Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63992/Gau-10670.inp -scrdir=/home/scan-user-1/run/63992/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10671. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729250.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ N(CH3)3(CH2OH) opt ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.83742 -2.44534 1.2574 H 1.90742 -2.44552 1.2575 H 0.48092 -1.43647 1.25731 H 0.48058 -2.94963 2.13106 C -1.21593 -3.17128 0. H -1.57258 -2.16247 0.00196 H -1.5726 -3.67398 -0.87463 H -1.5726 -3.67737 0.87267 C 0.83739 -4.62323 0. H 0.48052 -5.12769 -0.87353 H 1.90739 -4.62324 -0.00023 H 0.48091 -5.12756 0.87377 C 0.83742 -2.44534 -1.2574 H 0.48061 -1.43658 -1.2575 H 1.90742 -2.4452 -1.25731 N 0.32407 -3.1713 0. O 0.36094 -3.11958 -2.425 H 0.67928 -2.66634 -3.20911 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) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 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) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 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) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.9889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -60.0111 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,16,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9866 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 59.9867 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0133 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 179.9867 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,16,1) 59.9867 estimate D2E/DX2 ! ! D26 D(12,9,16,5) -60.0133 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -60.0103 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 179.9897 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,16,9) -60.0103 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 179.9897 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -60.0103 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 59.9897 estimate D2E/DX2 ! ! D37 D(14,13,17,18) 59.8885 estimate D2E/DX2 ! ! D38 D(15,13,17,18) -60.1116 estimate D2E/DX2 ! ! D39 D(16,13,17,18) 179.8885 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837416 -2.445340 1.257405 2 1 0 1.907416 -2.445523 1.257502 3 1 0 0.480921 -1.436474 1.257307 4 1 0 0.480584 -2.949626 2.131056 5 6 0 -1.215926 -3.171277 0.000000 6 1 0 -1.572580 -2.162469 0.001956 7 1 0 -1.572598 -3.673981 -0.874628 8 1 0 -1.572599 -3.677369 0.872672 9 6 0 0.837390 -4.623229 0.000000 10 1 0 0.480525 -5.127695 -0.873534 11 1 0 1.907390 -4.623241 -0.000235 12 1 0 0.480909 -5.127559 0.873769 13 6 0 0.837416 -2.445340 -1.257405 14 1 0 0.480614 -1.436583 -1.257496 15 1 0 1.907416 -2.445196 -1.257314 16 7 0 0.324074 -3.171296 0.000000 17 8 0 0.360939 -3.119583 -2.424995 18 1 0 0.679278 -2.666344 -3.209109 --------------------------------------------------------------------- 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 3.444314 2.733067 2.732888 0.000000 6 H 2.732078 3.710376 2.513930 3.060746 1.070000 7 H 3.444313 4.262111 3.710597 3.711386 1.070000 8 H 2.733878 3.711610 3.063740 2.515691 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514810 10 H 3.444314 3.710981 4.262112 3.711003 2.732869 11 H 2.733085 2.514828 3.711026 3.062542 3.444314 12 H 2.732869 3.061943 3.710959 2.514790 2.733086 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.733062 3.062506 2.514803 3.711009 2.732894 15 H 2.732894 2.514816 3.061981 3.710977 3.444314 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 3.773818 4.050523 4.050506 4.560790 2.893057 18 H 4.474774 4.637640 4.636896 5.351364 3.761002 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 3.444313 2.733878 2.732078 0.000000 10 H 3.711372 2.515671 3.060718 1.070000 0.000000 11 H 4.262111 3.711600 3.710386 1.070000 1.747303 12 H 3.710611 3.063768 2.513951 1.070000 1.747303 13 C 2.733878 2.732078 3.444313 2.514809 2.733085 14 H 2.515698 3.060755 3.711390 3.444314 3.711029 15 H 3.711613 3.710372 4.262111 2.733060 3.062532 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 O 3.247254 2.539599 3.863198 2.892846 2.540442 18 H 3.954200 3.396481 4.770121 3.762018 3.398920 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732869 3.444314 0.000000 14 H 3.710955 4.262112 1.070000 0.000000 15 H 2.514782 3.710998 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 O 3.245298 3.863703 1.430000 2.051796 2.051796 18 H 3.954058 4.771459 1.970533 2.315292 2.316621 16 17 18 16 N 0.000000 17 O 2.425826 0.000000 18 H 3.267955 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): 4.4596161 2.5857889 2.5828412 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5057079414 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.383993951 A.U. after 12 cycles Convg = 0.7606D-08 -V/T = 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33150 -14.64706 -10.46511 -10.41112 -10.40140 Alpha occ. eigenvalues -- -10.40139 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72107 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65775 -0.63815 -0.60668 -0.59313 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53257 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09479 -0.06928 -0.06330 -0.06109 Alpha virt. eigenvalues -- -0.05008 -0.02561 -0.02364 -0.01292 -0.00342 Alpha virt. eigenvalues -- -0.00128 0.00269 0.01402 0.02523 0.04431 Alpha virt. eigenvalues -- 0.05311 0.05391 0.28683 0.28891 0.29292 Alpha virt. eigenvalues -- 0.31551 0.31579 0.36510 0.43628 0.43750 Alpha virt. eigenvalues -- 0.47379 0.51786 0.55329 0.55724 0.59084 Alpha virt. eigenvalues -- 0.62620 0.63402 0.64694 0.67523 0.68108 Alpha virt. eigenvalues -- 0.69589 0.70717 0.71896 0.73461 0.74327 Alpha virt. eigenvalues -- 0.74849 0.75642 0.76539 0.79395 0.79995 Alpha virt. eigenvalues -- 0.84981 0.89120 1.00379 1.05659 1.11719 Alpha virt. eigenvalues -- 1.12914 1.25223 1.25484 1.26950 1.29304 Alpha virt. eigenvalues -- 1.29895 1.41815 1.44021 1.52725 1.58825 Alpha virt. eigenvalues -- 1.59202 1.61007 1.61681 1.63856 1.65175 Alpha virt. eigenvalues -- 1.65227 1.68045 1.77728 1.78219 1.84205 Alpha virt. eigenvalues -- 1.84653 1.85597 1.88286 1.89766 1.90054 Alpha virt. eigenvalues -- 1.91459 1.94694 1.95104 1.96420 1.96973 Alpha virt. eigenvalues -- 1.97005 2.11831 2.13791 2.16524 2.21135 Alpha virt. eigenvalues -- 2.23022 2.23883 2.35694 2.36345 2.40249 Alpha virt. eigenvalues -- 2.43456 2.44837 2.49771 2.49825 2.50969 Alpha virt. eigenvalues -- 2.52381 2.52857 2.57141 2.64546 2.69197 Alpha virt. eigenvalues -- 2.71241 2.72800 2.73158 2.75887 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83049 3.03151 3.09253 3.09953 Alpha virt. eigenvalues -- 3.13526 3.25702 3.26271 3.26328 3.27634 Alpha virt. eigenvalues -- 3.27644 3.29873 3.34267 3.36423 3.78913 Alpha virt. eigenvalues -- 3.94119 4.30182 4.33214 4.34230 4.34294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899914 0.391337 0.391333 0.394363 -0.038770 -0.002440 2 H 0.391337 0.497760 -0.025055 -0.023842 0.003566 -0.000009 3 H 0.391333 -0.025055 0.497776 -0.023839 -0.002740 0.002799 4 H 0.394363 -0.023842 -0.023839 0.487319 -0.002481 -0.000330 5 C -0.038770 0.003566 -0.002740 -0.002481 4.917738 0.390378 6 H -0.002440 -0.000009 0.002799 -0.000330 0.390378 0.504226 7 H 0.003107 -0.000152 0.000001 0.000019 0.392732 -0.022561 8 H -0.002697 0.000032 -0.000357 0.002643 0.392277 -0.025700 9 C -0.038769 -0.002730 0.003565 -0.002487 -0.041982 0.003394 10 H 0.003107 0.000001 -0.000152 0.000019 -0.002103 0.000033 11 H -0.002437 0.002794 -0.000009 -0.000328 0.003393 -0.000172 12 H -0.002701 -0.000359 0.000033 0.002648 -0.002695 0.000026 13 C -0.035678 -0.002376 -0.002372 0.002983 -0.035851 -0.002004 14 H -0.000787 -0.000609 0.003464 -0.000079 -0.006382 0.003423 15 H -0.000776 0.003463 -0.000610 -0.000079 0.004403 -0.000074 16 N 0.237717 -0.027037 -0.027029 -0.025333 0.228805 -0.027083 17 O 0.001505 -0.000008 -0.000009 -0.000049 -0.000099 -0.000634 18 H -0.000100 -0.000002 -0.000002 0.000002 0.000086 -0.000015 7 8 9 10 11 12 1 C 0.003107 -0.002697 -0.038769 0.003107 -0.002437 -0.002701 2 H -0.000152 0.000032 -0.002730 0.000001 0.002794 -0.000359 3 H 0.000001 -0.000357 0.003565 -0.000152 -0.000009 0.000033 4 H 0.000019 0.002643 -0.002487 0.000019 -0.000328 0.002648 5 C 0.392732 0.392277 -0.041982 -0.002103 0.003393 -0.002695 6 H -0.022561 -0.025700 0.003394 0.000033 -0.000172 0.000026 7 H 0.466204 -0.023603 -0.002110 0.002468 0.000032 -0.000348 8 H -0.023603 0.502093 -0.002688 -0.000351 0.000026 0.002583 9 C -0.002110 -0.002688 4.917736 0.392748 0.390383 0.392266 10 H 0.002468 -0.000351 0.392748 0.466197 -0.022550 -0.023610 11 H 0.000032 0.000026 0.390383 -0.022550 0.504147 -0.025700 12 H -0.000348 0.002583 0.392266 -0.023610 -0.025700 0.502106 13 C -0.004474 0.003412 -0.035883 -0.004474 -0.002001 0.003412 14 H -0.000151 -0.000054 0.004406 0.000243 -0.000074 -0.000114 15 H 0.000246 -0.000114 -0.006390 -0.000147 0.003427 -0.000054 16 N -0.025412 -0.026997 0.228868 -0.025400 -0.027075 -0.026998 17 O 0.008433 0.000150 -0.000062 0.008385 -0.000638 0.000150 18 H -0.000212 -0.000001 0.000084 -0.000211 -0.000015 -0.000001 13 14 15 16 17 18 1 C -0.035678 -0.000787 -0.000776 0.237717 0.001505 -0.000100 2 H -0.002376 -0.000609 0.003463 -0.027037 -0.000008 -0.000002 3 H -0.002372 0.003464 -0.000610 -0.027029 -0.000009 -0.000002 4 H 0.002983 -0.000079 -0.000079 -0.025333 -0.000049 0.000002 5 C -0.035851 -0.006382 0.004403 0.228805 -0.000099 0.000086 6 H -0.002004 0.003423 -0.000074 -0.027083 -0.000634 -0.000015 7 H -0.004474 -0.000151 0.000246 -0.025412 0.008433 -0.000212 8 H 0.003412 -0.000054 -0.000114 -0.026997 0.000150 -0.000001 9 C -0.035883 0.004406 -0.006390 0.228868 -0.000062 0.000084 10 H -0.004474 0.000243 -0.000147 -0.025400 0.008385 -0.000211 11 H -0.002001 -0.000074 0.003427 -0.027075 -0.000638 -0.000015 12 H 0.003412 -0.000114 -0.000054 -0.026998 0.000150 -0.000001 13 C 4.692658 0.389482 0.389507 0.224870 0.238616 -0.017356 14 H 0.389482 0.560756 -0.045123 -0.033376 -0.036199 -0.002150 15 H 0.389507 -0.045123 0.560752 -0.033438 -0.036244 -0.002111 16 N 0.224870 -0.033376 -0.033438 6.857449 -0.045881 0.003863 17 O 0.238616 -0.036199 -0.036244 -0.045881 8.096886 0.298418 18 H -0.017356 -0.002150 -0.002111 0.003863 0.298418 0.361952 Mulliken atomic charges: 1 1 C -0.197230 2 H 0.183227 3 H 0.183204 4 H 0.188851 5 C -0.200274 6 H 0.176744 7 H 0.205779 8 H 0.179344 9 C -0.200348 10 H 0.205795 11 H 0.176797 12 H 0.179357 13 C 0.197529 14 H 0.163325 15 H 0.163363 16 N -0.430514 17 O -0.532720 18 H 0.357771 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358051 5 C 0.361593 9 C 0.361601 13 C 0.524217 16 N -0.430514 17 O -0.174949 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 2459.1545 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4010 Y= -14.0329 Z= -0.6241 Tot= 14.2505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2280 YY= 10.9070 ZZ= -25.0327 XY= -6.5421 XZ= -2.7329 YZ= -1.6201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7768 YY= 25.3582 ZZ= -10.5815 XY= -6.5421 XZ= -2.7329 YZ= -1.6201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.2278 YYY= 163.7459 ZZZ= 10.4210 XYY= 8.8199 XXY= 92.9861 XXZ= 10.2982 XZZ= 0.7432 YZZ= 91.9782 YYZ= 27.3783 XYZ= 5.8498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.0171 YYYY= -1607.6178 ZZZZ= -247.8318 XXXY= 102.4916 XXXZ= 12.9333 YYYX= 31.7409 YYYZ= -189.3475 ZZZX= -19.5495 ZZZY= -65.7063 XXYY= -360.4521 XXZZ= -89.7861 YYZZ= -417.6086 XXYZ= -33.5201 YYXZ= -6.1194 ZZXY= 11.4318 N-N= 2.815057079414D+02 E-N=-1.225375062213D+03 KE= 2.866909650157D+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 -0.005786872 -0.008229798 -0.021451734 2 1 0.014648152 -0.001685103 -0.002373383 3 1 -0.006514953 0.013259439 -0.002388494 4 1 -0.006644583 -0.009382721 0.008929317 5 6 0.018855152 -0.001346988 -0.001853927 6 1 -0.001429806 0.014918730 0.000126025 7 1 -0.000426976 -0.006244948 -0.012657235 8 1 -0.000621587 -0.007141216 0.013148261 9 6 -0.007603614 0.017391188 -0.001862372 10 1 -0.005730490 -0.002541238 -0.012643519 11 1 0.014553068 0.003568530 0.000094169 12 1 -0.006478357 -0.003028433 0.013156314 13 6 -0.013571580 -0.019236520 -0.024739593 14 1 -0.008100529 0.015980409 0.009697492 15 1 0.017741409 -0.002271631 0.009687998 16 7 -0.002670857 -0.003727257 -0.002966316 17 8 -0.003546539 -0.005032450 0.033041338 18 1 0.003328964 0.004750009 -0.004944341 ------------------------------------------------------------------- Cartesian Forces: Max 0.033041338 RMS 0.010932159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022729685 RMS 0.008132536 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.96134412D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06543891 RMS(Int)= 0.00175458 Iteration 2 RMS(Cart)= 0.00145215 RMS(Int)= 0.00114096 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00114096 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R2 2.02201 0.01467 0.00000 0.03744 0.03744 2.05945 R3 2.02201 0.01393 0.00000 0.03553 0.03553 2.05754 R4 2.91018 -0.01839 0.00000 -0.06034 -0.06034 2.84984 R5 2.02201 0.01455 0.00000 0.03712 0.03712 2.05912 R6 2.02201 0.01342 0.00000 0.03424 0.03424 2.05625 R7 2.02201 0.01431 0.00000 0.03650 0.03650 2.05851 R8 2.91018 -0.01638 0.00000 -0.05373 -0.05373 2.85645 R9 2.02201 0.01343 0.00000 0.03427 0.03427 2.05628 R10 2.02201 0.01455 0.00000 0.03712 0.03712 2.05913 R11 2.02201 0.01433 0.00000 0.03657 0.03657 2.05858 R12 2.91018 -0.01626 0.00000 -0.05336 -0.05336 2.85682 R13 2.02201 0.01776 0.00000 0.04532 0.04532 2.06733 R14 2.02201 0.01774 0.00000 0.04527 0.04527 2.06728 R15 2.91018 -0.02269 0.00000 -0.07445 -0.07445 2.83573 R16 2.70231 -0.02273 0.00000 -0.05292 -0.05292 2.64939 R17 1.81414 0.00738 0.00000 0.01285 0.01285 1.82699 A1 1.91063 0.00308 0.00000 0.02013 0.02007 1.93070 A2 1.91063 0.00354 0.00000 0.01830 0.01802 1.92865 A3 1.91063 -0.00255 0.00000 -0.01343 -0.01359 1.89704 A4 1.91063 0.00355 0.00000 0.01819 0.01790 1.92854 A5 1.91063 -0.00261 0.00000 -0.01382 -0.01399 1.89665 A6 1.91063 -0.00501 0.00000 -0.02937 -0.02964 1.88100 A7 1.91063 0.00378 0.00000 0.02005 0.01974 1.93037 A8 1.91063 0.00391 0.00000 0.02112 0.02081 1.93144 A9 1.91063 -0.00349 0.00000 -0.02027 -0.02056 1.89007 A10 1.91063 0.00476 0.00000 0.02817 0.02787 1.93851 A11 1.91063 -0.00441 0.00000 -0.02419 -0.02448 1.88615 A12 1.91063 -0.00456 0.00000 -0.02487 -0.02515 1.88548 A13 1.91063 0.00372 0.00000 0.01968 0.01938 1.93001 A14 1.91063 0.00470 0.00000 0.02780 0.02752 1.93815 A15 1.91063 -0.00435 0.00000 -0.02392 -0.02420 1.88643 A16 1.91063 0.00385 0.00000 0.02081 0.02051 1.93114 A17 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A18 1.91063 -0.00449 0.00000 -0.02447 -0.02475 1.88589 A19 1.91063 0.00227 0.00000 0.03301 0.02852 1.93916 A20 1.91063 -0.00301 0.00000 -0.04255 -0.04159 1.86904 A21 1.91063 0.01307 0.00000 0.07489 0.07038 1.98101 A22 1.91063 -0.00298 0.00000 -0.04224 -0.04127 1.86936 A23 1.91063 0.01306 0.00000 0.07500 0.07052 1.98115 A24 1.91063 -0.02241 0.00000 -0.09810 -0.09826 1.81238 A25 1.91063 0.00094 0.00000 0.00924 0.00918 1.91981 A26 1.91063 0.00097 0.00000 0.00967 0.00961 1.92025 A27 1.91063 -0.00157 0.00000 -0.01395 -0.01392 1.89672 A28 1.91063 -0.00060 0.00000 0.00067 0.00059 1.91122 A29 1.91063 0.00012 0.00000 -0.00297 -0.00294 1.90769 A30 1.91063 0.00014 0.00000 -0.00267 -0.00264 1.90799 A31 1.91114 -0.00341 0.00000 -0.01899 -0.01899 1.89214 D1 3.14140 -0.00007 0.00000 0.00256 0.00266 -3.13912 D2 1.04700 -0.00051 0.00000 -0.00984 -0.00982 1.03718 D3 -1.04739 -0.00031 0.00000 -0.00396 -0.00389 -1.05128 D4 -1.04739 0.00054 0.00000 0.01052 0.01050 -1.03689 D5 3.14140 0.00010 0.00000 -0.00188 -0.00199 3.13941 D6 1.04700 0.00030 0.00000 0.00401 0.00394 1.05095 D7 1.04700 0.00022 0.00000 0.00636 0.00640 1.05341 D8 -1.04739 -0.00022 0.00000 -0.00605 -0.00609 -1.05348 D9 3.14140 -0.00002 0.00000 -0.00016 -0.00016 3.14124 D10 1.04526 -0.00099 0.00000 -0.01556 -0.01556 1.02970 D11 3.13965 0.00041 0.00000 0.00236 0.00235 -3.14118 D12 -1.04914 0.00029 0.00000 -0.00232 -0.00231 -1.05144 D13 3.13965 -0.00119 0.00000 -0.01824 -0.01823 3.12142 D14 -1.04914 0.00020 0.00000 -0.00032 -0.00032 -1.04946 D15 1.04526 0.00008 0.00000 -0.00499 -0.00498 1.04028 D16 -1.04914 -0.00085 0.00000 -0.01378 -0.01379 -1.06292 D17 1.04526 0.00055 0.00000 0.00414 0.00413 1.04939 D18 3.13965 0.00043 0.00000 -0.00054 -0.00053 3.13912 D19 3.14136 0.00118 0.00000 0.01830 0.01830 -3.12353 D20 1.04696 -0.00019 0.00000 0.00065 0.00065 1.04761 D21 -1.04743 -0.00006 0.00000 0.00550 0.00549 -1.04194 D22 -1.04743 0.00097 0.00000 0.01557 0.01557 -1.03186 D23 3.14136 -0.00040 0.00000 -0.00209 -0.00208 3.13928 D24 1.04696 -0.00027 0.00000 0.00277 0.00277 1.04973 D25 1.04696 0.00085 0.00000 0.01388 0.01389 1.06085 D26 -1.04743 -0.00053 0.00000 -0.00377 -0.00376 -1.05119 D27 3.14136 -0.00040 0.00000 0.00109 0.00108 -3.14074 D28 -1.04738 0.00046 0.00000 0.00589 0.00661 -1.04077 D29 1.04702 0.00072 0.00000 0.00685 0.00759 1.05461 D30 3.14141 0.00015 0.00000 0.00422 0.00491 -3.13686 D31 1.04702 -0.00043 0.00000 -0.00561 -0.00632 1.04070 D32 3.14141 -0.00017 0.00000 -0.00465 -0.00533 3.13608 D33 -1.04738 -0.00074 0.00000 -0.00728 -0.00801 -1.05539 D34 3.14141 0.00002 0.00000 0.00031 0.00030 -3.14147 D35 -1.04738 0.00028 0.00000 0.00127 0.00128 -1.04609 D36 1.04702 -0.00029 0.00000 -0.00136 -0.00139 1.04562 D37 1.04525 0.00939 0.00000 0.06609 0.07091 1.11616 D38 -1.04914 -0.00939 0.00000 -0.06612 -0.07094 -1.12009 D39 3.13965 -0.00002 0.00000 -0.00024 -0.00024 3.13940 Item Value Threshold Converged? Maximum Force 0.022730 0.000450 NO RMS Force 0.008133 0.000300 NO Maximum Displacement 0.243777 0.001800 NO RMS Displacement 0.065581 0.001200 NO Predicted change in Energy=-1.067861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832054 -2.452710 1.219841 2 1 0 1.921722 -2.463543 1.208463 3 1 0 0.458245 -1.429082 1.207811 4 1 0 0.454428 -2.986283 2.090583 5 6 0 -1.182728 -3.164149 -0.026236 6 1 0 -1.524344 -2.129504 -0.014993 7 1 0 -1.511034 -3.665918 -0.934228 8 1 0 -1.529423 -3.693089 0.860690 9 6 0 0.832970 -4.590045 -0.026215 10 1 0 0.467775 -5.067564 -0.933213 11 1 0 1.922352 -4.567955 -0.016923 12 1 0 0.451397 -5.092964 0.861571 13 6 0 0.837847 -2.444763 -1.224568 14 1 0 0.456989 -1.420463 -1.174004 15 1 0 1.930512 -2.461690 -1.174161 16 7 0 0.328757 -3.164932 -0.010488 17 8 0 0.315867 -3.183124 -2.295994 18 1 0 0.605201 -2.770347 -3.120984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089781 0.000000 3 H 1.089812 1.792170 0.000000 4 H 1.088804 1.790069 1.790021 0.000000 5 C 2.473500 3.413641 2.688145 2.681947 0.000000 6 H 2.679904 3.672029 2.432385 3.013811 1.089641 7 H 3.406164 4.221451 3.670126 3.670753 1.088120 8 H 2.691488 3.680100 3.032663 2.438827 1.089317 9 C 2.474037 2.689205 3.413931 2.682570 2.469052 10 H 3.406730 3.671739 4.221685 3.670865 2.677640 11 H 2.681902 2.435184 3.673704 3.016300 3.407679 12 H 2.691505 3.032498 3.680211 2.438971 2.679345 13 C 2.444429 2.663603 2.663113 3.380900 2.456876 14 H 2.633762 2.984897 2.381831 3.620681 2.654522 15 H 2.633996 2.382641 2.984566 3.621129 3.391673 16 N 1.508071 2.124930 2.124663 2.112394 1.511568 17 O 3.627816 3.921452 3.920915 4.393176 2.719917 18 H 4.358339 4.535578 4.534208 5.218217 3.595724 6 7 8 9 10 6 H 0.000000 7 H 1.790457 0.000000 8 H 1.792106 1.795217 0.000000 9 C 3.407538 2.678219 2.678065 0.000000 10 H 3.666587 2.424933 3.015969 1.088135 0.000000 11 H 4.222056 3.666505 3.667471 1.089645 1.790249 12 H 3.667970 3.018690 2.425551 1.089353 1.795038 13 C 2.672528 2.663224 3.392726 2.457297 2.664757 14 H 2.402441 2.995443 3.640143 3.391907 3.655058 15 H 3.659241 3.654036 4.198585 2.655612 2.998039 16 N 2.122761 2.118753 2.119136 1.511763 2.119141 17 O 3.114394 2.329177 3.691857 2.720058 2.330529 18 H 3.820054 3.172128 4.611051 3.597328 3.175285 11 12 13 14 15 11 H 0.000000 12 H 1.791953 0.000000 13 C 2.672546 3.393271 0.000000 14 H 3.659622 4.198912 1.093984 0.000000 15 H 2.403252 3.640823 1.093958 1.804279 0.000000 16 N 2.123219 2.119631 1.500602 2.100805 2.101024 17 O 3.113312 3.692705 1.401996 2.094218 2.094291 18 H 3.821187 4.612911 1.938174 2.373791 2.375256 16 17 18 16 N 0.000000 17 O 2.285614 0.000000 18 H 3.147586 0.966802 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): 4.6027480 2.7844370 2.7797235 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3773009014 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092196. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392221569 A.U. after 11 cycles Convg = 0.6588D-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 -0.001684218 -0.002399276 -0.002444757 2 1 0.000366554 0.000343496 0.001178149 3 1 0.000199402 0.000468494 0.001145988 4 1 0.000800624 0.001129173 0.001634937 5 6 0.000596291 -0.001377241 0.000597398 6 1 -0.001139057 0.000114946 0.000356281 7 1 -0.000971471 0.000790245 0.001007310 8 1 -0.000874901 0.000396194 0.000218491 9 6 -0.001488433 0.000181761 0.000596543 10 1 0.001092510 -0.000647617 0.000994380 11 1 0.000479682 -0.001018923 0.000357932 12 1 0.000649466 -0.000692373 0.000192875 13 6 -0.006426479 -0.009077209 -0.008648432 14 1 0.000756872 0.002100928 -0.000421667 15 1 0.001739727 0.001427940 -0.000436238 16 7 -0.000062235 -0.000156766 0.007416588 17 8 0.007077151 0.009980571 -0.000627885 18 1 -0.001111486 -0.001564344 -0.003117891 ------------------------------------------------------------------- Cartesian Forces: Max 0.009980571 RMS 0.002934325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014867435 RMS 0.002608939 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.23D-03 DEPred=-1.07D-02 R= 7.70D-01 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4540D-01 Trust test= 7.70D-01 RLast= 2.82D-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 0.04777 0.04819 0.05865 0.05902 Eigenvalues --- 0.05955 0.05959 0.05962 0.05966 0.05969 Eigenvalues --- 0.06309 0.10770 0.13166 0.14312 0.14436 Eigenvalues --- 0.15847 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16640 Eigenvalues --- 0.23963 0.27772 0.28519 0.28519 0.32611 Eigenvalues --- 0.36588 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38453 0.40541 0.55363 RFO step: Lambda=-1.55717237D-03 EMin= 2.29999703D-03 Quartic linear search produced a step of -0.15119. Iteration 1 RMS(Cart)= 0.03164727 RMS(Int)= 0.00044690 Iteration 2 RMS(Cart)= 0.00051420 RMS(Int)= 0.00018641 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00035 -0.00565 0.01007 0.00442 2.06381 R2 2.05945 0.00036 -0.00566 0.01010 0.00444 2.06388 R3 2.05754 0.00048 -0.00537 0.00989 0.00452 2.06206 R4 2.84984 0.00091 0.00912 -0.01255 -0.00343 2.84641 R5 2.05912 0.00047 -0.00561 0.01028 0.00467 2.06379 R6 2.05625 -0.00091 -0.00518 0.00642 0.00124 2.05749 R7 2.05851 0.00026 -0.00552 0.00965 0.00413 2.06264 R8 2.85645 0.00237 0.00812 -0.00659 0.00154 2.85799 R9 2.05628 -0.00091 -0.00518 0.00644 0.00126 2.05753 R10 2.05913 0.00046 -0.00561 0.01025 0.00463 2.06377 R11 2.05858 0.00025 -0.00553 0.00964 0.00411 2.06269 R12 2.85682 0.00227 0.00807 -0.00676 0.00130 2.85812 R13 2.06733 0.00168 -0.00685 0.01506 0.00821 2.07554 R14 2.06728 0.00170 -0.00684 0.01508 0.00823 2.07551 R15 2.83573 0.01279 0.01126 0.01900 0.03026 2.86599 R16 2.64939 -0.00379 0.00800 -0.02086 -0.01286 2.63653 R17 1.82699 0.00166 -0.00194 0.00565 0.00371 1.83070 A1 1.93070 -0.00107 -0.00303 -0.00011 -0.00314 1.92756 A2 1.92865 -0.00177 -0.00272 -0.00459 -0.00730 1.92136 A3 1.89704 0.00110 0.00205 0.00213 0.00419 1.90123 A4 1.92854 -0.00175 -0.00271 -0.00451 -0.00720 1.92134 A5 1.89665 0.00107 0.00211 0.00184 0.00396 1.90060 A6 1.88100 0.00262 0.00448 0.00562 0.01012 1.89112 A7 1.93037 -0.00116 -0.00298 0.00001 -0.00294 1.92743 A8 1.93144 -0.00120 -0.00315 -0.00349 -0.00659 1.92486 A9 1.89007 0.00102 0.00311 -0.00112 0.00203 1.89210 A10 1.93851 -0.00091 -0.00421 0.00446 0.00028 1.93878 A11 1.88615 0.00171 0.00370 0.00361 0.00734 1.89350 A12 1.88548 0.00071 0.00380 -0.00352 0.00032 1.88580 A13 1.93001 -0.00116 -0.00293 -0.00013 -0.00302 1.92699 A14 1.93815 -0.00092 -0.00416 0.00433 0.00020 1.93835 A15 1.88643 0.00171 0.00366 0.00364 0.00733 1.89376 A16 1.93114 -0.00118 -0.00310 -0.00341 -0.00646 1.92468 A17 1.89046 0.00101 0.00305 -0.00106 0.00202 1.89248 A18 1.88589 0.00071 0.00374 -0.00341 0.00037 1.88626 A19 1.93916 0.00014 -0.00431 -0.01424 -0.01817 1.92099 A20 1.86904 -0.00281 0.00629 -0.01885 -0.01295 1.85610 A21 1.98101 -0.00414 -0.01064 0.00740 -0.00263 1.97839 A22 1.86936 -0.00279 0.00624 -0.01864 -0.01279 1.85657 A23 1.98115 -0.00416 -0.01066 0.00726 -0.00280 1.97836 A24 1.81238 0.01487 0.01486 0.03695 0.05169 1.86406 A25 1.91981 -0.00062 -0.00139 -0.00949 -0.01085 1.90896 A26 1.92025 -0.00061 -0.00145 -0.00929 -0.01072 1.90953 A27 1.89672 -0.00049 0.00210 -0.00938 -0.00718 1.88954 A28 1.91122 -0.00007 -0.00009 0.00247 0.00214 1.91336 A29 1.90769 0.00092 0.00044 0.01300 0.01334 1.92103 A30 1.90799 0.00089 0.00040 0.01291 0.01320 1.92119 A31 1.89214 0.00596 0.00287 0.02619 0.02907 1.92121 D1 -3.13912 -0.00044 -0.00040 -0.00625 -0.00666 3.13740 D2 1.03718 0.00044 0.00149 0.00270 0.00419 1.04136 D3 -1.05128 0.00001 0.00059 -0.00177 -0.00119 -1.05247 D4 -1.03689 -0.00046 -0.00159 -0.00404 -0.00562 -1.04251 D5 3.13941 0.00042 0.00030 0.00492 0.00523 -3.13855 D6 1.05095 -0.00001 -0.00060 0.00044 -0.00015 1.05080 D7 1.05341 -0.00045 -0.00097 -0.00518 -0.00615 1.04726 D8 -1.05348 0.00043 0.00092 0.00378 0.00470 -1.04878 D9 3.14124 0.00000 0.00002 -0.00070 -0.00068 3.14057 D10 1.02970 0.00003 0.00235 -0.01528 -0.01295 1.01675 D11 -3.14118 -0.00116 -0.00036 -0.03121 -0.03157 3.11044 D12 -1.05144 0.00045 0.00035 -0.00604 -0.00568 -1.05712 D13 3.12142 0.00020 0.00276 -0.01385 -0.01111 3.11031 D14 -1.04946 -0.00100 0.00005 -0.02978 -0.02974 -1.07919 D15 1.04028 0.00061 0.00075 -0.00461 -0.00384 1.03644 D16 -1.06292 0.00048 0.00208 -0.00847 -0.00640 -1.06932 D17 1.04939 -0.00071 -0.00062 -0.02440 -0.02503 1.02436 D18 3.13912 0.00090 0.00008 0.00077 0.00087 3.13999 D19 -3.12353 -0.00019 -0.00277 0.01679 0.01404 -3.10949 D20 1.04761 0.00102 -0.00010 0.03284 0.03274 1.08035 D21 -1.04194 -0.00061 -0.00083 0.00760 0.00676 -1.03518 D22 -1.03186 -0.00003 -0.00235 0.01811 0.01577 -1.01609 D23 3.13928 0.00118 0.00031 0.03415 0.03447 -3.10943 D24 1.04973 -0.00045 -0.00042 0.00892 0.00849 1.05822 D25 1.06085 -0.00047 -0.00210 0.01149 0.00940 1.07025 D26 -1.05119 0.00074 0.00057 0.02753 0.02810 -1.02309 D27 -3.14074 -0.00089 -0.00016 0.00230 0.00212 -3.13862 D28 -1.04077 0.00139 -0.00100 0.01722 0.01602 -1.02475 D29 1.05461 0.00088 -0.00115 0.00778 0.00638 1.06099 D30 -3.13686 0.00189 -0.00074 0.02647 0.02560 -3.11126 D31 1.04070 -0.00139 0.00096 -0.01913 -0.01798 1.02272 D32 3.13608 -0.00190 0.00081 -0.02857 -0.02763 3.10845 D33 -1.05539 -0.00089 0.00121 -0.00987 -0.00841 -1.06379 D34 -3.14147 -0.00001 -0.00005 -0.00098 -0.00102 3.14069 D35 -1.04609 -0.00051 -0.00019 -0.01042 -0.01067 -1.05676 D36 1.04562 0.00050 0.00021 0.00827 0.00855 1.05417 D37 1.11616 -0.00361 -0.01072 -0.00361 -0.01519 1.10097 D38 -1.12009 0.00361 0.01073 0.00336 0.01494 -1.10515 D39 3.13940 -0.00001 0.00004 -0.00022 -0.00018 3.13922 Item Value Threshold Converged? Maximum Force 0.014867 0.000450 NO RMS Force 0.002609 0.000300 NO Maximum Displacement 0.113680 0.001800 NO RMS Displacement 0.031452 0.001200 NO Predicted change in Energy=-1.084892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829693 -2.456515 1.203435 2 1 0 1.921699 -2.466230 1.190972 3 1 0 0.457197 -1.429932 1.189793 4 1 0 0.460375 -2.977428 2.088287 5 6 0 -1.191758 -3.174093 -0.007527 6 1 0 -1.534871 -2.137587 0.017695 7 1 0 -1.543931 -3.669196 -0.911011 8 1 0 -1.524721 -3.704799 0.886267 9 6 0 0.826481 -4.601756 -0.008277 10 1 0 0.477591 -5.098293 -0.912274 11 1 0 1.918070 -4.580537 0.017452 12 1 0 0.436554 -5.093578 0.884752 13 6 0 0.833803 -2.450019 -1.246179 14 1 0 0.458836 -1.420109 -1.175431 15 1 0 1.929789 -2.457719 -1.175100 16 7 0 0.320587 -3.176451 -0.017755 17 8 0 0.346749 -3.140884 -2.356151 18 1 0 0.646444 -2.713000 -3.171996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092121 0.000000 3 H 1.092160 1.794068 0.000000 4 H 1.091196 1.789404 1.789426 0.000000 5 C 2.463252 3.410438 2.682299 2.675940 0.000000 6 H 2.664368 3.665033 2.417215 2.995612 1.092112 7 H 3.402289 4.228009 3.664997 3.673088 1.088778 8 H 2.683668 3.674876 3.032350 2.431980 1.091503 9 C 2.463801 2.682941 3.410603 2.677323 2.472147 10 H 3.402821 3.665631 4.227999 3.674470 2.703301 11 H 2.665068 2.418152 3.665357 2.997197 3.413171 12 H 2.685185 3.033544 3.676381 2.434575 2.670577 13 C 2.449626 2.668986 2.667653 3.396509 2.482225 14 H 2.621198 2.972239 2.365246 3.616228 2.676738 15 H 2.620619 2.366102 2.969443 3.616486 3.408882 16 N 1.506255 2.128144 2.127714 2.120039 1.512381 17 O 3.656808 3.939252 3.938690 4.448894 2.807871 18 H 4.386771 4.552215 4.550526 5.270211 3.688558 6 7 8 9 10 6 H 0.000000 7 H 1.791202 0.000000 8 H 1.791835 1.797733 0.000000 9 C 3.413032 2.702490 2.670747 0.000000 10 H 3.698733 2.475656 3.030813 1.088799 0.000000 11 H 4.229752 3.698383 3.657125 1.092098 1.790933 12 H 3.657347 3.029184 2.403187 1.091528 1.797501 13 C 2.702889 2.693018 3.418250 2.482423 2.692904 14 H 2.431706 3.023142 3.661271 3.408855 3.687634 15 H 3.678194 3.688380 4.211659 2.678741 3.024993 16 N 2.126786 2.125354 2.121690 1.512453 2.125627 17 O 3.190963 2.437665 3.785983 2.806563 2.435846 18 H 3.906835 3.290000 4.708196 3.689028 3.290057 11 12 13 14 15 11 H 0.000000 12 H 1.791734 0.000000 13 C 2.703979 3.418637 0.000000 14 H 3.679760 4.211797 1.098326 0.000000 15 H 2.434886 3.663399 1.098315 1.800093 0.000000 16 N 2.127122 2.122109 1.516614 2.108095 2.108448 17 O 3.189927 3.784776 1.395189 2.089912 2.089883 18 H 3.908619 4.708334 1.952699 2.386008 2.387412 16 17 18 16 N 0.000000 17 O 2.338812 0.000000 18 H 3.204716 0.968765 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): 4.5735355 2.7204654 2.7113348 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6485680730 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393037827 A.U. after 10 cycles Convg = 0.6725D-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 0.000496604 0.000701770 -0.000188301 2 1 -0.001144068 0.000365713 0.000697634 3 1 0.000722810 -0.000950933 0.000701630 4 1 0.000661076 0.000935322 -0.000486864 5 6 0.000183077 0.000106081 -0.000587131 6 1 -0.000190401 -0.001260844 -0.000077533 7 1 -0.000124796 0.000376842 0.000582542 8 1 -0.000296889 0.000643698 -0.001256885 9 6 0.000041652 0.000211252 -0.000587876 10 1 0.000401625 0.000002677 0.000582871 11 1 -0.001121791 -0.000585588 -0.000073541 12 1 0.000708356 -0.000053379 -0.001258320 13 6 -0.000532677 -0.000770012 -0.005646187 14 1 0.000595740 -0.000515146 0.000031712 15 1 -0.000681894 0.000394211 0.000045920 16 7 -0.000636739 -0.000959410 0.001338887 17 8 0.001304646 0.001892385 0.005168145 18 1 -0.000386330 -0.000534638 0.001013295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005646187 RMS 0.001261491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005907486 RMS 0.001039421 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.16D-04 DEPred=-1.08D-03 R= 7.52D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8203D-01 Trust test= 7.52D-01 RLast= 1.27D-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 --- 0.04738 0.04871 0.05044 0.05559 0.05807 Eigenvalues --- 0.05892 0.05894 0.05903 0.05951 0.05967 Eigenvalues --- 0.06335 0.10803 0.13411 0.14283 0.14461 Eigenvalues --- 0.15496 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16397 Eigenvalues --- 0.26573 0.27731 0.28519 0.28594 0.31279 Eigenvalues --- 0.36868 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37294 Eigenvalues --- 0.38449 0.45432 0.55872 RFO step: Lambda=-2.34768169D-04 EMin= 2.28905420D-03 Quartic linear search produced a step of -0.17198. Iteration 1 RMS(Cart)= 0.01084267 RMS(Int)= 0.00005643 Iteration 2 RMS(Cart)= 0.00006591 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 -0.00115 -0.00076 -0.00132 -0.00208 2.06173 R2 2.06388 -0.00115 -0.00076 -0.00130 -0.00206 2.06182 R3 2.06206 -0.00107 -0.00078 -0.00109 -0.00187 2.06020 R4 2.84641 0.00134 0.00059 0.00305 0.00364 2.85005 R5 2.06379 -0.00114 -0.00080 -0.00120 -0.00201 2.06179 R6 2.05749 -0.00062 -0.00021 -0.00111 -0.00132 2.05617 R7 2.06264 -0.00125 -0.00071 -0.00161 -0.00232 2.06032 R8 2.85799 0.00042 -0.00026 0.00193 0.00167 2.85966 R9 2.05753 -0.00061 -0.00022 -0.00110 -0.00132 2.05621 R10 2.06377 -0.00114 -0.00080 -0.00121 -0.00201 2.06176 R11 2.06269 -0.00126 -0.00071 -0.00163 -0.00234 2.06035 R12 2.85812 0.00040 -0.00022 0.00181 0.00159 2.85971 R13 2.07554 -0.00069 -0.00141 0.00080 -0.00061 2.07493 R14 2.07551 -0.00068 -0.00142 0.00083 -0.00059 2.07493 R15 2.86599 -0.00017 -0.00520 0.00907 0.00387 2.86986 R16 2.63653 -0.00591 0.00221 -0.01525 -0.01303 2.62349 R17 1.83070 -0.00121 -0.00064 -0.00067 -0.00130 1.82940 A1 1.92756 -0.00078 0.00054 -0.00463 -0.00410 1.92346 A2 1.92136 -0.00074 0.00126 -0.00618 -0.00494 1.91642 A3 1.90123 0.00085 -0.00072 0.00568 0.00495 1.90619 A4 1.92134 -0.00074 0.00124 -0.00616 -0.00493 1.91641 A5 1.90060 0.00085 -0.00068 0.00565 0.00496 1.90556 A6 1.89112 0.00062 -0.00174 0.00612 0.00437 1.89549 A7 1.92743 -0.00050 0.00051 -0.00422 -0.00372 1.92371 A8 1.92486 -0.00062 0.00113 -0.00428 -0.00316 1.92170 A9 1.89210 0.00065 -0.00035 0.00414 0.00378 1.89588 A10 1.93878 -0.00056 -0.00005 -0.00316 -0.00322 1.93557 A11 1.89350 0.00020 -0.00126 0.00291 0.00164 1.89514 A12 1.88580 0.00091 -0.00006 0.00516 0.00510 1.89090 A13 1.92699 -0.00050 0.00052 -0.00418 -0.00366 1.92333 A14 1.93835 -0.00055 -0.00003 -0.00317 -0.00321 1.93514 A15 1.89376 0.00021 -0.00126 0.00299 0.00173 1.89549 A16 1.92468 -0.00061 0.00111 -0.00424 -0.00314 1.92154 A17 1.89248 0.00064 -0.00035 0.00407 0.00371 1.89619 A18 1.88626 0.00089 -0.00006 0.00506 0.00499 1.89125 A19 1.92099 -0.00067 0.00312 -0.00525 -0.00209 1.91890 A20 1.85610 0.00127 0.00223 0.00058 0.00286 1.85895 A21 1.97839 0.00134 0.00045 0.00272 0.00318 1.98157 A22 1.85657 0.00126 0.00220 0.00067 0.00292 1.85949 A23 1.97836 0.00137 0.00048 0.00298 0.00347 1.98183 A24 1.86406 -0.00471 -0.00889 -0.00180 -0.01066 1.85340 A25 1.90896 0.00040 0.00187 0.00483 0.00670 1.91566 A26 1.90953 0.00039 0.00184 0.00483 0.00667 1.91620 A27 1.88954 0.00031 0.00123 0.00178 0.00303 1.89257 A28 1.91336 0.00002 -0.00037 -0.00130 -0.00171 1.91165 A29 1.92103 -0.00056 -0.00229 -0.00504 -0.00735 1.91368 A30 1.92119 -0.00054 -0.00227 -0.00493 -0.00722 1.91398 A31 1.92121 0.00002 -0.00500 0.00887 0.00387 1.92508 D1 3.13740 0.00022 0.00115 0.00165 0.00280 3.14020 D2 1.04136 -0.00029 -0.00072 -0.00266 -0.00339 1.03798 D3 -1.05247 -0.00004 0.00020 -0.00057 -0.00037 -1.05284 D4 -1.04251 0.00029 0.00097 0.00282 0.00379 -1.03872 D5 -3.13855 -0.00021 -0.00090 -0.00149 -0.00239 -3.14094 D6 1.05080 0.00003 0.00002 0.00060 0.00062 1.05143 D7 1.04726 0.00025 0.00106 0.00223 0.00330 1.05055 D8 -1.04878 -0.00025 -0.00081 -0.00208 -0.00289 -1.05167 D9 3.14057 -0.00001 0.00012 0.00001 0.00013 3.14070 D10 1.01675 -0.00008 0.00223 0.00174 0.00397 1.02073 D11 3.11044 0.00065 0.00543 0.00983 0.01526 3.12570 D12 -1.05712 -0.00037 0.00098 -0.00034 0.00064 -1.05648 D13 3.11031 -0.00020 0.00191 0.00074 0.00264 3.11295 D14 -1.07919 0.00054 0.00511 0.00882 0.01393 -1.06526 D15 1.03644 -0.00048 0.00066 -0.00135 -0.00069 1.03575 D16 -1.06932 -0.00023 0.00110 0.00160 0.00270 -1.06662 D17 1.02436 0.00051 0.00430 0.00969 0.01399 1.03835 D18 3.13999 -0.00051 -0.00015 -0.00049 -0.00063 3.13936 D19 -3.10949 0.00020 -0.00241 -0.00210 -0.00451 -3.11401 D20 1.08035 -0.00054 -0.00563 -0.01019 -0.01582 1.06453 D21 -1.03518 0.00049 -0.00116 0.00005 -0.00112 -1.03629 D22 -1.01609 0.00009 -0.00271 -0.00305 -0.00577 -1.02186 D23 -3.10943 -0.00065 -0.00593 -0.01114 -0.01707 -3.12650 D24 1.05822 0.00038 -0.00146 -0.00090 -0.00237 1.05586 D25 1.07025 0.00023 -0.00162 -0.00296 -0.00457 1.06568 D26 -1.02309 -0.00052 -0.00483 -0.01105 -0.01587 -1.03897 D27 -3.13862 0.00052 -0.00036 -0.00080 -0.00117 -3.13979 D28 -1.02475 -0.00022 -0.00276 0.00506 0.00232 -1.02243 D29 1.06099 0.00012 -0.00110 0.00905 0.00796 1.06895 D30 -3.11126 -0.00057 -0.00440 0.00100 -0.00338 -3.11464 D31 1.02272 0.00022 0.00309 -0.00037 0.00271 1.02543 D32 3.10845 0.00057 0.00475 0.00363 0.00836 3.11681 D33 -1.06379 -0.00012 0.00145 -0.00443 -0.00298 -1.06678 D34 3.14069 0.00001 0.00018 0.00252 0.00270 -3.13980 D35 -1.05676 0.00036 0.00184 0.00652 0.00834 -1.04842 D36 1.05417 -0.00033 -0.00147 -0.00154 -0.00300 1.05117 D37 1.10097 0.00069 0.00261 -0.00143 0.00121 1.10218 D38 -1.10515 -0.00070 -0.00257 0.00098 -0.00162 -1.10677 D39 3.13922 -0.00001 0.00003 -0.00035 -0.00032 3.13890 Item Value Threshold Converged? Maximum Force 0.005907 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.034134 0.001800 NO RMS Displacement 0.010852 0.001200 NO Predicted change in Energy=-1.448258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831406 -2.453383 1.210897 2 1 0 1.922382 -2.460496 1.204102 3 1 0 0.461172 -1.427089 1.202314 4 1 0 0.464190 -2.971089 2.097288 5 6 0 -1.190595 -3.173053 -0.014377 6 1 0 -1.538494 -2.139105 0.003158 7 1 0 -1.536494 -3.670966 -0.917897 8 1 0 -1.535090 -3.699541 0.876032 9 6 0 0.827740 -4.600439 -0.013958 10 1 0 0.473345 -5.093213 -0.917032 11 1 0 1.918522 -4.584261 0.003043 12 1 0 0.446574 -5.100653 0.876680 13 6 0 0.835223 -2.449071 -1.244627 14 1 0 0.463702 -1.418031 -1.177226 15 1 0 1.931225 -2.457318 -1.178851 16 7 0 0.322669 -3.173922 -0.012468 17 8 0 0.339885 -3.146452 -2.338088 18 1 0 0.631225 -2.730043 -3.162038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091021 0.000000 3 H 1.091067 1.789712 0.000000 4 H 1.090208 1.784604 1.784636 0.000000 5 C 2.471378 3.418049 2.693894 2.690396 0.000000 6 H 2.678400 3.677393 2.437951 3.014684 1.091050 7 H 3.408992 4.234613 3.677085 3.685635 1.088077 8 H 2.695431 3.687408 3.042296 2.453412 1.090273 9 C 2.471869 2.694675 3.418164 2.691526 2.472065 10 H 3.409544 3.678331 4.234648 3.686410 2.696385 11 H 2.679808 2.439864 3.678295 3.017162 3.414442 12 H 2.695891 3.042309 3.687997 2.454635 2.681407 13 C 2.455531 2.679239 2.678037 3.402729 2.478226 14 H 2.628744 2.980806 2.379559 3.624146 2.677503 15 H 2.630687 2.382971 2.982008 3.626187 3.407937 16 N 1.508181 2.132628 2.132206 2.124203 1.513265 17 O 3.649278 3.939790 3.937685 4.440581 2.782572 18 H 4.386248 4.561022 4.557869 5.267496 3.663748 6 7 8 9 10 6 H 0.000000 7 H 1.787441 0.000000 8 H 1.787982 1.794157 0.000000 9 C 3.414311 2.696411 2.680796 0.000000 10 H 3.690664 2.462162 3.031701 1.088101 0.000000 11 H 4.234352 3.690443 3.670460 1.091034 1.787206 12 H 3.670735 3.032668 2.426955 1.090292 1.793928 13 C 2.699551 2.687903 3.417493 2.478505 2.688821 14 H 2.433525 3.023864 3.662831 3.407850 3.684394 15 H 3.679314 3.683220 4.216753 2.677242 3.023558 16 N 2.129557 2.126815 2.125318 1.513292 2.127115 17 O 3.166147 2.410986 3.761915 2.784539 2.413936 18 H 3.882699 3.258912 4.683893 3.667070 3.263365 11 12 13 14 15 11 H 0.000000 12 H 1.787885 0.000000 13 C 2.699861 3.417876 0.000000 14 H 3.678933 4.216697 1.098005 0.000000 15 H 2.433294 3.662869 1.098004 1.798261 0.000000 16 N 2.129799 2.125613 1.518663 2.111801 2.112208 17 O 3.168640 3.763644 1.388293 2.085754 2.085929 18 H 3.887543 4.686697 1.948595 2.385145 2.386925 16 17 18 16 N 0.000000 17 O 2.325846 0.000000 18 H 3.195626 0.968075 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): 4.5684228 2.7336828 2.7235389 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8944252446 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393193101 A.U. after 10 cycles Convg = 0.6085D-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 -0.000069000 -0.000098205 -0.000290767 2 1 -0.000361110 -0.000079820 -0.000135800 3 1 0.000040257 -0.000373196 -0.000138389 4 1 0.000032919 0.000043200 -0.000316511 5 6 0.000060779 0.000153474 0.000122997 6 1 0.000154568 -0.000325489 0.000057692 7 1 0.000164634 0.000140099 0.000222186 8 1 0.000129988 0.000093196 -0.000300878 9 6 0.000116280 0.000144790 0.000115108 10 1 0.000081476 0.000200592 0.000198133 11 1 -0.000353301 0.000031335 0.000070510 12 1 0.000047256 0.000130973 -0.000315827 13 6 0.000070788 0.000168410 -0.001697100 14 1 0.000279898 -0.000234775 0.000319983 15 1 -0.000322222 0.000192228 0.000328541 16 7 -0.000197904 -0.000302088 0.001063005 17 8 0.000378758 0.000470935 0.000305311 18 1 -0.000254065 -0.000355661 0.000391803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697100 RMS 0.000353563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001077783 RMS 0.000238771 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.55D-04 DEPred=-1.45D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 5.25D-02 DXNew= 8.4853D-01 1.5737D-01 Trust test= 1.07D+00 RLast= 5.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00231 0.01295 Eigenvalues --- 0.04702 0.04845 0.04997 0.05619 0.05752 Eigenvalues --- 0.05844 0.05866 0.05875 0.05905 0.05913 Eigenvalues --- 0.06262 0.10418 0.13364 0.14291 0.14466 Eigenvalues --- 0.15234 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16056 0.17406 Eigenvalues --- 0.24938 0.27659 0.28519 0.28833 0.33665 Eigenvalues --- 0.36895 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37675 0.43215 0.55417 RFO step: Lambda=-3.18748645D-05 EMin= 2.28478208D-03 Quartic linear search produced a step of 0.03465. Iteration 1 RMS(Cart)= 0.00825930 RMS(Int)= 0.00005475 Iteration 2 RMS(Cart)= 0.00005645 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06173 -0.00036 -0.00007 -0.00096 -0.00103 2.06070 R2 2.06182 -0.00036 -0.00007 -0.00097 -0.00104 2.06078 R3 2.06020 -0.00029 -0.00006 -0.00075 -0.00081 2.05938 R4 2.85005 -0.00108 0.00013 -0.00389 -0.00377 2.84628 R5 2.06179 -0.00035 -0.00007 -0.00093 -0.00100 2.06078 R6 2.05617 -0.00030 -0.00005 -0.00087 -0.00092 2.05525 R7 2.06032 -0.00033 -0.00008 -0.00091 -0.00099 2.05933 R8 2.85966 -0.00051 0.00006 -0.00173 -0.00167 2.85798 R9 2.05621 -0.00028 -0.00005 -0.00081 -0.00086 2.05535 R10 2.06176 -0.00035 -0.00007 -0.00093 -0.00100 2.06075 R11 2.06035 -0.00033 -0.00008 -0.00091 -0.00099 2.05936 R12 2.85971 -0.00052 0.00005 -0.00176 -0.00171 2.85800 R13 2.07493 -0.00030 -0.00002 -0.00057 -0.00059 2.07434 R14 2.07493 -0.00030 -0.00002 -0.00058 -0.00060 2.07432 R15 2.86986 0.00045 0.00013 0.00294 0.00307 2.87293 R16 2.62349 -0.00065 -0.00045 -0.00281 -0.00326 2.62023 R17 1.82940 -0.00056 -0.00005 -0.00100 -0.00104 1.82835 A1 1.92346 0.00017 -0.00014 0.00073 0.00059 1.92405 A2 1.91642 0.00015 -0.00017 0.00051 0.00034 1.91676 A3 1.90619 -0.00017 0.00017 -0.00074 -0.00057 1.90561 A4 1.91641 0.00016 -0.00017 0.00053 0.00036 1.91677 A5 1.90556 -0.00018 0.00017 -0.00080 -0.00063 1.90493 A6 1.89549 -0.00013 0.00015 -0.00026 -0.00011 1.89538 A7 1.92371 0.00007 -0.00013 0.00024 0.00012 1.92383 A8 1.92170 0.00004 -0.00011 -0.00005 -0.00016 1.92153 A9 1.89588 -0.00004 0.00013 0.00009 0.00022 1.89611 A10 1.93557 0.00004 -0.00011 -0.00012 -0.00023 1.93534 A11 1.89514 -0.00009 0.00006 -0.00031 -0.00025 1.89488 A12 1.89090 -0.00002 0.00018 0.00014 0.00032 1.89122 A13 1.92333 0.00007 -0.00013 0.00021 0.00008 1.92341 A14 1.93514 0.00002 -0.00011 -0.00022 -0.00033 1.93481 A15 1.89549 -0.00011 0.00006 -0.00045 -0.00039 1.89510 A16 1.92154 0.00002 -0.00011 -0.00009 -0.00020 1.92133 A17 1.89619 -0.00003 0.00013 0.00021 0.00033 1.89653 A18 1.89125 0.00001 0.00017 0.00035 0.00052 1.89177 A19 1.91890 -0.00013 -0.00007 -0.00237 -0.00245 1.91645 A20 1.85895 -0.00007 0.00010 -0.00183 -0.00173 1.85722 A21 1.98157 0.00039 0.00011 0.00362 0.00372 1.98529 A22 1.85949 -0.00008 0.00010 -0.00208 -0.00198 1.85751 A23 1.98183 0.00037 0.00012 0.00320 0.00332 1.98515 A24 1.85340 -0.00057 -0.00037 -0.00122 -0.00159 1.85181 A25 1.91566 -0.00004 0.00023 -0.00038 -0.00015 1.91551 A26 1.91620 -0.00001 0.00023 -0.00020 0.00003 1.91623 A27 1.89257 0.00004 0.00010 0.00014 0.00024 1.89281 A28 1.91165 0.00005 -0.00006 0.00040 0.00034 1.91200 A29 1.91368 -0.00001 -0.00025 0.00010 -0.00015 1.91353 A30 1.91398 -0.00003 -0.00025 -0.00006 -0.00031 1.91366 A31 1.92508 0.00031 0.00013 0.00325 0.00339 1.92847 D1 3.14020 0.00002 0.00010 0.00018 0.00028 3.14047 D2 1.03798 -0.00001 -0.00012 0.00005 -0.00007 1.03791 D3 -1.05284 0.00001 -0.00001 0.00016 0.00015 -1.05269 D4 -1.03872 0.00001 0.00013 0.00013 0.00026 -1.03845 D5 -3.14094 -0.00002 -0.00008 0.00000 -0.00008 -3.14102 D6 1.05143 0.00000 0.00002 0.00011 0.00014 1.05156 D7 1.05055 0.00001 0.00011 0.00015 0.00027 1.05082 D8 -1.05167 -0.00002 -0.00010 0.00002 -0.00008 -1.05175 D9 3.14070 0.00000 0.00000 0.00014 0.00014 3.14084 D10 1.02073 -0.00002 0.00014 -0.01394 -0.01380 1.00692 D11 3.12570 -0.00003 0.00053 -0.01418 -0.01365 3.11205 D12 -1.05648 -0.00004 0.00002 -0.01394 -0.01392 -1.07040 D13 3.11295 -0.00001 0.00009 -0.01377 -0.01368 3.09927 D14 -1.06526 -0.00002 0.00048 -0.01401 -0.01353 -1.07879 D15 1.03575 -0.00003 -0.00002 -0.01377 -0.01380 1.02195 D16 -1.06662 -0.00003 0.00009 -0.01401 -0.01392 -1.08054 D17 1.03835 -0.00004 0.00048 -0.01425 -0.01377 1.02458 D18 3.13936 -0.00005 -0.00002 -0.01401 -0.01403 3.12532 D19 -3.11401 0.00001 -0.00016 0.01753 0.01737 -3.09663 D20 1.06453 0.00004 -0.00055 0.01788 0.01733 1.08186 D21 -1.03629 0.00004 -0.00004 0.01754 0.01750 -1.01880 D22 -1.02186 0.00002 -0.00020 0.01764 0.01744 -1.00441 D23 -3.12650 0.00005 -0.00059 0.01799 0.01740 -3.10910 D24 1.05586 0.00004 -0.00008 0.01765 0.01757 1.07342 D25 1.06568 0.00004 -0.00016 0.01785 0.01769 1.08337 D26 -1.03897 0.00007 -0.00055 0.01820 0.01765 -1.02132 D27 -3.13979 0.00006 -0.00004 0.01786 0.01782 -3.12197 D28 -1.02243 0.00011 0.00008 -0.00259 -0.00251 -1.02495 D29 1.06895 0.00008 0.00028 -0.00292 -0.00264 1.06631 D30 -3.11464 0.00012 -0.00012 -0.00239 -0.00251 -3.11715 D31 1.02543 -0.00011 0.00009 -0.00723 -0.00713 1.01830 D32 3.11681 -0.00014 0.00029 -0.00755 -0.00726 3.10955 D33 -1.06678 -0.00010 -0.00010 -0.00703 -0.00713 -1.07391 D34 -3.13980 -0.00002 0.00009 -0.00522 -0.00512 3.13826 D35 -1.04842 -0.00004 0.00029 -0.00554 -0.00525 -1.05367 D36 1.05117 -0.00001 -0.00010 -0.00502 -0.00512 1.04606 D37 1.10218 0.00023 0.00004 0.00112 0.00116 1.10334 D38 -1.10677 -0.00025 -0.00006 -0.00149 -0.00155 -1.10832 D39 3.13890 0.00001 -0.00001 0.00008 0.00006 3.13896 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.031812 0.001800 NO RMS Displacement 0.008258 0.001200 NO Predicted change in Energy=-1.610368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832577 -2.453111 1.208494 2 1 0 1.922991 -2.460689 1.199541 3 1 0 0.462339 -1.427411 1.199215 4 1 0 0.466698 -2.970067 2.095345 5 6 0 -1.189784 -3.171887 -0.011688 6 1 0 -1.537268 -2.138691 0.019857 7 1 0 -1.536818 -3.657739 -0.920737 8 1 0 -1.533360 -3.709611 0.871694 9 6 0 0.827228 -4.599124 -0.013449 10 1 0 0.486191 -5.086581 -0.923974 11 1 0 1.917111 -4.583569 0.019877 12 1 0 0.433039 -5.104237 0.868068 13 6 0 0.833953 -2.449014 -1.246958 14 1 0 0.459863 -1.419235 -1.179587 15 1 0 1.929421 -2.452057 -1.177289 16 7 0 0.322594 -3.173411 -0.012034 17 8 0 0.341922 -3.151723 -2.336301 18 1 0 0.629890 -2.739970 -3.163123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 H 1.090515 1.789181 0.000000 4 H 1.089778 1.784018 1.784057 0.000000 5 C 2.468892 3.415003 2.690538 2.687797 0.000000 6 H 2.669810 3.669977 2.428011 3.002452 1.090520 7 H 3.405699 4.230696 3.669494 3.685610 1.087591 8 H 2.699978 3.689668 3.049348 2.458552 1.089750 9 C 2.469524 2.691644 3.415182 2.689019 2.470900 10 H 3.406254 3.670016 4.230606 3.687316 2.703186 11 H 2.669808 2.428634 3.669950 3.002441 3.412718 12 H 2.702590 3.052569 3.691825 2.462118 2.672360 13 C 2.455456 2.677965 2.676851 3.402553 2.478700 14 H 2.628830 2.980876 2.378817 3.623577 2.675278 15 H 2.625839 2.376855 2.974895 3.621882 3.406791 16 N 1.506189 2.130061 2.129594 2.122066 1.512379 17 O 3.646146 3.934398 3.935433 4.437123 2.783947 18 H 4.385705 4.558832 4.558605 5.266029 3.664603 6 7 8 9 10 6 H 0.000000 7 H 1.786679 0.000000 8 H 1.787017 1.793184 0.000000 9 C 3.412577 2.701498 2.673403 0.000000 10 H 3.698007 2.476725 3.032994 1.087647 0.000000 11 H 4.232040 3.697505 3.659938 1.090503 1.786451 12 H 3.660060 3.028617 2.410751 1.089769 1.792916 13 C 2.706254 2.681043 3.417888 2.478823 2.679928 14 H 2.438199 3.010753 3.664220 3.406835 3.676337 15 H 3.680936 3.678899 4.215522 2.679412 3.014597 16 N 2.128556 2.125494 2.124394 1.512387 2.125704 17 O 3.179477 2.406146 3.757546 2.779592 2.399824 18 H 3.897367 3.250419 4.679701 3.662764 3.246694 11 12 13 14 15 11 H 0.000000 12 H 1.786894 0.000000 13 C 2.708214 3.418227 0.000000 14 H 3.684466 4.215786 1.097692 0.000000 15 H 2.444729 3.668338 1.097685 1.796198 0.000000 16 N 2.128861 2.124822 1.520288 2.111671 2.111886 17 O 3.175370 3.753478 1.386565 2.086483 2.086383 18 H 3.897086 4.677500 1.948842 2.389072 2.390650 16 17 18 16 N 0.000000 17 O 2.324449 0.000000 18 H 3.195569 0.967523 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): 4.5732071 2.7366178 2.7266101 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0454577190 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393206033 A.U. after 9 cycles Convg = 0.6975D-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 0.000008598 0.000023643 -0.000021388 2 1 0.000001692 0.000005071 0.000008203 3 1 -0.000000792 0.000018554 0.000007062 4 1 -0.000023553 -0.000027325 0.000008412 5 6 0.000009457 0.000110403 -0.000047425 6 1 0.000039833 0.000017648 -0.000001130 7 1 0.000019123 -0.000109159 -0.000035072 8 1 -0.000004381 -0.000008183 0.000009954 9 6 0.000108217 -0.000008088 -0.000048754 10 1 -0.000075064 -0.000005719 -0.000001394 11 1 0.000013050 0.000045979 -0.000010505 12 1 -0.000000822 0.000021901 0.000032786 13 6 0.000170335 0.000151597 -0.000137241 14 1 -0.000019886 -0.000056648 0.000023460 15 1 -0.000040040 -0.000025048 0.000017563 16 7 -0.000130508 -0.000180831 0.000352279 17 8 -0.000051681 0.000030620 -0.000197108 18 1 -0.000023578 -0.000004414 0.000040299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352279 RMS 0.000080837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262548 RMS 0.000048675 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-05 DEPred=-1.61D-05 R= 8.03D-01 SS= 1.41D+00 RLast= 6.96D-02 DXNew= 8.4853D-01 2.0870D-01 Trust test= 8.03D-01 RLast= 6.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00308 0.01295 Eigenvalues --- 0.04650 0.04815 0.04872 0.05628 0.05754 Eigenvalues --- 0.05848 0.05874 0.05877 0.05902 0.05909 Eigenvalues --- 0.06242 0.10002 0.13353 0.14298 0.14434 Eigenvalues --- 0.15179 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16203 0.17478 Eigenvalues --- 0.23451 0.27428 0.28520 0.28837 0.34243 Eigenvalues --- 0.36674 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37300 Eigenvalues --- 0.37553 0.44383 0.55262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.56457315D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83593 0.16407 Iteration 1 RMS(Cart)= 0.00435445 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06070 0.00000 0.00017 -0.00026 -0.00009 2.06061 R2 2.06078 0.00002 0.00017 -0.00023 -0.00006 2.06072 R3 2.05938 0.00003 0.00013 -0.00015 -0.00001 2.05937 R4 2.84628 0.00001 0.00062 -0.00094 -0.00032 2.84597 R5 2.06078 0.00001 0.00016 -0.00024 -0.00008 2.06071 R6 2.05525 0.00007 0.00015 -0.00007 0.00008 2.05533 R7 2.05933 0.00001 0.00016 -0.00023 -0.00007 2.05926 R8 2.85798 -0.00006 0.00027 -0.00064 -0.00036 2.85762 R9 2.05535 0.00003 0.00014 -0.00015 -0.00001 2.05535 R10 2.06075 0.00001 0.00016 -0.00023 -0.00007 2.06068 R11 2.05936 0.00002 0.00016 -0.00022 -0.00005 2.05931 R12 2.85800 -0.00004 0.00028 -0.00057 -0.00029 2.85771 R13 2.07434 -0.00005 0.00010 -0.00023 -0.00014 2.07420 R14 2.07432 -0.00004 0.00010 -0.00021 -0.00012 2.07421 R15 2.87293 0.00026 -0.00050 0.00153 0.00103 2.87396 R16 2.62023 0.00014 0.00054 -0.00077 -0.00024 2.61999 R17 1.82835 -0.00004 0.00017 -0.00034 -0.00017 1.82818 A1 1.92405 -0.00001 -0.00010 0.00011 0.00001 1.92406 A2 1.91676 0.00001 -0.00006 0.00006 0.00000 1.91676 A3 1.90561 0.00002 0.00009 0.00001 0.00010 1.90572 A4 1.91677 0.00001 -0.00006 0.00005 -0.00001 1.91676 A5 1.90493 0.00002 0.00010 0.00000 0.00011 1.90504 A6 1.89538 -0.00004 0.00002 -0.00024 -0.00022 1.89516 A7 1.92383 0.00007 -0.00002 0.00046 0.00044 1.92427 A8 1.92153 0.00002 0.00003 0.00010 0.00012 1.92166 A9 1.89611 -0.00005 -0.00004 -0.00011 -0.00015 1.89596 A10 1.93534 0.00000 0.00004 -0.00022 -0.00019 1.93515 A11 1.89488 -0.00006 0.00004 -0.00038 -0.00034 1.89454 A12 1.89122 0.00001 -0.00005 0.00016 0.00011 1.89132 A13 1.92341 0.00005 -0.00001 0.00040 0.00039 1.92380 A14 1.93481 0.00002 0.00005 -0.00011 -0.00005 1.93475 A15 1.89510 -0.00003 0.00006 -0.00023 -0.00017 1.89494 A16 1.92133 0.00003 0.00003 0.00007 0.00010 1.92144 A17 1.89653 -0.00005 -0.00005 -0.00008 -0.00013 1.89640 A18 1.89177 -0.00004 -0.00009 -0.00008 -0.00016 1.89161 A19 1.91645 0.00004 0.00040 -0.00047 -0.00007 1.91638 A20 1.85722 -0.00009 0.00028 -0.00105 -0.00077 1.85645 A21 1.98529 -0.00006 -0.00061 0.00061 0.00000 1.98529 A22 1.85751 -0.00006 0.00032 -0.00062 -0.00029 1.85722 A23 1.98515 -0.00001 -0.00054 0.00130 0.00075 1.98590 A24 1.85181 0.00018 0.00026 -0.00001 0.00025 1.85207 A25 1.91551 0.00002 0.00002 0.00024 0.00026 1.91577 A26 1.91623 -0.00002 0.00000 0.00021 0.00020 1.91643 A27 1.89281 0.00001 -0.00004 0.00000 -0.00004 1.89278 A28 1.91200 0.00003 -0.00006 0.00037 0.00031 1.91231 A29 1.91353 -0.00005 0.00003 -0.00066 -0.00063 1.91290 A30 1.91366 0.00001 0.00005 -0.00017 -0.00012 1.91354 A31 1.92847 -0.00001 -0.00056 0.00084 0.00028 1.92875 D1 3.14047 0.00002 -0.00005 -0.00036 -0.00040 3.14007 D2 1.03791 -0.00002 0.00001 -0.00109 -0.00108 1.03683 D3 -1.05269 -0.00002 -0.00002 -0.00101 -0.00103 -1.05373 D4 -1.03845 0.00003 -0.00004 -0.00022 -0.00026 -1.03871 D5 -3.14102 -0.00001 0.00001 -0.00095 -0.00094 3.14123 D6 1.05156 -0.00002 -0.00002 -0.00087 -0.00089 1.05067 D7 1.05082 0.00003 -0.00004 -0.00029 -0.00033 1.05048 D8 -1.05175 -0.00001 0.00001 -0.00102 -0.00101 -1.05276 D9 3.14084 -0.00002 -0.00002 -0.00094 -0.00097 3.13987 D10 1.00692 0.00001 0.00226 0.00265 0.00491 1.01183 D11 3.11205 0.00002 0.00224 0.00329 0.00552 3.11757 D12 -1.07040 0.00002 0.00228 0.00290 0.00518 -1.06522 D13 3.09927 0.00003 0.00224 0.00291 0.00515 3.10442 D14 -1.07879 0.00003 0.00222 0.00355 0.00576 -1.07302 D15 1.02195 0.00004 0.00226 0.00316 0.00542 1.02737 D16 -1.08054 0.00000 0.00228 0.00251 0.00479 -1.07575 D17 1.02458 0.00001 0.00226 0.00314 0.00540 1.02999 D18 3.12532 0.00001 0.00230 0.00276 0.00506 3.13038 D19 -3.09663 -0.00003 -0.00285 -0.00335 -0.00620 -3.10283 D20 1.08186 -0.00006 -0.00284 -0.00401 -0.00685 1.07501 D21 -1.01880 -0.00002 -0.00287 -0.00332 -0.00619 -1.02499 D22 -1.00441 0.00000 -0.00286 -0.00304 -0.00590 -1.01032 D23 -3.10910 -0.00003 -0.00285 -0.00370 -0.00655 -3.11566 D24 1.07342 0.00000 -0.00288 -0.00301 -0.00590 1.06753 D25 1.08337 -0.00001 -0.00290 -0.00304 -0.00595 1.07743 D26 -1.02132 -0.00004 -0.00290 -0.00370 -0.00659 -1.02791 D27 -3.12197 0.00000 -0.00292 -0.00302 -0.00594 -3.12791 D28 -1.02495 0.00002 0.00041 0.00674 0.00715 -1.01779 D29 1.06631 0.00001 0.00043 0.00665 0.00708 1.07339 D30 -3.11715 0.00003 0.00041 0.00659 0.00700 -3.11016 D31 1.01830 -0.00001 0.00117 0.00539 0.00656 1.02486 D32 3.10955 -0.00001 0.00119 0.00530 0.00649 3.11605 D33 -1.07391 0.00000 0.00117 0.00524 0.00641 -1.06750 D34 3.13826 0.00004 0.00084 0.00658 0.00742 -3.13750 D35 -1.05367 0.00004 0.00086 0.00649 0.00735 -1.04632 D36 1.04606 0.00005 0.00084 0.00643 0.00727 1.05332 D37 1.10334 0.00000 -0.00019 0.00009 -0.00010 1.10324 D38 -1.10832 0.00001 0.00025 -0.00092 -0.00067 -1.10899 D39 3.13896 -0.00003 -0.00001 -0.00087 -0.00088 3.13808 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015126 0.001800 NO RMS Displacement 0.004355 0.001200 NO Predicted change in Energy=-2.041385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831334 -2.453223 1.209006 2 1 0 1.921711 -2.461052 1.201746 3 1 0 0.461343 -1.427475 1.198720 4 1 0 0.463964 -2.969717 2.095501 5 6 0 -1.189199 -3.172814 -0.013592 6 1 0 -1.536742 -2.139512 0.011853 7 1 0 -1.534455 -3.663927 -0.920542 8 1 0 -1.534095 -3.705891 0.872043 9 6 0 0.828271 -4.599387 -0.012511 10 1 0 0.482884 -5.088828 -0.920323 11 1 0 1.918252 -4.583086 0.015681 12 1 0 0.438428 -5.102697 0.871930 13 6 0 0.835342 -2.449427 -1.246717 14 1 0 0.466477 -1.418101 -1.175492 15 1 0 1.930849 -2.457994 -1.179130 16 7 0 0.322986 -3.174065 -0.011677 17 8 0 0.336907 -3.146685 -2.336493 18 1 0 0.624329 -2.734242 -3.163054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090430 0.000000 3 H 1.090485 1.789124 0.000000 4 H 1.089771 1.783974 1.784022 0.000000 5 C 2.468828 3.414881 2.690762 2.687466 0.000000 6 H 2.671960 3.671529 2.430637 3.005604 1.090479 7 H 3.405545 4.230378 3.670995 3.684036 1.087636 8 H 2.697772 3.687943 3.046256 2.455818 1.089713 9 C 2.469440 2.691191 3.415076 2.689286 2.470890 10 H 3.406152 3.671322 4.230403 3.685944 2.699840 11 H 2.672402 2.431006 3.671518 3.007252 3.412620 12 H 2.699576 3.047490 3.689793 2.459143 2.675401 13 C 2.455729 2.678675 2.676644 3.402799 2.478437 14 H 2.624963 2.976023 2.374236 3.620348 2.677740 15 H 2.629097 2.380895 2.979192 3.624475 3.406486 16 N 1.506020 2.129954 2.129502 2.121753 1.512187 17 O 3.646356 3.937109 3.933052 4.437345 2.779487 18 H 4.385970 4.561722 4.556235 5.266267 3.660647 6 7 8 9 10 6 H 0.000000 7 H 1.786955 0.000000 8 H 1.787031 1.793076 0.000000 9 C 3.412457 2.698533 2.676106 0.000000 10 H 3.694090 2.469818 3.032045 1.087643 0.000000 11 H 4.231790 3.693582 3.663540 1.090467 1.786661 12 H 3.663536 3.029073 2.417005 1.089740 1.792858 13 C 2.703114 2.682786 3.417905 2.479041 2.682759 14 H 2.437849 3.018686 3.664515 3.406465 3.679622 15 H 3.680225 3.678244 4.215495 2.676237 3.014112 16 N 2.128248 2.125109 2.124277 1.512236 2.125446 17 O 3.168546 2.403009 3.756070 2.784362 2.408062 18 H 3.886382 3.248619 4.678130 3.666917 3.254831 11 12 13 14 15 11 H 0.000000 12 H 1.786907 0.000000 13 C 2.705336 3.418486 0.000000 14 H 3.680174 4.215326 1.097620 0.000000 15 H 2.437981 3.664509 1.097624 1.796045 0.000000 16 N 2.128606 2.124550 1.520832 2.111507 2.112091 17 O 3.177518 3.759025 1.386441 2.086316 2.086729 18 H 3.898309 4.682439 1.948844 2.389047 2.391498 16 17 18 16 N 0.000000 17 O 2.325018 0.000000 18 H 3.196158 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): 4.5737424 2.7363409 2.7264097 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0454156267 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. SCF Done: E(RB3LYP) = -289.393207076 A.U. after 7 cycles Convg = 0.5582D-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 0.000015917 0.000008817 0.000012520 2 1 0.000045606 0.000013523 0.000000916 3 1 -0.000013466 0.000027944 0.000010668 4 1 -0.000001972 -0.000020991 0.000026337 5 6 -0.000031130 0.000005335 -0.000032075 6 1 -0.000003906 0.000024432 -0.000004849 7 1 -0.000029235 0.000000069 0.000008506 8 1 0.000007476 -0.000034323 0.000052136 9 6 0.000023516 0.000047347 -0.000031682 10 1 -0.000020498 -0.000029243 -0.000045387 11 1 0.000027087 0.000012803 0.000009902 12 1 -0.000028134 -0.000036343 0.000026541 13 6 0.000035863 0.000176400 0.000096975 14 1 -0.000033677 -0.000002674 -0.000031666 15 1 -0.000001577 -0.000044369 -0.000025437 16 7 -0.000034253 -0.000052865 0.000018576 17 8 0.000013289 -0.000132747 -0.000069147 18 1 0.000029093 0.000036885 -0.000022835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176400 RMS 0.000042956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107065 RMS 0.000030554 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.04D-06 DEPred=-2.04D-06 R= 5.11D-01 SS= 1.41D+00 RLast= 3.24D-02 DXNew= 8.4853D-01 9.7157D-02 Trust test= 5.11D-01 RLast= 3.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00234 0.00469 0.01296 Eigenvalues --- 0.04530 0.04849 0.04918 0.05747 0.05840 Eigenvalues --- 0.05849 0.05874 0.05882 0.05909 0.06038 Eigenvalues --- 0.06418 0.09882 0.13354 0.14379 0.14580 Eigenvalues --- 0.15353 0.15917 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16064 0.16310 0.17391 Eigenvalues --- 0.22568 0.27481 0.28573 0.28873 0.34613 Eigenvalues --- 0.36428 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37268 0.37368 Eigenvalues --- 0.37707 0.43991 0.55366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.31542432D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60369 0.33042 0.06589 Iteration 1 RMS(Cart)= 0.00233828 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000446 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 (DIIS) (GDIIS) (Total) R1 2.06061 0.00005 0.00010 -0.00004 0.00007 2.06068 R2 2.06072 0.00003 0.00009 -0.00004 0.00005 2.06076 R3 2.05937 0.00003 0.00006 -0.00001 0.00005 2.05942 R4 2.84597 0.00007 0.00037 -0.00022 0.00015 2.84612 R5 2.06071 0.00003 0.00010 -0.00006 0.00004 2.06074 R6 2.05533 0.00000 0.00003 0.00000 0.00003 2.05536 R7 2.05926 0.00006 0.00009 -0.00001 0.00008 2.05934 R8 2.85762 0.00006 0.00025 -0.00018 0.00008 2.85770 R9 2.05535 0.00006 0.00006 0.00004 0.00010 2.05545 R10 2.06068 0.00003 0.00009 -0.00006 0.00004 2.06072 R11 2.05931 0.00005 0.00009 -0.00001 0.00008 2.05939 R12 2.85771 0.00001 0.00023 -0.00024 -0.00002 2.85769 R13 2.07420 0.00000 0.00009 -0.00012 -0.00002 2.07418 R14 2.07421 0.00000 0.00009 -0.00012 -0.00003 2.07418 R15 2.87396 0.00007 -0.00061 0.00084 0.00023 2.87419 R16 2.61999 0.00011 0.00031 -0.00011 0.00020 2.62020 R17 1.82818 0.00004 0.00014 -0.00011 0.00002 1.82821 A1 1.92406 -0.00001 -0.00004 0.00001 -0.00003 1.92403 A2 1.91676 0.00000 -0.00002 0.00001 -0.00001 1.91675 A3 1.90572 0.00001 0.00000 0.00005 0.00004 1.90576 A4 1.91676 0.00000 -0.00002 0.00002 0.00000 1.91677 A5 1.90504 0.00001 0.00000 0.00006 0.00006 1.90510 A6 1.89516 0.00000 0.00009 -0.00016 -0.00007 1.89510 A7 1.92427 -0.00001 -0.00018 0.00025 0.00007 1.92434 A8 1.92166 0.00002 -0.00004 0.00010 0.00006 1.92171 A9 1.89596 -0.00001 0.00004 -0.00013 -0.00009 1.89587 A10 1.93515 0.00000 0.00009 -0.00012 -0.00003 1.93512 A11 1.89454 0.00006 0.00015 0.00001 0.00016 1.89470 A12 1.89132 -0.00004 -0.00006 -0.00011 -0.00018 1.89115 A13 1.92380 0.00001 -0.00016 0.00029 0.00013 1.92393 A14 1.93475 -0.00001 0.00004 -0.00013 -0.00008 1.93467 A15 1.89494 0.00000 0.00009 -0.00013 -0.00004 1.89490 A16 1.92144 0.00000 -0.00003 0.00010 0.00007 1.92151 A17 1.89640 -0.00001 0.00003 -0.00010 -0.00007 1.89632 A18 1.89161 0.00001 0.00003 -0.00004 -0.00001 1.89160 A19 1.91638 0.00003 0.00019 0.00009 0.00028 1.91666 A20 1.85645 0.00002 0.00042 -0.00025 0.00017 1.85662 A21 1.98529 0.00000 -0.00024 0.00036 0.00011 1.98540 A22 1.85722 -0.00002 0.00025 -0.00042 -0.00017 1.85705 A23 1.98590 -0.00007 -0.00052 0.00007 -0.00045 1.98546 A24 1.85207 0.00004 0.00000 0.00006 0.00007 1.85213 A25 1.91577 -0.00002 -0.00009 0.00012 0.00002 1.91580 A26 1.91643 0.00002 -0.00008 0.00013 0.00005 1.91648 A27 1.89278 -0.00001 0.00000 -0.00008 -0.00008 1.89270 A28 1.91231 0.00000 -0.00015 0.00023 0.00009 1.91239 A29 1.91290 0.00005 0.00026 -0.00010 0.00016 1.91306 A30 1.91354 -0.00004 0.00007 -0.00030 -0.00024 1.91331 A31 1.92875 -0.00005 -0.00033 0.00009 -0.00024 1.92850 D1 3.14007 -0.00001 0.00014 0.00111 0.00125 3.14132 D2 1.03683 -0.00001 0.00043 0.00067 0.00110 1.03793 D3 -1.05373 0.00003 0.00040 0.00101 0.00141 -1.05232 D4 -1.03871 -0.00001 0.00009 0.00119 0.00127 -1.03744 D5 3.14123 -0.00001 0.00038 0.00074 0.00112 -3.14083 D6 1.05067 0.00003 0.00034 0.00108 0.00143 1.05210 D7 1.05048 -0.00001 0.00011 0.00116 0.00127 1.05176 D8 -1.05276 -0.00001 0.00041 0.00072 0.00112 -1.05164 D9 3.13987 0.00003 0.00037 0.00106 0.00143 3.14130 D10 1.01183 -0.00001 -0.00104 0.00248 0.00144 1.01327 D11 3.11757 0.00001 -0.00129 0.00286 0.00157 3.11914 D12 -1.06522 -0.00001 -0.00114 0.00257 0.00143 -1.06379 D13 3.10442 0.00000 -0.00114 0.00271 0.00157 3.10599 D14 -1.07302 0.00001 -0.00139 0.00309 0.00170 -1.07132 D15 1.02737 0.00000 -0.00124 0.00280 0.00156 1.02893 D16 -1.07575 0.00000 -0.00098 0.00250 0.00152 -1.07423 D17 1.02999 0.00002 -0.00123 0.00289 0.00165 1.03164 D18 3.13038 0.00000 -0.00108 0.00259 0.00151 3.13189 D19 -3.10283 0.00000 0.00131 -0.00117 0.00014 -3.10269 D20 1.07501 0.00002 0.00157 -0.00155 0.00003 1.07504 D21 -1.02499 -0.00002 0.00130 -0.00138 -0.00007 -1.02506 D22 -1.01032 0.00001 0.00119 -0.00096 0.00023 -1.01008 D23 -3.11566 0.00002 0.00145 -0.00133 0.00012 -3.11554 D24 1.06753 -0.00001 0.00118 -0.00116 0.00002 1.06755 D25 1.07743 0.00001 0.00119 -0.00092 0.00027 1.07770 D26 -1.02791 0.00002 0.00145 -0.00130 0.00015 -1.02776 D27 -3.12791 -0.00001 0.00118 -0.00113 0.00005 -3.12786 D28 -1.01779 -0.00002 -0.00267 -0.00224 -0.00491 -1.02271 D29 1.07339 -0.00003 -0.00263 -0.00221 -0.00484 1.06855 D30 -3.11016 -0.00002 -0.00261 -0.00218 -0.00478 -3.11494 D31 1.02486 0.00001 -0.00213 -0.00246 -0.00459 1.02027 D32 3.11605 0.00000 -0.00209 -0.00243 -0.00452 3.11153 D33 -1.06750 0.00001 -0.00207 -0.00239 -0.00446 -1.07196 D34 -3.13750 -0.00005 -0.00260 -0.00256 -0.00516 3.14052 D35 -1.04632 -0.00006 -0.00257 -0.00253 -0.00509 -1.05141 D36 1.05332 -0.00005 -0.00254 -0.00249 -0.00504 1.04828 D37 1.10324 -0.00002 -0.00004 -0.00001 -0.00004 1.10320 D38 -1.10899 0.00000 0.00037 -0.00051 -0.00014 -1.10913 D39 3.13808 0.00003 0.00034 -0.00008 0.00027 3.13835 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008628 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-6.972288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831876 -2.453675 1.209125 2 1 0 1.922285 -2.460721 1.200595 3 1 0 0.461170 -1.428146 1.200225 4 1 0 0.465900 -2.971252 2.095599 5 6 0 -1.189686 -3.172145 -0.012674 6 1 0 -1.536807 -2.138661 0.011930 7 1 0 -1.535790 -3.664163 -0.918828 8 1 0 -1.534067 -3.704200 0.873832 9 6 0 0.827501 -4.599293 -0.013555 10 1 0 0.481467 -5.088129 -0.921511 11 1 0 1.917516 -4.583173 0.014142 12 1 0 0.437907 -5.103068 0.870783 13 6 0 0.834675 -2.448851 -1.246692 14 1 0 0.462117 -1.418724 -1.177568 15 1 0 1.930060 -2.453841 -1.177061 16 7 0 0.322540 -3.173866 -0.011631 17 8 0 0.341026 -3.149373 -2.336690 18 1 0 0.628895 -2.736847 -3.163070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090465 0.000000 3 H 1.090510 1.789153 0.000000 4 H 1.089798 1.784021 1.784066 0.000000 5 C 2.468948 3.415042 2.690350 2.688147 0.000000 6 H 2.672670 3.671779 2.430800 3.007610 1.090499 7 H 3.405776 4.230663 3.671241 3.684244 1.087652 8 H 2.697021 3.687734 3.044327 2.455564 1.089758 9 C 2.469543 2.691877 3.415206 2.688829 2.470991 10 H 3.406280 3.671861 4.230562 3.685697 2.699951 11 H 2.672333 2.431562 3.671775 3.006316 3.412686 12 H 2.699809 3.048631 3.689732 2.458779 2.675448 13 C 2.455823 2.678106 2.677452 3.402911 2.478708 14 H 2.627574 2.978843 2.377812 3.622703 2.675802 15 H 2.626764 2.377679 2.976773 3.622399 3.406548 16 N 1.506103 2.130083 2.129637 2.121797 1.512228 17 O 3.646606 3.935354 3.935331 4.437624 2.782921 18 H 4.386055 4.559679 4.558418 5.266413 3.663566 6 7 8 9 10 6 H 0.000000 7 H 1.787028 0.000000 8 H 1.787119 1.793108 0.000000 9 C 3.412523 2.697987 2.676873 0.000000 10 H 3.693793 2.469213 3.033297 1.087697 0.000000 11 H 4.231783 3.693282 3.664026 1.090486 1.786803 12 H 3.663991 3.027976 2.417752 1.089783 1.792886 13 C 2.702642 2.683948 3.418107 2.478926 2.682589 14 H 2.434936 3.016716 3.662839 3.406530 3.678379 15 H 3.678614 3.680173 4.215416 2.678123 3.017151 16 N 2.128233 2.125273 2.124215 1.512227 2.125451 17 O 3.172351 2.407857 3.759156 2.781346 2.404419 18 H 3.889565 3.253059 4.680892 3.664368 3.251899 11 12 13 14 15 11 H 0.000000 12 H 1.786999 0.000000 13 C 2.705102 3.418478 0.000000 14 H 3.681317 4.215533 1.097606 0.000000 15 H 2.439913 3.665868 1.097607 1.796197 0.000000 16 N 2.128558 2.124567 1.520955 2.111732 2.112056 17 O 3.172935 3.756886 1.386548 2.086474 2.086512 18 H 3.894116 4.680539 1.948792 2.389033 2.391099 16 17 18 16 N 0.000000 17 O 2.325261 0.000000 18 H 3.196311 0.967445 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): 4.5734385 2.7360302 2.7261052 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0329866876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. SCF Done: E(RB3LYP) = -289.393207549 A.U. after 7 cycles Convg = 0.3460D-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 -0.000006183 0.000003604 0.000006982 2 1 0.000014174 0.000000267 -0.000000986 3 1 -0.000008361 0.000018488 -0.000002742 4 1 -0.000004453 -0.000003474 0.000013230 5 6 0.000023165 0.000001232 -0.000005935 6 1 -0.000010984 0.000003832 0.000005800 7 1 -0.000011762 0.000001728 -0.000014266 8 1 -0.000009064 -0.000026833 0.000014071 9 6 -0.000000067 -0.000000529 -0.000007502 10 1 0.000018594 -0.000008583 0.000002312 11 1 0.000013319 -0.000001341 0.000000761 12 1 -0.000011315 -0.000011370 0.000019033 13 6 0.000056923 0.000051906 0.000067838 14 1 -0.000020542 -0.000001475 -0.000013958 15 1 0.000005539 -0.000015741 -0.000015040 16 7 -0.000006230 -0.000003044 -0.000041620 17 8 -0.000050573 -0.000040006 -0.000005348 18 1 0.000007820 0.000031339 -0.000022628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067838 RMS 0.000020852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043577 RMS 0.000012170 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.72D-07 DEPred=-6.97D-07 R= 6.77D-01 Trust test= 6.77D-01 RLast= 1.57D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00348 0.00545 0.01300 Eigenvalues --- 0.04588 0.04905 0.05018 0.05762 0.05782 Eigenvalues --- 0.05849 0.05877 0.05890 0.05912 0.06242 Eigenvalues --- 0.06265 0.09960 0.13354 0.14456 0.14679 Eigenvalues --- 0.15206 0.15876 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16190 0.16283 0.17431 Eigenvalues --- 0.22397 0.27665 0.28608 0.28715 0.34095 Eigenvalues --- 0.36269 0.37154 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37259 0.37350 Eigenvalues --- 0.37532 0.42957 0.55401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.10684614D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56705 0.25807 0.14519 0.02969 Iteration 1 RMS(Cart)= 0.00084824 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06068 0.00002 0.00002 0.00003 0.00004 2.06072 R2 2.06076 0.00002 0.00002 0.00003 0.00005 2.06081 R3 2.05942 0.00001 0.00000 0.00003 0.00003 2.05945 R4 2.84612 0.00002 0.00010 0.00002 0.00012 2.84624 R5 2.06074 0.00001 0.00003 0.00000 0.00003 2.06077 R6 2.05536 0.00001 0.00000 0.00003 0.00003 2.05539 R7 2.05934 0.00003 0.00000 0.00006 0.00006 2.05941 R8 2.85770 0.00001 0.00008 -0.00001 0.00007 2.85776 R9 2.05545 0.00000 -0.00002 0.00003 0.00001 2.05546 R10 2.06072 0.00001 0.00003 0.00000 0.00003 2.06075 R11 2.05939 0.00003 0.00000 0.00006 0.00006 2.05945 R12 2.85769 0.00003 0.00011 -0.00002 0.00009 2.85778 R13 2.07418 0.00000 0.00005 -0.00005 0.00000 2.07418 R14 2.07418 0.00001 0.00005 -0.00005 0.00001 2.07418 R15 2.87419 0.00000 -0.00037 0.00028 -0.00009 2.87410 R16 2.62020 0.00004 0.00005 0.00015 0.00020 2.62039 R17 1.82821 0.00003 0.00005 0.00001 0.00006 1.82826 A1 1.92403 0.00000 -0.00001 0.00000 0.00000 1.92403 A2 1.91675 0.00000 -0.00001 0.00003 0.00002 1.91677 A3 1.90576 0.00000 -0.00002 -0.00001 -0.00003 1.90573 A4 1.91677 0.00000 -0.00001 0.00003 0.00002 1.91679 A5 1.90510 0.00000 -0.00003 0.00000 -0.00003 1.90507 A6 1.89510 0.00001 0.00007 -0.00005 0.00002 1.89512 A7 1.92434 -0.00001 -0.00011 0.00007 -0.00004 1.92430 A8 1.92171 0.00000 -0.00004 0.00005 0.00001 1.92173 A9 1.89587 0.00001 0.00006 -0.00005 0.00001 1.89588 A10 1.93512 -0.00001 0.00005 -0.00006 -0.00001 1.93511 A11 1.89470 0.00001 0.00000 0.00006 0.00006 1.89476 A12 1.89115 0.00000 0.00005 -0.00009 -0.00004 1.89111 A13 1.92393 -0.00001 -0.00013 0.00009 -0.00003 1.92390 A14 1.93467 -0.00001 0.00006 -0.00006 -0.00001 1.93466 A15 1.89490 0.00002 0.00006 0.00004 0.00009 1.89499 A16 1.92151 0.00000 -0.00004 0.00005 0.00001 1.92151 A17 1.89632 0.00000 0.00004 -0.00005 -0.00001 1.89632 A18 1.89160 -0.00001 0.00002 -0.00006 -0.00005 1.89155 A19 1.91666 0.00001 -0.00004 0.00023 0.00019 1.91685 A20 1.85662 0.00000 0.00011 -0.00004 0.00008 1.85669 A21 1.98540 -0.00002 -0.00016 -0.00007 -0.00022 1.98518 A22 1.85705 0.00001 0.00018 -0.00005 0.00014 1.85718 A23 1.98546 0.00000 -0.00004 -0.00008 -0.00012 1.98534 A24 1.85213 -0.00001 -0.00003 0.00000 -0.00003 1.85210 A25 1.91580 0.00001 -0.00005 0.00000 -0.00005 1.91574 A26 1.91648 -0.00001 -0.00006 0.00001 -0.00005 1.91643 A27 1.89270 -0.00001 0.00003 -0.00008 -0.00005 1.89265 A28 1.91239 0.00000 -0.00010 0.00009 -0.00002 1.91238 A29 1.91306 0.00000 0.00005 0.00001 0.00005 1.91311 A30 1.91331 0.00002 0.00013 -0.00002 0.00011 1.91342 A31 1.92850 -0.00002 -0.00004 -0.00015 -0.00020 1.92831 D1 3.14132 0.00000 -0.00048 0.00030 -0.00018 3.14114 D2 1.03793 0.00001 -0.00028 0.00019 -0.00010 1.03783 D3 -1.05232 -0.00001 -0.00043 0.00026 -0.00018 -1.05250 D4 -1.03744 0.00000 -0.00051 0.00029 -0.00022 -1.03766 D5 -3.14083 0.00000 -0.00032 0.00018 -0.00014 -3.14097 D6 1.05210 -0.00001 -0.00047 0.00025 -0.00022 1.05189 D7 1.05176 0.00000 -0.00050 0.00030 -0.00020 1.05156 D8 -1.05164 0.00000 -0.00031 0.00019 -0.00012 -1.05175 D9 3.14130 -0.00001 -0.00045 0.00026 -0.00020 3.14110 D10 1.01327 -0.00001 -0.00107 -0.00038 -0.00146 1.01182 D11 3.11914 -0.00001 -0.00124 -0.00032 -0.00156 3.11758 D12 -1.06379 0.00000 -0.00111 -0.00029 -0.00140 -1.06519 D13 3.10599 -0.00001 -0.00117 -0.00029 -0.00146 3.10453 D14 -1.07132 -0.00001 -0.00134 -0.00022 -0.00157 -1.07289 D15 1.02893 0.00000 -0.00121 -0.00019 -0.00140 1.02753 D16 -1.07423 -0.00001 -0.00108 -0.00037 -0.00146 -1.07569 D17 1.03164 -0.00001 -0.00125 -0.00031 -0.00156 1.03008 D18 3.13189 0.00000 -0.00112 -0.00028 -0.00140 3.13049 D19 -3.10269 0.00000 0.00051 0.00040 0.00091 -3.10179 D20 1.07504 0.00000 0.00067 0.00034 0.00101 1.07605 D21 -1.02506 0.00000 0.00060 0.00029 0.00089 -1.02418 D22 -1.01008 0.00001 0.00041 0.00050 0.00091 -1.00917 D23 -3.11554 0.00001 0.00058 0.00044 0.00102 -3.11452 D24 1.06755 0.00000 0.00050 0.00039 0.00089 1.06844 D25 1.07770 0.00000 0.00040 0.00049 0.00089 1.07858 D26 -1.02776 0.00000 0.00056 0.00043 0.00099 -1.02676 D27 -3.12786 0.00000 0.00049 0.00038 0.00087 -3.12699 D28 -1.02271 -0.00001 0.00095 0.00012 0.00107 -1.02164 D29 1.06855 -0.00001 0.00094 0.00007 0.00101 1.06956 D30 -3.11494 -0.00001 0.00092 0.00017 0.00109 -3.11385 D31 1.02027 0.00001 0.00105 0.00034 0.00139 1.02166 D32 3.11153 0.00001 0.00104 0.00029 0.00133 3.11285 D33 -1.07196 0.00001 0.00102 0.00039 0.00141 -1.07055 D34 3.14052 0.00002 0.00109 0.00022 0.00131 -3.14136 D35 -1.05141 0.00002 0.00108 0.00017 0.00125 -1.05016 D36 1.04828 0.00002 0.00106 0.00027 0.00133 1.04962 D37 1.10320 0.00000 0.00000 -0.00020 -0.00020 1.10300 D38 -1.10913 0.00000 0.00022 -0.00039 -0.00017 -1.10929 D39 3.13835 -0.00001 0.00004 -0.00028 -0.00025 3.13810 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002808 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.334244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831815 -2.453417 1.209026 2 1 0 1.922248 -2.460534 1.200672 3 1 0 0.461170 -1.427843 1.199756 4 1 0 0.465640 -2.970737 2.095589 5 6 0 -1.189615 -3.172304 -0.012818 6 1 0 -1.536830 -2.138866 0.013079 7 1 0 -1.535704 -3.663188 -0.919611 8 1 0 -1.533977 -3.705532 0.873029 9 6 0 0.827702 -4.599361 -0.013175 10 1 0 0.482652 -5.088263 -0.921479 11 1 0 1.917704 -4.583173 0.015628 12 1 0 0.437225 -5.103163 0.870798 13 6 0 0.834854 -2.449062 -1.246761 14 1 0 0.463158 -1.418641 -1.177349 15 1 0 1.930281 -2.455133 -1.177847 16 7 0 0.322646 -3.173917 -0.011696 17 8 0 0.339927 -3.148866 -2.336773 18 1 0 0.627690 -2.736125 -3.163118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090488 0.000000 3 H 1.090534 1.789189 0.000000 4 H 1.089815 1.784065 1.784112 0.000000 5 C 2.468984 3.415094 2.690459 2.688099 0.000000 6 H 2.672023 3.671384 2.430177 3.006450 1.090515 7 H 3.405846 4.230769 3.670966 3.684602 1.087666 8 H 2.697714 3.688206 3.045526 2.456226 1.089790 9 C 2.469589 2.691847 3.415271 2.688939 2.471045 10 H 3.406373 3.671637 4.230694 3.686042 2.700563 11 H 2.671931 2.431039 3.671479 3.005774 3.412740 12 H 2.700232 3.049196 3.690090 2.459301 2.674996 13 C 2.455794 2.678150 2.677307 3.402906 2.478744 14 H 2.627062 2.978165 2.377124 3.622309 2.676402 15 H 2.627508 2.378539 2.977685 3.623038 3.406667 16 N 1.506166 2.130136 2.129690 2.121881 1.512262 17 O 3.646683 3.935868 3.934928 4.437720 2.782232 18 H 4.386027 4.560098 4.557850 5.266431 3.662955 6 7 8 9 10 6 H 0.000000 7 H 1.787028 0.000000 8 H 1.787167 1.793141 0.000000 9 C 3.412585 2.698839 2.676157 0.000000 10 H 3.694678 2.470749 3.032985 1.087704 0.000000 11 H 4.231837 3.694193 3.663262 1.090502 1.786801 12 H 3.663281 3.028454 2.416405 1.089815 1.792914 13 C 2.703387 2.683407 3.418127 2.479027 2.682394 14 H 2.436349 3.016599 3.663669 3.406636 3.678583 15 H 3.679563 3.679556 4.215528 2.677658 3.015746 16 N 2.128284 2.125361 2.124241 1.512274 2.125565 17 O 3.172400 2.406422 3.758221 2.782259 2.405137 18 H 3.889742 3.251621 4.680068 3.665213 3.252465 11 12 13 14 15 11 H 0.000000 12 H 1.787042 0.000000 13 C 2.705665 3.418540 0.000000 14 H 3.681461 4.215599 1.097607 0.000000 15 H 2.439897 3.665818 1.097610 1.796320 0.000000 16 N 2.128605 2.124597 1.520908 2.111749 2.112120 17 O 3.174965 3.757293 1.386652 2.086415 2.086528 18 H 3.896170 4.680984 1.948780 2.388747 2.391025 16 17 18 16 N 0.000000 17 O 2.325276 0.000000 18 H 3.196275 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5731722 2.7359234 2.7259817 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0265453998 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. SCF Done: E(RB3LYP) = -289.393207682 A.U. after 6 cycles Convg = 0.6167D-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 -0.000004714 -0.000002529 -0.000002716 2 1 -0.000000004 0.000001000 -0.000000399 3 1 -0.000003699 -0.000000527 -0.000000081 4 1 0.000000161 -0.000001324 0.000002721 5 6 0.000009976 0.000001157 0.000000701 6 1 -0.000003730 -0.000004109 0.000000805 7 1 0.000002224 -0.000003144 0.000000068 8 1 -0.000001860 -0.000005079 0.000001186 9 6 0.000004276 0.000010739 -0.000002451 10 1 0.000002687 0.000001116 -0.000001198 11 1 0.000002505 0.000000662 -0.000000004 12 1 0.000003432 -0.000004227 -0.000000629 13 6 0.000009196 0.000020392 -0.000005074 14 1 -0.000006565 -0.000002949 0.000000993 15 1 -0.000003508 -0.000004377 0.000002486 16 7 -0.000007801 -0.000006064 0.000003836 17 8 0.000000845 -0.000010344 0.000005891 18 1 -0.000003421 0.000009605 -0.000006134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020392 RMS 0.000005160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007754 RMS 0.000002262 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.34D-07 DEPred=-1.33D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.50D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00347 0.00550 0.01252 Eigenvalues --- 0.04558 0.04906 0.04996 0.05723 0.05761 Eigenvalues --- 0.05849 0.05876 0.05890 0.05925 0.06150 Eigenvalues --- 0.06250 0.09995 0.13354 0.14463 0.14692 Eigenvalues --- 0.15275 0.15866 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16061 0.16213 0.16375 0.17444 Eigenvalues --- 0.22009 0.27721 0.28588 0.28697 0.34941 Eigenvalues --- 0.36340 0.36881 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37352 Eigenvalues --- 0.37481 0.42996 0.55217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.31329664D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09193 -0.05083 -0.02169 -0.01438 -0.00503 Iteration 1 RMS(Cart)= 0.00008094 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06072 0.00000 0.00000 0.00000 0.00000 2.06073 R2 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R3 2.05945 0.00000 0.00000 0.00001 0.00001 2.05946 R4 2.84624 0.00000 -0.00001 -0.00001 -0.00001 2.84623 R5 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R6 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R7 2.05941 0.00000 0.00000 0.00001 0.00001 2.05942 R8 2.85776 -0.00001 -0.00001 -0.00002 -0.00002 2.85774 R9 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R10 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R11 2.05945 0.00000 0.00000 0.00001 0.00001 2.05946 R12 2.85778 0.00000 -0.00001 -0.00001 -0.00002 2.85777 R13 2.07418 0.00000 -0.00001 0.00000 -0.00001 2.07417 R14 2.07418 0.00000 -0.00001 0.00000 -0.00001 2.07417 R15 2.87410 0.00001 0.00004 0.00001 0.00005 2.87415 R16 2.62039 0.00000 0.00001 0.00001 0.00001 2.62041 R17 1.82826 0.00001 0.00000 0.00002 0.00002 1.82828 A1 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A2 1.91677 0.00000 0.00000 -0.00001 0.00000 1.91677 A3 1.90573 0.00000 0.00000 -0.00001 -0.00001 1.90572 A4 1.91679 0.00000 0.00000 0.00000 0.00000 1.91679 A5 1.90507 0.00000 0.00000 -0.00001 -0.00001 1.90506 A6 1.89512 0.00000 -0.00001 0.00003 0.00003 1.89514 A7 1.92430 0.00000 0.00001 -0.00001 0.00000 1.92430 A8 1.92173 0.00000 0.00001 -0.00001 -0.00001 1.92172 A9 1.89588 0.00000 0.00000 0.00003 0.00002 1.89590 A10 1.93511 0.00000 -0.00001 -0.00001 -0.00001 1.93510 A11 1.89476 0.00000 0.00000 -0.00002 -0.00002 1.89475 A12 1.89111 0.00000 -0.00001 0.00003 0.00002 1.89113 A13 1.92390 0.00000 0.00001 -0.00001 0.00000 1.92390 A14 1.93466 0.00000 -0.00001 -0.00002 -0.00002 1.93464 A15 1.89499 0.00000 0.00000 -0.00002 -0.00001 1.89498 A16 1.92151 0.00000 0.00000 -0.00002 -0.00001 1.92150 A17 1.89632 0.00000 0.00000 0.00003 0.00002 1.89634 A18 1.89155 0.00000 -0.00001 0.00003 0.00002 1.89158 A19 1.91685 0.00000 0.00002 0.00006 0.00008 1.91693 A20 1.85669 0.00000 -0.00001 -0.00001 -0.00002 1.85667 A21 1.98518 0.00000 0.00000 -0.00001 -0.00001 1.98517 A22 1.85718 0.00000 -0.00001 -0.00002 -0.00003 1.85715 A23 1.98534 0.00000 0.00000 -0.00001 -0.00001 1.98533 A24 1.85210 0.00000 0.00000 -0.00002 -0.00002 1.85208 A25 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A26 1.91643 0.00000 0.00000 0.00000 0.00001 1.91644 A27 1.89265 0.00000 -0.00001 0.00000 0.00000 1.89264 A28 1.91238 0.00000 0.00001 0.00001 0.00002 1.91239 A29 1.91311 0.00000 0.00000 0.00000 0.00000 1.91311 A30 1.91342 0.00000 0.00000 -0.00001 -0.00002 1.91341 A31 1.92831 0.00000 -0.00001 0.00000 -0.00001 1.92830 D1 3.14114 0.00000 0.00003 -0.00002 0.00001 3.14115 D2 1.03783 0.00000 0.00001 -0.00003 -0.00001 1.03782 D3 -1.05250 0.00000 0.00002 -0.00002 0.00001 -1.05249 D4 -1.03766 0.00000 0.00003 -0.00003 0.00000 -1.03766 D5 -3.14097 0.00000 0.00001 -0.00004 -0.00003 -3.14099 D6 1.05189 0.00000 0.00002 -0.00003 -0.00001 1.05188 D7 1.05156 0.00000 0.00003 -0.00002 0.00001 1.05157 D8 -1.05175 0.00000 0.00002 -0.00003 -0.00002 -1.05177 D9 3.14110 0.00000 0.00002 -0.00002 0.00000 3.14110 D10 1.01182 0.00000 -0.00005 0.00009 0.00004 1.01186 D11 3.11758 0.00000 -0.00004 0.00010 0.00006 3.11764 D12 -1.06519 0.00000 -0.00004 0.00009 0.00005 -1.06514 D13 3.10453 0.00000 -0.00004 0.00008 0.00004 3.10457 D14 -1.07289 0.00000 -0.00003 0.00009 0.00006 -1.07283 D15 1.02753 0.00000 -0.00003 0.00008 0.00005 1.02758 D16 -1.07569 0.00000 -0.00005 0.00007 0.00002 -1.07567 D17 1.03008 0.00000 -0.00004 0.00008 0.00004 1.03012 D18 3.13049 0.00000 -0.00004 0.00007 0.00003 3.13052 D19 -3.10179 0.00000 0.00006 0.00008 0.00013 -3.10165 D20 1.07605 0.00000 0.00005 0.00007 0.00012 1.07617 D21 -1.02418 0.00000 0.00005 0.00008 0.00012 -1.02405 D22 -1.00917 0.00000 0.00007 0.00008 0.00014 -1.00903 D23 -3.11452 0.00000 0.00006 0.00007 0.00013 -3.11439 D24 1.06844 0.00000 0.00006 0.00008 0.00013 1.06857 D25 1.07858 0.00000 0.00007 0.00009 0.00015 1.07874 D26 -1.02676 0.00000 0.00006 0.00009 0.00014 -1.02662 D27 -3.12699 0.00000 0.00006 0.00009 0.00014 -3.12685 D28 -1.02164 0.00000 0.00002 -0.00003 0.00000 -1.02164 D29 1.06956 0.00000 0.00002 -0.00003 -0.00001 1.06955 D30 -3.11385 0.00000 0.00003 -0.00003 0.00000 -3.11385 D31 1.02166 0.00000 0.00003 0.00003 0.00006 1.02173 D32 3.11285 0.00000 0.00003 0.00003 0.00006 3.11291 D33 -1.07055 0.00000 0.00004 0.00003 0.00007 -1.07048 D34 -3.14136 0.00000 0.00003 0.00000 0.00003 -3.14133 D35 -1.05016 0.00000 0.00002 0.00000 0.00002 -1.05014 D36 1.04962 0.00000 0.00003 0.00000 0.00003 1.04965 D37 1.10300 0.00000 -0.00002 -0.00025 -0.00026 1.10274 D38 -1.10929 -0.00001 -0.00004 -0.00032 -0.00036 -1.10966 D39 3.13810 0.00000 -0.00003 -0.00028 -0.00031 3.13780 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-3.067229D-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) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5062 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5123 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0976 -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) 110.2386 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8229 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1904 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8238 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.1526 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.5823 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2541 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.1069 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.6259 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.8739 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.562 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.3526 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2313 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.8481 -DE/DX = 0.0 ! ! A15 A(10,9,16) 108.5749 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0945 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.6508 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.378 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8276 -DE/DX = 0.0 ! ! A20 A(14,13,16) 106.3808 -DE/DX = 0.0 ! ! A21 A(14,13,17) 113.7423 -DE/DX = 0.0 ! ! A22 A(15,13,16) 106.4086 -DE/DX = 0.0 ! ! A23 A(15,13,17) 113.7518 -DE/DX = 0.0 ! ! A24 A(16,13,17) 106.1177 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.764 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.8033 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.4407 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.5711 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.6131 -DE/DX = 0.0 ! ! A30 A(9,16,13) 109.631 -DE/DX = 0.0 ! ! A31 A(13,17,18) 110.4838 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.9742 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 59.4634 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.3037 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -59.4534 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -179.9642 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.2687 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.2498 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -60.261 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 179.972 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 57.9729 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) 178.6243 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -61.0306 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 177.8765 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -61.4721 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 58.873 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -61.6325 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 59.019 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 179.364 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) -177.7193 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 61.6531 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -58.681 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -57.8211 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -178.4487 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 61.2171 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 61.7983 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -58.8293 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) -179.1634 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -58.5354 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 61.2811 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -178.4102 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 58.5369 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 178.3534 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) -61.3379 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -179.9865 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -60.1699 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 60.1387 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) 63.1973 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) -63.5579 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) 179.8001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831815 -2.453417 1.209026 2 1 0 1.922248 -2.460534 1.200672 3 1 0 0.461170 -1.427843 1.199756 4 1 0 0.465640 -2.970737 2.095589 5 6 0 -1.189615 -3.172304 -0.012818 6 1 0 -1.536830 -2.138866 0.013079 7 1 0 -1.535704 -3.663188 -0.919611 8 1 0 -1.533977 -3.705532 0.873029 9 6 0 0.827702 -4.599361 -0.013175 10 1 0 0.482652 -5.088263 -0.921479 11 1 0 1.917704 -4.583173 0.015628 12 1 0 0.437225 -5.103163 0.870798 13 6 0 0.834854 -2.449062 -1.246761 14 1 0 0.463158 -1.418641 -1.177349 15 1 0 1.930281 -2.455133 -1.177847 16 7 0 0.322646 -3.173917 -0.011696 17 8 0 0.339927 -3.148866 -2.336773 18 1 0 0.627690 -2.736125 -3.163118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090488 0.000000 3 H 1.090534 1.789189 0.000000 4 H 1.089815 1.784065 1.784112 0.000000 5 C 2.468984 3.415094 2.690459 2.688099 0.000000 6 H 2.672023 3.671384 2.430177 3.006450 1.090515 7 H 3.405846 4.230769 3.670966 3.684602 1.087666 8 H 2.697714 3.688206 3.045526 2.456226 1.089790 9 C 2.469589 2.691847 3.415271 2.688939 2.471045 10 H 3.406373 3.671637 4.230694 3.686042 2.700563 11 H 2.671931 2.431039 3.671479 3.005774 3.412740 12 H 2.700232 3.049196 3.690090 2.459301 2.674996 13 C 2.455794 2.678150 2.677307 3.402906 2.478744 14 H 2.627062 2.978165 2.377124 3.622309 2.676402 15 H 2.627508 2.378539 2.977685 3.623038 3.406667 16 N 1.506166 2.130136 2.129690 2.121881 1.512262 17 O 3.646683 3.935868 3.934928 4.437720 2.782232 18 H 4.386027 4.560098 4.557850 5.266431 3.662955 6 7 8 9 10 6 H 0.000000 7 H 1.787028 0.000000 8 H 1.787167 1.793141 0.000000 9 C 3.412585 2.698839 2.676157 0.000000 10 H 3.694678 2.470749 3.032985 1.087704 0.000000 11 H 4.231837 3.694193 3.663262 1.090502 1.786801 12 H 3.663281 3.028454 2.416405 1.089815 1.792914 13 C 2.703387 2.683407 3.418127 2.479027 2.682394 14 H 2.436349 3.016599 3.663669 3.406636 3.678583 15 H 3.679563 3.679556 4.215528 2.677658 3.015746 16 N 2.128284 2.125361 2.124241 1.512274 2.125565 17 O 3.172400 2.406422 3.758221 2.782259 2.405137 18 H 3.889742 3.251621 4.680068 3.665213 3.252465 11 12 13 14 15 11 H 0.000000 12 H 1.787042 0.000000 13 C 2.705665 3.418540 0.000000 14 H 3.681461 4.215599 1.097607 0.000000 15 H 2.439897 3.665818 1.097610 1.796320 0.000000 16 N 2.128605 2.124597 1.520908 2.111749 2.112120 17 O 3.174965 3.757293 1.386652 2.086415 2.086528 18 H 3.896170 4.680984 1.948780 2.388747 2.391025 16 17 18 16 N 0.000000 17 O 2.325276 0.000000 18 H 3.196275 0.967475 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5731722 2.7359234 2.7259817 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34187 -14.64137 -10.46951 -10.41283 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23885 -1.17385 -0.92218 -0.91708 Alpha occ. eigenvalues -- -0.90691 -0.79691 -0.73182 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66104 -0.63919 -0.60274 -0.58962 -0.58422 Alpha occ. eigenvalues -- -0.57461 -0.57122 -0.57100 -0.54091 -0.46627 Alpha virt. eigenvalues -- -0.11995 -0.09179 -0.06446 -0.06435 -0.05990 Alpha virt. eigenvalues -- -0.04476 -0.02450 -0.01986 -0.01409 -0.00493 Alpha virt. eigenvalues -- -0.00465 0.00333 0.01523 0.02203 0.04012 Alpha virt. eigenvalues -- 0.05269 0.06481 0.29041 0.29932 0.30279 Alpha virt. eigenvalues -- 0.32444 0.33194 0.37566 0.42036 0.42692 Alpha virt. eigenvalues -- 0.47067 0.52048 0.55415 0.55674 0.57994 Alpha virt. eigenvalues -- 0.62190 0.62444 0.63973 0.67181 0.67427 Alpha virt. eigenvalues -- 0.69170 0.70030 0.71255 0.72182 0.72898 Alpha virt. eigenvalues -- 0.73564 0.74557 0.75328 0.78063 0.78478 Alpha virt. eigenvalues -- 0.84825 0.89319 1.00388 1.04520 1.13612 Alpha virt. eigenvalues -- 1.16087 1.24945 1.28001 1.29336 1.31157 Alpha virt. eigenvalues -- 1.31244 1.41976 1.44996 1.56024 1.62159 Alpha virt. eigenvalues -- 1.62401 1.63688 1.64525 1.65716 1.67058 Alpha virt. eigenvalues -- 1.68246 1.70878 1.76677 1.79027 1.82909 Alpha virt. eigenvalues -- 1.82929 1.84628 1.86854 1.86977 1.88234 Alpha virt. eigenvalues -- 1.91246 1.91989 1.92625 1.92946 1.93534 Alpha virt. eigenvalues -- 1.97066 2.09944 2.11722 2.15813 2.21488 Alpha virt. eigenvalues -- 2.23427 2.23954 2.35185 2.37451 2.40702 Alpha virt. eigenvalues -- 2.43392 2.45102 2.46855 2.46958 2.47479 Alpha virt. eigenvalues -- 2.49898 2.50756 2.54040 2.63346 2.67345 Alpha virt. eigenvalues -- 2.68971 2.70130 2.71333 2.74394 2.74608 Alpha virt. eigenvalues -- 2.75399 2.83449 2.98220 3.04608 3.05594 Alpha virt. eigenvalues -- 3.07428 3.21429 3.22073 3.23065 3.24391 Alpha virt. eigenvalues -- 3.24902 3.28045 3.31187 3.32479 3.83862 Alpha virt. eigenvalues -- 4.00487 4.32690 4.33573 4.34325 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919880 0.388999 0.388989 0.392238 -0.042140 -0.002983 2 H 0.388999 0.502711 -0.023736 -0.022775 0.004010 0.000013 3 H 0.388989 -0.023736 0.502849 -0.022776 -0.003442 0.003300 4 H 0.392238 -0.022775 -0.022776 0.493755 -0.003030 -0.000421 5 C -0.042140 0.004010 -0.003442 -0.003030 4.939354 0.387629 6 H -0.002983 0.000013 0.003300 -0.000421 0.387629 0.510695 7 H 0.003525 -0.000180 0.000013 0.000018 0.390784 -0.021451 8 H -0.003233 0.000023 -0.000395 0.003165 0.390352 -0.024489 9 C -0.042082 -0.003440 0.004010 -0.003003 -0.046357 0.003832 10 H 0.003519 0.000012 -0.000179 0.000018 -0.002402 0.000030 11 H -0.002973 0.003296 0.000014 -0.000422 0.003830 -0.000202 12 H -0.003226 -0.000391 0.000021 0.003149 -0.003521 0.000046 13 C -0.041687 -0.003419 -0.003438 0.003578 -0.038964 -0.002226 14 H -0.001183 -0.000775 0.004556 -0.000103 -0.007973 0.004120 15 H -0.001162 0.004545 -0.000776 -0.000104 0.005108 -0.000080 16 N 0.240348 -0.028889 -0.028914 -0.028208 0.228297 -0.029510 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002337 -0.000700 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000175 -0.000026 7 8 9 10 11 12 1 C 0.003525 -0.003233 -0.042082 0.003519 -0.002973 -0.003226 2 H -0.000180 0.000023 -0.003440 0.000012 0.003296 -0.000391 3 H 0.000013 -0.000395 0.004010 -0.000179 0.000014 0.000021 4 H 0.000018 0.003165 -0.003003 0.000018 -0.000422 0.003149 5 C 0.390784 0.390352 -0.046357 -0.002402 0.003830 -0.003521 6 H -0.021451 -0.024489 0.003832 0.000030 -0.000202 0.000046 7 H 0.467747 -0.021771 -0.002389 0.002620 0.000031 -0.000411 8 H -0.021771 0.505839 -0.003534 -0.000405 0.000044 0.003258 9 C -0.002389 -0.003534 4.939477 0.390756 0.387626 0.390350 10 H 0.002620 -0.000405 0.390756 0.467656 -0.021459 -0.021779 11 H 0.000031 0.000044 0.387626 -0.021459 0.510597 -0.024489 12 H -0.000411 0.003258 0.390350 -0.021779 -0.024489 0.505773 13 C -0.005742 0.003908 -0.038970 -0.005767 -0.002212 0.003902 14 H -0.000190 -0.000082 0.005101 0.000275 -0.000080 -0.000136 15 H 0.000272 -0.000135 -0.007931 -0.000192 0.004098 -0.000082 16 N -0.027541 -0.029405 0.228463 -0.027509 -0.029497 -0.029380 17 O 0.010253 0.000196 -0.002426 0.010283 -0.000689 0.000194 18 H -0.000242 0.000000 0.000177 -0.000243 -0.000026 0.000000 13 14 15 16 17 18 1 C -0.041687 -0.001183 -0.001162 0.240348 0.002134 -0.000130 2 H -0.003419 -0.000775 0.004545 -0.028889 0.000007 -0.000003 3 H -0.003438 0.004556 -0.000776 -0.028914 0.000007 -0.000003 4 H 0.003578 -0.000103 -0.000104 -0.028208 -0.000078 0.000004 5 C -0.038964 -0.007973 0.005108 0.228297 -0.002337 0.000175 6 H -0.002226 0.004120 -0.000080 -0.029510 -0.000700 -0.000026 7 H -0.005742 -0.000190 0.000272 -0.027541 0.010253 -0.000242 8 H 0.003908 -0.000082 -0.000135 -0.029405 0.000196 0.000000 9 C -0.038970 0.005101 -0.007931 0.228463 -0.002426 0.000177 10 H -0.005767 0.000275 -0.000192 -0.027509 0.010283 -0.000243 11 H -0.002212 -0.000080 0.004098 -0.029497 -0.000689 -0.000026 12 H 0.003902 -0.000136 -0.000082 -0.029380 0.000194 0.000000 13 C 4.703130 0.385462 0.385543 0.221610 0.251794 -0.019182 14 H 0.385462 0.577949 -0.046726 -0.036436 -0.035957 -0.002133 15 H 0.385543 -0.046726 0.577835 -0.036561 -0.035997 -0.002064 16 N 0.221610 -0.036436 -0.036561 6.878214 -0.060064 0.004694 17 O 0.251794 -0.035957 -0.035997 -0.060064 8.082816 0.299668 18 H -0.019182 -0.002133 -0.002064 0.004694 0.299668 0.356679 Mulliken atomic charges: 1 1 C -0.198834 2 H 0.179991 3 H 0.179901 4 H 0.184995 5 C -0.199372 6 H 0.172422 7 H 0.204654 8 H 0.176663 9 C -0.199659 10 H 0.204764 11 H 0.172514 12 H 0.176723 13 C 0.202680 14 H 0.154307 15 H 0.154409 16 N -0.409712 17 O -0.519102 18 H 0.362656 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346053 5 C 0.354367 9 C 0.354342 13 C 0.511397 16 N -0.409712 17 O -0.156446 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 2438.1411 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3514 Y= -14.1001 Z= -1.0440 Tot= 14.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8915 YY= 10.6361 ZZ= -24.5513 XY= -6.5123 XZ= -2.5986 YZ= 0.0777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2893 YY= 25.2384 ZZ= -9.9491 XY= -6.5123 XZ= -2.5986 YZ= 0.0777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6371 YYY= 169.2413 ZZZ= 6.6700 XYY= 8.3334 XXY= 95.0387 XXZ= 10.5076 XZZ= -0.6791 YZZ= 88.2827 YYZ= 21.1682 XYZ= 5.9448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.3790 YYYY= -1653.2957 ZZZZ= -224.7293 XXXY= 100.2275 XXXZ= 12.7501 YYYX= 37.3125 YYYZ= -168.6767 ZZZX= -18.0884 ZZZY= -50.1871 XXYY= -367.1740 XXZZ= -88.1145 YYZZ= -397.4997 XXYZ= -34.1097 YYXZ= -8.1888 ZZXY= 13.6153 N-N= 2.860265453998D+02 E-N=-1.234265764216D+03 KE= 2.866393192618D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 19-Oct-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\N(CH3) 3(CH2OH) opt\\1,1\C,0.831814975,-2.4534168384,1.2090264075\H,1.9222475 918,-2.4605335759,1.2006723209\H,0.4611700621,-1.4278430991,1.19975620 42\H,0.4656401882,-2.9707365845,2.0955886979\C,-1.189615286,-3.1723038 947,-0.0128177449\H,-1.5368296602,-2.1388660091,0.0130792529\H,-1.5357 035046,-3.6631883501,-0.9196105894\H,-1.5339770864,-3.7055323644,0.873 0293719\C,0.8277020158,-4.5993609904,-0.0131752683\H,0.4826521398,-5.0 88262653,-0.9214788217\H,1.9177035293,-4.5831733487,0.0156277691\H,0.4 372253375,-5.103162897,0.870797511\C,0.834853611,-2.4490616244,-1.2467 613728\H,0.4631584629,-1.4186412308,-1.1773486903\H,1.9302810375,-2.45 51330959,-1.1778471782\N,0.3226457646,-3.173917472,-0.0116956711\O,0.3 399271191,-3.1488664638,-2.3367726156\H,0.6276897627,-2.7361252877,-3. 1631175234\\Version=EM64L-G09RevC.01\HF=-289.3932077\RMSD=6.167e-09\RM SF=5.160e-06\Dipole=0.2986195,0.4257655,0.3395726\Quadrupole=-11.36722 94,18.764116,-7.3968866,-4.8417051,-1.9319772,0.0577889\PG=C01 [X(C4H1 2N1O1)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 15 minutes 19.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:34:50 2012.