 6 7 8 9 10 6 H 0.000000 7 H 1.785208 0.000000 8 H 1.779038 1.778370 0.000000 9 C 3.416631 2.704621 2.692438 0.000000 10 H 3.675649 2.441726 2.989747 1.090650 0.000000 11 H 4.232520 3.675302 3.698406 1.087999 1.782910 12 H 3.705807 3.088944 2.487563 1.089686 1.783122 13 C 2.714854 2.683880 3.434752 2.489248 2.720311 14 H 2.406316 2.960546 3.644725 3.407590 3.684019 15 H 3.001334 2.360776 3.615756 2.661691 2.429274 16 N 2.130807 2.130140 2.126016 1.509375 2.130938 17 O 3.972297 3.934321 4.488704 2.817575 3.193777 18 H 4.368840 4.627745 5.126706 3.707023 4.144201 11 12 13 14 15 11 H 0.000000 12 H 1.790286 0.000000 13 C 2.674549 3.439883 0.000000 14 H 3.670150 4.230992 1.095215 0.000000 15 H 2.985615 3.659209 1.096312 1.796531 0.000000 16 N 2.125592 2.128121 1.554368 2.128904 2.117598 17 O 2.433822 3.801701 1.368577 2.079852 2.050988 18 H 3.292789 4.631931 1.951105 2.195808 2.724017 16 17 18 16 N 0.000000 17 O 2.379144 0.000000 18 H 3.058612 0.965393 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): 4.5586791 2.6999039 2.6923413 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 285.3080477952 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= 4.68D-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= 0.006660 -0.003808 0.005987 Rot= 0.999999 0.001065 0.000682 -0.000757 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394166948 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001815432 -0.000010240 0.000500700 2 1 0.000629357 -0.000260389 0.000213803 3 1 0.000585552 0.000535977 -0.000161365 4 1 0.000307877 0.000025868 -0.000312017 5 6 0.000507479 0.001870598 0.002314519 6 1 -0.000323873 -0.000702814 -0.000434921 7 1 0.000148232 -0.000583214 -0.000719946 8 1 -0.000475850 -0.000144788 -0.000872669 9 6 0.000960432 0.000722821 -0.000573346 10 1 0.000045703 -0.000348794 0.000573612 11 1 -0.000498976 -0.000469428 0.000000316 12 1 -0.000578937 0.000109732 0.000420474 13 6 -0.000587200 0.005167807 0.005867768 14 1 0.000674936 -0.000380414 -0.000560043 15 1 -0.000970542 -0.000476108 -0.001033423 16 7 0.001102562 -0.002575723 -0.000661019 17 8 0.001430571 -0.002819777 -0.005806155 18 1 -0.001141892 0.000338886 0.001243711 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867768 RMS 0.001607332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004839641 RMS 0.000773838 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 2 3 4 5 6 DE= -1.76D-04 DEPred=-1.34D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.0597D+00 7.4040D-01 Trust test= 1.31D+00 RLast= 2.47D-01 DXMaxT set to 7.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00230 0.00234 0.00238 0.00560 Eigenvalues --- 0.04606 0.04893 0.05010 0.05677 0.05745 Eigenvalues --- 0.05756 0.05810 0.05820 0.05841 0.06022 Eigenvalues --- 0.06687 0.11357 0.13519 0.14463 0.14552 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16048 0.16147 0.16263 0.20483 Eigenvalues --- 0.27373 0.28333 0.28666 0.29982 0.31583 Eigenvalues --- 0.31914 0.34126 0.37153 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37237 0.37342 Eigenvalues --- 0.38620 0.55039 0.72760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.67619981D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09972 -0.97355 -0.28528 0.15911 Iteration 1 RMS(Cart)= 0.03071049 RMS(Int)= 0.01709060 Iteration 2 RMS(Cart)= 0.01515288 RMS(Int)= 0.00069093 Iteration 3 RMS(Cart)= 0.00066816 RMS(Int)= 0.00004423 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00004422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06185 0.00009 -0.00003 -0.00023 -0.00026 2.06159 R2 2.05918 0.00031 -0.00011 -0.00002 -0.00013 2.05905 R3 2.05663 0.00014 0.00016 0.00037 0.00052 2.05715 R4 2.84131 0.00029 -0.00763 0.00015 -0.00747 2.83384 R5 2.06134 0.00008 -0.00014 -0.00025 -0.00039 2.06095 R6 2.06095 0.00015 -0.00018 -0.00019 -0.00037 2.06058 R7 2.06063 0.00002 0.00038 -0.00027 0.00010 2.06073 R8 2.83564 0.00039 -0.00851 0.00219 -0.00633 2.82932 R9 2.06103 0.00005 -0.00017 -0.00041 -0.00058 2.06045 R10 2.05602 0.00039 -0.00032 0.00032 -0.00001 2.05601 R11 2.05921 0.00031 -0.00026 -0.00008 -0.00035 2.05886 R12 2.85231 -0.00036 -0.00525 0.00011 -0.00513 2.84717 R13 2.06966 -0.00054 0.00040 -0.00034 0.00005 2.06971 R14 2.07173 -0.00104 -0.00057 -0.00164 -0.00221 2.06952 R15 2.93733 -0.00192 0.02618 0.01117 0.03736 2.97469 R16 2.58624 0.00484 -0.01405 -0.00245 -0.01650 2.56973 R17 1.82433 0.00058 -0.00115 0.00040 -0.00075 1.82358 A1 1.91062 0.00082 -0.00276 -0.00068 -0.00344 1.90717 A2 1.92444 0.00056 0.00022 -0.00002 0.00018 1.92463 A3 1.90646 -0.00076 0.00261 0.00107 0.00366 1.91013 A4 1.92147 0.00047 -0.00463 -0.00365 -0.00828 1.91320 A5 1.90463 -0.00088 0.00343 0.00131 0.00474 1.90937 A6 1.89598 -0.00025 0.00126 0.00203 0.00328 1.89926 A7 1.91713 0.00084 -0.00115 -0.00101 -0.00215 1.91498 A8 1.90755 0.00101 -0.00240 -0.00031 -0.00272 1.90483 A9 1.91309 -0.00086 0.00163 0.00106 0.00269 1.91578 A10 1.90675 0.00103 -0.00263 -0.00045 -0.00308 1.90367 A11 1.91238 -0.00095 0.00110 0.00042 0.00152 1.91390 A12 1.90687 -0.00106 0.00343 0.00029 0.00372 1.91059 A13 1.91709 0.00066 -0.00083 -0.00066 -0.00149 1.91560 A14 1.91523 0.00073 -0.00188 -0.00023 -0.00211 1.91312 A15 1.90282 -0.00070 0.00123 0.00075 0.00197 1.90479 A16 1.93020 0.00049 -0.00079 -0.00115 -0.00194 1.92826 A17 1.89819 -0.00055 0.00022 0.00029 0.00051 1.89870 A18 1.89994 -0.00067 0.00213 0.00105 0.00318 1.90312 A19 1.92199 0.00009 0.00082 0.00302 0.00371 1.92571 A20 1.84340 0.00008 -0.00816 -0.00213 -0.01049 1.83291 A21 2.00212 -0.00041 0.00769 0.00224 0.00994 2.01206 A22 1.82779 0.00026 -0.01051 -0.00101 -0.01150 1.81629 A23 1.95748 -0.00130 -0.00410 -0.01049 -0.01445 1.94304 A24 1.89896 0.00148 0.01269 0.00881 0.02149 1.92045 A25 1.92729 -0.00030 0.00267 0.00203 0.00469 1.93197 A26 1.91216 0.00009 0.00076 0.00086 0.00158 1.91374 A27 1.91222 0.00021 -0.00192 -0.00205 -0.00397 1.90825 A28 1.92295 -0.00004 0.00191 0.00311 0.00500 1.92795 A29 1.89218 0.00010 -0.00104 -0.00049 -0.00152 1.89066 A30 1.89665 -0.00005 -0.00251 -0.00360 -0.00610 1.89055 A31 1.95965 -0.00208 0.00910 -0.00176 0.00734 1.96699 D1 -0.99789 -0.00010 -0.00224 -0.00299 -0.00523 -1.00312 D2 -3.11895 0.00009 -0.00684 -0.00875 -0.01559 -3.13453 D3 1.08505 -0.00004 -0.00308 -0.00363 -0.00671 1.07834 D4 1.09032 -0.00008 -0.00197 -0.00239 -0.00436 1.08596 D5 -1.03073 0.00011 -0.00657 -0.00814 -0.01472 -1.04545 D6 -3.10992 -0.00002 -0.00281 -0.00303 -0.00584 -3.11576 D7 -3.09772 -0.00018 -0.00480 -0.00483 -0.00963 -3.10736 D8 1.06441 0.00001 -0.00940 -0.01058 -0.01999 1.04442 D9 -1.01478 -0.00012 -0.00564 -0.00547 -0.01112 -1.02590 D10 1.01150 0.00014 -0.00541 -0.00604 -0.01146 1.00004 D11 3.12615 0.00002 -0.00146 -0.00159 -0.00304 3.12311 D12 -1.08354 0.00000 -0.00402 -0.00444 -0.00846 -1.09200 D13 3.11647 0.00004 -0.00511 -0.00636 -0.01148 3.10499 D14 -1.05207 -0.00007 -0.00115 -0.00191 -0.00306 -1.05513 D15 1.02143 -0.00010 -0.00371 -0.00476 -0.00848 1.01295 D16 -1.07831 0.00008 -0.00556 -0.00648 -0.01205 -1.09036 D17 1.03634 -0.00004 -0.00160 -0.00203 -0.00363 1.03271 D18 3.10984 -0.00006 -0.00416 -0.00488 -0.00905 3.10079 D19 3.10751 -0.00021 -0.00374 -0.00722 -0.01096 3.09655 D20 0.98385 0.00014 -0.00879 -0.01232 -0.02111 0.96273 D21 -1.08691 0.00008 -0.00714 -0.01137 -0.01850 -1.10541 D22 -1.08560 -0.00015 -0.00390 -0.00741 -0.01130 -1.09691 D23 3.07392 0.00020 -0.00895 -0.01250 -0.02146 3.05247 D24 1.00316 0.00014 -0.00729 -0.01155 -0.01884 0.98432 D25 1.01865 -0.00028 -0.00345 -0.00801 -0.01146 1.00720 D26 -1.10500 0.00007 -0.00850 -0.01310 -0.02161 -1.12662 D27 3.10742 0.00000 -0.00685 -0.01215 -0.01900 3.08842 D28 -1.09241 0.00011 -0.02315 -0.00582 -0.02889 -1.12130 D29 1.01201 -0.00007 -0.02167 -0.00487 -0.02648 0.98553 D30 3.10205 -0.00009 -0.02143 -0.00349 -0.02485 3.07720 D31 -3.12193 -0.00014 -0.01575 -0.00785 -0.02368 3.13757 D32 -1.01752 -0.00032 -0.01428 -0.00691 -0.02127 -1.03878 D33 1.07252 -0.00035 -0.01403 -0.00553 -0.01964 1.05288 D34 1.06526 0.00049 -0.01165 0.00055 -0.01109 1.05417 D35 -3.11351 0.00031 -0.01018 0.00150 -0.00868 -3.12219 D36 -1.02347 0.00029 -0.00993 0.00288 -0.00705 -1.03052 D37 -0.06997 0.00140 0.15126 0.14047 0.29189 0.22192 D38 2.13970 0.00004 0.15537 0.13738 0.29276 2.43245 D39 -2.12981 0.00052 0.14801 0.13557 0.28341 -1.84640 Item Value Threshold Converged? Maximum Force 0.004840 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.269955 0.001800 NO RMS Displacement 0.042952 0.001200 NO Predicted change in Energy=-1.920423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493753 0.792420 -0.010925 2 1 0 -2.851967 0.292608 0.890204 3 1 0 -2.883780 1.809483 -0.037253 4 1 0 -2.821427 0.252251 -0.897431 5 6 0 -0.496766 1.528202 1.233233 6 1 0 -0.880048 1.025040 2.121688 7 1 0 0.593517 1.516139 1.245099 8 1 0 -0.841675 2.562711 1.231446 9 6 0 -0.495231 1.532353 -1.234343 10 1 0 0.592313 1.598648 -1.193093 11 1 0 -0.795709 0.956213 -2.106988 12 1 0 -0.921468 2.534244 -1.273760 13 6 0 -0.432594 -0.636297 0.003383 14 1 0 -0.769744 -1.069262 0.951237 15 1 0 0.654691 -0.505508 0.010125 16 7 0 -0.994798 0.834021 0.003714 17 8 0 -0.844891 -1.292437 -1.114055 18 1 0 -1.538689 -1.938024 -0.932174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090946 0.000000 3 H 1.089601 1.778229 0.000000 4 H 1.088598 1.788352 1.780103 0.000000 5 C 2.465210 2.681666 2.718655 3.401739 0.000000 6 H 2.684436 2.437514 3.048166 3.671681 1.090610 7 H 3.410660 3.673464 3.717804 4.224889 1.090414 8 H 2.721540 3.051407 2.519353 3.713457 1.090492 9 C 2.457304 3.406593 2.686073 2.676445 2.467579 10 H 3.401665 4.231895 3.669283 3.681551 2.660472 11 H 2.702528 3.694824 3.061357 2.462138 3.402001 12 H 2.664729 3.665310 2.429999 2.993152 2.734503 13 C 2.507950 2.739103 3.462918 2.703240 2.490322 14 H 2.713636 2.488788 3.705864 3.061596 2.626949 15 H 3.405549 3.702456 4.228735 3.671683 2.637768 16 N 1.499604 2.127926 2.126372 2.118276 1.497210 17 O 2.877893 3.249274 3.865033 2.517873 3.686049 18 H 3.035815 3.165673 4.080926 2.538489 4.217738 6 7 8 9 10 6 H 0.000000 7 H 1.783530 0.000000 8 H 1.777198 1.776310 0.000000 9 C 3.415903 2.708000 2.694768 0.000000 10 H 3.672144 2.439588 2.977269 1.090343 0.000000 11 H 4.230077 3.671505 3.705143 1.087996 1.781722 12 H 3.715976 3.110686 2.506639 1.089503 1.781398 13 C 2.729006 2.688446 3.450961 2.497785 2.734404 14 H 2.401713 2.937539 3.643476 3.408888 3.683897 15 H 3.026004 2.369801 3.625562 2.650264 2.424685 16 N 2.129664 2.128160 2.125827 1.506658 2.129770 17 O 3.980198 3.939889 4.512599 2.848890 3.229578 18 H 4.305768 4.606307 5.042192 3.636431 4.137306 11 12 13 14 15 11 H 0.000000 12 H 1.788929 0.000000 13 C 2.668633 3.452886 0.000000 14 H 3.668236 4.237793 1.095243 0.000000 15 H 2.953380 3.656875 1.095144 1.797923 0.000000 16 N 2.123588 2.127927 1.574137 2.137975 2.124898 17 O 2.458610 3.830778 1.359844 2.078674 2.032680 18 H 3.210734 4.527563 1.947616 2.212072 2.784053 16 17 18 16 N 0.000000 17 O 2.407012 0.000000 18 H 2.975893 0.964997 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): 4.5525633 2.6840133 2.6740867 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 284.9844986230 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= 0.020694 -0.002684 0.013094 Rot= 0.999993 0.001952 0.001415 -0.002881 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394349095 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002650672 0.000257060 0.000624649 2 1 0.000688394 -0.000430431 0.000467414 3 1 0.000663354 0.000828746 -0.000123294 4 1 0.000289313 0.000032082 -0.000480908 5 6 0.000616751 0.002626854 0.003141209 6 1 -0.000465758 -0.000974042 -0.000378521 7 1 0.000386322 -0.000721227 -0.000878279 8 1 -0.000635843 -0.000015275 -0.001048316 9 6 0.000965158 0.001318538 -0.000840033 10 1 0.000275793 -0.000400031 0.000660652 11 1 -0.000531703 -0.000649716 -0.000086361 12 1 -0.000711728 0.000341906 0.000479514 13 6 -0.000846643 0.008997661 0.008229295 14 1 0.000395518 -0.000641611 -0.000811347 15 1 -0.001317025 -0.001268781 -0.001397009 16 7 0.002436502 -0.005569322 -0.001609927 17 8 0.001555387 -0.003308070 -0.007674145 18 1 -0.001113120 -0.000424341 0.001725406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008997661 RMS 0.002391917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006548792 RMS 0.001092183 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.82D-04 DEPred=-1.92D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 1.2452D+00 1.5382D+00 Trust test= 9.48D-01 RLast= 5.13D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00230 0.00234 0.00267 0.00565 Eigenvalues --- 0.04544 0.04910 0.05071 0.05645 0.05702 Eigenvalues --- 0.05715 0.05781 0.05786 0.05823 0.05955 Eigenvalues --- 0.06719 0.11453 0.13597 0.14450 0.14558 Eigenvalues --- 0.15978 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16047 0.16136 0.16265 0.19321 Eigenvalues --- 0.27360 0.28378 0.28657 0.29999 0.31534 Eigenvalues --- 0.31891 0.33426 0.37147 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37237 0.37340 Eigenvalues --- 0.38552 0.54349 0.62136 RFO step: Lambda=-2.29997336D-04 EMin= 1.79902228D-03 Quartic linear search produced a step of -0.18725. Iteration 1 RMS(Cart)= 0.00867374 RMS(Int)= 0.00008256 Iteration 2 RMS(Cart)= 0.00007787 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06159 0.00036 0.00005 -0.00010 -0.00005 2.06154 R2 2.05905 0.00054 0.00002 0.00016 0.00018 2.05923 R3 2.05715 0.00029 -0.00010 0.00023 0.00014 2.05729 R4 2.83384 0.00099 0.00140 0.00104 0.00244 2.83628 R5 2.06095 0.00030 0.00007 -0.00017 -0.00010 2.06085 R6 2.06058 0.00038 0.00007 -0.00010 -0.00003 2.06055 R7 2.06073 0.00019 -0.00002 -0.00023 -0.00025 2.06048 R8 2.82932 0.00108 0.00118 0.00142 0.00260 2.83192 R9 2.06045 0.00028 0.00011 -0.00023 -0.00012 2.06033 R10 2.05601 0.00056 0.00000 0.00031 0.00031 2.05632 R11 2.05886 0.00057 0.00006 0.00019 0.00026 2.05912 R12 2.84717 0.00011 0.00096 -0.00018 0.00078 2.84795 R13 2.06971 -0.00057 -0.00001 0.00016 0.00015 2.06986 R14 2.06952 -0.00147 0.00041 -0.00199 -0.00157 2.06795 R15 2.97469 -0.00360 -0.00700 -0.00352 -0.01052 2.96417 R16 2.56973 0.00655 0.00309 0.00562 0.00871 2.57845 R17 1.82358 0.00141 0.00014 0.00106 0.00120 1.82478 A1 1.90717 0.00100 0.00064 0.00281 0.00345 1.91062 A2 1.92463 0.00066 -0.00003 0.00252 0.00249 1.92712 A3 1.91013 -0.00092 -0.00069 -0.00221 -0.00289 1.90723 A4 1.91320 0.00056 0.00155 -0.00011 0.00144 1.91464 A5 1.90937 -0.00111 -0.00089 -0.00253 -0.00343 1.90594 A6 1.89926 -0.00021 -0.00061 -0.00055 -0.00117 1.89810 A7 1.91498 0.00104 0.00040 0.00261 0.00300 1.91798 A8 1.90483 0.00123 0.00051 0.00399 0.00449 1.90932 A9 1.91578 -0.00109 -0.00050 -0.00334 -0.00386 1.91192 A10 1.90367 0.00125 0.00058 0.00405 0.00462 1.90829 A11 1.91390 -0.00116 -0.00028 -0.00355 -0.00384 1.91005 A12 1.91059 -0.00126 -0.00070 -0.00368 -0.00439 1.90620 A13 1.91560 0.00073 0.00028 0.00202 0.00230 1.91789 A14 1.91312 0.00083 0.00039 0.00263 0.00302 1.91614 A15 1.90479 -0.00083 -0.00037 -0.00229 -0.00266 1.90213 A16 1.92826 0.00059 0.00036 0.00131 0.00167 1.92992 A17 1.89870 -0.00063 -0.00010 -0.00231 -0.00241 1.89630 A18 1.90312 -0.00073 -0.00059 -0.00148 -0.00208 1.90104 A19 1.92571 0.00020 -0.00070 0.00164 0.00091 1.92661 A20 1.83291 0.00024 0.00196 0.00371 0.00570 1.83860 A21 2.01206 -0.00093 -0.00186 -0.00100 -0.00287 2.00919 A22 1.81629 0.00053 0.00215 0.00320 0.00534 1.82163 A23 1.94304 -0.00200 0.00270 -0.01090 -0.00822 1.93482 A24 1.92045 0.00232 -0.00402 0.00484 0.00082 1.92127 A25 1.93197 -0.00049 -0.00088 -0.00308 -0.00396 1.92802 A26 1.91374 0.00007 -0.00030 0.00036 0.00005 1.91380 A27 1.90825 0.00042 0.00074 0.00176 0.00250 1.91075 A28 1.92795 -0.00008 -0.00094 -0.00104 -0.00197 1.92598 A29 1.89066 0.00000 0.00028 -0.00007 0.00022 1.89088 A30 1.89055 0.00011 0.00114 0.00222 0.00336 1.89391 A31 1.96699 -0.00281 -0.00137 -0.01069 -0.01206 1.95493 D1 -1.00312 -0.00014 0.00098 -0.01715 -0.01617 -1.01929 D2 -3.13453 0.00025 0.00292 -0.01406 -0.01114 3.13752 D3 1.07834 -0.00018 0.00126 -0.01802 -0.01676 1.06158 D4 1.08596 -0.00016 0.00082 -0.01659 -0.01578 1.07019 D5 -1.04545 0.00023 0.00276 -0.01350 -0.01075 -1.05620 D6 -3.11576 -0.00020 0.00109 -0.01746 -0.01637 -3.13213 D7 -3.10736 -0.00026 0.00180 -0.01856 -0.01675 -3.12411 D8 1.04442 0.00012 0.00374 -0.01547 -0.01172 1.03269 D9 -1.02590 -0.00030 0.00208 -0.01943 -0.01734 -1.04324 D10 1.00004 0.00025 0.00215 0.00309 0.00523 1.00527 D11 3.12311 -0.00006 0.00057 0.00077 0.00134 3.12445 D12 -1.09200 0.00003 0.00158 0.00282 0.00440 -1.08759 D13 3.10499 0.00012 0.00215 0.00197 0.00412 3.10911 D14 -1.05513 -0.00019 0.00057 -0.00035 0.00023 -1.05490 D15 1.01295 -0.00010 0.00159 0.00170 0.00329 1.01624 D16 -1.09036 0.00018 0.00226 0.00251 0.00477 -1.08559 D17 1.03271 -0.00013 0.00068 0.00020 0.00088 1.03359 D18 3.10079 -0.00004 0.00169 0.00225 0.00394 3.10473 D19 3.09655 -0.00040 0.00205 -0.00600 -0.00395 3.09259 D20 0.96273 0.00023 0.00395 -0.00170 0.00226 0.96499 D21 -1.10541 0.00021 0.00346 -0.00235 0.00111 -1.10430 D22 -1.09691 -0.00038 0.00212 -0.00627 -0.00415 -1.10106 D23 3.05247 0.00025 0.00402 -0.00196 0.00205 3.05452 D24 0.98432 0.00024 0.00353 -0.00262 0.00091 0.98523 D25 1.00720 -0.00047 0.00215 -0.00695 -0.00481 1.00239 D26 -1.12662 0.00016 0.00405 -0.00265 0.00140 -1.12522 D27 3.08842 0.00014 0.00356 -0.00330 0.00025 3.08868 D28 -1.12130 0.00033 0.00541 -0.01013 -0.00473 -1.12602 D29 0.98553 -0.00002 0.00496 -0.01287 -0.00792 0.97762 D30 3.07720 -0.00006 0.00465 -0.01289 -0.00824 3.06896 D31 3.13757 -0.00021 0.00443 -0.01482 -0.01038 3.12719 D32 -1.03878 -0.00056 0.00398 -0.01756 -0.01358 -1.05236 D33 1.05288 -0.00059 0.00368 -0.01757 -0.01390 1.03899 D34 1.05417 0.00069 0.00208 -0.00621 -0.00413 1.05004 D35 -3.12219 0.00035 0.00162 -0.00895 -0.00732 -3.12951 D36 -1.03052 0.00031 0.00132 -0.00896 -0.00764 -1.03816 D37 0.22192 0.00133 -0.05466 0.04204 -0.01265 0.20927 D38 2.43245 -0.00093 -0.05482 0.03390 -0.02091 2.41154 D39 -1.84640 -0.00006 -0.05307 0.03435 -0.01869 -1.86510 Item Value Threshold Converged? Maximum Force 0.006549 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.038323 0.001800 NO RMS Displacement 0.008669 0.001200 NO Predicted change in Energy=-1.294276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494335 0.794724 -0.012453 2 1 0 -2.850062 0.282047 0.882379 3 1 0 -2.878387 1.814440 -0.023716 4 1 0 -2.822907 0.268908 -0.907305 5 6 0 -0.498734 1.528399 1.232826 6 1 0 -0.882741 1.020677 2.118302 7 1 0 0.591564 1.517161 1.242282 8 1 0 -0.849120 2.560909 1.226938 9 6 0 -0.493064 1.534237 -1.234517 10 1 0 0.594296 1.599740 -1.189104 11 1 0 -0.793047 0.958064 -2.107513 12 1 0 -0.921719 2.535367 -1.270614 13 6 0 -0.433979 -0.632783 0.003792 14 1 0 -0.763835 -1.067673 0.953422 15 1 0 0.653190 -0.508057 -0.001156 16 7 0 -0.993979 0.832418 0.001525 17 8 0 -0.851980 -1.295803 -1.113087 18 1 0 -1.533180 -1.949971 -0.911895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090918 0.000000 3 H 1.089698 1.780460 0.000000 4 H 1.088670 1.789937 1.781145 0.000000 5 C 2.464026 2.684204 2.706190 3.401215 0.000000 6 H 2.681120 2.437916 3.033299 3.672016 1.090556 7 H 3.408672 3.674211 3.705628 4.223443 1.090396 8 H 2.713343 3.052163 2.497854 3.701904 1.090359 9 C 2.458741 3.406562 2.689669 2.671385 2.467356 10 H 3.401795 4.229771 3.669299 3.678017 2.658111 11 H 2.703765 3.691580 3.069892 2.456781 3.401436 12 H 2.661941 3.664878 2.429617 2.980495 2.731320 13 C 2.506613 2.728788 3.459015 2.711111 2.487052 14 H 2.719571 2.485786 3.705766 3.080346 2.624488 15 H 3.406506 3.698334 4.226882 3.675328 2.645145 16 N 1.500895 2.126936 2.125088 2.118607 1.498586 17 O 2.877331 3.234784 3.868678 2.524921 3.688388 18 H 3.044038 3.152063 4.095026 2.566485 4.215325 6 7 8 9 10 6 H 0.000000 7 H 1.785352 0.000000 8 H 1.779881 1.779105 0.000000 9 C 3.414233 2.703931 2.690649 0.000000 10 H 3.668227 2.432790 2.973980 1.090278 0.000000 11 H 4.227231 3.667542 3.700111 1.088158 1.783240 12 H 3.712217 3.105062 2.498737 1.089638 1.783352 13 C 2.721483 2.684745 3.445010 2.496573 2.732126 14 H 2.394220 2.932902 3.639875 3.410327 3.681037 15 H 3.031207 2.377277 3.630937 2.646893 2.420227 16 N 2.128042 2.126569 2.123748 1.507072 2.128145 17 O 3.976041 3.942632 4.511092 2.855292 3.237540 18 H 4.293008 4.601741 5.038907 3.650429 4.147705 11 12 13 14 15 11 H 0.000000 12 H 1.790208 0.000000 13 C 2.667833 3.449518 0.000000 14 H 3.670666 4.237117 1.095323 0.000000 15 H 2.945820 3.654353 1.094311 1.797873 0.000000 16 N 2.122311 2.126874 1.568572 2.137620 2.123686 17 O 2.464199 3.835042 1.364455 2.080930 2.030387 18 H 3.230166 4.541016 1.944662 2.202215 2.772864 16 17 18 16 N 0.000000 17 O 2.406625 0.000000 18 H 2.977711 0.965634 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): 4.5543056 2.6824340 2.6741124 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 284.9635728647 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= -0.002878 -0.001443 -0.000060 Rot= 1.000000 0.000179 0.000047 0.000488 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394546911 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001809097 0.000108161 0.000150733 2 1 0.000326448 -0.000275211 0.000350460 3 1 0.000425526 0.000596149 -0.000008554 4 1 0.000147167 -0.000113529 -0.000230588 5 6 0.000500284 0.001741847 0.002095295 6 1 -0.000271101 -0.000540835 -0.000098003 7 1 0.000329856 -0.000412587 -0.000420068 8 1 -0.000325484 0.000041451 -0.000568467 9 6 0.000618654 0.000645086 -0.000541402 10 1 0.000263136 -0.000183120 0.000347149 11 1 -0.000346924 -0.000421320 -0.000204236 12 1 -0.000471110 0.000263203 0.000267234 13 6 -0.000436516 0.006831024 0.005321761 14 1 0.000324172 -0.000299782 -0.000887627 15 1 -0.000776434 -0.000594719 -0.000631156 16 7 0.001728325 -0.004596261 -0.000925693 17 8 0.000674872 -0.002627771 -0.004674823 18 1 -0.000901773 -0.000161784 0.000657984 ------------------------------------------------------------------- Cartesian Forces: Max 0.006831024 RMS 0.001656410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004705972 RMS 0.000754135 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 Update second derivatives using D2CorX and points 6 7 8 DE= -1.98D-04 DEPred=-1.29D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 2.0942D+00 2.0383D-01 Trust test= 1.53D+00 RLast= 6.79D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00230 0.00239 0.00270 0.00602 Eigenvalues --- 0.04465 0.04887 0.04977 0.05684 0.05741 Eigenvalues --- 0.05757 0.05810 0.05829 0.05847 0.05953 Eigenvalues --- 0.06636 0.09606 0.13644 0.14397 0.14573 Eigenvalues --- 0.15019 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16042 0.16134 0.16166 0.16587 Eigenvalues --- 0.24788 0.27785 0.28551 0.29067 0.31568 Eigenvalues --- 0.31971 0.32425 0.37175 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37243 0.37326 Eigenvalues --- 0.37539 0.45069 0.55522 RFO step: Lambda=-2.10893081D-04 EMin= 1.57599245D-03 Quartic linear search produced a step of 1.22617. Iteration 1 RMS(Cart)= 0.01533812 RMS(Int)= 0.00074883 Iteration 2 RMS(Cart)= 0.00076979 RMS(Int)= 0.00003532 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00003529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06154 0.00031 -0.00007 0.00041 0.00035 2.06188 R2 2.05923 0.00041 0.00023 0.00057 0.00080 2.06003 R3 2.05729 0.00020 0.00017 0.00058 0.00074 2.05803 R4 2.83628 0.00090 0.00299 0.00241 0.00540 2.84168 R5 2.06085 0.00027 -0.00013 0.00023 0.00011 2.06096 R6 2.06055 0.00033 -0.00004 0.00031 0.00027 2.06082 R7 2.06048 0.00015 -0.00031 -0.00006 -0.00037 2.06011 R8 2.83192 0.00129 0.00319 0.00588 0.00907 2.84099 R9 2.06033 0.00027 -0.00015 0.00024 0.00009 2.06042 R10 2.05632 0.00048 0.00038 0.00092 0.00130 2.05762 R11 2.05912 0.00042 0.00031 0.00052 0.00083 2.05995 R12 2.84795 0.00027 0.00096 0.00104 0.00200 2.84996 R13 2.06986 -0.00075 0.00018 -0.00262 -0.00244 2.06742 R14 2.06795 -0.00083 -0.00193 -0.00210 -0.00403 2.06392 R15 2.96417 -0.00334 -0.01289 -0.00663 -0.01953 2.94465 R16 2.57845 0.00471 0.01068 0.00779 0.01848 2.59693 R17 1.82478 0.00088 0.00147 0.00136 0.00284 1.82762 A1 1.91062 0.00057 0.00423 0.00112 0.00533 1.91595 A2 1.92712 0.00032 0.00305 0.00136 0.00441 1.93152 A3 1.90723 -0.00048 -0.00355 -0.00094 -0.00450 1.90273 A4 1.91464 0.00042 0.00177 0.00018 0.00193 1.91657 A5 1.90594 -0.00076 -0.00420 -0.00262 -0.00684 1.89910 A6 1.89810 -0.00009 -0.00143 0.00085 -0.00059 1.89751 A7 1.91798 0.00051 0.00368 0.00074 0.00438 1.92235 A8 1.90932 0.00064 0.00551 0.00224 0.00772 1.91704 A9 1.91192 -0.00054 -0.00473 -0.00148 -0.00624 1.90568 A10 1.90829 0.00066 0.00567 0.00228 0.00791 1.91621 A11 1.91005 -0.00059 -0.00471 -0.00195 -0.00670 1.90335 A12 1.90620 -0.00068 -0.00538 -0.00183 -0.00725 1.89895 A13 1.91789 0.00038 0.00282 0.00133 0.00414 1.92203 A14 1.91614 0.00046 0.00371 0.00151 0.00521 1.92135 A15 1.90213 -0.00040 -0.00326 -0.00039 -0.00366 1.89847 A16 1.92992 0.00031 0.00205 0.00013 0.00216 1.93208 A17 1.89630 -0.00031 -0.00295 -0.00089 -0.00386 1.89244 A18 1.90104 -0.00047 -0.00255 -0.00175 -0.00430 1.89674 A19 1.92661 0.00009 0.00112 0.00188 0.00280 1.92942 A20 1.83860 0.00014 0.00699 0.00003 0.00699 1.84559 A21 2.00919 -0.00060 -0.00352 -0.00341 -0.00704 2.00215 A22 1.82163 0.00026 0.00654 0.00160 0.00817 1.82980 A23 1.93482 -0.00102 -0.01008 -0.00896 -0.01911 1.91571 A24 1.92127 0.00131 0.00101 0.01012 0.01114 1.93241 A25 1.92802 -0.00029 -0.00485 -0.00125 -0.00611 1.92191 A26 1.91380 0.00004 0.00006 -0.00007 -0.00004 1.91375 A27 1.91075 0.00026 0.00306 0.00064 0.00370 1.91444 A28 1.92598 -0.00001 -0.00242 0.00029 -0.00215 1.92383 A29 1.89088 0.00006 0.00027 0.00124 0.00152 1.89240 A30 1.89391 -0.00005 0.00411 -0.00082 0.00329 1.89720 A31 1.95493 -0.00102 -0.01479 0.00041 -0.01438 1.94055 D1 -1.01929 -0.00006 -0.01983 0.00719 -0.01264 -1.03193 D2 3.13752 0.00012 -0.01366 0.00769 -0.00598 3.13154 D3 1.06158 -0.00001 -0.02055 0.00834 -0.01222 1.04936 D4 1.07019 -0.00011 -0.01934 0.00641 -0.01292 1.05726 D5 -1.05620 0.00007 -0.01318 0.00691 -0.00626 -1.06246 D6 -3.13213 -0.00006 -0.02007 0.00757 -0.01251 3.13855 D7 -3.12411 -0.00011 -0.02054 0.00558 -0.01495 -3.13906 D8 1.03269 0.00007 -0.01437 0.00609 -0.00828 1.02441 D9 -1.04324 -0.00006 -0.02127 0.00674 -0.01453 -1.05777 D10 1.00527 0.00014 0.00641 -0.01157 -0.00516 1.00011 D11 3.12445 -0.00002 0.00164 -0.01229 -0.01064 3.11381 D12 -1.08759 -0.00004 0.00540 -0.01237 -0.00698 -1.09457 D13 3.10911 0.00006 0.00505 -0.01279 -0.00774 3.10137 D14 -1.05490 -0.00009 0.00028 -0.01351 -0.01322 -1.06812 D15 1.01624 -0.00012 0.00404 -0.01359 -0.00955 1.00669 D16 -1.08559 0.00009 0.00585 -0.01229 -0.00645 -1.09205 D17 1.03359 -0.00006 0.00107 -0.01302 -0.01193 1.02165 D18 3.10473 -0.00009 0.00483 -0.01309 -0.00827 3.09646 D19 3.09259 -0.00023 -0.00485 -0.01091 -0.01575 3.07684 D20 0.96499 0.00012 0.00277 -0.00948 -0.00671 0.95828 D21 -1.10430 0.00008 0.00136 -0.01066 -0.00930 -1.11360 D22 -1.10106 -0.00019 -0.00509 -0.01005 -0.01515 -1.11621 D23 3.05452 0.00016 0.00252 -0.00863 -0.00611 3.04841 D24 0.98523 0.00013 0.00111 -0.00981 -0.00869 0.97653 D25 1.00239 -0.00027 -0.00590 -0.01147 -0.01736 0.98502 D26 -1.12522 0.00008 0.00172 -0.01004 -0.00832 -1.13354 D27 3.08868 0.00004 0.00031 -0.01122 -0.01091 3.07777 D28 -1.12602 0.00023 -0.00579 0.00779 0.00200 -1.12403 D29 0.97762 0.00006 -0.00971 0.00739 -0.00232 0.97530 D30 3.06896 0.00006 -0.01010 0.00798 -0.00212 3.06684 D31 3.12719 -0.00005 -0.01273 0.00498 -0.00777 3.11942 D32 -1.05236 -0.00021 -0.01665 0.00458 -0.01208 -1.06444 D33 1.03899 -0.00022 -0.01704 0.00517 -0.01189 1.02710 D34 1.05004 0.00036 -0.00506 0.00959 0.00455 1.05458 D35 -3.12951 0.00020 -0.00898 0.00920 0.00023 -3.12928 D36 -1.03816 0.00019 -0.00937 0.00979 0.00043 -1.03773 D37 0.20927 0.00090 -0.01551 0.12201 0.10638 0.31565 D38 2.41154 -0.00034 -0.02564 0.11411 0.08862 2.50016 D39 -1.86510 0.00016 -0.02292 0.11683 0.09388 -1.77121 Item Value Threshold Converged? Maximum Force 0.004706 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.082219 0.001800 NO RMS Displacement 0.015361 0.001200 NO Predicted change in Energy=-1.962911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493454 0.788855 -0.011259 2 1 0 -2.842996 0.267689 0.881328 3 1 0 -2.870615 1.811651 -0.012632 4 1 0 -2.823252 0.272629 -0.911706 5 6 0 -0.500073 1.530776 1.234749 6 1 0 -0.893552 1.024011 2.116680 7 1 0 0.590248 1.512091 1.246068 8 1 0 -0.851353 2.562571 1.213400 9 6 0 -0.491002 1.532006 -1.235550 10 1 0 0.595166 1.609693 -1.180667 11 1 0 -0.781196 0.946977 -2.106820 12 1 0 -0.935990 2.526399 -1.273503 13 6 0 -0.428764 -0.627149 0.006935 14 1 0 -0.753528 -1.066530 0.954765 15 1 0 0.656767 -0.507791 -0.008253 16 7 0 -0.990215 0.826411 0.000324 17 8 0 -0.836734 -1.311023 -1.113063 18 1 0 -1.571475 -1.906463 -0.910691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091102 0.000000 3 H 1.090121 1.784305 0.000000 4 H 1.089064 1.793150 1.783022 0.000000 5 C 2.465066 2.685067 2.693385 3.404022 0.000000 6 H 2.672659 2.428672 3.010502 3.668710 1.090613 7 H 3.407808 3.669977 3.694812 4.224244 1.090540 8 H 2.709678 3.056697 2.478801 3.694360 1.090162 9 C 2.461905 3.407571 2.690035 2.670261 2.470316 10 H 3.403067 4.227736 3.662886 3.680443 2.653302 11 H 2.710757 3.693437 3.082037 2.460291 3.403812 12 H 2.652925 3.658106 2.417320 2.961778 2.733609 13 C 2.503666 2.719157 3.451198 2.717918 2.483799 14 H 2.720844 2.480203 3.701599 3.092057 2.624620 15 H 3.406639 3.693381 4.221642 3.679105 2.653128 16 N 1.503753 2.126296 2.122916 2.120967 1.503388 17 O 2.892781 3.239601 3.885707 2.548481 3.701538 18 H 2.987266 3.091121 4.039634 2.513044 4.191113 6 7 8 9 10 6 H 0.000000 7 H 1.788253 0.000000 8 H 1.784617 1.784037 0.000000 9 C 3.414315 2.707014 2.681282 0.000000 10 H 3.664942 2.428702 2.954988 1.090326 0.000000 11 H 4.225696 3.666343 3.693092 1.088845 1.786428 12 H 3.708410 3.115520 2.488606 1.090079 1.787011 13 C 2.719078 2.673983 3.436344 2.491906 2.731720 14 H 2.395833 2.922307 3.639620 3.408635 3.679839 15 H 3.043887 2.378585 3.632353 2.642803 2.421175 16 N 2.127757 2.126005 2.122519 1.508132 2.126429 17 O 3.985831 3.946105 4.518559 2.866592 3.253535 18 H 4.267579 4.583794 5.000260 3.618843 4.138910 11 12 13 14 15 11 H 0.000000 12 H 1.792471 0.000000 13 C 2.658955 3.441172 0.000000 14 H 3.664461 4.231738 1.094034 0.000000 15 H 2.930541 3.652950 1.092179 1.796810 0.000000 16 N 2.120915 2.124978 1.558239 2.133121 2.119604 17 O 2.467631 3.842057 1.374234 2.083894 2.023940 18 H 3.193334 4.492854 1.945371 2.203282 2.781320 16 17 18 16 N 0.000000 17 O 2.414915 0.000000 18 H 2.938778 0.967134 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): 4.5534416 2.6744592 2.6678945 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 284.7727679577 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= 0.007694 -0.000833 0.003446 Rot= 0.999999 0.000591 0.000460 -0.001104 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394713039 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081938 0.000328765 -0.000141283 2 1 -0.000193441 -0.000029427 0.000033767 3 1 -0.000163624 -0.000063639 0.000101262 4 1 -0.000041581 0.000017694 0.000047035 5 6 -0.000061097 -0.000289774 -0.000386798 6 1 0.000072208 0.000108685 0.000205051 7 1 0.000120284 0.000153729 0.000179193 8 1 0.000097463 0.000093251 0.000177725 9 6 -0.000297942 0.000018733 -0.000016991 10 1 0.000130615 0.000080938 -0.000154872 11 1 0.000104729 0.000049750 -0.000082316 12 1 0.000146157 0.000073649 -0.000107574 13 6 -0.000941408 0.001100106 -0.000750641 14 1 0.000088150 -0.000213330 -0.000043415 15 1 0.000184051 -0.000184477 0.000082137 16 7 0.000391816 -0.001804445 -0.000122993 17 8 -0.000011668 0.000767280 0.001303261 18 1 0.000293351 -0.000207489 -0.000322547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804445 RMS 0.000420898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311528 RMS 0.000242651 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.66D-04 DEPred=-1.96D-04 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.0942D+00 5.5202D-01 Trust test= 8.46D-01 RLast= 1.84D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00230 0.00239 0.00279 0.00601 Eigenvalues --- 0.04385 0.04837 0.04918 0.05649 0.05769 Eigenvalues --- 0.05821 0.05827 0.05866 0.05888 0.05906 Eigenvalues --- 0.06581 0.08634 0.13703 0.14444 0.14579 Eigenvalues --- 0.15487 0.15990 0.16000 0.16000 0.16001 Eigenvalues --- 0.16030 0.16042 0.16137 0.16184 0.16615 Eigenvalues --- 0.24056 0.27792 0.28589 0.29115 0.31603 Eigenvalues --- 0.32008 0.32559 0.37186 0.37228 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37245 0.37326 Eigenvalues --- 0.37472 0.47422 0.55596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.17885646D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87204 0.12796 Iteration 1 RMS(Cart)= 0.01411724 RMS(Int)= 0.00047982 Iteration 2 RMS(Cart)= 0.00047535 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06188 0.00010 -0.00004 0.00032 0.00028 2.06216 R2 2.06003 -0.00001 -0.00010 0.00016 0.00006 2.06009 R3 2.05803 -0.00003 -0.00010 -0.00005 -0.00014 2.05789 R4 2.84168 0.00031 -0.00069 0.00330 0.00261 2.84429 R5 2.06096 0.00009 -0.00001 0.00032 0.00031 2.06127 R6 2.06082 0.00012 -0.00003 0.00039 0.00036 2.06118 R7 2.06011 0.00006 0.00005 0.00004 0.00009 2.06020 R8 2.84099 0.00025 -0.00116 0.00334 0.00218 2.84317 R9 2.06042 0.00013 -0.00001 0.00045 0.00044 2.06086 R10 2.05762 0.00001 -0.00017 0.00020 0.00003 2.05765 R11 2.05995 0.00001 -0.00011 0.00025 0.00014 2.06009 R12 2.84996 0.00043 -0.00026 0.00262 0.00237 2.85232 R13 2.06742 0.00002 0.00031 -0.00054 -0.00023 2.06719 R14 2.06392 0.00016 0.00052 0.00041 0.00093 2.06485 R15 2.94465 -0.00131 0.00250 -0.01690 -0.01440 2.93024 R16 2.59693 -0.00117 -0.00236 0.00511 0.00274 2.59967 R17 1.82762 -0.00016 -0.00036 0.00018 -0.00018 1.82744 A1 1.91595 -0.00021 -0.00068 0.00096 0.00028 1.91624 A2 1.93152 -0.00012 -0.00056 0.00001 -0.00055 1.93097 A3 1.90273 0.00019 0.00058 -0.00093 -0.00036 1.90238 A4 1.91657 -0.00009 -0.00025 0.00242 0.00218 1.91874 A5 1.89910 0.00022 0.00088 -0.00113 -0.00025 1.89885 A6 1.89751 0.00001 0.00008 -0.00141 -0.00134 1.89617 A7 1.92235 -0.00022 -0.00056 0.00048 -0.00008 1.92227 A8 1.91704 -0.00022 -0.00099 0.00100 0.00001 1.91705 A9 1.90568 0.00025 0.00080 -0.00044 0.00037 1.90604 A10 1.91621 -0.00025 -0.00101 0.00075 -0.00026 1.91594 A11 1.90335 0.00025 0.00086 -0.00037 0.00049 1.90384 A12 1.89895 0.00020 0.00093 -0.00145 -0.00052 1.89843 A13 1.92203 -0.00018 -0.00053 0.00018 -0.00035 1.92169 A14 1.92135 -0.00020 -0.00067 0.00053 -0.00014 1.92121 A15 1.89847 0.00018 0.00047 -0.00052 -0.00005 1.89842 A16 1.93208 -0.00012 -0.00028 0.00069 0.00042 1.93250 A17 1.89244 0.00012 0.00049 -0.00010 0.00040 1.89284 A18 1.89674 0.00021 0.00055 -0.00083 -0.00028 1.89645 A19 1.92942 -0.00013 -0.00036 -0.00219 -0.00254 1.92687 A20 1.84559 0.00034 -0.00089 0.00643 0.00553 1.85113 A21 2.00215 -0.00007 0.00090 -0.00360 -0.00268 1.99947 A22 1.82980 0.00008 -0.00105 0.00433 0.00328 1.83308 A23 1.91571 -0.00009 0.00244 0.00040 0.00286 1.91857 A24 1.93241 -0.00010 -0.00143 -0.00455 -0.00598 1.92644 A25 1.92191 0.00002 0.00078 -0.00166 -0.00088 1.92103 A26 1.91375 -0.00010 0.00001 -0.00090 -0.00090 1.91285 A27 1.91444 0.00017 -0.00047 0.00293 0.00246 1.91690 A28 1.92383 0.00005 0.00027 -0.00216 -0.00189 1.92194 A29 1.89240 -0.00013 -0.00019 0.00000 -0.00019 1.89221 A30 1.89720 -0.00001 -0.00042 0.00188 0.00146 1.89866 A31 1.94055 0.00065 0.00184 -0.00061 0.00123 1.94177 D1 -1.03193 -0.00001 0.00162 -0.00593 -0.00431 -1.03624 D2 3.13154 -0.00002 0.00076 -0.00159 -0.00083 3.13071 D3 1.04936 -0.00005 0.00156 -0.00513 -0.00357 1.04579 D4 1.05726 -0.00002 0.00165 -0.00598 -0.00433 1.05293 D5 -1.06246 -0.00002 0.00080 -0.00164 -0.00084 -1.06330 D6 3.13855 -0.00005 0.00160 -0.00518 -0.00358 3.13497 D7 -3.13906 0.00001 0.00191 -0.00454 -0.00263 3.14150 D8 1.02441 0.00001 0.00106 -0.00020 0.00086 1.02527 D9 -1.05777 -0.00002 0.00186 -0.00374 -0.00188 -1.05965 D10 1.00011 0.00007 0.00066 0.00716 0.00782 1.00792 D11 3.11381 -0.00001 0.00136 0.00354 0.00490 3.11871 D12 -1.09457 -0.00007 0.00089 0.00457 0.00546 -1.08911 D13 3.10137 0.00010 0.00099 0.00725 0.00824 3.10961 D14 -1.06812 0.00002 0.00169 0.00363 0.00533 -1.06279 D15 1.00669 -0.00004 0.00122 0.00466 0.00588 1.01258 D16 -1.09205 0.00007 0.00083 0.00707 0.00790 -1.08415 D17 1.02165 -0.00001 0.00153 0.00346 0.00498 1.02664 D18 3.09646 -0.00007 0.00106 0.00448 0.00554 3.10201 D19 3.07684 -0.00004 0.00202 0.00508 0.00709 3.08393 D20 0.95828 -0.00002 0.00086 0.00912 0.00998 0.96825 D21 -1.11360 0.00011 0.00119 0.00924 0.01043 -1.10317 D22 -1.11621 -0.00008 0.00194 0.00494 0.00688 -1.10933 D23 3.04841 -0.00006 0.00078 0.00898 0.00976 3.05818 D24 0.97653 0.00007 0.00111 0.00911 0.01022 0.98676 D25 0.98502 -0.00002 0.00222 0.00523 0.00745 0.99248 D26 -1.13354 -0.00001 0.00106 0.00927 0.01034 -1.12320 D27 3.07777 0.00012 0.00140 0.00940 0.01080 3.08857 D28 -1.12403 0.00001 -0.00026 0.01614 0.01590 -1.10813 D29 0.97530 0.00006 0.00030 0.01587 0.01617 0.99147 D30 3.06684 0.00004 0.00027 0.01436 0.01463 3.08148 D31 3.11942 -0.00002 0.00099 0.01383 0.01482 3.13424 D32 -1.06444 0.00002 0.00155 0.01356 0.01510 -1.04934 D33 1.02710 0.00000 0.00152 0.01205 0.01356 1.04066 D34 1.05458 0.00009 -0.00058 0.01318 0.01260 1.06718 D35 -3.12928 0.00014 -0.00003 0.01291 0.01288 -3.11640 D36 -1.03773 0.00012 -0.00005 0.01140 0.01134 -1.02640 D37 0.31565 0.00005 -0.01361 -0.06548 -0.07908 0.23657 D38 2.50016 -0.00026 -0.01134 -0.07084 -0.08220 2.41796 D39 -1.77121 -0.00027 -0.01201 -0.06797 -0.07999 -1.85120 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.079470 0.001800 NO RMS Displacement 0.014233 0.001200 NO Predicted change in Energy=-3.515093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496921 0.794332 -0.008795 2 1 0 -2.847093 0.273060 0.883662 3 1 0 -2.869249 1.818931 -0.007791 4 1 0 -2.828987 0.279478 -0.909102 5 6 0 -0.497886 1.531221 1.233752 6 1 0 -0.886209 1.023733 2.117752 7 1 0 0.592712 1.515721 1.240571 8 1 0 -0.852008 2.562116 1.213476 9 6 0 -0.492513 1.530421 -1.236905 10 1 0 0.594893 1.597214 -1.187853 11 1 0 -0.792981 0.951297 -2.108656 12 1 0 -0.927759 2.529414 -1.268699 13 6 0 -0.436381 -0.622418 0.008954 14 1 0 -0.771813 -1.069921 0.949096 15 1 0 0.650353 -0.508693 0.007617 16 7 0 -0.992131 0.825162 0.000526 17 8 0 -0.838624 -1.296518 -1.120781 18 1 0 -1.529421 -1.941747 -0.916719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091249 0.000000 3 H 1.090152 1.784628 0.000000 4 H 1.088989 1.792867 1.784348 0.000000 5 C 2.466387 2.687807 2.692130 3.404807 0.000000 6 H 2.677540 2.435479 3.013756 3.672894 1.090777 7 H 3.409860 3.674759 3.692630 4.225803 1.090730 8 H 2.706425 3.054327 2.472463 3.691099 1.090210 9 C 2.463277 3.409077 2.691251 2.670472 2.470663 10 H 3.405013 4.229873 3.666331 3.679277 2.657573 11 H 2.708775 3.692336 3.078523 2.456743 3.405155 12 H 2.657091 3.661644 2.421581 2.967522 2.728267 13 C 2.500664 2.716344 3.446637 2.716763 2.478321 14 H 2.714589 2.472785 3.695989 3.083138 2.630970 15 H 3.406388 3.689271 4.219676 3.683394 2.642557 16 N 1.505135 2.127353 2.123963 2.121140 1.504541 17 O 2.891041 3.242733 3.881778 2.547570 3.695407 18 H 3.040808 3.143724 4.094385 2.573474 4.213087 6 7 8 9 10 6 H 0.000000 7 H 1.788493 0.000000 8 H 1.784799 1.784066 0.000000 9 C 3.415473 2.704776 2.682908 0.000000 10 H 3.667366 2.429793 2.964952 1.090559 0.000000 11 H 4.228057 3.668248 3.692530 1.088860 1.786416 12 H 3.706327 3.104166 2.483546 1.090155 1.787178 13 C 2.712782 2.673491 3.429996 2.487977 2.724452 14 H 2.400465 2.938100 3.642529 3.408576 3.680767 15 H 3.026883 2.371023 3.625058 2.648200 2.422203 16 N 2.129154 2.127513 2.123179 1.509385 2.127664 17 O 3.984210 3.941243 4.509765 2.850414 3.230039 18 H 4.291365 4.594719 5.028061 3.637809 4.136481 11 12 13 14 15 11 H 0.000000 12 H 1.792804 0.000000 13 C 2.662332 3.436262 0.000000 14 H 3.665463 4.230620 1.093911 0.000000 15 H 2.948457 3.653699 1.092670 1.795527 0.000000 16 N 2.122314 2.125924 1.550618 2.130649 2.115886 17 O 2.455738 3.829827 1.375686 2.083315 2.027561 18 H 3.214461 4.525171 1.947367 2.194383 2.767573 16 17 18 16 N 0.000000 17 O 2.404666 0.000000 18 H 2.964086 0.967039 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): 4.5532706 2.6810718 2.6751396 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 284.9078008384 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= -0.003262 0.003532 -0.003590 Rot= 1.000000 -0.000665 -0.000234 0.000325 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394725124 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305509 0.000086157 -0.000154266 2 1 -0.000086690 0.000052670 -0.000049783 3 1 -0.000060680 -0.000113070 0.000025742 4 1 -0.000023234 -0.000047776 0.000104337 5 6 -0.000094036 -0.000243189 -0.000432449 6 1 0.000043953 0.000106694 0.000058900 7 1 -0.000040019 0.000085602 0.000116451 8 1 0.000100539 0.000004592 0.000161250 9 6 -0.000197448 -0.000065215 0.000037870 10 1 -0.000019680 0.000043518 -0.000080351 11 1 0.000097822 0.000071865 0.000039407 12 1 0.000092670 -0.000045747 -0.000032652 13 6 -0.000235576 -0.000495454 -0.001119607 14 1 0.000097138 0.000009344 0.000105355 15 1 0.000183034 0.000129047 0.000172356 16 7 -0.000168637 0.000119660 0.000364672 17 8 -0.000036518 -0.000082122 0.000989653 18 1 0.000041851 0.000383425 -0.000306885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119607 RMS 0.000259671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718629 RMS 0.000124172 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.21D-05 DEPred=-3.52D-05 R= 3.44D-01 Trust test= 3.44D-01 RLast= 1.51D-01 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00230 0.00237 0.00410 0.00580 Eigenvalues --- 0.04342 0.04874 0.04913 0.05621 0.05766 Eigenvalues --- 0.05828 0.05844 0.05882 0.05887 0.05921 Eigenvalues --- 0.06624 0.08580 0.13692 0.14426 0.14580 Eigenvalues --- 0.15840 0.15996 0.16000 0.16000 0.16009 Eigenvalues --- 0.16029 0.16042 0.16160 0.16282 0.16714 Eigenvalues --- 0.22484 0.27786 0.28576 0.29122 0.31572 Eigenvalues --- 0.32032 0.32405 0.37115 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37240 0.37334 Eigenvalues --- 0.37552 0.47159 0.55769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.77212003D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60464 0.35608 0.03928 Iteration 1 RMS(Cart)= 0.00564733 RMS(Int)= 0.00010906 Iteration 2 RMS(Cart)= 0.00010938 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06216 -0.00004 -0.00012 0.00014 0.00001 2.06218 R2 2.06009 -0.00009 -0.00005 -0.00003 -0.00009 2.06000 R3 2.05789 -0.00005 0.00003 -0.00001 0.00002 2.05791 R4 2.84429 -0.00013 -0.00124 0.00016 -0.00108 2.84321 R5 2.06127 -0.00002 -0.00013 0.00014 0.00001 2.06128 R6 2.06118 -0.00004 -0.00015 0.00014 -0.00002 2.06116 R7 2.06020 -0.00003 -0.00002 0.00008 0.00006 2.06026 R8 2.84317 -0.00010 -0.00122 0.00017 -0.00105 2.84212 R9 2.06086 -0.00002 -0.00018 0.00017 -0.00001 2.06085 R10 2.05765 -0.00009 -0.00006 -0.00005 -0.00012 2.05753 R11 2.06009 -0.00008 -0.00009 0.00001 -0.00008 2.06001 R12 2.85232 0.00002 -0.00101 0.00057 -0.00045 2.85188 R13 2.06719 0.00006 0.00019 0.00002 0.00020 2.06739 R14 2.06485 0.00020 -0.00021 0.00017 -0.00004 2.06481 R15 2.93024 0.00007 0.00646 -0.00180 0.00466 2.93490 R16 2.59967 -0.00072 -0.00181 -0.00155 -0.00336 2.59631 R17 1.82744 -0.00035 -0.00004 -0.00033 -0.00037 1.82707 A1 1.91624 -0.00012 -0.00032 -0.00059 -0.00091 1.91532 A2 1.93097 -0.00010 0.00004 -0.00049 -0.00044 1.93053 A3 1.90238 0.00011 0.00032 0.00047 0.00079 1.90317 A4 1.91874 -0.00004 -0.00094 -0.00016 -0.00109 1.91765 A5 1.89885 0.00013 0.00037 0.00083 0.00120 1.90005 A6 1.89617 0.00002 0.00055 -0.00003 0.00052 1.89670 A7 1.92227 -0.00013 -0.00014 -0.00053 -0.00067 1.92160 A8 1.91705 -0.00017 -0.00031 -0.00068 -0.00099 1.91606 A9 1.90604 0.00012 0.00010 0.00064 0.00075 1.90679 A10 1.91594 -0.00018 -0.00021 -0.00084 -0.00105 1.91490 A11 1.90384 0.00015 0.00007 0.00069 0.00076 1.90460 A12 1.89843 0.00021 0.00049 0.00075 0.00124 1.89967 A13 1.92169 -0.00009 -0.00003 -0.00070 -0.00073 1.92096 A14 1.92121 -0.00009 -0.00015 -0.00058 -0.00073 1.92048 A15 1.89842 0.00010 0.00016 0.00035 0.00051 1.89893 A16 1.93250 -0.00004 -0.00025 0.00005 -0.00019 1.93230 A17 1.89284 0.00007 -0.00001 0.00034 0.00033 1.89317 A18 1.89645 0.00007 0.00028 0.00057 0.00085 1.89731 A19 1.92687 -0.00008 0.00090 -0.00104 -0.00013 1.92674 A20 1.85113 -0.00004 -0.00246 0.00110 -0.00136 1.84977 A21 1.99947 0.00008 0.00133 -0.00002 0.00131 2.00078 A22 1.83308 0.00001 -0.00162 0.00033 -0.00129 1.83179 A23 1.91857 0.00018 -0.00038 -0.00122 -0.00160 1.91696 A24 1.92644 -0.00017 0.00193 0.00099 0.00291 1.92935 A25 1.92103 0.00005 0.00059 0.00005 0.00064 1.92167 A26 1.91285 -0.00002 0.00036 -0.00046 -0.00010 1.91275 A27 1.91690 -0.00005 -0.00112 0.00079 -0.00033 1.91657 A28 1.92194 -0.00001 0.00083 -0.00035 0.00048 1.92242 A29 1.89221 0.00003 0.00002 -0.00014 -0.00013 1.89208 A30 1.89866 0.00000 -0.00071 0.00013 -0.00058 1.89808 A31 1.94177 0.00034 0.00008 0.00184 0.00192 1.94370 D1 -1.03624 0.00000 0.00220 -0.00130 0.00091 -1.03534 D2 3.13071 -0.00001 0.00056 -0.00059 -0.00003 3.13068 D3 1.04579 0.00004 0.00189 -0.00095 0.00094 1.04673 D4 1.05293 0.00000 0.00222 -0.00125 0.00097 1.05391 D5 -1.06330 -0.00001 0.00058 -0.00054 0.00003 -1.06326 D6 3.13497 0.00004 0.00191 -0.00090 0.00101 3.13597 D7 3.14150 0.00004 0.00163 -0.00097 0.00066 -3.14103 D8 1.02527 0.00003 -0.00001 -0.00027 -0.00028 1.02499 D9 -1.05965 0.00008 0.00131 -0.00063 0.00069 -1.05896 D10 1.00792 -0.00001 -0.00289 0.00179 -0.00110 1.00683 D11 3.11871 -0.00001 -0.00152 0.00102 -0.00050 3.11821 D12 -1.08911 0.00000 -0.00189 0.00089 -0.00100 -1.09010 D13 3.10961 -0.00001 -0.00295 0.00195 -0.00100 3.10861 D14 -1.06279 0.00000 -0.00159 0.00118 -0.00040 -1.06319 D15 1.01258 0.00001 -0.00195 0.00105 -0.00090 1.01168 D16 -1.08415 -0.00001 -0.00287 0.00178 -0.00108 -1.08523 D17 1.02664 0.00000 -0.00150 0.00102 -0.00049 1.02615 D18 3.10201 0.00001 -0.00187 0.00088 -0.00098 3.10102 D19 3.08393 0.00004 -0.00219 0.00003 -0.00216 3.08178 D20 0.96825 -0.00001 -0.00368 0.00049 -0.00319 0.96506 D21 -1.10317 -0.00004 -0.00376 0.00079 -0.00297 -1.10614 D22 -1.10933 0.00002 -0.00213 -0.00041 -0.00254 -1.11187 D23 3.05818 -0.00002 -0.00362 0.00005 -0.00357 3.05460 D24 0.98676 -0.00006 -0.00370 0.00035 -0.00335 0.98340 D25 0.99248 0.00005 -0.00226 0.00019 -0.00208 0.99040 D26 -1.12320 0.00000 -0.00376 0.00065 -0.00311 -1.12631 D27 3.08857 -0.00003 -0.00384 0.00095 -0.00289 3.08567 D28 -1.10813 -0.00007 -0.00636 0.00247 -0.00390 -1.11203 D29 0.99147 -0.00001 -0.00630 0.00291 -0.00340 0.98808 D30 3.08148 -0.00001 -0.00570 0.00248 -0.00323 3.07825 D31 3.13424 0.00004 -0.00556 0.00300 -0.00255 3.13169 D32 -1.04934 0.00009 -0.00550 0.00344 -0.00205 -1.05139 D33 1.04066 0.00010 -0.00490 0.00301 -0.00188 1.03878 D34 1.06718 -0.00010 -0.00516 0.00376 -0.00140 1.06578 D35 -3.11640 -0.00004 -0.00510 0.00420 -0.00090 -3.11730 D36 -1.02640 -0.00004 -0.00450 0.00377 -0.00073 -1.02712 D37 0.23657 0.00008 0.02708 0.01141 0.03849 0.27507 D38 2.41796 0.00019 0.02902 0.00901 0.03802 2.45598 D39 -1.85120 0.00021 0.02794 0.00926 0.03720 -1.81401 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.032413 0.001800 NO RMS Displacement 0.005641 0.001200 NO Predicted change in Energy=-1.158168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495897 0.792282 -0.009285 2 1 0 -2.846704 0.271293 0.883097 3 1 0 -2.870728 1.815919 -0.009256 4 1 0 -2.827386 0.276694 -0.909397 5 6 0 -0.498281 1.531013 1.233708 6 1 0 -0.886610 1.024166 2.118082 7 1 0 0.592309 1.516078 1.241709 8 1 0 -0.851855 2.562147 1.214299 9 6 0 -0.492564 1.529926 -1.236713 10 1 0 0.594560 1.600403 -1.186675 11 1 0 -0.789467 0.948708 -2.108216 12 1 0 -0.930306 2.527686 -1.271321 13 6 0 -0.433736 -0.624352 0.009157 14 1 0 -0.766530 -1.069866 0.951304 15 1 0 0.652719 -0.508223 0.005702 16 7 0 -0.991726 0.825007 0.000807 17 8 0 -0.833761 -1.301481 -1.117388 18 1 0 -1.546054 -1.924595 -0.919508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091257 0.000000 3 H 1.090106 1.784024 0.000000 4 H 1.088998 1.792606 1.783633 0.000000 5 C 2.466014 2.687920 2.693442 3.404547 0.000000 6 H 2.677548 2.435975 3.014823 3.673003 1.090784 7 H 3.409675 3.674902 3.694244 4.225830 1.090721 8 H 2.707851 3.055671 2.475841 3.692709 1.090242 9 C 2.462527 3.408772 2.691487 2.670041 2.470427 10 H 3.404443 4.229987 3.666194 3.679511 2.656571 11 H 2.709591 3.693111 3.080477 2.458025 3.404750 12 H 2.656207 3.661339 2.421705 2.965951 2.730415 13 C 2.501940 2.718155 3.448796 2.717570 2.479776 14 H 2.716807 2.475982 3.698389 3.085864 2.629882 15 H 3.406658 3.690993 4.220964 3.683019 2.644103 16 N 1.504561 2.127435 2.124301 2.121030 1.503986 17 O 2.893861 3.244611 3.885277 2.551164 3.696379 18 H 3.018630 3.124580 4.071212 2.547074 4.204211 6 7 8 9 10 6 H 0.000000 7 H 1.788073 0.000000 8 H 1.784213 1.783429 0.000000 9 C 3.415510 2.705498 2.683660 0.000000 10 H 3.667060 2.429849 2.963401 1.090555 0.000000 11 H 4.228087 3.667862 3.694074 1.088799 1.785910 12 H 3.708170 3.107575 2.487096 1.090110 1.786683 13 C 2.714824 2.674583 3.432341 2.489291 2.727076 14 H 2.400158 2.935623 3.642521 3.409016 3.681556 15 H 3.029834 2.372585 3.626516 2.647512 2.423107 16 N 2.129217 2.127577 2.123624 1.509148 2.127829 17 O 3.984933 3.941784 4.512728 2.854386 3.235094 18 H 4.284508 4.591480 5.016563 3.625490 4.132701 11 12 13 14 15 11 H 0.000000 12 H 1.792596 0.000000 13 C 2.661641 3.438248 0.000000 14 H 3.665492 4.231933 1.094018 0.000000 15 H 2.944689 3.654243 1.092649 1.795515 0.000000 16 N 2.122308 2.126310 1.553083 2.131831 2.117008 17 O 2.459076 3.833476 1.373910 2.082704 2.024898 18 H 3.200207 4.508406 1.946870 2.199582 2.774298 16 17 18 16 N 0.000000 17 O 2.407752 0.000000 18 H 2.952046 0.966845 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): 4.5523501 2.6796163 2.6729241 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 284.8795739938 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= 0.002444 -0.000718 0.002078 Rot= 1.000000 0.000317 0.000164 -0.000343 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394738385 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077595 0.000026632 -0.000053263 2 1 -0.000023610 0.000013787 -0.000010499 3 1 0.000006974 -0.000035257 0.000011215 4 1 -0.000020198 -0.000016770 0.000031431 5 6 -0.000024487 -0.000062162 -0.000119972 6 1 0.000011850 0.000026932 0.000017603 7 1 -0.000016727 0.000015707 0.000032809 8 1 0.000029776 -0.000006455 0.000046240 9 6 -0.000061840 0.000012662 -0.000032105 10 1 -0.000005308 0.000003735 -0.000021385 11 1 0.000034983 0.000018757 0.000019048 12 1 0.000026970 -0.000026782 0.000017458 13 6 -0.000110331 0.000106486 -0.000396628 14 1 0.000011043 0.000011370 0.000065680 15 1 0.000086384 0.000043279 0.000106525 16 7 0.000058957 -0.000164791 0.000148538 17 8 -0.000099186 -0.000019585 0.000249537 18 1 0.000017154 0.000052459 -0.000112233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396628 RMS 0.000085454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211373 RMS 0.000041743 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.33D-05 DEPred=-1.16D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 2.0942D+00 2.0174D-01 Trust test= 1.14D+00 RLast= 6.72D-02 DXMaxT set to 1.25D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00230 0.00240 0.00383 0.00568 Eigenvalues --- 0.04396 0.04865 0.04911 0.05630 0.05758 Eigenvalues --- 0.05817 0.05834 0.05853 0.05877 0.05908 Eigenvalues --- 0.06463 0.08878 0.13703 0.14380 0.14580 Eigenvalues --- 0.15674 0.15994 0.15999 0.16000 0.16001 Eigenvalues --- 0.16038 0.16056 0.16164 0.16253 0.16547 Eigenvalues --- 0.20697 0.27787 0.28505 0.29153 0.31647 Eigenvalues --- 0.31937 0.32262 0.37079 0.37227 0.37229 Eigenvalues --- 0.37230 0.37231 0.37231 0.37239 0.37322 Eigenvalues --- 0.37511 0.44847 0.55487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.58625151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22506 -0.17869 -0.04805 0.00169 Iteration 1 RMS(Cart)= 0.00108026 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06218 -0.00001 0.00002 -0.00003 -0.00001 2.06216 R2 2.06000 -0.00004 -0.00002 -0.00009 -0.00011 2.05989 R3 2.05791 -0.00001 0.00000 -0.00002 -0.00003 2.05788 R4 2.84321 -0.00004 -0.00013 -0.00009 -0.00022 2.84299 R5 2.06128 0.00000 0.00002 -0.00002 -0.00001 2.06128 R6 2.06116 -0.00002 0.00001 -0.00006 -0.00005 2.06111 R7 2.06026 -0.00001 0.00002 -0.00004 -0.00002 2.06024 R8 2.84212 -0.00003 -0.00015 -0.00012 -0.00027 2.84185 R9 2.06085 -0.00001 0.00002 -0.00003 -0.00002 2.06083 R10 2.05753 -0.00003 -0.00003 -0.00007 -0.00010 2.05743 R11 2.06001 -0.00004 -0.00001 -0.00009 -0.00011 2.05990 R12 2.85188 0.00002 0.00001 0.00002 0.00003 2.85191 R13 2.06739 0.00005 0.00004 0.00019 0.00023 2.06762 R14 2.06481 0.00009 0.00004 0.00023 0.00027 2.06508 R15 2.93490 -0.00021 0.00041 -0.00097 -0.00055 2.93435 R16 2.59631 -0.00011 -0.00066 0.00019 -0.00047 2.59584 R17 1.82707 -0.00007 -0.00010 -0.00005 -0.00014 1.82693 A1 1.91532 -0.00002 -0.00020 0.00000 -0.00020 1.91512 A2 1.93053 -0.00003 -0.00013 -0.00011 -0.00024 1.93029 A3 1.90317 0.00003 0.00017 -0.00003 0.00014 1.90331 A4 1.91765 0.00000 -0.00015 0.00014 -0.00001 1.91764 A5 1.90005 0.00001 0.00027 -0.00020 0.00007 1.90012 A6 1.89670 0.00003 0.00006 0.00020 0.00026 1.89695 A7 1.92160 -0.00003 -0.00016 -0.00002 -0.00018 1.92142 A8 1.91606 -0.00005 -0.00023 -0.00008 -0.00032 1.91574 A9 1.90679 0.00003 0.00020 0.00000 0.00019 1.90698 A10 1.91490 -0.00004 -0.00026 -0.00002 -0.00028 1.91462 A11 1.90460 0.00004 0.00021 0.00004 0.00025 1.90485 A12 1.89967 0.00005 0.00027 0.00008 0.00035 1.90002 A13 1.92096 -0.00003 -0.00019 -0.00006 -0.00025 1.92071 A14 1.92048 -0.00001 -0.00018 0.00007 -0.00011 1.92037 A15 1.89893 0.00003 0.00012 -0.00003 0.00009 1.89902 A16 1.93230 0.00001 -0.00003 0.00021 0.00018 1.93249 A17 1.89317 0.00002 0.00010 0.00002 0.00012 1.89329 A18 1.89731 -0.00001 0.00019 -0.00023 -0.00004 1.89727 A19 1.92674 -0.00003 -0.00015 -0.00055 -0.00070 1.92604 A20 1.84977 -0.00004 -0.00006 -0.00049 -0.00055 1.84922 A21 2.00078 0.00002 0.00018 0.00001 0.00019 2.00097 A22 1.83179 -0.00002 -0.00015 0.00001 -0.00014 1.83165 A23 1.91696 0.00008 -0.00020 0.00088 0.00068 1.91765 A24 1.92935 -0.00003 0.00036 0.00010 0.00046 1.92981 A25 1.92167 0.00001 0.00011 -0.00007 0.00005 1.92171 A26 1.91275 -0.00001 -0.00006 -0.00013 -0.00020 1.91255 A27 1.91657 -0.00002 0.00003 -0.00011 -0.00008 1.91649 A28 1.92242 0.00000 0.00002 0.00000 0.00002 1.92244 A29 1.89208 0.00001 -0.00004 0.00024 0.00020 1.89228 A30 1.89808 0.00000 -0.00007 0.00008 0.00001 1.89810 A31 1.94370 0.00016 0.00051 0.00052 0.00104 1.94473 D1 -1.03534 0.00000 0.00003 0.00209 0.00211 -1.03322 D2 3.13068 0.00000 -0.00004 0.00222 0.00219 3.13287 D3 1.04673 0.00002 0.00007 0.00227 0.00234 1.04907 D4 1.05391 0.00000 0.00004 0.00195 0.00199 1.05590 D5 -1.06326 0.00000 -0.00002 0.00208 0.00206 -1.06120 D6 3.13597 0.00001 0.00008 0.00214 0.00222 3.13819 D7 -3.14103 0.00001 0.00005 0.00212 0.00217 -3.13886 D8 1.02499 0.00001 -0.00001 0.00225 0.00224 1.02723 D9 -1.05896 0.00002 0.00009 0.00231 0.00240 -1.05656 D10 1.00683 -0.00001 0.00012 -0.00061 -0.00049 1.00634 D11 3.11821 -0.00001 0.00013 -0.00082 -0.00069 3.11752 D12 -1.09010 0.00000 0.00004 -0.00058 -0.00054 -1.09065 D13 3.10861 0.00000 0.00017 -0.00061 -0.00044 3.10816 D14 -1.06319 0.00000 0.00018 -0.00082 -0.00065 -1.06384 D15 1.01168 0.00000 0.00009 -0.00059 -0.00050 1.01118 D16 -1.08523 0.00000 0.00013 -0.00056 -0.00043 -1.08566 D17 1.02615 0.00000 0.00014 -0.00077 -0.00063 1.02552 D18 3.10102 0.00000 0.00005 -0.00053 -0.00048 3.10054 D19 3.08178 0.00001 -0.00013 -0.00007 -0.00020 3.08157 D20 0.96506 0.00000 -0.00024 0.00010 -0.00014 0.96492 D21 -1.10614 -0.00001 -0.00017 -0.00024 -0.00041 -1.10654 D22 -1.11187 0.00000 -0.00023 -0.00015 -0.00037 -1.11224 D23 3.05460 0.00000 -0.00034 0.00002 -0.00032 3.05428 D24 0.98340 -0.00002 -0.00027 -0.00031 -0.00058 0.98282 D25 0.99040 0.00002 -0.00009 -0.00001 -0.00010 0.99030 D26 -1.12631 0.00001 -0.00021 0.00016 -0.00005 -1.12636 D27 3.08567 -0.00001 -0.00013 -0.00018 -0.00031 3.08536 D28 -1.11203 -0.00003 -0.00014 -0.00012 -0.00027 -1.11230 D29 0.98808 -0.00001 -0.00001 -0.00012 -0.00013 0.98794 D30 3.07825 -0.00001 -0.00004 0.00006 0.00001 3.07827 D31 3.13169 0.00004 0.00013 0.00071 0.00084 3.13253 D32 -1.05139 0.00005 0.00026 0.00071 0.00097 -1.05042 D33 1.03878 0.00005 0.00023 0.00089 0.00112 1.03990 D34 1.06578 -0.00004 0.00026 -0.00038 -0.00012 1.06567 D35 -3.11730 -0.00003 0.00039 -0.00038 0.00001 -3.11728 D36 -1.02712 -0.00002 0.00036 -0.00020 0.00016 -1.02696 D37 0.27507 -0.00001 0.00482 -0.00085 0.00396 0.27903 D38 2.45598 0.00003 0.00460 -0.00087 0.00372 2.45971 D39 -1.81401 0.00004 0.00450 -0.00029 0.00421 -1.80979 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004523 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-5.842280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495591 0.791827 -0.009252 2 1 0 -2.846546 0.272695 0.884146 3 1 0 -2.870606 1.815332 -0.011277 4 1 0 -2.827206 0.274300 -0.908185 5 6 0 -0.498218 1.530748 1.233674 6 1 0 -0.886784 1.024283 2.118158 7 1 0 0.592340 1.515684 1.242127 8 1 0 -0.851372 2.562015 1.214399 9 6 0 -0.492722 1.529909 -1.236660 10 1 0 0.594369 1.600873 -1.186765 11 1 0 -0.789206 0.948606 -2.108183 12 1 0 -0.930789 2.527467 -1.271143 13 6 0 -0.433562 -0.624286 0.008905 14 1 0 -0.766434 -1.069487 0.951314 15 1 0 0.653012 -0.507906 0.006389 16 7 0 -0.991542 0.824765 0.000888 17 8 0 -0.833253 -1.301609 -1.117339 18 1 0 -1.547907 -1.922414 -0.921089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091250 0.000000 3 H 1.090047 1.783841 0.000000 4 H 1.088983 1.792436 1.783565 0.000000 5 C 2.465840 2.686914 2.694274 3.404468 0.000000 6 H 2.677343 2.434818 3.015925 3.672392 1.090780 7 H 3.409580 3.674113 3.694970 4.225893 1.090695 8 H 2.708199 3.054631 2.477322 3.693632 1.090230 9 C 2.462272 3.408650 2.690235 2.671005 2.470340 10 H 3.404254 4.229967 3.665217 3.680296 2.656537 11 H 2.709584 3.693716 3.079034 2.459294 3.404639 12 H 2.655828 3.660518 2.420183 2.967305 2.730325 13 C 2.501533 2.719028 3.448380 2.716255 2.479598 14 H 2.716093 2.476455 3.698148 3.083874 2.629237 15 H 3.406354 3.691436 4.220619 3.682419 2.643419 16 N 1.504444 2.127432 2.124205 2.121105 1.503842 17 O 2.893734 3.246186 3.884520 2.550114 3.696181 18 H 3.016067 3.124714 4.067927 2.542110 4.203472 6 7 8 9 10 6 H 0.000000 7 H 1.787935 0.000000 8 H 1.783999 1.783222 0.000000 9 C 3.415516 2.705910 2.683573 0.000000 10 H 3.667258 2.430386 2.963030 1.090546 0.000000 11 H 4.228144 3.668082 3.694117 1.088746 1.785705 12 H 3.707945 3.108079 2.487050 1.090053 1.786562 13 C 2.715167 2.674468 3.432243 2.489074 2.727196 14 H 2.399975 2.934953 3.642010 3.408667 3.681574 15 H 3.029544 2.371844 3.625861 2.647747 2.423634 16 N 2.129228 2.127611 2.123745 1.509164 2.127904 17 O 3.985107 3.941641 4.512750 2.854416 3.235324 18 H 4.284522 4.591370 5.015533 3.623746 4.132007 11 12 13 14 15 11 H 0.000000 12 H 1.792619 0.000000 13 C 2.661303 3.437922 0.000000 14 H 3.665207 4.231360 1.094140 0.000000 15 H 2.944967 3.654313 1.092792 1.795295 0.000000 16 N 2.122370 2.126252 1.552789 2.131238 2.116743 17 O 2.459101 3.833405 1.373662 2.082707 2.025269 18 H 3.198059 4.506087 1.947252 2.200926 2.775805 16 17 18 16 N 0.000000 17 O 2.407686 0.000000 18 H 2.950691 0.966769 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): 4.5529043 2.6799698 2.6732613 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 284.8980886519 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= 0.000329 -0.000048 -0.000046 Rot= 1.000000 -0.000011 -0.000005 -0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394738946 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001570 0.000014053 0.000006943 2 1 -0.000004419 -0.000003815 0.000000054 3 1 -0.000007472 0.000001278 0.000004413 4 1 -0.000001320 0.000010907 -0.000005223 5 6 -0.000003973 -0.000015489 -0.000016019 6 1 0.000005989 -0.000001711 0.000007398 7 1 0.000006368 -0.000001261 0.000004929 8 1 0.000003884 -0.000001081 0.000007858 9 6 -0.000001644 0.000024423 -0.000018178 10 1 0.000005145 -0.000002311 -0.000001590 11 1 -0.000000299 0.000001888 -0.000000040 12 1 0.000008643 0.000000823 0.000003905 13 6 -0.000060262 0.000014464 -0.000043584 14 1 0.000016407 -0.000016372 -0.000004555 15 1 -0.000007318 -0.000027507 -0.000007523 16 7 0.000013996 -0.000042033 0.000014503 17 8 0.000027317 0.000042312 0.000043372 18 1 0.000000525 0.000001433 0.000003338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060262 RMS 0.000017259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077077 RMS 0.000011008 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -5.61D-07 DEPred=-5.84D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.01D-02 DXMaxT set to 1.25D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00247 0.00394 0.00579 Eigenvalues --- 0.04350 0.04836 0.04909 0.05637 0.05756 Eigenvalues --- 0.05812 0.05832 0.05850 0.05887 0.05938 Eigenvalues --- 0.06253 0.08967 0.13701 0.14384 0.14576 Eigenvalues --- 0.15283 0.15997 0.15999 0.16001 0.16004 Eigenvalues --- 0.16040 0.16068 0.16159 0.16279 0.16809 Eigenvalues --- 0.19950 0.27786 0.28412 0.29304 0.31844 Eigenvalues --- 0.32077 0.32380 0.37073 0.37218 0.37229 Eigenvalues --- 0.37230 0.37231 0.37232 0.37241 0.37307 Eigenvalues --- 0.37481 0.43634 0.55481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.25037223D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86976 0.20855 -0.04384 -0.03364 -0.00083 Iteration 1 RMS(Cart)= 0.00031261 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06216 0.00000 0.00001 0.00000 0.00001 2.06218 R2 2.05989 0.00000 0.00001 -0.00001 0.00000 2.05989 R3 2.05788 0.00000 0.00000 0.00001 0.00001 2.05789 R4 2.84299 0.00002 0.00004 0.00001 0.00005 2.84303 R5 2.06128 0.00000 0.00001 0.00000 0.00001 2.06129 R6 2.06111 0.00000 0.00002 -0.00001 0.00001 2.06113 R7 2.06024 0.00000 0.00001 0.00000 0.00001 2.06024 R8 2.84185 0.00000 0.00004 -0.00004 -0.00001 2.84184 R9 2.06083 0.00000 0.00002 0.00000 0.00001 2.06085 R10 2.05743 0.00000 0.00001 0.00000 0.00000 2.05744 R11 2.05990 0.00000 0.00001 -0.00002 -0.00001 2.05989 R12 2.85191 0.00003 0.00004 0.00005 0.00010 2.85200 R13 2.06762 0.00000 -0.00002 0.00002 0.00000 2.06762 R14 2.06508 -0.00001 -0.00001 0.00000 -0.00001 2.06507 R15 2.93435 -0.00002 -0.00008 -0.00010 -0.00018 2.93417 R16 2.59584 -0.00008 -0.00009 -0.00006 -0.00015 2.59570 R17 1.82693 0.00000 -0.00001 0.00000 -0.00001 1.82692 A1 1.91512 -0.00001 -0.00003 0.00002 -0.00001 1.91511 A2 1.93029 0.00000 -0.00002 -0.00001 -0.00003 1.93026 A3 1.90331 0.00000 0.00003 0.00000 0.00003 1.90334 A4 1.91764 -0.00001 -0.00001 -0.00002 -0.00003 1.91761 A5 1.90012 0.00001 0.00007 0.00000 0.00007 1.90018 A6 1.89695 -0.00001 -0.00004 0.00001 -0.00003 1.89692 A7 1.92142 -0.00001 -0.00003 0.00000 -0.00003 1.92139 A8 1.91574 -0.00001 -0.00003 -0.00002 -0.00005 1.91570 A9 1.90698 0.00001 0.00004 0.00002 0.00006 1.90704 A10 1.91462 0.00000 -0.00005 0.00001 -0.00004 1.91457 A11 1.90485 0.00001 0.00004 0.00001 0.00005 1.90489 A12 1.90002 0.00000 0.00003 -0.00001 0.00001 1.90003 A13 1.92071 0.00000 -0.00003 0.00000 -0.00003 1.92068 A14 1.92037 0.00000 -0.00004 0.00004 -0.00001 1.92037 A15 1.89902 0.00000 0.00002 -0.00002 0.00000 1.89902 A16 1.93249 0.00000 -0.00002 0.00006 0.00003 1.93252 A17 1.89329 0.00000 0.00002 -0.00003 -0.00001 1.89328 A18 1.89727 0.00001 0.00006 -0.00004 0.00002 1.89729 A19 1.92604 -0.00001 0.00000 -0.00017 -0.00017 1.92586 A20 1.84922 0.00002 0.00016 0.00000 0.00016 1.84938 A21 2.00097 -0.00001 -0.00002 0.00002 0.00000 2.00097 A22 1.83165 0.00002 0.00004 0.00007 0.00011 1.83175 A23 1.91765 -0.00002 -0.00013 0.00003 -0.00010 1.91754 A24 1.92981 0.00000 -0.00003 0.00006 0.00003 1.92983 A25 1.92171 0.00000 0.00001 0.00000 0.00001 1.92172 A26 1.91255 0.00000 -0.00001 -0.00003 -0.00004 1.91251 A27 1.91649 0.00000 0.00007 -0.00004 0.00003 1.91652 A28 1.92244 0.00000 -0.00003 0.00001 -0.00002 1.92242 A29 1.89228 0.00000 -0.00004 0.00007 0.00002 1.89231 A30 1.89810 0.00000 0.00001 0.00000 0.00001 1.89810 A31 1.94473 -0.00002 0.00005 -0.00006 -0.00001 1.94472 D1 -1.03322 -0.00001 -0.00036 -0.00043 -0.00080 -1.03402 D2 3.13287 0.00000 -0.00032 -0.00042 -0.00074 3.13212 D3 1.04907 0.00000 -0.00036 -0.00038 -0.00075 1.04833 D4 1.05590 0.00000 -0.00034 -0.00041 -0.00075 1.05515 D5 -1.06120 0.00000 -0.00030 -0.00040 -0.00070 -1.06189 D6 3.13819 0.00000 -0.00034 -0.00035 -0.00070 3.13749 D7 -3.13886 0.00000 -0.00033 -0.00043 -0.00077 -3.13962 D8 1.02723 0.00000 -0.00029 -0.00042 -0.00071 1.02652 D9 -1.05656 0.00000 -0.00034 -0.00038 -0.00071 -1.05728 D10 1.00634 0.00000 0.00024 0.00006 0.00030 1.00664 D11 3.11752 0.00000 0.00021 0.00003 0.00024 3.11775 D12 -1.09065 0.00000 0.00018 0.00007 0.00025 -1.09040 D13 3.10816 0.00000 0.00026 0.00007 0.00033 3.10849 D14 -1.06384 0.00000 0.00023 0.00004 0.00027 -1.06358 D15 1.01118 0.00000 0.00019 0.00009 0.00027 1.01145 D16 -1.08566 0.00000 0.00024 0.00008 0.00032 -1.08534 D17 1.02552 0.00000 0.00021 0.00004 0.00025 1.02577 D18 3.10054 0.00000 0.00017 0.00009 0.00026 3.10080 D19 3.08157 0.00000 0.00009 0.00026 0.00035 3.08192 D20 0.96492 0.00000 0.00011 0.00028 0.00039 0.96530 D21 -1.10654 0.00000 0.00017 0.00020 0.00037 -1.10618 D22 -1.11224 0.00000 0.00007 0.00023 0.00030 -1.11194 D23 3.05428 0.00000 0.00009 0.00024 0.00034 3.05462 D24 0.98282 0.00000 0.00016 0.00016 0.00032 0.98314 D25 0.99030 0.00000 0.00009 0.00025 0.00035 0.99064 D26 -1.12636 0.00000 0.00011 0.00027 0.00038 -1.12598 D27 3.08536 0.00000 0.00018 0.00019 0.00036 3.08573 D28 -1.11230 0.00000 0.00028 -0.00046 -0.00018 -1.11247 D29 0.98794 0.00000 0.00031 -0.00044 -0.00014 0.98781 D30 3.07827 0.00000 0.00025 -0.00040 -0.00015 3.07812 D31 3.13253 -0.00001 0.00020 -0.00030 -0.00010 3.13243 D32 -1.05042 0.00000 0.00022 -0.00028 -0.00006 -1.05048 D33 1.03990 0.00000 0.00016 -0.00024 -0.00007 1.03983 D34 1.06567 0.00000 0.00034 -0.00040 -0.00005 1.06561 D35 -3.11728 0.00001 0.00037 -0.00039 -0.00001 -3.11730 D36 -1.02696 0.00000 0.00031 -0.00034 -0.00002 -1.02698 D37 0.27903 0.00002 -0.00014 0.00016 0.00002 0.27905 D38 2.45971 -0.00002 -0.00027 -0.00003 -0.00030 2.45941 D39 -1.80979 -0.00001 -0.00032 0.00010 -0.00021 -1.81000 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-3.692574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5038 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0887 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5092 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0928 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5528 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3737 -DE/DX = -0.0001 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7282 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5972 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0517 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8725 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8687 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.6875 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0893 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.7641 -DE/DX = 0.0 ! ! A9 A(6,5,16) 109.262 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.6995 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.1396 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.8631 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0489 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0293 -DE/DX = 0.0 ! ! A15 A(10,9,16) 108.8061 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.7232 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.4777 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.7055 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3539 -DE/DX = 0.0 ! ! A20 A(14,13,16) 105.9523 -DE/DX = 0.0 ! ! A21 A(14,13,17) 114.6474 -DE/DX = 0.0 ! ! A22 A(15,13,16) 104.9456 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.873 -DE/DX = 0.0 ! ! A24 A(16,13,17) 110.5697 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1061 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.5813 -DE/DX = 0.0 ! ! A27 A(1,16,13) 109.8068 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1479 -DE/DX = 0.0 ! ! A29 A(5,16,13) 108.4198 -DE/DX = 0.0 ! ! A30 A(9,16,13) 108.7529 -DE/DX = 0.0 ! ! A31 A(13,17,18) 111.425 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -59.1993 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 179.5 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) 60.1074 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 60.4985 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -60.8022 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 179.8052 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -179.8433 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 58.8559 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -60.5367 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 57.6588 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) 178.6206 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -62.4896 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 178.0846 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -60.9536 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 57.9362 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -62.2038 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 58.758 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 177.6478 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 176.5612 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 55.2857 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -63.4003 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -63.7269 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 174.9975 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 56.3116 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 56.7398 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -64.5358 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 176.7783 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -63.7298 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 56.6049 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) 176.3716 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 179.4806 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -60.1846 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 59.582 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 61.0581 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -178.6071 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) -58.8404 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) 15.9873 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) 140.9307 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) -103.6935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495591 0.791827 -0.009252 2 1 0 -2.846546 0.272695 0.884146 3 1 0 -2.870606 1.815332 -0.011277 4 1 0 -2.827206 0.274300 -0.908185 5 6 0 -0.498218 1.530748 1.233674 6 1 0 -0.886784 1.024283 2.118158 7 1 0 0.592340 1.515684 1.242127 8 1 0 -0.851372 2.562015 1.214399 9 6 0 -0.492722 1.529909 -1.236660 10 1 0 0.594369 1.600873 -1.186765 11 1 0 -0.789206 0.948606 -2.108183 12 1 0 -0.930789 2.527467 -1.271143 13 6 0 -0.433562 -0.624286 0.008905 14 1 0 -0.766434 -1.069487 0.951314 15 1 0 0.653012 -0.507906 0.006389 16 7 0 -0.991542 0.824765 0.000888 17 8 0 -0.833253 -1.301609 -1.117339 18 1 0 -1.547907 -1.922414 -0.921089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091250 0.000000 3 H 1.090047 1.783841 0.000000 4 H 1.088983 1.792436 1.783565 0.000000 5 C 2.465840 2.686914 2.694274 3.404468 0.000000 6 H 2.677343 2.434818 3.015925 3.672392 1.090780 7 H 3.409580 3.674113 3.694970 4.225893 1.090695 8 H 2.708199 3.054631 2.477322 3.693632 1.090230 9 C 2.462272 3.408650 2.690235 2.671005 2.470340 10 H 3.404254 4.229967 3.665217 3.680296 2.656537 11 H 2.709584 3.693716 3.079034 2.459294 3.404639 12 H 2.655828 3.660518 2.420183 2.967305 2.730325 13 C 2.501533 2.719028 3.448380 2.716255 2.479598 14 H 2.716093 2.476455 3.698148 3.083874 2.629237 15 H 3.406354 3.691436 4.220619 3.682419 2.643419 16 N 1.504444 2.127432 2.124205 2.121105 1.503842 17 O 2.893734 3.246186 3.884520 2.550114 3.696181 18 H 3.016067 3.124714 4.067927 2.542110 4.203472 6 7 8 9 10 6 H 0.000000 7 H 1.787935 0.000000 8 H 1.783999 1.783222 0.000000 9 C 3.415516 2.705910 2.683573 0.000000 10 H 3.667258 2.430386 2.963030 1.090546 0.000000 11 H 4.228144 3.668082 3.694117 1.088746 1.785705 12 H 3.707945 3.108079 2.487050 1.090053 1.786562 13 C 2.715167 2.674468 3.432243 2.489074 2.727196 14 H 2.399975 2.934953 3.642010 3.408667 3.681574 15 H 3.029544 2.371844 3.625861 2.647747 2.423634 16 N 2.129228 2.127611 2.123745 1.509164 2.127904 17 O 3.985107 3.941641 4.512750 2.854416 3.235324 18 H 4.284522 4.591370 5.015533 3.623746 4.132007 11 12 13 14 15 11 H 0.000000 12 H 1.792619 0.000000 13 C 2.661303 3.437922 0.000000 14 H 3.665207 4.231360 1.094140 0.000000 15 H 2.944967 3.654313 1.092792 1.795295 0.000000 16 N 2.122370 2.126252 1.552789 2.131238 2.116743 17 O 2.459101 3.833405 1.373662 2.082707 2.025269 18 H 3.198059 4.506087 1.947252 2.200926 2.775805 16 17 18 16 N 0.000000 17 O 2.407686 0.000000 18 H 2.950691 0.966769 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): 4.5529043 2.6799698 2.6732613 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35135 -14.63752 -10.47075 -10.41274 -10.41100 Alpha occ. eigenvalues -- -10.40421 -1.24407 -1.17542 -0.92493 -0.91952 Alpha occ. eigenvalues -- -0.90391 -0.80331 -0.73460 -0.70802 -0.69723 Alpha occ. eigenvalues -- -0.66949 -0.63563 -0.60347 -0.59486 -0.58372 Alpha occ. eigenvalues -- -0.57763 -0.57479 -0.57242 -0.52930 -0.48770 Alpha virt. eigenvalues -- -0.12465 -0.09724 -0.06801 -0.06445 -0.06157 Alpha virt. eigenvalues -- -0.05050 -0.02883 -0.02512 -0.01879 -0.01191 Alpha virt. eigenvalues -- 0.00020 0.00592 0.01066 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07482 0.29054 0.29676 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33223 0.37270 0.42194 0.43045 Alpha virt. eigenvalues -- 0.46478 0.53783 0.54782 0.56256 0.58448 Alpha virt. eigenvalues -- 0.59615 0.62409 0.64454 0.66445 0.66774 Alpha virt. eigenvalues -- 0.68397 0.69451 0.70824 0.72210 0.73159 Alpha virt. eigenvalues -- 0.74009 0.74211 0.75663 0.77510 0.78093 Alpha virt. eigenvalues -- 0.83375 0.89910 0.99057 1.03816 1.06064 Alpha virt. eigenvalues -- 1.19281 1.26036 1.26823 1.27819 1.30631 Alpha virt. eigenvalues -- 1.31439 1.42936 1.43224 1.55151 1.60217 Alpha virt. eigenvalues -- 1.60804 1.62949 1.63729 1.64958 1.65635 Alpha virt. eigenvalues -- 1.68987 1.69900 1.72327 1.82395 1.82527 Alpha virt. eigenvalues -- 1.83682 1.85775 1.86321 1.87871 1.89281 Alpha virt. eigenvalues -- 1.90809 1.91289 1.91709 1.93148 1.93502 Alpha virt. eigenvalues -- 2.05332 2.11108 2.11943 2.14371 2.20427 Alpha virt. eigenvalues -- 2.22420 2.23098 2.27091 2.39931 2.40658 Alpha virt. eigenvalues -- 2.41737 2.44833 2.45104 2.46117 2.47689 Alpha virt. eigenvalues -- 2.48929 2.50525 2.53015 2.63695 2.66898 Alpha virt. eigenvalues -- 2.68458 2.70198 2.73445 2.74434 2.74767 Alpha virt. eigenvalues -- 2.76823 2.81849 2.97620 3.03966 3.04953 Alpha virt. eigenvalues -- 3.06833 3.21007 3.22187 3.22351 3.23883 Alpha virt. eigenvalues -- 3.25621 3.28277 3.31120 3.33321 3.79726 Alpha virt. eigenvalues -- 3.98781 4.31192 4.33456 4.34016 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942853 0.387536 0.392175 0.386622 -0.042148 -0.003097 2 H 0.387536 0.514726 -0.023161 -0.023886 -0.003173 0.003275 3 H 0.392175 -0.023161 0.493641 -0.021887 -0.002640 -0.000391 4 H 0.386622 -0.023886 -0.021887 0.498382 0.004103 0.000037 5 C -0.042148 -0.003173 -0.002640 0.004103 4.920505 0.389141 6 H -0.003097 0.003275 -0.000391 0.000037 0.389141 0.506264 7 H 0.004072 0.000004 0.000011 -0.000187 0.389727 -0.023640 8 H -0.003456 -0.000341 0.002950 -0.000055 0.391287 -0.023212 9 C -0.046631 0.003938 -0.003375 -0.002795 -0.043549 0.003939 10 H 0.003874 -0.000202 0.000018 0.000042 -0.002701 0.000043 11 H -0.003009 0.000014 -0.000307 0.003212 0.003707 -0.000182 12 H -0.003247 0.000050 0.003405 -0.000542 -0.003301 -0.000009 13 C -0.033103 -0.002093 0.003676 -0.003714 -0.035537 -0.003337 14 H -0.005391 0.003617 -0.000039 0.000186 0.000339 0.003930 15 H 0.004594 -0.000034 -0.000145 0.000223 -0.000512 -0.000399 16 N 0.225048 -0.030494 -0.028535 -0.032503 0.232318 -0.029731 17 O -0.000065 -0.000481 0.000202 0.010526 0.002113 0.000025 18 H 0.001984 -0.000044 -0.000018 0.000209 -0.000082 -0.000013 7 8 9 10 11 12 1 C 0.004072 -0.003456 -0.046631 0.003874 -0.003009 -0.003247 2 H 0.000004 -0.000341 0.003938 -0.000202 0.000014 0.000050 3 H 0.000011 0.002950 -0.003375 0.000018 -0.000307 0.003405 4 H -0.000187 -0.000055 -0.002795 0.000042 0.003212 -0.000542 5 C 0.389727 0.391287 -0.043549 -0.002701 0.003707 -0.003301 6 H -0.023640 -0.023212 0.003939 0.000043 -0.000182 -0.000009 7 H 0.501383 -0.023129 -0.003413 0.003244 0.000016 -0.000318 8 H -0.023129 0.496955 -0.002436 -0.000522 0.000007 0.003102 9 C -0.003413 -0.002436 4.938321 0.389084 0.389099 0.391114 10 H 0.003244 -0.000522 0.389084 0.506093 -0.021549 -0.024004 11 H 0.000016 0.000007 0.389099 -0.021549 0.474034 -0.022318 12 H -0.000318 0.003102 0.391114 -0.024004 -0.022318 0.505143 13 C -0.002560 0.002796 -0.039772 -0.002215 -0.005793 0.003543 14 H -0.000734 -0.000069 0.004341 -0.000023 0.000338 -0.000158 15 H 0.004645 -0.000248 -0.004792 0.003712 -0.000242 -0.000043 16 N -0.029918 -0.027542 0.234238 -0.030271 -0.028627 -0.029308 17 O 0.000046 -0.000081 -0.004490 -0.000239 0.011039 0.000073 18 H 0.000004 0.000003 0.000024 0.000003 -0.000289 -0.000005 13 14 15 16 17 18 1 C -0.033103 -0.005391 0.004594 0.225048 -0.000065 0.001984 2 H -0.002093 0.003617 -0.000034 -0.030494 -0.000481 -0.000044 3 H 0.003676 -0.000039 -0.000145 -0.028535 0.000202 -0.000018 4 H -0.003714 0.000186 0.000223 -0.032503 0.010526 0.000209 5 C -0.035537 0.000339 -0.000512 0.232318 0.002113 -0.000082 6 H -0.003337 0.003930 -0.000399 -0.029731 0.000025 -0.000013 7 H -0.002560 -0.000734 0.004645 -0.029918 0.000046 0.000004 8 H 0.002796 -0.000069 -0.000248 -0.027542 -0.000081 0.000003 9 C -0.039772 0.004341 -0.004792 0.234238 -0.004490 0.000024 10 H -0.002215 -0.000023 0.003712 -0.030271 -0.000239 0.000003 11 H -0.005793 0.000338 -0.000242 -0.028627 0.011039 -0.000289 12 H 0.003543 -0.000158 -0.000043 -0.029308 0.000073 -0.000005 13 C 4.733825 0.386393 0.402656 0.165657 0.274883 -0.025495 14 H 0.386393 0.556277 -0.033416 -0.039585 -0.025124 -0.011222 15 H 0.402656 -0.033416 0.530465 -0.048997 -0.037644 0.005457 16 N 0.165657 -0.039585 -0.048997 6.963302 -0.062504 0.000460 17 O 0.274883 -0.025124 -0.037644 -0.062504 8.022283 0.297558 18 H -0.025495 -0.011222 0.005457 0.000460 0.297558 0.377102 Mulliken charges: 1 1 C -0.208612 2 H 0.170751 3 H 0.184418 4 H 0.182026 5 C -0.199595 6 H 0.177355 7 H 0.180748 8 H 0.183989 9 C -0.202847 10 H 0.175612 11 H 0.200851 12 H 0.176823 13 C 0.180188 14 H 0.160340 15 H 0.174718 16 N -0.403008 17 O -0.488121 18 H 0.354365 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328583 5 C 0.342498 9 C 0.350439 13 C 0.515245 16 N -0.403008 17 O -0.133757 Electronic spatial extent (au): = 820.3423 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5989 Y= 2.9736 Z= 0.9394 Tot= 6.4088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7935 YY= -24.7605 ZZ= -32.8079 XY= -0.5253 XZ= 0.4082 YZ= -0.4809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3271 YY= 2.3601 ZZ= -5.6873 XY= -0.5253 XZ= 0.4082 YZ= -0.4809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.6787 YYY= -49.3664 ZZZ= 19.4872 XYY= 18.9953 XXY= -17.4042 XXZ= 3.2624 XZZ= 31.1882 YZZ= -11.8033 YYZ= 4.2116 XYZ= -2.1727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.8946 YYYY= -317.7499 ZZZZ= -218.9301 XXXY= 52.0162 XXXZ= -9.7128 YYYX= 57.4604 YYYZ= -16.5732 ZZZX= -16.4805 ZZZY= -25.8341 XXYY= -99.4310 XXZZ= -98.0013 YYZZ= -90.3251 XXYZ= -2.0627 YYXZ= 2.0311 ZZXY= 19.7814 N-N= 2.848980886519D+02 E-N=-1.231881072849D+03 KE= 2.866399807532D+02 1\1\GINC-CX1-29-16-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 15-Oct-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\[N(CH3 )3(CH2OH)]+ optimisation\\1,1\C,-2.4955912178,0.79182702,-0.0092515973 \H,-2.846545909,0.2726948213,0.8841461948\H,-2.8706059151,1.8153316116 ,-0.0112773467\H,-2.8272058693,0.274300124,-0.9081851198\C,-0.49821842 32,1.5307477122,1.2336738563\H,-0.8867838507,1.0242829302,2.1181576558 \H,0.5923397336,1.5156841757,1.2421273123\H,-0.8513720761,2.5620147799 ,1.2143987286\C,-0.492721683,1.5299092091,-1.2366603003\H,0.5943689236 ,1.6008726679,-1.1867648905\H,-0.7892056612,0.9486064178,-2.1081828366 \H,-0.9307893857,2.5274674708,-1.2711430141\C,-0.43356201,-0.624285572 4,0.0089053563\H,-0.7664343016,-1.0694870096,0.9513140148\H,0.65301189 79,-0.5079055523,0.0063889671\N,-0.991542433,0.8247654259,0.0008877636 \O,-0.8332533112,-1.3016087618,-1.1173389773\H,-1.5479069782,-1.922414 1,-0.921088997\\Version=ES64L-G09RevD.01\HF=-289.3947389\RMSD=6.283e-0 9\RMSF=1.726e-05\Dipole=-0.3647612,0.2890852,0.7009437\Quadrupole=2.47 36358,1.7547031,-4.2283389,-0.3905705,0.3034576,-0.3575589\PG=C01 [X(C 4H12N1O1)]\\@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 11 minutes 21.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 15:14:30 2013.