Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73541/Gau-25518.inp -scrdir=/home/scan-user-1/run/73541/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25519. 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 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3931338.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(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; ------------------------- Ammonium EDG Optimisation ------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14025 1.34687 1.2574 H 0.92975 1.34684 1.25741 H -0.49689 2.35569 1.2574 H -0.49694 0.84248 2.13106 C -0.14028 -0.83102 0. H -0.49695 -1.33541 0.87365 H -0.49695 -1.33542 -0.87365 H 0.92972 -0.83103 0. C -2.19359 0.62093 0. H -2.55025 1.62974 0. H -2.55027 0.11654 -0.87365 H -2.55027 0.11653 0.87365 C -0.14025 1.34687 -1.2574 H 0.92975 1.34703 -1.25731 H -0.49707 2.35562 -1.2575 N -0.65359 0.62092 0. O -0.61671 0.67262 -2.42499 H -0.29838 1.12586 -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) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4713 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) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9998 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,16,13) 179.9999 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -60.0001 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.9999 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 59.9999 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.9999 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0001 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9999 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 59.9889 estimate D2E/DX2 ! ! D29 D(14,13,16,5) -60.0111 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 179.9889 estimate D2E/DX2 ! ! D31 D(15,13,16,1) -60.0111 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 179.9889 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 59.9889 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 179.9889 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 59.9889 estimate D2E/DX2 ! ! D36 D(17,13,16,9) -60.0111 estimate D2E/DX2 ! ! D37 D(14,13,17,18) -60.1116 estimate D2E/DX2 ! ! D38 D(15,13,17,18) 59.8884 estimate D2E/DX2 ! ! D39 D(16,13,17,18) 179.8884 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 -0.140253 1.346871 1.257405 2 1 0 0.929747 1.346841 1.257414 3 1 0 -0.496891 2.355687 1.257395 4 1 0 -0.496941 0.842484 2.131056 5 6 0 -0.140279 -0.831017 0.000000 6 1 0 -0.496950 -1.335415 0.873653 7 1 0 -0.496954 -1.335416 -0.873650 8 1 0 0.929721 -0.831030 -0.000002 9 6 0 -2.193595 0.620934 0.000000 10 1 0 -2.550249 1.629744 0.000002 11 1 0 -2.550267 0.116537 -0.873652 12 1 0 -2.550268 0.116534 0.873650 13 6 0 -0.140253 1.346871 -1.257405 14 1 0 0.929747 1.347027 -1.257307 15 1 0 -0.497066 2.355625 -1.257503 16 7 0 -0.653595 0.620915 0.000000 17 8 0 -0.616715 0.672617 -2.424995 18 1 0 -0.298376 1.125856 -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 2.732968 3.444314 2.732986 0.000000 6 H 2.732976 3.062227 3.710996 2.514817 1.070000 7 H 3.444314 3.710986 4.262112 3.710998 1.070000 8 H 2.732979 2.514800 3.710989 3.062258 1.070000 9 C 2.514809 3.444314 2.732986 2.732969 2.514810 10 H 2.732977 3.710996 2.514818 3.062229 3.444314 11 H 3.444314 4.262112 3.710998 3.710987 2.732978 12 H 2.732978 3.710989 3.062257 2.514801 2.732977 13 C 2.514810 2.732987 2.732969 3.444315 2.514809 14 H 2.732888 2.514721 3.062094 3.710931 2.733067 15 H 2.733068 3.062393 2.514899 3.711055 3.444314 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 3.773818 4.050464 4.050565 4.560789 2.892837 18 H 4.474774 4.637559 4.636977 5.351364 3.762011 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 2.732979 2.732976 3.444314 0.000000 10 H 3.710993 3.710992 4.262112 1.070000 0.000000 11 H 3.062246 2.514809 3.710993 1.070000 1.747303 12 H 2.514810 3.062240 3.710993 1.070000 1.747303 13 C 3.444314 2.732978 2.732976 2.514809 2.732978 14 H 3.711058 3.062380 2.514906 3.444314 3.710947 15 H 4.262112 3.710947 3.711038 2.732888 2.514713 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 O 3.863626 2.540317 3.245459 2.893064 3.245806 18 H 4.771397 3.398773 3.954237 3.761008 3.952623 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732976 3.444314 0.000000 14 H 3.711038 4.262112 1.070000 0.000000 15 H 3.062106 3.710927 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 O 2.540574 3.863796 1.430000 2.051796 2.051796 18 H 3.397661 4.770605 1.970533 2.316622 2.315292 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 2.5857893 2.5828416 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 281.5055346869 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) = -289.383992085 A.U. after 12 cycles Convg = 0.7605D-08 -V/T = 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.33149 -14.64706 -10.46511 -10.41113 -10.40141 Alpha occ. eigenvalues -- -10.40140 -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 -0.60667 -0.59314 -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 -0.06110 Alpha virt. eigenvalues -- -0.05008 -0.02561 -0.02364 -0.01295 -0.00340 Alpha virt. eigenvalues -- -0.00127 0.00270 0.01398 0.02524 0.04432 Alpha virt. eigenvalues -- 0.05313 0.05392 0.28683 0.28890 0.29294 Alpha virt. eigenvalues -- 0.31551 0.31581 0.36510 0.43622 0.43748 Alpha virt. eigenvalues -- 0.47380 0.51788 0.55327 0.55722 0.59091 Alpha virt. eigenvalues -- 0.62618 0.63402 0.64691 0.67521 0.68107 Alpha virt. eigenvalues -- 0.69594 0.70718 0.71893 0.73461 0.74328 Alpha virt. eigenvalues -- 0.74849 0.75641 0.76541 0.79395 0.79996 Alpha virt. eigenvalues -- 0.84976 0.89119 1.00378 1.05658 1.11721 Alpha virt. eigenvalues -- 1.12914 1.25222 1.25485 1.26947 1.29304 Alpha virt. eigenvalues -- 1.29894 1.41816 1.44023 1.52717 1.58825 Alpha virt. eigenvalues -- 1.59203 1.61004 1.61678 1.63856 1.65179 Alpha virt. eigenvalues -- 1.65226 1.68046 1.77730 1.78219 1.84205 Alpha virt. eigenvalues -- 1.84649 1.85596 1.88288 1.89765 1.90055 Alpha virt. eigenvalues -- 1.91459 1.94697 1.95105 1.96422 1.96971 Alpha virt. eigenvalues -- 1.97005 2.11830 2.13794 2.16524 2.21129 Alpha virt. eigenvalues -- 2.23024 2.23886 2.35698 2.36343 2.40248 Alpha virt. eigenvalues -- 2.43455 2.44833 2.49773 2.49826 2.50968 Alpha virt. eigenvalues -- 2.52382 2.52855 2.57141 2.64539 2.69197 Alpha virt. eigenvalues -- 2.71241 2.72797 2.73160 2.75890 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83049 3.03150 3.09253 3.09952 Alpha virt. eigenvalues -- 3.13527 3.25702 3.26272 3.26327 3.27635 Alpha virt. eigenvalues -- 3.27645 3.29872 3.34266 3.36423 3.78907 Alpha virt. eigenvalues -- 3.94119 4.30183 4.33213 4.34229 4.34292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899916 0.391336 0.391334 0.394363 -0.038769 -0.002702 2 H 0.391336 0.497759 -0.025056 -0.023841 -0.002732 -0.000359 3 H 0.391334 -0.025056 0.497775 -0.023839 0.003565 0.000033 4 H 0.394363 -0.023841 -0.023839 0.487320 -0.002486 0.002648 5 C -0.038769 -0.002732 0.003565 -0.002486 4.917741 0.392266 6 H -0.002702 -0.000359 0.000033 0.002648 0.392266 0.502104 7 H 0.003107 0.000001 -0.000152 0.000019 0.392746 -0.023609 8 H -0.002435 0.002794 -0.000009 -0.000329 0.390384 -0.025701 9 C -0.038767 0.003566 -0.002733 -0.002488 -0.041984 -0.002688 10 H -0.002436 -0.000010 0.002794 -0.000328 0.003393 0.000026 11 H 0.003107 -0.000152 0.000001 0.000019 -0.002110 -0.000349 12 H -0.002699 0.000033 -0.000358 0.002647 -0.002686 0.002579 13 C -0.035678 -0.002374 -0.002373 0.002982 -0.035881 0.003412 14 H -0.000779 0.003465 -0.000610 -0.000079 -0.006389 -0.000054 15 H -0.000785 -0.000610 0.003463 -0.000079 0.004405 -0.000114 16 N 0.237713 -0.027036 -0.027031 -0.025332 0.228871 -0.027000 17 O 0.001505 -0.000009 -0.000009 -0.000049 -0.000068 0.000150 18 H -0.000100 -0.000002 -0.000002 0.000002 0.000084 -0.000001 7 8 9 10 11 12 1 C 0.003107 -0.002435 -0.038767 -0.002436 0.003107 -0.002699 2 H 0.000001 0.002794 0.003566 -0.000010 -0.000152 0.000033 3 H -0.000152 -0.000009 -0.002733 0.002794 0.000001 -0.000358 4 H 0.000019 -0.000329 -0.002488 -0.000328 0.000019 0.002647 5 C 0.392746 0.390384 -0.041984 0.003393 -0.002110 -0.002686 6 H -0.023609 -0.025701 -0.002688 0.000026 -0.000349 0.002579 7 H 0.466193 -0.022549 -0.002109 0.000033 0.002472 -0.000349 8 H -0.022549 0.504147 0.003393 -0.000172 0.000033 0.000026 9 C -0.002109 0.003393 4.917669 0.390381 0.392747 0.392270 10 H 0.000033 -0.000172 0.390381 0.504206 -0.022557 -0.025703 11 H 0.002472 0.000033 0.392747 -0.022557 0.466239 -0.023610 12 H -0.000349 0.000026 0.392270 -0.025703 -0.023610 0.502120 13 C -0.004474 -0.002002 -0.035855 -0.002006 -0.004464 0.003412 14 H -0.000147 0.003426 0.004406 -0.000074 0.000244 -0.000114 15 H 0.000244 -0.000073 -0.006390 0.003427 -0.000148 -0.000054 16 N -0.025398 -0.027076 0.228784 -0.027077 -0.025407 -0.026999 17 O 0.008388 -0.000637 -0.000057 -0.000637 0.008397 0.000151 18 H -0.000211 -0.000015 0.000084 -0.000015 -0.000212 -0.000001 13 14 15 16 17 18 1 C -0.035678 -0.000779 -0.000785 0.237713 0.001505 -0.000100 2 H -0.002374 0.003465 -0.000610 -0.027036 -0.000009 -0.000002 3 H -0.002373 -0.000610 0.003463 -0.027031 -0.000009 -0.000002 4 H 0.002982 -0.000079 -0.000079 -0.025332 -0.000049 0.000002 5 C -0.035881 -0.006389 0.004405 0.228871 -0.000068 0.000084 6 H 0.003412 -0.000054 -0.000114 -0.027000 0.000150 -0.000001 7 H -0.004474 -0.000147 0.000244 -0.025398 0.008388 -0.000211 8 H -0.002002 0.003426 -0.000073 -0.027076 -0.000637 -0.000015 9 C -0.035855 0.004406 -0.006390 0.228784 -0.000057 0.000084 10 H -0.002006 -0.000074 0.003427 -0.027077 -0.000637 -0.000015 11 H -0.004464 0.000244 -0.000148 -0.025407 0.008397 -0.000212 12 H 0.003412 -0.000114 -0.000054 -0.026999 0.000151 -0.000001 13 C 4.692662 0.389513 0.389480 0.224868 0.238615 -0.017357 14 H 0.389513 0.560751 -0.045121 -0.033443 -0.036244 -0.002111 15 H 0.389480 -0.045121 0.560758 -0.033375 -0.036200 -0.002151 16 N 0.224868 -0.033443 -0.033375 6.857478 -0.045888 0.003864 17 O 0.238615 -0.036244 -0.036200 -0.045888 8.096895 0.298418 18 H -0.017357 -0.002111 -0.002151 0.003864 0.298418 0.361953 Mulliken atomic charges: 1 1 C -0.197232 2 H 0.183227 3 H 0.183207 4 H 0.188849 5 C -0.200351 6 H 0.179359 7 H 0.205796 8 H 0.176797 9 C -0.200230 10 H 0.176755 11 H 0.205749 12 H 0.179336 13 C 0.197520 14 H 0.163361 15 H 0.163325 16 N -0.430517 17 O -0.532722 18 H 0.357770 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358052 5 C 0.361601 9 C 0.361610 13 C 0.524206 16 N -0.430517 17 O -0.174952 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 799.6860 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2951 Y= 4.1819 Z= -0.6240 Tot= 4.8109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.3314 YY= -26.4499 ZZ= -25.0329 XY= -1.5257 XZ= -2.1229 YZ= -3.9867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3933 YY= 0.4881 ZZ= 1.9052 XY= -1.5257 XZ= -2.1229 YZ= -3.9867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.8936 YYY= -55.6395 ZZZ= 10.4253 XYY= 19.5884 XXY= -18.8661 XXZ= 15.0463 XZZ= 25.2173 YZZ= -2.9513 YYZ= 6.1112 XYZ= -0.6164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1926 YYYY= -250.4675 ZZZZ= -247.8333 XXXY= 36.0791 XXXZ= -24.5258 YYYX= 35.1708 YYYZ= 18.1839 ZZZX= -29.7492 ZZZY= -26.1838 XXYY= -88.5486 XXZZ= -115.1679 YYZZ= -79.9981 XXYZ= 10.5489 YYXZ= -7.0216 ZZXY= 17.1356 N-N= 2.815055346869D+02 E-N=-1.225374720370D+03 KE= 2.866909635405D+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 -0.005787623 -0.008225426 -0.021453096 2 1 0.014647850 -0.001681992 -0.002375057 3 1 -0.006517678 0.013259410 -0.002386933 4 1 -0.006641531 -0.009384125 0.008928518 5 6 -0.007602837 0.017391292 -0.001858461 6 1 -0.006481678 -0.003030311 0.013155346 7 1 -0.005727765 -0.002539177 -0.012644361 8 1 0.014553160 0.003568676 0.000098757 9 6 0.018857892 -0.001352539 -0.001852249 10 1 -0.001431216 0.014917455 0.000101446 11 1 -0.000431840 -0.006258359 -0.012647724 12 1 -0.000620205 -0.007122711 0.013158615 13 6 -0.013568129 -0.019241616 -0.024741910 14 1 0.017742106 -0.002271689 0.009687804 15 1 -0.008100148 0.015980150 0.009698309 16 7 -0.002670139 -0.003727183 -0.002968483 17 8 -0.003549314 -0.005031899 0.033043587 18 1 0.003329096 0.004750042 -0.004944109 ------------------------------------------------------------------- Cartesian Forces: Max 0.033043587 RMS 0.010932492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022731051 RMS 0.008132692 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=-1.96146904D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06544707 RMS(Int)= 0.00175524 Iteration 2 RMS(Cart)= 0.00145267 RMS(Int)= 0.00114113 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00114113 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114113 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 -0.06033 -0.06033 2.84984 R5 2.02201 0.01433 0.00000 0.03657 0.03657 2.05858 R6 2.02201 0.01343 0.00000 0.03427 0.03427 2.05627 R7 2.02201 0.01455 0.00000 0.03712 0.03712 2.05913 R8 2.91018 -0.01626 0.00000 -0.05336 -0.05336 2.85682 R9 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R10 2.02201 0.01342 0.00000 0.03424 0.03424 2.05625 R11 2.02201 0.01431 0.00000 0.03650 0.03650 2.05851 R12 2.91018 -0.01637 0.00000 -0.05372 -0.05372 2.85646 R13 2.02201 0.01774 0.00000 0.04528 0.04528 2.06728 R14 2.02201 0.01776 0.00000 0.04532 0.04532 2.06733 R15 2.91018 -0.02270 0.00000 -0.07446 -0.07446 2.83572 R16 2.70231 -0.02273 0.00000 -0.05292 -0.05292 2.64938 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 0.01791 1.92854 A5 1.91063 -0.00261 0.00000 -0.01382 -0.01399 1.89665 A6 1.91063 -0.00501 0.00000 -0.02936 -0.02963 1.88100 A7 1.91063 0.00470 0.00000 0.02780 0.02751 1.93815 A8 1.91063 0.00385 0.00000 0.02080 0.02051 1.93114 A9 1.91063 -0.00449 0.00000 -0.02447 -0.02474 1.88589 A10 1.91063 0.00372 0.00000 0.01968 0.01938 1.93002 A11 1.91063 -0.00435 0.00000 -0.02393 -0.02420 1.88643 A12 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A13 1.91063 0.00377 0.00000 0.02001 0.01970 1.93033 A14 1.91063 0.00391 0.00000 0.02112 0.02082 1.93145 A15 1.91063 -0.00349 0.00000 -0.02027 -0.02056 1.89008 A16 1.91063 0.00476 0.00000 0.02817 0.02787 1.93851 A17 1.91063 -0.00440 0.00000 -0.02415 -0.02443 1.88620 A18 1.91063 -0.00456 0.00000 -0.02488 -0.02517 1.88547 A19 1.91063 0.00227 0.00000 0.03301 0.02852 1.93916 A20 1.91063 -0.00297 0.00000 -0.04223 -0.04126 1.86937 A21 1.91063 0.01307 0.00000 0.07501 0.07053 1.98117 A22 1.91063 -0.00301 0.00000 -0.04255 -0.04159 1.86904 A23 1.91063 0.01307 0.00000 0.07488 0.07038 1.98101 A24 1.91063 -0.02242 0.00000 -0.09812 -0.09827 1.81236 A25 1.91063 0.00097 0.00000 0.00967 0.00961 1.92025 A26 1.91063 0.00094 0.00000 0.00924 0.00917 1.91981 A27 1.91063 -0.00158 0.00000 -0.01395 -0.01392 1.89671 A28 1.91063 -0.00060 0.00000 0.00067 0.00059 1.91122 A29 1.91063 0.00014 0.00000 -0.00267 -0.00264 1.90800 A30 1.91063 0.00013 0.00000 -0.00296 -0.00293 1.90770 A31 1.91114 -0.00341 0.00000 -0.01900 -0.01900 1.89214 D1 1.04718 -0.00051 0.00000 -0.00982 -0.00980 1.03738 D2 3.14157 -0.00007 0.00000 0.00258 0.00268 -3.13893 D3 -1.04722 -0.00031 0.00000 -0.00393 -0.00387 -1.05109 D4 3.14157 0.00010 0.00000 -0.00186 -0.00197 3.13961 D5 -1.04722 0.00054 0.00000 0.01054 0.01052 -1.03670 D6 1.04718 0.00030 0.00000 0.00403 0.00397 1.05114 D7 -1.04722 -0.00022 0.00000 -0.00603 -0.00607 -1.05328 D8 1.04718 0.00022 0.00000 0.00638 0.00642 1.05360 D9 3.14157 -0.00002 0.00000 -0.00014 -0.00013 3.14144 D10 1.04719 0.00085 0.00000 0.01390 0.01390 1.06110 D11 -1.04720 -0.00053 0.00000 -0.00375 -0.00374 -1.05094 D12 3.14159 -0.00040 0.00000 0.00110 0.00109 -3.14050 D13 3.14159 0.00118 0.00000 0.01831 0.01831 -3.12329 D14 1.04720 -0.00019 0.00000 0.00066 0.00066 1.04786 D15 -1.04720 -0.00006 0.00000 0.00551 0.00550 -1.04170 D16 -1.04720 0.00098 0.00000 0.01558 0.01559 -1.03161 D17 3.14159 -0.00040 0.00000 -0.00207 -0.00206 3.13953 D18 1.04720 -0.00027 0.00000 0.00278 0.00278 1.04997 D19 1.04720 -0.00099 0.00000 -0.01577 -0.01578 1.03142 D20 3.14159 0.00040 0.00000 0.00214 0.00213 -3.13946 D21 -1.04720 0.00029 0.00000 -0.00253 -0.00252 -1.04972 D22 3.14159 -0.00120 0.00000 -0.01847 -0.01847 3.12312 D23 -1.04720 0.00020 0.00000 -0.00055 -0.00056 -1.04775 D24 1.04720 0.00008 0.00000 -0.00522 -0.00521 1.04198 D25 -1.04720 -0.00086 0.00000 -0.01400 -0.01400 -1.06120 D26 1.04720 0.00054 0.00000 0.00392 0.00391 1.05111 D27 3.14159 0.00042 0.00000 -0.00075 -0.00075 3.14084 D28 1.04700 -0.00043 0.00000 -0.00557 -0.00628 1.04073 D29 -1.04739 -0.00074 0.00000 -0.00724 -0.00797 -1.05536 D30 3.14140 -0.00017 0.00000 -0.00461 -0.00529 3.13610 D31 -1.04739 0.00046 0.00000 0.00593 0.00664 -1.04075 D32 3.14140 0.00015 0.00000 0.00426 0.00495 -3.13683 D33 1.04700 0.00072 0.00000 0.00689 0.00762 1.05463 D34 3.14140 0.00002 0.00000 0.00036 0.00035 -3.14144 D35 1.04700 -0.00029 0.00000 -0.00131 -0.00134 1.04566 D36 -1.04739 0.00028 0.00000 0.00132 0.00133 -1.04606 D37 -1.04914 -0.00939 0.00000 -0.06612 -0.07094 -1.12009 D38 1.04525 0.00940 0.00000 0.06610 0.07092 1.11617 D39 3.13965 -0.00002 0.00000 -0.00025 -0.00025 3.13940 Item Value Threshold Converged? Maximum Force 0.022731 0.000450 NO RMS Force 0.008133 0.000300 NO Maximum Displacement 0.243806 0.001800 NO RMS Displacement 0.065590 0.001200 NO Predicted change in Energy=-1.067956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145620 1.339524 1.219829 2 1 0 0.944048 1.328870 1.208359 3 1 0 -0.519594 2.363093 1.207878 4 1 0 -0.523086 0.805850 2.090577 5 6 0 -0.144690 -0.797833 -0.026192 6 1 0 -0.526476 -1.300811 0.861472 7 1 0 -0.509674 -1.275289 -0.933307 8 1 0 0.944689 -0.775746 -0.016637 9 6 0 -2.160394 0.628057 -0.026248 10 1 0 -2.501998 1.662723 -0.016802 11 1 0 -2.488752 0.124740 -0.933361 12 1 0 -2.507085 0.100662 0.861599 13 6 0 -0.139802 1.347430 -1.224574 14 1 0 0.952863 1.330486 -1.174177 15 1 0 -0.520645 2.371735 -1.174014 16 7 0 -0.648905 0.627279 -0.010494 17 8 0 -0.661822 0.609068 -2.295978 18 1 0 -0.372494 1.021828 -3.120978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089781 0.000000 3 H 1.089814 1.792169 0.000000 4 H 1.088802 1.790067 1.790022 0.000000 5 C 2.474039 2.689300 3.413933 2.682479 0.000000 6 H 2.691624 3.032819 3.680250 2.439002 1.089354 7 H 3.406725 3.671741 4.221682 3.670857 1.088134 8 H 2.681789 2.435164 3.673673 3.015984 1.089645 9 C 2.473501 3.413643 2.688055 2.682039 2.469054 10 H 2.680714 3.672562 2.433163 3.015190 3.407539 11 H 3.406200 4.221494 3.670519 3.670416 2.677447 12 H 2.690655 3.679546 3.031274 2.438017 2.678876 13 C 2.444423 2.663502 2.663201 3.380894 2.457295 14 H 2.634011 2.382553 2.984727 3.621089 2.655605 15 H 2.633740 2.984727 2.381907 3.620712 3.391902 16 N 1.508072 2.124931 2.124665 2.112395 1.511762 17 O 3.627800 3.921391 3.920949 4.393158 2.720060 18 H 4.358327 4.535495 4.534273 5.218202 3.597328 6 7 8 9 10 6 H 0.000000 7 H 1.795039 0.000000 8 H 1.791953 1.790251 0.000000 9 C 2.679229 2.677753 3.407682 0.000000 10 H 3.668322 3.666231 4.222059 1.089640 0.000000 11 H 3.017309 2.424218 3.666030 1.088118 1.790431 12 H 2.426302 3.017380 3.667988 1.089317 1.792107 13 C 3.393270 2.664638 2.672660 2.456883 2.671720 14 H 3.640884 2.997849 2.403369 3.391684 3.658683 15 H 4.198908 3.654976 3.659694 2.654535 2.401582 16 N 2.119633 2.119136 2.123219 1.511572 2.122766 17 O 3.692621 2.330413 3.113516 2.719882 3.113050 18 H 4.612838 3.175133 3.821410 3.595692 3.818565 11 12 13 14 15 11 H 0.000000 12 H 1.795216 0.000000 13 C 2.664083 3.392724 0.000000 14 H 3.654659 4.198583 1.093959 0.000000 15 H 2.996722 3.639703 1.093983 1.804280 0.000000 16 N 2.118789 2.119128 1.500598 2.101029 2.100799 17 O 2.330016 3.692393 1.401994 2.094299 2.094213 18 H 3.173166 4.611502 1.938172 2.375264 2.373788 16 17 18 16 N 0.000000 17 O 2.285594 0.000000 18 H 3.147568 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): 4.6027327 2.7844546 2.7797405 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 287.3773328436 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) = -289.392220970 A.U. after 11 cycles Convg = 0.6587D-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 -0.001685849 -0.002394160 -0.002446646 2 1 0.000366530 0.000344133 0.001177668 3 1 0.000198453 0.000468395 0.001146004 4 1 0.000801347 0.001128825 0.001635033 5 6 -0.001487700 0.000181495 0.000602057 6 1 0.000648619 -0.000692447 0.000192936 7 1 0.001092952 -0.000647315 0.000994542 8 1 0.000479633 -0.001018836 0.000359012 9 6 0.000599669 -0.001380764 0.000599567 10 1 -0.001139827 0.000115188 0.000362232 11 1 -0.000971258 0.000799057 0.001000748 12 1 -0.000873997 0.000389295 0.000214322 13 6 -0.006426108 -0.009082684 -0.008650066 14 1 0.001739983 0.001426945 -0.000437058 15 1 0.000758652 0.002101499 -0.000421057 16 7 -0.000061840 -0.000156149 0.007415403 17 8 0.007072667 0.009982064 -0.000626558 18 1 -0.001111925 -0.001564541 -0.003118140 ------------------------------------------------------------------- Cartesian Forces: Max 0.009982064 RMS 0.002934593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014862317 RMS 0.002608294 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= 7.71D-01 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4554D-01 Trust test= 7.71D-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 --- 0.38452 0.40541 0.55363 RFO step: Lambda=-1.55821864D-03 EMin= 2.29999835D-03 Quartic linear search produced a step of -0.15114. Iteration 1 RMS(Cart)= 0.03167669 RMS(Int)= 0.00044637 Iteration 2 RMS(Cart)= 0.00051405 RMS(Int)= 0.00018633 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018633 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 2.06380 R2 2.05945 0.00036 -0.00566 0.01009 0.00443 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 2.84642 R5 2.05858 0.00025 -0.00553 0.00964 0.00411 2.06269 R6 2.05627 -0.00091 -0.00518 0.00643 0.00125 2.05753 R7 2.05913 0.00046 -0.00561 0.01024 0.00463 2.06376 R8 2.85682 0.00227 0.00807 -0.00676 0.00131 2.85813 R9 2.05912 0.00047 -0.00561 0.01027 0.00467 2.06379 R10 2.05625 -0.00091 -0.00517 0.00642 0.00124 2.05749 R11 2.05851 0.00026 -0.00552 0.00965 0.00413 2.06264 R12 2.85646 0.00236 0.00812 -0.00659 0.00153 2.85799 R13 2.06728 0.00170 -0.00684 0.01507 0.00823 2.07551 R14 2.06733 0.00168 -0.00685 0.01505 0.00820 2.07553 R15 2.83572 0.01279 0.01125 0.01901 0.03026 2.86598 R16 2.64938 -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 0.00183 0.00396 1.90060 A6 1.88100 0.00262 0.00448 0.00563 0.01013 1.89112 A7 1.93815 -0.00092 -0.00416 0.00432 0.00019 1.93834 A8 1.93114 -0.00118 -0.00310 -0.00341 -0.00647 1.92467 A9 1.88589 0.00071 0.00374 -0.00340 0.00037 1.88626 A10 1.93002 -0.00116 -0.00293 -0.00012 -0.00302 1.92699 A11 1.88643 0.00171 0.00366 0.00364 0.00733 1.89376 A12 1.89046 0.00101 0.00305 -0.00106 0.00203 1.89249 A13 1.93033 -0.00116 -0.00298 -0.00001 -0.00296 1.92738 A14 1.93145 -0.00120 -0.00315 -0.00348 -0.00658 1.92487 A15 1.89008 0.00102 0.00311 -0.00111 0.00204 1.89211 A16 1.93851 -0.00091 -0.00421 0.00446 0.00028 1.93879 A17 1.88620 0.00171 0.00369 0.00362 0.00734 1.89354 A18 1.88547 0.00071 0.00380 -0.00352 0.00032 1.88578 A19 1.93916 0.00014 -0.00431 -0.01425 -0.01817 1.92099 A20 1.86937 -0.00279 0.00624 -0.01862 -0.01277 1.85660 A21 1.98117 -0.00416 -0.01066 0.00728 -0.00278 1.97838 A22 1.86904 -0.00281 0.00629 -0.01884 -0.01294 1.85610 A23 1.98101 -0.00414 -0.01064 0.00738 -0.00265 1.97836 A24 1.81236 0.01486 0.01485 0.03694 0.05168 1.86403 A25 1.92025 -0.00061 -0.00145 -0.00929 -0.01072 1.90953 A26 1.91981 -0.00062 -0.00139 -0.00949 -0.01085 1.90896 A27 1.89671 -0.00049 0.00210 -0.00936 -0.00717 1.88955 A28 1.91122 -0.00007 -0.00009 0.00246 0.00213 1.91335 A29 1.90800 0.00090 0.00040 0.01292 0.01321 1.92121 A30 1.90770 0.00092 0.00044 0.01299 0.01332 1.92102 A31 1.89214 0.00596 0.00287 0.02620 0.02907 1.92121 D1 1.03738 0.00044 0.00148 0.00286 0.00434 1.04172 D2 -3.13893 -0.00044 -0.00041 -0.00610 -0.00651 3.13774 D3 -1.05109 0.00001 0.00058 -0.00163 -0.00105 -1.05214 D4 3.13961 0.00042 0.00030 0.00508 0.00538 -3.13820 D5 -1.03670 -0.00046 -0.00159 -0.00389 -0.00547 -1.04217 D6 1.05114 -0.00001 -0.00060 0.00058 -0.00001 1.05113 D7 -1.05328 0.00043 0.00092 0.00393 0.00485 -1.04843 D8 1.05360 -0.00045 -0.00097 -0.00503 -0.00600 1.04759 D9 3.14144 0.00000 0.00002 -0.00056 -0.00054 3.14090 D10 1.06110 -0.00047 -0.00210 0.01161 0.00952 1.07061 D11 -1.05094 0.00074 0.00057 0.02766 0.02822 -1.02272 D12 -3.14050 -0.00088 -0.00017 0.00245 0.00226 -3.13824 D13 -3.12329 -0.00019 -0.00277 0.01691 0.01415 -3.10913 D14 1.04786 0.00102 -0.00010 0.03296 0.03286 1.08072 D15 -1.04170 -0.00061 -0.00083 0.00775 0.00690 -1.03480 D16 -1.03161 -0.00003 -0.00236 0.01823 0.01589 -1.01572 D17 3.13953 0.00118 0.00031 0.03428 0.03460 -3.10905 D18 1.04997 -0.00045 -0.00042 0.00907 0.00864 1.05861 D19 1.03142 0.00003 0.00238 -0.01675 -0.01438 1.01704 D20 -3.13946 -0.00117 -0.00032 -0.03268 -0.03301 3.11072 D21 -1.04972 0.00044 0.00038 -0.00751 -0.00711 -1.05683 D22 3.12312 0.00019 0.00279 -0.01533 -0.01256 3.11057 D23 -1.04775 -0.00100 0.00008 -0.03126 -0.03118 -1.07894 D24 1.04198 0.00061 0.00079 -0.00609 -0.00529 1.03669 D25 -1.06120 0.00048 0.00212 -0.00995 -0.00784 -1.06904 D26 1.05111 -0.00072 -0.00059 -0.02588 -0.02647 1.02464 D27 3.14084 0.00089 0.00011 -0.00071 -0.00058 3.14027 D28 1.04073 -0.00139 0.00095 -0.01859 -0.01745 1.02328 D29 -1.05536 -0.00089 0.00120 -0.00935 -0.00789 -1.06325 D30 3.13610 -0.00189 0.00080 -0.02803 -0.02710 3.10901 D31 -1.04075 0.00139 -0.00100 0.01775 0.01655 -1.02420 D32 -3.13683 0.00189 -0.00075 0.02699 0.02611 -3.11073 D33 1.05463 0.00088 -0.00115 0.00831 0.00690 1.06153 D34 -3.14144 0.00000 -0.00005 -0.00042 -0.00047 3.14128 D35 1.04566 0.00050 0.00020 0.00882 0.00909 1.05475 D36 -1.04606 -0.00051 -0.00020 -0.00986 -0.01012 -1.05618 D37 -1.12009 0.00361 0.01072 0.00337 0.01495 -1.10514 D38 1.11617 -0.00361 -0.01072 -0.00361 -0.01519 1.10098 D39 3.13940 -0.00001 0.00004 -0.00024 -0.00020 3.13920 Item Value Threshold Converged? Maximum Force 0.014862 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.113667 0.001800 NO RMS Displacement 0.031480 0.001200 NO Predicted change in Energy=-1.085231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148030 1.335888 1.203369 2 1 0 0.943976 1.326506 1.190808 3 1 0 -0.520836 2.362359 1.189723 4 1 0 -0.517107 0.814900 2.088274 5 6 0 -0.151114 -0.809541 -0.008026 6 1 0 -0.541407 -1.301346 0.884854 7 1 0 -0.499619 -1.306107 -0.912152 8 1 0 0.940461 -0.788304 0.018166 9 6 0 -2.169378 0.618078 -0.007632 10 1 0 -2.512534 1.654578 0.017114 11 1 0 -2.521523 0.122608 -0.910923 12 1 0 -2.502369 0.087741 0.886368 13 6 0 -0.143763 1.342019 -1.246253 14 1 0 0.952235 1.333870 -1.175425 15 1 0 -0.518290 2.372079 -1.175395 16 7 0 -0.657031 0.615756 -0.017755 17 8 0 -0.631390 0.651401 -2.356128 18 1 0 -0.331717 1.079180 -3.172035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092118 0.000000 3 H 1.092160 1.794064 0.000000 4 H 1.091193 1.789399 1.789424 0.000000 5 C 2.463809 2.683118 3.410608 2.677169 0.000000 6 H 2.685369 3.034070 3.676426 2.434607 1.091529 7 H 3.402819 3.665659 4.227998 3.674443 1.088796 8 H 2.664904 2.418166 3.665326 2.996685 1.092096 9 C 2.463254 3.410440 2.682138 2.676109 2.472142 10 H 2.664515 3.665057 2.417193 2.996079 3.413036 11 H 3.402315 4.228040 3.664962 3.673164 2.702399 12 H 2.683518 3.674848 3.031894 2.431996 2.670853 13 C 2.449634 2.668835 2.667819 3.396515 2.482432 14 H 2.620925 2.366258 2.970126 3.616632 2.678509 15 H 2.620935 2.971592 2.365139 3.616122 3.408852 16 N 1.506259 2.128148 2.127715 2.120046 1.512455 17 O 3.656799 3.939327 3.938611 4.448877 2.806885 18 H 4.386776 4.552248 4.550522 5.270206 3.689287 6 7 8 9 10 6 H 0.000000 7 H 1.797497 0.000000 8 H 1.791729 1.790933 0.000000 9 C 2.670395 2.703468 3.413162 0.000000 10 H 3.657294 3.698786 4.229758 1.092108 0.000000 11 H 3.028749 2.475747 3.698419 1.088775 1.791164 12 H 2.403110 3.031253 3.657090 1.091502 1.791838 13 C 3.418642 2.692736 2.704177 2.482214 2.702751 14 H 3.663343 3.024346 2.434835 3.408894 3.678263 15 H 4.211794 3.687641 3.679750 2.676990 2.431849 16 N 2.122111 2.125625 2.127125 1.512382 2.126795 17 O 3.784875 2.436036 3.190727 2.807481 3.190195 18 H 4.708421 3.290116 3.909388 3.688233 3.906113 11 12 13 14 15 11 H 0.000000 12 H 1.797731 0.000000 13 C 2.693167 3.418231 0.000000 14 H 3.688375 4.211664 1.098315 0.000000 15 H 3.023740 3.661370 1.098323 1.800089 0.000000 16 N 2.125388 2.121676 1.516611 2.108464 2.108091 17 O 2.437384 3.785770 1.395190 2.089903 2.089893 18 H 3.289819 4.708006 1.952703 2.387436 2.385994 16 17 18 16 N 0.000000 17 O 2.338785 0.000000 18 H 3.204696 0.968764 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): 4.5735345 2.7204865 2.7113520 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 285.6489029750 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) = -289.393038130 A.U. after 10 cycles Convg = 0.6324D-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 0.000494929 0.000703062 -0.000191616 2 1 -0.001141723 0.000364647 0.000697419 3 1 0.000723487 -0.000951466 0.000701378 4 1 0.000659957 0.000933840 -0.000485751 5 6 0.000042522 0.000214926 -0.000586101 6 1 0.000709656 -0.000054195 -0.001258763 7 1 0.000397801 0.000001610 0.000579516 8 1 -0.001120511 -0.000585079 -0.000074125 9 6 0.000177951 0.000106262 -0.000584292 10 1 -0.000188791 -0.001257741 -0.000074387 11 1 -0.000120646 0.000375264 0.000582534 12 1 -0.000297161 0.000643560 -0.001256102 13 6 -0.000541701 -0.000768613 -0.005647283 14 1 -0.000681798 0.000392724 0.000046552 15 1 0.000594892 -0.000513582 0.000032554 16 7 -0.000638548 -0.000958573 0.001341158 17 8 0.001314654 0.001888153 0.005164403 18 1 -0.000384970 -0.000534800 0.001012905 ------------------------------------------------------------------- Cartesian Forces: Max 0.005647283 RMS 0.001261183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005905725 RMS 0.001038342 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.17D-04 DEPred=-1.09D-03 R= 7.53D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8680D-01 Trust test= 7.53D-01 RLast= 1.29D-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 0.13410 0.14283 0.14462 Eigenvalues --- 0.15496 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16397 Eigenvalues --- 0.26572 0.27727 0.28519 0.28594 0.31280 Eigenvalues --- 0.36867 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37294 Eigenvalues --- 0.38448 0.45421 0.55871 RFO step: Lambda=-2.34414672D-04 EMin= 2.28902563D-03 Quartic linear search produced a step of -0.17150. Iteration 1 RMS(Cart)= 0.01079829 RMS(Int)= 0.00005583 Iteration 2 RMS(Cart)= 0.00006530 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 -0.00115 -0.00076 -0.00132 -0.00207 2.06173 R2 2.06388 -0.00115 -0.00076 -0.00131 -0.00207 2.06182 R3 2.06206 -0.00106 -0.00077 -0.00109 -0.00186 2.06019 R4 2.84642 0.00134 0.00059 0.00304 0.00363 2.85005 R5 2.06269 -0.00126 -0.00070 -0.00163 -0.00234 2.06035 R6 2.05753 -0.00061 -0.00021 -0.00109 -0.00131 2.05622 R7 2.06376 -0.00114 -0.00079 -0.00121 -0.00201 2.06176 R8 2.85813 0.00040 -0.00022 0.00180 0.00158 2.85970 R9 2.06379 -0.00113 -0.00080 -0.00120 -0.00200 2.06179 R10 2.05749 -0.00062 -0.00021 -0.00111 -0.00132 2.05616 R11 2.06264 -0.00125 -0.00071 -0.00161 -0.00232 2.06032 R12 2.85799 0.00042 -0.00026 0.00193 0.00167 2.85965 R13 2.07551 -0.00068 -0.00141 0.00083 -0.00059 2.07493 R14 2.07553 -0.00068 -0.00141 0.00081 -0.00060 2.07493 R15 2.86598 -0.00017 -0.00519 0.00906 0.00387 2.86985 R16 2.63653 -0.00591 0.00221 -0.01525 -0.01304 2.62349 R17 1.83070 -0.00121 -0.00064 -0.00067 -0.00130 1.82940 A1 1.92756 -0.00078 0.00054 -0.00462 -0.00410 1.92346 A2 1.92136 -0.00074 0.00125 -0.00618 -0.00494 1.91642 A3 1.90123 0.00085 -0.00072 0.00568 0.00495 1.90619 A4 1.92134 -0.00074 0.00123 -0.00616 -0.00493 1.91641 A5 1.90060 0.00085 -0.00068 0.00565 0.00496 1.90556 A6 1.89112 0.00061 -0.00174 0.00611 0.00437 1.89549 A7 1.93834 -0.00055 -0.00003 -0.00317 -0.00321 1.93513 A8 1.92467 -0.00061 0.00111 -0.00424 -0.00315 1.92153 A9 1.88626 0.00089 -0.00006 0.00507 0.00500 1.89126 A10 1.92699 -0.00050 0.00052 -0.00417 -0.00365 1.92334 A11 1.89376 0.00021 -0.00126 0.00297 0.00172 1.89548 A12 1.89249 0.00064 -0.00035 0.00406 0.00371 1.89620 A13 1.92738 -0.00050 0.00051 -0.00420 -0.00369 1.92369 A14 1.92487 -0.00062 0.00113 -0.00428 -0.00317 1.92170 A15 1.89211 0.00065 -0.00035 0.00413 0.00377 1.89588 A16 1.93879 -0.00055 -0.00005 -0.00315 -0.00320 1.93558 A17 1.89354 0.00019 -0.00126 0.00288 0.00162 1.89516 A18 1.88578 0.00091 -0.00005 0.00516 0.00510 1.89089 A19 1.92099 -0.00067 0.00312 -0.00527 -0.00211 1.91888 A20 1.85660 0.00126 0.00219 0.00064 0.00287 1.85947 A21 1.97838 0.00137 0.00048 0.00294 0.00344 1.98182 A22 1.85610 0.00127 0.00222 0.00060 0.00287 1.85897 A23 1.97836 0.00134 0.00045 0.00278 0.00325 1.98161 A24 1.86403 -0.00470 -0.00886 -0.00180 -0.01063 1.85340 A25 1.90953 0.00039 0.00184 0.00483 0.00666 1.91619 A26 1.90896 0.00040 0.00186 0.00482 0.00668 1.91564 A27 1.88955 0.00031 0.00123 0.00177 0.00302 1.89257 A28 1.91335 0.00002 -0.00037 -0.00129 -0.00169 1.91166 A29 1.92121 -0.00055 -0.00227 -0.00495 -0.00723 1.91397 A30 1.92102 -0.00056 -0.00228 -0.00501 -0.00731 1.91371 A31 1.92121 0.00002 -0.00499 0.00886 0.00388 1.92509 D1 1.04172 -0.00029 -0.00074 -0.00280 -0.00356 1.03816 D2 3.13774 0.00022 0.00112 0.00151 0.00263 3.14037 D3 -1.05214 -0.00004 0.00018 -0.00069 -0.00051 -1.05265 D4 -3.13820 -0.00021 -0.00092 -0.00163 -0.00255 -3.14075 D5 -1.04217 0.00029 0.00094 0.00269 0.00363 -1.03854 D6 1.05113 0.00003 0.00000 0.00049 0.00049 1.05163 D7 -1.04843 -0.00025 -0.00083 -0.00221 -0.00305 -1.05148 D8 1.04759 0.00025 0.00103 0.00210 0.00314 1.05073 D9 3.14090 0.00000 0.00009 -0.00009 0.00000 3.14090 D10 1.07061 0.00023 -0.00163 -0.00265 -0.00428 1.06634 D11 -1.02272 -0.00052 -0.00484 -0.01073 -0.01556 -1.03828 D12 -3.13824 0.00052 -0.00039 -0.00052 -0.00091 -3.13915 D13 -3.10913 0.00020 -0.00243 -0.00180 -0.00422 -3.11336 D14 1.08072 -0.00054 -0.00564 -0.00988 -0.01551 1.06521 D15 -1.03480 0.00049 -0.00118 0.00033 -0.00085 -1.03565 D16 -1.01572 0.00009 -0.00273 -0.00275 -0.00548 -1.02120 D17 -3.10905 -0.00065 -0.00593 -0.01083 -0.01676 -3.12582 D18 1.05861 0.00038 -0.00148 -0.00062 -0.00211 1.05650 D19 1.01704 -0.00008 0.00247 0.00217 0.00464 1.02168 D20 3.11072 0.00065 0.00566 0.01025 0.01592 3.12664 D21 -1.05683 -0.00037 0.00122 0.00008 0.00131 -1.05553 D22 3.11057 -0.00020 0.00215 0.00117 0.00332 3.11389 D23 -1.07894 0.00054 0.00535 0.00925 0.01460 -1.06434 D24 1.03669 -0.00049 0.00091 -0.00092 -0.00001 1.03668 D25 -1.06904 -0.00023 0.00135 0.00204 0.00338 -1.06567 D26 1.02464 0.00051 0.00454 0.01012 0.01465 1.03929 D27 3.14027 -0.00051 0.00010 -0.00006 0.00004 3.14031 D28 1.02328 0.00022 0.00299 -0.00145 0.00153 1.02481 D29 -1.06325 -0.00012 0.00135 -0.00549 -0.00414 -1.06739 D30 3.10901 0.00057 0.00465 0.00254 0.00717 3.11618 D31 -1.02420 -0.00022 -0.00284 0.00400 0.00117 -1.02302 D32 -3.11073 -0.00057 -0.00448 -0.00004 -0.00450 -3.11522 D33 1.06153 0.00012 -0.00118 0.00800 0.00682 1.06835 D34 3.14128 0.00001 0.00008 0.00138 0.00146 -3.14044 D35 1.05475 -0.00034 -0.00156 -0.00265 -0.00421 1.05055 D36 -1.05618 0.00035 0.00173 0.00538 0.00711 -1.04907 D37 -1.10514 -0.00070 -0.00256 0.00100 -0.00159 -1.10673 D38 1.10098 0.00069 0.00260 -0.00140 0.00123 1.10221 D39 3.13920 0.00000 0.00003 -0.00027 -0.00023 3.13896 Item Value Threshold Converged? Maximum Force 0.005906 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.034076 0.001800 NO RMS Displacement 0.010807 0.001200 NO Predicted change in Energy=-1.444842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146172 1.338874 1.210826 2 1 0 0.944805 1.331900 1.203832 3 1 0 -0.516534 2.365123 1.202358 4 1 0 -0.513155 0.821083 2.097262 5 6 0 -0.150004 -0.808198 -0.013986 6 1 0 -0.531644 -1.308590 0.876348 7 1 0 -0.503947 -1.300773 -0.917347 8 1 0 0.940769 -0.792051 0.003596 9 6 0 -2.168304 0.619238 -0.014213 10 1 0 -2.516173 1.653212 0.002363 11 1 0 -2.514346 0.120484 -0.917211 12 1 0 -2.512696 0.093621 0.876751 13 6 0 -0.142568 1.343138 -1.244694 14 1 0 0.953423 1.335410 -1.178669 15 1 0 -0.514553 2.374032 -1.177603 16 7 0 -0.655041 0.618329 -0.012480 17 8 0 -0.637329 0.645261 -2.338096 18 1 0 -0.345967 1.061575 -3.162086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091022 0.000000 3 H 1.091066 1.789711 0.000000 4 H 1.090208 1.784600 1.784635 0.000000 5 C 2.471861 2.694755 3.418158 2.691432 0.000000 6 H 2.696207 3.042916 3.688181 2.454889 1.090292 7 H 3.409525 3.678213 4.234631 3.686493 1.088103 8 H 2.679494 2.439621 3.678113 3.016543 1.091034 9 C 2.471359 3.418035 2.693789 2.690462 2.472066 10 H 2.678824 3.677654 2.438311 3.015480 3.414317 11 H 3.408997 4.234628 3.677258 3.685465 2.695993 12 H 2.694939 3.687089 3.041447 2.452960 2.681232 13 C 2.455526 2.679139 2.678128 3.402726 2.478496 14 H 2.630362 2.382519 2.981673 3.625893 2.677516 15 H 2.629039 2.981106 2.379979 3.624415 3.407856 16 N 1.508181 2.132629 2.132207 2.124206 1.513289 17 O 3.649271 3.939526 3.937935 4.440577 2.784154 18 H 4.386247 4.560746 4.558147 5.267497 3.666740 6 7 8 9 10 6 H 0.000000 7 H 1.793927 0.000000 8 H 1.787879 1.787216 0.000000 9 C 2.681095 2.696697 3.414438 0.000000 10 H 3.670759 3.690657 4.234355 1.091050 0.000000 11 H 3.031536 2.462046 3.690315 1.088075 1.787421 12 H 2.427089 3.032852 3.670590 1.090273 1.787985 13 C 3.417874 2.688497 2.700163 2.478249 2.699129 14 H 3.663231 3.023521 2.433928 3.407937 3.678849 15 H 4.216718 3.684024 3.679304 2.677250 2.432773 16 N 2.125620 2.127103 2.129798 1.513264 2.129558 17 O 3.763157 2.413165 3.168561 2.782983 3.166034 18 H 4.686268 3.262590 3.887565 3.664106 3.882469 11 12 13 14 15 11 H 0.000000 12 H 1.794163 0.000000 13 C 2.688393 3.417503 0.000000 14 H 3.683724 4.216725 1.098005 0.000000 15 H 3.024145 3.662405 1.098006 1.798246 0.000000 16 N 2.126829 2.125307 1.518660 2.112193 2.111810 17 O 2.411949 3.762518 1.388289 2.085921 2.085777 18 H 3.259905 4.684426 1.948599 2.386910 2.385191 16 17 18 16 N 0.000000 17 O 2.325839 0.000000 18 H 3.195624 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): 4.5684267 2.7336814 2.7235400 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 285.8944917420 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) = -289.393193133 A.U. after 10 cycles Convg = 0.6086D-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 -0.000069799 -0.000094273 -0.000290575 2 1 -0.000362748 -0.000079743 -0.000135706 3 1 0.000039523 -0.000371439 -0.000138799 4 1 0.000031997 0.000043328 -0.000316651 5 6 0.000117474 0.000138661 0.000116519 6 1 0.000048303 0.000133889 -0.000312820 7 1 0.000082158 0.000201160 0.000202971 8 1 -0.000353109 0.000031653 0.000067191 9 6 0.000065674 0.000154668 0.000118071 10 1 0.000154536 -0.000325729 0.000062520 11 1 0.000164075 0.000140294 0.000216347 12 1 0.000127888 0.000088461 -0.000305134 13 6 0.000083193 0.000161452 -0.001695807 14 1 -0.000321045 0.000190135 0.000325904 15 1 0.000278828 -0.000235619 0.000320479 16 7 -0.000197556 -0.000301047 0.001067915 17 8 0.000365476 0.000478189 0.000305622 18 1 -0.000254869 -0.000354040 0.000391955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695807 RMS 0.000353460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001076556 RMS 0.000238555 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=-1.44D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 5.23D-02 DXNew= 8.4853D-01 1.5701D-01 Trust test= 1.07D+00 RLast= 5.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04702 0.04845 0.04998 0.05618 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 0.16057 0.17407 Eigenvalues --- 0.24937 0.27655 0.28519 0.28832 0.33666 Eigenvalues --- 0.36894 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37674 0.43217 0.55416 RFO step: Lambda=-3.16648785D-05 EMin= 2.28566953D-03 Quartic linear search produced a step of 0.03548. Iteration 1 RMS(Cart)= 0.00814820 RMS(Int)= 0.00005492 Iteration 2 RMS(Cart)= 0.00005659 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 -0.00096 -0.00104 2.06078 R3 2.06019 -0.00029 -0.00007 -0.00075 -0.00081 2.05938 R4 2.85005 -0.00108 0.00013 -0.00390 -0.00377 2.84628 R5 2.06035 -0.00033 -0.00008 -0.00090 -0.00099 2.05937 R6 2.05622 -0.00029 -0.00005 -0.00082 -0.00087 2.05535 R7 2.06176 -0.00035 -0.00007 -0.00093 -0.00100 2.06075 R8 2.85970 -0.00051 0.00006 -0.00176 -0.00170 2.85800 R9 2.06179 -0.00035 -0.00007 -0.00093 -0.00100 2.06078 R10 2.05616 -0.00030 -0.00005 -0.00086 -0.00091 2.05526 R11 2.06032 -0.00033 -0.00008 -0.00091 -0.00099 2.05933 R12 2.85965 -0.00051 0.00006 -0.00174 -0.00168 2.85797 R13 2.07493 -0.00030 -0.00002 -0.00058 -0.00060 2.07432 R14 2.07493 -0.00030 -0.00002 -0.00058 -0.00060 2.07433 R15 2.86985 0.00045 0.00014 0.00293 0.00307 2.87292 R16 2.62349 -0.00065 -0.00046 -0.00278 -0.00324 2.62025 R17 1.82940 -0.00056 -0.00005 -0.00100 -0.00104 1.82835 A1 1.92346 0.00017 -0.00015 0.00074 0.00060 1.92406 A2 1.91642 0.00015 -0.00018 0.00053 0.00035 1.91677 A3 1.90619 -0.00017 0.00018 -0.00075 -0.00058 1.90561 A4 1.91641 0.00016 -0.00017 0.00054 0.00037 1.91678 A5 1.90556 -0.00018 0.00018 -0.00082 -0.00064 1.90492 A6 1.89549 -0.00014 0.00016 -0.00027 -0.00012 1.89538 A7 1.93513 0.00003 -0.00011 -0.00020 -0.00032 1.93482 A8 1.92153 0.00002 -0.00011 -0.00008 -0.00019 1.92133 A9 1.89126 0.00001 0.00018 0.00031 0.00049 1.89175 A10 1.92334 0.00007 -0.00013 0.00022 0.00009 1.92343 A11 1.89548 -0.00011 0.00006 -0.00043 -0.00037 1.89510 A12 1.89620 -0.00003 0.00013 0.00019 0.00033 1.89652 A13 1.92369 0.00007 -0.00013 0.00026 0.00013 1.92381 A14 1.92170 0.00004 -0.00011 -0.00004 -0.00016 1.92155 A15 1.89588 -0.00004 0.00013 0.00009 0.00022 1.89611 A16 1.93558 0.00003 -0.00011 -0.00013 -0.00024 1.93534 A17 1.89516 -0.00010 0.00006 -0.00034 -0.00028 1.89488 A18 1.89089 -0.00001 0.00018 0.00016 0.00034 1.89122 A19 1.91888 -0.00013 -0.00007 -0.00234 -0.00243 1.91645 A20 1.85947 -0.00007 0.00010 -0.00202 -0.00192 1.85755 A21 1.98182 0.00038 0.00012 0.00328 0.00340 1.98522 A22 1.85897 -0.00007 0.00010 -0.00189 -0.00179 1.85718 A23 1.98161 0.00039 0.00012 0.00350 0.00362 1.98522 A24 1.85340 -0.00057 -0.00038 -0.00121 -0.00158 1.85182 A25 1.91619 -0.00002 0.00024 -0.00021 0.00003 1.91622 A26 1.91564 -0.00003 0.00024 -0.00037 -0.00014 1.91550 A27 1.89257 0.00004 0.00011 0.00014 0.00025 1.89281 A28 1.91166 0.00005 -0.00006 0.00040 0.00034 1.91199 A29 1.91397 -0.00002 -0.00026 0.00000 -0.00026 1.91371 A30 1.91371 -0.00001 -0.00026 0.00004 -0.00022 1.91350 A31 1.92509 0.00031 0.00014 0.00323 0.00337 1.92846 D1 1.03816 -0.00001 -0.00013 -0.00001 -0.00014 1.03803 D2 3.14037 0.00002 0.00009 0.00011 0.00021 3.14058 D3 -1.05265 0.00000 -0.00002 0.00003 0.00001 -1.05263 D4 -3.14075 -0.00002 -0.00009 -0.00006 -0.00015 -3.14090 D5 -1.03854 0.00001 0.00013 0.00006 0.00019 -1.03835 D6 1.05163 0.00000 0.00002 -0.00002 0.00000 1.05162 D7 -1.05148 -0.00002 -0.00011 -0.00005 -0.00016 -1.05163 D8 1.05073 0.00001 0.00011 0.00008 0.00019 1.05092 D9 3.14090 0.00000 0.00000 -0.00001 -0.00001 3.14089 D10 1.06634 0.00004 -0.00015 0.01713 0.01698 1.08332 D11 -1.03828 0.00006 -0.00055 0.01747 0.01692 -1.02136 D12 -3.13915 0.00006 -0.00003 0.01717 0.01714 -3.12201 D13 -3.11336 0.00001 -0.00015 0.01681 0.01667 -3.09669 D14 1.06521 0.00004 -0.00055 0.01716 0.01661 1.08182 D15 -1.03565 0.00004 -0.00003 0.01686 0.01683 -1.01883 D16 -1.02120 0.00002 -0.00019 0.01694 0.01674 -1.00446 D17 -3.12582 0.00004 -0.00059 0.01728 0.01668 -3.10913 D18 1.05650 0.00004 -0.00007 0.01698 0.01690 1.07341 D19 1.02168 -0.00002 0.00016 -0.01522 -0.01505 1.00663 D20 3.12664 -0.00004 0.00056 -0.01546 -0.01489 3.11174 D21 -1.05553 -0.00004 0.00005 -0.01519 -0.01514 -1.07067 D22 3.11389 -0.00001 0.00012 -0.01505 -0.01493 3.09896 D23 -1.06434 -0.00003 0.00052 -0.01529 -0.01477 -1.07911 D24 1.03668 -0.00003 0.00000 -0.01502 -0.01502 1.02166 D25 -1.06567 -0.00004 0.00012 -0.01531 -0.01519 -1.08086 D26 1.03929 -0.00005 0.00052 -0.01555 -0.01503 1.02426 D27 3.14031 -0.00006 0.00000 -0.01528 -0.01528 3.12503 D28 1.02481 -0.00011 0.00005 -0.00502 -0.00497 1.01984 D29 -1.06739 -0.00010 -0.00015 -0.00485 -0.00500 -1.07238 D30 3.11618 -0.00013 0.00025 -0.00537 -0.00511 3.11107 D31 -1.02302 0.00011 0.00004 -0.00042 -0.00038 -1.02340 D32 -3.11522 0.00012 -0.00016 -0.00025 -0.00041 -3.11563 D33 1.06835 0.00009 0.00024 -0.00076 -0.00052 1.06783 D34 -3.14044 -0.00001 0.00005 -0.00288 -0.00283 3.13991 D35 1.05055 0.00000 -0.00015 -0.00271 -0.00286 1.04769 D36 -1.04907 -0.00003 0.00025 -0.00323 -0.00298 -1.05205 D37 -1.10673 -0.00024 -0.00006 -0.00152 -0.00158 -1.10831 D38 1.10221 0.00024 0.00004 0.00109 0.00114 1.10335 D39 3.13896 0.00000 -0.00001 -0.00008 -0.00009 3.13888 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.032396 0.001800 NO RMS Displacement 0.008147 0.001200 NO Predicted change in Energy=-1.600514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145290 1.339404 1.208406 2 1 0 0.945125 1.332005 1.199624 3 1 0 -0.515703 2.365040 1.198820 4 1 0 -0.511229 0.822588 2.095314 5 6 0 -0.150211 -0.806937 -0.012954 6 1 0 -0.544515 -1.311804 0.868654 7 1 0 -0.491060 -1.294685 -0.923388 8 1 0 0.939665 -0.791282 0.020560 9 6 0 -2.167329 0.620143 -0.011999 10 1 0 -2.514903 1.653310 0.019506 11 1 0 -2.514139 0.134306 -0.921147 12 1 0 -2.511047 0.082351 0.871284 13 6 0 -0.143454 1.342888 -1.247041 14 1 0 0.952050 1.338609 -1.178014 15 1 0 -0.516357 2.373061 -1.179143 16 7 0 -0.654957 0.618739 -0.012037 17 8 0 -0.636997 0.641113 -2.336314 18 1 0 -0.349083 1.052817 -3.163179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090475 0.000000 3 H 1.090517 1.789184 0.000000 4 H 1.089777 1.784021 1.784062 0.000000 5 C 2.469519 2.691688 3.415175 2.688955 0.000000 6 H 2.702538 3.052588 3.691750 2.461997 1.089770 7 H 3.406248 3.670056 4.230598 3.687249 1.087642 8 H 2.669817 2.428697 3.669981 3.002377 1.090504 9 C 2.468880 3.414989 2.690468 2.687828 2.470896 10 H 2.669660 3.669837 2.427785 3.002296 3.412570 11 H 3.405686 4.230681 3.669356 3.685704 2.701649 12 H 2.700119 3.689792 3.049483 2.458754 2.673248 13 C 2.455450 2.677927 2.676864 3.402543 2.478863 14 H 2.626625 2.377658 2.976105 3.622449 2.678753 15 H 2.628028 2.979641 2.377977 3.622990 3.406824 16 N 1.506187 2.130055 2.129585 2.122060 1.512390 17 O 3.646152 3.934882 3.934947 4.437124 2.780613 18 H 4.385706 4.559273 4.558149 5.266027 3.663625 6 7 8 9 10 6 H 0.000000 7 H 1.792921 0.000000 8 H 1.786895 1.786457 0.000000 9 C 2.672358 2.703160 3.412711 0.000000 10 H 3.659970 3.698062 4.232029 1.090520 0.000000 11 H 3.028868 2.476866 3.697605 1.087595 1.786673 12 H 2.410585 3.032725 3.659833 1.089749 1.787024 13 C 3.418245 2.679994 2.708254 2.478660 2.706339 14 H 3.667867 3.013576 2.444007 3.406804 3.681420 15 H 4.215743 3.676739 3.684067 2.675940 2.439054 16 N 2.124808 2.125703 2.128859 1.512373 2.128551 17 O 3.754231 2.401035 3.176865 2.782947 3.178201 18 H 4.678172 3.247704 3.898431 3.663763 3.896261 11 12 13 14 15 11 H 0.000000 12 H 1.793186 0.000000 13 C 2.680862 3.417857 0.000000 14 H 3.678422 4.215549 1.097685 0.000000 15 H 3.011597 3.664750 1.097690 1.796193 0.000000 16 N 2.125491 2.124391 1.520283 2.111916 2.111633 17 O 2.404831 3.756722 1.386574 2.086439 2.086442 18 H 3.249282 4.678972 1.948848 2.390711 2.389021 16 17 18 16 N 0.000000 17 O 2.324453 0.000000 18 H 3.195571 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): 4.5732216 2.7366163 2.7266065 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 286.0455659285 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) = -289.393206217 A.U. after 9 cycles Convg = 0.6343D-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 0.000010607 0.000022006 -0.000022640 2 1 0.000005275 0.000006313 0.000008630 3 1 0.000000561 0.000014894 0.000009306 4 1 -0.000021238 -0.000028021 0.000009256 5 6 0.000107335 0.000005658 -0.000050785 6 1 -0.000000297 0.000016199 0.000027410 7 1 -0.000079878 -0.000008750 -0.000010945 8 1 0.000012610 0.000045259 -0.000008923 9 6 -0.000004558 0.000107516 -0.000047536 10 1 0.000040047 0.000018429 -0.000003433 11 1 0.000019931 -0.000106096 -0.000025054 12 1 -0.000001126 -0.000004540 0.000014700 13 6 0.000148000 0.000164742 -0.000142069 14 1 -0.000041966 -0.000027715 0.000018515 15 1 -0.000020399 -0.000054136 0.000021334 16 7 -0.000129998 -0.000181084 0.000354285 17 8 -0.000024937 0.000015847 -0.000192200 18 1 -0.000019970 -0.000006519 0.000040149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354285 RMS 0.000080068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000263608 RMS 0.000047035 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= -1.31D-05 DEPred=-1.60D-05 R= 8.18D-01 SS= 1.41D+00 RLast= 6.92D-02 DXNew= 8.4853D-01 2.0770D-01 Trust test= 8.18D-01 RLast= 6.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00299 0.01295 Eigenvalues --- 0.04651 0.04824 0.04865 0.05627 0.05753 Eigenvalues --- 0.05848 0.05874 0.05877 0.05902 0.05908 Eigenvalues --- 0.06240 0.10008 0.13353 0.14296 0.14432 Eigenvalues --- 0.15183 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16205 0.17477 Eigenvalues --- 0.23487 0.27422 0.28519 0.28837 0.34295 Eigenvalues --- 0.36674 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37299 Eigenvalues --- 0.37555 0.44415 0.55269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.87545905D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84626 0.15374 Iteration 1 RMS(Cart)= 0.00360204 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06070 0.00001 0.00016 -0.00022 -0.00006 2.06064 R2 2.06078 0.00001 0.00016 -0.00020 -0.00004 2.06073 R3 2.05938 0.00003 0.00013 -0.00012 0.00000 2.05939 R4 2.84628 0.00001 0.00058 -0.00082 -0.00024 2.84604 R5 2.05937 0.00002 0.00015 -0.00019 -0.00004 2.05933 R6 2.05535 0.00004 0.00013 -0.00010 0.00004 2.05538 R7 2.06075 0.00001 0.00015 -0.00020 -0.00005 2.06070 R8 2.85800 -0.00004 0.00026 -0.00054 -0.00027 2.85773 R9 2.06078 0.00001 0.00015 -0.00021 -0.00006 2.06073 R10 2.05526 0.00006 0.00014 -0.00006 0.00008 2.05534 R11 2.05933 0.00001 0.00015 -0.00020 -0.00005 2.05928 R12 2.85797 -0.00005 0.00026 -0.00057 -0.00031 2.85766 R13 2.07432 -0.00004 0.00009 -0.00020 -0.00011 2.07421 R14 2.07433 -0.00004 0.00009 -0.00021 -0.00012 2.07421 R15 2.87292 0.00026 -0.00047 0.00144 0.00097 2.87389 R16 2.62025 0.00013 0.00050 -0.00067 -0.00017 2.62007 R17 1.82835 -0.00004 0.00016 -0.00031 -0.00015 1.82820 A1 1.92406 -0.00001 -0.00009 0.00009 0.00000 1.92405 A2 1.91677 0.00001 -0.00005 0.00004 -0.00001 1.91676 A3 1.90561 0.00002 0.00009 0.00002 0.00011 1.90572 A4 1.91678 0.00001 -0.00006 0.00005 -0.00001 1.91677 A5 1.90492 0.00002 0.00010 0.00003 0.00013 1.90505 A6 1.89538 -0.00004 0.00002 -0.00024 -0.00022 1.89515 A7 1.93482 0.00001 0.00005 -0.00012 -0.00007 1.93475 A8 1.92133 0.00003 0.00003 0.00008 0.00011 1.92145 A9 1.89175 -0.00003 -0.00008 -0.00005 -0.00012 1.89163 A10 1.92343 0.00006 -0.00001 0.00041 0.00040 1.92382 A11 1.89510 -0.00003 0.00006 -0.00026 -0.00020 1.89490 A12 1.89652 -0.00005 -0.00005 -0.00009 -0.00014 1.89639 A13 1.92381 0.00007 -0.00002 0.00047 0.00045 1.92426 A14 1.92155 0.00002 0.00002 0.00010 0.00012 1.92167 A15 1.89611 -0.00005 -0.00003 -0.00013 -0.00017 1.89594 A16 1.93534 0.00000 0.00004 -0.00020 -0.00017 1.93517 A17 1.89488 -0.00005 0.00004 -0.00035 -0.00031 1.89457 A18 1.89122 0.00001 -0.00005 0.00011 0.00006 1.89128 A19 1.91645 0.00004 0.00037 -0.00038 0.00000 1.91644 A20 1.85755 -0.00007 0.00029 -0.00066 -0.00037 1.85719 A21 1.98522 -0.00002 -0.00052 0.00103 0.00051 1.98573 A22 1.85718 -0.00008 0.00028 -0.00091 -0.00063 1.85654 A23 1.98522 -0.00005 -0.00056 0.00065 0.00009 1.98531 A24 1.85182 0.00018 0.00024 0.00004 0.00029 1.85210 A25 1.91622 -0.00001 0.00000 0.00022 0.00022 1.91644 A26 1.91550 0.00001 0.00002 0.00024 0.00026 1.91576 A27 1.89281 0.00001 -0.00004 0.00000 -0.00004 1.89277 A28 1.91199 0.00003 -0.00005 0.00036 0.00031 1.91231 A29 1.91371 0.00000 0.00004 -0.00028 -0.00024 1.91347 A30 1.91350 -0.00004 0.00003 -0.00056 -0.00052 1.91297 A31 1.92846 -0.00001 -0.00052 0.00072 0.00020 1.92867 D1 1.03803 -0.00002 0.00002 -0.00083 -0.00081 1.03721 D2 3.14058 0.00002 -0.00003 -0.00009 -0.00012 3.14046 D3 -1.05263 -0.00002 0.00000 -0.00063 -0.00063 -1.05326 D4 -3.14090 -0.00001 0.00002 -0.00069 -0.00067 -3.14157 D5 -1.03835 0.00003 -0.00003 0.00005 0.00002 -1.03833 D6 1.05162 -0.00001 0.00000 -0.00048 -0.00048 1.05114 D7 -1.05163 -0.00002 0.00002 -0.00076 -0.00073 -1.05237 D8 1.05092 0.00002 -0.00003 -0.00001 -0.00004 1.05088 D9 3.14089 -0.00001 0.00000 -0.00055 -0.00055 3.14034 D10 1.08332 -0.00001 -0.00261 -0.00333 -0.00594 1.07737 D11 -1.02136 -0.00003 -0.00260 -0.00400 -0.00660 -1.02796 D12 -3.12201 -0.00001 -0.00264 -0.00337 -0.00601 -3.12801 D13 -3.09669 -0.00002 -0.00256 -0.00365 -0.00621 -3.10291 D14 1.08182 -0.00005 -0.00255 -0.00432 -0.00688 1.07494 D15 -1.01883 -0.00002 -0.00259 -0.00369 -0.00628 -1.02510 D16 -1.00446 0.00000 -0.00257 -0.00336 -0.00593 -1.01039 D17 -3.10913 -0.00003 -0.00256 -0.00403 -0.00659 -3.11572 D18 1.07341 0.00000 -0.00260 -0.00340 -0.00599 1.06741 D19 1.00663 0.00001 0.00231 0.00364 0.00596 1.01258 D20 3.11174 0.00002 0.00229 0.00430 0.00659 3.11833 D21 -1.07067 0.00001 0.00233 0.00384 0.00616 -1.06450 D22 3.09896 0.00003 0.00230 0.00392 0.00622 3.10517 D23 -1.07911 0.00004 0.00227 0.00458 0.00685 -1.07226 D24 1.02166 0.00003 0.00231 0.00411 0.00642 1.02809 D25 -1.08086 0.00000 0.00234 0.00354 0.00587 -1.07499 D26 1.02426 0.00002 0.00231 0.00419 0.00650 1.03076 D27 3.12503 0.00001 0.00235 0.00373 0.00608 3.13111 D28 1.01984 -0.00001 0.00076 0.00267 0.00344 1.02328 D29 -1.07238 0.00000 0.00077 0.00257 0.00334 -1.06905 D30 3.11107 -0.00001 0.00079 0.00264 0.00343 3.11449 D31 -1.02340 0.00001 0.00006 0.00386 0.00392 -1.01948 D32 -3.11563 0.00002 0.00006 0.00376 0.00382 -3.11181 D33 1.06783 0.00001 0.00008 0.00383 0.00391 1.07174 D34 3.13991 0.00002 0.00044 0.00356 0.00399 -3.13928 D35 1.04769 0.00003 0.00044 0.00345 0.00389 1.05158 D36 -1.05205 0.00002 0.00046 0.00352 0.00398 -1.04807 D37 -1.10831 0.00000 0.00024 -0.00081 -0.00057 -1.10888 D38 1.10335 0.00000 -0.00017 0.00013 -0.00005 1.10330 D39 3.13888 -0.00002 0.00001 -0.00060 -0.00059 3.13829 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.015062 0.001800 NO RMS Displacement 0.003602 0.001200 NO Predicted change in Energy=-1.651733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146176 1.338981 1.208992 2 1 0 0.944214 1.331419 1.201321 3 1 0 -0.516414 2.364653 1.199074 4 1 0 -0.513086 0.822199 2.095521 5 6 0 -0.149647 -0.807113 -0.012742 6 1 0 -0.539299 -1.310476 0.871765 7 1 0 -0.495336 -1.296447 -0.920518 8 1 0 0.940353 -0.790884 0.015160 9 6 0 -2.167037 0.619621 -0.013289 10 1 0 -2.514481 1.652982 0.011536 11 1 0 -2.512548 0.127929 -0.919833 12 1 0 -2.511755 0.087167 0.872804 13 6 0 -0.142576 1.342874 -1.246731 14 1 0 0.952902 1.335583 -1.178458 15 1 0 -0.512711 2.373810 -1.176360 16 7 0 -0.654828 0.618255 -0.011681 17 8 0 -0.639339 0.644385 -2.336537 18 1 0 -0.351670 1.056728 -3.163075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090443 0.000000 3 H 1.090494 1.789137 0.000000 4 H 1.089780 1.783990 1.784038 0.000000 5 C 2.469488 2.691431 3.415131 2.689149 0.000000 6 H 2.699610 3.047790 3.689747 2.458978 1.089750 7 H 3.406202 3.671537 4.230457 3.685847 1.087661 8 H 2.672472 2.431288 3.671680 3.007062 1.090478 9 C 2.468872 3.414940 2.690635 2.687689 2.470917 10 H 2.672334 3.671725 2.430843 3.006456 3.412492 11 H 3.405622 4.230471 3.671138 3.684049 2.698225 12 H 2.697411 3.687792 3.045453 2.455604 2.676469 13 C 2.455729 2.678470 2.676892 3.402797 2.478956 14 H 2.628289 2.379799 2.978344 3.623758 2.676874 15 H 2.625857 2.977008 2.375455 3.621147 3.406479 16 N 1.506060 2.130003 2.129552 2.121788 1.512245 17 O 3.646430 3.936508 3.933825 4.437420 2.783284 18 H 4.385985 4.561000 4.556990 5.266298 3.665967 6 7 8 9 10 6 H 0.000000 7 H 1.792877 0.000000 8 H 1.786930 1.786698 0.000000 9 C 2.675468 2.699808 3.412653 0.000000 10 H 3.663800 3.693887 4.231829 1.090491 0.000000 11 H 3.028621 2.469411 3.693366 1.087640 1.786963 12 H 2.417435 3.032546 3.663820 1.089724 1.787056 13 C 3.418433 2.682698 2.705185 2.478491 2.702839 14 H 3.664930 3.015213 2.438594 3.406500 3.679616 15 H 4.215387 3.679204 3.680543 2.677071 2.436755 16 N 2.124577 2.125443 2.128613 1.512210 2.128264 17 O 3.758283 2.406797 3.175831 2.780639 3.169680 18 H 4.681751 3.253787 3.896687 3.661662 3.887341 11 12 13 14 15 11 H 0.000000 12 H 1.793101 0.000000 13 C 2.683229 3.417929 0.000000 14 H 3.678948 4.215456 1.097627 0.000000 15 H 3.018135 3.663877 1.097625 1.796090 0.000000 16 N 2.125155 2.124275 1.520797 2.112043 2.111551 17 O 2.404722 3.757167 1.386484 2.086655 2.086374 18 H 3.250260 4.679138 1.948839 2.391312 2.389074 16 17 18 16 N 0.000000 17 O 2.325055 0.000000 18 H 3.196161 0.967442 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): 4.5736632 2.7362752 2.7263514 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 286.0424417578 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) = -289.393207425 A.U. after 7 cycles Convg = 0.4669D-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 0.000010959 0.000008379 0.000006090 2 1 0.000034006 0.000009663 0.000000245 3 1 -0.000011544 0.000024667 0.000006222 4 1 -0.000003659 -0.000016015 0.000020219 5 6 0.000021127 0.000033074 -0.000027644 6 1 -0.000026222 -0.000027640 0.000025238 7 1 -0.000007609 -0.000023978 -0.000027866 8 1 0.000019963 0.000010878 0.000007693 9 6 -0.000012491 0.000011181 -0.000029652 10 1 -0.000002923 0.000015807 0.000000525 11 1 -0.000025815 -0.000000834 0.000001219 12 1 0.000003153 -0.000035738 0.000039585 13 6 0.000058307 0.000154701 0.000062182 14 1 -0.000004124 -0.000035541 -0.000020891 15 1 -0.000028782 -0.000007980 -0.000024669 16 7 -0.000035985 -0.000054049 0.000030649 17 8 -0.000008730 -0.000099445 -0.000052415 18 1 0.000020370 0.000032868 -0.000016731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154701 RMS 0.000035568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085581 RMS 0.000022548 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= -1.21D-06 DEPred=-1.65D-06 R= 7.31D-01 SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7254D-02 Trust test= 7.31D-01 RLast= 2.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00230 0.00230 0.00405 0.01294 Eigenvalues --- 0.04587 0.04856 0.04959 0.05738 0.05801 Eigenvalues --- 0.05842 0.05849 0.05878 0.05905 0.05940 Eigenvalues --- 0.06376 0.10001 0.13354 0.14349 0.14500 Eigenvalues --- 0.15380 0.15895 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16026 0.16318 0.17418 Eigenvalues --- 0.22816 0.27585 0.28547 0.28835 0.34531 Eigenvalues --- 0.36430 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.37353 Eigenvalues --- 0.37661 0.43751 0.55412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.13261500D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72224 0.23017 0.04759 Iteration 1 RMS(Cart)= 0.00164369 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06064 0.00004 0.00007 0.00000 0.00006 2.06070 R2 2.06073 0.00003 0.00006 -0.00001 0.00005 2.06078 R3 2.05939 0.00002 0.00004 0.00001 0.00005 2.05943 R4 2.84604 0.00005 0.00025 -0.00010 0.00014 2.84619 R5 2.05933 0.00004 0.00006 0.00003 0.00009 2.05942 R6 2.05538 0.00004 0.00003 0.00005 0.00008 2.05546 R7 2.06070 0.00002 0.00006 -0.00003 0.00003 2.06074 R8 2.85773 0.00001 0.00016 -0.00015 0.00001 2.85773 R9 2.06073 0.00002 0.00006 -0.00003 0.00003 2.06076 R10 2.05534 0.00001 0.00002 0.00001 0.00003 2.05537 R11 2.05928 0.00005 0.00006 0.00003 0.00009 2.05937 R12 2.85766 0.00004 0.00017 -0.00009 0.00008 2.85774 R13 2.07421 0.00000 0.00006 -0.00009 -0.00003 2.07418 R14 2.07421 0.00000 0.00006 -0.00009 -0.00003 2.07418 R15 2.87389 0.00008 -0.00042 0.00064 0.00023 2.87412 R16 2.62007 0.00009 0.00020 0.00002 0.00022 2.62029 R17 1.82820 0.00003 0.00009 -0.00006 0.00003 1.82823 A1 1.92405 -0.00001 -0.00003 0.00000 -0.00003 1.92403 A2 1.91676 0.00000 -0.00001 0.00002 0.00000 1.91676 A3 1.90572 0.00000 0.00000 0.00003 0.00003 1.90575 A4 1.91677 0.00000 -0.00001 0.00003 0.00001 1.91678 A5 1.90505 0.00001 -0.00001 0.00005 0.00004 1.90509 A6 1.89515 0.00000 0.00007 -0.00012 -0.00006 1.89510 A7 1.93475 -0.00001 0.00003 -0.00011 -0.00008 1.93467 A8 1.92145 0.00001 -0.00002 0.00009 0.00006 1.92151 A9 1.89163 0.00000 0.00001 -0.00005 -0.00004 1.89159 A10 1.92382 0.00000 -0.00011 0.00022 0.00010 1.92392 A11 1.89490 0.00001 0.00007 -0.00005 0.00002 1.89492 A12 1.89639 -0.00001 0.00002 -0.00009 -0.00007 1.89631 A13 1.92426 -0.00001 -0.00013 0.00019 0.00006 1.92431 A14 1.92167 0.00001 -0.00003 0.00008 0.00006 1.92172 A15 1.89594 -0.00001 0.00004 -0.00011 -0.00008 1.89586 A16 1.93517 -0.00001 0.00006 -0.00010 -0.00004 1.93513 A17 1.89457 0.00005 0.00010 0.00007 0.00017 1.89474 A18 1.89128 -0.00003 -0.00003 -0.00014 -0.00017 1.89111 A19 1.91644 0.00002 0.00012 0.00018 0.00029 1.91674 A20 1.85719 -0.00001 0.00019 -0.00029 -0.00010 1.85709 A21 1.98573 -0.00004 -0.00030 -0.00007 -0.00038 1.98536 A22 1.85654 0.00001 0.00026 -0.00011 0.00015 1.85669 A23 1.98531 -0.00001 -0.00020 0.00022 0.00002 1.98534 A24 1.85210 0.00003 0.00000 0.00003 0.00003 1.85213 A25 1.91644 0.00001 -0.00006 0.00008 0.00002 1.91646 A26 1.91576 -0.00001 -0.00007 0.00007 0.00000 1.91577 A27 1.89277 -0.00001 0.00000 -0.00009 -0.00010 1.89268 A28 1.91231 0.00000 -0.00010 0.00018 0.00007 1.91238 A29 1.91347 -0.00002 0.00008 -0.00022 -0.00014 1.91333 A30 1.91297 0.00003 0.00016 -0.00002 0.00014 1.91311 A31 1.92867 -0.00004 -0.00022 -0.00004 -0.00026 1.92841 D1 1.03721 0.00000 0.00023 0.00060 0.00083 1.03804 D2 3.14046 0.00000 0.00002 0.00091 0.00093 3.14139 D3 -1.05326 0.00002 0.00017 0.00088 0.00105 -1.05221 D4 -3.14157 0.00000 0.00019 0.00064 0.00084 -3.14073 D5 -1.03833 0.00000 -0.00002 0.00096 0.00094 -1.03738 D6 1.05114 0.00002 0.00013 0.00092 0.00106 1.05220 D7 -1.05237 0.00000 0.00021 0.00063 0.00084 -1.05153 D8 1.05088 0.00000 0.00000 0.00094 0.00095 1.05182 D9 3.14034 0.00002 0.00015 0.00091 0.00106 3.14140 D10 1.07737 0.00001 0.00084 -0.00007 0.00078 1.07815 D11 -1.02796 0.00002 0.00103 -0.00032 0.00071 -1.02725 D12 -3.12801 -0.00001 0.00085 -0.00027 0.00058 -3.12743 D13 -3.10291 0.00000 0.00093 -0.00026 0.00067 -3.10223 D14 1.07494 0.00001 0.00112 -0.00051 0.00061 1.07555 D15 -1.02510 -0.00001 0.00094 -0.00046 0.00048 -1.02462 D16 -1.01039 0.00001 0.00085 -0.00009 0.00076 -1.00962 D17 -3.11572 0.00002 0.00104 -0.00034 0.00070 -3.11502 D18 1.06741 -0.00001 0.00086 -0.00029 0.00057 1.06799 D19 1.01258 -0.00001 -0.00094 0.00124 0.00030 1.01289 D20 3.11833 0.00000 -0.00112 0.00150 0.00038 3.11871 D21 -1.06450 -0.00001 -0.00099 0.00132 0.00033 -1.06417 D22 3.10517 0.00000 -0.00102 0.00144 0.00043 3.10560 D23 -1.07226 0.00000 -0.00120 0.00170 0.00050 -1.07176 D24 1.02809 0.00000 -0.00107 0.00152 0.00045 1.02854 D25 -1.07499 0.00000 -0.00091 0.00129 0.00038 -1.07461 D26 1.03076 0.00000 -0.00109 0.00154 0.00045 1.03121 D27 3.13111 0.00000 -0.00096 0.00137 0.00041 3.13152 D28 1.02328 0.00001 -0.00072 -0.00248 -0.00320 1.02008 D29 -1.06905 0.00001 -0.00069 -0.00239 -0.00308 -1.07213 D30 3.11449 0.00001 -0.00071 -0.00246 -0.00317 3.11132 D31 -1.01948 -0.00002 -0.00107 -0.00249 -0.00356 -1.02304 D32 -3.11181 -0.00002 -0.00104 -0.00240 -0.00344 -3.11525 D33 1.07174 -0.00002 -0.00106 -0.00247 -0.00353 1.06821 D34 -3.13928 -0.00003 -0.00097 -0.00270 -0.00368 3.14023 D35 1.05158 -0.00003 -0.00094 -0.00262 -0.00356 1.04802 D36 -1.04807 -0.00003 -0.00096 -0.00268 -0.00365 -1.05171 D37 -1.10888 0.00000 0.00023 -0.00042 -0.00019 -1.10907 D38 1.10330 -0.00001 -0.00004 -0.00005 -0.00009 1.10321 D39 3.13829 0.00002 0.00017 -0.00004 0.00012 3.13841 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006030 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-3.121471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145747 1.338734 1.209019 2 1 0 0.944674 1.331764 1.200382 3 1 0 -0.516527 2.364247 1.200053 4 1 0 -0.511610 0.821202 2.095574 5 6 0 -0.150192 -0.807060 -0.013409 6 1 0 -0.540150 -1.310842 0.870780 7 1 0 -0.495853 -1.295904 -0.921512 8 1 0 0.939821 -0.790937 0.014727 9 6 0 -2.167399 0.620103 -0.012582 10 1 0 -2.514523 1.653588 0.012345 11 1 0 -2.513618 0.128351 -0.918842 12 1 0 -2.511674 0.087790 0.873827 13 6 0 -0.143052 1.343254 -1.246781 14 1 0 0.952335 1.338454 -1.177120 15 1 0 -0.515846 2.373321 -1.177992 16 7 0 -0.655151 0.618390 -0.011661 17 8 0 -0.636443 0.642376 -2.336730 18 1 0 -0.348479 1.054834 -3.163126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 H 1.090520 1.789170 0.000000 4 H 1.089806 1.784041 1.784088 0.000000 5 C 2.469571 2.691948 3.415242 2.688804 0.000000 6 H 2.700040 3.049050 3.689886 2.458972 1.089796 7 H 3.406325 3.671810 4.230623 3.685810 1.087704 8 H 2.672132 2.431391 3.671666 3.005922 1.090494 9 C 2.468971 3.415075 2.690334 2.688197 2.471016 10 H 2.672500 3.671654 2.430570 3.007386 3.412552 11 H 3.405823 4.230732 3.671147 3.684398 2.698256 12 H 2.697189 3.687879 3.044551 2.455772 2.676667 13 C 2.455805 2.678037 2.677482 3.402897 2.478932 14 H 2.626678 2.377523 2.976702 3.622321 2.678249 15 H 2.627768 2.979031 2.378063 3.622890 3.406579 16 N 1.506136 2.130114 2.129668 2.121834 1.512248 17 O 3.646647 3.935270 3.935487 4.437667 2.781209 18 H 4.386040 4.559510 4.558523 5.266415 3.664244 6 7 8 9 10 6 H 0.000000 7 H 1.792902 0.000000 8 H 1.787021 1.786810 0.000000 9 C 2.675223 2.700242 3.412711 0.000000 10 H 3.663728 3.694133 4.231808 1.090507 0.000000 11 H 3.027970 2.469795 3.693627 1.087656 1.787025 12 H 2.417248 3.033379 3.663746 1.089772 1.787144 13 C 3.418476 2.682428 2.705325 2.478745 2.702883 14 H 3.666084 3.017022 2.440279 3.406599 3.678754 15 H 4.215580 3.678232 3.681586 2.675739 2.435082 16 N 2.124586 2.125494 2.128575 1.512250 2.128256 17 O 3.756655 2.404067 3.173065 2.783162 3.172993 18 H 4.680338 3.251542 3.894270 3.663795 3.890227 11 12 13 14 15 11 H 0.000000 12 H 1.793129 0.000000 13 C 2.683862 3.418119 0.000000 14 H 3.680202 4.215436 1.097609 0.000000 15 H 3.016312 3.662915 1.097609 1.796248 0.000000 16 N 2.125327 2.124219 1.520918 2.112059 2.111756 17 O 2.407990 3.759220 1.386598 2.086489 2.086478 18 H 3.253153 4.680980 1.948786 2.390979 2.388969 16 17 18 16 N 0.000000 17 O 2.325268 0.000000 18 H 3.196288 0.967458 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): 4.5733181 2.7359807 2.7260489 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 286.0300293149 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) = -289.393207562 A.U. after 7 cycles Convg = 0.3535D-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 -0.000007672 0.000001145 0.000001293 2 1 0.000005365 -0.000000734 -0.000000528 3 1 -0.000006031 0.000011622 -0.000002882 4 1 -0.000003763 -0.000000958 0.000008694 5 6 0.000002609 -0.000001433 -0.000004839 6 1 -0.000004859 -0.000005665 0.000012681 7 1 0.000015831 -0.000003225 0.000007356 8 1 0.000007831 -0.000001334 -0.000000935 9 6 0.000026599 0.000005946 -0.000003286 10 1 -0.000008262 -0.000001360 0.000005826 11 1 -0.000004834 -0.000003022 -0.000013093 12 1 -0.000009364 -0.000019473 0.000005315 13 6 0.000051077 0.000033889 0.000028249 14 1 0.000001537 -0.000009680 -0.000007169 15 1 -0.000015036 -0.000004508 -0.000005709 16 7 -0.000009336 -0.000007258 -0.000018180 17 8 -0.000042628 -0.000016885 0.000002903 18 1 0.000000936 0.000022933 -0.000015697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051077 RMS 0.000014196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023804 RMS 0.000009463 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= -1.38D-07 DEPred=-3.12D-07 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00351 0.00537 0.01296 Eigenvalues --- 0.04548 0.04905 0.05003 0.05708 0.05762 Eigenvalues --- 0.05849 0.05877 0.05889 0.05909 0.06182 Eigenvalues --- 0.06236 0.09938 0.13354 0.14458 0.14646 Eigenvalues --- 0.15023 0.15850 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16197 0.16309 0.17474 Eigenvalues --- 0.22072 0.27665 0.28594 0.28626 0.33885 Eigenvalues --- 0.36038 0.37056 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37253 0.37349 Eigenvalues --- 0.37501 0.42263 0.55389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.04485475D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52213 0.35043 0.10730 0.02014 Iteration 1 RMS(Cart)= 0.00083932 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06070 0.00001 0.00000 0.00003 0.00002 2.06073 R2 2.06078 0.00001 0.00000 0.00003 0.00003 2.06081 R3 2.05943 0.00001 -0.00001 0.00003 0.00002 2.05946 R4 2.84619 0.00001 0.00004 0.00003 0.00006 2.84625 R5 2.05942 0.00002 -0.00002 0.00006 0.00004 2.05946 R6 2.05546 -0.00001 -0.00003 0.00003 0.00000 2.05547 R7 2.06074 0.00001 0.00001 0.00000 0.00002 2.06075 R8 2.85773 0.00002 0.00007 -0.00002 0.00005 2.85778 R9 2.06076 0.00000 0.00001 0.00000 0.00002 2.06078 R10 2.05537 0.00001 -0.00001 0.00003 0.00002 2.05540 R11 2.05937 0.00002 -0.00002 0.00006 0.00004 2.05941 R12 2.85774 0.00000 0.00004 -0.00001 0.00002 2.85776 R13 2.07418 0.00000 0.00004 -0.00005 0.00000 2.07418 R14 2.07418 0.00000 0.00004 -0.00005 -0.00001 2.07417 R15 2.87412 0.00001 -0.00029 0.00031 0.00001 2.87413 R16 2.62029 0.00002 -0.00002 0.00013 0.00012 2.62041 R17 1.82823 0.00002 0.00003 0.00001 0.00003 1.82827 A1 1.92403 0.00000 0.00000 -0.00001 0.00000 1.92402 A2 1.91676 0.00000 -0.00001 0.00002 0.00001 1.91677 A3 1.90575 0.00000 -0.00002 0.00000 -0.00002 1.90573 A4 1.91678 0.00000 -0.00001 0.00002 0.00001 1.91679 A5 1.90509 0.00000 -0.00002 0.00001 -0.00002 1.90507 A6 1.89510 0.00001 0.00006 -0.00004 0.00002 1.89511 A7 1.93467 0.00000 0.00005 -0.00007 -0.00001 1.93466 A8 1.92151 0.00000 -0.00004 0.00005 0.00000 1.92152 A9 1.89159 -0.00001 0.00002 -0.00007 -0.00004 1.89155 A10 1.92392 -0.00001 -0.00010 0.00009 -0.00001 1.92391 A11 1.89492 0.00002 0.00002 0.00005 0.00007 1.89499 A12 1.89631 0.00000 0.00005 -0.00005 -0.00001 1.89631 A13 1.92431 0.00000 -0.00009 0.00007 -0.00001 1.92430 A14 1.92172 0.00000 -0.00004 0.00005 0.00001 1.92174 A15 1.89586 0.00001 0.00005 -0.00004 0.00001 1.89587 A16 1.93513 -0.00001 0.00004 -0.00007 -0.00003 1.93511 A17 1.89474 0.00000 -0.00004 0.00007 0.00003 1.89477 A18 1.89111 0.00001 0.00007 -0.00008 -0.00001 1.89110 A19 1.91674 0.00001 -0.00009 0.00024 0.00015 1.91688 A20 1.85709 0.00001 0.00013 -0.00004 0.00009 1.85718 A21 1.98536 0.00001 0.00005 -0.00007 -0.00002 1.98533 A22 1.85669 0.00000 0.00005 -0.00004 0.00000 1.85669 A23 1.98534 -0.00002 -0.00010 -0.00008 -0.00017 1.98516 A24 1.85213 -0.00001 -0.00002 -0.00001 -0.00003 1.85210 A25 1.91646 -0.00001 -0.00004 0.00001 -0.00003 1.91643 A26 1.91577 0.00001 -0.00003 0.00001 -0.00002 1.91575 A27 1.89268 0.00000 0.00005 -0.00009 -0.00004 1.89264 A28 1.91238 0.00000 -0.00008 0.00009 0.00001 1.91239 A29 1.91333 0.00002 0.00010 -0.00002 0.00009 1.91342 A30 1.91311 -0.00001 0.00000 -0.00001 0.00000 1.91311 A31 1.92841 -0.00001 0.00003 -0.00015 -0.00012 1.92829 D1 1.03804 0.00001 -0.00029 0.00011 -0.00017 1.03787 D2 3.14139 0.00000 -0.00043 0.00024 -0.00020 3.14119 D3 -1.05221 -0.00001 -0.00042 0.00018 -0.00024 -1.05245 D4 -3.14073 0.00000 -0.00031 0.00011 -0.00020 -3.14093 D5 -1.03738 0.00000 -0.00046 0.00023 -0.00022 -1.03761 D6 1.05220 -0.00001 -0.00044 0.00018 -0.00027 1.05193 D7 -1.05153 0.00000 -0.00030 0.00012 -0.00019 -1.05172 D8 1.05182 0.00000 -0.00045 0.00024 -0.00021 1.05161 D9 3.14140 -0.00001 -0.00044 0.00018 -0.00026 3.14115 D10 1.07815 0.00000 0.00004 0.00043 0.00047 1.07862 D11 -1.02725 0.00000 0.00016 0.00035 0.00051 -1.02674 D12 -3.12743 0.00000 0.00014 0.00032 0.00046 -3.12697 D13 -3.10223 0.00000 0.00014 0.00034 0.00047 -3.10176 D14 1.07555 0.00000 0.00025 0.00026 0.00051 1.07607 D15 -1.02462 0.00000 0.00023 0.00023 0.00046 -1.02416 D16 -1.00962 0.00000 0.00005 0.00044 0.00050 -1.00913 D17 -3.11502 0.00000 0.00017 0.00037 0.00054 -3.11449 D18 1.06799 0.00000 0.00015 0.00033 0.00048 1.06847 D19 1.01289 0.00000 -0.00060 -0.00046 -0.00106 1.01183 D20 3.11871 -0.00001 -0.00072 -0.00039 -0.00110 3.11760 D21 -1.06417 0.00000 -0.00064 -0.00036 -0.00100 -1.06517 D22 3.10560 0.00000 -0.00069 -0.00036 -0.00105 3.10455 D23 -1.07176 -0.00001 -0.00081 -0.00028 -0.00110 -1.07286 D24 1.02854 0.00000 -0.00073 -0.00025 -0.00099 1.02756 D25 -1.07461 -0.00001 -0.00062 -0.00045 -0.00107 -1.07568 D26 1.03121 -0.00001 -0.00074 -0.00038 -0.00112 1.03010 D27 3.13152 0.00000 -0.00066 -0.00035 -0.00101 3.13051 D28 1.02008 0.00001 0.00119 0.00045 0.00164 1.02172 D29 -1.07213 0.00001 0.00115 0.00050 0.00165 -1.07048 D30 3.11132 0.00001 0.00118 0.00041 0.00159 3.11291 D31 -1.02304 0.00000 0.00121 0.00022 0.00143 -1.02161 D32 -3.11525 0.00000 0.00117 0.00027 0.00144 -3.11381 D33 1.06821 0.00000 0.00120 0.00018 0.00138 1.06958 D34 3.14023 0.00002 0.00131 0.00034 0.00165 -3.14131 D35 1.04802 0.00002 0.00126 0.00039 0.00165 1.04967 D36 -1.05171 0.00002 0.00130 0.00030 0.00159 -1.05012 D37 -1.10907 0.00000 0.00019 -0.00041 -0.00022 -1.10929 D38 1.10321 0.00000 0.00003 -0.00021 -0.00019 1.10303 D39 3.13841 -0.00002 0.00002 -0.00031 -0.00030 3.13812 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002878 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-1.144753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145878 1.338961 1.208956 2 1 0 0.944557 1.331898 1.200594 3 1 0 -0.516573 2.364517 1.199584 4 1 0 -0.512021 0.821711 2.095576 5 6 0 -0.149943 -0.807129 -0.013004 6 1 0 -0.540451 -1.310845 0.871008 7 1 0 -0.494956 -1.296136 -0.921268 8 1 0 0.940058 -0.790910 0.015844 9 6 0 -2.167287 0.619904 -0.012833 10 1 0 -2.514506 1.653345 0.012925 11 1 0 -2.513367 0.128892 -0.919562 12 1 0 -2.511648 0.086783 0.873084 13 6 0 -0.142803 1.343038 -1.246841 14 1 0 0.952622 1.336931 -1.177938 15 1 0 -0.514487 2.373466 -1.177531 16 7 0 -0.655026 0.618305 -0.011688 17 8 0 -0.637757 0.643136 -2.336788 18 1 0 -0.349969 1.055797 -3.163166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090490 0.000000 3 H 1.090536 1.789191 0.000000 4 H 1.089817 1.784069 1.784117 0.000000 5 C 2.469596 2.691874 3.415279 2.688927 0.000000 6 H 2.700253 3.049257 3.690098 2.459303 1.089819 7 H 3.406383 3.671656 4.230705 3.686043 1.087706 8 H 2.671914 2.431042 3.671476 3.005722 1.090503 9 C 2.468989 3.415101 2.690443 2.688126 2.471053 10 H 2.672027 3.671376 2.430157 3.006493 3.412589 11 H 3.405857 4.230783 3.670966 3.684623 2.698843 12 H 2.697707 3.688214 3.045488 2.456240 2.676169 13 C 2.455802 2.678136 2.677334 3.402918 2.479036 14 H 2.627541 2.378551 2.977764 3.623054 2.677632 15 H 2.627051 2.978112 2.377132 3.622316 3.406640 16 N 1.506170 2.130143 2.129696 2.121883 1.512274 17 O 3.646700 3.935884 3.934942 4.437742 2.782301 18 H 4.386033 4.560091 4.557860 5.266443 3.665245 6 7 8 9 10 6 H 0.000000 7 H 1.792914 0.000000 8 H 1.787049 1.786812 0.000000 9 C 2.674989 2.700585 3.412743 0.000000 10 H 3.663281 3.694691 4.231832 1.090515 0.000000 11 H 3.028429 2.470767 3.694207 1.087669 1.787035 12 H 2.416400 3.033021 3.663260 1.089794 1.787176 13 C 3.418553 2.682396 2.705678 2.478756 2.703383 14 H 3.665811 3.015693 2.439873 3.406675 3.679572 15 H 4.215606 3.678591 3.681457 2.676424 2.436357 16 N 2.124595 2.125569 2.128600 1.512262 2.128281 17 O 3.757322 2.405175 3.175038 2.782224 3.172360 18 H 4.681008 3.252494 3.896229 3.662955 3.889709 11 12 13 14 15 11 H 0.000000 12 H 1.793142 0.000000 13 C 2.683437 3.418140 0.000000 14 H 3.679565 4.215534 1.097607 0.000000 15 H 3.016651 3.663685 1.097605 1.796334 0.000000 16 N 2.125369 2.124236 1.520925 2.112130 2.111760 17 O 2.406427 3.758228 1.386661 2.086526 2.086413 18 H 3.251646 4.680080 1.948776 2.391006 2.388737 16 17 18 16 N 0.000000 17 O 2.325297 0.000000 18 H 3.196290 0.967476 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5731475 2.7358986 2.7259568 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 286.0255526947 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) = -289.393207676 A.U. after 6 cycles Convg = 0.7249D-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 -0.000005170 -0.000003831 -0.000002673 2 1 -0.000001524 0.000000656 -0.000000574 3 1 -0.000003454 -0.000002007 -0.000000237 4 1 0.000000695 -0.000000301 0.000001860 5 6 0.000001648 0.000010363 -0.000000122 6 1 0.000005202 -0.000003444 -0.000002516 7 1 0.000003853 0.000002419 -0.000000496 8 1 0.000001757 -0.000000503 -0.000000448 9 6 0.000010110 -0.000001278 0.000002939 10 1 -0.000004435 -0.000005127 0.000000773 11 1 0.000003453 -0.000001785 0.000000895 12 1 -0.000001934 -0.000003113 -0.000000639 13 6 0.000002333 0.000011532 -0.000005326 14 1 -0.000002716 -0.000002471 0.000003471 15 1 -0.000005175 -0.000001475 0.000001967 16 7 -0.000004046 -0.000000769 -0.000003187 17 8 0.000003510 -0.000007346 0.000010709 18 1 -0.000004108 0.000008478 -0.000006396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011532 RMS 0.000004310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008009 RMS 0.000002483 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= -1.14D-07 DEPred=-1.14D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 5.90D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00231 0.00347 0.00551 0.01224 Eigenvalues --- 0.04520 0.04906 0.04985 0.05675 0.05760 Eigenvalues --- 0.05849 0.05876 0.05890 0.05927 0.06119 Eigenvalues --- 0.06250 0.09857 0.13354 0.14457 0.14690 Eigenvalues --- 0.15279 0.15888 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16093 0.16216 0.16424 0.17452 Eigenvalues --- 0.21594 0.27714 0.28583 0.28675 0.34990 Eigenvalues --- 0.36302 0.36827 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37352 Eigenvalues --- 0.37478 0.42840 0.55200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.41306259D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99862 -0.00038 0.00331 0.00199 -0.00355 Iteration 1 RMS(Cart)= 0.00006657 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 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R2 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R3 2.05946 0.00000 0.00000 0.00001 0.00000 2.05946 R4 2.84625 -0.00001 -0.00001 -0.00001 -0.00002 2.84623 R5 2.05946 0.00000 0.00000 0.00001 0.00000 2.05946 R6 2.05547 0.00000 0.00000 0.00000 0.00000 2.05546 R7 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R8 2.85778 0.00000 -0.00001 -0.00001 -0.00002 2.85777 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06077 R10 2.05540 0.00000 0.00000 0.00000 0.00000 2.05539 R11 2.05941 0.00000 0.00000 0.00001 0.00000 2.05942 R12 2.85776 -0.00001 -0.00001 -0.00002 -0.00002 2.85774 R13 2.07418 0.00000 0.00000 0.00000 0.00000 2.07417 R14 2.07417 0.00000 0.00000 0.00000 -0.00001 2.07417 R15 2.87413 0.00000 0.00001 0.00001 0.00002 2.87415 R16 2.62041 0.00000 -0.00001 0.00001 0.00000 2.62041 R17 1.82827 0.00001 0.00000 0.00002 0.00001 1.82828 A1 1.92402 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 1.89511 0.00000 0.00000 0.00003 0.00003 1.89514 A7 1.93466 0.00000 0.00000 -0.00002 -0.00002 1.93464 A8 1.92152 0.00000 0.00000 -0.00002 -0.00002 1.92150 A9 1.89155 0.00000 0.00000 0.00003 0.00003 1.89158 A10 1.92391 0.00000 0.00000 -0.00001 -0.00001 1.92390 A11 1.89499 0.00000 0.00000 -0.00002 -0.00002 1.89498 A12 1.89631 0.00000 0.00000 0.00003 0.00003 1.89634 A13 1.92430 0.00000 0.00000 -0.00001 -0.00001 1.92430 A14 1.92174 0.00000 0.00000 -0.00001 -0.00001 1.92172 A15 1.89587 0.00000 0.00000 0.00003 0.00003 1.89590 A16 1.93511 0.00000 0.00000 -0.00001 -0.00001 1.93510 A17 1.89477 0.00000 0.00000 -0.00002 -0.00003 1.89475 A18 1.89110 0.00000 0.00000 0.00003 0.00003 1.89113 A19 1.91688 0.00000 -0.00001 0.00006 0.00006 1.91694 A20 1.85718 0.00000 -0.00001 -0.00002 -0.00003 1.85715 A21 1.98533 0.00000 0.00001 -0.00001 0.00000 1.98533 A22 1.85669 0.00000 -0.00001 -0.00001 -0.00002 1.85667 A23 1.98516 0.00000 0.00001 -0.00001 0.00001 1.98517 A24 1.85210 -0.00001 -0.00001 -0.00002 -0.00002 1.85208 A25 1.91643 0.00000 0.00000 0.00000 0.00000 1.91644 A26 1.91575 0.00000 0.00000 0.00000 0.00000 1.91574 A27 1.89264 0.00000 0.00000 0.00000 0.00000 1.89264 A28 1.91239 0.00000 0.00000 0.00001 0.00001 1.91240 A29 1.91342 0.00000 0.00000 -0.00001 -0.00001 1.91340 A30 1.91311 0.00000 0.00000 0.00000 0.00000 1.91311 A31 1.92829 0.00000 0.00001 0.00000 0.00001 1.92830 D1 1.03787 0.00000 0.00000 -0.00003 -0.00004 1.03783 D2 3.14119 0.00000 0.00000 -0.00002 -0.00003 3.14117 D3 -1.05245 0.00000 0.00000 -0.00002 -0.00003 -1.05248 D4 -3.14093 0.00000 0.00000 -0.00005 -0.00005 -3.14099 D5 -1.03761 0.00000 0.00000 -0.00004 -0.00004 -1.03765 D6 1.05193 0.00000 0.00000 -0.00004 -0.00004 1.05189 D7 -1.05172 0.00000 0.00000 -0.00004 -0.00004 -1.05176 D8 1.05161 0.00000 0.00000 -0.00003 -0.00003 1.05158 D9 3.14115 0.00000 0.00000 -0.00003 -0.00003 3.14112 D10 1.07862 0.00000 0.00005 0.00007 0.00012 1.07874 D11 -1.02674 0.00000 0.00005 0.00007 0.00012 -1.02662 D12 -3.12697 0.00000 0.00005 0.00007 0.00012 -3.12684 D13 -3.10176 0.00000 0.00005 0.00006 0.00011 -3.10165 D14 1.07607 0.00000 0.00005 0.00006 0.00011 1.07617 D15 -1.02416 0.00000 0.00005 0.00006 0.00011 -1.02405 D16 -1.00913 0.00000 0.00005 0.00006 0.00011 -1.00902 D17 -3.11449 0.00000 0.00005 0.00006 0.00010 -3.11438 D18 1.06847 0.00000 0.00005 0.00006 0.00011 1.06858 D19 1.01183 0.00000 -0.00004 0.00007 0.00003 1.01186 D20 3.11760 0.00000 -0.00004 0.00008 0.00004 3.11764 D21 -1.06517 0.00000 -0.00004 0.00007 0.00003 -1.06514 D22 3.10455 0.00000 -0.00004 0.00006 0.00002 3.10457 D23 -1.07286 0.00000 -0.00004 0.00007 0.00003 -1.07283 D24 1.02756 0.00000 -0.00004 0.00006 0.00002 1.02758 D25 -1.07568 0.00000 -0.00004 0.00006 0.00001 -1.07567 D26 1.03010 0.00000 -0.00004 0.00006 0.00002 1.03011 D27 3.13051 0.00000 -0.00004 0.00005 0.00001 3.13052 D28 1.02172 0.00000 -0.00001 0.00002 0.00001 1.02174 D29 -1.07048 0.00000 -0.00001 0.00002 0.00001 -1.07047 D30 3.11291 0.00000 -0.00001 0.00002 0.00001 3.11292 D31 -1.02161 0.00000 0.00001 -0.00004 -0.00003 -1.02163 D32 -3.11381 0.00000 0.00001 -0.00003 -0.00003 -3.11384 D33 1.06958 0.00000 0.00001 -0.00004 -0.00003 1.06955 D34 -3.14131 0.00000 0.00000 -0.00001 -0.00001 -3.14132 D35 1.04967 0.00000 0.00000 -0.00001 -0.00001 1.04966 D36 -1.05012 0.00000 0.00000 -0.00001 -0.00001 -1.05013 D37 -1.10929 -0.00001 -0.00001 -0.00032 -0.00033 -1.10962 D38 1.10303 0.00000 0.00000 -0.00025 -0.00024 1.10278 D39 3.13812 0.00000 0.00000 -0.00028 -0.00028 3.13784 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.921196D-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) 1.0898 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5123 -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) 110.2384 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8229 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8239 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.1527 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.582 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.8476 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0948 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.3776 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2321 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.5752 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.6505 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2545 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.1073 -DE/DX = 0.0 ! ! A15 A(10,9,16) 108.6256 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.8735 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.5625 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.352 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8293 -DE/DX = 0.0 ! ! A20 A(14,13,16) 106.4084 -DE/DX = 0.0 ! ! A21 A(14,13,17) 113.7511 -DE/DX = 0.0 ! ! A22 A(15,13,16) 106.3806 -DE/DX = 0.0 ! ! A23 A(15,13,17) 113.7415 -DE/DX = 0.0 ! ! A24 A(16,13,17) 106.1177 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.8036 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.7641 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.4401 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.5716 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.6307 -DE/DX = 0.0 ! ! A30 A(9,16,13) 109.613 -DE/DX = 0.0 ! ! A31 A(13,17,18) 110.4826 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 59.4653 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 179.977 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.3012 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.9623 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -59.4506 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.2712 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -60.259 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 60.2528 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 179.9745 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 61.8005 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -58.8277 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -179.1619 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -177.7178 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 61.654 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -58.6802 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -57.8188 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) -178.447 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 61.2188 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 57.9733 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 178.6255 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -61.0296 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) 177.8775 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -61.4704 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 58.8746 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -61.632 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 59.0201 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 179.3651 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 58.5404 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -61.3342 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) 178.3567 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -58.5337 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -178.4083 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 61.2826 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -179.9838 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 60.1415 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) -60.1675 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) -63.5576 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) 63.1987 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) 179.8009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145878 1.338961 1.208956 2 1 0 0.944557 1.331898 1.200594 3 1 0 -0.516573 2.364517 1.199584 4 1 0 -0.512021 0.821711 2.095576 5 6 0 -0.149943 -0.807129 -0.013004 6 1 0 -0.540451 -1.310845 0.871008 7 1 0 -0.494956 -1.296136 -0.921268 8 1 0 0.940058 -0.790910 0.015844 9 6 0 -2.167287 0.619904 -0.012833 10 1 0 -2.514506 1.653345 0.012925 11 1 0 -2.513367 0.128892 -0.919562 12 1 0 -2.511648 0.086783 0.873084 13 6 0 -0.142803 1.343038 -1.246841 14 1 0 0.952622 1.336931 -1.177938 15 1 0 -0.514487 2.373466 -1.177531 16 7 0 -0.655026 0.618305 -0.011688 17 8 0 -0.637757 0.643136 -2.336788 18 1 0 -0.349969 1.055797 -3.163166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090490 0.000000 3 H 1.090536 1.789191 0.000000 4 H 1.089817 1.784069 1.784117 0.000000 5 C 2.469596 2.691874 3.415279 2.688927 0.000000 6 H 2.700253 3.049257 3.690098 2.459303 1.089819 7 H 3.406383 3.671656 4.230705 3.686043 1.087706 8 H 2.671914 2.431042 3.671476 3.005722 1.090503 9 C 2.468989 3.415101 2.690443 2.688126 2.471053 10 H 2.672027 3.671376 2.430157 3.006493 3.412589 11 H 3.405857 4.230783 3.670966 3.684623 2.698843 12 H 2.697707 3.688214 3.045488 2.456240 2.676169 13 C 2.455802 2.678136 2.677334 3.402918 2.479036 14 H 2.627541 2.378551 2.977764 3.623054 2.677632 15 H 2.627051 2.978112 2.377132 3.622316 3.406640 16 N 1.506170 2.130143 2.129696 2.121883 1.512274 17 O 3.646700 3.935884 3.934942 4.437742 2.782301 18 H 4.386033 4.560091 4.557860 5.266443 3.665245 6 7 8 9 10 6 H 0.000000 7 H 1.792914 0.000000 8 H 1.787049 1.786812 0.000000 9 C 2.674989 2.700585 3.412743 0.000000 10 H 3.663281 3.694691 4.231832 1.090515 0.000000 11 H 3.028429 2.470767 3.694207 1.087669 1.787035 12 H 2.416400 3.033021 3.663260 1.089794 1.787176 13 C 3.418553 2.682396 2.705678 2.478756 2.703383 14 H 3.665811 3.015693 2.439873 3.406675 3.679572 15 H 4.215606 3.678591 3.681457 2.676424 2.436357 16 N 2.124595 2.125569 2.128600 1.512262 2.128281 17 O 3.757322 2.405175 3.175038 2.782224 3.172360 18 H 4.681008 3.252494 3.896229 3.662955 3.889709 11 12 13 14 15 11 H 0.000000 12 H 1.793142 0.000000 13 C 2.683437 3.418140 0.000000 14 H 3.679565 4.215534 1.097607 0.000000 15 H 3.016651 3.663685 1.097605 1.796334 0.000000 16 N 2.125369 2.124236 1.520925 2.112130 2.111760 17 O 2.406427 3.758228 1.386661 2.086526 2.086413 18 H 3.251646 4.680080 1.948776 2.391006 2.388737 16 17 18 16 N 0.000000 17 O 2.325297 0.000000 18 H 3.196290 0.967476 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5731475 2.7358986 2.7259568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34187 -14.64137 -10.46952 -10.41283 -10.40389 Alpha occ. eigenvalues -- -10.40388 -1.23885 -1.17385 -0.92218 -0.91708 Alpha occ. eigenvalues -- -0.90690 -0.79691 -0.73181 -0.69967 -0.69918 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 -- -0.04477 -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 0.06480 0.29041 0.29932 0.30279 Alpha virt. eigenvalues -- 0.32444 0.33194 0.37565 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 0.70029 0.71255 0.72183 0.72898 Alpha virt. eigenvalues -- 0.73563 0.74557 0.75328 0.78063 0.78477 Alpha virt. eigenvalues -- 0.84825 0.89319 1.00388 1.04520 1.13612 Alpha virt. eigenvalues -- 1.16086 1.24945 1.28001 1.29336 1.31157 Alpha virt. eigenvalues -- 1.31244 1.41977 1.44996 1.56023 1.62157 Alpha virt. eigenvalues -- 1.62400 1.63688 1.64525 1.65716 1.67058 Alpha virt. eigenvalues -- 1.68245 1.70878 1.76677 1.79026 1.82909 Alpha virt. eigenvalues -- 1.82929 1.84628 1.86854 1.86977 1.88233 Alpha virt. eigenvalues -- 1.91246 1.91989 1.92625 1.92946 1.93533 Alpha virt. eigenvalues -- 1.97066 2.09944 2.11722 2.15813 2.21488 Alpha virt. eigenvalues -- 2.23427 2.23953 2.35185 2.37451 2.40702 Alpha virt. eigenvalues -- 2.43392 2.45102 2.46855 2.46958 2.47478 Alpha virt. eigenvalues -- 2.49898 2.50756 2.54039 2.63345 2.67344 Alpha virt. eigenvalues -- 2.68971 2.70129 2.71332 2.74394 2.74607 Alpha virt. eigenvalues -- 2.75399 2.83449 2.98219 3.04607 3.05593 Alpha virt. eigenvalues -- 3.07429 3.21428 3.22073 3.23064 3.24391 Alpha virt. eigenvalues -- 3.24902 3.28045 3.31186 3.32478 3.83861 Alpha virt. eigenvalues -- 4.00486 4.32689 4.33573 4.34325 4.34531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919881 0.388999 0.388989 0.392238 -0.042081 -0.003226 2 H 0.388999 0.502712 -0.023736 -0.022775 -0.003441 -0.000390 3 H 0.388989 -0.023736 0.502848 -0.022776 0.004010 0.000021 4 H 0.392238 -0.022775 -0.022776 0.493755 -0.003002 0.003149 5 C -0.042081 -0.003441 0.004010 -0.003002 4.939476 0.390349 6 H -0.003226 -0.000390 0.000021 0.003149 0.390349 0.505773 7 H 0.003519 0.000012 -0.000179 0.000018 0.390755 -0.021779 8 H -0.002973 0.003296 0.000014 -0.000422 0.387627 -0.024489 9 C -0.042140 0.004010 -0.003442 -0.003030 -0.046356 -0.003521 10 H -0.002983 0.000013 0.003300 -0.000420 0.003832 0.000046 11 H 0.003525 -0.000180 0.000013 0.000018 -0.002389 -0.000411 12 H -0.003233 0.000023 -0.000395 0.003165 -0.003534 0.003259 13 C -0.041687 -0.003418 -0.003439 0.003578 -0.038970 0.003901 14 H -0.001163 0.004545 -0.000776 -0.000104 -0.007931 -0.000082 15 H -0.001182 -0.000775 0.004556 -0.000103 0.005101 -0.000136 16 N 0.240346 -0.028888 -0.028914 -0.028208 0.228461 -0.029381 17 O 0.002134 0.000007 0.000007 -0.000078 -0.002427 0.000194 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000177 0.000000 7 8 9 10 11 12 1 C 0.003519 -0.002973 -0.042140 -0.002983 0.003525 -0.003233 2 H 0.000012 0.003296 0.004010 0.000013 -0.000180 0.000023 3 H -0.000179 0.000014 -0.003442 0.003300 0.000013 -0.000395 4 H 0.000018 -0.000422 -0.003030 -0.000420 0.000018 0.003165 5 C 0.390755 0.387627 -0.046356 0.003832 -0.002389 -0.003534 6 H -0.021779 -0.024489 -0.003521 0.000046 -0.000411 0.003259 7 H 0.467657 -0.021458 -0.002402 0.000030 0.002619 -0.000405 8 H -0.021458 0.510597 0.003830 -0.000202 0.000031 0.000044 9 C -0.002402 0.003830 4.939351 0.387630 0.390784 0.390351 10 H 0.000030 -0.000202 0.387630 0.510695 -0.021451 -0.024489 11 H 0.002619 0.000031 0.390784 -0.021451 0.467746 -0.021772 12 H -0.000405 0.000044 0.390351 -0.024489 -0.021772 0.505842 13 C -0.005766 -0.002212 -0.038964 -0.002226 -0.005742 0.003908 14 H -0.000192 0.004098 0.005108 -0.000080 0.000272 -0.000135 15 H 0.000275 -0.000080 -0.007972 0.004120 -0.000189 -0.000082 16 N -0.027509 -0.029497 0.228296 -0.029511 -0.027540 -0.029406 17 O 0.010283 -0.000689 -0.002336 -0.000700 0.010252 0.000196 18 H -0.000243 -0.000026 0.000175 -0.000026 -0.000242 0.000000 13 14 15 16 17 18 1 C -0.041687 -0.001163 -0.001182 0.240346 0.002134 -0.000130 2 H -0.003418 0.004545 -0.000775 -0.028888 0.000007 -0.000003 3 H -0.003439 -0.000776 0.004556 -0.028914 0.000007 -0.000003 4 H 0.003578 -0.000104 -0.000103 -0.028208 -0.000078 0.000004 5 C -0.038970 -0.007931 0.005101 0.228461 -0.002427 0.000177 6 H 0.003901 -0.000082 -0.000136 -0.029381 0.000194 0.000000 7 H -0.005766 -0.000192 0.000275 -0.027509 0.010283 -0.000243 8 H -0.002212 0.004098 -0.000080 -0.029497 -0.000689 -0.000026 9 C -0.038964 0.005108 -0.007972 0.228296 -0.002336 0.000175 10 H -0.002226 -0.000080 0.004120 -0.029511 -0.000700 -0.000026 11 H -0.005742 0.000272 -0.000189 -0.027540 0.010252 -0.000242 12 H 0.003908 -0.000135 -0.000082 -0.029406 0.000196 0.000000 13 C 4.703136 0.385543 0.385462 0.221609 0.251790 -0.019182 14 H 0.385543 0.577830 -0.046724 -0.036559 -0.035997 -0.002064 15 H 0.385462 -0.046724 0.577945 -0.036436 -0.035957 -0.002133 16 N 0.221609 -0.036559 -0.036436 6.878218 -0.060061 0.004694 17 O 0.251790 -0.035997 -0.035957 -0.060061 8.082818 0.299667 18 H -0.019182 -0.002064 -0.002133 0.004694 0.299667 0.356681 Mulliken atomic charges: 1 1 C -0.198834 2 H 0.179990 3 H 0.179902 4 H 0.184995 5 C -0.199659 6 H 0.176723 7 H 0.204764 8 H 0.172513 9 C -0.199369 10 H 0.172422 11 H 0.204655 12 H 0.176662 13 C 0.202678 14 H 0.154412 15 H 0.154309 16 N -0.409715 17 O -0.519103 18 H 0.362655 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346053 5 C 0.354341 9 C 0.354369 13 C 0.511399 16 N -0.409715 17 O -0.156448 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 775.2896 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3445 Y= 4.1146 Z= -1.0441 Tot= 4.8494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8983 YY= -27.2314 ZZ= -24.5508 XY= -1.6182 XZ= -1.5781 YZ= -3.8807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6714 YY= -0.0046 ZZ= 2.6760 XY= -1.6182 XZ= -1.5781 YZ= -3.8807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.2894 YYY= -56.1263 ZZZ= 6.6674 XYY= 19.3794 XXY= -19.0848 XXZ= 14.5908 XZZ= 23.3245 YZZ= -4.8226 YYZ= 6.7472 XYZ= -0.1149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.4877 YYYY= -250.8255 ZZZZ= -224.7227 XXXY= 37.0249 XXXZ= -24.5444 YYYX= 34.2686 YYYZ= 18.5639 ZZZX= -24.6120 ZZZY= -24.8917 XXYY= -88.0912 XXZZ= -110.2552 YYZZ= -81.0037 XXYZ= 9.6689 YYXZ= -7.0638 ZZXY= 15.7534 N-N= 2.860255526947D+02 E-N=-1.234263761857D+03 KE= 2.866392506707D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 28-Feb-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\Ammoni um EDG Optimisation\\1,1\C,-0.145878457,1.3389607594,1.2089562946\H,0. 9445567852,1.3318982277,1.2005939001\H,-0.5165734796,2.3645174733,1.19 95838988\H,-0.5120205839,0.8217113921,2.0955757709\C,-0.1499427621,-0. 8071286444,-0.0130043991\H,-0.5404507462,-1.3108452021,0.8710082598\H, -0.4949555737,-1.2961362319,-0.9212680816\H,0.9400578477,-0.7909097924 ,0.015844245\C,-2.1672872083,0.6199044229,-0.012833026\H,-2.5145063283 ,1.6533449808,0.0129250577\H,-2.5133669688,0.1288915805,-0.919562426\H ,-2.5116475313,0.0867834442,0.8730841949\C,-0.142803028,1.3430379691,- 1.246840832\H,0.9526222583,1.3369312721,-1.1779376824\H,-0.5144874915, 2.3734663616,-1.1775307482\N,-0.6550262149,0.6183053135,-0.0116880605\ O,-0.6377566479,0.6431355828,-2.3367884059\H,-0.3499690898,1.055796801 ,-3.1631656501\\Version=EM64L-G09RevC.01\HF=-289.3932077\RMSD=7.249e-0 9\RMSF=4.310e-06\Dipole=0.2986498,0.4257998,0.3395454\Quadrupole=-1.98 61361,-0.0034174,1.9895535,-1.2030582,-1.1732666,-2.8852338\PG=C01 [X( C4H12N1O1)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 15 minutes 5.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 18:30:44 2013.