Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80300/Gau-4365.inp" -scrdir="/home/scan-user-1/run/80300/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4366. 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.5424902.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=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 -0.61682 -2.22002 -1.14055 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) -60.0059 estimate D2E/DX2 ! ! D38 D(15,13,17,18) 60.0012 estimate D2E/DX2 ! ! D39 D(16,13,17,18) 179.9995 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 -0.616823 -2.220021 -1.140546 --------------------------------------------------------------------- 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 3.783135 3.965737 4.794985 3.429578 4.477824 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 4.634652 4.634486 5.359686 3.783437 3.968016 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 3.428571 4.794698 1.970533 2.360020 2.360038 16 17 18 16 N 0.000000 17 O 2.444231 0.000000 18 H 3.281540 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): 4.4457343 2.5696205 2.5650177 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 280.7481784382 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= 5.13D-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) = -289.384339186 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33460 -14.64747 -10.47366 -10.41137 -10.40170 Alpha occ. eigenvalues -- -10.40169 -1.21641 -1.16190 -0.92101 -0.91651 Alpha occ. eigenvalues -- -0.90165 -0.80288 -0.71896 -0.69557 -0.69445 Alpha occ. eigenvalues -- -0.65829 -0.63239 -0.60698 -0.59079 -0.58451 Alpha occ. eigenvalues -- -0.57976 -0.57504 -0.57352 -0.53325 -0.45793 Alpha virt. eigenvalues -- -0.12259 -0.09391 -0.07145 -0.06722 -0.06108 Alpha virt. eigenvalues -- -0.05101 -0.03101 -0.02437 -0.01282 -0.00485 Alpha virt. eigenvalues -- -0.00296 0.00185 0.01199 0.02099 0.04102 Alpha virt. eigenvalues -- 0.05316 0.05372 0.28725 0.28926 0.29253 Alpha virt. eigenvalues -- 0.31525 0.31816 0.36483 0.43243 0.44133 Alpha virt. eigenvalues -- 0.47394 0.51672 0.55039 0.55407 0.59138 Alpha virt. eigenvalues -- 0.62705 0.63120 0.63739 0.67126 0.67908 Alpha virt. eigenvalues -- 0.69151 0.70011 0.71806 0.72577 0.74317 Alpha virt. eigenvalues -- 0.74665 0.75445 0.75910 0.79323 0.79953 Alpha virt. eigenvalues -- 0.84620 0.89121 1.00345 1.05409 1.10782 Alpha virt. eigenvalues -- 1.13133 1.25222 1.25680 1.27546 1.29314 Alpha virt. eigenvalues -- 1.29884 1.41026 1.43336 1.51985 1.58956 Alpha virt. eigenvalues -- 1.59414 1.60887 1.61256 1.63744 1.64975 Alpha virt. eigenvalues -- 1.65178 1.67242 1.76804 1.77091 1.83932 Alpha virt. eigenvalues -- 1.84618 1.85457 1.87152 1.88401 1.90038 Alpha virt. eigenvalues -- 1.91369 1.93902 1.94587 1.95182 1.96367 Alpha virt. eigenvalues -- 1.96663 2.11453 2.12396 2.16442 2.19990 Alpha virt. eigenvalues -- 2.22899 2.23494 2.34290 2.35233 2.39736 Alpha virt. eigenvalues -- 2.43172 2.44870 2.48421 2.49159 2.50400 Alpha virt. eigenvalues -- 2.51088 2.51633 2.55310 2.61653 2.68545 Alpha virt. eigenvalues -- 2.71182 2.72603 2.72811 2.75073 2.75903 Alpha virt. eigenvalues -- 2.76272 2.80409 3.00931 3.06518 3.09690 Alpha virt. eigenvalues -- 3.09961 3.21195 3.25797 3.26268 3.26560 Alpha virt. eigenvalues -- 3.27276 3.28964 3.34110 3.34971 3.79057 Alpha virt. eigenvalues -- 3.93617 4.29801 4.32512 4.33970 4.34332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918216 0.390385 0.392197 0.392907 -0.038662 -0.002738 2 H 0.390385 0.503581 -0.025650 -0.022595 -0.002483 0.002769 3 H 0.392197 -0.025650 0.501973 -0.023681 -0.002711 -0.000353 4 H 0.392907 -0.022595 -0.023681 0.467520 0.003118 0.000001 5 C -0.038662 -0.002483 -0.002711 0.003118 4.899949 0.391243 6 H -0.002738 0.002769 -0.000353 0.000001 0.391243 0.497339 7 H 0.003563 -0.000010 0.000032 -0.000152 0.391238 -0.024961 8 H -0.002478 -0.000322 0.002625 0.000022 0.394296 -0.023852 9 C -0.042269 0.003405 -0.002664 -0.002094 -0.038663 0.003563 10 H 0.003406 -0.000172 0.000022 0.000032 -0.002485 -0.000009 11 H -0.002102 0.000032 -0.000349 0.002508 0.003118 -0.000152 12 H -0.002658 0.000022 0.002578 -0.000352 -0.002710 0.000031 13 C -0.036274 -0.001882 0.003411 -0.004316 -0.035973 -0.002367 14 H -0.006857 0.003578 -0.000044 -0.000133 -0.001004 0.003781 15 H 0.004359 -0.000081 -0.000113 0.000219 -0.001014 -0.000647 16 N 0.228346 -0.027043 -0.026899 -0.025498 0.238081 -0.027017 17 O 0.000292 -0.000624 0.000131 0.007810 0.001421 -0.000007 18 H 0.000064 -0.000015 0.000000 -0.000196 -0.000096 -0.000002 7 8 9 10 11 12 1 C 0.003563 -0.002478 -0.042269 0.003406 -0.002102 -0.002658 2 H -0.000010 -0.000322 0.003405 -0.000172 0.000032 0.000022 3 H 0.000032 0.002625 -0.002664 0.000022 -0.000349 0.002578 4 H -0.000152 0.000022 -0.002094 0.000032 0.002508 -0.000352 5 C 0.391238 0.394296 -0.038663 -0.002485 0.003118 -0.002710 6 H -0.024961 -0.023852 0.003563 -0.000009 -0.000152 0.000031 7 H 0.497340 -0.023851 -0.002748 0.002773 0.000001 -0.000351 8 H -0.023851 0.487221 -0.002467 -0.000324 0.000022 0.002621 9 C -0.002748 -0.002467 4.918283 0.390381 0.392891 0.392212 10 H 0.002773 -0.000324 0.390381 0.503606 -0.022607 -0.025644 11 H 0.000001 0.000022 0.392891 -0.022607 0.467512 -0.023671 12 H -0.000351 0.002621 0.392212 -0.025644 -0.023671 0.501910 13 C -0.002363 0.002994 -0.036269 -0.001886 -0.004319 0.003411 14 H -0.000650 -0.000071 0.004357 -0.000082 0.000222 -0.000113 15 H 0.003784 -0.000072 -0.006847 0.003575 -0.000137 -0.000044 16 N -0.027017 -0.025260 0.228390 -0.027049 -0.025506 -0.026893 17 O -0.000007 -0.000047 0.000247 -0.000619 0.007843 0.000130 18 H -0.000002 0.000002 0.000065 -0.000015 -0.000197 0.000000 13 14 15 16 17 18 1 C -0.036274 -0.006857 0.004359 0.228346 0.000292 0.000064 2 H -0.001882 0.003578 -0.000081 -0.027043 -0.000624 -0.000015 3 H 0.003411 -0.000044 -0.000113 -0.026899 0.000131 0.000000 4 H -0.004316 -0.000133 0.000219 -0.025498 0.007810 -0.000196 5 C -0.035973 -0.001004 -0.001014 0.238081 0.001421 -0.000096 6 H -0.002367 0.003781 -0.000647 -0.027017 -0.000007 -0.000002 7 H -0.002363 -0.000650 0.003784 -0.027017 -0.000007 -0.000002 8 H 0.002994 -0.000071 -0.000072 -0.025260 -0.000047 0.000002 9 C -0.036269 0.004357 -0.006847 0.228390 0.000247 0.000065 10 H -0.001886 -0.000082 0.003575 -0.027049 -0.000619 -0.000015 11 H -0.004319 0.000222 -0.000137 -0.025506 0.007843 -0.000197 12 H 0.003411 -0.000113 -0.000044 -0.026893 0.000130 0.000000 13 C 4.718540 0.381403 0.381412 0.217688 0.241121 -0.017421 14 H 0.381403 0.572848 -0.044114 -0.034502 -0.035332 -0.002033 15 H 0.381412 -0.044114 0.572834 -0.034492 -0.035316 -0.002032 16 N 0.217688 -0.034502 -0.034492 6.862340 -0.043370 0.003712 17 O 0.241121 -0.035332 -0.035316 -0.043370 8.082709 0.298689 18 H -0.017421 -0.002033 -0.002032 0.003712 0.298689 0.359514 Mulliken charges: 1 1 C -0.199697 2 H 0.177104 3 H 0.179498 4 H 0.204879 5 C -0.196663 6 H 0.183379 7 H 0.183381 8 H 0.188941 9 C -0.199772 10 H 0.177096 11 H 0.204892 12 H 0.179521 13 C 0.193090 14 H 0.158745 15 H 0.158726 16 N -0.428010 17 O -0.525071 18 H 0.359962 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.361783 5 C 0.359037 9 C 0.361738 13 C 0.510561 16 N -0.428010 17 O -0.165109 Electronic spatial extent (au): = 848.2281 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9525 Y= 2.8922 Z= 0.7264 Tot= 4.9512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2153 YY= -21.6919 ZZ= -31.7540 XY= -4.7486 XZ= -1.3738 YZ= 0.8392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3282 YY= 5.1952 ZZ= -4.8670 XY= -4.7486 XZ= -1.3738 YZ= 0.8392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.7947 YYY= -57.1725 ZZZ= 19.5578 XYY= 26.4081 XXY= -7.9463 XXZ= 7.6461 XZZ= 33.0828 YZZ= -12.6603 YYZ= 0.1748 XYZ= 1.1654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.8665 YYYY= -303.3177 ZZZZ= -222.4501 XXXY= 34.5528 XXXZ= -17.9462 YYYX= 47.6255 YYYZ= -4.8865 ZZZX= -18.6652 ZZZY= -25.2790 XXYY= -120.8328 XXZZ= -103.9881 YYZZ= -84.2303 XXYZ= -11.2471 YYXZ= -4.0407 ZZXY= 16.8641 N-N= 2.807481784382D+02 E-N=-1.223753309400D+03 KE= 2.865556369229D+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 0.018810562 -0.000665830 -0.002096846 2 1 -0.001420764 -0.007416990 0.012902257 3 1 -0.000707198 0.014929345 0.000381616 4 1 -0.000504180 -0.007876263 -0.011781746 5 6 -0.005696526 -0.014744721 -0.017797488 6 1 -0.006504649 -0.008670062 0.010224485 7 1 0.014609023 -0.001194107 -0.002671466 8 1 -0.006717235 0.012413330 -0.003796418 9 6 -0.007666725 -0.010129574 0.014199510 10 1 0.014498587 -0.001706204 0.003134557 11 1 -0.005741462 -0.009732833 -0.008599202 12 1 -0.006503193 0.012910752 0.003855361 13 6 0.007560815 -0.023296295 -0.001123714 14 1 0.001474419 0.011230485 -0.008402221 15 1 -0.012666474 0.006279315 0.000255670 16 7 -0.003908846 -0.001159930 -0.007110842 17 8 -0.002593381 0.035481373 0.016273434 18 1 0.003677225 -0.006651791 0.002153052 ------------------------------------------------------------------- Cartesian Forces: Max 0.035481373 RMS 0.010454958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029379683 RMS 0.008194975 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=-1.95618813D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06810545 RMS(Int)= 0.00197148 Iteration 2 RMS(Cart)= 0.00187400 RMS(Int)= 0.00087675 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00087674 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01450 0.00000 0.03701 0.03701 2.05902 R2 2.02201 0.01431 0.00000 0.03653 0.03653 2.05854 R3 2.02201 0.01350 0.00000 0.03445 0.03445 2.05645 R4 2.91018 -0.01618 0.00000 -0.05309 -0.05309 2.85709 R5 2.02201 0.01461 0.00000 0.03727 0.03727 2.05928 R6 2.02201 0.01461 0.00000 0.03728 0.03728 2.05929 R7 2.02201 0.01394 0.00000 0.03557 0.03557 2.05758 R8 2.91018 -0.01865 0.00000 -0.06119 -0.06119 2.84898 R9 2.02201 0.01450 0.00000 0.03701 0.03701 2.05901 R10 2.02201 0.01352 0.00000 0.03451 0.03451 2.05651 R11 2.02201 0.01434 0.00000 0.03659 0.03659 2.05860 R12 2.91018 -0.01617 0.00000 -0.05305 -0.05305 2.85713 R13 2.11110 -0.01249 0.00000 -0.03695 -0.03695 2.07415 R14 2.11109 -0.01252 0.00000 -0.03702 -0.03702 2.07407 R15 2.91018 -0.02258 0.00000 -0.07408 -0.07408 2.83610 R16 2.70231 -0.02938 0.00000 -0.06841 -0.06841 2.63390 R17 1.81414 0.00755 0.00000 0.01314 0.01314 1.82728 A1 1.91063 0.00389 0.00000 0.02124 0.02095 1.93158 A2 1.91063 0.00372 0.00000 0.01947 0.01915 1.92979 A3 1.91063 -0.00351 0.00000 -0.02040 -0.02068 1.88995 A4 1.91063 0.00469 0.00000 0.02781 0.02753 1.93816 A5 1.91063 -0.00443 0.00000 -0.02404 -0.02431 1.88632 A6 1.91063 -0.00436 0.00000 -0.02408 -0.02437 1.88627 A7 1.91063 0.00310 0.00000 0.02053 0.02048 1.93111 A8 1.91063 0.00363 0.00000 0.01855 0.01825 1.92888 A9 1.91063 -0.00259 0.00000 -0.01362 -0.01379 1.89684 A10 1.91063 0.00362 0.00000 0.01857 0.01827 1.92891 A11 1.91063 -0.00253 0.00000 -0.01323 -0.01339 1.89724 A12 1.91063 -0.00524 0.00000 -0.03080 -0.03109 1.87955 A13 1.91063 0.00371 0.00000 0.01944 0.01913 1.92977 A14 1.91063 0.00383 0.00000 0.02089 0.02061 1.93124 A15 1.91063 -0.00345 0.00000 -0.02004 -0.02032 1.89032 A16 1.91063 0.00464 0.00000 0.02752 0.02724 1.93787 A17 1.91063 -0.00437 0.00000 -0.02414 -0.02442 1.88622 A18 1.91063 -0.00436 0.00000 -0.02368 -0.02394 1.88669 A19 1.88832 0.00117 0.00000 0.03734 0.03498 1.92330 A20 1.88829 0.00064 0.00000 -0.01895 -0.01821 1.87008 A21 1.93251 0.01178 0.00000 0.05854 0.05468 1.98719 A22 1.88831 0.00059 0.00000 -0.01927 -0.01852 1.86979 A23 1.93257 0.01182 0.00000 0.05877 0.05490 1.98747 A24 1.93230 -0.02590 0.00000 -0.11649 -0.11721 1.81509 A25 1.91063 0.00098 0.00000 0.00961 0.00955 1.92019 A26 1.91063 -0.00073 0.00000 -0.00050 -0.00058 1.91005 A27 1.91063 0.00018 0.00000 -0.00262 -0.00259 1.90804 A28 1.91063 0.00103 0.00000 0.01004 0.00999 1.92062 A29 1.91063 -0.00162 0.00000 -0.01386 -0.01383 1.89681 A30 1.91063 0.00016 0.00000 -0.00267 -0.00264 1.90799 A31 1.91114 -0.00422 0.00000 -0.02351 -0.02351 1.88763 D1 -1.04914 0.00098 0.00000 0.01584 0.01585 -1.03329 D2 3.13965 -0.00044 0.00000 -0.00203 -0.00202 3.13764 D3 1.04526 -0.00029 0.00000 0.00315 0.00315 1.04840 D4 1.04526 0.00089 0.00000 0.01465 0.01465 1.05991 D5 -1.04914 -0.00053 0.00000 -0.00323 -0.00322 -1.05235 D6 3.13965 -0.00039 0.00000 0.00195 0.00195 -3.14159 D7 3.13965 0.00124 0.00000 0.01924 0.01923 -3.12430 D8 1.04526 -0.00017 0.00000 0.00137 0.00137 1.04662 D9 -1.04914 -0.00003 0.00000 0.00654 0.00653 -1.04261 D10 1.04682 -0.00050 0.00000 -0.01003 -0.01001 1.03682 D11 3.14122 -0.00016 0.00000 0.00139 0.00151 -3.14046 D12 -1.04757 -0.00033 0.00000 -0.00422 -0.00415 -1.05172 D13 3.14122 0.00016 0.00000 -0.00133 -0.00144 3.13978 D14 -1.04757 0.00050 0.00000 0.01009 0.01007 -1.03750 D15 1.04682 0.00033 0.00000 0.00448 0.00442 1.05124 D16 -1.04757 -0.00016 0.00000 -0.00555 -0.00560 -1.05317 D17 1.04682 0.00018 0.00000 0.00587 0.00592 1.05274 D18 3.14122 0.00001 0.00000 0.00026 0.00026 3.14148 D19 3.14134 0.00042 0.00000 0.00186 0.00185 -3.14000 D20 1.04694 -0.00097 0.00000 -0.01575 -0.01576 1.03119 D21 -1.04745 0.00029 0.00000 -0.00329 -0.00329 -1.05074 D22 -1.04745 0.00017 0.00000 -0.00138 -0.00138 -1.04883 D23 3.14134 -0.00122 0.00000 -0.01899 -0.01898 3.12236 D24 1.04694 0.00004 0.00000 -0.00652 -0.00651 1.04044 D25 1.04694 0.00051 0.00000 0.00304 0.00303 1.04998 D26 -1.04745 -0.00088 0.00000 -0.01457 -0.01457 -1.06202 D27 3.14134 0.00038 0.00000 -0.00210 -0.00210 3.13924 D28 -1.07372 0.00069 0.00000 0.00986 0.00890 -1.06482 D29 1.02067 0.00100 0.00000 0.01153 0.01060 1.03127 D30 3.11507 0.00137 0.00000 0.01371 0.01280 3.12787 D31 -3.11568 -0.00135 0.00000 -0.01375 -0.01284 -3.12852 D32 -1.02129 -0.00104 0.00000 -0.01208 -0.01114 -1.03243 D33 1.07311 -0.00067 0.00000 -0.00991 -0.00894 1.06416 D34 1.04685 -0.00034 0.00000 -0.00199 -0.00202 1.04483 D35 3.14124 -0.00002 0.00000 -0.00031 -0.00032 3.14092 D36 -1.04755 0.00034 0.00000 0.00186 0.00188 -1.04567 D37 -1.04730 -0.00847 0.00000 -0.06186 -0.06526 -1.11256 D38 1.04722 0.00848 0.00000 0.06186 0.06527 1.11249 D39 3.14158 -0.00001 0.00000 -0.00013 -0.00014 3.14145 Item Value Threshold Converged? Maximum Force 0.029380 0.000450 NO RMS Force 0.008195 0.000300 NO Maximum Displacement 0.310146 0.001800 NO RMS Displacement 0.068385 0.001200 NO Predicted change in Energy=-1.057477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501347 0.803441 -0.005040 2 1 0 -2.843537 0.295508 0.896127 3 1 0 -2.850890 1.835041 -0.021265 4 1 0 -2.827068 0.266377 -0.893696 5 6 0 -0.489644 1.535306 1.234622 6 1 0 -0.863893 1.016116 2.116595 7 1 0 0.600000 1.533404 1.221169 8 1 0 -0.869933 2.555041 1.202037 9 6 0 -0.485910 1.515845 -1.239424 10 1 0 0.603380 1.516234 -1.214155 11 1 0 -0.848064 0.963907 -2.104593 12 1 0 -0.870649 2.535003 -1.236781 13 6 0 -0.477238 -0.590045 0.027429 14 1 0 -0.850776 -1.055431 0.948621 15 1 0 0.618772 -0.535609 0.047867 16 7 0 -0.989570 0.820420 0.005020 17 8 0 -0.992367 -1.154391 -1.138260 18 1 0 -0.695691 -2.073541 -1.184590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089584 0.000000 3 H 1.089330 1.792156 0.000000 4 H 1.088229 1.790135 1.795107 0.000000 5 C 2.473730 2.681883 2.691204 3.406387 0.000000 6 H 2.688461 2.434710 3.031377 3.671242 1.089723 7 H 3.413911 3.673689 3.680119 4.221707 1.089729 8 H 2.680792 3.015656 2.437018 3.668849 1.088825 9 C 2.468443 3.407082 2.679352 2.676139 2.474126 10 H 3.407251 4.221931 3.668325 3.665080 2.681711 11 H 2.677165 3.665105 3.018351 2.422659 3.406658 12 H 2.678557 3.668368 2.426681 3.015286 2.693027 13 C 2.457615 2.671743 3.393764 2.665263 2.444297 14 H 2.662566 2.408088 3.646362 3.007829 2.631374 15 H 3.395732 3.660312 4.202774 3.661084 2.631665 16 N 1.511906 2.122922 2.120061 2.119211 1.507617 17 O 2.719249 3.109304 3.693032 2.333350 3.621846 18 H 3.595658 3.815104 4.612507 3.178459 4.349577 6 7 8 9 10 6 H 0.000000 7 H 1.792305 0.000000 8 H 1.790179 1.790199 0.000000 9 C 3.414010 2.689615 2.681069 0.000000 10 H 3.673814 2.435387 3.014590 1.089583 0.000000 11 H 4.221541 3.671773 3.669603 1.088260 1.790149 12 H 3.681330 3.034391 2.438900 1.089364 1.791972 13 C 2.663433 2.663550 3.380159 2.457593 2.673140 14 H 2.378159 2.980118 3.619404 3.395899 3.661370 15 H 2.980903 2.378615 3.619457 2.661936 2.408941 16 N 2.124345 2.124641 2.110941 1.511930 2.123213 17 O 3.914293 3.914944 4.387694 2.719724 3.111978 18 H 4.524610 4.525102 5.210577 3.595929 3.817715 11 12 13 14 15 11 H 0.000000 12 H 1.794979 0.000000 13 C 2.664169 3.393954 0.000000 14 H 3.660581 4.203283 1.097593 0.000000 15 H 3.005535 3.646553 1.097552 1.800318 0.000000 16 N 2.119217 2.120379 1.500799 2.104391 2.104142 17 O 2.332769 3.692716 1.393798 2.094019 2.094172 18 H 3.177375 4.612159 1.928074 2.368795 2.368965 16 17 18 16 N 0.000000 17 O 2.281880 0.000000 18 H 3.142697 0.966954 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): 4.5995039 2.7893721 2.7826098 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.4980825994 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= 4.54D-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= -0.006149 0.018613 0.000807 Rot= 0.999994 -0.002795 -0.000991 0.001728 Ang= -0.39 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) = -289.392319686 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000695217 0.000988658 -0.000851054 2 1 -0.001196871 0.000249013 0.000299985 3 1 -0.000743034 0.000006537 0.000432729 4 1 -0.000954720 0.000487920 0.001233055 5 6 -0.001823526 -0.000702395 -0.003364654 6 1 0.000196836 0.000792795 0.001018032 7 1 0.000391346 0.000848249 0.000898806 8 1 0.000873108 0.000922158 0.001947521 9 6 -0.001413676 0.000194711 0.000441826 10 1 0.000531324 0.000852195 -0.000759813 11 1 0.001086588 0.001230034 -0.000012086 12 1 0.000604438 0.000489804 -0.000379947 13 6 -0.002795448 -0.001761164 -0.005542196 14 1 0.000403769 -0.000445470 -0.000302298 15 1 -0.000167012 -0.000616639 0.000026956 16 7 -0.000171867 0.006606217 0.003495252 17 8 0.006012629 -0.008172309 0.005061683 18 1 -0.001529101 -0.001970314 -0.003643796 ------------------------------------------------------------------- Cartesian Forces: Max 0.008172309 RMS 0.002296567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015250062 RMS 0.002646127 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= -7.98D-03 DEPred=-1.06D-02 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3220D-01 Trust test= 7.55D-01 RLast= 2.77D-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 0.01295 Eigenvalues --- 0.04632 0.04784 0.04813 0.05849 0.05864 Eigenvalues --- 0.05953 0.05957 0.05962 0.05963 0.05978 Eigenvalues --- 0.06383 0.10486 0.13187 0.14306 0.14445 Eigenvalues --- 0.15798 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16646 Eigenvalues --- 0.24282 0.27769 0.28519 0.28519 0.31130 Eigenvalues --- 0.31855 0.33513 0.36929 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38029 0.41308 0.55357 RFO step: Lambda=-1.25107308D-03 EMin= 2.29999816D-03 Quartic linear search produced a step of -0.17268. Iteration 1 RMS(Cart)= 0.03042188 RMS(Int)= 0.00039486 Iteration 2 RMS(Cart)= 0.00044086 RMS(Int)= 0.00015372 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00051 -0.00639 0.01077 0.00437 2.06339 R2 2.05854 0.00024 -0.00631 0.01005 0.00374 2.06228 R3 2.05645 -0.00096 -0.00595 0.00685 0.00090 2.05735 R4 2.85709 0.00217 0.00917 -0.00795 0.00121 2.85830 R5 2.05928 0.00038 -0.00644 0.01055 0.00411 2.06339 R6 2.05929 0.00038 -0.00644 0.01055 0.00412 2.06341 R7 2.05758 0.00050 -0.00614 0.01038 0.00423 2.06182 R8 2.84898 0.00117 0.01057 -0.01302 -0.00245 2.84653 R9 2.05901 0.00052 -0.00639 0.01078 0.00439 2.06341 R10 2.05651 -0.00098 -0.00596 0.00683 0.00087 2.05738 R11 2.05860 0.00024 -0.00632 0.01007 0.00375 2.06235 R12 2.85713 0.00213 0.00916 -0.00807 0.00109 2.85822 R13 2.07415 -0.00020 0.00638 -0.01030 -0.00392 2.07023 R14 2.07407 -0.00020 0.00639 -0.01031 -0.00392 2.07015 R15 2.83610 0.01278 0.01279 0.01705 0.02984 2.86594 R16 2.63390 0.00126 0.01181 -0.01513 -0.00332 2.63058 R17 1.82728 0.00158 -0.00227 0.00567 0.00340 1.83068 A1 1.93158 -0.00115 -0.00362 -0.00258 -0.00614 1.92544 A2 1.92979 -0.00118 -0.00331 0.00048 -0.00278 1.92700 A3 1.88995 0.00114 0.00357 -0.00109 0.00253 1.89248 A4 1.93816 -0.00085 -0.00475 0.00531 0.00060 1.93876 A5 1.88632 0.00049 0.00420 -0.00518 -0.00094 1.88538 A6 1.88627 0.00172 0.00421 0.00289 0.00714 1.89341 A7 1.93111 -0.00110 -0.00354 0.00043 -0.00311 1.92800 A8 1.92888 -0.00187 -0.00315 -0.00439 -0.00751 1.92137 A9 1.89684 0.00109 0.00238 0.00152 0.00391 1.90075 A10 1.92891 -0.00186 -0.00316 -0.00437 -0.00750 1.92141 A11 1.89724 0.00107 0.00231 0.00156 0.00388 1.90113 A12 1.87955 0.00289 0.00537 0.00559 0.01099 1.89053 A13 1.92977 -0.00118 -0.00330 0.00049 -0.00278 1.92699 A14 1.93124 -0.00115 -0.00356 -0.00269 -0.00620 1.92504 A15 1.89032 0.00113 0.00351 -0.00101 0.00254 1.89286 A16 1.93787 -0.00085 -0.00470 0.00523 0.00057 1.93844 A17 1.88622 0.00172 0.00422 0.00290 0.00715 1.89337 A18 1.88669 0.00049 0.00413 -0.00507 -0.00089 1.88580 A19 1.92330 0.00100 -0.00604 -0.00078 -0.00665 1.91665 A20 1.87008 -0.00328 0.00314 -0.01533 -0.01241 1.85767 A21 1.98719 -0.00440 -0.00944 0.00153 -0.00730 1.97990 A22 1.86979 -0.00333 0.00320 -0.01585 -0.01287 1.85692 A23 1.98747 -0.00441 -0.00948 0.00134 -0.00750 1.97997 A24 1.81509 0.01525 0.02024 0.02803 0.04838 1.86347 A25 1.92019 -0.00068 -0.00165 -0.00880 -0.01042 1.90977 A26 1.91005 0.00003 0.00010 0.00269 0.00259 1.91264 A27 1.90804 0.00087 0.00045 0.01212 0.01246 1.92050 A28 1.92062 -0.00066 -0.00172 -0.00865 -0.01035 1.91027 A29 1.89681 -0.00035 0.00239 -0.00885 -0.00638 1.89042 A30 1.90799 0.00082 0.00046 0.01171 0.01206 1.92005 A31 1.88763 0.00754 0.00406 0.03179 0.03585 1.92348 D1 -1.03329 -0.00005 -0.00274 0.02636 0.02364 -1.00965 D2 3.13764 0.00118 0.00035 0.04089 0.04125 -3.10430 D3 1.04840 -0.00036 -0.00054 0.01762 0.01707 1.06547 D4 1.05991 -0.00050 -0.00253 0.01971 0.01719 1.07710 D5 -1.05235 0.00072 0.00056 0.03424 0.03480 -1.01755 D6 -3.14159 -0.00082 -0.00034 0.01097 0.01062 -3.13097 D7 -3.12430 -0.00026 -0.00332 0.02475 0.02144 -3.10286 D8 1.04662 0.00096 -0.00024 0.03929 0.03905 1.08568 D9 -1.04261 -0.00057 -0.00113 0.01602 0.01487 -1.02774 D10 1.03682 0.00044 0.00173 0.00203 0.00376 1.04057 D11 -3.14046 -0.00038 -0.00026 -0.00578 -0.00605 3.13667 D12 -1.05172 0.00001 0.00072 -0.00208 -0.00137 -1.05309 D13 3.13978 0.00039 0.00025 0.00437 0.00463 -3.13878 D14 -1.03750 -0.00044 -0.00174 -0.00344 -0.00518 -1.04267 D15 1.05124 -0.00005 -0.00076 0.00026 -0.00050 1.05074 D16 -1.05317 0.00041 0.00097 0.00323 0.00420 -1.04897 D17 1.05274 -0.00041 -0.00102 -0.00459 -0.00561 1.04713 D18 3.14148 -0.00002 -0.00004 -0.00089 -0.00093 3.14055 D19 -3.14000 -0.00118 -0.00032 -0.03923 -0.03956 3.10363 D20 1.03119 0.00005 0.00272 -0.02461 -0.02190 1.00929 D21 -1.05074 0.00038 0.00057 -0.01571 -0.01513 -1.06587 D22 -1.04883 -0.00097 0.00024 -0.03757 -0.03733 -1.08616 D23 3.12236 0.00027 0.00328 -0.02294 -0.01968 3.10269 D24 1.04044 0.00060 0.00112 -0.01405 -0.01291 1.02753 D25 1.04998 -0.00073 -0.00052 -0.03254 -0.03307 1.01691 D26 -1.06202 0.00051 0.00252 -0.01792 -0.01541 -1.07743 D27 3.13924 0.00084 0.00036 -0.00902 -0.00865 3.13060 D28 -1.06482 -0.00060 -0.00154 0.00014 -0.00112 -1.06594 D29 1.03127 -0.00113 -0.00183 -0.00867 -0.01028 1.02099 D30 3.12787 -0.00165 -0.00221 -0.01755 -0.01959 3.10828 D31 -3.12852 0.00164 0.00222 0.01713 0.01917 -3.10935 D32 -1.03243 0.00112 0.00192 0.00832 0.01001 -1.02242 D33 1.06416 0.00059 0.00154 -0.00056 0.00071 1.06487 D34 1.04483 0.00054 0.00035 0.00887 0.00928 1.05411 D35 3.14092 0.00001 0.00005 0.00006 0.00012 3.14104 D36 -1.04567 -0.00051 -0.00032 -0.00882 -0.00919 -1.05486 D37 -1.11256 0.00325 0.01127 -0.00079 0.01108 -1.10148 D38 1.11249 -0.00323 -0.01127 0.00068 -0.01118 1.10130 D39 3.14145 -0.00002 0.00002 -0.00041 -0.00039 3.14106 Item Value Threshold Converged? Maximum Force 0.015250 0.000450 NO RMS Force 0.002646 0.000300 NO Maximum Displacement 0.134921 0.001800 NO RMS Displacement 0.030329 0.001200 NO Predicted change in Energy=-1.055225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509142 0.822669 -0.003114 2 1 0 -2.853225 0.335987 0.911758 3 1 0 -2.845052 1.860659 -0.029564 4 1 0 -2.857176 0.276005 -0.877931 5 6 0 -0.491804 1.524873 1.225403 6 1 0 -0.865849 1.004171 2.109262 7 1 0 0.600029 1.520794 1.213397 8 1 0 -0.862917 2.550767 1.209815 9 6 0 -0.490992 1.535862 -1.239122 10 1 0 0.600119 1.557182 -1.203271 11 1 0 -0.831391 0.991444 -2.118355 12 1 0 -0.890056 2.551571 -1.227831 13 6 0 -0.479440 -0.605524 0.014656 14 1 0 -0.849476 -1.055844 0.942260 15 1 0 0.613501 -0.537504 0.045074 16 7 0 -0.996600 0.820010 -0.006405 17 8 0 -0.964004 -1.225557 -1.133621 18 1 0 -0.660950 -2.144938 -1.170728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091899 0.000000 3 H 1.091310 1.791865 0.000000 4 H 1.088703 1.790699 1.797499 0.000000 5 C 2.464142 2.662354 2.688023 3.402744 0.000000 6 H 2.682441 2.414570 3.037334 3.663186 1.091901 7 H 3.410898 3.663293 3.678185 4.227933 1.091907 8 H 2.677233 2.992559 2.437451 3.675635 1.091066 9 C 2.471698 3.412643 2.666481 2.704908 2.464549 10 H 3.412828 4.229687 3.652244 3.701371 2.663043 11 H 2.705103 3.701220 3.028764 2.480788 3.403026 12 H 2.666547 3.652490 2.394830 3.028232 2.689065 13 C 2.481883 2.706675 3.417621 2.688388 2.450439 14 H 2.678999 2.439904 3.665073 3.019566 2.620725 15 H 3.406361 3.678630 4.209317 3.682300 2.620740 16 N 1.512548 2.127054 2.121382 2.125380 1.506320 17 O 2.803699 3.192358 3.779155 2.429849 3.654152 18 H 3.685896 3.911241 4.702910 3.281783 4.386065 6 7 8 9 10 6 H 0.000000 7 H 1.793954 0.000000 8 H 1.789126 1.789153 0.000000 9 C 3.410995 2.684288 2.676873 0.000000 10 H 3.664390 2.416941 2.991767 1.091908 0.000000 11 H 4.227777 3.664662 3.675486 1.088721 1.790715 12 H 3.678481 3.040140 2.437797 1.091350 1.791657 13 C 2.669795 2.668981 3.396708 2.481456 2.706675 14 H 2.367662 2.968778 3.616546 3.406446 3.678659 15 H 2.970877 2.366801 3.615777 2.677295 2.438493 16 N 2.127689 2.127966 2.119571 1.512506 2.127304 17 O 3.936701 3.936640 4.445506 2.803623 3.192956 18 H 4.551616 4.551012 5.268531 3.685356 3.911144 11 12 13 14 15 11 H 0.000000 12 H 1.797350 0.000000 13 C 2.687734 3.417547 0.000000 14 H 3.682266 4.210034 1.095520 0.000000 15 H 3.017585 3.663789 1.095479 1.792742 0.000000 16 N 2.125328 2.121682 1.516590 2.107235 2.106637 17 O 2.429482 3.779026 1.392043 2.085953 2.085968 18 H 3.280845 4.702440 1.951378 2.384615 2.384585 16 17 18 16 N 0.000000 17 O 2.335813 0.000000 18 H 3.203003 0.968752 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): 4.5749992 2.7239237 2.7142894 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 285.7799302559 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= 0.004015 -0.011389 -0.000078 Rot= 0.999998 0.001541 0.000557 -0.000975 Ang= 0.22 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) = -289.393104399 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000310435 -0.000484351 -0.000193412 2 1 -0.000231067 0.000482073 -0.001019212 3 1 -0.000336989 -0.001305255 0.000018495 4 1 -0.000121494 0.000322395 0.000566666 5 6 0.000332098 -0.000528451 0.000245313 6 1 0.000689341 0.001008745 -0.000360440 7 1 -0.001003767 0.000412854 0.000672271 8 1 0.000631698 -0.000749870 0.000593588 9 6 -0.000062717 -0.000624590 0.000033560 10 1 -0.000979944 0.000236138 -0.000565241 11 1 0.000351682 0.000512603 0.000259790 12 1 0.000737798 -0.000922662 -0.000643033 13 6 -0.000639188 -0.003337726 -0.003051595 14 1 -0.000397920 -0.000343215 0.001124789 15 1 0.001211448 0.000235248 0.000149663 16 7 -0.000685063 0.001581360 -0.000208814 17 8 0.000583174 0.002309409 0.002326008 18 1 -0.000389525 0.001195294 0.000051603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337726 RMS 0.000986845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004144635 RMS 0.000855926 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= -7.85D-04 DEPred=-1.06D-03 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2160D-01 Trust test= 7.44D-01 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04727 0.04862 0.05027 0.05552 0.05810 Eigenvalues --- 0.05896 0.05900 0.05905 0.05951 0.05958 Eigenvalues --- 0.06534 0.10467 0.13411 0.14284 0.14462 Eigenvalues --- 0.15276 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16393 Eigenvalues --- 0.26641 0.28047 0.28519 0.28600 0.31855 Eigenvalues --- 0.31919 0.32932 0.37075 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37240 Eigenvalues --- 0.37914 0.46192 0.55867 RFO step: Lambda=-1.70471547D-04 EMin= 2.28660395D-03 Quartic linear search produced a step of -0.17191. Iteration 1 RMS(Cart)= 0.01199661 RMS(Int)= 0.00007453 Iteration 2 RMS(Cart)= 0.00008826 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 -0.00100 -0.00075 -0.00126 -0.00202 2.06137 R2 2.06228 -0.00114 -0.00064 -0.00172 -0.00236 2.05992 R3 2.05735 -0.00058 -0.00015 -0.00127 -0.00142 2.05593 R4 2.85830 0.00038 -0.00021 0.00184 0.00163 2.85994 R5 2.06339 -0.00101 -0.00071 -0.00136 -0.00206 2.06133 R6 2.06341 -0.00101 -0.00071 -0.00136 -0.00207 2.06133 R7 2.06182 -0.00093 -0.00073 -0.00114 -0.00187 2.05995 R8 2.84653 0.00123 0.00042 0.00332 0.00374 2.85027 R9 2.06341 -0.00099 -0.00076 -0.00124 -0.00200 2.06141 R10 2.05738 -0.00058 -0.00015 -0.00127 -0.00142 2.05596 R11 2.06235 -0.00114 -0.00065 -0.00172 -0.00237 2.05999 R12 2.85822 0.00038 -0.00019 0.00184 0.00165 2.85987 R13 2.07023 0.00123 0.00067 0.00235 0.00302 2.07325 R14 2.07015 0.00123 0.00067 0.00233 0.00301 2.07316 R15 2.86594 0.00008 -0.00513 0.00876 0.00364 2.86957 R16 2.63058 -0.00359 0.00057 -0.00731 -0.00674 2.62384 R17 1.83068 -0.00126 -0.00058 -0.00098 -0.00157 1.82911 A1 1.92544 -0.00064 0.00106 -0.00428 -0.00323 1.92220 A2 1.92700 -0.00049 0.00048 -0.00398 -0.00351 1.92350 A3 1.89248 0.00065 -0.00043 0.00423 0.00379 1.89627 A4 1.93876 -0.00054 -0.00010 -0.00302 -0.00312 1.93564 A5 1.88538 0.00092 0.00016 0.00491 0.00507 1.89045 A6 1.89341 0.00017 -0.00123 0.00266 0.00143 1.89483 A7 1.92800 -0.00079 0.00053 -0.00477 -0.00424 1.92376 A8 1.92137 -0.00075 0.00129 -0.00602 -0.00473 1.91664 A9 1.90075 0.00085 -0.00067 0.00548 0.00480 1.90555 A10 1.92141 -0.00075 0.00129 -0.00604 -0.00476 1.91665 A11 1.90113 0.00085 -0.00067 0.00545 0.00478 1.90590 A12 1.89053 0.00066 -0.00189 0.00638 0.00448 1.89502 A13 1.92699 -0.00050 0.00048 -0.00400 -0.00352 1.92347 A14 1.92504 -0.00065 0.00107 -0.00440 -0.00334 1.92170 A15 1.89286 0.00066 -0.00044 0.00427 0.00383 1.89669 A16 1.93844 -0.00055 -0.00010 -0.00310 -0.00321 1.93524 A17 1.89337 0.00021 -0.00123 0.00288 0.00165 1.89501 A18 1.88580 0.00092 0.00015 0.00488 0.00502 1.89082 A19 1.91665 -0.00034 0.00114 0.00016 0.00134 1.91799 A20 1.85767 0.00091 0.00213 -0.00079 0.00137 1.85904 A21 1.97990 0.00123 0.00125 0.00139 0.00264 1.98254 A22 1.85692 0.00092 0.00221 -0.00077 0.00146 1.85838 A23 1.97997 0.00126 0.00129 0.00166 0.00295 1.98291 A24 1.86347 -0.00414 -0.00832 -0.00205 -0.01036 1.85311 A25 1.90977 0.00035 0.00179 0.00402 0.00581 1.91557 A26 1.91264 0.00004 -0.00045 -0.00077 -0.00124 1.91140 A27 1.92050 -0.00050 -0.00214 -0.00446 -0.00662 1.91389 A28 1.91027 0.00034 0.00178 0.00402 0.00580 1.91607 A29 1.89042 0.00028 0.00110 0.00175 0.00285 1.89328 A30 1.92005 -0.00048 -0.00207 -0.00443 -0.00651 1.91354 A31 1.92348 -0.00001 -0.00616 0.00956 0.00339 1.92687 D1 -1.00965 0.00005 -0.00406 -0.01071 -0.01478 -1.02443 D2 -3.10430 -0.00059 -0.00709 -0.01764 -0.02473 -3.12903 D3 1.06547 0.00030 -0.00293 -0.00881 -0.01175 1.05372 D4 1.07710 0.00018 -0.00295 -0.01065 -0.01360 1.06349 D5 -1.01755 -0.00047 -0.00598 -0.01757 -0.02355 -1.04111 D6 -3.13097 0.00042 -0.00183 -0.00875 -0.01058 -3.14155 D7 -3.10286 0.00016 -0.00369 -0.00990 -0.01358 -3.11644 D8 1.08568 -0.00048 -0.00671 -0.01682 -0.02353 1.06214 D9 -1.02774 0.00041 -0.00256 -0.00800 -0.01056 -1.03830 D10 1.04057 -0.00027 -0.00065 -0.00296 -0.00361 1.03697 D11 3.13667 0.00020 0.00104 0.00102 0.00206 3.13874 D12 -1.05309 -0.00003 0.00024 -0.00095 -0.00071 -1.05381 D13 -3.13878 -0.00021 -0.00080 -0.00219 -0.00299 3.14142 D14 -1.04267 0.00026 0.00089 0.00179 0.00268 -1.03999 D15 1.05074 0.00003 0.00009 -0.00018 -0.00009 1.05065 D16 -1.04897 -0.00024 -0.00072 -0.00259 -0.00332 -1.05229 D17 1.04713 0.00023 0.00096 0.00139 0.00235 1.04948 D18 3.14055 0.00000 0.00016 -0.00058 -0.00042 3.14012 D19 3.10363 0.00059 0.00680 0.01680 0.02360 3.12723 D20 1.00929 -0.00006 0.00376 0.00987 0.01364 1.02293 D21 -1.06587 -0.00032 0.00260 0.00796 0.01056 -1.05530 D22 -1.08616 0.00049 0.00642 0.01612 0.02254 -1.06362 D23 3.10269 -0.00016 0.00338 0.00920 0.01258 3.11526 D24 1.02753 -0.00041 0.00222 0.00728 0.00950 1.03703 D25 1.01691 0.00048 0.00568 0.01687 0.02255 1.03946 D26 -1.07743 -0.00017 0.00265 0.00995 0.01259 -1.06484 D27 3.13060 -0.00043 0.00149 0.00803 0.00952 3.14012 D28 -1.06594 -0.00004 0.00019 -0.00460 -0.00441 -1.07035 D29 1.02099 0.00025 0.00177 -0.00127 0.00048 1.02148 D30 3.10828 0.00054 0.00337 0.00207 0.00542 3.11370 D31 -3.10935 -0.00054 -0.00330 -0.00403 -0.00731 -3.11666 D32 -1.02242 -0.00024 -0.00172 -0.00071 -0.00242 -1.02483 D33 1.06487 0.00005 -0.00012 0.00263 0.00252 1.06739 D34 1.05411 -0.00031 -0.00159 -0.00448 -0.00607 1.04804 D35 3.14104 -0.00001 -0.00002 -0.00115 -0.00117 3.13987 D36 -1.05486 0.00028 0.00158 0.00219 0.00376 -1.05109 D37 -1.10148 -0.00083 -0.00190 -0.00137 -0.00328 -1.10477 D38 1.10130 0.00083 0.00192 0.00146 0.00339 1.10469 D39 3.14106 0.00001 0.00007 0.00012 0.00019 3.14125 Item Value Threshold Converged? Maximum Force 0.004145 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.039017 0.001800 NO RMS Displacement 0.012007 0.001200 NO Predicted change in Energy=-1.062617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508181 0.816018 -0.005297 2 1 0 -2.856672 0.315340 0.899021 3 1 0 -2.855393 1.849202 -0.019684 4 1 0 -2.850224 0.279232 -0.887626 5 6 0 -0.490897 1.531148 1.230653 6 1 0 -0.862736 1.015828 2.117245 7 1 0 0.599893 1.530717 1.223958 8 1 0 -0.860115 2.556706 1.217253 9 6 0 -0.489756 1.529653 -1.241269 10 1 0 0.600794 1.539619 -1.217646 11 1 0 -0.841741 0.988135 -2.116793 12 1 0 -0.874033 2.549753 -1.234901 13 6 0 -0.477496 -0.604641 0.017891 14 1 0 -0.847825 -1.057643 0.945959 15 1 0 0.617228 -0.538558 0.045695 16 7 0 -0.994787 0.822908 -0.002008 17 8 0 -0.969110 -1.210236 -1.130774 18 1 0 -0.673372 -2.130556 -1.179996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090832 0.000000 3 H 1.090060 1.787946 0.000000 4 H 1.087951 1.787023 1.793921 0.000000 5 C 2.471522 2.680496 2.693574 3.408933 0.000000 6 H 2.693065 2.439372 3.038365 3.677218 1.090808 7 H 3.417893 3.678392 3.686066 4.234184 1.090811 8 H 2.690864 3.018483 2.451879 3.684825 1.090079 9 C 2.472032 3.414336 2.681533 2.694518 2.471923 10 H 3.414545 4.234762 3.670992 3.688769 2.680678 11 H 2.695378 3.688866 3.032176 2.459146 3.409303 12 H 2.681082 3.671114 2.427614 3.030048 2.695052 13 C 2.478405 2.698747 3.417184 2.689058 2.456128 14 H 2.678110 2.433670 3.662313 3.026363 2.628742 15 H 3.406708 3.677675 4.214827 3.682811 2.629781 16 N 1.513413 2.129811 2.124957 2.126629 1.508298 17 O 2.782291 3.163912 3.762013 2.411686 3.649686 18 H 3.664525 3.882205 4.684657 3.260559 4.387779 6 7 8 9 10 6 H 0.000000 7 H 1.789512 0.000000 8 H 1.784460 1.784467 0.000000 9 C 3.418003 2.695307 2.690044 0.000000 10 H 3.679371 2.441621 3.016199 1.090852 0.000000 11 H 4.234180 3.678766 3.684646 1.087969 1.787038 12 H 3.686452 3.042512 2.452203 1.090097 1.787676 13 C 2.679854 2.678642 3.402791 2.478073 2.699465 14 H 2.381473 2.978721 3.624537 3.406799 3.677697 15 H 2.982906 2.381282 3.624328 2.675666 2.432101 16 N 2.132108 2.132368 2.123862 1.513378 2.130101 17 O 3.939074 3.939461 4.440154 2.783699 3.167624 18 H 4.561512 4.561264 5.268027 3.665325 3.885242 11 12 13 14 15 11 H 0.000000 12 H 1.793719 0.000000 13 C 2.688212 3.417152 0.000000 14 H 3.683164 4.215464 1.097117 0.000000 15 H 3.022538 3.660799 1.097070 1.796193 0.000000 16 N 2.126744 2.125229 1.518513 2.111092 2.110559 17 O 2.412735 3.762631 1.388474 2.085861 2.086073 18 H 3.260701 4.684930 1.949800 2.387732 2.387976 16 17 18 16 N 0.000000 17 O 2.325607 0.000000 18 H 3.195922 0.967922 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): 4.5695333 2.7336891 2.7236776 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 285.9107778848 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= -0.000064 0.003376 0.002415 Rot= 1.000000 0.000014 -0.000026 0.000053 Ang= 0.01 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) = -289.393215606 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000255035 0.000059477 0.000062601 2 1 0.000097520 0.000170287 -0.000131514 3 1 0.000075723 -0.000184741 -0.000058823 4 1 0.000113647 0.000038369 0.000207428 5 6 -0.000130852 -0.000370595 -0.000419813 6 1 0.000013009 0.000024908 -0.000247906 7 1 -0.000211697 -0.000057521 -0.000104795 8 1 0.000006639 -0.000185118 -0.000098959 9 6 -0.000062539 -0.000055512 0.000278889 10 1 -0.000227498 0.000061879 0.000061563 11 1 0.000089842 0.000040956 0.000204512 12 1 0.000007174 -0.000198921 -0.000027433 13 6 -0.000158704 -0.001418522 -0.001066053 14 1 0.000012259 0.000080992 0.000344998 15 1 0.000242514 0.000168516 0.000196331 16 7 -0.000284215 0.001143053 0.000182483 17 8 0.000293374 0.000265545 0.000602509 18 1 -0.000131234 0.000416947 0.000013982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418522 RMS 0.000347429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096275 RMS 0.000221398 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= -1.11D-04 DEPred=-1.06D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3230D-01 Trust test= 1.05D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.01295 Eigenvalues --- 0.04698 0.04839 0.05087 0.05619 0.05756 Eigenvalues --- 0.05848 0.05868 0.05878 0.05905 0.05912 Eigenvalues --- 0.06593 0.09857 0.13361 0.14293 0.14431 Eigenvalues --- 0.15062 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16814 Eigenvalues --- 0.24927 0.28291 0.28519 0.30605 0.31308 Eigenvalues --- 0.31855 0.33565 0.36988 0.37191 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.37284 0.44183 0.55365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.82106018D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98035 0.01965 Iteration 1 RMS(Cart)= 0.00961989 RMS(Int)= 0.00007956 Iteration 2 RMS(Cart)= 0.00008203 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06137 -0.00022 0.00004 -0.00066 -0.00062 2.06076 R2 2.05992 -0.00020 0.00005 -0.00066 -0.00061 2.05930 R3 2.05593 -0.00022 0.00003 -0.00072 -0.00069 2.05524 R4 2.85994 -0.00054 -0.00003 -0.00166 -0.00169 2.85825 R5 2.06133 -0.00022 0.00004 -0.00066 -0.00062 2.06071 R6 2.06133 -0.00021 0.00004 -0.00065 -0.00061 2.06073 R7 2.05995 -0.00018 0.00004 -0.00052 -0.00048 2.05947 R8 2.85027 -0.00110 -0.00007 -0.00343 -0.00350 2.84677 R9 2.06141 -0.00022 0.00004 -0.00066 -0.00062 2.06079 R10 2.05596 -0.00021 0.00003 -0.00069 -0.00067 2.05530 R11 2.05999 -0.00019 0.00005 -0.00065 -0.00060 2.05938 R12 2.85987 -0.00056 -0.00003 -0.00171 -0.00174 2.85813 R13 2.07325 0.00026 -0.00006 0.00102 0.00096 2.07421 R14 2.07316 0.00025 -0.00006 0.00101 0.00095 2.07412 R15 2.86957 0.00055 -0.00007 0.00347 0.00340 2.87297 R16 2.62384 -0.00086 0.00013 -0.00320 -0.00307 2.62076 R17 1.82911 -0.00044 0.00003 -0.00085 -0.00082 1.82829 A1 1.92220 0.00002 0.00006 -0.00059 -0.00053 1.92167 A2 1.92350 0.00004 0.00007 -0.00031 -0.00024 1.92326 A3 1.89627 -0.00003 -0.00007 0.00043 0.00035 1.89662 A4 1.93564 0.00003 0.00006 -0.00017 -0.00011 1.93553 A5 1.89045 -0.00001 -0.00010 0.00058 0.00048 1.89093 A6 1.89483 -0.00006 -0.00003 0.00011 0.00008 1.89491 A7 1.92376 0.00013 0.00008 0.00010 0.00018 1.92394 A8 1.91664 0.00012 0.00009 -0.00019 -0.00009 1.91655 A9 1.90555 -0.00013 -0.00009 0.00000 -0.00009 1.90546 A10 1.91665 0.00012 0.00009 -0.00020 -0.00010 1.91654 A11 1.90590 -0.00013 -0.00009 0.00001 -0.00008 1.90582 A12 1.89502 -0.00012 -0.00009 0.00028 0.00019 1.89520 A13 1.92347 0.00005 0.00007 -0.00025 -0.00019 1.92329 A14 1.92170 0.00001 0.00007 -0.00060 -0.00054 1.92116 A15 1.89669 -0.00003 -0.00008 0.00043 0.00036 1.89704 A16 1.93524 0.00003 0.00006 -0.00025 -0.00019 1.93505 A17 1.89501 -0.00007 -0.00003 0.00005 0.00002 1.89503 A18 1.89082 0.00001 -0.00010 0.00067 0.00057 1.89139 A19 1.91799 -0.00008 -0.00003 -0.00067 -0.00070 1.91728 A20 1.85904 -0.00002 -0.00003 -0.00123 -0.00125 1.85778 A21 1.98254 0.00029 -0.00005 0.00239 0.00234 1.98488 A22 1.85838 -0.00002 -0.00003 -0.00134 -0.00137 1.85701 A23 1.98291 0.00028 -0.00006 0.00225 0.00219 1.98510 A24 1.85311 -0.00052 0.00020 -0.00196 -0.00175 1.85135 A25 1.91557 -0.00001 -0.00011 0.00011 -0.00001 1.91557 A26 1.91140 0.00000 0.00002 0.00006 0.00008 1.91148 A27 1.91389 0.00002 0.00013 -0.00002 0.00011 1.91400 A28 1.91607 -0.00001 -0.00011 0.00012 0.00001 1.91608 A29 1.89328 -0.00002 -0.00006 -0.00013 -0.00019 1.89309 A30 1.91354 0.00001 0.00013 -0.00013 0.00000 1.91354 A31 1.92687 0.00001 -0.00007 0.00191 0.00184 1.92871 D1 -1.02443 0.00005 0.00029 0.01979 0.02008 -1.00434 D2 -3.12903 0.00007 0.00049 0.01954 0.02003 -3.10900 D3 1.05372 0.00003 0.00023 0.01968 0.01991 1.07363 D4 1.06349 0.00005 0.00027 0.01966 0.01992 1.08342 D5 -1.04111 0.00006 0.00046 0.01941 0.01987 -1.02124 D6 -3.14155 0.00003 0.00021 0.01955 0.01975 -3.12179 D7 -3.11644 0.00005 0.00027 0.01985 0.02012 -3.09632 D8 1.06214 0.00006 0.00046 0.01960 0.02007 1.08221 D9 -1.03830 0.00003 0.00021 0.01974 0.01995 -1.01835 D10 1.03697 0.00000 0.00007 -0.00121 -0.00114 1.03583 D11 3.13874 -0.00001 -0.00004 -0.00100 -0.00104 3.13770 D12 -1.05381 -0.00001 0.00001 -0.00117 -0.00115 -1.05496 D13 3.14142 0.00001 0.00006 -0.00108 -0.00102 3.14040 D14 -1.03999 -0.00001 -0.00005 -0.00087 -0.00092 -1.04091 D15 1.05065 -0.00001 0.00000 -0.00104 -0.00104 1.04962 D16 -1.05229 0.00001 0.00007 -0.00115 -0.00108 -1.05337 D17 1.04948 -0.00001 -0.00005 -0.00093 -0.00098 1.04850 D18 3.14012 -0.00001 0.00001 -0.00110 -0.00109 3.13903 D19 3.12723 -0.00006 -0.00046 -0.01821 -0.01867 3.10856 D20 1.02293 -0.00005 -0.00027 -0.01845 -0.01872 1.00421 D21 -1.05530 -0.00003 -0.00021 -0.01828 -0.01849 -1.07380 D22 -1.06362 -0.00006 -0.00044 -0.01824 -0.01868 -1.08230 D23 3.11526 -0.00004 -0.00025 -0.01848 -0.01873 3.09653 D24 1.03703 -0.00002 -0.00019 -0.01831 -0.01850 1.01853 D25 1.03946 -0.00007 -0.00044 -0.01812 -0.01856 1.02090 D26 -1.06484 -0.00005 -0.00025 -0.01836 -0.01861 -1.08345 D27 3.14012 -0.00003 -0.00019 -0.01819 -0.01838 3.12174 D28 -1.07035 -0.00004 0.00009 0.00011 0.00019 -1.07016 D29 1.02148 -0.00005 -0.00001 0.00014 0.00013 1.02161 D30 3.11370 -0.00007 -0.00011 0.00013 0.00002 3.11372 D31 -3.11666 0.00007 0.00014 0.00213 0.00227 -3.11439 D32 -1.02483 0.00005 0.00005 0.00216 0.00221 -1.02263 D33 1.06739 0.00004 -0.00005 0.00215 0.00210 1.06949 D34 1.04804 0.00002 0.00012 0.00123 0.00135 1.04939 D35 3.13987 0.00001 0.00002 0.00127 0.00129 3.14116 D36 -1.05109 0.00000 -0.00007 0.00125 0.00118 -1.04991 D37 -1.10477 -0.00020 0.00006 -0.00159 -0.00153 -1.10630 D38 1.10469 0.00020 -0.00007 0.00150 0.00143 1.10613 D39 3.14125 -0.00001 0.00000 -0.00016 -0.00016 3.14109 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.035936 0.001800 NO RMS Displacement 0.009619 0.001200 NO Predicted change in Energy=-1.590838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507280 0.817619 -0.003822 2 1 0 -2.855939 0.334356 0.909467 3 1 0 -2.853877 1.850233 -0.036985 4 1 0 -2.850388 0.265058 -0.875486 5 6 0 -0.489955 1.528072 1.230252 6 1 0 -0.862543 1.012528 2.115992 7 1 0 0.600510 1.525659 1.223228 8 1 0 -0.857112 2.554116 1.218299 9 6 0 -0.490145 1.530690 -1.239405 10 1 0 0.599604 1.556553 -1.207401 11 1 0 -0.827124 0.980266 -2.114841 12 1 0 -0.888477 2.545059 -1.241524 13 6 0 -0.478062 -0.606644 0.016003 14 1 0 -0.849070 -1.059681 0.944385 15 1 0 0.617089 -0.539987 0.045503 16 7 0 -0.994772 0.823059 -0.001612 17 8 0 -0.970080 -1.206966 -1.133293 18 1 0 -0.676801 -2.127364 -1.187078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090506 0.000000 3 H 1.089735 1.787081 0.000000 4 H 1.087587 1.786307 1.793287 0.000000 5 C 2.469267 2.669408 2.701444 3.406021 0.000000 6 H 2.690123 2.426777 3.049995 3.668676 1.090479 7 H 3.415455 3.669426 3.691378 4.231125 1.090490 8 H 2.689248 3.003001 2.461352 3.687393 1.089822 9 C 2.470621 3.412601 2.671170 2.702778 2.469658 10 H 3.412822 4.232691 3.658230 3.698725 2.670225 11 H 2.702921 3.698612 3.030191 2.478128 3.406379 12 H 2.671419 3.658534 2.407591 3.030096 2.702361 13 C 2.479242 2.708885 3.418120 2.680028 2.455922 14 H 2.678247 2.443784 3.667415 3.011999 2.628145 15 H 3.406936 3.684133 4.215159 3.676917 2.627936 16 N 1.512519 2.129046 2.124290 2.125637 1.506443 17 O 2.781660 3.178837 3.754604 2.401849 3.646546 18 H 3.663832 3.899257 4.677996 3.247346 4.386412 6 7 8 9 10 6 H 0.000000 7 H 1.789093 0.000000 8 H 1.783922 1.783931 0.000000 9 C 3.415532 2.693346 2.687447 0.000000 10 H 3.671346 2.430826 3.000196 1.090525 0.000000 11 H 4.231105 3.671280 3.686153 1.087617 1.786366 12 H 3.690832 3.054712 2.460040 1.089778 1.786811 13 C 2.679458 2.677205 3.402881 2.478788 2.708782 14 H 2.380523 2.977082 3.624172 3.407020 3.684226 15 H 2.981030 2.377858 3.622457 2.676688 2.442449 16 N 2.130172 2.130447 2.122190 1.512455 2.129313 17 O 3.936441 3.935376 4.437171 2.781431 3.179062 18 H 4.561106 4.559131 5.266365 3.663187 3.898829 11 12 13 14 15 11 H 0.000000 12 H 1.793049 0.000000 13 C 2.679669 3.418047 0.000000 14 H 3.677054 4.215910 1.097626 0.000000 15 H 3.010649 3.666153 1.097575 1.796579 0.000000 16 N 2.125690 2.124609 1.520312 2.112072 2.111448 17 O 2.401636 3.754473 1.386849 2.086404 2.086511 18 H 3.246645 4.677532 1.949228 2.390138 2.390225 16 17 18 16 N 0.000000 17 O 2.324288 0.000000 18 H 3.195533 0.967490 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): 4.5730573 2.7364529 2.7261359 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 286.0302903796 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= -0.000316 -0.000527 -0.001657 Rot= 1.000000 -0.000440 -0.000130 0.000176 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) = -289.393228090 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000020016 -0.000081334 0.000105131 2 1 0.000058622 -0.000031555 0.000026271 3 1 0.000015943 0.000013034 0.000011871 4 1 0.000028365 0.000032933 -0.000113813 5 6 -0.000007294 -0.000046739 -0.000034749 6 1 -0.000010616 -0.000029157 -0.000012335 7 1 0.000005510 -0.000011370 -0.000027613 8 1 -0.000043353 0.000025480 -0.000040468 9 6 0.000104652 -0.000038864 0.000028032 10 1 0.000011101 -0.000030727 0.000047496 11 1 -0.000104583 -0.000013441 -0.000016914 12 1 -0.000011860 0.000004483 0.000031278 13 6 0.000011737 -0.000257419 -0.000146701 14 1 0.000033744 0.000066305 0.000004045 15 1 -0.000038024 0.000041868 0.000040035 16 7 -0.000101713 0.000447206 0.000090132 17 8 0.000012202 -0.000106412 -0.000020388 18 1 0.000015555 0.000015708 0.000028691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447206 RMS 0.000086848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264257 RMS 0.000057722 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= -1.25D-05 DEPred=-1.59D-05 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 8.4853D-01 2.4741D-01 Trust test= 7.85D-01 RLast= 8.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00320 0.01295 Eigenvalues --- 0.04676 0.04841 0.04972 0.05633 0.05753 Eigenvalues --- 0.05848 0.05875 0.05883 0.05901 0.05908 Eigenvalues --- 0.06500 0.09332 0.13351 0.14294 0.14469 Eigenvalues --- 0.15209 0.15940 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16168 0.16953 Eigenvalues --- 0.23178 0.28194 0.28519 0.29360 0.31769 Eigenvalues --- 0.31855 0.34073 0.36831 0.37213 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37264 Eigenvalues --- 0.37384 0.44796 0.55304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.14156971D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82194 0.18092 -0.00287 Iteration 1 RMS(Cart)= 0.00350888 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00001 0.00010 -0.00013 -0.00003 2.06073 R2 2.05930 0.00001 0.00010 -0.00015 -0.00004 2.05926 R3 2.05524 0.00007 0.00012 -0.00003 0.00009 2.05533 R4 2.85825 -0.00012 0.00031 -0.00084 -0.00054 2.85771 R5 2.06071 0.00001 0.00010 -0.00015 -0.00004 2.06066 R6 2.06073 0.00001 0.00010 -0.00015 -0.00004 2.06068 R7 2.05947 0.00004 0.00008 -0.00004 0.00004 2.05951 R8 2.84677 -0.00014 0.00063 -0.00136 -0.00072 2.84604 R9 2.06079 0.00001 0.00010 -0.00013 -0.00002 2.06077 R10 2.05530 0.00005 0.00011 -0.00005 0.00006 2.05536 R11 2.05938 0.00001 0.00010 -0.00015 -0.00005 2.05933 R12 2.85813 -0.00011 0.00032 -0.00082 -0.00050 2.85762 R13 2.07421 -0.00003 -0.00016 0.00019 0.00002 2.07424 R14 2.07412 -0.00004 -0.00016 0.00017 0.00001 2.07413 R15 2.87297 0.00024 -0.00059 0.00158 0.00098 2.87396 R16 2.62076 0.00002 0.00053 -0.00098 -0.00046 2.62031 R17 1.82829 -0.00001 0.00014 -0.00025 -0.00011 1.82818 A1 1.92167 0.00005 0.00009 0.00008 0.00017 1.92184 A2 1.92326 0.00008 0.00003 0.00045 0.00048 1.92374 A3 1.89662 -0.00007 -0.00005 -0.00016 -0.00021 1.89641 A4 1.93553 0.00002 0.00001 -0.00013 -0.00012 1.93541 A5 1.89093 -0.00002 -0.00007 0.00004 -0.00003 1.89089 A6 1.89491 -0.00006 -0.00001 -0.00030 -0.00031 1.89460 A7 1.92394 0.00003 -0.00004 0.00018 0.00014 1.92408 A8 1.91655 0.00004 0.00000 0.00011 0.00012 1.91666 A9 1.90546 -0.00003 0.00003 -0.00010 -0.00007 1.90539 A10 1.91654 0.00004 0.00000 0.00012 0.00012 1.91667 A11 1.90582 -0.00003 0.00003 -0.00008 -0.00005 1.90578 A12 1.89520 -0.00006 -0.00002 -0.00025 -0.00027 1.89493 A13 1.92329 0.00007 0.00002 0.00042 0.00044 1.92373 A14 1.92116 0.00004 0.00009 0.00004 0.00013 1.92129 A15 1.89704 -0.00006 -0.00005 -0.00013 -0.00018 1.89686 A16 1.93505 0.00002 0.00002 -0.00010 -0.00007 1.93497 A17 1.89503 -0.00005 0.00000 -0.00025 -0.00025 1.89478 A18 1.89139 -0.00003 -0.00009 0.00001 -0.00008 1.89131 A19 1.91728 0.00002 0.00013 -0.00046 -0.00033 1.91696 A20 1.85778 -0.00012 0.00023 -0.00096 -0.00073 1.85705 A21 1.98488 -0.00004 -0.00041 0.00083 0.00042 1.98530 A22 1.85701 -0.00011 0.00025 -0.00087 -0.00062 1.85639 A23 1.98510 -0.00003 -0.00038 0.00094 0.00056 1.98566 A24 1.85135 0.00026 0.00028 0.00027 0.00056 1.85191 A25 1.91557 0.00000 0.00002 0.00013 0.00015 1.91572 A26 1.91148 0.00004 -0.00002 0.00041 0.00039 1.91187 A27 1.91400 -0.00002 -0.00004 -0.00032 -0.00036 1.91363 A28 1.91608 -0.00001 0.00002 0.00016 0.00017 1.91625 A29 1.89309 0.00000 0.00004 -0.00019 -0.00015 1.89294 A30 1.91354 -0.00001 -0.00002 -0.00019 -0.00021 1.91333 A31 1.92871 -0.00006 -0.00032 0.00020 -0.00012 1.92860 D1 -1.00434 -0.00001 -0.00362 -0.00339 -0.00701 -1.01135 D2 -3.10900 -0.00002 -0.00364 -0.00392 -0.00756 -3.11656 D3 1.07363 -0.00002 -0.00358 -0.00374 -0.00732 1.06631 D4 1.08342 -0.00001 -0.00359 -0.00336 -0.00695 1.07647 D5 -1.02124 -0.00002 -0.00361 -0.00389 -0.00750 -1.02873 D6 -3.12179 -0.00002 -0.00355 -0.00371 -0.00725 -3.12905 D7 -3.09632 -0.00003 -0.00362 -0.00367 -0.00729 -3.10361 D8 1.08221 -0.00004 -0.00364 -0.00420 -0.00784 1.07437 D9 -1.01835 -0.00004 -0.00358 -0.00401 -0.00760 -1.02594 D10 1.03583 -0.00002 0.00019 0.00029 0.00048 1.03631 D11 3.13770 0.00002 0.00019 0.00097 0.00116 3.13886 D12 -1.05496 0.00001 0.00020 0.00072 0.00092 -1.05404 D13 3.14040 -0.00002 0.00017 0.00040 0.00058 3.14098 D14 -1.04091 0.00002 0.00017 0.00109 0.00126 -1.03965 D15 1.04962 0.00001 0.00018 0.00083 0.00102 1.05063 D16 -1.05337 -0.00002 0.00018 0.00036 0.00054 -1.05283 D17 1.04850 0.00002 0.00018 0.00104 0.00122 1.04972 D18 3.13903 0.00001 0.00019 0.00079 0.00098 3.14001 D19 3.10856 0.00002 0.00339 0.00276 0.00615 3.11471 D20 1.00421 0.00001 0.00337 0.00224 0.00562 1.00982 D21 -1.07380 0.00001 0.00332 0.00250 0.00582 -1.06798 D22 -1.08230 0.00004 0.00339 0.00304 0.00643 -1.07587 D23 3.09653 0.00003 0.00337 0.00252 0.00589 3.10243 D24 1.01853 0.00003 0.00332 0.00278 0.00610 1.02463 D25 1.02090 0.00002 0.00337 0.00278 0.00615 1.02705 D26 -1.08345 0.00001 0.00335 0.00226 0.00561 -1.07783 D27 3.12174 0.00001 0.00330 0.00251 0.00581 3.12755 D28 -1.07016 -0.00003 -0.00005 -0.00211 -0.00216 -1.07232 D29 1.02161 -0.00005 -0.00002 -0.00226 -0.00228 1.01933 D30 3.11372 -0.00006 0.00001 -0.00229 -0.00228 3.11144 D31 -3.11439 0.00005 -0.00042 -0.00071 -0.00113 -3.11553 D32 -1.02263 0.00004 -0.00040 -0.00085 -0.00125 -1.02388 D33 1.06949 0.00003 -0.00037 -0.00089 -0.00126 1.06823 D34 1.04939 0.00000 -0.00026 -0.00150 -0.00175 1.04764 D35 3.14116 -0.00001 -0.00023 -0.00164 -0.00187 3.13928 D36 -1.04991 -0.00002 -0.00020 -0.00168 -0.00188 -1.05179 D37 -1.10630 0.00001 0.00026 -0.00043 -0.00016 -1.10646 D38 1.10613 -0.00002 -0.00025 0.00049 0.00024 1.10637 D39 3.14109 0.00001 0.00003 0.00011 0.00014 3.14124 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.013227 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-1.997483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507102 0.817235 -0.004479 2 1 0 -2.855448 0.327357 0.905383 3 1 0 -2.854276 1.849834 -0.030561 4 1 0 -2.849376 0.270744 -0.880347 5 6 0 -0.490708 1.528685 1.229710 6 1 0 -0.862761 1.012631 2.115350 7 1 0 0.599734 1.527327 1.222478 8 1 0 -0.858996 2.554347 1.217723 9 6 0 -0.489895 1.530585 -1.239564 10 1 0 0.600017 1.551250 -1.209842 11 1 0 -0.831795 0.982999 -2.114915 12 1 0 -0.883556 2.546748 -1.239194 13 6 0 -0.477671 -0.606494 0.016321 14 1 0 -0.847306 -1.057945 0.946038 15 1 0 0.617455 -0.538897 0.044884 16 7 0 -0.994883 0.823572 -0.001891 17 8 0 -0.970726 -1.208527 -1.131344 18 1 0 -0.677131 -2.128824 -1.184065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090492 0.000000 3 H 1.089712 1.787156 0.000000 4 H 1.087634 1.786637 1.793234 0.000000 5 C 2.468851 2.672147 2.697753 3.405594 0.000000 6 H 2.689928 2.429902 3.044992 3.670319 1.090456 7 H 3.414979 3.671343 3.688401 4.230512 1.090467 8 H 2.688418 3.007135 2.456765 3.684882 1.089845 9 C 2.470512 3.412388 2.674679 2.698776 2.469275 10 H 3.412603 4.232295 3.662239 3.694127 2.672378 11 H 2.699642 3.694216 3.030901 2.470243 3.405970 12 H 2.674254 3.662412 2.414584 3.028765 2.699308 13 C 2.479118 2.704871 3.418186 2.683010 2.455905 14 H 2.678564 2.439948 3.665631 3.018175 2.626459 15 H 3.406521 3.681291 4.214812 3.678381 2.628066 16 N 1.512234 2.128632 2.124000 2.125194 1.506060 17 O 2.781004 3.171652 3.756735 2.404281 3.646549 18 H 3.663261 3.891488 4.679771 3.250972 4.386164 6 7 8 9 10 6 H 0.000000 7 H 1.789141 0.000000 8 H 1.783995 1.784009 0.000000 9 C 3.415078 2.692388 2.687487 0.000000 10 H 3.672429 2.432438 3.004662 1.090512 0.000000 11 H 4.230483 3.672024 3.684610 1.087651 1.786659 12 H 3.688755 3.049459 2.457051 1.089751 1.786860 13 C 2.678765 2.677463 3.402895 2.478811 2.705688 14 H 2.377985 2.975562 3.622513 3.406624 3.681095 15 H 2.980790 2.378302 3.622653 2.675591 2.437900 16 N 2.129768 2.130060 2.121676 1.512189 2.128935 17 O 3.935254 3.935952 4.437322 2.783100 3.176439 18 H 4.559533 4.559526 5.266285 3.664616 3.895474 11 12 13 14 15 11 H 0.000000 12 H 1.793009 0.000000 13 C 2.682174 3.418186 0.000000 14 H 3.679012 4.215491 1.097639 0.000000 15 H 3.013507 3.663754 1.097582 1.796389 0.000000 16 N 2.125296 2.124299 1.520832 2.111979 2.111431 17 O 2.406138 3.757835 1.386608 2.086486 2.086680 18 H 3.251745 4.680452 1.948897 2.390205 2.390426 16 17 18 16 N 0.000000 17 O 2.325011 0.000000 18 H 3.196114 0.967432 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): 4.5740038 2.7362617 2.7260516 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 286.0397914413 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= -0.000201 -0.000096 0.000747 Rot= 1.000000 0.000201 0.000035 -0.000002 Ang= 0.02 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) = -289.393229886 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 -0.000011319 -0.000050091 0.000008582 2 1 0.000004781 -0.000011791 0.000016121 3 1 -0.000001106 0.000042360 -0.000010045 4 1 -0.000024339 -0.000005733 -0.000010497 5 6 0.000021232 0.000014990 0.000036689 6 1 -0.000005156 -0.000010786 0.000020713 7 1 0.000024718 -0.000002698 0.000003102 8 1 -0.000008351 0.000019081 -0.000003758 9 6 0.000031688 -0.000036121 -0.000002027 10 1 0.000010240 0.000002275 0.000010031 11 1 -0.000017205 -0.000005029 -0.000031361 12 1 -0.000037639 0.000034869 -0.000000461 13 6 0.000035727 -0.000020740 0.000064552 14 1 0.000015864 0.000007496 -0.000030788 15 1 -0.000027971 -0.000002513 -0.000003610 16 7 -0.000018363 0.000049978 -0.000007292 17 8 -0.000022905 0.000016942 -0.000068307 18 1 0.000030104 -0.000042489 0.000008354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068307 RMS 0.000025449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066900 RMS 0.000018918 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.80D-06 DEPred=-2.00D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7564D-02 Trust test= 8.99D-01 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00230 0.00365 0.01295 Eigenvalues --- 0.04608 0.04850 0.04946 0.05652 0.05757 Eigenvalues --- 0.05844 0.05850 0.05878 0.05903 0.05915 Eigenvalues --- 0.06500 0.09506 0.13352 0.14310 0.14459 Eigenvalues --- 0.15334 0.15939 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16019 0.16256 0.16955 Eigenvalues --- 0.22969 0.28051 0.28530 0.29862 0.31800 Eigenvalues --- 0.31855 0.34593 0.36972 0.37219 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37320 Eigenvalues --- 0.37408 0.44806 0.55568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.46818652D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86968 0.10316 0.01935 0.00781 Iteration 1 RMS(Cart)= 0.00110635 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 0.00001 0.00004 0.00000 0.00003 2.06077 R2 2.05926 0.00004 0.00004 0.00006 0.00010 2.05936 R3 2.05533 0.00002 0.00002 0.00004 0.00006 2.05539 R4 2.85771 0.00003 0.00010 -0.00003 0.00008 2.85778 R5 2.06066 0.00002 0.00004 0.00002 0.00005 2.06072 R6 2.06068 0.00002 0.00004 0.00002 0.00006 2.06074 R7 2.05951 0.00002 0.00002 0.00003 0.00005 2.05956 R8 2.84604 0.00007 0.00016 0.00004 0.00020 2.84624 R9 2.06077 0.00001 0.00004 0.00000 0.00003 2.06080 R10 2.05536 0.00003 0.00002 0.00007 0.00009 2.05545 R11 2.05933 0.00004 0.00004 0.00006 0.00010 2.05943 R12 2.85762 0.00001 0.00010 -0.00007 0.00003 2.85765 R13 2.07424 -0.00003 -0.00005 -0.00004 -0.00009 2.07414 R14 2.07413 -0.00003 -0.00005 -0.00004 -0.00009 2.07404 R15 2.87396 0.00005 -0.00025 0.00038 0.00013 2.87409 R16 2.62031 0.00006 0.00020 -0.00006 0.00013 2.62044 R17 1.82818 0.00005 0.00005 0.00003 0.00007 1.82826 A1 1.92184 0.00002 0.00002 0.00007 0.00009 1.92193 A2 1.92374 0.00000 -0.00003 0.00009 0.00006 1.92381 A3 1.89641 -0.00001 -0.00001 -0.00006 -0.00007 1.89634 A4 1.93541 -0.00001 0.00004 -0.00010 -0.00006 1.93535 A5 1.89089 -0.00003 -0.00005 -0.00014 -0.00019 1.89071 A6 1.89460 0.00003 0.00003 0.00014 0.00017 1.89477 A7 1.92408 0.00000 0.00001 -0.00002 -0.00001 1.92407 A8 1.91666 0.00000 0.00002 0.00001 0.00003 1.91670 A9 1.90539 0.00000 -0.00003 0.00004 0.00001 1.90540 A10 1.91667 0.00000 0.00002 0.00001 0.00003 1.91670 A11 1.90578 0.00000 -0.00003 0.00003 0.00000 1.90578 A12 1.89493 -0.00001 -0.00001 -0.00006 -0.00007 1.89487 A13 1.92373 0.00000 -0.00003 0.00013 0.00011 1.92384 A14 1.92129 0.00001 0.00002 0.00008 0.00010 1.92139 A15 1.89686 -0.00001 -0.00002 -0.00005 -0.00007 1.89679 A16 1.93497 -0.00001 0.00004 -0.00013 -0.00009 1.93489 A17 1.89478 0.00001 0.00002 0.00003 0.00005 1.89483 A18 1.89131 -0.00001 -0.00004 -0.00006 -0.00011 1.89121 A19 1.91696 0.00000 0.00005 -0.00009 -0.00004 1.91692 A20 1.85705 0.00000 0.00012 -0.00008 0.00004 1.85709 A21 1.98530 -0.00001 -0.00014 0.00021 0.00007 1.98537 A22 1.85639 -0.00001 0.00011 -0.00019 -0.00008 1.85631 A23 1.98566 -0.00002 -0.00016 0.00002 -0.00014 1.98552 A24 1.85191 0.00004 0.00006 0.00010 0.00015 1.85206 A25 1.91572 0.00000 -0.00006 0.00011 0.00004 1.91576 A26 1.91187 0.00000 -0.00004 0.00009 0.00004 1.91191 A27 1.91363 0.00001 0.00010 -0.00007 0.00003 1.91366 A28 1.91625 0.00001 -0.00007 0.00013 0.00006 1.91631 A29 1.89294 0.00000 0.00000 -0.00005 -0.00004 1.89290 A30 1.91333 -0.00001 0.00008 -0.00021 -0.00013 1.91319 A31 1.92860 -0.00003 -0.00006 -0.00019 -0.00025 1.92835 D1 -1.01135 0.00001 0.00048 -0.00023 0.00025 -1.01110 D2 -3.11656 0.00000 0.00063 -0.00051 0.00012 -3.11644 D3 1.06631 0.00001 0.00050 -0.00026 0.00024 1.06656 D4 1.07647 0.00000 0.00047 -0.00026 0.00021 1.07668 D5 -1.02873 0.00000 0.00062 -0.00054 0.00008 -1.02866 D6 -3.12905 0.00000 0.00049 -0.00029 0.00020 -3.12885 D7 -3.10361 0.00000 0.00051 -0.00039 0.00012 -3.10349 D8 1.07437 -0.00001 0.00066 -0.00067 -0.00001 1.07436 D9 -1.02594 0.00000 0.00053 -0.00042 0.00011 -1.02583 D10 1.03631 0.00000 0.00000 -0.00074 -0.00074 1.03557 D11 3.13886 0.00000 -0.00014 -0.00048 -0.00062 3.13824 D12 -1.05404 -0.00001 -0.00008 -0.00069 -0.00078 -1.05481 D13 3.14098 0.00000 -0.00002 -0.00072 -0.00075 3.14023 D14 -1.03965 0.00000 -0.00016 -0.00047 -0.00063 -1.04028 D15 1.05063 -0.00001 -0.00010 -0.00068 -0.00078 1.04985 D16 -1.05283 0.00000 -0.00001 -0.00073 -0.00075 -1.05358 D17 1.04972 0.00000 -0.00015 -0.00048 -0.00063 1.04910 D18 3.14001 -0.00001 -0.00009 -0.00069 -0.00078 3.13923 D19 3.11471 -0.00001 -0.00048 -0.00005 -0.00053 3.11418 D20 1.00982 -0.00001 -0.00033 -0.00032 -0.00065 1.00917 D21 -1.06798 0.00000 -0.00034 -0.00022 -0.00055 -1.06853 D22 -1.07587 0.00000 -0.00051 0.00009 -0.00042 -1.07629 D23 3.10243 0.00000 -0.00036 -0.00018 -0.00053 3.10190 D24 1.02463 0.00001 -0.00037 -0.00007 -0.00044 1.02419 D25 1.02705 -0.00001 -0.00047 -0.00008 -0.00055 1.02650 D26 -1.07783 -0.00001 -0.00032 -0.00035 -0.00067 -1.07851 D27 3.12755 0.00000 -0.00033 -0.00024 -0.00057 3.12698 D28 -1.07232 0.00000 0.00031 0.00185 0.00216 -1.07016 D29 1.01933 0.00000 0.00029 0.00191 0.00220 1.02153 D30 3.11144 0.00000 0.00025 0.00192 0.00217 3.11361 D31 -3.11553 0.00000 0.00014 0.00208 0.00222 -3.11331 D32 -1.02388 0.00000 0.00012 0.00214 0.00226 -1.02162 D33 1.06823 0.00001 0.00009 0.00214 0.00223 1.07046 D34 1.04764 0.00001 0.00024 0.00210 0.00234 1.04998 D35 3.13928 0.00001 0.00022 0.00216 0.00238 -3.14152 D36 -1.05179 0.00001 0.00018 0.00217 0.00235 -1.04944 D37 -1.10646 0.00001 0.00009 -0.00011 -0.00002 -1.10648 D38 1.10637 -0.00001 -0.00010 -0.00003 -0.00013 1.10624 D39 3.14124 -0.00001 -0.00002 -0.00019 -0.00020 3.14103 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004191 0.001800 NO RMS Displacement 0.001106 0.001200 YES Predicted change in Energy=-1.332550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507354 0.817468 -0.003982 2 1 0 -2.855460 0.327939 0.906181 3 1 0 -2.854195 1.850232 -0.030279 4 1 0 -2.850135 0.270861 -0.879617 5 6 0 -0.490378 1.528749 1.229660 6 1 0 -0.862874 1.013282 2.115492 7 1 0 0.600094 1.526524 1.222474 8 1 0 -0.857898 2.554710 1.217243 9 6 0 -0.490263 1.530220 -1.239765 10 1 0 0.599658 1.551141 -1.209970 11 1 0 -0.832102 0.982276 -2.114974 12 1 0 -0.884276 2.546305 -1.239716 13 6 0 -0.478038 -0.606631 0.016410 14 1 0 -0.849316 -1.058650 0.945138 15 1 0 0.616988 -0.539082 0.047002 16 7 0 -0.995094 0.823566 -0.001806 17 8 0 -0.968869 -1.208026 -1.132628 18 1 0 -0.674913 -2.128259 -1.185178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090510 0.000000 3 H 1.089766 1.787270 0.000000 4 H 1.087665 1.786717 1.793265 0.000000 5 C 2.469005 2.672114 2.697856 3.405845 0.000000 6 H 2.689763 2.429511 3.044696 3.670295 1.090485 7 H 3.415141 3.671172 3.688670 4.230787 1.090498 8 H 2.688885 3.007578 2.457194 3.685348 1.089873 9 C 2.470593 3.412436 2.674591 2.699016 2.469425 10 H 3.412654 4.232276 3.661997 3.694499 2.672166 11 H 2.699985 3.694525 3.031197 2.470764 3.406169 12 H 2.674004 3.662183 2.414091 3.028517 2.699703 13 C 2.479233 2.705041 3.418256 2.683226 2.456007 14 H 2.677636 2.439007 3.665046 3.016721 2.627626 15 H 3.406514 3.680734 4.214724 3.679072 2.626949 16 N 1.512274 2.128626 2.123937 2.125373 1.506164 17 O 2.782697 3.174138 3.758000 2.406301 3.646819 18 H 3.664747 3.893774 4.680967 3.252805 4.386251 6 7 8 9 10 6 H 0.000000 7 H 1.789183 0.000000 8 H 1.784062 1.784078 0.000000 9 C 3.415232 2.692863 2.687307 0.000000 10 H 3.672464 2.432568 3.003828 1.090529 0.000000 11 H 4.230692 3.672322 3.684682 1.087699 1.786779 12 H 3.688907 3.050522 2.457114 1.089805 1.786980 13 C 2.679246 2.677183 3.402994 2.478762 2.705812 14 H 2.379666 2.976715 3.623601 3.406606 3.681715 15 H 2.979677 2.376710 3.621644 2.676525 2.439122 16 N 2.129888 2.130173 2.121736 1.512203 2.128911 17 O 3.936460 3.935215 4.437611 2.781822 3.174786 18 H 4.560595 4.558494 5.266432 3.663543 3.893987 11 12 13 14 15 11 H 0.000000 12 H 1.793038 0.000000 13 C 2.681937 3.418170 0.000000 14 H 3.678310 4.215508 1.097590 0.000000 15 H 3.014720 3.664567 1.097534 1.796287 0.000000 16 N 2.125379 2.124272 1.520901 2.112034 2.111397 17 O 2.404399 3.756811 1.386679 2.086556 2.086613 18 H 3.250332 4.679568 1.948827 2.390131 2.390138 16 17 18 16 N 0.000000 17 O 2.325255 0.000000 18 H 3.196272 0.967471 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): 4.5737119 2.7359749 2.7257308 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 286.0284037333 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= 0.000460 0.000361 -0.000332 Rot= 1.000000 -0.000067 0.000011 -0.000085 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) = -289.393229907 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 0.000012743 -0.000008832 0.000014563 2 1 -0.000000326 -0.000000457 0.000002009 3 1 -0.000012647 0.000001056 -0.000005102 4 1 0.000001535 -0.000008381 -0.000007192 5 6 -0.000002674 0.000005672 0.000009765 6 1 0.000000802 -0.000007456 0.000002486 7 1 0.000000364 0.000002524 -0.000004026 8 1 -0.000005450 0.000000691 0.000002664 9 6 0.000006067 0.000006354 -0.000007022 10 1 -0.000003040 0.000003064 -0.000002974 11 1 0.000003149 0.000011324 0.000003288 12 1 -0.000009025 0.000009315 0.000003063 13 6 0.000038092 0.000005666 0.000014989 14 1 0.000001358 -0.000001202 -0.000006533 15 1 0.000001798 -0.000000432 -0.000009835 16 7 -0.000005709 -0.000012380 -0.000012997 17 8 -0.000033509 0.000006296 0.000003126 18 1 0.000006471 -0.000012822 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038092 RMS 0.000009712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021993 RMS 0.000007500 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.10D-08 DEPred=-1.33D-07 R= 1.58D-01 Trust test= 1.58D-01 RLast= 7.35D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00346 0.00560 0.01301 Eigenvalues --- 0.04489 0.04887 0.04957 0.05711 0.05757 Eigenvalues --- 0.05850 0.05872 0.05878 0.05908 0.06116 Eigenvalues --- 0.06549 0.09504 0.13354 0.14076 0.14506 Eigenvalues --- 0.14760 0.15884 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16183 0.16392 0.16950 Eigenvalues --- 0.22386 0.27979 0.28621 0.30045 0.30758 Eigenvalues --- 0.31856 0.33616 0.36575 0.37004 0.37221 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37311 Eigenvalues --- 0.37353 0.43719 0.55112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.06932770D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.46643 0.47237 0.04928 0.00558 0.00634 Iteration 1 RMS(Cart)= 0.00071389 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 0.00000 0.00000 0.00000 0.00001 2.06077 R2 2.05936 0.00001 -0.00003 0.00006 0.00003 2.05939 R3 2.05539 0.00001 -0.00002 0.00004 0.00002 2.05541 R4 2.85778 0.00000 0.00000 0.00002 0.00002 2.85780 R5 2.06072 0.00001 -0.00001 0.00002 0.00002 2.06074 R6 2.06074 0.00000 -0.00001 0.00002 0.00001 2.06075 R7 2.05956 0.00000 -0.00001 0.00003 0.00001 2.05957 R8 2.84624 0.00001 -0.00004 0.00010 0.00006 2.84630 R9 2.06080 0.00000 0.00000 0.00000 0.00001 2.06081 R10 2.05545 -0.00001 -0.00003 0.00004 0.00001 2.05546 R11 2.05943 0.00001 -0.00003 0.00006 0.00003 2.05947 R12 2.85765 0.00002 0.00003 0.00001 0.00004 2.85769 R13 2.07414 0.00000 0.00002 -0.00004 -0.00002 2.07412 R14 2.07404 0.00000 0.00002 -0.00004 -0.00002 2.07402 R15 2.87409 0.00001 -0.00019 0.00022 0.00003 2.87412 R16 2.62044 0.00001 0.00004 0.00002 0.00005 2.62050 R17 1.82826 0.00001 -0.00001 0.00004 0.00003 1.82829 A1 1.92193 0.00000 -0.00003 0.00005 0.00002 1.92195 A2 1.92381 0.00000 -0.00004 0.00006 0.00002 1.92382 A3 1.89634 0.00000 0.00002 -0.00002 0.00000 1.89634 A4 1.93535 0.00000 0.00006 -0.00010 -0.00004 1.93531 A5 1.89071 0.00001 0.00006 -0.00006 0.00000 1.89071 A6 1.89477 -0.00001 -0.00008 0.00008 0.00000 1.89476 A7 1.92407 0.00000 0.00002 -0.00002 0.00000 1.92407 A8 1.91670 0.00000 0.00001 0.00001 0.00001 1.91671 A9 1.90540 0.00000 -0.00003 0.00002 -0.00001 1.90538 A10 1.91670 0.00000 0.00001 0.00001 0.00002 1.91672 A11 1.90578 0.00000 -0.00003 0.00002 -0.00001 1.90577 A12 1.89487 0.00000 0.00002 -0.00003 -0.00001 1.89485 A13 1.92384 0.00000 -0.00006 0.00007 0.00001 1.92385 A14 1.92139 0.00000 -0.00003 0.00005 0.00002 1.92141 A15 1.89679 0.00000 0.00002 -0.00003 -0.00001 1.89678 A16 1.93489 0.00000 0.00007 -0.00010 -0.00002 1.93486 A17 1.89483 0.00001 -0.00002 0.00007 0.00005 1.89487 A18 1.89121 0.00000 0.00002 -0.00006 -0.00004 1.89117 A19 1.91692 0.00000 0.00004 -0.00002 0.00002 1.91694 A20 1.85709 0.00000 0.00003 -0.00005 -0.00002 1.85707 A21 1.98537 -0.00001 -0.00011 0.00001 -0.00010 1.98527 A22 1.85631 0.00001 0.00009 -0.00003 0.00006 1.85637 A23 1.98552 0.00001 -0.00001 0.00005 0.00004 1.98557 A24 1.85206 -0.00001 -0.00003 0.00004 0.00001 1.85207 A25 1.91576 0.00001 -0.00007 0.00007 0.00000 1.91576 A26 1.91191 0.00000 -0.00004 0.00005 0.00001 1.91193 A27 1.91366 -0.00001 0.00005 -0.00009 -0.00004 1.91362 A28 1.91631 -0.00001 -0.00008 0.00007 -0.00001 1.91630 A29 1.89290 0.00000 0.00002 -0.00003 -0.00001 1.89289 A30 1.91319 0.00001 0.00013 -0.00008 0.00005 1.91324 A31 1.92835 0.00000 0.00010 -0.00017 -0.00007 1.92828 D1 -1.01110 0.00000 0.00015 0.00042 0.00056 -1.01054 D2 -3.11644 0.00001 0.00032 0.00025 0.00056 -3.11587 D3 1.06656 0.00000 0.00016 0.00037 0.00053 1.06708 D4 1.07668 0.00000 0.00016 0.00043 0.00059 1.07727 D5 -1.02866 0.00001 0.00033 0.00026 0.00059 -1.02806 D6 -3.12885 0.00000 0.00017 0.00038 0.00055 -3.12830 D7 -3.10349 0.00000 0.00023 0.00032 0.00055 -3.10294 D8 1.07436 0.00001 0.00039 0.00015 0.00055 1.07491 D9 -1.02583 0.00000 0.00024 0.00027 0.00051 -1.02532 D10 1.03557 0.00000 0.00040 -0.00024 0.00016 1.03573 D11 3.13824 0.00000 0.00026 -0.00009 0.00017 3.13841 D12 -1.05481 0.00001 0.00038 -0.00016 0.00022 -1.05459 D13 3.14023 0.00000 0.00040 -0.00025 0.00015 3.14038 D14 -1.04028 0.00000 0.00025 -0.00009 0.00016 -1.04012 D15 1.04985 0.00001 0.00037 -0.00016 0.00021 1.05006 D16 -1.05358 0.00000 0.00040 -0.00024 0.00016 -1.05342 D17 1.04910 0.00000 0.00026 -0.00009 0.00017 1.04927 D18 3.13923 0.00001 0.00037 -0.00016 0.00022 3.13944 D19 3.11418 0.00000 -0.00002 -0.00004 -0.00006 3.11411 D20 1.00917 0.00000 0.00014 -0.00021 -0.00007 1.00911 D21 -1.06853 0.00000 0.00009 -0.00017 -0.00008 -1.06861 D22 -1.07629 0.00000 -0.00009 0.00006 -0.00003 -1.07632 D23 3.10190 0.00000 0.00007 -0.00010 -0.00003 3.10186 D24 1.02419 0.00000 0.00002 -0.00006 -0.00004 1.02415 D25 1.02650 0.00000 0.00000 -0.00005 -0.00005 1.02644 D26 -1.07851 0.00000 0.00016 -0.00022 -0.00006 -1.07857 D27 3.12698 0.00000 0.00011 -0.00018 -0.00007 3.12691 D28 -1.07016 0.00000 -0.00099 -0.00043 -0.00143 -1.07159 D29 1.02153 0.00000 -0.00104 -0.00042 -0.00146 1.02007 D30 3.11361 0.00000 -0.00105 -0.00039 -0.00145 3.11217 D31 -3.11331 -0.00001 -0.00110 -0.00037 -0.00147 -3.11477 D32 -1.02162 -0.00001 -0.00114 -0.00036 -0.00150 -1.02311 D33 1.07046 -0.00001 -0.00115 -0.00033 -0.00148 1.06898 D34 1.04998 -0.00002 -0.00112 -0.00043 -0.00155 1.04843 D35 -3.14152 -0.00002 -0.00116 -0.00041 -0.00158 3.14009 D36 -1.04944 -0.00002 -0.00118 -0.00039 -0.00157 -1.05101 D37 -1.10648 0.00000 0.00006 -0.00003 0.00002 -1.10646 D38 1.10624 0.00000 0.00001 -0.00001 0.00000 1.10624 D39 3.14103 0.00001 0.00010 0.00000 0.00010 3.14113 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.167026D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507252 0.817323 -0.004279 2 1 0 -2.855438 0.328109 0.906026 3 1 0 -2.854219 1.850049 -0.031067 4 1 0 -2.849833 0.270337 -0.879771 5 6 0 -0.490525 1.528658 1.229809 6 1 0 -0.862966 1.012884 2.115497 7 1 0 0.599954 1.526696 1.222698 8 1 0 -0.858310 2.554534 1.217582 9 6 0 -0.490030 1.530539 -1.239652 10 1 0 0.599885 1.551629 -1.209634 11 1 0 -0.831620 0.982718 -2.115041 12 1 0 -0.884234 2.546569 -1.239484 13 6 0 -0.477813 -0.606566 0.016230 14 1 0 -0.847961 -1.058253 0.945554 15 1 0 0.617238 -0.539003 0.045451 16 7 0 -0.994984 0.823606 -0.001877 17 8 0 -0.970114 -1.208467 -1.131948 18 1 0 -0.676202 -2.128735 -1.184410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090513 0.000000 3 H 1.089783 1.787301 0.000000 4 H 1.087677 1.786740 1.793267 0.000000 5 C 2.469040 2.671884 2.698176 3.405882 0.000000 6 H 2.689865 2.429338 3.045271 3.670238 1.090495 7 H 3.415174 3.671053 3.688875 4.230821 1.090505 8 H 2.688839 3.007084 2.457453 3.685459 1.089880 9 C 2.470629 3.412466 2.674351 2.699314 2.469462 10 H 3.412681 4.232290 3.661818 3.694737 2.672154 11 H 2.700076 3.694752 3.030860 2.471146 3.406232 12 H 2.673988 3.662024 2.413764 3.028896 2.699733 13 C 2.479214 2.705264 3.418260 2.682956 2.456037 14 H 2.678286 2.439985 3.665663 3.017359 2.626913 15 H 3.406543 3.681298 4.214789 3.678539 2.627749 16 N 1.512283 2.128637 2.123957 2.125387 1.506196 17 O 2.781772 3.173145 3.757168 2.404953 3.646883 18 H 3.663975 3.892952 4.680244 3.251619 4.386280 6 7 8 9 10 6 H 0.000000 7 H 1.789198 0.000000 8 H 1.784085 1.784100 0.000000 9 C 3.415271 2.692814 2.687414 0.000000 10 H 3.672422 2.432460 3.003919 1.090533 0.000000 11 H 4.230762 3.672304 3.684791 1.087702 1.786793 12 H 3.688976 3.050458 2.457215 1.089822 1.787010 13 C 2.679158 2.677304 3.403025 2.478832 2.705917 14 H 2.378782 2.975774 3.623029 3.406624 3.681384 15 H 2.980680 2.377672 3.622307 2.675918 2.438501 16 N 2.129913 2.130199 2.121761 1.512223 2.128920 17 O 3.935960 3.935808 4.437676 2.782847 3.176329 18 H 4.560049 4.559048 5.266473 3.664424 3.895397 11 12 13 14 15 11 H 0.000000 12 H 1.793041 0.000000 13 C 2.682037 3.418224 0.000000 14 H 3.678733 4.215501 1.097576 0.000000 15 H 3.013727 3.664182 1.097523 1.796278 0.000000 16 N 2.125433 2.124273 1.520916 2.112022 2.111446 17 O 2.405607 3.757557 1.386707 2.086505 2.086657 18 H 3.251365 4.680254 1.948818 2.390017 2.390145 16 17 18 16 N 0.000000 17 O 2.325296 0.000000 18 H 3.196299 0.967487 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): 4.5735993 2.7358969 2.7256522 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 286.0249462656 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= -0.000319 -0.000273 0.000130 Rot= 1.000000 0.000030 -0.000012 0.000058 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) = -289.393229981 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 0.000001955 0.000003716 0.000007345 2 1 0.000000331 -0.000002712 -0.000001870 3 1 -0.000005583 -0.000007703 0.000003959 4 1 0.000003795 -0.000000434 0.000005093 5 6 -0.000003279 0.000001910 -0.000002113 6 1 0.000001988 -0.000001204 -0.000004229 7 1 -0.000002750 0.000001430 -0.000003315 8 1 -0.000000981 -0.000002961 0.000001739 9 6 -0.000002452 0.000005345 0.000007362 10 1 -0.000006182 0.000005778 -0.000003564 11 1 -0.000002401 0.000002233 0.000004473 12 1 -0.000001383 -0.000000974 -0.000003399 13 6 0.000005719 -0.000000345 0.000006789 14 1 -0.000001146 -0.000003253 0.000001000 15 1 0.000006284 0.000004130 -0.000006911 16 7 -0.000001223 -0.000014840 -0.000009240 17 8 0.000003848 0.000008716 0.000002044 18 1 0.000003460 0.000001171 -0.000005162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014840 RMS 0.000004637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014693 RMS 0.000003260 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.35D-08 DEPred=-8.17D-08 R= 9.00D-01 Trust test= 9.00D-01 RLast= 4.83D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00232 0.00350 0.00599 0.01304 Eigenvalues --- 0.04512 0.04899 0.04907 0.05679 0.05759 Eigenvalues --- 0.05850 0.05877 0.05882 0.05922 0.06185 Eigenvalues --- 0.06503 0.09554 0.13354 0.14270 0.14678 Eigenvalues --- 0.14999 0.15909 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16132 0.16282 0.16650 0.16970 Eigenvalues --- 0.22039 0.28182 0.28612 0.29662 0.31782 Eigenvalues --- 0.31863 0.34868 0.36668 0.36976 0.37227 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37331 Eigenvalues --- 0.37395 0.44100 0.54994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.01878243D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.76980 0.11110 0.10456 0.01438 0.00015 Iteration 1 RMS(Cart)= 0.00006732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 0.00000 0.00000 0.00000 -0.00001 2.06076 R2 2.05939 0.00000 -0.00002 0.00001 -0.00001 2.05938 R3 2.05541 -0.00001 -0.00001 0.00000 -0.00001 2.05540 R4 2.85780 0.00000 0.00000 0.00000 0.00000 2.85780 R5 2.06074 0.00000 -0.00001 0.00000 -0.00001 2.06073 R6 2.06075 0.00000 -0.00001 0.00000 -0.00001 2.06075 R7 2.05957 0.00000 -0.00001 0.00000 -0.00001 2.05957 R8 2.84630 -0.00001 -0.00003 0.00000 -0.00002 2.84627 R9 2.06081 0.00000 0.00000 0.00000 -0.00001 2.06080 R10 2.05546 0.00000 -0.00001 0.00000 -0.00001 2.05545 R11 2.05947 0.00000 -0.00002 0.00001 -0.00001 2.05946 R12 2.85769 0.00000 0.00000 0.00000 0.00000 2.85769 R13 2.07412 0.00001 0.00002 0.00000 0.00001 2.07413 R14 2.07402 0.00000 0.00002 0.00000 0.00001 2.07403 R15 2.87412 0.00000 -0.00004 0.00003 -0.00001 2.87411 R16 2.62050 0.00000 -0.00002 0.00001 -0.00001 2.62049 R17 1.82829 0.00000 -0.00001 0.00001 0.00000 1.82829 A1 1.92195 0.00000 -0.00002 0.00000 -0.00001 1.92194 A2 1.92382 0.00000 -0.00002 0.00001 -0.00001 1.92381 A3 1.89634 0.00000 0.00001 0.00001 0.00002 1.89636 A4 1.93531 0.00000 0.00002 -0.00002 -0.00001 1.93531 A5 1.89071 0.00001 0.00002 0.00002 0.00004 1.89075 A6 1.89476 -0.00001 -0.00001 -0.00002 -0.00003 1.89473 A7 1.92407 0.00000 0.00000 0.00001 0.00001 1.92408 A8 1.91671 0.00000 -0.00001 0.00001 0.00000 1.91671 A9 1.90538 0.00000 0.00000 -0.00002 -0.00001 1.90537 A10 1.91672 0.00000 -0.00001 0.00001 0.00000 1.91672 A11 1.90577 0.00000 0.00000 -0.00002 -0.00002 1.90575 A12 1.89485 0.00000 0.00001 0.00000 0.00002 1.89487 A13 1.92385 0.00000 -0.00002 0.00001 -0.00001 1.92383 A14 1.92141 0.00000 -0.00002 0.00000 -0.00002 1.92139 A15 1.89678 0.00000 0.00001 0.00001 0.00002 1.89680 A16 1.93486 0.00000 0.00002 -0.00003 -0.00001 1.93485 A17 1.89487 -0.00001 -0.00001 -0.00002 -0.00003 1.89484 A18 1.89117 0.00001 0.00002 0.00002 0.00004 1.89121 A19 1.91694 0.00000 0.00000 0.00004 0.00004 1.91698 A20 1.85707 0.00000 0.00001 0.00001 0.00002 1.85709 A21 1.98527 0.00000 0.00001 -0.00001 0.00000 1.98527 A22 1.85637 0.00000 0.00001 0.00000 0.00001 1.85637 A23 1.98557 0.00000 0.00000 -0.00001 -0.00001 1.98555 A24 1.85207 -0.00001 -0.00003 -0.00003 -0.00005 1.85201 A25 1.91576 0.00000 -0.00001 -0.00001 -0.00002 1.91574 A26 1.91193 0.00000 -0.00001 0.00002 0.00000 1.91193 A27 1.91362 0.00000 0.00001 0.00001 0.00002 1.91364 A28 1.91630 0.00000 -0.00001 -0.00001 -0.00002 1.91628 A29 1.89289 0.00000 0.00001 -0.00001 0.00000 1.89289 A30 1.91324 0.00000 0.00001 0.00000 0.00001 1.91325 A31 1.92828 0.00000 0.00005 -0.00001 0.00004 1.92831 D1 -1.01054 0.00000 -0.00006 -0.00006 -0.00012 -1.01065 D2 -3.11587 0.00000 -0.00004 -0.00005 -0.00008 -3.11596 D3 1.06708 0.00000 -0.00005 -0.00007 -0.00011 1.06697 D4 1.07727 0.00000 -0.00006 -0.00003 -0.00010 1.07718 D5 -1.02806 0.00000 -0.00004 -0.00002 -0.00006 -1.02813 D6 -3.12830 0.00000 -0.00005 -0.00004 -0.00009 -3.12839 D7 -3.10294 0.00000 -0.00004 -0.00006 -0.00010 -3.10304 D8 1.07491 0.00000 -0.00001 -0.00005 -0.00006 1.07484 D9 -1.02532 0.00000 -0.00002 -0.00007 -0.00009 -1.02542 D10 1.03573 0.00000 0.00004 0.00004 0.00009 1.03582 D11 3.13841 0.00000 0.00002 0.00005 0.00007 3.13848 D12 -1.05459 0.00000 0.00003 0.00005 0.00007 -1.05452 D13 3.14038 0.00000 0.00005 0.00003 0.00008 3.14046 D14 -1.04012 0.00000 0.00002 0.00004 0.00006 -1.04006 D15 1.05006 0.00000 0.00003 0.00004 0.00007 1.05012 D16 -1.05342 0.00000 0.00005 0.00004 0.00008 -1.05334 D17 1.04927 0.00000 0.00002 0.00004 0.00006 1.04933 D18 3.13944 0.00000 0.00003 0.00004 0.00007 3.13951 D19 3.11411 0.00000 -0.00001 -0.00006 -0.00007 3.11404 D20 1.00911 0.00000 0.00001 -0.00005 -0.00004 1.00907 D21 -1.06861 0.00000 0.00000 -0.00004 -0.00004 -1.06865 D22 -1.07632 0.00000 -0.00003 -0.00006 -0.00009 -1.07641 D23 3.10186 0.00000 -0.00001 -0.00004 -0.00006 3.10181 D24 1.02415 0.00000 -0.00002 -0.00003 -0.00006 1.02409 D25 1.02644 0.00000 -0.00001 -0.00009 -0.00009 1.02635 D26 -1.07857 0.00000 0.00001 -0.00007 -0.00006 -1.07862 D27 3.12691 0.00000 0.00000 -0.00006 -0.00006 3.12685 D28 -1.07159 0.00000 0.00010 0.00003 0.00014 -1.07145 D29 1.02007 0.00000 0.00011 0.00002 0.00012 1.02020 D30 3.11217 0.00000 0.00011 0.00000 0.00011 3.11228 D31 -3.11477 0.00000 0.00009 -0.00001 0.00008 -3.11470 D32 -1.02311 0.00000 0.00009 -0.00003 0.00006 -1.02305 D33 1.06898 0.00000 0.00009 -0.00004 0.00005 1.06903 D34 1.04843 0.00000 0.00010 0.00001 0.00012 1.04854 D35 3.14009 0.00000 0.00011 0.00000 0.00010 3.14019 D36 -1.05101 0.00000 0.00011 -0.00002 0.00009 -1.05092 D37 -1.10646 0.00000 0.00000 -0.00004 -0.00004 -1.10650 D38 1.10624 0.00000 0.00001 -0.00001 0.00000 1.10624 D39 3.14113 0.00000 0.00000 -0.00003 -0.00003 3.14110 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.820684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5062 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5122 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0975 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5209 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3867 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.1199 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2269 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.6521 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.8854 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.3295 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.562 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2411 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8194 -DE/DX = 0.0 ! ! A9 A(6,5,16) 109.1704 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.8201 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.1923 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.5672 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2284 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0887 -DE/DX = 0.0 ! ! A15 A(10,9,16) 108.6772 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.8594 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.5682 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.3559 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8325 -DE/DX = 0.0 ! ! A20 A(14,13,16) 106.4025 -DE/DX = 0.0 ! ! A21 A(14,13,17) 113.7479 -DE/DX = 0.0 ! ! A22 A(15,13,16) 106.3619 -DE/DX = 0.0 ! ! A23 A(15,13,17) 113.7645 -DE/DX = 0.0 ! ! A24 A(16,13,17) 106.1156 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.765 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.5454 -DE/DX = 0.0 ! ! A27 A(1,16,13) 109.6423 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.7961 -DE/DX = 0.0 ! ! A29 A(5,16,13) 108.4544 -DE/DX = 0.0 ! ! A30 A(9,16,13) 109.6205 -DE/DX = 0.0 ! ! A31 A(13,17,18) 110.4821 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -57.8994 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -178.5263 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) 61.1393 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 61.7232 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -58.9038 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) -179.2381 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -177.7855 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 61.5876 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -58.7468 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.3428 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) 179.8179 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -60.4238 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.9303 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -59.5945 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 60.1638 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.3566 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 60.1185 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 179.8768 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 178.4256 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 57.8176 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -61.2267 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -61.6683 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 177.7236 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 58.6794 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 58.8108 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -61.7972 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 179.1585 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -61.3974 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 58.4459 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) 178.314 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -178.4634 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -58.6201 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 61.248 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 60.0705 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 179.9137 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) -60.2182 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) -63.3953 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) 63.383 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) 179.9736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507252 0.817323 -0.004279 2 1 0 -2.855438 0.328109 0.906026 3 1 0 -2.854219 1.850049 -0.031067 4 1 0 -2.849833 0.270337 -0.879771 5 6 0 -0.490525 1.528658 1.229809 6 1 0 -0.862966 1.012884 2.115497 7 1 0 0.599954 1.526696 1.222698 8 1 0 -0.858310 2.554534 1.217582 9 6 0 -0.490030 1.530539 -1.239652 10 1 0 0.599885 1.551629 -1.209634 11 1 0 -0.831620 0.982718 -2.115041 12 1 0 -0.884234 2.546569 -1.239484 13 6 0 -0.477813 -0.606566 0.016230 14 1 0 -0.847961 -1.058253 0.945554 15 1 0 0.617238 -0.539003 0.045451 16 7 0 -0.994984 0.823606 -0.001877 17 8 0 -0.970114 -1.208467 -1.131948 18 1 0 -0.676202 -2.128735 -1.184410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090513 0.000000 3 H 1.089783 1.787301 0.000000 4 H 1.087677 1.786740 1.793267 0.000000 5 C 2.469040 2.671884 2.698176 3.405882 0.000000 6 H 2.689865 2.429338 3.045271 3.670238 1.090495 7 H 3.415174 3.671053 3.688875 4.230821 1.090505 8 H 2.688839 3.007084 2.457453 3.685459 1.089880 9 C 2.470629 3.412466 2.674351 2.699314 2.469462 10 H 3.412681 4.232290 3.661818 3.694737 2.672154 11 H 2.700076 3.694752 3.030860 2.471146 3.406232 12 H 2.673988 3.662024 2.413764 3.028896 2.699733 13 C 2.479214 2.705264 3.418260 2.682956 2.456037 14 H 2.678286 2.439985 3.665663 3.017359 2.626913 15 H 3.406543 3.681298 4.214789 3.678539 2.627749 16 N 1.512283 2.128637 2.123957 2.125387 1.506196 17 O 2.781772 3.173145 3.757168 2.404953 3.646883 18 H 3.663975 3.892952 4.680244 3.251619 4.386280 6 7 8 9 10 6 H 0.000000 7 H 1.789198 0.000000 8 H 1.784085 1.784100 0.000000 9 C 3.415271 2.692814 2.687414 0.000000 10 H 3.672422 2.432460 3.003919 1.090533 0.000000 11 H 4.230762 3.672304 3.684791 1.087702 1.786793 12 H 3.688976 3.050458 2.457215 1.089822 1.787010 13 C 2.679158 2.677304 3.403025 2.478832 2.705917 14 H 2.378782 2.975774 3.623029 3.406624 3.681384 15 H 2.980680 2.377672 3.622307 2.675918 2.438501 16 N 2.129913 2.130199 2.121761 1.512223 2.128920 17 O 3.935960 3.935808 4.437676 2.782847 3.176329 18 H 4.560049 4.559048 5.266473 3.664424 3.895397 11 12 13 14 15 11 H 0.000000 12 H 1.793041 0.000000 13 C 2.682037 3.418224 0.000000 14 H 3.678733 4.215501 1.097576 0.000000 15 H 3.013727 3.664182 1.097523 1.796278 0.000000 16 N 2.125433 2.124273 1.520916 2.112022 2.111446 17 O 2.405607 3.757557 1.386707 2.086505 2.086657 18 H 3.251365 4.680254 1.948818 2.390017 2.390145 16 17 18 16 N 0.000000 17 O 2.325296 0.000000 18 H 3.196299 0.967487 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): 4.5735993 2.7358969 2.7256522 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34191 -14.64137 -10.46952 -10.41283 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23885 -1.17385 -0.92218 -0.91705 Alpha occ. eigenvalues -- -0.90694 -0.79691 -0.73183 -0.69965 -0.69920 Alpha occ. eigenvalues -- -0.66104 -0.63919 -0.60273 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57101 -0.54092 -0.46629 Alpha virt. eigenvalues -- -0.11995 -0.09179 -0.06445 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04477 -0.02452 -0.01984 -0.01406 -0.00500 Alpha virt. eigenvalues -- -0.00464 0.00335 0.01528 0.02200 0.04012 Alpha virt. eigenvalues -- 0.05270 0.06475 0.29046 0.29933 0.30279 Alpha virt. eigenvalues -- 0.32436 0.33187 0.37567 0.42038 0.42694 Alpha virt. eigenvalues -- 0.47070 0.52046 0.55411 0.55679 0.57979 Alpha virt. eigenvalues -- 0.62190 0.62456 0.63982 0.67184 0.67416 Alpha virt. eigenvalues -- 0.69165 0.70031 0.71264 0.72178 0.72898 Alpha virt. eigenvalues -- 0.73562 0.74557 0.75321 0.78063 0.78478 Alpha virt. eigenvalues -- 0.84831 0.89317 1.00386 1.04518 1.13615 Alpha virt. eigenvalues -- 1.16070 1.24962 1.28014 1.29356 1.31145 Alpha virt. eigenvalues -- 1.31228 1.41961 1.44998 1.56037 1.62152 Alpha virt. eigenvalues -- 1.62401 1.63676 1.64544 1.65726 1.67050 Alpha virt. eigenvalues -- 1.68245 1.70884 1.76664 1.79015 1.82902 Alpha virt. eigenvalues -- 1.82931 1.84630 1.86846 1.86987 1.88231 Alpha virt. eigenvalues -- 1.91243 1.91983 1.92631 1.92943 1.93526 Alpha virt. eigenvalues -- 1.97068 2.09940 2.11725 2.15814 2.21501 Alpha virt. eigenvalues -- 2.23429 2.23950 2.35178 2.37446 2.40702 Alpha virt. eigenvalues -- 2.43398 2.45100 2.46855 2.46951 2.47485 Alpha virt. eigenvalues -- 2.49896 2.50755 2.54044 2.63357 2.67335 Alpha virt. eigenvalues -- 2.68964 2.70142 2.71344 2.74369 2.74601 Alpha virt. eigenvalues -- 2.75403 2.83454 2.98219 3.04605 3.05596 Alpha virt. eigenvalues -- 3.07435 3.21432 3.22070 3.23061 3.24392 Alpha virt. eigenvalues -- 3.24898 3.28048 3.31195 3.32474 3.83871 Alpha virt. eigenvalues -- 4.00482 4.32687 4.33578 4.34320 4.34536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939401 0.387630 0.390356 0.390772 -0.042153 -0.003441 2 H 0.387630 0.510618 -0.024479 -0.021468 -0.002989 0.003304 3 H 0.390356 -0.024479 0.505895 -0.021759 -0.003225 -0.000395 4 H 0.390772 -0.021468 -0.021759 0.467678 0.003523 0.000013 5 C -0.042153 -0.002989 -0.003225 0.003523 4.919891 0.389011 6 H -0.003441 0.003304 -0.000395 0.000013 0.389011 0.502747 7 H 0.004011 0.000014 0.000022 -0.000179 0.388978 -0.023736 8 H -0.003027 -0.000419 0.003157 0.000018 0.392228 -0.022776 9 C -0.046412 0.003832 -0.003550 -0.002385 -0.042106 0.004007 10 H 0.003831 -0.000202 0.000046 0.000030 -0.002964 0.000014 11 H -0.002402 0.000030 -0.000408 0.002616 0.003522 -0.000179 12 H -0.003540 0.000046 0.003275 -0.000410 -0.003240 0.000021 13 C -0.038919 -0.002199 0.003906 -0.005763 -0.041639 -0.003434 14 H -0.007938 0.004094 -0.000082 -0.000188 -0.001135 0.004535 15 H 0.005107 -0.000080 -0.000136 0.000274 -0.001200 -0.000768 16 N 0.228351 -0.029495 -0.029429 -0.027528 0.240340 -0.028900 17 O -0.002392 -0.000695 0.000196 0.010274 0.002133 0.000006 18 H 0.000177 -0.000026 0.000000 -0.000242 -0.000130 -0.000003 7 8 9 10 11 12 1 C 0.004011 -0.003027 -0.046412 0.003831 -0.002402 -0.003540 2 H 0.000014 -0.000419 0.003832 -0.000202 0.000030 0.000046 3 H 0.000022 0.003157 -0.003550 0.000046 -0.000408 0.003275 4 H -0.000179 0.000018 -0.002385 0.000030 0.002616 -0.000410 5 C 0.388978 0.392228 -0.042106 -0.002964 0.003522 -0.003240 6 H -0.023736 -0.022776 0.004007 0.000014 -0.000179 0.000021 7 H 0.502755 -0.022776 -0.003436 0.003284 0.000011 -0.000389 8 H -0.022776 0.493803 -0.003010 -0.000424 0.000019 0.003162 9 C -0.003436 -0.003010 4.939537 0.387624 0.390753 0.390355 10 H 0.003284 -0.000424 0.387624 0.510596 -0.021477 -0.024485 11 H 0.000011 0.000019 0.390753 -0.021477 0.467718 -0.021765 12 H -0.000389 0.003162 0.390355 -0.024485 -0.021765 0.505824 13 C -0.003418 0.003578 -0.038939 -0.002227 -0.005752 0.003905 14 H -0.000781 -0.000102 0.005099 -0.000080 0.000276 -0.000136 15 H 0.004560 -0.000106 -0.007946 0.004107 -0.000197 -0.000082 16 N -0.028886 -0.028215 0.228444 -0.029481 -0.027538 -0.029392 17 O 0.000007 -0.000078 -0.002434 -0.000686 0.010300 0.000194 18 H -0.000003 0.000004 0.000177 -0.000026 -0.000243 0.000000 13 14 15 16 17 18 1 C -0.038919 -0.007938 0.005107 0.228351 -0.002392 0.000177 2 H -0.002199 0.004094 -0.000080 -0.029495 -0.000695 -0.000026 3 H 0.003906 -0.000082 -0.000136 -0.029429 0.000196 0.000000 4 H -0.005763 -0.000188 0.000274 -0.027528 0.010274 -0.000242 5 C -0.041639 -0.001135 -0.001200 0.240340 0.002133 -0.000130 6 H -0.003434 0.004535 -0.000768 -0.028900 0.000006 -0.000003 7 H -0.003418 -0.000781 0.004560 -0.028886 0.000007 -0.000003 8 H 0.003578 -0.000102 -0.000106 -0.028215 -0.000078 0.000004 9 C -0.038939 0.005099 -0.007946 0.228444 -0.002434 0.000177 10 H -0.002227 -0.000080 0.004107 -0.029481 -0.000686 -0.000026 11 H -0.005752 0.000276 -0.000197 -0.027538 0.010300 -0.000243 12 H 0.003905 -0.000136 -0.000082 -0.029392 0.000194 0.000000 13 C 4.703079 0.385518 0.385472 0.221547 0.251871 -0.019184 14 H 0.385518 0.577845 -0.046739 -0.036516 -0.035995 -0.002096 15 H 0.385472 -0.046739 0.577933 -0.036511 -0.035948 -0.002099 16 N 0.221547 -0.036516 -0.036511 6.878259 -0.060039 0.004693 17 O 0.251871 -0.035995 -0.035948 -0.060039 8.082697 0.299672 18 H -0.019184 -0.002096 -0.002099 0.004693 0.299672 0.356649 Mulliken charges: 1 1 C -0.199411 2 H 0.172484 3 H 0.176609 4 H 0.204722 5 C -0.198848 6 H 0.179974 7 H 0.179962 8 H 0.184964 9 C -0.199613 10 H 0.172519 11 H 0.204714 12 H 0.176655 13 C 0.202596 14 H 0.154420 15 H 0.154358 16 N -0.409704 17 O -0.519084 18 H 0.362682 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354404 5 C 0.346052 9 C 0.354275 13 C 0.511374 16 N -0.409704 17 O -0.156402 Electronic spatial extent (au): = 823.1831 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9674 Y= 2.5357 Z= 0.4929 Tot= 4.7343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7486 YY= -22.3599 ZZ= -31.8012 XY= -4.1425 XZ= -1.1136 YZ= 1.3171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4454 YY= 4.9433 ZZ= -4.4979 XY= -4.1425 XZ= -1.1136 YZ= 1.3171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 87.6280 YYY= -58.1980 ZZZ= 18.2493 XYY= 25.7844 XXY= -9.4476 XXZ= 7.2815 XZZ= 32.6896 YZZ= -15.3152 YYZ= -0.7821 XYZ= 0.4669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.5249 YYYY= -293.3459 ZZZZ= -218.0318 XXXY= 38.0498 XXXZ= -17.9657 YYYX= 48.2972 YYYZ= -2.6906 ZZZX= -18.4103 ZZZY= -20.4805 XXYY= -116.4995 XXZZ= -102.2393 YYZZ= -82.0463 XXYZ= -9.3979 YYXZ= -2.4440 ZZXY= 18.4719 N-N= 2.860249462656D+02 E-N=-1.234262400449D+03 KE= 2.866391506367D+02 1\1\GINC-CX1-7-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\1 5-Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\[N(CH3) 3(CH2OH)]+ optimisation\\1,1\C,-2.5072520607,0.8173230631,-0.004279208 2\H,-2.8554378595,0.3281093262,0.9060261551\H,-2.8542193908,1.85004877 05,-0.0310673513\H,-2.8498331537,0.2703365739,-0.8797706567\C,-0.49052 51098,1.528657638,1.2298090384\H,-0.8629658572,1.0128839947,2.11549745 58\H,0.5999544984,1.5266958531,1.2226976097\H,-0.8583102339,2.55453418 85,1.2175817393\C,-0.4900300591,1.5305391953,-1.2396522144\H,0.5998852 447,1.551629439,-1.209634335\H,-0.8316201711,0.9827184751,-2.115040561 9\H,-0.8842336382,2.5465689504,-1.2394838327\C,-0.4778132692,-0.606566 3361,0.0162300267\H,-0.8479608557,-1.0582533801,0.9455543062\H,0.61723 82871,-0.5390034518,0.0454506539\N,-0.9949837836,0.823606188,-0.001877 1762\O,-0.9701139385,-1.208466906,-1.1319481082\H,-0.6762021093,-2.128 7354618,-1.1844100004\\Version=ES64L-G09RevD.01\HF=-289.39323\RMSD=6.8 12e-09\RMSF=4.637e-06\Dipole=0.3000395,0.085561,0.5371421\Quadrupole=- 0.3311224,3.6752377,-3.3441153,-3.0798825,-0.827925,0.9792194\PG=C01 [ X(C4H12N1O1)]\\@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 9 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:51:44 2013.