Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2OH)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.18612 0.14196 0. H -2.82947 -0.86685 0. H -2.82945 0.64635 -0.87365 H -4.25612 0.14197 0. C -1.13278 0.86789 1.2574 H -0.7761 1.37398 2.13008 H -0.77612 -0.14092 1.25936 H -0.7761 1.3706 0.38278 C -3.18612 0.14196 2.51481 H -4.25612 0.14215 2.51492 H -2.82964 -0.86692 2.5147 C -3.18609 2.31984 1.25741 H -2.82929 2.82429 0.38384 H -4.25609 2.31986 1.25724 H -2.82956 2.8242 2.13114 N -2.67278 0.86791 1.2574 O -2.70921 0.81589 3.6824 H -3.02899 0.36367 4.46651 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(9,16) 1.54 estimate D2E/DX2 ! ! R12 R(9,17) 1.43 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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) 109.4713 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) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4713 estimate D2E/DX2 ! ! A16 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(16,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4712 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4713 estimate D2E/DX2 ! ! A30 A(9,16,12) 109.4712 estimate D2E/DX2 ! ! A31 A(9,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,16,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -60.0 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 179.8889 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 59.8889 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -60.1111 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 179.8889 estimate D2E/DX2 ! ! D16 D(8,5,16,1) 59.8889 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,16,12) -60.1111 estimate D2E/DX2 ! ! D19 D(10,9,16,1) -60.0122 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.9878 estimate D2E/DX2 ! ! D21 D(10,9,16,12) 59.9878 estimate D2E/DX2 ! ! D22 D(11,9,16,1) 59.9878 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -60.0122 estimate D2E/DX2 ! ! D24 D(11,9,16,12) 179.9878 estimate D2E/DX2 ! ! D25 D(17,9,16,1) 179.9878 estimate D2E/DX2 ! ! D26 D(17,9,16,5) 59.9878 estimate D2E/DX2 ! ! D27 D(17,9,16,12) -60.0122 estimate D2E/DX2 ! ! D28 D(10,9,17,18) 60.0 estimate D2E/DX2 ! ! D29 D(11,9,17,18) -60.0001 estimate D2E/DX2 ! ! D30 D(16,9,17,18) 179.9999 estimate D2E/DX2 ! ! D31 D(13,12,16,1) -60.0094 estimate D2E/DX2 ! ! D32 D(13,12,16,5) 59.9906 estimate D2E/DX2 ! ! D33 D(13,12,16,9) 179.9906 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 59.9906 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 179.9906 estimate D2E/DX2 ! ! D36 D(14,12,16,9) -60.0094 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 179.9906 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -60.0094 estimate D2E/DX2 ! ! D39 D(15,12,16,9) 59.9906 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 -3.186120 0.141956 0.000000 2 1 0 -2.829465 -0.866854 0.000000 3 1 0 -2.829447 0.646354 -0.873652 4 1 0 -4.256120 0.141969 0.000000 5 6 0 -1.132777 0.867893 1.257405 6 1 0 -0.776105 1.373985 2.130076 7 1 0 -0.776124 -0.140915 1.259361 8 1 0 -0.776105 1.370596 0.382777 9 6 0 -3.186120 0.141955 2.514810 10 1 0 -4.256119 0.142154 2.514917 11 1 0 -2.829640 -0.866917 2.514702 12 6 0 -3.186094 2.319844 1.257405 13 1 0 -2.829286 2.824290 0.383837 14 1 0 -4.256094 2.319856 1.257240 15 1 0 -2.829556 2.824195 2.131139 16 7 0 -2.672777 0.867912 1.257405 17 8 0 -2.709210 0.815892 3.682400 18 1 0 -3.028989 0.363670 4.466515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732977 2.732978 3.444314 0.000000 6 H 3.444313 3.711452 3.710531 4.262111 1.070000 7 H 2.733878 2.515788 3.063604 3.711655 1.070000 8 H 2.732078 3.060881 2.513832 3.710330 1.070000 9 C 2.514810 2.732978 3.444315 2.732978 2.514809 10 H 2.733076 3.062392 3.711065 2.514917 3.444314 11 H 2.732879 2.514702 3.710920 3.062094 2.733076 12 C 2.514809 3.444314 2.732978 2.732977 2.514810 13 H 2.733053 3.711048 2.514892 3.062358 2.732902 14 H 2.732901 3.710936 3.062128 2.514726 3.444314 15 H 3.444314 4.262112 3.711032 3.710953 2.733055 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 O 3.773818 4.050452 4.560790 4.050576 2.892826 18 H 4.474774 4.637214 5.351365 4.637322 3.761415 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 2.733878 2.732077 3.444313 0.000000 10 H 3.711605 3.710380 4.262112 1.070000 0.000000 11 H 3.063754 2.513939 3.710604 1.070000 1.747303 12 C 2.732078 3.444314 2.733879 2.514809 2.732878 13 H 3.060766 3.711396 2.515707 3.444314 3.710958 14 H 3.710369 4.262111 3.711617 2.733053 2.514784 15 H 2.513916 3.710588 3.063721 2.732902 3.061978 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 O 2.541274 3.243982 3.864208 1.430000 2.051796 18 H 3.399289 3.951688 4.771405 1.970533 2.315956 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 H 4.262112 1.070000 0.000000 14 H 3.710998 1.070000 1.747303 0.000000 15 H 3.710988 1.070000 1.747303 1.747303 0.000000 16 N 2.148263 1.540000 2.148263 2.148262 2.148263 17 O 2.051796 2.893076 3.863755 3.245945 2.540506 18 H 2.315957 3.761607 4.771037 3.953720 3.398226 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): 4.4596157 2.5857891 2.5828416 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5053437372 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.383990013 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -1.21643 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72106 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65776 -0.63815 -0.60667 -0.59314 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57330 -0.53257 -0.45761 Alpha virt. eigenvalues -- -0.12098 -0.09480 -0.06928 -0.06330 -0.06111 Alpha virt. eigenvalues -- -0.05008 -0.02561 -0.02364 -0.01298 -0.00339 Alpha virt. eigenvalues -- -0.00125 0.00270 0.01394 0.02525 0.04432 Alpha virt. eigenvalues -- 0.05315 0.05392 0.28684 0.28888 0.29296 Alpha virt. eigenvalues -- 0.31550 0.31583 0.36510 0.43616 0.43746 Alpha virt. eigenvalues -- 0.47381 0.51789 0.55324 0.55720 0.59100 Alpha virt. eigenvalues -- 0.62616 0.63402 0.64688 0.67519 0.68106 Alpha virt. eigenvalues -- 0.69599 0.70719 0.71891 0.73462 0.74329 Alpha virt. eigenvalues -- 0.74849 0.75640 0.76544 0.79395 0.79996 Alpha virt. eigenvalues -- 0.84971 0.89119 1.00377 1.05657 1.11722 Alpha virt. eigenvalues -- 1.12913 1.25221 1.25487 1.26945 1.29304 Alpha virt. eigenvalues -- 1.29893 1.41817 1.44024 1.52709 1.58825 Alpha virt. eigenvalues -- 1.59204 1.61002 1.61676 1.63855 1.65184 Alpha virt. eigenvalues -- 1.65225 1.68046 1.77731 1.78220 1.84205 Alpha virt. eigenvalues -- 1.84645 1.85596 1.88289 1.89765 1.90055 Alpha virt. eigenvalues -- 1.91459 1.94701 1.95106 1.96424 1.96970 Alpha virt. eigenvalues -- 1.97003 2.11829 2.13797 2.16524 2.21123 Alpha virt. eigenvalues -- 2.23025 2.23889 2.35703 2.36341 2.40248 Alpha virt. eigenvalues -- 2.43454 2.44829 2.49775 2.49827 2.50968 Alpha virt. eigenvalues -- 2.52384 2.52854 2.57140 2.64533 2.69197 Alpha virt. eigenvalues -- 2.71241 2.72795 2.73161 2.75893 2.76155 Alpha virt. eigenvalues -- 2.77918 2.83048 3.03150 3.09253 3.09951 Alpha virt. eigenvalues -- 3.13527 3.25702 3.26274 3.26325 3.27641 Alpha virt. eigenvalues -- 3.27642 3.29870 3.34265 3.36424 3.78900 Alpha virt. eigenvalues -- 3.94120 4.30185 4.33211 4.34228 4.34291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899918 0.391335 0.394362 0.391334 -0.038770 0.003107 2 H 0.391335 0.497767 -0.023839 -0.025057 -0.002725 0.000001 3 H 0.394362 -0.023839 0.487320 -0.023840 -0.002495 0.000019 4 H 0.391334 -0.025057 -0.023840 0.497766 0.003565 -0.000152 5 C -0.038770 -0.002725 -0.002495 0.003565 4.917597 0.392766 6 H 0.003107 0.000001 0.000019 -0.000152 0.392766 0.466255 7 H -0.002432 0.002789 -0.000327 -0.000010 0.390384 -0.022549 8 H -0.002703 -0.000360 0.002652 0.000034 0.392262 -0.023618 9 C -0.035678 -0.002375 0.002982 -0.002372 -0.035870 -0.004459 10 H -0.000785 -0.000610 -0.000079 0.003463 0.004409 0.000242 11 H -0.000780 0.003465 -0.000079 -0.000610 -0.006397 -0.000145 12 C -0.038763 0.003566 -0.002485 -0.002735 -0.041985 -0.002110 13 H -0.002702 0.000033 0.002647 -0.000359 -0.002679 -0.000351 14 H -0.002435 -0.000009 -0.000329 0.002794 0.003393 0.000034 15 H 0.003107 -0.000152 0.000019 0.000001 -0.002117 0.002477 16 N 0.237709 -0.027034 -0.025330 -0.027035 0.228779 -0.025397 17 O 0.001505 -0.000009 -0.000049 -0.000009 -0.000019 0.008357 18 H -0.000100 -0.000002 0.000002 -0.000002 0.000083 -0.000210 7 8 9 10 11 12 1 C -0.002432 -0.002703 -0.035678 -0.000785 -0.000780 -0.038763 2 H 0.002789 -0.000360 -0.002375 -0.000610 0.003465 0.003566 3 H -0.000327 0.002652 0.002982 -0.000079 -0.000079 -0.002485 4 H -0.000010 0.000034 -0.002372 0.003463 -0.000610 -0.002735 5 C 0.390384 0.392262 -0.035870 0.004409 -0.006397 -0.041985 6 H -0.022549 -0.023618 -0.004459 0.000242 -0.000145 -0.002110 7 H 0.504173 -0.025706 -0.002004 -0.000073 0.003429 0.003393 8 H -0.025706 0.502156 0.003413 -0.000114 -0.000054 -0.002685 9 C -0.002004 0.003413 4.692665 0.389505 0.389493 -0.035869 10 H -0.000073 -0.000114 0.389505 0.560753 -0.045120 -0.006388 11 H 0.003429 -0.000054 0.389493 -0.045120 0.560756 0.004405 12 C 0.003393 -0.002685 -0.035869 -0.006388 0.004405 4.917746 13 H 0.000026 0.002574 0.003412 -0.000054 -0.000114 0.392268 14 H -0.000172 0.000025 -0.002006 0.003426 -0.000073 0.390385 15 H 0.000033 -0.000348 -0.004470 -0.000149 0.000244 0.392742 16 N -0.027072 -0.027001 0.224867 -0.033417 -0.033406 0.228856 17 O -0.000641 0.000151 0.238613 -0.036221 -0.036222 -0.000069 18 H -0.000015 -0.000001 -0.017358 -0.002131 -0.002131 0.000084 13 14 15 16 17 18 1 C -0.002702 -0.002435 0.003107 0.237709 0.001505 -0.000100 2 H 0.000033 -0.000009 -0.000152 -0.027034 -0.000009 -0.000002 3 H 0.002647 -0.000329 0.000019 -0.025330 -0.000049 0.000002 4 H -0.000359 0.002794 0.000001 -0.027035 -0.000009 -0.000002 5 C -0.002679 0.003393 -0.002117 0.228779 -0.000019 0.000083 6 H -0.000351 0.000034 0.002477 -0.025397 0.008357 -0.000210 7 H 0.000026 -0.000172 0.000033 -0.027072 -0.000641 -0.000015 8 H 0.002574 0.000025 -0.000348 -0.027001 0.000151 -0.000001 9 C 0.003412 -0.002006 -0.004470 0.224867 0.238613 -0.017358 10 H -0.000054 0.003426 -0.000149 -0.033417 -0.036221 -0.002131 11 H -0.000114 -0.000073 0.000244 -0.033406 -0.036222 -0.002131 12 C 0.392268 0.390385 0.392742 0.228856 -0.000069 0.000084 13 H 0.502093 -0.025700 -0.023608 -0.027002 0.000150 -0.000001 14 H -0.025700 0.504160 -0.022552 -0.027075 -0.000636 -0.000015 15 H -0.023608 -0.022552 0.466208 -0.025401 0.008395 -0.000211 16 N -0.027002 -0.027075 -0.025401 6.857508 -0.045895 0.003865 17 O 0.000150 -0.000636 0.008395 -0.045895 8.096905 0.298419 18 H -0.000001 -0.000015 -0.000211 0.003865 0.298419 0.361955 Mulliken charges: 1 1 C -0.197233 2 H 0.183216 3 H 0.188847 4 H 0.183223 5 C -0.200181 6 H 0.205734 7 H 0.176775 8 H 0.179323 9 C 0.197511 10 H 0.163343 11 H 0.163340 12 C -0.200356 13 H 0.179366 14 H 0.176787 15 H 0.205782 16 N -0.430520 17 O -0.532724 18 H 0.357769 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358052 5 C 0.361651 9 C 0.524194 12 C 0.361578 16 N -0.430520 17 O -0.174955 Electronic spatial extent (au): = 2532.3739 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.6849 Y= 2.9713 Z= 6.6634 Tot= 15.5083 Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5631 YY= -28.2536 ZZ= -15.8702 XY= -7.9928 XZ= -21.4155 YZ= 0.6853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.4167 YY= -16.4000 ZZ= -4.0166 XY= -7.9928 XZ= -21.4155 YZ= 0.6853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 136.1266 YYY= -74.4524 ZZZ= -92.3524 XYY= 74.9366 XXY= -4.5044 XXZ= 16.8061 XZZ= 25.8004 YZZ= -37.2700 YYZ= -52.1154 XYZ= -2.4482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.2536 YYYY= -302.4833 ZZZZ= -520.7996 XXXY= 153.7673 XXXZ= 203.0832 YYYX= 192.7634 YYYZ= -127.1572 ZZZX= 176.5214 ZZZY= -179.5665 XXYY= -283.3016 XXZZ= -195.4704 YYZZ= -213.0674 XXYZ= -34.3321 YYXZ= 139.5221 ZZXY= 100.1454 N-N= 2.815053437372D+02 E-N=-1.225374339550D+03 KE= 2.866909606952D+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 0.005788039 0.008221135 0.021454368 2 1 0.006518990 -0.013259674 0.002386440 3 1 0.006639841 0.009384621 -0.008927643 4 1 -0.014647895 0.001680255 0.002375889 5 6 -0.018858685 0.001356065 0.001851206 6 1 0.000437461 0.006270816 0.012637881 7 1 0.001432746 -0.014915981 -0.000075802 8 1 0.000617848 0.007104252 -0.013169365 9 6 0.013568543 0.019243967 0.024744389 10 1 -0.017742746 0.002274364 -0.009684219 11 1 0.008097476 -0.015980947 -0.009702732 12 6 0.007604708 -0.017392542 0.001853712 13 1 0.006483968 0.003032789 -0.013154336 14 1 -0.014553282 -0.003568835 -0.000103647 15 1 0.005726438 0.002536924 0.012645185 16 7 0.002665080 0.003730362 0.002970714 17 8 0.003569832 0.005019121 -0.033045842 18 1 -0.003348363 -0.004736691 0.004943803 ------------------------------------------------------------------- Cartesian Forces: Max 0.033045842 RMS 0.010932838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022732404 RMS 0.008132862 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=-1.96160876D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06545552 RMS(Int)= 0.00175592 Iteration 2 RMS(Cart)= 0.00145319 RMS(Int)= 0.00114131 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00114131 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01467 0.00000 0.03744 0.03744 2.05945 R2 2.02201 0.01392 0.00000 0.03553 0.03553 2.05754 R3 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R4 2.91018 -0.01839 0.00000 -0.06033 -0.06033 2.84985 R5 2.02201 0.01342 0.00000 0.03423 0.03423 2.05624 R6 2.02201 0.01454 0.00000 0.03711 0.03711 2.05912 R7 2.02201 0.01431 0.00000 0.03650 0.03650 2.05851 R8 2.91018 -0.01637 0.00000 -0.05371 -0.05371 2.85647 R9 2.02201 0.01774 0.00000 0.04527 0.04527 2.06728 R10 2.02201 0.01776 0.00000 0.04532 0.04532 2.06733 R11 2.91018 -0.02270 0.00000 -0.07447 -0.07447 2.83571 R12 2.70231 -0.02273 0.00000 -0.05293 -0.05293 2.64938 R13 2.02201 0.01434 0.00000 0.03658 0.03658 2.05858 R14 2.02201 0.01455 0.00000 0.03712 0.03712 2.05913 R15 2.02201 0.01343 0.00000 0.03427 0.03427 2.05627 R16 2.91018 -0.01627 0.00000 -0.05337 -0.05337 2.85681 R17 1.81414 0.00738 0.00000 0.01285 0.01285 1.82699 A1 1.91063 0.00355 0.00000 0.01819 0.01791 1.92854 A2 1.91063 0.00308 0.00000 0.02012 0.02007 1.93070 A3 1.91063 -0.00261 0.00000 -0.01383 -0.01399 1.89664 A4 1.91063 0.00354 0.00000 0.01830 0.01802 1.92866 A5 1.91063 -0.00501 0.00000 -0.02936 -0.02963 1.88100 A6 1.91063 -0.00255 0.00000 -0.01343 -0.01359 1.89704 A7 1.91063 0.00377 0.00000 0.01996 0.01966 1.93029 A8 1.91063 0.00476 0.00000 0.02817 0.02788 1.93851 A9 1.91063 -0.00439 0.00000 -0.02409 -0.02438 1.88626 A10 1.91063 0.00391 0.00000 0.02113 0.02082 1.93146 A11 1.91063 -0.00349 0.00000 -0.02026 -0.02055 1.89008 A12 1.91063 -0.00456 0.00000 -0.02490 -0.02519 1.88544 A13 1.91063 0.00227 0.00000 0.03301 0.02852 1.93916 A14 1.91063 -0.00297 0.00000 -0.04222 -0.04124 1.86939 A15 1.91063 0.01307 0.00000 0.07504 0.07056 1.98120 A16 1.91063 -0.00301 0.00000 -0.04257 -0.04161 1.86903 A17 1.91063 0.01307 0.00000 0.07487 0.07036 1.98099 A18 1.91063 -0.02242 0.00000 -0.09814 -0.09829 1.81234 A19 1.91063 0.00385 0.00000 0.02080 0.02050 1.93114 A20 1.91063 0.00470 0.00000 0.02780 0.02751 1.93815 A21 1.91063 -0.00448 0.00000 -0.02446 -0.02473 1.88590 A22 1.91063 0.00372 0.00000 0.01969 0.01939 1.93003 A23 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A24 1.91063 -0.00436 0.00000 -0.02394 -0.02422 1.88642 A25 1.91063 0.00094 0.00000 0.00923 0.00917 1.91980 A26 1.91063 -0.00158 0.00000 -0.01396 -0.01393 1.89671 A27 1.91063 0.00097 0.00000 0.00968 0.00962 1.92025 A28 1.91063 0.00013 0.00000 -0.00296 -0.00294 1.90770 A29 1.91063 -0.00060 0.00000 0.00067 0.00059 1.91122 A30 1.91063 0.00014 0.00000 -0.00265 -0.00262 1.90801 A31 1.91114 -0.00341 0.00000 -0.01900 -0.01900 1.89214 D1 1.04720 -0.00054 0.00000 -0.01058 -0.01056 1.03664 D2 -1.04720 -0.00030 0.00000 -0.00405 -0.00399 -1.05119 D3 -3.14159 -0.00010 0.00000 0.00182 0.00192 -3.13967 D4 -1.04720 -0.00022 0.00000 -0.00642 -0.00646 -1.05366 D5 -3.14159 0.00002 0.00000 0.00011 0.00011 -3.14149 D6 1.04720 0.00022 0.00000 0.00598 0.00602 1.05322 D7 3.14159 0.00007 0.00000 -0.00263 -0.00273 3.13886 D8 1.04720 0.00031 0.00000 0.00390 0.00384 1.05104 D9 -1.04720 0.00051 0.00000 0.00977 0.00975 -1.03744 D10 3.13965 0.00121 0.00000 0.01870 0.01870 -3.12483 D11 -1.04914 -0.00007 0.00000 0.00544 0.00543 -1.04371 D12 1.04526 -0.00019 0.00000 0.00079 0.00079 1.04605 D13 -1.04914 0.00100 0.00000 0.01599 0.01600 -1.03314 D14 1.04526 -0.00028 0.00000 0.00273 0.00272 1.04798 D15 3.13965 -0.00040 0.00000 -0.00192 -0.00192 3.13774 D16 1.04526 0.00086 0.00000 0.01421 0.01422 1.05948 D17 3.13965 -0.00042 0.00000 0.00095 0.00095 3.14060 D18 -1.04914 -0.00054 0.00000 -0.00371 -0.00370 -1.05283 D19 -1.04741 0.00043 0.00000 0.00558 0.00629 -1.04112 D20 3.14138 0.00017 0.00000 0.00464 0.00532 -3.13648 D21 1.04698 0.00074 0.00000 0.00726 0.00799 1.05497 D22 1.04698 -0.00046 0.00000 -0.00591 -0.00663 1.04036 D23 -1.04741 -0.00071 0.00000 -0.00685 -0.00759 -1.05500 D24 3.14138 -0.00015 0.00000 -0.00423 -0.00493 3.13645 D25 3.14138 -0.00003 0.00000 -0.00038 -0.00037 3.14101 D26 1.04698 -0.00028 0.00000 -0.00132 -0.00134 1.04565 D27 -1.04741 0.00028 0.00000 0.00130 0.00133 -1.04608 D28 1.04720 0.00938 0.00000 0.06598 0.07080 1.11800 D29 -1.04720 -0.00940 0.00000 -0.06625 -0.07107 -1.11827 D30 3.14159 0.00001 0.00000 0.00013 0.00013 -3.14146 D31 -1.04736 -0.00085 0.00000 -0.01392 -0.01393 -1.06129 D32 1.04703 0.00053 0.00000 0.00372 0.00371 1.05075 D33 3.14143 0.00040 0.00000 -0.00113 -0.00112 3.14031 D34 1.04703 -0.00098 0.00000 -0.01561 -0.01561 1.03142 D35 3.14143 0.00040 0.00000 0.00203 0.00203 -3.13973 D36 -1.04736 0.00027 0.00000 -0.00281 -0.00281 -1.05017 D37 3.14143 -0.00118 0.00000 -0.01833 -0.01833 3.12310 D38 -1.04736 0.00019 0.00000 -0.00069 -0.00069 -1.04805 D39 1.04703 0.00006 0.00000 -0.00554 -0.00552 1.04151 Item Value Threshold Converged? Maximum Force 0.022732 0.000015 NO RMS Force 0.008133 0.000010 NO Maximum Displacement 0.243834 0.000060 NO RMS Displacement 0.065598 0.000040 NO Predicted change in Energy=-1.068061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180755 0.149285 0.037589 2 1 0 -2.806728 -0.874266 0.049530 3 1 0 -2.803340 0.682981 -0.833165 4 1 0 -4.270424 0.159881 0.049086 5 6 0 -1.165981 0.860770 1.283655 6 1 0 -0.837554 1.365629 2.189882 7 1 0 -0.824394 -0.173915 1.276009 8 1 0 -0.819306 1.386615 0.394883 9 6 0 -3.186569 0.141403 2.481985 10 1 0 -4.279240 0.158677 2.431813 11 1 0 -2.806040 -0.883010 2.431211 12 6 0 -3.181686 2.286663 1.283581 13 1 0 -2.799740 2.789693 0.396015 14 1 0 -4.271064 2.264581 1.273823 15 1 0 -2.816857 2.764061 2.190788 16 7 0 -2.677477 0.861551 1.267904 17 8 0 -2.664076 0.879456 3.553368 18 1 0 -2.954914 0.467781 4.378379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089814 0.000000 3 H 1.088801 1.790022 0.000000 4 H 1.089781 1.792168 1.790067 0.000000 5 C 2.473501 2.688023 2.682067 3.413645 0.000000 6 H 3.406237 3.670952 3.670033 4.221544 1.088115 7 H 2.681525 2.434007 3.016473 3.673129 1.089638 8 H 2.689812 3.029966 2.437128 3.678950 1.089317 9 C 2.444415 2.663212 3.380886 2.663471 2.456881 10 H 2.634210 2.985051 3.621223 2.382743 3.391693 11 H 2.633528 2.381697 3.620564 2.984386 2.654703 12 C 2.474041 3.413934 2.682453 2.689336 2.469056 13 H 2.691727 3.680311 2.439084 3.033015 2.679145 14 H 2.681702 3.673627 3.015804 2.435107 3.407686 15 H 3.406719 4.221671 3.670881 3.671715 2.677835 16 N 1.508074 2.124665 2.112397 2.124933 1.511579 17 O 3.627783 3.920812 4.393139 3.921496 2.719602 18 H 4.358314 4.534532 5.218187 4.535211 3.596114 6 7 8 9 10 6 H 0.000000 7 H 1.790401 0.000000 8 H 1.795215 1.792111 0.000000 9 C 2.664945 2.670894 3.392711 0.000000 10 H 3.655197 3.658204 4.198578 1.093958 0.000000 11 H 2.998259 2.400881 3.639360 1.093984 1.804281 12 C 2.676685 3.407539 2.679685 2.457303 2.655444 13 H 3.015973 3.668698 2.427086 3.393280 3.640829 14 H 3.665552 4.222061 3.668514 2.672764 2.403297 15 H 2.423480 3.665846 3.018749 2.664548 2.997446 16 N 2.118834 2.122774 2.119117 1.500594 2.101038 17 O 2.330588 3.111331 3.692752 1.401993 2.094317 18 H 3.174722 3.817799 4.612301 1.938168 2.374554 11 12 13 14 15 11 H 0.000000 12 C 3.391900 0.000000 13 H 4.198905 1.089356 0.000000 14 H 3.659668 1.089645 1.791950 0.000000 15 H 3.655003 1.088132 1.795037 1.790257 0.000000 16 N 2.100786 1.511759 2.119639 2.123216 2.119123 17 O 2.094200 2.720309 3.692734 3.114050 2.330602 18 H 2.374503 3.596878 4.612437 3.820865 3.174511 16 17 18 16 N 0.000000 17 O 2.285573 0.000000 18 H 3.147551 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): 4.6027145 2.7844714 2.7797588 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3773488171 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.007670 -0.010780 -0.032796 Rot= 0.999993 0.003115 -0.002210 0.000007 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392220258 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.001686894 0.002389238 0.002448519 2 1 -0.000197045 -0.000467920 -0.001146604 3 1 -0.000802751 -0.001128033 -0.001635101 4 1 -0.000366703 -0.000345272 -0.001176792 5 6 -0.000601282 0.001383152 -0.000603081 6 1 0.000971838 -0.000807969 -0.000995032 7 1 0.001140293 -0.000115529 -0.000367486 8 1 0.000872851 -0.000382413 -0.000210410 9 6 0.006431520 0.009084301 0.008651696 10 1 -0.001739396 -0.001427335 0.000438187 11 1 -0.000758922 -0.002102306 0.000420407 12 6 0.001488831 -0.000182672 -0.000606508 13 1 -0.000647499 0.000692883 -0.000192682 14 1 -0.000479659 0.001018936 -0.000361006 15 1 -0.001093296 0.000646228 -0.000993452 16 7 0.000058543 0.000157542 -0.007414063 17 8 -0.007077683 -0.009976673 0.000624821 18 1 0.001113464 0.001563841 0.003118586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009976673 RMS 0.002934860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014856723 RMS 0.002607600 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 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4569D-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 --- 0.23964 0.27772 0.28519 0.28519 0.32611 Eigenvalues --- 0.36587 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38450 0.40541 0.55363 RFO step: Lambda=-1.55943962D-03 EMin= 2.29999904D-03 Quartic linear search produced a step of -0.15109. Iteration 1 RMS(Cart)= 0.03171661 RMS(Int)= 0.00044604 Iteration 2 RMS(Cart)= 0.00051418 RMS(Int)= 0.00018624 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00036 -0.00566 0.01009 0.00443 2.06388 R2 2.05754 0.00048 -0.00537 0.00988 0.00451 2.06205 R3 2.05939 0.00035 -0.00565 0.01006 0.00441 2.06380 R4 2.84985 0.00091 0.00912 -0.01254 -0.00342 2.84643 R5 2.05624 -0.00091 -0.00517 0.00641 0.00124 2.05748 R6 2.05912 0.00047 -0.00561 0.01027 0.00466 2.06378 R7 2.05851 0.00026 -0.00552 0.00964 0.00413 2.06264 R8 2.85647 0.00236 0.00811 -0.00658 0.00153 2.85800 R9 2.06728 0.00170 -0.00684 0.01507 0.00823 2.07551 R10 2.06733 0.00168 -0.00685 0.01505 0.00820 2.07553 R11 2.83571 0.01278 0.01125 0.01901 0.03026 2.86597 R12 2.64938 -0.00379 0.00800 -0.02085 -0.01285 2.63653 R13 2.05858 0.00025 -0.00553 0.00963 0.00411 2.06269 R14 2.05913 0.00046 -0.00561 0.01024 0.00463 2.06376 R15 2.05627 -0.00091 -0.00518 0.00643 0.00125 2.05752 R16 2.85681 0.00227 0.00806 -0.00676 0.00131 2.85812 R17 1.82699 0.00166 -0.00194 0.00565 0.00371 1.83070 A1 1.92854 -0.00175 -0.00271 -0.00451 -0.00720 1.92134 A2 1.93070 -0.00107 -0.00303 -0.00011 -0.00315 1.92755 A3 1.89664 0.00107 0.00211 0.00183 0.00396 1.90060 A4 1.92866 -0.00177 -0.00272 -0.00460 -0.00730 1.92135 A5 1.88100 0.00262 0.00448 0.00564 0.01013 1.89113 A6 1.89704 0.00110 0.00205 0.00213 0.00419 1.90124 A7 1.93029 -0.00116 -0.00297 -0.00004 -0.00298 1.92731 A8 1.93851 -0.00091 -0.00421 0.00446 0.00028 1.93879 A9 1.88626 0.00171 0.00368 0.00364 0.00735 1.89361 A10 1.93146 -0.00120 -0.00315 -0.00347 -0.00657 1.92488 A11 1.89008 0.00102 0.00311 -0.00110 0.00204 1.89212 A12 1.88544 0.00071 0.00381 -0.00353 0.00031 1.88575 A13 1.93916 0.00014 -0.00431 -0.01425 -0.01817 1.92099 A14 1.86939 -0.00279 0.00623 -0.01859 -0.01275 1.85664 A15 1.98120 -0.00416 -0.01066 0.00729 -0.00277 1.97842 A16 1.86903 -0.00281 0.00629 -0.01885 -0.01295 1.85608 A17 1.98099 -0.00414 -0.01063 0.00736 -0.00266 1.97833 A18 1.81234 0.01486 0.01485 0.03693 0.05166 1.86401 A19 1.93114 -0.00118 -0.00310 -0.00342 -0.00647 1.92466 A20 1.93815 -0.00091 -0.00416 0.00432 0.00019 1.93834 A21 1.88590 0.00071 0.00374 -0.00340 0.00037 1.88627 A22 1.93003 -0.00116 -0.00293 -0.00012 -0.00302 1.92701 A23 1.89046 0.00101 0.00305 -0.00105 0.00203 1.89249 A24 1.88642 0.00171 0.00366 0.00363 0.00732 1.89374 A25 1.91980 -0.00062 -0.00138 -0.00949 -0.01085 1.90895 A26 1.89671 -0.00049 0.00210 -0.00935 -0.00715 1.88956 A27 1.92025 -0.00061 -0.00145 -0.00928 -0.01071 1.90954 A28 1.90770 0.00092 0.00044 0.01298 0.01331 1.92101 A29 1.91122 -0.00007 -0.00009 0.00245 0.00212 1.91334 A30 1.90801 0.00090 0.00040 0.01293 0.01321 1.92122 A31 1.89214 0.00596 0.00287 0.02621 0.02908 1.92122 D1 1.03664 0.00045 0.00160 0.00361 0.00520 1.04184 D2 -1.05119 0.00001 0.00060 -0.00085 -0.00026 -1.05145 D3 -3.13967 -0.00042 -0.00029 -0.00537 -0.00567 3.13785 D4 -1.05366 0.00044 0.00098 0.00475 0.00573 -1.04793 D5 -3.14149 0.00000 -0.00002 0.00029 0.00027 -3.14122 D6 1.05322 -0.00043 -0.00091 -0.00423 -0.00514 1.04808 D7 3.13886 0.00044 0.00041 0.00581 0.00623 -3.13809 D8 1.05104 -0.00001 -0.00058 0.00135 0.00078 1.05182 D9 -1.03744 -0.00044 -0.00147 -0.00316 -0.00463 -1.04207 D10 -3.12483 -0.00019 -0.00283 0.01675 0.01394 -3.11089 D11 -1.04371 -0.00060 -0.00082 0.00751 0.00668 -1.03703 D12 1.04605 0.00101 -0.00012 0.03268 0.03256 1.07861 D13 -1.03314 -0.00002 -0.00242 0.01814 0.01575 -1.01740 D14 1.04798 -0.00044 -0.00041 0.00891 0.00849 1.05647 D15 3.13774 0.00117 0.00029 0.03407 0.03437 -3.11108 D16 1.05948 -0.00047 -0.00215 0.01136 0.00922 1.06870 D17 3.14060 -0.00089 -0.00014 0.00213 0.00196 -3.14062 D18 -1.05283 0.00072 0.00056 0.02729 0.02785 -1.02499 D19 -1.04112 0.00139 -0.00095 0.01851 0.01736 -1.02376 D20 -3.13648 0.00189 -0.00080 0.02795 0.02701 -3.10947 D21 1.05497 0.00089 -0.00121 0.00929 0.00782 1.06280 D22 1.04036 -0.00139 0.00100 -0.01783 -0.01663 1.02373 D23 -1.05500 -0.00088 0.00115 -0.00838 -0.00698 -1.06198 D24 3.13645 -0.00189 0.00074 -0.02705 -0.02617 3.11029 D25 3.14101 0.00000 0.00006 0.00031 0.00036 3.14137 D26 1.04565 0.00051 0.00020 0.00975 0.01001 1.05566 D27 -1.04608 -0.00050 -0.00020 -0.00891 -0.00918 -1.05526 D28 1.11800 -0.00361 -0.01070 -0.00343 -0.01499 1.10301 D29 -1.11827 0.00361 0.01074 0.00357 0.01516 -1.10311 D30 -3.14146 0.00001 -0.00002 0.00021 0.00019 -3.14127 D31 -1.06129 0.00047 0.00210 -0.01185 -0.00976 -1.07104 D32 1.05075 -0.00074 -0.00056 -0.02791 -0.02847 1.02228 D33 3.14031 0.00088 0.00017 -0.00271 -0.00252 3.13778 D34 1.03142 0.00003 0.00236 -0.01848 -0.01613 1.01529 D35 -3.13973 -0.00118 -0.00031 -0.03454 -0.03485 3.10861 D36 -1.05017 0.00044 0.00042 -0.00934 -0.00890 -1.05907 D37 3.12310 0.00019 0.00277 -0.01715 -0.01439 3.10871 D38 -1.04805 -0.00102 0.00010 -0.03321 -0.03311 -1.08116 D39 1.04151 0.00060 0.00083 -0.00801 -0.00716 1.03435 Item Value Threshold Converged? Maximum Force 0.014857 0.000015 NO RMS Force 0.002608 0.000010 NO Maximum Displacement 0.113650 0.000060 NO RMS Displacement 0.031519 0.000040 NO Predicted change in Energy=-1.085663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178353 0.152788 0.054103 2 1 0 -2.805272 -0.873582 0.067699 3 1 0 -2.809549 0.673869 -0.830856 4 1 0 -4.270358 0.161874 0.066822 5 6 0 -1.157014 0.870713 1.265049 6 1 0 -0.804804 1.366561 2.168102 7 1 0 -0.813861 -0.165796 1.240792 8 1 0 -0.824043 1.400637 0.370799 9 6 0 -3.182632 0.146929 2.503734 10 1 0 -4.278642 0.155473 2.433199 11 1 0 -2.808494 -0.883262 2.432729 12 6 0 -3.175252 2.298361 1.265268 13 1 0 -2.784575 2.790204 0.372577 14 1 0 -4.266815 2.277152 1.238608 15 1 0 -2.827108 2.794870 2.169561 16 7 0 -2.669369 0.873057 1.275160 17 8 0 -2.694416 0.837292 3.613509 18 1 0 -2.995589 0.410694 4.429482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092159 0.000000 3 H 1.091190 1.789420 0.000000 4 H 1.092117 1.794059 1.789394 0.000000 5 C 2.463253 2.681970 2.676273 3.410442 0.000000 6 H 3.402348 3.664943 3.673224 4.228087 1.088771 7 H 2.664686 2.417195 2.996587 3.665099 1.092105 8 H 2.683319 3.031371 2.431954 3.674783 1.091501 9 C 2.449642 2.667979 3.396520 2.668691 2.482203 10 H 2.621210 2.970751 3.616770 2.366400 3.408915 11 H 2.620698 2.365052 3.616026 2.971005 2.677179 12 C 2.463821 3.410613 2.677023 2.683302 2.472137 13 H 2.685600 3.676508 2.434697 3.034660 2.670189 14 H 2.664718 3.665278 2.996135 2.418160 3.413155 15 H 3.402812 4.227983 3.674433 3.665673 2.703652 16 N 1.506264 2.127717 2.120054 2.128152 1.512390 17 O 3.656790 3.938547 4.448859 3.939388 2.807131 18 H 4.386782 4.550905 5.270202 4.551895 3.688578 6 7 8 9 10 6 H 0.000000 7 H 1.791118 0.000000 8 H 1.797729 1.791844 0.000000 9 C 2.693366 2.702573 3.418207 0.000000 10 H 3.688437 3.678282 4.211672 1.098311 0.000000 11 H 3.024319 2.431879 3.661393 1.098324 1.800085 12 C 2.702292 3.413039 2.670986 2.482440 2.678339 13 H 3.028228 3.657246 2.403037 3.418652 3.663360 14 H 3.698467 4.229763 3.657055 2.704412 2.434894 15 H 2.475840 3.698827 3.031782 2.692519 3.023719 16 N 2.125440 2.126807 2.121659 1.516607 2.108493 17 O 2.437203 3.189429 3.785607 1.395191 2.089924 18 H 3.290450 3.906408 4.708344 1.952706 2.386736 11 12 13 14 15 11 H 0.000000 12 C 3.408841 0.000000 13 H 4.211787 1.091529 0.000000 14 H 3.679788 1.092095 1.791721 0.000000 15 H 3.687582 1.088793 1.797493 1.790939 0.000000 16 N 2.108075 1.512450 2.122117 2.127123 2.125606 17 O 2.089871 2.807162 3.784922 3.191519 2.436125 18 H 2.386703 3.688877 4.707979 3.909138 3.289365 16 17 18 16 N 0.000000 17 O 2.338757 0.000000 18 H 3.204676 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): 4.5735337 2.7205072 2.7113708 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6492471963 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.005351 0.007567 0.024159 Rot= 0.999998 -0.001654 0.001189 0.000003 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393038405 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.000493162 -0.000704568 0.000195054 2 1 -0.000724100 0.000951455 -0.000700836 3 1 -0.000658479 -0.000932448 0.000484566 4 1 0.001139837 -0.000363323 -0.000697350 5 6 -0.000174912 -0.000108205 0.000580898 6 1 0.000115818 -0.000372234 -0.000580398 7 1 0.000187142 0.001254691 0.000070719 8 1 0.000298462 -0.000643030 0.001256055 9 6 0.000547819 0.000769405 0.005648569 10 1 0.000681869 -0.000392097 -0.000047359 11 1 -0.000593382 0.000511999 -0.000033457 12 6 -0.000042482 -0.000215892 0.000584572 13 1 -0.000710910 0.000053904 0.001258393 14 1 0.001118988 0.000584666 0.000075066 15 1 -0.000395369 -0.000000660 -0.000578050 16 7 0.000639064 0.000958718 -0.001343464 17 8 -0.001320217 -0.001887003 -0.005160392 18 1 0.000384015 0.000534623 -0.001012585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005648569 RMS 0.001260865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005903782 RMS 0.001037218 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= -8.18D-04 DEPred=-1.09D-03 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9220D-01 Trust test= 7.54D-01 RLast= 1.31D-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 --- 0.04737 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 --- 0.15497 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16396 Eigenvalues --- 0.26571 0.27723 0.28519 0.28593 0.31280 Eigenvalues --- 0.36866 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37294 Eigenvalues --- 0.38447 0.45409 0.55871 RFO step: Lambda=-2.34110711D-04 EMin= 2.28896386D-03 Quartic linear search produced a step of -0.17101. Iteration 1 RMS(Cart)= 0.01078403 RMS(Int)= 0.00005568 Iteration 2 RMS(Cart)= 0.00006508 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06388 -0.00115 -0.00076 -0.00131 -0.00207 2.06182 R2 2.06205 -0.00106 -0.00077 -0.00108 -0.00186 2.06019 R3 2.06380 -0.00115 -0.00075 -0.00131 -0.00207 2.06173 R4 2.84643 0.00133 0.00058 0.00304 0.00362 2.85005 R5 2.05748 -0.00061 -0.00021 -0.00111 -0.00132 2.05616 R6 2.06378 -0.00113 -0.00080 -0.00120 -0.00199 2.06179 R7 2.06264 -0.00125 -0.00071 -0.00162 -0.00232 2.06032 R8 2.85800 0.00042 -0.00026 0.00192 0.00166 2.85966 R9 2.07551 -0.00068 -0.00141 0.00082 -0.00058 2.07492 R10 2.07553 -0.00068 -0.00140 0.00081 -0.00059 2.07494 R11 2.86597 -0.00017 -0.00517 0.00905 0.00388 2.86985 R12 2.63653 -0.00590 0.00220 -0.01525 -0.01305 2.62348 R13 2.06269 -0.00126 -0.00070 -0.00163 -0.00234 2.06035 R14 2.06376 -0.00113 -0.00079 -0.00121 -0.00200 2.06176 R15 2.05752 -0.00061 -0.00021 -0.00109 -0.00130 2.05622 R16 2.85812 0.00040 -0.00022 0.00179 0.00157 2.85969 R17 1.83070 -0.00121 -0.00063 -0.00067 -0.00130 1.82940 A1 1.92134 -0.00074 0.00123 -0.00615 -0.00493 1.91641 A2 1.92755 -0.00078 0.00054 -0.00462 -0.00409 1.92346 A3 1.90060 0.00085 -0.00068 0.00565 0.00497 1.90556 A4 1.92135 -0.00074 0.00125 -0.00619 -0.00494 1.91641 A5 1.89113 0.00061 -0.00173 0.00610 0.00437 1.89550 A6 1.90124 0.00085 -0.00072 0.00568 0.00495 1.90619 A7 1.92731 -0.00049 0.00051 -0.00417 -0.00366 1.92365 A8 1.93879 -0.00055 -0.00005 -0.00314 -0.00320 1.93559 A9 1.89361 0.00018 -0.00126 0.00284 0.00158 1.89519 A10 1.92488 -0.00062 0.00112 -0.00428 -0.00317 1.92171 A11 1.89212 0.00065 -0.00035 0.00412 0.00376 1.89588 A12 1.88575 0.00091 -0.00005 0.00518 0.00512 1.89087 A13 1.92099 -0.00067 0.00311 -0.00528 -0.00214 1.91885 A14 1.85664 0.00125 0.00218 0.00061 0.00284 1.85949 A15 1.97842 0.00136 0.00047 0.00294 0.00343 1.98185 A16 1.85608 0.00126 0.00221 0.00061 0.00287 1.85895 A17 1.97833 0.00134 0.00046 0.00281 0.00328 1.98161 A18 1.86401 -0.00469 -0.00883 -0.00180 -0.01060 1.85340 A19 1.92466 -0.00061 0.00111 -0.00425 -0.00315 1.92151 A20 1.93834 -0.00055 -0.00003 -0.00317 -0.00321 1.93513 A21 1.88627 0.00089 -0.00006 0.00507 0.00500 1.89128 A22 1.92701 -0.00050 0.00052 -0.00417 -0.00365 1.92336 A23 1.89249 0.00064 -0.00035 0.00406 0.00371 1.89620 A24 1.89374 0.00021 -0.00125 0.00297 0.00171 1.89545 A25 1.90895 0.00040 0.00186 0.00480 0.00666 1.91561 A26 1.88956 0.00031 0.00122 0.00177 0.00301 1.89256 A27 1.90954 0.00039 0.00183 0.00482 0.00665 1.91619 A28 1.92101 -0.00056 -0.00228 -0.00500 -0.00729 1.91372 A29 1.91334 0.00002 -0.00036 -0.00128 -0.00168 1.91166 A30 1.92122 -0.00055 -0.00226 -0.00495 -0.00723 1.91400 A31 1.92122 0.00002 -0.00497 0.00886 0.00388 1.92510 D1 1.04184 -0.00029 -0.00089 -0.00243 -0.00333 1.03851 D2 -1.05145 -0.00003 0.00004 -0.00024 -0.00020 -1.05165 D3 3.13785 0.00022 0.00097 0.00188 0.00285 3.14070 D4 -1.04793 -0.00025 -0.00098 -0.00185 -0.00284 -1.05077 D5 -3.14122 0.00000 -0.00005 0.00034 0.00029 -3.14092 D6 1.04808 0.00025 0.00088 0.00246 0.00335 1.05143 D7 -3.13809 -0.00022 -0.00107 -0.00125 -0.00232 -3.14041 D8 1.05182 0.00004 -0.00013 0.00094 0.00081 1.05262 D9 -1.04207 0.00029 0.00079 0.00306 0.00386 -1.03821 D10 -3.11089 0.00020 -0.00238 -0.00139 -0.00377 -3.11466 D11 -1.03703 0.00048 -0.00114 0.00070 -0.00045 -1.03748 D12 1.07861 -0.00054 -0.00557 -0.00946 -0.01503 1.06358 D13 -1.01740 0.00008 -0.00269 -0.00239 -0.00508 -1.02248 D14 1.05647 0.00037 -0.00145 -0.00030 -0.00176 1.05471 D15 -3.11108 -0.00065 -0.00588 -0.01046 -0.01634 -3.12742 D16 1.06870 0.00023 -0.00158 -0.00225 -0.00382 1.06487 D17 -3.14062 0.00051 -0.00034 -0.00017 -0.00050 -3.14113 D18 -1.02499 -0.00051 -0.00476 -0.01032 -0.01508 -1.04007 D19 -1.02376 -0.00022 -0.00297 0.00182 -0.00113 -1.02489 D20 -3.10947 -0.00057 -0.00462 -0.00216 -0.00676 -3.11623 D21 1.06280 0.00012 -0.00134 0.00585 0.00452 1.06732 D22 1.02373 0.00022 0.00284 -0.00365 -0.00082 1.02290 D23 -1.06198 -0.00012 0.00119 -0.00764 -0.00645 -1.06843 D24 3.11029 0.00057 0.00447 0.00037 0.00483 3.11512 D25 3.14137 -0.00001 -0.00006 -0.00099 -0.00105 3.14032 D26 1.05566 -0.00035 -0.00171 -0.00497 -0.00668 1.04898 D27 -1.05526 0.00034 0.00157 0.00304 0.00460 -1.05066 D28 1.10301 0.00070 0.00256 -0.00109 0.00149 1.10451 D29 -1.10311 -0.00069 -0.00259 0.00131 -0.00131 -1.10442 D30 -3.14127 0.00000 -0.00003 0.00015 0.00011 -3.14116 D31 -1.07104 -0.00022 0.00167 0.00242 0.00408 -1.06696 D32 1.02228 0.00052 0.00487 0.01048 0.01535 1.03762 D33 3.13778 -0.00051 0.00043 0.00030 0.00073 3.13851 D34 1.01529 -0.00009 0.00276 0.00252 0.00528 1.02057 D35 3.10861 0.00065 0.00596 0.01058 0.01654 3.12515 D36 -1.05907 -0.00038 0.00152 0.00039 0.00192 -1.05715 D37 3.10871 -0.00020 0.00246 0.00157 0.00403 3.11274 D38 -1.08116 0.00054 0.00566 0.00964 0.01529 -1.06586 D39 1.03435 -0.00049 0.00122 -0.00055 0.00068 1.03502 Item Value Threshold Converged? Maximum Force 0.005904 0.000015 NO RMS Force 0.001037 0.000010 NO Maximum Displacement 0.034009 0.000060 NO RMS Displacement 0.010793 0.000040 NO Predicted change in Energy=-1.441685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180265 0.149871 0.046661 2 1 0 -2.809878 -0.876368 0.055142 3 1 0 -2.813367 0.667632 -0.839827 4 1 0 -4.271242 0.156819 0.053737 5 6 0 -1.158056 0.869540 1.271504 6 1 0 -0.811897 1.369028 2.174050 7 1 0 -0.810209 -0.164454 1.255780 8 1 0 -0.813744 1.394397 0.380061 9 6 0 -3.183713 0.145726 2.502176 10 1 0 -4.279707 0.153512 2.436275 11 1 0 -2.811817 -0.885201 2.435029 12 6 0 -3.176333 2.297009 1.271347 13 1 0 -2.794215 2.797542 0.381297 14 1 0 -4.267098 2.280888 1.253168 15 1 0 -2.822851 2.789425 2.174977 16 7 0 -2.671322 0.870481 1.269898 17 8 0 -2.688756 0.843559 3.595512 18 1 0 -2.981677 0.428432 4.419548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091066 0.000000 3 H 1.090207 1.784634 0.000000 4 H 1.091023 1.789710 1.784597 0.000000 5 C 2.471335 2.693743 2.690454 3.418020 0.000000 6 H 3.409002 3.677431 3.685281 4.234649 1.088073 7 H 2.679166 2.438653 3.016053 3.677890 1.091050 8 H 2.694516 3.040805 2.452510 3.686784 1.090273 9 C 2.455521 2.678134 3.402723 2.679123 2.478255 10 H 2.630407 2.981752 3.625923 2.382556 3.407946 11 H 2.628960 2.379904 3.624359 2.980987 2.677281 12 C 2.471856 3.418152 2.691407 2.694776 2.472066 13 H 2.696512 3.688392 2.455205 3.043407 2.680798 14 H 2.679197 3.677909 3.016050 2.439329 3.414437 15 H 3.409504 4.234608 3.686616 3.678059 2.696991 16 N 1.508181 2.132207 2.124209 2.132629 1.513267 17 O 3.649264 3.937897 4.440575 3.939549 2.782936 18 H 4.386248 4.558514 5.267501 4.560379 3.664744 6 7 8 9 10 6 H 0.000000 7 H 1.787398 0.000000 8 H 1.794169 1.787991 0.000000 9 C 2.688800 2.698747 3.417499 0.000000 10 H 3.684012 3.678599 4.216718 1.098001 0.000000 11 H 3.024787 2.432394 3.662206 1.098010 1.798229 12 C 2.695659 3.414321 2.681590 2.478510 2.677512 13 H 3.030544 3.670752 2.427155 3.417889 3.663403 14 H 3.690246 4.234357 3.670672 2.700493 2.434262 15 H 2.462003 3.690671 3.033865 2.688201 3.023035 16 N 2.126852 2.129561 2.125298 1.518658 2.112199 17 O 2.412316 3.165339 3.762740 1.388286 2.085934 18 H 3.261123 3.882810 4.685133 1.948604 2.386175 11 12 13 14 15 11 H 0.000000 12 C 3.407857 0.000000 13 H 4.216720 1.090292 0.000000 14 H 3.679505 1.091035 1.787869 0.000000 15 H 3.683833 1.088104 1.793927 1.787230 0.000000 16 N 2.111798 1.513282 2.125625 2.129796 2.127082 17 O 2.085779 2.784240 3.763024 3.169172 2.412943 18 H 2.385959 3.666147 4.685647 3.887140 3.261535 16 17 18 16 N 0.000000 17 O 2.325835 0.000000 18 H 3.195625 0.968074 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): 4.5684288 2.7336760 2.7235373 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8944773550 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000934 -0.001050 -0.006383 Rot= 1.000000 0.000162 -0.000170 -0.000014 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393193103 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000068723 0.000091733 0.000290113 2 1 -0.000038404 0.000371033 0.000138530 3 1 -0.000032146 -0.000042629 0.000316853 4 1 0.000363459 0.000078803 0.000136109 5 6 -0.000066276 -0.000156006 -0.000113391 6 1 -0.000163626 -0.000141274 -0.000213536 7 1 -0.000154777 0.000325743 -0.000065779 8 1 -0.000127292 -0.000085246 0.000307787 9 6 -0.000090374 -0.000159234 0.001693909 10 1 0.000320350 -0.000189013 -0.000323921 11 1 -0.000275898 0.000237003 -0.000320007 12 6 -0.000117664 -0.000136179 -0.000116974 13 1 -0.000049166 -0.000135102 0.000311415 14 1 0.000353115 -0.000032096 -0.000064827 15 1 -0.000080998 -0.000201239 -0.000205076 16 7 0.000196077 0.000300526 -0.001073308 17 8 -0.000359017 -0.000480319 -0.000305683 18 1 0.000253913 0.000353495 -0.000392213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693909 RMS 0.000353366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075128 RMS 0.000238368 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 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 8.4853D-01 1.5740D-01 Trust test= 1.07D+00 RLast= 5.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04702 0.04845 0.04998 0.05618 0.05752 Eigenvalues --- 0.05844 0.05867 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 0.17408 Eigenvalues --- 0.24937 0.27651 0.28519 0.28831 0.33666 Eigenvalues --- 0.36893 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37265 Eigenvalues --- 0.37671 0.43215 0.55416 RFO step: Lambda=-3.16988673D-05 EMin= 2.28559325D-03 Quartic linear search produced a step of 0.03591. Iteration 1 RMS(Cart)= 0.00817894 RMS(Int)= 0.00005562 Iteration 2 RMS(Cart)= 0.00005731 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06182 -0.00036 -0.00007 -0.00096 -0.00104 2.06078 R2 2.06019 -0.00029 -0.00007 -0.00075 -0.00081 2.05938 R3 2.06173 -0.00036 -0.00007 -0.00096 -0.00104 2.06070 R4 2.85005 -0.00108 0.00013 -0.00389 -0.00376 2.84628 R5 2.05616 -0.00030 -0.00005 -0.00085 -0.00090 2.05526 R6 2.06179 -0.00035 -0.00007 -0.00093 -0.00100 2.06078 R7 2.06032 -0.00033 -0.00008 -0.00091 -0.00099 2.05932 R8 2.85966 -0.00051 0.00006 -0.00174 -0.00168 2.85798 R9 2.07492 -0.00030 -0.00002 -0.00058 -0.00060 2.07432 R10 2.07494 -0.00030 -0.00002 -0.00058 -0.00060 2.07434 R11 2.86985 0.00045 0.00014 0.00292 0.00306 2.87291 R12 2.62348 -0.00065 -0.00047 -0.00276 -0.00323 2.62025 R13 2.06035 -0.00033 -0.00008 -0.00090 -0.00099 2.05937 R14 2.06176 -0.00035 -0.00007 -0.00093 -0.00100 2.06075 R15 2.05622 -0.00029 -0.00005 -0.00083 -0.00088 2.05534 R16 2.85969 -0.00051 0.00006 -0.00175 -0.00170 2.85799 R17 1.82940 -0.00056 -0.00005 -0.00100 -0.00104 1.82835 A1 1.91641 0.00016 -0.00018 0.00054 0.00037 1.91678 A2 1.92346 0.00017 -0.00015 0.00075 0.00060 1.92406 A3 1.90556 -0.00018 0.00018 -0.00082 -0.00065 1.90492 A4 1.91641 0.00015 -0.00018 0.00054 0.00036 1.91677 A5 1.89550 -0.00014 0.00016 -0.00028 -0.00012 1.89537 A6 1.90619 -0.00017 0.00018 -0.00075 -0.00058 1.90561 A7 1.92365 0.00007 -0.00013 0.00027 0.00014 1.92379 A8 1.93559 0.00003 -0.00011 -0.00014 -0.00025 1.93534 A9 1.89519 -0.00010 0.00006 -0.00034 -0.00029 1.89490 A10 1.92171 0.00004 -0.00011 -0.00004 -0.00015 1.92156 A11 1.89588 -0.00004 0.00014 0.00009 0.00022 1.89611 A12 1.89087 -0.00001 0.00018 0.00016 0.00034 1.89121 A13 1.91885 -0.00013 -0.00008 -0.00232 -0.00241 1.91644 A14 1.85949 -0.00007 0.00010 -0.00199 -0.00189 1.85760 A15 1.98185 0.00038 0.00012 0.00330 0.00342 1.98527 A16 1.85895 -0.00007 0.00010 -0.00191 -0.00181 1.85714 A17 1.98161 0.00039 0.00012 0.00345 0.00357 1.98518 A18 1.85340 -0.00057 -0.00038 -0.00121 -0.00159 1.85181 A19 1.92151 0.00003 -0.00011 -0.00007 -0.00019 1.92132 A20 1.93513 0.00003 -0.00012 -0.00020 -0.00032 1.93482 A21 1.89128 0.00001 0.00018 0.00030 0.00048 1.89175 A22 1.92336 0.00007 -0.00013 0.00022 0.00009 1.92345 A23 1.89620 -0.00003 0.00013 0.00019 0.00032 1.89652 A24 1.89545 -0.00011 0.00006 -0.00043 -0.00037 1.89508 A25 1.91561 -0.00003 0.00024 -0.00036 -0.00012 1.91549 A26 1.89256 0.00004 0.00011 0.00015 0.00025 1.89282 A27 1.91619 -0.00002 0.00024 -0.00020 0.00004 1.91623 A28 1.91372 -0.00002 -0.00026 0.00001 -0.00026 1.91346 A29 1.91166 0.00005 -0.00006 0.00039 0.00033 1.91199 A30 1.91400 -0.00002 -0.00026 0.00001 -0.00025 1.91374 A31 1.92510 0.00030 0.00014 0.00322 0.00336 1.92846 D1 1.03851 -0.00001 -0.00012 -0.00030 -0.00042 1.03808 D2 -1.05165 0.00000 -0.00001 -0.00019 -0.00020 -1.05184 D3 3.14070 0.00002 0.00010 -0.00017 -0.00007 3.14064 D4 -1.05077 -0.00001 -0.00010 -0.00031 -0.00041 -1.05118 D5 -3.14092 0.00000 0.00001 -0.00020 -0.00019 -3.14111 D6 1.05143 0.00001 0.00012 -0.00018 -0.00006 1.05137 D7 -3.14041 -0.00002 -0.00008 -0.00035 -0.00044 -3.14085 D8 1.05262 0.00000 0.00003 -0.00024 -0.00021 1.05241 D9 -1.03821 0.00001 0.00014 -0.00022 -0.00008 -1.03829 D10 -3.11466 0.00002 -0.00014 0.01590 0.01576 -3.09890 D11 -1.03748 0.00004 -0.00002 0.01586 0.01585 -1.02163 D12 1.06358 0.00003 -0.00054 0.01612 0.01558 1.07917 D13 -1.02248 0.00003 -0.00018 0.01607 0.01589 -1.00659 D14 1.05471 0.00004 -0.00006 0.01604 0.01597 1.07068 D15 -3.12742 0.00004 -0.00059 0.01630 0.01571 -3.11171 D16 1.06487 0.00004 -0.00014 0.01617 0.01603 1.08091 D17 -3.14113 0.00006 -0.00002 0.01614 0.01612 -3.12501 D18 -1.04007 0.00005 -0.00054 0.01640 0.01585 -1.02421 D19 -1.02489 0.00011 -0.00004 0.00435 0.00431 -1.02059 D20 -3.11623 0.00013 -0.00024 0.00469 0.00445 -3.11178 D21 1.06732 0.00010 0.00016 0.00420 0.00436 1.07168 D22 1.02290 -0.00011 -0.00003 -0.00022 -0.00025 1.02265 D23 -1.06843 -0.00009 -0.00023 0.00012 -0.00011 -1.06854 D24 3.11512 -0.00012 0.00017 -0.00037 -0.00020 3.11492 D25 3.14032 0.00000 -0.00004 0.00217 0.00213 -3.14073 D26 1.04898 0.00003 -0.00024 0.00252 0.00228 1.05126 D27 -1.05066 -0.00001 0.00017 0.00202 0.00219 -1.04847 D28 1.10451 0.00024 0.00005 0.00142 0.00148 1.10599 D29 -1.10442 -0.00024 -0.00005 -0.00119 -0.00125 -1.10567 D30 -3.14116 0.00000 0.00000 0.00002 0.00003 -3.14113 D31 -1.06696 -0.00004 0.00015 -0.01662 -0.01647 -1.08343 D32 1.03762 -0.00006 0.00055 -0.01694 -0.01639 1.02124 D33 3.13851 -0.00006 0.00003 -0.01668 -0.01665 3.12186 D34 1.02057 -0.00002 0.00019 -0.01642 -0.01623 1.00433 D35 3.12515 -0.00004 0.00059 -0.01674 -0.01615 3.10900 D36 -1.05715 -0.00004 0.00007 -0.01648 -0.01641 -1.07356 D37 3.11274 -0.00001 0.00014 -0.01630 -0.01615 3.09658 D38 -1.06586 -0.00003 0.00055 -0.01662 -0.01607 -1.08193 D39 1.03502 -0.00004 0.00002 -0.01636 -0.01633 1.01869 Item Value Threshold Converged? Maximum Force 0.001075 0.000015 NO RMS Force 0.000238 0.000010 NO Maximum Displacement 0.033390 0.000060 NO RMS Displacement 0.008178 0.000040 NO Predicted change in Energy=-1.602588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181044 0.149229 0.049079 2 1 0 -2.810401 -0.876323 0.058712 3 1 0 -2.815279 0.666066 -0.837887 4 1 0 -4.271459 0.156386 0.057933 5 6 0 -1.159076 0.868685 1.269476 6 1 0 -0.812289 1.354607 2.178588 7 1 0 -0.811503 -0.164485 1.238111 8 1 0 -0.815325 1.406384 0.386151 9 6 0 -3.182966 0.146100 2.504527 10 1 0 -4.278489 0.150976 2.435891 11 1 0 -2.810647 -0.884270 2.436366 12 6 0 -3.176193 2.295762 1.270116 13 1 0 -2.781745 2.800533 0.388518 14 1 0 -4.266063 2.280107 1.236415 15 1 0 -2.835476 2.783592 2.180553 16 7 0 -2.671452 0.870090 1.269440 17 8 0 -2.688597 0.847427 3.593716 18 1 0 -2.978142 0.436971 4.420631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 H 1.089776 1.784062 0.000000 4 H 1.090474 1.789184 1.784021 0.000000 5 C 2.468875 2.690330 2.687944 3.414987 0.000000 6 H 3.405693 3.669247 3.685808 4.230693 1.087596 7 H 2.669633 2.427609 3.002449 3.669751 1.090519 8 H 2.700126 3.049311 2.458893 3.689862 1.089747 9 C 2.455451 2.676969 3.402542 2.677824 2.478631 10 H 2.627025 2.976845 3.622695 2.377974 3.406811 11 H 2.627633 2.377667 3.622747 2.978905 2.676223 12 C 2.469526 3.415176 2.688837 2.691826 2.470892 13 H 2.702605 3.691730 2.461939 3.052876 2.672299 14 H 2.669770 3.670011 3.002104 2.428793 3.412708 15 H 3.406239 4.230581 3.687181 3.670119 2.703192 16 N 1.506189 2.129584 2.122060 2.130057 1.512376 17 O 3.646154 3.934768 4.437121 3.935066 2.782441 18 H 4.385708 4.558423 5.266026 4.559005 3.664035 6 7 8 9 10 6 H 0.000000 7 H 1.786656 0.000000 8 H 1.793188 1.787031 0.000000 9 C 2.680828 2.706310 3.417830 0.000000 10 H 3.678243 3.681601 4.215565 1.097681 0.000000 11 H 3.012051 2.439361 3.664940 1.097692 1.796189 12 C 2.701691 3.412565 2.673216 2.478884 2.678468 13 H 3.028830 3.659918 2.410491 3.418259 3.667714 14 H 3.697674 4.232023 3.659772 2.708356 2.443786 15 H 2.476951 3.698084 3.032753 2.679940 3.012997 16 N 2.125510 2.128553 2.124386 1.520280 2.111942 17 O 2.404236 3.177471 3.756335 1.386576 2.086470 18 H 3.249574 3.896731 4.679164 1.948849 2.389956 11 12 13 14 15 11 H 0.000000 12 C 3.406811 0.000000 13 H 4.215720 1.089770 0.000000 14 H 3.683938 1.090503 1.786889 0.000000 15 H 3.676856 1.087640 1.792920 1.786470 0.000000 16 N 2.111604 1.512384 2.124806 2.128855 2.125681 17 O 2.086415 2.781104 3.754543 3.177710 2.401529 18 H 2.389778 3.663342 4.677920 3.898092 3.247297 16 17 18 16 N 0.000000 17 O 2.324450 0.000000 18 H 3.195569 0.967522 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): 4.5732319 2.7366207 2.7266107 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0457788196 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.001277 -0.002251 -0.000687 Rot= 1.000000 0.000395 -0.000166 0.000026 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393206200 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 -0.000010292 -0.000021203 0.000023945 2 1 -0.000001660 -0.000013938 -0.000009448 3 1 0.000021265 0.000028295 -0.000009947 4 1 -0.000007170 -0.000005756 -0.000008764 5 6 0.000009894 -0.000107443 0.000047113 6 1 -0.000021261 0.000106483 0.000021862 7 1 -0.000040375 -0.000019096 0.000003708 8 1 0.000000732 0.000003318 -0.000017037 9 6 -0.000141421 -0.000169963 0.000142900 10 1 0.000042782 0.000028483 -0.000018409 11 1 0.000021652 0.000052839 -0.000021183 12 6 -0.000106557 -0.000010226 0.000051650 13 1 0.000000300 -0.000014530 -0.000025866 14 1 -0.000013034 -0.000044887 0.000008883 15 1 0.000080707 0.000010324 0.000013996 16 7 0.000129274 0.000181081 -0.000355700 17 8 0.000018260 -0.000011916 0.000191970 18 1 0.000016904 0.000008134 -0.000039672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355700 RMS 0.000080131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265173 RMS 0.000046979 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-1.60D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 8.4853D-01 2.0875D-01 Trust test= 8.17D-01 RLast= 6.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00298 0.01295 Eigenvalues --- 0.04650 0.04827 0.04862 0.05627 0.05752 Eigenvalues --- 0.05848 0.05874 0.05877 0.05902 0.05908 Eigenvalues --- 0.06238 0.10007 0.13353 0.14295 0.14431 Eigenvalues --- 0.15181 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16206 0.17476 Eigenvalues --- 0.23487 0.27417 0.28519 0.28833 0.34311 Eigenvalues --- 0.36670 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37299 Eigenvalues --- 0.37553 0.44423 0.55271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.79491178D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84612 0.15388 Iteration 1 RMS(Cart)= 0.00344561 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000968 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 (Linear) (Quad) (Total) R1 2.06078 0.00001 0.00016 -0.00020 -0.00004 2.06074 R2 2.05938 0.00003 0.00013 -0.00012 0.00001 2.05939 R3 2.06070 0.00001 0.00016 -0.00021 -0.00005 2.06065 R4 2.84628 0.00001 0.00058 -0.00081 -0.00023 2.84605 R5 2.05526 0.00006 0.00014 -0.00006 0.00008 2.05534 R6 2.06078 0.00001 0.00015 -0.00020 -0.00005 2.06073 R7 2.05932 0.00001 0.00015 -0.00019 -0.00004 2.05928 R8 2.85798 -0.00005 0.00026 -0.00055 -0.00029 2.85769 R9 2.07432 -0.00004 0.00009 -0.00020 -0.00011 2.07421 R10 2.07434 -0.00004 0.00009 -0.00021 -0.00012 2.07422 R11 2.87291 0.00027 -0.00047 0.00143 0.00096 2.87388 R12 2.62025 0.00013 0.00050 -0.00066 -0.00016 2.62009 R13 2.05937 0.00002 0.00015 -0.00019 -0.00003 2.05933 R14 2.06075 0.00001 0.00015 -0.00020 -0.00004 2.06071 R15 2.05534 0.00004 0.00013 -0.00009 0.00005 2.05539 R16 2.85799 -0.00004 0.00026 -0.00053 -0.00027 2.85772 R17 1.82835 -0.00004 0.00016 -0.00031 -0.00015 1.82821 A1 1.91678 0.00001 -0.00006 0.00005 -0.00001 1.91677 A2 1.92406 -0.00001 -0.00009 0.00009 0.00000 1.92405 A3 1.90492 0.00002 0.00010 0.00004 0.00014 1.90506 A4 1.91677 0.00001 -0.00006 0.00004 -0.00002 1.91675 A5 1.89537 -0.00004 0.00002 -0.00024 -0.00022 1.89515 A6 1.90561 0.00002 0.00009 0.00002 0.00011 1.90572 A7 1.92379 0.00007 -0.00002 0.00048 0.00046 1.92424 A8 1.93534 0.00000 0.00004 -0.00020 -0.00016 1.93518 A9 1.89490 -0.00005 0.00004 -0.00035 -0.00031 1.89459 A10 1.92156 0.00002 0.00002 0.00010 0.00012 1.92168 A11 1.89611 -0.00005 -0.00003 -0.00014 -0.00017 1.89593 A12 1.89121 0.00001 -0.00005 0.00010 0.00005 1.89126 A13 1.91644 0.00004 0.00037 -0.00036 0.00001 1.91645 A14 1.85760 -0.00007 0.00029 -0.00069 -0.00040 1.85720 A15 1.98527 -0.00003 -0.00053 0.00096 0.00044 1.98571 A16 1.85714 -0.00008 0.00028 -0.00087 -0.00059 1.85655 A17 1.98518 -0.00005 -0.00055 0.00069 0.00014 1.98531 A18 1.85181 0.00018 0.00024 0.00005 0.00030 1.85211 A19 1.92132 0.00003 0.00003 0.00009 0.00012 1.92144 A20 1.93482 0.00001 0.00005 -0.00012 -0.00007 1.93474 A21 1.89175 -0.00002 -0.00007 -0.00004 -0.00011 1.89164 A22 1.92345 0.00005 -0.00001 0.00041 0.00039 1.92384 A23 1.89652 -0.00005 -0.00005 -0.00009 -0.00014 1.89639 A24 1.89508 -0.00003 0.00006 -0.00026 -0.00020 1.89488 A25 1.91549 0.00001 0.00002 0.00024 0.00026 1.91575 A26 1.89282 0.00001 -0.00004 -0.00001 -0.00004 1.89277 A27 1.91623 -0.00001 -0.00001 0.00023 0.00022 1.91645 A28 1.91346 -0.00003 0.00004 -0.00052 -0.00049 1.91298 A29 1.91199 0.00003 -0.00005 0.00037 0.00032 1.91231 A30 1.91374 -0.00001 0.00004 -0.00032 -0.00028 1.91347 A31 1.92846 -0.00001 -0.00052 0.00071 0.00019 1.92865 D1 1.03808 -0.00003 0.00006 -0.00001 0.00006 1.03814 D2 -1.05184 0.00000 0.00003 0.00049 0.00052 -1.05132 D3 3.14064 0.00001 0.00001 0.00074 0.00075 3.14139 D4 -1.05118 -0.00002 0.00006 0.00006 0.00012 -1.05107 D5 -3.14111 0.00001 0.00003 0.00055 0.00058 -3.14053 D6 1.05137 0.00002 0.00001 0.00081 0.00081 1.05218 D7 -3.14085 -0.00002 0.00007 0.00014 0.00020 -3.14064 D8 1.05241 0.00001 0.00003 0.00063 0.00067 1.05308 D9 -1.03829 0.00002 0.00001 0.00089 0.00090 -1.03740 D10 -3.09890 -0.00003 -0.00243 -0.00415 -0.00658 -3.10547 D11 -1.02163 -0.00003 -0.00244 -0.00433 -0.00677 -1.02839 D12 1.07917 -0.00004 -0.00240 -0.00481 -0.00721 1.07195 D13 -1.00659 -0.00001 -0.00245 -0.00386 -0.00631 -1.01289 D14 1.07068 -0.00001 -0.00246 -0.00404 -0.00650 1.06419 D15 -3.11171 -0.00002 -0.00242 -0.00453 -0.00694 -3.11865 D16 1.08091 -0.00001 -0.00247 -0.00377 -0.00623 1.07467 D17 -3.12501 -0.00001 -0.00248 -0.00394 -0.00642 -3.13143 D18 -1.02421 -0.00002 -0.00244 -0.00443 -0.00687 -1.03108 D19 -1.02059 0.00001 -0.00066 -0.00165 -0.00232 -1.02290 D20 -3.11178 0.00001 -0.00068 -0.00164 -0.00232 -3.11410 D21 1.07168 0.00000 -0.00067 -0.00157 -0.00224 1.06944 D22 1.02265 -0.00001 0.00004 -0.00282 -0.00278 1.01987 D23 -1.06854 -0.00001 0.00002 -0.00280 -0.00279 -1.07133 D24 3.11492 -0.00002 0.00003 -0.00273 -0.00270 3.11222 D25 -3.14073 -0.00002 -0.00033 -0.00244 -0.00277 3.13968 D26 1.05126 -0.00001 -0.00035 -0.00243 -0.00278 1.04848 D27 -1.04847 -0.00002 -0.00034 -0.00236 -0.00269 -1.05116 D28 1.10599 0.00000 -0.00023 0.00068 0.00045 1.10644 D29 -1.10567 0.00000 0.00019 -0.00026 -0.00007 -1.10574 D30 -3.14113 0.00001 0.00000 0.00040 0.00039 -3.14074 D31 -1.08343 0.00001 0.00253 0.00335 0.00589 -1.07754 D32 1.02124 0.00003 0.00252 0.00403 0.00655 1.02779 D33 3.12186 0.00001 0.00256 0.00342 0.00598 3.12784 D34 1.00433 0.00000 0.00250 0.00339 0.00589 1.01022 D35 3.10900 0.00003 0.00249 0.00407 0.00655 3.11555 D36 -1.07356 0.00000 0.00253 0.00345 0.00598 -1.06759 D37 3.09658 0.00002 0.00249 0.00368 0.00616 3.10275 D38 -1.08193 0.00005 0.00247 0.00435 0.00682 -1.07511 D39 1.01869 0.00002 0.00251 0.00374 0.00625 1.02494 Item Value Threshold Converged? Maximum Force 0.000265 0.000015 NO RMS Force 0.000047 0.000010 NO Maximum Displacement 0.014944 0.000060 NO RMS Displacement 0.003446 0.000040 NO Predicted change in Energy=-1.597220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180288 0.149764 0.048477 2 1 0 -2.809936 -0.875868 0.058292 3 1 0 -2.813603 0.666618 -0.838105 4 1 0 -4.270681 0.157206 0.056352 5 6 0 -1.159264 0.869078 1.270527 6 1 0 -0.813609 1.361050 2.176863 7 1 0 -0.811875 -0.164312 1.246019 8 1 0 -0.814638 1.401216 0.384206 9 6 0 -3.183640 0.145954 2.504200 10 1 0 -4.279111 0.152934 2.435847 11 1 0 -2.813205 -0.884895 2.434034 12 6 0 -3.176600 2.295899 1.270168 13 1 0 -2.786884 2.799293 0.385705 14 1 0 -4.266602 2.279721 1.242206 15 1 0 -2.830917 2.785167 2.177987 16 7 0 -2.671485 0.870513 1.269084 17 8 0 -2.687181 0.844762 3.593949 18 1 0 -2.976628 0.433734 4.420524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090494 0.000000 3 H 1.089781 1.784042 0.000000 4 H 1.090447 1.789140 1.783992 0.000000 5 C 2.468877 2.690552 2.687779 3.414952 0.000000 6 H 3.405644 3.671167 3.684053 4.230503 1.087639 7 H 2.672476 2.430896 3.006814 3.671787 1.090493 8 H 2.697248 3.045086 2.455513 3.687721 1.089726 9 C 2.455728 2.676984 3.402796 2.678385 2.478498 10 H 2.628109 2.978200 3.623582 2.379513 3.406505 11 H 2.626051 2.375761 3.621337 2.977176 2.676881 12 C 2.469501 3.415142 2.689078 2.691537 2.470923 13 H 2.699721 3.689789 2.459009 3.048073 2.675404 14 H 2.672411 3.671685 3.006825 2.431324 3.412662 15 H 3.406203 4.230452 3.685833 3.671571 2.699871 16 N 1.506067 2.129561 2.121795 2.130012 1.512222 17 O 3.646443 3.934019 4.437434 3.936343 2.780901 18 H 4.385990 4.557621 5.266307 4.560377 3.662624 6 7 8 9 10 6 H 0.000000 7 H 1.786953 0.000000 8 H 1.793107 1.787066 0.000000 9 C 2.683404 2.702693 3.417928 0.000000 10 H 3.679174 3.679410 4.215450 1.097624 0.000000 11 H 3.018078 2.436379 3.663655 1.097631 1.796099 12 C 2.698104 3.412498 2.676612 2.478941 2.677058 13 H 3.028301 3.663844 2.417515 3.418427 3.665112 14 H 3.693332 4.231837 3.663877 2.705254 2.438885 15 H 2.469341 3.693849 3.032879 2.682587 3.015362 16 N 2.125181 2.128272 2.124273 1.520790 2.112041 17 O 2.405194 3.169823 3.757461 1.386490 2.086640 18 H 3.251551 3.888611 4.679967 1.948838 2.390450 11 12 13 14 15 11 H 0.000000 12 C 3.406477 0.000000 13 H 4.215399 1.089752 0.000000 14 H 3.680708 1.090481 1.786928 0.000000 15 H 3.679025 1.087665 1.792879 1.786716 0.000000 16 N 2.111551 1.512239 2.124587 2.128612 2.125423 17 O 2.086384 2.783036 3.758054 3.175591 2.406404 18 H 2.389903 3.665022 4.680987 3.895306 3.252605 16 17 18 16 N 0.000000 17 O 2.325061 0.000000 18 H 3.196164 0.967445 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5736474 2.7362624 2.7263419 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0419019779 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000334 0.001191 -0.000713 Rot= 1.000000 -0.000205 -0.000006 -0.000033 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207463 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 -0.000009980 -0.000008378 -0.000004917 2 1 0.000011074 -0.000024862 -0.000005052 3 1 0.000004675 0.000014563 -0.000018987 4 1 -0.000031008 -0.000008559 -0.000000418 5 6 0.000006504 -0.000013739 0.000029980 6 1 0.000024962 0.000002425 0.000002306 7 1 0.000002569 -0.000013952 -0.000002488 8 1 -0.000001324 0.000036701 -0.000036221 9 6 -0.000068850 -0.000147990 -0.000055868 10 1 0.000004502 0.000032512 0.000020507 11 1 0.000028878 0.000009929 0.000022670 12 6 -0.000020368 -0.000027459 0.000026531 13 1 0.000025826 0.000024632 -0.000026146 14 1 -0.000018623 -0.000010525 -0.000006346 15 1 0.000003775 0.000022666 0.000022337 16 7 0.000035924 0.000055015 -0.000033278 17 8 0.000021454 0.000088262 0.000049929 18 1 -0.000019992 -0.000031243 0.000015461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147990 RMS 0.000034175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082540 RMS 0.000020703 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.26D-06 DEPred=-1.60D-06 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.4853D-01 8.5745D-02 Trust test= 7.91D-01 RLast= 2.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00380 0.01295 Eigenvalues --- 0.04607 0.04854 0.04980 0.05708 0.05769 Eigenvalues --- 0.05838 0.05849 0.05878 0.05904 0.05928 Eigenvalues --- 0.06361 0.10030 0.13354 0.14331 0.14479 Eigenvalues --- 0.15377 0.15899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16019 0.16315 0.17424 Eigenvalues --- 0.22873 0.27625 0.28536 0.28824 0.34494 Eigenvalues --- 0.36441 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37344 Eigenvalues --- 0.37644 0.43693 0.55421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.82425266D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76668 0.19335 0.03997 Iteration 1 RMS(Cart)= 0.00127703 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 0.00003 0.00005 0.00000 0.00006 2.06079 R2 2.05939 0.00002 0.00003 0.00002 0.00005 2.05944 R3 2.06065 0.00003 0.00005 0.00001 0.00007 2.06071 R4 2.84605 0.00005 0.00020 -0.00005 0.00016 2.84621 R5 2.05534 0.00001 0.00002 0.00002 0.00004 2.05538 R6 2.06073 0.00002 0.00005 -0.00002 0.00003 2.06077 R7 2.05928 0.00005 0.00005 0.00005 0.00010 2.05938 R8 2.85769 0.00003 0.00014 -0.00005 0.00008 2.85777 R9 2.07421 0.00000 0.00005 -0.00008 -0.00003 2.07418 R10 2.07422 0.00000 0.00005 -0.00008 -0.00003 2.07419 R11 2.87388 0.00008 -0.00035 0.00054 0.00020 2.87407 R12 2.62009 0.00008 0.00017 0.00008 0.00024 2.62033 R13 2.05933 0.00004 0.00005 0.00005 0.00009 2.05943 R14 2.06071 0.00002 0.00005 -0.00002 0.00003 2.06074 R15 2.05539 0.00003 0.00002 0.00005 0.00007 2.05546 R16 2.85772 0.00001 0.00013 -0.00010 0.00003 2.85775 R17 1.82821 0.00003 0.00008 -0.00004 0.00004 1.82824 A1 1.91677 0.00000 -0.00001 0.00003 0.00001 1.91678 A2 1.92405 -0.00001 -0.00002 0.00000 -0.00003 1.92403 A3 1.90506 0.00001 -0.00001 0.00004 0.00003 1.90508 A4 1.91675 0.00000 -0.00001 0.00002 0.00001 1.91676 A5 1.89515 0.00000 0.00006 -0.00010 -0.00005 1.89511 A6 1.90572 0.00000 0.00000 0.00002 0.00002 1.90574 A7 1.92424 -0.00001 -0.00011 0.00016 0.00004 1.92429 A8 1.93518 -0.00001 0.00005 -0.00009 -0.00004 1.93514 A9 1.89459 0.00004 0.00008 0.00009 0.00018 1.89477 A10 1.92168 0.00001 -0.00002 0.00008 0.00005 1.92173 A11 1.89593 -0.00001 0.00003 -0.00010 -0.00007 1.89587 A12 1.89126 -0.00003 -0.00003 -0.00014 -0.00017 1.89110 A13 1.91645 0.00002 0.00009 0.00021 0.00031 1.91676 A14 1.85720 -0.00001 0.00017 -0.00021 -0.00005 1.85715 A15 1.98571 -0.00003 -0.00024 -0.00011 -0.00035 1.98535 A16 1.85655 0.00001 0.00021 -0.00007 0.00014 1.85669 A17 1.98531 -0.00001 -0.00017 0.00013 -0.00005 1.98527 A18 1.85211 0.00002 -0.00001 0.00002 0.00001 1.85212 A19 1.92144 0.00001 -0.00002 0.00008 0.00006 1.92150 A20 1.93474 -0.00001 0.00003 -0.00010 -0.00007 1.93467 A21 1.89164 0.00000 0.00001 -0.00006 -0.00006 1.89159 A22 1.92384 0.00000 -0.00010 0.00017 0.00008 1.92392 A23 1.89639 -0.00001 0.00002 -0.00009 -0.00007 1.89632 A24 1.89488 0.00002 0.00006 -0.00001 0.00006 1.89493 A25 1.91575 -0.00001 -0.00006 0.00005 -0.00001 1.91574 A26 1.89277 -0.00001 0.00000 -0.00010 -0.00010 1.89267 A27 1.91645 0.00001 -0.00005 0.00006 0.00000 1.91646 A28 1.91298 0.00002 0.00012 0.00001 0.00013 1.91311 A29 1.91231 0.00000 -0.00009 0.00015 0.00006 1.91237 A30 1.91347 -0.00001 0.00007 -0.00016 -0.00009 1.91338 A31 1.92865 -0.00004 -0.00018 -0.00010 -0.00028 1.92837 D1 1.03814 0.00000 0.00000 -0.00074 -0.00073 1.03741 D2 -1.05132 -0.00001 -0.00011 -0.00071 -0.00083 -1.05215 D3 3.14139 0.00000 -0.00017 -0.00049 -0.00066 3.14073 D4 -1.05107 0.00000 -0.00001 -0.00073 -0.00074 -1.05180 D5 -3.14053 -0.00001 -0.00013 -0.00070 -0.00083 -3.14136 D6 1.05218 0.00000 -0.00019 -0.00048 -0.00067 1.05152 D7 -3.14064 0.00000 -0.00003 -0.00070 -0.00073 -3.14138 D8 1.05308 -0.00001 -0.00015 -0.00068 -0.00083 1.05225 D9 -1.03740 0.00000 -0.00021 -0.00046 -0.00066 -1.03806 D10 -3.10547 0.00000 0.00090 -0.00075 0.00015 -3.10532 D11 -1.02839 0.00000 0.00095 -0.00084 0.00011 -1.02829 D12 1.07195 0.00000 0.00106 -0.00094 0.00012 1.07207 D13 -1.01289 0.00001 0.00084 -0.00057 0.00027 -1.01263 D14 1.06419 0.00001 0.00088 -0.00066 0.00022 1.06441 D15 -3.11865 0.00001 0.00099 -0.00076 0.00023 -3.11842 D16 1.07467 0.00000 0.00081 -0.00061 0.00020 1.07487 D17 -3.13143 0.00000 0.00085 -0.00070 0.00015 -3.13128 D18 -1.03108 0.00000 0.00097 -0.00081 0.00016 -1.03092 D19 -1.02290 -0.00001 0.00037 0.00199 0.00236 -1.02054 D20 -3.11410 -0.00001 0.00036 0.00199 0.00235 -3.11175 D21 1.06944 -0.00001 0.00035 0.00191 0.00225 1.07169 D22 1.01987 0.00002 0.00066 0.00210 0.00276 1.02263 D23 -1.07133 0.00002 0.00065 0.00210 0.00275 -1.06857 D24 3.11222 0.00001 0.00064 0.00201 0.00265 3.11487 D25 3.13968 0.00002 0.00056 0.00223 0.00279 -3.14072 D26 1.04848 0.00002 0.00056 0.00222 0.00278 1.05126 D27 -1.05116 0.00002 0.00054 0.00214 0.00268 -1.04848 D28 1.10644 0.00000 -0.00016 0.00028 0.00011 1.10655 D29 -1.10574 0.00001 0.00007 -0.00004 0.00003 -1.10571 D30 -3.14074 -0.00001 -0.00009 -0.00004 -0.00013 -3.14087 D31 -1.07754 -0.00001 -0.00072 -0.00022 -0.00094 -1.07848 D32 1.02779 -0.00001 -0.00087 -0.00003 -0.00091 1.02688 D33 3.12784 0.00000 -0.00073 -0.00003 -0.00076 3.12708 D34 1.01022 -0.00001 -0.00073 -0.00021 -0.00094 1.00928 D35 3.11555 -0.00001 -0.00088 -0.00002 -0.00091 3.11465 D36 -1.06759 0.00000 -0.00074 -0.00002 -0.00076 -1.06835 D37 3.10275 0.00000 -0.00079 -0.00006 -0.00085 3.10190 D38 -1.07511 -0.00001 -0.00095 0.00013 -0.00082 -1.07593 D39 1.02494 0.00001 -0.00081 0.00013 -0.00068 1.02427 Item Value Threshold Converged? Maximum Force 0.000083 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.004632 0.000060 NO RMS Displacement 0.001277 0.000040 NO Predicted change in Energy=-2.081724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180644 0.149898 0.048490 2 1 0 -2.809860 -0.875616 0.057601 3 1 0 -2.814788 0.667310 -0.838142 4 1 0 -4.271070 0.156867 0.057137 5 6 0 -1.158970 0.868710 1.269956 6 1 0 -0.812697 1.360323 2.176274 7 1 0 -0.811838 -0.164772 1.244881 8 1 0 -0.814740 1.401152 0.383601 9 6 0 -3.183273 0.145682 2.504275 10 1 0 -4.278676 0.150817 2.434937 11 1 0 -2.810787 -0.884497 2.435384 12 6 0 -3.176187 2.295872 1.270627 13 1 0 -2.785945 2.799625 0.386539 14 1 0 -4.266195 2.279757 1.242136 15 1 0 -2.830821 2.784749 2.178824 16 7 0 -2.671234 0.870413 1.269084 17 8 0 -2.689343 0.846345 3.594145 18 1 0 -2.979079 0.435202 4.420585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090524 0.000000 3 H 1.089808 1.784096 0.000000 4 H 1.090482 1.789177 1.784049 0.000000 5 C 2.468975 2.690338 2.688191 3.415087 0.000000 6 H 3.405843 3.671084 3.684472 4.230767 1.087658 7 H 2.672379 2.430438 3.007183 3.671576 1.090511 8 H 2.697303 3.044742 2.455885 3.687959 1.089777 9 C 2.455791 2.677443 3.402885 2.678043 2.478733 10 H 2.626939 2.977031 3.622538 2.377821 3.406629 11 H 2.627553 2.377800 3.622719 2.978746 2.675903 12 C 2.469583 3.415254 2.688815 2.691963 2.471024 13 H 2.700207 3.690009 2.459155 3.049306 2.675053 14 H 2.671986 3.671568 3.005682 2.431236 3.412723 15 H 3.406338 4.230638 3.685904 3.671735 2.700432 16 N 1.506151 2.129677 2.121852 2.130126 1.512266 17 O 3.646654 3.935330 4.437675 3.935438 2.782876 18 H 4.386028 4.558784 5.266410 4.559209 3.664313 6 7 8 9 10 6 H 0.000000 7 H 1.787011 0.000000 8 H 1.793139 1.787157 0.000000 9 C 2.683759 2.702991 3.418101 0.000000 10 H 3.680057 3.678967 4.215468 1.097608 0.000000 11 H 3.016408 2.435385 3.663087 1.097616 1.796267 12 C 2.698432 3.412562 2.676522 2.478962 2.678126 13 H 3.027944 3.663536 2.416896 3.418492 3.666110 14 H 3.693862 4.231821 3.663546 2.705548 2.440351 15 H 2.470186 3.694349 3.033438 2.682315 3.016533 16 N 2.125363 2.128274 2.124226 1.520893 2.112084 17 O 2.407557 3.172763 3.758928 1.386618 2.086504 18 H 3.253612 3.891272 4.681310 1.948784 2.390109 11 12 13 14 15 11 H 0.000000 12 C 3.406600 0.000000 13 H 4.215583 1.089801 0.000000 14 H 3.681651 1.090498 1.787022 0.000000 15 H 3.678259 1.087705 1.792908 1.786812 0.000000 16 N 2.111739 1.512254 2.124595 2.128585 2.125506 17 O 2.086453 2.781526 3.756777 3.173811 2.404279 18 H 2.389759 3.663766 4.679884 3.893788 3.250822 16 17 18 16 N 0.000000 17 O 2.325256 0.000000 18 H 3.196269 0.967465 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): 4.5732659 2.7359717 2.7260350 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0290857657 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000092 -0.000550 0.001234 Rot= 1.000000 0.000076 0.000093 0.000036 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207568 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 0.000007139 0.000000170 0.000001360 2 1 0.000005111 -0.000008123 0.000002217 3 1 0.000003205 0.000000825 -0.000006927 4 1 -0.000002577 0.000000535 0.000000411 5 6 -0.000024005 -0.000008719 0.000003195 6 1 0.000001687 0.000005646 0.000010458 7 1 0.000006180 0.000002806 -0.000005022 8 1 0.000008197 0.000015494 -0.000003079 9 6 -0.000046009 -0.000031587 -0.000009672 10 1 0.000001345 0.000007594 0.000003717 11 1 0.000013516 0.000006310 0.000001827 12 6 -0.000005443 -0.000001761 0.000004567 13 1 0.000002129 0.000004233 -0.000009282 14 1 -0.000005678 0.000000425 0.000001279 15 1 -0.000011374 0.000001428 -0.000006574 16 7 0.000011566 0.000012488 0.000002229 17 8 0.000035607 0.000009361 -0.000002696 18 1 -0.000000598 -0.000017124 0.000011991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046009 RMS 0.000011693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020069 RMS 0.000007620 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.05D-07 DEPred=-2.08D-07 R= 5.04D-01 Trust test= 5.04D-01 RLast= 8.58D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00341 0.00520 0.01300 Eigenvalues --- 0.04537 0.04905 0.04944 0.05633 0.05761 Eigenvalues --- 0.05849 0.05876 0.05887 0.05903 0.06100 Eigenvalues --- 0.06215 0.09949 0.13354 0.14454 0.14554 Eigenvalues --- 0.14921 0.15863 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16197 0.16345 0.17466 Eigenvalues --- 0.21991 0.27576 0.28511 0.28623 0.33650 Eigenvalues --- 0.35953 0.36933 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37247 0.37345 Eigenvalues --- 0.37484 0.42012 0.55312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.05772057D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.54896 0.34265 0.09037 0.01802 Iteration 1 RMS(Cart)= 0.00071711 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00001 0.00000 0.00003 0.00003 2.06082 R2 2.05944 0.00001 -0.00001 0.00003 0.00002 2.05946 R3 2.06071 0.00000 -0.00001 0.00003 0.00002 2.06073 R4 2.84621 0.00000 0.00002 0.00003 0.00005 2.84626 R5 2.05538 0.00001 -0.00001 0.00003 0.00002 2.05540 R6 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R7 2.05938 0.00001 -0.00002 0.00006 0.00004 2.05942 R8 2.85777 -0.00001 0.00002 -0.00002 0.00001 2.85778 R9 2.07418 0.00000 0.00004 -0.00005 -0.00001 2.07417 R10 2.07419 0.00000 0.00004 -0.00005 -0.00002 2.07418 R11 2.87407 0.00001 -0.00025 0.00032 0.00007 2.87414 R12 2.62033 0.00002 -0.00003 0.00014 0.00010 2.62043 R13 2.05943 0.00001 -0.00002 0.00006 0.00004 2.05947 R14 2.06074 0.00000 0.00001 0.00000 0.00001 2.06076 R15 2.05546 -0.00001 -0.00002 0.00003 0.00001 2.05547 R16 2.85775 0.00001 0.00005 -0.00002 0.00003 2.85778 R17 1.82824 0.00002 0.00002 0.00001 0.00003 1.82827 A1 1.91678 0.00000 -0.00001 0.00002 0.00001 1.91679 A2 1.92403 0.00000 0.00000 -0.00001 -0.00001 1.92402 A3 1.90508 0.00000 -0.00002 0.00001 -0.00001 1.90507 A4 1.91676 0.00000 -0.00001 0.00002 0.00001 1.91677 A5 1.89511 0.00001 0.00005 -0.00004 0.00001 1.89511 A6 1.90574 0.00000 -0.00001 0.00000 -0.00001 1.90573 A7 1.92429 0.00000 -0.00007 0.00008 0.00001 1.92429 A8 1.93514 0.00000 0.00004 -0.00008 -0.00004 1.93510 A9 1.89477 0.00000 -0.00004 0.00006 0.00002 1.89479 A10 1.92173 0.00000 -0.00003 0.00005 0.00002 1.92175 A11 1.89587 0.00001 0.00005 -0.00004 0.00000 1.89587 A12 1.89110 0.00001 0.00006 -0.00008 -0.00001 1.89108 A13 1.91676 0.00001 -0.00010 0.00025 0.00015 1.91691 A14 1.85715 0.00001 0.00010 -0.00004 0.00006 1.85721 A15 1.98535 0.00001 0.00005 -0.00006 -0.00001 1.98534 A16 1.85669 -0.00001 0.00003 -0.00005 -0.00002 1.85667 A17 1.98527 -0.00001 -0.00006 -0.00009 -0.00015 1.98512 A18 1.85212 -0.00001 -0.00001 -0.00001 -0.00002 1.85210 A19 1.92150 0.00000 -0.00004 0.00005 0.00001 1.92151 A20 1.93467 0.00000 0.00005 -0.00007 -0.00002 1.93465 A21 1.89159 -0.00001 0.00003 -0.00007 -0.00004 1.89155 A22 1.92392 -0.00001 -0.00008 0.00009 0.00001 1.92393 A23 1.89632 0.00000 0.00004 -0.00005 -0.00001 1.89631 A24 1.89493 0.00001 0.00000 0.00005 0.00006 1.89499 A25 1.91574 0.00001 -0.00002 0.00001 -0.00001 1.91574 A26 1.89267 0.00000 0.00005 -0.00009 -0.00004 1.89263 A27 1.91646 -0.00001 -0.00003 0.00001 -0.00002 1.91644 A28 1.91311 -0.00001 0.00000 -0.00002 -0.00002 1.91308 A29 1.91237 0.00000 -0.00007 0.00009 0.00002 1.91239 A30 1.91338 0.00001 0.00007 -0.00001 0.00007 1.91345 A31 1.92837 -0.00001 0.00005 -0.00016 -0.00011 1.92826 D1 1.03741 0.00000 0.00033 -0.00016 0.00017 1.03758 D2 -1.05215 0.00001 0.00032 -0.00009 0.00023 -1.05192 D3 3.14073 0.00000 0.00022 -0.00003 0.00018 3.14091 D4 -1.05180 0.00000 0.00033 -0.00016 0.00016 -1.05164 D5 -3.14136 0.00001 0.00032 -0.00009 0.00022 -3.14114 D6 1.05152 0.00000 0.00021 -0.00004 0.00018 1.05169 D7 -3.14138 0.00000 0.00032 -0.00016 0.00015 -3.14122 D8 1.05225 0.00001 0.00030 -0.00009 0.00021 1.05246 D9 -1.03806 0.00000 0.00020 -0.00004 0.00016 -1.03789 D10 -3.10532 0.00000 0.00036 0.00042 0.00078 -3.10454 D11 -1.02829 0.00000 0.00040 0.00031 0.00071 -1.02758 D12 1.07207 0.00001 0.00045 0.00034 0.00079 1.07286 D13 -1.01263 0.00000 0.00028 0.00053 0.00081 -1.01182 D14 1.06441 0.00000 0.00032 0.00042 0.00074 1.06514 D15 -3.11842 0.00001 0.00036 0.00045 0.00082 -3.11760 D16 1.07487 0.00001 0.00030 0.00052 0.00082 1.07569 D17 -3.13128 0.00000 0.00034 0.00041 0.00075 -3.13053 D18 -1.03092 0.00001 0.00039 0.00045 0.00083 -1.03009 D19 -1.02054 -0.00001 -0.00089 -0.00058 -0.00147 -1.02201 D20 -3.11175 -0.00001 -0.00089 -0.00053 -0.00142 -3.11317 D21 1.07169 -0.00001 -0.00085 -0.00063 -0.00148 1.07021 D22 1.02263 0.00000 -0.00094 -0.00034 -0.00128 1.02135 D23 -1.06857 0.00000 -0.00094 -0.00029 -0.00123 -1.06980 D24 3.11487 0.00000 -0.00090 -0.00039 -0.00129 3.11358 D25 -3.14072 -0.00002 -0.00100 -0.00048 -0.00148 3.14099 D26 1.05126 -0.00002 -0.00099 -0.00043 -0.00143 1.04983 D27 -1.04848 -0.00002 -0.00096 -0.00053 -0.00148 -1.04997 D28 1.10655 0.00000 -0.00013 0.00031 0.00018 1.10673 D29 -1.10571 0.00000 0.00002 0.00010 0.00011 -1.10560 D30 -3.14087 0.00001 0.00001 0.00022 0.00023 -3.14063 D31 -1.07848 0.00000 0.00008 -0.00037 -0.00029 -1.07877 D32 1.02688 0.00000 -0.00001 -0.00029 -0.00030 1.02658 D33 3.12708 0.00000 0.00000 -0.00027 -0.00027 3.12680 D34 1.00928 0.00000 0.00008 -0.00039 -0.00031 1.00897 D35 3.11465 0.00000 -0.00001 -0.00031 -0.00032 3.11433 D36 -1.06835 0.00000 -0.00001 -0.00028 -0.00029 -1.06864 D37 3.10190 0.00000 0.00001 -0.00028 -0.00028 3.10162 D38 -1.07593 0.00000 -0.00008 -0.00020 -0.00028 -1.07621 D39 1.02427 0.00000 -0.00008 -0.00018 -0.00025 1.02401 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.002570 0.000060 NO RMS Displacement 0.000717 0.000040 NO Predicted change in Energy=-8.008398D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180515 0.149714 0.048528 2 1 0 -2.809801 -0.875837 0.057988 3 1 0 -2.814412 0.666887 -0.838155 4 1 0 -4.270954 0.156757 0.056927 5 6 0 -1.159068 0.868885 1.270194 6 1 0 -0.812936 1.359980 2.176862 7 1 0 -0.811865 -0.164565 1.244529 8 1 0 -0.814741 1.401923 0.384208 9 6 0 -3.183504 0.145858 2.504329 10 1 0 -4.278936 0.152177 2.435646 11 1 0 -2.812000 -0.884633 2.434942 12 6 0 -3.176411 2.295934 1.270278 13 1 0 -2.785796 2.799606 0.386282 14 1 0 -4.266410 2.279718 1.241296 15 1 0 -2.831492 2.784985 2.178556 16 7 0 -2.671338 0.870500 1.269091 17 8 0 -2.688180 0.845631 3.594208 18 1 0 -2.977786 0.434315 4.420624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090538 0.000000 3 H 1.089819 1.784122 0.000000 4 H 1.090494 1.789195 1.784074 0.000000 5 C 2.468992 2.690431 2.688141 3.415110 0.000000 6 H 3.405874 3.670964 3.684645 4.230810 1.087671 7 H 2.672020 2.430131 3.006506 3.671367 1.090516 8 H 2.697702 3.045468 2.456243 3.688219 1.089799 9 C 2.455806 2.677330 3.402925 2.678142 2.478749 10 H 2.627711 2.977991 3.623194 2.378737 3.406688 11 H 2.626908 2.376970 3.622207 2.977917 2.676499 12 C 2.469605 3.415286 2.688927 2.691899 2.471061 13 H 2.700335 3.690154 2.459381 3.049397 2.674926 14 H 2.671849 3.671438 3.005601 2.430991 3.412750 15 H 3.406389 4.230708 3.686078 3.671640 2.700659 16 N 1.506177 2.129703 2.121889 2.130151 1.512271 17 O 3.646716 3.934856 4.437761 3.935997 2.782044 18 H 4.386037 4.558213 5.266454 4.559734 3.663577 6 7 8 9 10 6 H 0.000000 7 H 1.787032 0.000000 8 H 1.793145 1.787189 0.000000 9 C 2.683452 2.703355 3.418135 0.000000 10 H 3.679526 3.679628 4.215555 1.097601 0.000000 11 H 3.016811 2.436416 3.663726 1.097608 1.796351 12 C 2.698873 3.412593 2.676165 2.479064 2.677561 13 H 3.028345 3.663236 2.416315 3.418578 3.665821 14 H 3.694277 4.231833 3.663215 2.705790 2.439889 15 H 2.470872 3.694745 3.033121 2.682355 3.015438 16 N 2.125393 2.128286 2.124236 1.520932 2.112158 17 O 2.406234 3.172073 3.758102 1.386673 2.086539 18 H 3.252368 3.890687 4.680564 1.948772 2.390131 11 12 13 14 15 11 H 0.000000 12 C 3.406647 0.000000 13 H 4.215603 1.089823 0.000000 14 H 3.681470 1.090505 1.787051 0.000000 15 H 3.678615 1.087708 1.792916 1.786825 0.000000 16 N 2.111750 1.512271 2.124595 2.128597 2.125565 17 O 2.086395 2.782516 3.757437 3.175470 2.405349 18 H 2.389570 3.664663 4.680531 3.895407 3.251757 16 17 18 16 N 0.000000 17 O 2.325311 0.000000 18 H 3.196299 0.967479 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): 4.5731166 2.7358763 2.7259341 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0245412220 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000081 0.000190 -0.000603 Rot= 1.000000 -0.000023 -0.000053 -0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207639 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005458 0.000004873 0.000003316 2 1 0.000002999 0.000004072 0.000000170 3 1 -0.000001265 -0.000000454 -0.000000616 4 1 0.000003402 -0.000000459 0.000000678 5 6 -0.000009398 0.000002613 -0.000004674 6 1 -0.000005012 0.000001262 -0.000002184 7 1 0.000004371 0.000006294 -0.000000470 8 1 0.000001551 0.000000653 0.000002636 9 6 0.000003574 -0.000003333 0.000010189 10 1 0.000002934 -0.000000124 -0.000004640 11 1 0.000004043 0.000000886 -0.000003920 12 6 -0.000000262 -0.000010723 -0.000001639 13 1 -0.000007213 0.000002451 0.000004881 14 1 -0.000000608 0.000001073 0.000000730 15 1 -0.000003637 -0.000003859 0.000000147 16 7 0.000001199 -0.000001625 0.000004384 17 8 -0.000005454 0.000001457 -0.000014444 18 1 0.000003318 -0.000005056 0.000005455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014444 RMS 0.000004456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010025 RMS 0.000003222 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.15D-08 DEPred=-8.01D-08 R= 8.93D-01 Trust test= 8.93D-01 RLast= 4.94D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00231 0.00348 0.00550 0.01261 Eigenvalues --- 0.04498 0.04905 0.04961 0.05614 0.05761 Eigenvalues --- 0.05849 0.05876 0.05890 0.05931 0.06073 Eigenvalues --- 0.06248 0.09805 0.13354 0.14453 0.14688 Eigenvalues --- 0.15276 0.15909 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16137 0.16219 0.16574 0.17442 Eigenvalues --- 0.21461 0.27722 0.28574 0.28653 0.35026 Eigenvalues --- 0.36261 0.36771 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37254 0.37352 Eigenvalues --- 0.37477 0.42560 0.55142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.95619245D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87476 0.08429 0.04123 0.00340 -0.00368 Iteration 1 RMS(Cart)= 0.00005874 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06081 R2 2.05946 0.00000 -0.00001 0.00001 0.00000 2.05946 R3 2.06073 0.00000 -0.00001 0.00000 -0.00001 2.06073 R4 2.84626 -0.00001 -0.00003 -0.00001 -0.00003 2.84623 R5 2.05540 0.00000 -0.00001 0.00000 -0.00001 2.05539 R6 2.06078 0.00000 -0.00001 0.00000 0.00000 2.06077 R7 2.05942 0.00000 -0.00001 0.00001 -0.00001 2.05942 R8 2.85778 -0.00001 -0.00001 -0.00002 -0.00003 2.85775 R9 2.07417 0.00000 0.00000 0.00000 0.00000 2.07416 R10 2.07418 0.00000 0.00000 0.00000 0.00000 2.07418 R11 2.87414 -0.00001 -0.00001 0.00001 0.00001 2.87415 R12 2.62043 -0.00001 -0.00003 0.00001 -0.00003 2.62041 R13 2.05947 0.00000 -0.00001 0.00001 -0.00001 2.05946 R14 2.06076 0.00000 -0.00001 0.00000 0.00000 2.06075 R15 2.05547 0.00000 -0.00001 0.00000 -0.00001 2.05546 R16 2.85778 -0.00001 -0.00001 -0.00001 -0.00002 2.85776 R17 1.82827 0.00001 -0.00001 0.00002 0.00001 1.82828 A1 1.91679 0.00000 0.00000 0.00000 0.00000 1.91679 A2 1.92402 0.00000 0.00000 0.00000 0.00000 1.92403 A3 1.90507 0.00000 0.00000 -0.00001 -0.00001 1.90506 A4 1.91677 0.00000 0.00000 0.00000 -0.00001 1.91677 A5 1.89511 0.00000 0.00000 0.00003 0.00003 1.89514 A6 1.90573 0.00000 0.00000 -0.00001 -0.00001 1.90572 A7 1.92429 0.00000 0.00000 -0.00001 -0.00001 1.92428 A8 1.93510 0.00000 0.00001 -0.00001 0.00000 1.93510 A9 1.89479 -0.00001 -0.00001 -0.00002 -0.00003 1.89476 A10 1.92175 0.00000 0.00000 -0.00001 -0.00002 1.92173 A11 1.89587 0.00000 0.00000 0.00003 0.00003 1.89590 A12 1.89108 0.00001 0.00001 0.00003 0.00004 1.89112 A13 1.91691 0.00000 -0.00004 0.00006 0.00002 1.91693 A14 1.85721 0.00000 -0.00001 -0.00002 -0.00003 1.85718 A15 1.98534 0.00000 0.00003 -0.00001 0.00002 1.98536 A16 1.85667 0.00000 -0.00001 -0.00001 -0.00002 1.85664 A17 1.98512 0.00000 0.00003 -0.00001 0.00003 1.98515 A18 1.85210 -0.00001 0.00000 -0.00002 -0.00002 1.85208 A19 1.92151 0.00000 0.00000 -0.00002 -0.00002 1.92149 A20 1.93465 0.00000 0.00000 -0.00001 -0.00001 1.93464 A21 1.89155 0.00001 0.00001 0.00003 0.00004 1.89158 A22 1.92393 0.00000 0.00000 -0.00001 -0.00001 1.92391 A23 1.89631 0.00001 0.00001 0.00003 0.00003 1.89634 A24 1.89499 -0.00001 -0.00001 -0.00001 -0.00003 1.89496 A25 1.91574 0.00000 0.00000 0.00000 0.00000 1.91573 A26 1.89263 0.00000 0.00001 0.00000 0.00001 1.89264 A27 1.91644 0.00000 0.00000 0.00000 0.00000 1.91645 A28 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A29 1.91239 0.00000 0.00000 0.00001 0.00000 1.91239 A30 1.91345 0.00000 -0.00001 -0.00001 -0.00001 1.91343 A31 1.92826 0.00000 0.00004 0.00000 0.00004 1.92830 D1 1.03758 0.00000 0.00001 0.00004 0.00005 1.03763 D2 -1.05192 0.00000 0.00000 0.00004 0.00005 -1.05187 D3 3.14091 0.00000 0.00000 0.00005 0.00005 3.14096 D4 -1.05164 0.00000 0.00001 0.00003 0.00004 -1.05160 D5 -3.14114 0.00000 0.00001 0.00003 0.00004 -3.14110 D6 1.05169 0.00000 0.00001 0.00004 0.00005 1.05174 D7 -3.14122 0.00000 0.00001 0.00003 0.00004 -3.14119 D8 1.05246 0.00000 0.00001 0.00003 0.00004 1.05250 D9 -1.03789 0.00000 0.00001 0.00004 0.00004 -1.03785 D10 -3.10454 0.00000 -0.00005 -0.00005 -0.00010 -3.10464 D11 -1.02758 0.00000 -0.00004 -0.00005 -0.00009 -1.02766 D12 1.07286 0.00000 -0.00005 -0.00005 -0.00010 1.07276 D13 -1.01182 0.00000 -0.00006 -0.00006 -0.00011 -1.01193 D14 1.06514 0.00000 -0.00004 -0.00006 -0.00010 1.06504 D15 -3.11760 0.00000 -0.00006 -0.00006 -0.00012 -3.11772 D16 1.07569 0.00000 -0.00005 -0.00004 -0.00010 1.07560 D17 -3.13053 0.00000 -0.00004 -0.00004 -0.00008 -3.13061 D18 -1.03009 0.00000 -0.00005 -0.00005 -0.00010 -1.03019 D19 -1.02201 0.00000 0.00010 -0.00002 0.00008 -1.02193 D20 -3.11317 0.00000 0.00010 -0.00002 0.00008 -3.11309 D21 1.07021 0.00000 0.00011 -0.00002 0.00009 1.07030 D22 1.02135 0.00000 0.00005 0.00004 0.00008 1.02144 D23 -1.06980 0.00000 0.00004 0.00004 0.00008 -1.06972 D24 3.11358 0.00000 0.00005 0.00004 0.00009 3.11367 D25 3.14099 0.00000 0.00008 0.00001 0.00009 3.14108 D26 1.04983 0.00000 0.00007 0.00001 0.00009 1.04992 D27 -1.04997 0.00000 0.00008 0.00001 0.00009 -1.04987 D28 1.10673 0.00001 -0.00002 0.00020 0.00018 1.10691 D29 -1.10560 0.00000 -0.00002 0.00013 0.00011 -1.10549 D30 -3.14063 0.00000 -0.00002 0.00016 0.00014 -3.14049 D31 -1.07877 0.00000 0.00002 -0.00006 -0.00004 -1.07881 D32 1.02658 0.00000 0.00002 -0.00006 -0.00004 1.02654 D33 3.12680 0.00000 0.00001 -0.00006 -0.00005 3.12675 D34 1.00897 0.00000 0.00002 -0.00005 -0.00003 1.00895 D35 3.11433 0.00000 0.00002 -0.00004 -0.00002 3.11430 D36 -1.06864 0.00000 0.00001 -0.00005 -0.00004 -1.06867 D37 3.10162 0.00000 0.00001 -0.00005 -0.00004 3.10158 D38 -1.07621 0.00000 0.00001 -0.00005 -0.00004 -1.07625 D39 1.02401 0.00000 0.00000 -0.00005 -0.00005 1.02396 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000185 0.000060 NO RMS Displacement 0.000059 0.000040 NO Predicted change in Energy=-2.779630D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180518 0.149733 0.048525 2 1 0 -2.809842 -0.875828 0.058008 3 1 0 -2.814396 0.666869 -0.838171 4 1 0 -4.270954 0.156819 0.056919 5 6 0 -1.159087 0.868869 1.270179 6 1 0 -0.812987 1.360041 2.176811 7 1 0 -0.811859 -0.164572 1.244616 8 1 0 -0.814722 1.401825 0.384163 9 6 0 -3.183501 0.145846 2.504325 10 1 0 -4.278928 0.152111 2.435579 11 1 0 -2.811920 -0.884617 2.434950 12 6 0 -3.176411 2.295914 1.270300 13 1 0 -2.785785 2.799649 0.386349 14 1 0 -4.266407 2.279735 1.241297 15 1 0 -2.831507 2.784910 2.178608 16 7 0 -2.671342 0.870491 1.269082 17 8 0 -2.688253 0.845694 3.594172 18 1 0 -2.977727 0.434346 4.420623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 H 1.089819 1.784117 0.000000 4 H 1.090491 1.789192 1.784068 0.000000 5 C 2.468964 2.690412 2.688121 3.415074 0.000000 6 H 3.405827 3.670950 3.684596 4.230747 1.087666 7 H 2.672072 2.430197 3.006568 3.671410 1.090514 8 H 2.697662 3.045421 2.456208 3.688179 1.089796 9 C 2.455806 2.677294 3.402938 2.678147 2.478736 10 H 2.627649 2.977871 3.623157 2.378678 3.406657 11 H 2.626932 2.376959 3.622215 2.977986 2.676427 12 C 2.469584 3.415256 2.688957 2.691848 2.471043 13 H 2.700370 3.690193 2.459475 3.049394 2.674924 14 H 2.671848 3.671421 3.005638 2.430956 3.412744 15 H 3.406351 4.230652 3.686102 3.671571 2.700639 16 N 1.506159 2.129674 2.121896 2.130123 1.512257 17 O 3.646684 3.934829 4.437742 3.935943 2.782055 18 H 4.386043 4.558196 5.266466 4.559756 3.663545 6 7 8 9 10 6 H 0.000000 7 H 1.787019 0.000000 8 H 1.793137 1.787173 0.000000 9 C 2.683445 2.703316 3.418141 0.000000 10 H 3.679512 3.679572 4.215545 1.097600 0.000000 11 H 3.016763 2.436310 3.663652 1.097606 1.796363 12 C 2.698777 3.412588 2.676230 2.479045 2.677557 13 H 3.028227 3.663279 2.416403 3.418578 3.665826 14 H 3.694204 4.231850 3.663269 2.705811 2.439929 15 H 2.470765 3.694695 3.033213 2.682285 3.015410 16 N 2.125351 2.128293 2.124250 1.520935 2.112136 17 O 2.406260 3.172051 3.758132 1.386659 2.086539 18 H 3.252338 3.890593 4.680558 1.948788 2.390227 11 12 13 14 15 11 H 0.000000 12 C 3.406618 0.000000 13 H 4.215599 1.089820 0.000000 14 H 3.681504 1.090502 1.787034 0.000000 15 H 3.678522 1.087704 1.792903 1.786811 0.000000 16 N 2.111733 1.512259 2.124610 2.128609 2.125533 17 O 2.086400 2.782412 3.757337 3.175384 2.405182 18 H 2.389572 3.664621 4.680478 3.895417 3.251640 16 17 18 16 N 0.000000 17 O 2.325283 0.000000 18 H 3.196295 0.967484 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): 4.5731921 2.7359177 2.7259878 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0265361130 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000004 -0.000013 0.000030 Rot= 1.000000 0.000002 0.000003 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207642 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000000542 -0.000000283 0.000000709 2 1 0.000002971 0.000000973 -0.000001585 3 1 0.000000016 0.000001395 0.000000602 4 1 0.000001398 -0.000002092 -0.000000829 5 6 -0.000003111 0.000005193 0.000000122 6 1 -0.000000229 0.000002379 0.000000175 7 1 0.000001999 0.000003524 -0.000000857 8 1 -0.000001191 0.000003276 0.000000804 9 6 0.000002277 -0.000003092 -0.000000446 10 1 0.000001692 -0.000002376 -0.000001050 11 1 0.000002127 -0.000000495 -0.000000443 12 6 -0.000000163 -0.000002672 0.000001246 13 1 -0.000004212 0.000000271 0.000001739 14 1 -0.000002552 -0.000002584 0.000001065 15 1 -0.000003676 -0.000000529 0.000001345 16 7 0.000002091 0.000000703 -0.000001507 17 8 -0.000003885 0.000001173 -0.000000808 18 1 0.000003906 -0.000004763 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005193 RMS 0.000002135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002360 RMS 0.000000631 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.26D-09 DEPred=-2.78D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.22D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00238 0.00348 0.00526 0.00877 Eigenvalues --- 0.04518 0.04905 0.04984 0.05609 0.05777 Eigenvalues --- 0.05849 0.05876 0.05890 0.06003 0.06039 Eigenvalues --- 0.06240 0.09991 0.13352 0.14449 0.14695 Eigenvalues --- 0.15257 0.15930 0.15949 0.15999 0.16000 Eigenvalues --- 0.16001 0.16192 0.16237 0.17266 0.18741 Eigenvalues --- 0.21598 0.27518 0.28576 0.28802 0.34726 Eigenvalues --- 0.36189 0.36824 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37245 0.37341 0.37424 Eigenvalues --- 0.37504 0.42939 0.55318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.93981748D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.24619 -0.23481 -0.00578 -0.00397 -0.00163 Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R2 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R3 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R4 2.84623 0.00000 -0.00001 0.00000 -0.00001 2.84622 R5 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05942 0.00000 0.00000 0.00000 0.00000 2.05941 R8 2.85775 0.00000 -0.00001 -0.00001 -0.00002 2.85773 R9 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 R10 2.07418 0.00000 0.00000 0.00000 0.00000 2.07417 R11 2.87415 0.00000 0.00000 0.00001 0.00001 2.87416 R12 2.62041 0.00000 0.00000 0.00000 -0.00001 2.62040 R13 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R14 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R15 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R16 2.85776 0.00000 -0.00001 -0.00001 -0.00002 2.85774 R17 1.82828 0.00000 0.00000 0.00000 0.00000 1.82828 A1 1.91679 0.00000 0.00000 0.00000 0.00000 1.91679 A2 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A3 1.90506 0.00000 0.00000 0.00000 0.00000 1.90506 A4 1.91677 0.00000 0.00000 0.00000 0.00000 1.91676 A5 1.89514 0.00000 0.00001 -0.00001 0.00000 1.89515 A6 1.90572 0.00000 0.00000 0.00001 0.00000 1.90572 A7 1.92428 0.00000 0.00000 -0.00001 -0.00001 1.92428 A8 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A9 1.89476 0.00000 -0.00001 0.00001 0.00000 1.89476 A10 1.92173 0.00000 0.00000 -0.00001 -0.00001 1.92172 A11 1.89590 0.00000 0.00001 0.00000 0.00001 1.89591 A12 1.89112 0.00000 0.00001 0.00000 0.00001 1.89113 A13 1.91693 0.00000 0.00001 0.00001 0.00002 1.91695 A14 1.85718 0.00000 -0.00001 -0.00001 -0.00001 1.85717 A15 1.98536 0.00000 0.00000 0.00000 0.00000 1.98536 A16 1.85664 0.00000 -0.00001 0.00000 -0.00001 1.85664 A17 1.98515 0.00000 0.00000 0.00000 0.00001 1.98515 A18 1.85208 0.00000 -0.00001 0.00000 -0.00001 1.85207 A19 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A20 1.93464 0.00000 0.00000 0.00000 0.00000 1.93464 A21 1.89158 0.00000 0.00001 0.00000 0.00001 1.89160 A22 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A23 1.89634 0.00000 0.00001 0.00000 0.00001 1.89635 A24 1.89496 0.00000 -0.00001 0.00001 0.00000 1.89496 A25 1.91573 0.00000 0.00000 0.00001 0.00001 1.91574 A26 1.89264 0.00000 0.00000 0.00000 0.00000 1.89264 A27 1.91645 0.00000 0.00000 0.00000 0.00001 1.91645 A28 1.91308 0.00000 0.00000 0.00000 0.00000 1.91308 A29 1.91239 0.00000 0.00000 -0.00001 0.00000 1.91239 A30 1.91343 0.00000 0.00000 0.00000 -0.00001 1.91342 A31 1.92830 0.00000 0.00001 0.00000 0.00001 1.92831 D1 1.03763 0.00000 0.00001 -0.00004 -0.00003 1.03760 D2 -1.05187 0.00000 0.00001 -0.00005 -0.00003 -1.05191 D3 3.14096 0.00000 0.00001 -0.00004 -0.00003 3.14094 D4 -1.05160 0.00000 0.00001 -0.00004 -0.00003 -1.05163 D5 -3.14110 0.00000 0.00001 -0.00004 -0.00003 -3.14113 D6 1.05174 0.00000 0.00001 -0.00004 -0.00003 1.05171 D7 -3.14119 0.00000 0.00001 -0.00003 -0.00003 -3.14121 D8 1.05250 0.00000 0.00001 -0.00004 -0.00003 1.05247 D9 -1.03785 0.00000 0.00001 -0.00004 -0.00003 -1.03788 D10 -3.10464 0.00000 -0.00002 0.00002 -0.00001 -3.10464 D11 -1.02766 0.00000 -0.00002 0.00002 -0.00001 -1.02767 D12 1.07276 0.00000 -0.00003 0.00001 -0.00002 1.07275 D13 -1.01193 0.00000 -0.00003 0.00002 -0.00001 -1.01194 D14 1.06504 0.00000 -0.00003 0.00002 -0.00001 1.06503 D15 -3.11772 0.00000 -0.00003 0.00001 -0.00002 -3.11774 D16 1.07560 0.00000 -0.00002 0.00001 -0.00001 1.07558 D17 -3.13061 0.00000 -0.00002 0.00001 -0.00001 -3.13062 D18 -1.03019 0.00000 -0.00003 0.00000 -0.00002 -1.03021 D19 -1.02193 0.00000 0.00001 0.00001 0.00002 -1.02191 D20 -3.11309 0.00000 0.00001 0.00000 0.00001 -3.11308 D21 1.07030 0.00000 0.00001 0.00001 0.00002 1.07032 D22 1.02144 0.00000 0.00002 0.00001 0.00003 1.02147 D23 -1.06972 0.00000 0.00002 0.00001 0.00002 -1.06970 D24 3.11367 0.00000 0.00002 0.00002 0.00003 3.11370 D25 3.14108 0.00000 0.00002 0.00001 0.00003 3.14111 D26 1.04992 0.00000 0.00002 0.00001 0.00002 1.04994 D27 -1.04987 0.00000 0.00002 0.00001 0.00003 -1.04984 D28 1.10691 0.00000 0.00005 0.00023 0.00028 1.10719 D29 -1.10549 0.00000 0.00003 0.00022 0.00025 -1.10524 D30 -3.14049 0.00000 0.00004 0.00022 0.00026 -3.14024 D31 -1.07881 0.00000 -0.00001 0.00001 0.00000 -1.07881 D32 1.02654 0.00000 -0.00001 0.00002 0.00001 1.02655 D33 3.12675 0.00000 -0.00001 0.00001 0.00000 3.12676 D34 1.00895 0.00000 -0.00001 0.00001 0.00000 1.00895 D35 3.11430 0.00000 0.00000 0.00001 0.00001 3.11431 D36 -1.06867 0.00000 -0.00001 0.00001 0.00000 -1.06867 D37 3.10158 0.00000 -0.00001 0.00001 0.00000 3.10158 D38 -1.07625 0.00000 -0.00001 0.00001 0.00001 -1.07624 D39 1.02396 0.00000 -0.00001 0.00001 0.00000 1.02396 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000242 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-8.986375D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180517 0.149734 0.048525 2 1 0 -2.809821 -0.875819 0.058000 3 1 0 -2.814412 0.666879 -0.838171 4 1 0 -4.270952 0.156799 0.056924 5 6 0 -1.159103 0.868867 1.270192 6 1 0 -0.813011 1.360051 2.176820 7 1 0 -0.811870 -0.164572 1.244650 8 1 0 -0.814715 1.401803 0.384173 9 6 0 -3.183526 0.145857 2.504325 10 1 0 -4.278950 0.152119 2.435545 11 1 0 -2.811923 -0.884597 2.434969 12 6 0 -3.176405 2.295911 1.270292 13 1 0 -2.785779 2.799653 0.386345 14 1 0 -4.266401 2.279747 1.241285 15 1 0 -2.831503 2.784904 2.178601 16 7 0 -2.671348 0.870493 1.269078 17 8 0 -2.688310 0.845737 3.594161 18 1 0 -2.977599 0.434273 4.420622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090534 0.000000 3 H 1.089818 1.784114 0.000000 4 H 1.090490 1.789191 1.784064 0.000000 5 C 2.468955 2.690392 2.688130 3.415065 0.000000 6 H 3.405817 3.670935 3.684599 4.230737 1.087665 7 H 2.672076 2.430189 3.006598 3.671406 1.090514 8 H 2.697658 3.045390 2.456223 3.688184 1.089795 9 C 2.455804 2.677308 3.402939 2.678131 2.478733 10 H 2.627627 2.977871 3.623129 2.378639 3.406644 11 H 2.626940 2.376986 3.622228 2.977981 2.676408 12 C 2.469576 3.415246 2.688940 2.691857 2.471025 13 H 2.700372 3.690187 2.459468 3.049415 2.674920 14 H 2.671849 3.671428 3.005620 2.430975 3.412729 15 H 3.406341 4.230640 3.686087 3.671576 2.700616 16 N 1.506152 2.129669 2.121892 2.130120 1.512247 17 O 3.646672 3.934838 4.437731 3.935916 2.782057 18 H 4.386042 4.558175 5.266464 4.559783 3.663470 6 7 8 9 10 6 H 0.000000 7 H 1.787013 0.000000 8 H 1.793133 1.787166 0.000000 9 C 2.683444 2.703312 3.418144 0.000000 10 H 3.679507 3.679560 4.215538 1.097599 0.000000 11 H 3.016743 2.436289 3.663636 1.097604 1.796371 12 C 2.698752 3.412574 2.676231 2.479036 2.677548 13 H 3.028212 3.663282 2.416419 3.418578 3.665817 14 H 3.694181 4.231843 3.663272 2.705804 2.439921 15 H 2.470733 3.694671 3.033211 2.682273 3.015408 16 N 2.125342 2.128289 2.124248 1.520941 2.112130 17 O 2.406267 3.172058 3.758136 1.386655 2.086536 18 H 3.252254 3.890475 4.680502 1.948790 2.390325 11 12 13 14 15 11 H 0.000000 12 C 3.406604 0.000000 13 H 4.215595 1.089819 0.000000 14 H 3.681503 1.090502 1.787027 0.000000 15 H 3.678499 1.087703 1.792900 1.786807 0.000000 16 N 2.111731 1.512250 2.124610 2.128606 2.125524 17 O 2.086399 2.782375 3.757309 3.175340 2.405137 18 H 2.389495 3.664669 4.680513 3.895506 3.251687 16 17 18 16 N 0.000000 17 O 2.325277 0.000000 18 H 3.196296 0.967486 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): 4.5732265 2.7359382 2.7260021 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0273264597 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000001 -0.000016 0.000050 Rot= 1.000000 0.000003 0.000004 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207644 A.U. after 5 cycles NFock= 5 Conv=0.31D-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 0.000000028 -0.000001190 -0.000001644 2 1 0.000002896 0.000000266 -0.000001512 3 1 0.000000404 0.000001658 0.000000164 4 1 0.000000929 -0.000002106 -0.000000606 5 6 0.000001691 0.000003887 0.000000315 6 1 -0.000000090 0.000002954 0.000000689 7 1 0.000001614 0.000002739 -0.000000880 8 1 -0.000001759 0.000004298 -0.000000016 9 6 0.000004396 -0.000000541 -0.000004158 10 1 0.000000598 -0.000003612 -0.000000251 11 1 0.000001062 -0.000002060 0.000000256 12 6 -0.000002553 0.000001845 0.000001442 13 1 -0.000003093 -0.000000204 0.000000863 14 1 -0.000003183 -0.000003232 0.000001346 15 1 -0.000003712 -0.000000038 0.000001634 16 7 0.000000606 -0.000001205 0.000000607 17 8 -0.000004383 0.000000870 0.000003914 18 1 0.000004548 -0.000004329 -0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004548 RMS 0.000002284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003766 RMS 0.000000846 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.63D-09 DEPred=-8.99D-10 R= 1.82D+00 Trust test= 1.82D+00 RLast= 4.72D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00232 0.00242 0.00348 0.00573 Eigenvalues --- 0.04507 0.04904 0.05049 0.05628 0.05786 Eigenvalues --- 0.05849 0.05879 0.05889 0.06005 0.06188 Eigenvalues --- 0.06253 0.11020 0.13352 0.14525 0.14688 Eigenvalues --- 0.15328 0.15933 0.15997 0.16000 0.16000 Eigenvalues --- 0.16106 0.16219 0.16359 0.17642 0.20506 Eigenvalues --- 0.22502 0.28438 0.28550 0.28859 0.35976 Eigenvalues --- 0.36737 0.37215 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37275 0.37346 0.37488 Eigenvalues --- 0.40702 0.50681 0.64617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.06877295D-10. DidBck=F Rises=F RFO-DIIS coefs: 3.35168 -1.62242 -0.67571 -0.03723 -0.01631 Iteration 1 RMS(Cart)= 0.00025455 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 -0.00001 0.00000 -0.00001 2.06080 R2 2.05946 0.00000 0.00000 0.00000 0.00000 2.05945 R3 2.06073 0.00000 0.00000 0.00000 -0.00001 2.06072 R4 2.84622 0.00000 -0.00005 -0.00001 -0.00005 2.84616 R5 2.05539 0.00000 -0.00001 0.00000 -0.00001 2.05538 R6 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R7 2.05941 0.00000 -0.00001 0.00000 -0.00001 2.05940 R8 2.85773 0.00000 -0.00006 -0.00003 -0.00009 2.85764 R9 2.07416 0.00000 -0.00001 0.00000 -0.00001 2.07415 R10 2.07417 0.00000 -0.00001 -0.00001 -0.00002 2.07415 R11 2.87416 0.00000 0.00004 0.00001 0.00005 2.87421 R12 2.62040 0.00000 -0.00003 0.00001 -0.00002 2.62038 R13 2.05946 0.00000 -0.00001 0.00000 -0.00001 2.05945 R14 2.06075 0.00000 -0.00001 0.00000 0.00000 2.06075 R15 2.05546 0.00000 -0.00001 0.00000 -0.00001 2.05545 R16 2.85774 0.00000 -0.00005 -0.00002 -0.00008 2.85766 R17 1.82828 0.00000 0.00002 0.00000 0.00002 1.82830 A1 1.91679 0.00000 -0.00001 0.00000 -0.00001 1.91678 A2 1.92403 0.00000 0.00000 0.00000 0.00001 1.92403 A3 1.90506 0.00000 -0.00001 0.00001 0.00000 1.90506 A4 1.91676 0.00000 -0.00001 -0.00001 -0.00002 1.91674 A5 1.89515 0.00000 0.00003 -0.00001 0.00002 1.89517 A6 1.90572 0.00000 0.00000 0.00001 0.00001 1.90573 A7 1.92428 0.00000 -0.00002 -0.00001 -0.00004 1.92424 A8 1.93510 0.00000 -0.00001 0.00000 -0.00001 1.93509 A9 1.89476 0.00000 -0.00002 0.00001 0.00000 1.89476 A10 1.92172 0.00000 -0.00003 -0.00002 -0.00005 1.92167 A11 1.89591 0.00000 0.00004 0.00001 0.00005 1.89595 A12 1.89113 0.00000 0.00005 0.00001 0.00006 1.89119 A13 1.91695 0.00000 0.00007 0.00002 0.00009 1.91705 A14 1.85717 0.00000 -0.00005 -0.00002 -0.00007 1.85710 A15 1.98536 0.00000 0.00001 -0.00002 0.00000 1.98536 A16 1.85664 0.00000 -0.00003 0.00001 -0.00003 1.85661 A17 1.98515 0.00000 0.00003 0.00000 0.00003 1.98518 A18 1.85207 0.00000 -0.00004 0.00000 -0.00004 1.85203 A19 1.92148 0.00000 -0.00004 -0.00001 -0.00005 1.92143 A20 1.93464 0.00000 -0.00002 0.00000 -0.00002 1.93461 A21 1.89160 0.00000 0.00005 0.00001 0.00006 1.89165 A22 1.92391 0.00000 -0.00002 -0.00001 -0.00003 1.92388 A23 1.89635 0.00000 0.00004 0.00001 0.00005 1.89639 A24 1.89496 0.00000 -0.00002 0.00001 0.00000 1.89496 A25 1.91574 0.00000 0.00001 0.00001 0.00002 1.91576 A26 1.89264 0.00000 0.00000 -0.00001 -0.00001 1.89263 A27 1.91645 0.00000 0.00001 0.00001 0.00002 1.91647 A28 1.91308 0.00000 0.00000 0.00001 0.00001 1.91309 A29 1.91239 0.00000 0.00000 -0.00001 -0.00001 1.91238 A30 1.91342 0.00000 -0.00002 -0.00001 -0.00004 1.91339 A31 1.92831 0.00000 0.00003 -0.00001 0.00003 1.92833 D1 1.03760 0.00000 -0.00004 -0.00006 -0.00010 1.03750 D2 -1.05191 0.00000 -0.00005 -0.00007 -0.00012 -1.05203 D3 3.14094 0.00000 -0.00003 -0.00006 -0.00009 3.14085 D4 -1.05163 0.00000 -0.00004 -0.00005 -0.00010 -1.05172 D5 -3.14113 0.00000 -0.00005 -0.00007 -0.00012 -3.14125 D6 1.05171 0.00000 -0.00003 -0.00005 -0.00008 1.05163 D7 -3.14121 0.00000 -0.00004 -0.00005 -0.00009 -3.14130 D8 1.05247 0.00000 -0.00005 -0.00006 -0.00011 1.05235 D9 -1.03788 0.00000 -0.00003 -0.00004 -0.00008 -1.03795 D10 -3.10464 0.00000 -0.00005 0.00000 -0.00005 -3.10469 D11 -1.02767 0.00000 -0.00004 0.00000 -0.00004 -1.02771 D12 1.07275 0.00000 -0.00007 -0.00001 -0.00008 1.07266 D13 -1.01194 0.00000 -0.00006 -0.00001 -0.00007 -1.01201 D14 1.06503 0.00000 -0.00005 0.00000 -0.00006 1.06498 D15 -3.11774 0.00000 -0.00008 -0.00001 -0.00010 -3.11784 D16 1.07558 0.00000 -0.00005 -0.00002 -0.00007 1.07551 D17 -3.13062 0.00000 -0.00004 -0.00002 -0.00006 -3.13068 D18 -1.03021 0.00000 -0.00008 -0.00003 -0.00010 -1.03031 D19 -1.02191 0.00000 0.00007 0.00004 0.00011 -1.02180 D20 -3.11308 0.00000 0.00005 0.00003 0.00008 -3.11299 D21 1.07032 0.00000 0.00007 0.00003 0.00011 1.07043 D22 1.02147 0.00000 0.00011 0.00006 0.00017 1.02164 D23 -1.06970 0.00000 0.00009 0.00005 0.00014 -1.06956 D24 3.11370 0.00000 0.00011 0.00006 0.00017 3.11387 D25 3.14111 0.00000 0.00010 0.00007 0.00017 3.14128 D26 1.04994 0.00000 0.00009 0.00006 0.00014 1.05009 D27 -1.04984 0.00000 0.00011 0.00006 0.00017 -1.04967 D28 1.10719 0.00000 0.00080 0.00107 0.00186 1.10906 D29 -1.10524 0.00000 0.00067 0.00104 0.00171 -1.10353 D30 -3.14024 0.00000 0.00072 0.00103 0.00175 -3.13848 D31 -1.07881 0.00000 -0.00006 0.00003 -0.00003 -1.07884 D32 1.02655 0.00000 -0.00004 0.00004 0.00000 1.02656 D33 3.12676 0.00000 -0.00006 0.00005 -0.00001 3.12675 D34 1.00895 0.00000 -0.00005 0.00002 -0.00003 1.00892 D35 3.11431 0.00000 -0.00003 0.00003 0.00001 3.11432 D36 -1.06867 0.00000 -0.00005 0.00004 -0.00001 -1.06868 D37 3.10158 0.00000 -0.00006 0.00002 -0.00003 3.10155 D38 -1.07624 0.00000 -0.00004 0.00004 0.00000 -1.07624 D39 1.02396 0.00000 -0.00006 0.00004 -0.00001 1.02395 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.001678 0.000060 NO RMS Displacement 0.000255 0.000040 NO Predicted change in Energy=-6.201607D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180508 0.149734 0.048530 2 1 0 -2.809757 -0.875795 0.058013 3 1 0 -2.814440 0.666878 -0.838180 4 1 0 -4.270940 0.156747 0.056917 5 6 0 -1.159191 0.868862 1.270268 6 1 0 -0.813154 1.360117 2.176872 7 1 0 -0.811926 -0.164569 1.244859 8 1 0 -0.814677 1.401683 0.384236 9 6 0 -3.183684 0.145936 2.504322 10 1 0 -4.279089 0.152184 2.435349 11 1 0 -2.811966 -0.884471 2.435095 12 6 0 -3.176393 2.295906 1.270227 13 1 0 -2.785731 2.799682 0.386321 14 1 0 -4.266386 2.279823 1.241156 15 1 0 -2.831539 2.784893 2.178554 16 7 0 -2.671386 0.870513 1.269056 17 8 0 -2.688668 0.845998 3.594118 18 1 0 -2.976711 0.433716 4.420620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 H 1.089816 1.784103 0.000000 4 H 1.090487 1.789190 1.784048 0.000000 5 C 2.468909 2.690308 2.688159 3.415013 0.000000 6 H 3.405764 3.670870 3.684598 4.230673 1.087660 7 H 2.672109 2.430180 3.006728 3.671407 1.090513 8 H 2.697634 3.045270 2.456276 3.688192 1.089790 9 C 2.455797 2.677347 3.402946 2.678065 2.478726 10 H 2.627507 2.977819 3.622996 2.378450 3.406582 11 H 2.626994 2.377100 3.622295 2.977998 2.676315 12 C 2.469537 3.415198 2.688889 2.691869 2.470943 13 H 2.700402 3.690189 2.459487 3.049501 2.674895 14 H 2.671847 3.671447 3.005558 2.431028 3.412671 15 H 3.406295 4.230580 3.686050 3.671563 2.700538 16 N 1.506124 2.129639 2.121880 2.130098 1.512197 17 O 3.646626 3.934879 4.437699 3.935790 2.782104 18 H 4.386040 4.557963 5.266466 4.560004 3.662983 6 7 8 9 10 6 H 0.000000 7 H 1.786986 0.000000 8 H 1.793119 1.787128 0.000000 9 C 2.683444 2.703312 3.418166 0.000000 10 H 3.679486 3.679513 4.215503 1.097592 0.000000 11 H 3.016638 2.436202 3.663562 1.097591 1.796414 12 C 2.698629 3.412519 2.676251 2.478995 2.677498 13 H 3.028115 3.663302 2.416498 3.418576 3.665771 14 H 3.694081 4.231827 3.663297 2.705792 2.439900 15 H 2.470600 3.694584 3.033246 2.682206 3.015378 16 N 2.125292 2.128279 2.124246 1.520967 2.112094 17 O 2.406337 3.172132 3.758188 1.386644 2.086519 18 H 3.251707 3.889690 4.680144 1.948807 2.390972 11 12 13 14 15 11 H 0.000000 12 C 3.406542 0.000000 13 H 4.215584 1.089815 0.000000 14 H 3.681521 1.090500 1.786990 0.000000 15 H 3.678374 1.087700 1.792880 1.786785 0.000000 16 N 2.111724 1.512210 2.124615 2.128605 2.125486 17 O 2.086399 2.782189 3.757162 3.175135 2.404901 18 H 2.388946 3.665051 4.680794 3.896199 3.252071 16 17 18 16 N 0.000000 17 O 2.325255 0.000000 18 H 3.196305 0.967497 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): 4.5733794 2.7360206 2.7260628 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0306727661 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000008 -0.000088 0.000321 Rot= 1.000000 0.000019 0.000027 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207652 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 -0.000004138 -0.000005951 -0.000011936 2 1 0.000002525 -0.000003007 -0.000001867 3 1 0.000002281 0.000003228 -0.000000488 4 1 -0.000001024 -0.000002953 -0.000000273 5 6 0.000025673 -0.000000570 0.000002838 6 1 0.000001494 0.000005834 0.000003323 7 1 -0.000002005 -0.000000737 -0.000001095 8 1 -0.000005458 0.000009077 -0.000003241 9 6 0.000016420 0.000014550 -0.000017597 10 1 -0.000004842 -0.000010403 0.000003105 11 1 -0.000004802 -0.000009572 0.000003604 12 6 -0.000012932 0.000024586 0.000002532 13 1 0.000002334 -0.000003354 -0.000003017 14 1 -0.000005400 -0.000008004 0.000002831 15 1 -0.000003183 0.000002347 0.000003318 16 7 -0.000006549 -0.000010561 0.000007008 17 8 -0.000008871 -0.000002729 0.000023436 18 1 0.000008476 -0.000001782 -0.000012480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025673 RMS 0.000008760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020460 RMS 0.000005314 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.76D-09 DEPred=-6.20D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00233 0.00243 0.00348 0.00559 Eigenvalues --- 0.04536 0.04904 0.05025 0.05661 0.05790 Eigenvalues --- 0.05849 0.05879 0.05889 0.06004 0.06240 Eigenvalues --- 0.06399 0.10903 0.13352 0.14563 0.14697 Eigenvalues --- 0.15267 0.15915 0.16000 0.16000 0.16001 Eigenvalues --- 0.16130 0.16199 0.16362 0.17677 0.21508 Eigenvalues --- 0.22787 0.28412 0.28630 0.29266 0.36139 Eigenvalues --- 0.36783 0.37221 0.37224 0.37227 0.37230 Eigenvalues --- 0.37231 0.37231 0.37292 0.37350 0.37492 Eigenvalues --- 0.42779 0.49752 0.84021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.02210637D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.45183 3.70682 0.00000 -2.10145 -0.15354 Iteration 1 RMS(Cart)= 0.00015711 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R2 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R3 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R4 2.84616 0.00002 -0.00002 -0.00001 -0.00003 2.84613 R5 2.05538 0.00000 -0.00001 0.00000 -0.00001 2.05537 R6 2.06077 0.00000 -0.00001 0.00001 0.00000 2.06077 R7 2.05940 0.00000 0.00000 -0.00001 0.00000 2.05940 R8 2.85764 0.00002 0.00003 -0.00011 -0.00007 2.85757 R9 2.07415 0.00001 0.00001 -0.00002 -0.00002 2.07413 R10 2.07415 0.00001 0.00002 -0.00004 -0.00002 2.07412 R11 2.87421 0.00000 -0.00002 0.00005 0.00003 2.87424 R12 2.62038 0.00001 -0.00003 0.00006 0.00003 2.62041 R13 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R14 2.06075 0.00000 -0.00001 0.00000 0.00000 2.06074 R15 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05545 R16 2.85766 0.00002 0.00003 -0.00009 -0.00006 2.85760 R17 1.82830 -0.00001 0.00000 0.00003 0.00003 1.82834 A1 1.91678 0.00000 0.00000 -0.00001 -0.00001 1.91677 A2 1.92403 0.00000 0.00000 0.00001 0.00001 1.92404 A3 1.90506 0.00000 -0.00003 0.00002 -0.00001 1.90505 A4 1.91674 0.00000 0.00001 -0.00002 -0.00001 1.91673 A5 1.89517 0.00000 0.00005 -0.00002 0.00002 1.89519 A6 1.90573 0.00000 -0.00003 0.00003 0.00000 1.90573 A7 1.92424 0.00000 0.00001 -0.00005 -0.00004 1.92420 A8 1.93509 0.00000 0.00000 0.00000 -0.00001 1.93508 A9 1.89476 0.00000 -0.00007 0.00007 0.00000 1.89476 A10 1.92167 0.00001 0.00002 -0.00007 -0.00005 1.92162 A11 1.89595 -0.00001 0.00002 0.00003 0.00004 1.89600 A12 1.89119 -0.00001 0.00002 0.00003 0.00006 1.89125 A13 1.91705 -0.00001 -0.00002 0.00014 0.00012 1.91717 A14 1.85710 0.00000 0.00001 -0.00005 -0.00004 1.85705 A15 1.98536 -0.00001 0.00005 -0.00008 -0.00003 1.98533 A16 1.85661 0.00000 -0.00004 0.00001 -0.00002 1.85658 A17 1.98518 -0.00001 0.00001 -0.00003 -0.00002 1.98516 A18 1.85203 0.00001 -0.00002 0.00001 -0.00001 1.85202 A19 1.92143 0.00001 0.00001 -0.00006 -0.00005 1.92138 A20 1.93461 0.00000 0.00000 -0.00002 -0.00002 1.93459 A21 1.89165 -0.00001 0.00002 0.00004 0.00006 1.89171 A22 1.92388 0.00000 0.00000 -0.00003 -0.00003 1.92385 A23 1.89639 -0.00001 0.00002 0.00003 0.00005 1.89644 A24 1.89496 0.00001 -0.00005 0.00005 0.00000 1.89496 A25 1.91576 0.00000 -0.00002 0.00003 0.00000 1.91576 A26 1.89263 0.00000 0.00003 -0.00004 -0.00001 1.89263 A27 1.91647 0.00000 -0.00001 0.00001 0.00000 1.91647 A28 1.91309 0.00000 -0.00003 0.00005 0.00002 1.91312 A29 1.91238 0.00000 0.00002 -0.00003 -0.00001 1.91237 A30 1.91339 0.00000 0.00001 -0.00002 0.00000 1.91338 A31 1.92833 0.00000 0.00004 -0.00004 0.00000 1.92834 D1 1.03750 0.00000 0.00021 -0.00027 -0.00006 1.03743 D2 -1.05203 0.00000 0.00024 -0.00033 -0.00009 -1.05212 D3 3.14085 0.00000 0.00021 -0.00029 -0.00008 3.14077 D4 -1.05172 0.00000 0.00019 -0.00026 -0.00007 -1.05179 D5 -3.14125 0.00000 0.00022 -0.00031 -0.00009 -3.14134 D6 1.05163 0.00000 0.00019 -0.00027 -0.00008 1.05155 D7 -3.14130 0.00000 0.00017 -0.00024 -0.00006 -3.14137 D8 1.05235 0.00000 0.00021 -0.00029 -0.00009 1.05227 D9 -1.03795 0.00000 0.00017 -0.00025 -0.00008 -1.03803 D10 -3.10469 0.00000 -0.00005 0.00004 -0.00001 -3.10470 D11 -1.02771 0.00000 -0.00004 0.00003 -0.00001 -1.02771 D12 1.07266 0.00000 -0.00003 0.00002 -0.00001 1.07266 D13 -1.01201 0.00000 -0.00006 0.00003 -0.00003 -1.01204 D14 1.06498 0.00000 -0.00005 0.00003 -0.00003 1.06495 D15 -3.11784 0.00000 -0.00004 0.00002 -0.00003 -3.11787 D16 1.07551 0.00000 -0.00002 -0.00002 -0.00003 1.07548 D17 -3.13068 0.00000 -0.00001 -0.00002 -0.00003 -3.13071 D18 -1.03031 0.00000 0.00000 -0.00003 -0.00003 -1.03034 D19 -1.02180 0.00000 -0.00015 0.00010 -0.00005 -1.02185 D20 -3.11299 0.00000 -0.00012 0.00007 -0.00006 -3.11305 D21 1.07043 0.00000 -0.00014 0.00008 -0.00005 1.07038 D22 1.02164 0.00000 -0.00019 0.00025 0.00006 1.02169 D23 -1.06956 0.00000 -0.00016 0.00021 0.00005 -1.06951 D24 3.11387 0.00000 -0.00018 0.00023 0.00005 3.11392 D25 3.14128 0.00000 -0.00021 0.00022 0.00001 3.14130 D26 1.05009 0.00000 -0.00018 0.00019 0.00001 1.05009 D27 -1.04967 0.00000 -0.00019 0.00020 0.00001 -1.04966 D28 1.10906 -0.00001 -0.00164 0.00268 0.00104 1.11010 D29 -1.10353 0.00001 -0.00166 0.00258 0.00092 -1.10261 D30 -3.13848 0.00000 -0.00161 0.00258 0.00096 -3.13752 D31 -1.07884 0.00000 -0.00010 0.00004 -0.00006 -1.07890 D32 1.02656 0.00000 -0.00012 0.00006 -0.00006 1.02649 D33 3.12675 0.00000 -0.00014 0.00009 -0.00005 3.12670 D34 1.00892 0.00000 -0.00007 0.00001 -0.00006 1.00886 D35 3.11432 0.00000 -0.00009 0.00003 -0.00007 3.11425 D36 -1.06868 0.00000 -0.00011 0.00006 -0.00005 -1.06873 D37 3.10155 0.00000 -0.00008 0.00001 -0.00007 3.10148 D38 -1.07624 0.00000 -0.00011 0.00003 -0.00007 -1.07631 D39 1.02395 0.00000 -0.00012 0.00007 -0.00006 1.02389 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000994 0.000060 NO RMS Displacement 0.000157 0.000040 NO Predicted change in Energy=-4.529544D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180496 0.149727 0.048539 2 1 0 -2.809690 -0.875780 0.058035 3 1 0 -2.814468 0.666869 -0.838188 4 1 0 -4.270928 0.156688 0.056928 5 6 0 -1.159256 0.868870 1.270307 6 1 0 -0.813247 1.360153 2.176900 7 1 0 -0.811949 -0.164548 1.244966 8 1 0 -0.814657 1.401630 0.384273 9 6 0 -3.183788 0.145984 2.504322 10 1 0 -4.279178 0.152322 2.435284 11 1 0 -2.812031 -0.884399 2.435146 12 6 0 -3.176388 2.295899 1.270166 13 1 0 -2.785667 2.799713 0.386309 14 1 0 -4.266379 2.279883 1.240995 15 1 0 -2.831615 2.784880 2.178522 16 7 0 -2.671414 0.870526 1.269049 17 8 0 -2.688811 0.846089 3.594131 18 1 0 -2.976185 0.433330 4.420648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 H 1.089815 1.784098 0.000000 4 H 1.090487 1.789192 1.784039 0.000000 5 C 2.468864 2.690230 2.688174 3.414966 0.000000 6 H 3.405718 3.670799 3.684600 4.230622 1.087654 7 H 2.672119 2.430149 3.006803 3.671398 1.090512 8 H 2.697623 3.045190 2.456324 3.688204 1.089788 9 C 2.455788 2.677362 3.402953 2.678008 2.478726 10 H 2.627482 2.977868 3.622948 2.378374 3.406542 11 H 2.626990 2.377128 3.622313 2.977946 2.676279 12 C 2.469502 3.415153 2.688843 2.691874 2.470876 13 H 2.700445 3.690202 2.459522 3.049602 2.674849 14 H 2.671826 3.671450 3.005472 2.431047 3.412627 15 H 3.406255 4.230529 3.686028 3.671536 2.700506 16 N 1.506108 2.129615 2.121883 2.130082 1.512159 17 O 3.646627 3.934897 4.437720 3.935755 2.782124 18 H 4.386058 4.557837 5.266502 4.560147 3.662727 6 7 8 9 10 6 H 0.000000 7 H 1.786957 0.000000 8 H 1.793107 1.787096 0.000000 9 C 2.683444 2.703336 3.418192 0.000000 10 H 3.679442 3.679530 4.215486 1.097582 0.000000 11 H 3.016594 2.436195 3.663538 1.097578 1.796472 12 C 2.698558 3.412477 2.676247 2.478977 2.677419 13 H 3.028034 3.663291 2.416511 3.418590 3.665727 14 H 3.694041 4.231825 3.663289 2.705832 2.439879 15 H 2.470558 3.694551 3.033288 2.682152 3.015249 16 N 2.125255 2.128278 2.124252 1.520982 2.112067 17 O 2.406355 3.172156 3.758226 1.386662 2.086506 18 H 3.251415 3.889259 4.679971 1.948838 2.391323 11 12 13 14 15 11 H 0.000000 12 C 3.406498 0.000000 13 H 4.215580 1.089814 0.000000 14 H 3.681550 1.090499 1.786958 0.000000 15 H 3.678294 1.087696 1.792863 1.786764 0.000000 16 N 2.111710 1.512179 2.124629 2.128611 2.125454 17 O 2.086389 2.782174 3.757146 3.175175 2.404839 18 H 2.388635 3.665348 4.681020 3.896736 3.252355 16 17 18 16 N 0.000000 17 O 2.325275 0.000000 18 H 3.196342 0.967514 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): 4.5734900 2.7360378 2.7260614 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0319410416 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000004 -0.000043 0.000148 Rot= 1.000000 0.000008 0.000012 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207649 A.U. after 6 cycles NFock= 6 Conv=0.31D-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 -0.000009023 -0.000011517 -0.000017422 2 1 0.000001427 -0.000004630 -0.000002984 3 1 0.000003905 0.000004853 0.000000262 4 1 -0.000001534 -0.000004087 -0.000000490 5 6 0.000046973 -0.000004835 0.000006556 6 1 0.000002674 0.000009072 0.000005917 7 1 -0.000006104 -0.000003611 -0.000000941 8 1 -0.000010073 0.000012318 -0.000004930 9 6 0.000033253 0.000034424 -0.000009799 10 1 -0.000009790 -0.000019141 0.000003297 11 1 -0.000012397 -0.000017525 0.000003621 12 6 -0.000022315 0.000043085 0.000005053 13 1 0.000006824 -0.000007273 -0.000004954 14 1 -0.000006799 -0.000012928 0.000004240 15 1 -0.000001565 0.000004500 0.000006207 16 7 -0.000010694 -0.000014775 0.000005145 17 8 -0.000018165 -0.000011878 0.000029184 18 1 0.000013403 0.000003948 -0.000027962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046973 RMS 0.000014983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033648 RMS 0.000008819 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 2.85D-09 DEPred=-4.53D-09 R=-6.30D-01 Trust test=-6.30D-01 RLast= 1.74D-03 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00228 0.00243 0.00351 0.00562 Eigenvalues --- 0.04515 0.04905 0.05051 0.05629 0.05792 Eigenvalues --- 0.05848 0.05878 0.05888 0.05995 0.06210 Eigenvalues --- 0.06246 0.09886 0.13352 0.14522 0.14701 Eigenvalues --- 0.15257 0.15897 0.15993 0.16000 0.16000 Eigenvalues --- 0.16101 0.16192 0.16304 0.17385 0.19090 Eigenvalues --- 0.22098 0.28171 0.28514 0.28760 0.36101 Eigenvalues --- 0.36600 0.36873 0.37223 0.37229 0.37230 Eigenvalues --- 0.37230 0.37243 0.37278 0.37342 0.37417 Eigenvalues --- 0.37522 0.43721 0.57920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.24095624D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58737 -4.14485 5.42037 0.00000 -1.86288 Iteration 1 RMS(Cart)= 0.00048160 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00001 0.00000 0.00001 2.06081 R2 2.05945 0.00000 0.00001 -0.00001 0.00000 2.05945 R3 2.06072 0.00000 0.00001 0.00000 0.00001 2.06073 R4 2.84613 0.00003 0.00009 -0.00001 0.00007 2.84620 R5 2.05537 0.00001 0.00001 0.00000 0.00001 2.05538 R6 2.06077 0.00000 0.00000 0.00001 0.00000 2.06077 R7 2.05940 0.00001 0.00002 -0.00001 0.00001 2.05941 R8 2.85757 0.00003 0.00021 -0.00007 0.00013 2.85770 R9 2.07413 0.00001 0.00003 -0.00001 0.00002 2.07415 R10 2.07412 0.00001 0.00006 -0.00002 0.00004 2.07416 R11 2.87424 0.00000 -0.00013 0.00004 -0.00009 2.87415 R12 2.62041 0.00000 0.00003 -0.00002 0.00001 2.62042 R13 2.05945 0.00001 0.00001 0.00000 0.00000 2.05945 R14 2.06074 0.00000 0.00000 0.00000 0.00001 2.06075 R15 2.05545 0.00001 0.00000 0.00001 0.00001 2.05546 R16 2.85760 0.00003 0.00016 -0.00006 0.00010 2.85770 R17 1.82834 -0.00003 -0.00003 0.00000 -0.00003 1.82830 A1 1.91677 0.00000 0.00002 -0.00001 0.00001 1.91678 A2 1.92404 0.00000 -0.00001 0.00000 -0.00001 1.92403 A3 1.90505 0.00001 -0.00002 0.00003 0.00001 1.90506 A4 1.91673 0.00000 0.00004 -0.00002 0.00002 1.91675 A5 1.89519 -0.00001 0.00000 -0.00004 -0.00003 1.89516 A6 1.90573 0.00000 -0.00004 0.00004 0.00000 1.90573 A7 1.92420 0.00001 0.00007 -0.00003 0.00004 1.92424 A8 1.93508 0.00000 0.00002 0.00000 0.00002 1.93510 A9 1.89476 0.00001 -0.00005 0.00006 0.00001 1.89477 A10 1.92162 0.00001 0.00011 -0.00004 0.00007 1.92169 A11 1.89600 -0.00001 -0.00007 0.00000 -0.00007 1.89593 A12 1.89125 -0.00002 -0.00009 0.00000 -0.00009 1.89116 A13 1.91717 -0.00001 -0.00019 0.00004 -0.00015 1.91701 A14 1.85705 0.00001 0.00014 -0.00003 0.00011 1.85716 A15 1.98533 0.00000 0.00003 -0.00002 0.00001 1.98534 A16 1.85658 0.00001 0.00002 0.00001 0.00004 1.85662 A17 1.98516 0.00000 -0.00006 0.00002 -0.00004 1.98512 A18 1.85202 0.00001 0.00008 -0.00002 0.00006 1.85208 A19 1.92138 0.00001 0.00010 -0.00003 0.00006 1.92145 A20 1.93459 0.00000 0.00004 0.00000 0.00004 1.93463 A21 1.89171 -0.00002 -0.00008 0.00000 -0.00008 1.89163 A22 1.92385 0.00000 0.00005 -0.00002 0.00004 1.92389 A23 1.89644 -0.00001 -0.00007 0.00000 -0.00007 1.89637 A24 1.89496 0.00001 -0.00004 0.00005 0.00000 1.89496 A25 1.91576 0.00000 -0.00007 0.00004 -0.00003 1.91573 A26 1.89263 0.00000 0.00004 -0.00003 0.00001 1.89264 A27 1.91647 0.00000 -0.00005 0.00003 -0.00002 1.91645 A28 1.91312 0.00000 -0.00004 0.00002 -0.00002 1.91309 A29 1.91237 0.00000 0.00003 -0.00002 0.00001 1.91237 A30 1.91338 0.00000 0.00009 -0.00003 0.00005 1.91344 A31 1.92834 -0.00001 -0.00002 -0.00002 -0.00003 1.92831 D1 1.03743 0.00000 0.00035 -0.00023 0.00012 1.03755 D2 -1.05212 0.00000 0.00041 -0.00025 0.00016 -1.05196 D3 3.14077 0.00000 0.00031 -0.00021 0.00009 3.14087 D4 -1.05179 0.00000 0.00033 -0.00021 0.00012 -1.05167 D5 -3.14134 0.00000 0.00039 -0.00023 0.00016 -3.14118 D6 1.05155 0.00000 0.00029 -0.00019 0.00009 1.05164 D7 -3.14137 0.00000 0.00030 -0.00019 0.00011 -3.14126 D8 1.05227 0.00000 0.00036 -0.00021 0.00015 1.05242 D9 -1.03803 0.00000 0.00026 -0.00017 0.00009 -1.03794 D10 -3.10470 0.00000 -0.00002 0.00000 -0.00002 -3.10472 D11 -1.02771 0.00000 -0.00003 0.00000 -0.00004 -1.02775 D12 1.07266 0.00000 0.00006 -0.00004 0.00002 1.07268 D13 -1.01204 0.00000 -0.00001 0.00001 0.00000 -1.01204 D14 1.06495 0.00000 -0.00002 0.00000 -0.00002 1.06493 D15 -3.11787 0.00000 0.00008 -0.00004 0.00004 -3.11783 D16 1.07548 0.00000 0.00003 -0.00003 0.00000 1.07548 D17 -3.13071 0.00000 0.00002 -0.00004 -0.00002 -3.13073 D18 -1.03034 0.00000 0.00012 -0.00008 0.00004 -1.03030 D19 -1.02185 0.00000 -0.00023 0.00009 -0.00014 -1.02199 D20 -3.11305 0.00000 -0.00015 0.00005 -0.00010 -3.11315 D21 1.07038 0.00000 -0.00021 0.00009 -0.00012 1.07026 D22 1.02169 0.00000 -0.00037 0.00013 -0.00024 1.02145 D23 -1.06951 0.00000 -0.00029 0.00009 -0.00020 -1.06971 D24 3.11392 -0.00001 -0.00035 0.00012 -0.00023 3.11370 D25 3.14130 0.00000 -0.00038 0.00014 -0.00024 3.14105 D26 1.05009 0.00000 -0.00030 0.00010 -0.00020 1.04989 D27 -1.04966 0.00000 -0.00036 0.00014 -0.00023 -1.04989 D28 1.11010 -0.00001 -0.00517 0.00171 -0.00346 1.10664 D29 -1.10261 0.00002 -0.00488 0.00166 -0.00322 -1.10583 D30 -3.13752 0.00000 -0.00493 0.00165 -0.00328 -3.14080 D31 -1.07890 0.00000 -0.00002 0.00009 0.00007 -1.07883 D32 1.02649 0.00000 -0.00011 0.00014 0.00003 1.02652 D33 3.12670 0.00000 -0.00009 0.00013 0.00004 3.12673 D34 1.00886 0.00000 0.00001 0.00005 0.00006 1.00892 D35 3.11425 0.00000 -0.00009 0.00011 0.00002 3.11427 D36 -1.06873 0.00000 -0.00006 0.00009 0.00003 -1.06870 D37 3.10148 0.00000 0.00001 0.00006 0.00007 3.10155 D38 -1.07631 0.00000 -0.00009 0.00012 0.00003 -1.07628 D39 1.02389 0.00000 -0.00007 0.00010 0.00004 1.02393 Item Value Threshold Converged? Maximum Force 0.000034 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.003241 0.000060 NO RMS Displacement 0.000482 0.000040 NO Predicted change in Energy=-1.965348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180520 0.149740 0.048530 2 1 0 -2.809769 -0.875792 0.057958 3 1 0 -2.814486 0.666924 -0.838172 4 1 0 -4.270955 0.156750 0.056970 5 6 0 -1.159111 0.868873 1.270156 6 1 0 -0.812992 1.360112 2.176740 7 1 0 -0.811842 -0.164556 1.244690 8 1 0 -0.814722 1.401730 0.384095 9 6 0 -3.183490 0.145820 2.504316 10 1 0 -4.278909 0.152144 2.435589 11 1 0 -2.811885 -0.884625 2.434914 12 6 0 -3.176382 2.295884 1.270317 13 1 0 -2.785768 2.799671 0.386394 14 1 0 -4.266378 2.279758 1.241297 15 1 0 -2.831492 2.784852 2.178641 16 7 0 -2.671339 0.870482 1.269080 17 8 0 -2.688206 0.845636 3.594178 18 1 0 -2.977900 0.434434 4.420641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 H 1.089816 1.784108 0.000000 4 H 1.090490 1.789192 1.784056 0.000000 5 C 2.468931 2.690345 2.688140 3.415042 0.000000 6 H 3.405799 3.670915 3.684586 4.230722 1.087661 7 H 2.672119 2.430207 3.006702 3.671428 1.090514 8 H 2.697607 3.045273 2.456202 3.688161 1.089791 9 C 2.455791 2.677317 3.402931 2.678097 2.478723 10 H 2.627644 2.977944 3.623126 2.378637 3.406622 11 H 2.626905 2.376973 3.622209 2.977913 2.676392 12 C 2.469558 3.415223 2.688904 2.691876 2.470980 13 H 2.700392 3.690186 2.459471 3.049480 2.674889 14 H 2.671845 3.671444 3.005564 2.431011 3.412703 15 H 3.406319 4.230613 3.686064 3.671575 2.700589 16 N 1.506147 2.129660 2.121894 2.130116 1.512229 17 O 3.646679 3.934838 4.437748 3.935925 2.782041 18 H 4.386053 4.558285 5.266485 4.559685 3.663643 6 7 8 9 10 6 H 0.000000 7 H 1.786989 0.000000 8 H 1.793129 1.787145 0.000000 9 C 2.683481 2.703277 3.418144 0.000000 10 H 3.679507 3.679551 4.215529 1.097591 0.000000 11 H 3.016797 2.436248 3.663596 1.097599 1.796400 12 C 2.698682 3.412547 2.676254 2.479028 2.677508 13 H 3.028121 3.663292 2.416457 3.418582 3.665797 14 H 3.694141 4.231845 3.663285 2.705837 2.439924 15 H 2.470674 3.694626 3.033279 2.682249 3.015326 16 N 2.125332 2.128293 2.124252 1.520935 2.112116 17 O 2.406292 3.171960 3.758167 1.386668 2.086528 18 H 3.252506 3.890663 4.680673 1.948811 2.390135 11 12 13 14 15 11 H 0.000000 12 C 3.406579 0.000000 13 H 4.215584 1.089816 0.000000 14 H 3.681520 1.090502 1.787002 0.000000 15 H 3.678467 1.087700 1.792892 1.786794 0.000000 16 N 2.111711 1.512231 2.124618 2.128610 2.125503 17 O 2.086383 2.782421 3.757346 3.175434 2.405168 18 H 2.389683 3.664551 4.680428 3.895334 3.251532 16 17 18 16 N 0.000000 17 O 2.325292 0.000000 18 H 3.196319 0.967497 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): 4.5732907 2.7359439 2.7259923 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0279683720 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000014 0.000148 -0.000573 Rot= 1.000000 -0.000035 -0.000047 -0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393207638 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 -0.000002476 -0.000004528 -0.000004002 2 1 0.000002456 -0.000000854 -0.000001560 3 1 0.000001781 0.000003047 0.000000098 4 1 0.000000472 -0.000002458 -0.000000143 5 6 0.000013657 -0.000001920 0.000003240 6 1 0.000000224 0.000005635 0.000002807 7 1 -0.000001205 0.000001164 -0.000001037 8 1 -0.000004072 0.000007659 -0.000001539 9 6 0.000010346 0.000007372 0.000007906 10 1 -0.000002225 -0.000008687 -0.000001192 11 1 -0.000002755 -0.000006361 -0.000001253 12 6 -0.000010572 0.000011804 0.000003610 13 1 0.000000622 -0.000001898 -0.000000848 14 1 -0.000003835 -0.000006471 0.000001997 15 1 -0.000002303 0.000001125 0.000003439 16 7 0.000000116 -0.000000112 -0.000004702 17 8 -0.000007039 -0.000004274 0.000005469 18 1 0.000006809 -0.000000241 -0.000012288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013657 RMS 0.000005115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013020 RMS 0.000003006 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 1.05D-08 DEPred=-1.97D-08 R=-5.35D-01 Trust test=-5.35D-01 RLast= 5.80D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00118 0.00155 0.00243 0.00292 0.00396 Eigenvalues --- 0.01345 0.04537 0.04905 0.05370 0.05702 Eigenvalues --- 0.05819 0.05853 0.05880 0.05890 0.06013 Eigenvalues --- 0.06213 0.09773 0.11740 0.13355 0.14628 Eigenvalues --- 0.14855 0.15414 0.15983 0.16000 0.16000 Eigenvalues --- 0.16029 0.16147 0.16252 0.16598 0.18330 Eigenvalues --- 0.20560 0.26169 0.28198 0.28654 0.32141 Eigenvalues --- 0.35413 0.36906 0.37207 0.37223 0.37228 Eigenvalues --- 0.37230 0.37232 0.37233 0.37334 0.37345 Eigenvalues --- 0.37723 0.37875 0.54041 Use linear search instead of GDIIS. RFO step: Lambda=-1.17886378D-03 EMin=-1.17882504D-03 I= 1 Eig= -1.18D-03 Dot1= 2.19D-06 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.19D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= -6.27D-09. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02534446 RMS(Int)= 0.00223206 Iteration 2 RMS(Cart)= 0.00240121 RMS(Int)= 0.00003138 Iteration 3 RMS(Cart)= 0.00001812 RMS(Int)= 0.00002866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 -0.00075 -0.00075 2.06006 R2 2.05945 0.00000 0.00000 0.00013 0.00013 2.05958 R3 2.06073 0.00000 0.00000 -0.00120 -0.00120 2.05952 R4 2.84620 0.00001 0.00000 -0.00256 -0.00256 2.84365 R5 2.05538 0.00000 0.00000 0.00199 0.00199 2.05737 R6 2.06077 0.00000 0.00000 -0.00073 -0.00073 2.06005 R7 2.05941 0.00000 0.00000 -0.00019 -0.00019 2.05922 R8 2.85770 0.00001 0.00000 0.00619 0.00619 2.86389 R9 2.07415 0.00000 0.00000 0.00577 0.00577 2.07991 R10 2.07416 0.00000 0.00000 0.00458 0.00458 2.07875 R11 2.87415 0.00000 0.00000 0.00724 0.00724 2.88139 R12 2.62042 -0.00001 0.00000 -0.02460 -0.02460 2.59583 R13 2.05945 0.00000 0.00000 -0.00047 -0.00047 2.05899 R14 2.06075 0.00000 0.00000 -0.00078 -0.00078 2.05997 R15 2.05546 0.00000 0.00000 0.00219 0.00219 2.05765 R16 2.85770 0.00001 0.00000 0.00665 0.00665 2.86435 R17 1.82830 -0.00001 0.00000 -0.01069 -0.01069 1.81762 A1 1.91678 0.00000 0.00000 0.00007 0.00007 1.91685 A2 1.92403 0.00000 0.00000 -0.00149 -0.00150 1.92253 A3 1.90506 0.00000 0.00000 0.00393 0.00393 1.90899 A4 1.91675 0.00000 0.00000 0.00134 0.00134 1.91809 A5 1.89516 0.00000 0.00000 -0.00539 -0.00538 1.88977 A6 1.90573 0.00000 0.00000 0.00151 0.00151 1.90724 A7 1.92424 0.00000 0.00000 0.01086 0.01085 1.93510 A8 1.93510 0.00000 0.00000 -0.00016 -0.00020 1.93490 A9 1.89477 0.00000 0.00000 -0.00352 -0.00354 1.89123 A10 1.92169 0.00000 0.00000 0.00888 0.00884 1.93053 A11 1.89593 0.00000 0.00000 -0.00812 -0.00814 1.88779 A12 1.89116 -0.00001 0.00000 -0.00868 -0.00871 1.88245 A13 1.91701 -0.00001 0.00000 -0.03061 -0.03073 1.88629 A14 1.85716 0.00000 0.00000 -0.00366 -0.00363 1.85354 A15 1.98534 0.00000 0.00000 0.01708 0.01704 2.00238 A16 1.85662 0.00000 0.00000 0.00222 0.00225 1.85887 A17 1.98512 0.00000 0.00000 0.02585 0.02584 2.01095 A18 1.85208 0.00000 0.00000 -0.01286 -0.01281 1.83927 A19 1.92145 0.00001 0.00000 0.01113 0.01109 1.93253 A20 1.93463 0.00000 0.00000 0.00187 0.00184 1.93647 A21 1.89163 -0.00001 0.00000 -0.01002 -0.01005 1.88158 A22 1.92389 0.00000 0.00000 0.00607 0.00606 1.92996 A23 1.89637 0.00000 0.00000 -0.00877 -0.00879 1.88758 A24 1.89496 0.00000 0.00000 -0.00099 -0.00100 1.89396 A25 1.91573 0.00000 0.00000 0.00684 0.00681 1.92254 A26 1.89264 0.00000 0.00000 0.00287 0.00290 1.89554 A27 1.91645 0.00000 0.00000 0.00446 0.00442 1.92087 A28 1.91309 0.00000 0.00000 -0.00784 -0.00785 1.90524 A29 1.91237 0.00000 0.00000 0.00534 0.00524 1.91761 A30 1.91344 0.00000 0.00000 -0.01176 -0.01176 1.90168 A31 1.92831 0.00000 0.00000 0.00786 0.00786 1.93617 D1 1.03755 0.00000 0.00000 -0.00094 -0.00094 1.03662 D2 -1.05196 0.00000 0.00000 0.00283 0.00282 -1.04914 D3 3.14087 0.00000 0.00000 0.01276 0.01276 -3.12956 D4 -1.05167 0.00000 0.00000 -0.00013 -0.00013 -1.05180 D5 -3.14118 0.00000 0.00000 0.00364 0.00363 -3.13755 D6 1.05164 0.00000 0.00000 0.01357 0.01357 1.06521 D7 -3.14126 0.00000 0.00000 0.00055 0.00056 -3.14069 D8 1.05242 0.00000 0.00000 0.00432 0.00432 1.05674 D9 -1.03794 0.00000 0.00000 0.01426 0.01426 -1.02368 D10 -3.10472 0.00000 0.00000 -0.00365 -0.00363 -3.10835 D11 -1.02775 0.00000 0.00000 -0.00077 -0.00075 -1.02850 D12 1.07268 0.00000 0.00000 -0.01679 -0.01680 1.05588 D13 -1.01204 0.00000 0.00000 0.00266 0.00267 -1.00938 D14 1.06493 0.00000 0.00000 0.00555 0.00554 1.07047 D15 -3.11783 0.00000 0.00000 -0.01047 -0.01050 -3.12833 D16 1.07548 0.00000 0.00000 0.00366 0.00368 1.07916 D17 -3.13073 0.00000 0.00000 0.00655 0.00655 -3.12418 D18 -1.03030 0.00000 0.00000 -0.00947 -0.00949 -1.03979 D19 -1.02199 0.00000 0.00000 0.05401 0.05400 -0.96798 D20 -3.11315 0.00000 0.00000 0.04860 0.04863 -3.06452 D21 1.07026 0.00000 0.00000 0.05422 0.05418 1.12444 D22 1.02145 0.00000 0.00000 0.01819 0.01821 1.03966 D23 -1.06971 0.00000 0.00000 0.01278 0.01283 -1.05688 D24 3.11370 0.00000 0.00000 0.01840 0.01839 3.13208 D25 3.14105 0.00000 0.00000 0.04273 0.04272 -3.09941 D26 1.04989 0.00000 0.00000 0.03733 0.03735 1.08724 D27 -1.04989 0.00000 0.00000 0.04294 0.04290 -1.00699 D28 1.10664 0.00000 0.00000 0.16019 0.16028 1.26692 D29 -1.10583 0.00000 0.00000 0.16539 0.16531 -0.94052 D30 -3.14080 0.00000 0.00000 0.15682 0.15680 -2.98400 D31 -1.07883 0.00000 0.00000 0.00746 0.00745 -1.07138 D32 1.02652 0.00000 0.00000 0.02204 0.02205 1.04857 D33 3.12673 0.00000 0.00000 0.00841 0.00840 3.13513 D34 1.00892 0.00000 0.00000 0.01001 0.01001 1.01894 D35 3.11427 0.00000 0.00000 0.02460 0.02462 3.13889 D36 -1.06870 0.00000 0.00000 0.01096 0.01097 -1.05773 D37 3.10155 0.00000 0.00000 0.01165 0.01164 3.11319 D38 -1.07628 0.00000 0.00000 0.02623 0.02624 -1.05004 D39 1.02393 0.00000 0.00000 0.01260 0.01259 1.03652 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.150633 0.000060 NO RMS Displacement 0.026039 0.000040 NO Predicted change in Energy=-6.078426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181978 0.151940 0.044925 2 1 0 -2.821241 -0.876738 0.054402 3 1 0 -2.805171 0.667709 -0.838164 4 1 0 -4.271715 0.167725 0.046965 5 6 0 -1.157060 0.861959 1.281123 6 1 0 -0.821031 1.358292 2.189991 7 1 0 -0.823144 -0.175534 1.258973 8 1 0 -0.810138 1.395561 0.396620 9 6 0 -3.190713 0.151787 2.505290 10 1 0 -4.286121 0.115888 2.404268 11 1 0 -2.809044 -0.878504 2.451590 12 6 0 -3.179342 2.299386 1.275744 13 1 0 -2.793329 2.796821 0.386524 14 1 0 -4.269010 2.273157 1.260745 15 1 0 -2.820663 2.786580 2.181067 16 7 0 -2.672448 0.870951 1.264681 17 8 0 -2.735809 0.889667 3.570896 18 1 0 -2.898188 0.431188 4.400696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090137 0.000000 3 H 1.089885 1.783885 0.000000 4 H 1.089853 1.787409 1.784429 0.000000 5 C 2.476410 2.701372 2.691724 3.421430 0.000000 6 H 3.410375 3.681975 3.685571 4.232875 1.088716 7 H 2.673060 2.436201 3.006239 3.671435 1.090130 8 H 2.701094 3.053685 2.456545 3.689492 1.089693 9 C 2.460380 2.683510 3.404923 2.685551 2.477635 10 H 2.605173 2.941607 3.607088 2.357917 3.407213 11 H 2.644415 2.397220 3.635006 3.002703 2.669879 12 C 2.475167 3.421649 2.696476 2.692055 2.481098 13 H 2.695020 3.688647 2.456240 3.035304 2.687261 14 H 2.675709 3.670577 3.020878 2.430249 3.417035 15 H 3.411009 4.235871 3.688579 3.676730 2.698451 16 N 1.504794 2.131041 2.116809 2.129558 1.515503 17 O 3.629846 3.936143 4.415188 3.911304 2.781416 18 H 4.373929 4.539479 5.245022 4.572851 3.598448 6 7 8 9 10 6 H 0.000000 7 H 1.794274 0.000000 8 H 1.793791 1.792250 0.000000 9 C 2.677771 2.695520 3.414761 0.000000 10 H 3.687321 3.659076 4.213154 1.100642 0.000000 11 H 3.003978 2.420806 3.659221 1.100025 1.781239 12 C 2.698728 3.417189 2.683819 2.474690 2.695588 13 H 3.035098 3.671197 2.428307 3.412226 3.672482 14 H 3.686331 4.227302 3.671605 2.685484 2.441669 15 H 2.457359 3.689778 3.026780 2.680334 3.054502 16 N 2.126368 2.124874 2.120599 1.524764 2.114881 17 O 2.406841 3.184011 3.747020 1.373652 2.088834 18 H 3.171959 3.813705 4.617639 1.938092 2.451836 11 12 13 14 15 11 H 0.000000 12 C 3.408624 0.000000 13 H 4.215775 1.089569 0.000000 14 H 3.671863 1.090087 1.793355 0.000000 15 H 3.675072 1.088860 1.794781 1.791175 0.000000 16 N 2.118491 1.515747 2.120082 2.124902 2.128700 17 O 2.093952 2.729790 3.712246 3.098637 2.353105 18 H 2.349947 3.651649 4.660558 3.889897 3.237381 16 17 18 16 N 0.000000 17 O 2.307161 0.000000 18 H 3.174735 0.961841 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): 4.5656340 2.7540729 2.7491735 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.4796024060 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.003918 -0.009103 0.036707 Rot= 0.999991 0.002472 0.003263 0.000606 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392797022 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0095 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 0.001120197 0.001351331 -0.000531466 2 1 0.000389577 -0.000231739 0.000284551 3 1 -0.000338565 -0.000424987 -0.000456251 4 1 -0.000363179 0.000225586 0.000036513 5 6 -0.003375445 0.001566846 -0.001199566 6 1 0.000109451 -0.000930921 -0.000623396 7 1 0.001079073 0.000325007 -0.000088658 8 1 0.001071608 -0.000463288 -0.000021345 9 6 -0.004064258 -0.005038540 -0.010140166 10 1 0.000821486 0.002377772 0.001319288 11 1 0.002010992 0.001846755 0.001554644 12 6 0.002227731 -0.002159808 -0.001030118 13 1 -0.000832222 0.000870648 -0.000136287 14 1 -0.000071348 0.001091295 -0.000237442 15 1 -0.000783036 -0.000238807 -0.001027598 16 7 -0.000470174 -0.001357821 0.003185630 17 8 0.002158340 0.003688886 0.004036259 18 1 -0.000690228 -0.002498216 0.005075407 ------------------------------------------------------------------- Cartesian Forces: Max 0.010140166 RMS 0.002279484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008196880 RMS 0.001560257 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 14 11 ITU= 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99741. Iteration 1 RMS(Cart)= 0.02636084 RMS(Int)= 0.00225133 Iteration 2 RMS(Cart)= 0.00228280 RMS(Int)= 0.00001438 Iteration 3 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06006 0.00035 0.00074 0.00000 0.00074 2.06080 R2 2.05958 0.00005 -0.00013 0.00000 -0.00013 2.05945 R3 2.05952 0.00037 0.00120 0.00000 0.00120 2.06072 R4 2.84365 -0.00017 0.00251 0.00000 0.00251 2.84616 R5 2.05737 -0.00091 -0.00199 0.00000 -0.00199 2.05538 R6 2.06005 0.00003 0.00072 0.00000 0.00072 2.06077 R7 2.05922 0.00013 0.00018 0.00000 0.00018 2.05940 R8 2.86389 -0.00114 -0.00623 0.00000 -0.00623 2.85765 R9 2.07991 -0.00102 -0.00575 0.00000 -0.00575 2.07416 R10 2.07875 -0.00111 -0.00459 0.00000 -0.00459 2.07416 R11 2.88139 0.00124 -0.00716 0.00000 -0.00716 2.87423 R12 2.59583 0.00820 0.02449 0.00000 0.02449 2.62031 R13 2.05899 0.00021 0.00046 0.00000 0.00046 2.05945 R14 2.05997 0.00005 0.00078 0.00000 0.00078 2.06074 R15 2.05765 -0.00122 -0.00219 0.00000 -0.00219 2.05546 R16 2.86435 -0.00061 -0.00667 0.00000 -0.00667 2.85768 R17 1.81762 0.00569 0.01066 0.00000 0.01066 1.82828 A1 1.91685 -0.00019 -0.00008 0.00000 -0.00008 1.91678 A2 1.92253 0.00036 0.00150 0.00000 0.00150 1.92403 A3 1.90899 -0.00071 -0.00392 0.00000 -0.00392 1.90507 A4 1.91809 -0.00035 -0.00134 0.00000 -0.00134 1.91675 A5 1.88977 0.00119 0.00538 0.00000 0.00538 1.89515 A6 1.90724 -0.00029 -0.00150 0.00000 -0.00150 1.90573 A7 1.93510 -0.00091 -0.01083 0.00000 -0.01083 1.92427 A8 1.93490 -0.00051 0.00019 0.00000 0.00019 1.93509 A9 1.89123 0.00019 0.00352 0.00000 0.00352 1.89475 A10 1.93053 -0.00127 -0.00884 0.00000 -0.00884 1.92169 A11 1.88779 0.00127 0.00814 0.00000 0.00814 1.89593 A12 1.88245 0.00139 0.00872 0.00000 0.00872 1.89117 A13 1.88629 0.00221 0.03068 0.00000 0.03068 1.91697 A14 1.85354 -0.00145 0.00355 0.00000 0.00355 1.85709 A15 2.00238 -0.00257 -0.01698 0.00000 -0.01698 1.98540 A16 1.85887 -0.00163 -0.00225 0.00000 -0.00225 1.85661 A17 2.01095 -0.00331 -0.02570 0.00000 -0.02570 1.98525 A18 1.83927 0.00700 0.01273 0.00000 0.01273 1.85200 A19 1.93253 -0.00132 -0.01107 0.00000 -0.01107 1.92146 A20 1.93647 -0.00059 -0.00185 0.00000 -0.00185 1.93462 A21 1.88158 0.00133 0.01004 0.00000 0.01004 1.89163 A22 1.92996 -0.00078 -0.00606 0.00000 -0.00606 1.92390 A23 1.88758 0.00126 0.00879 0.00000 0.00879 1.89637 A24 1.89396 0.00025 0.00100 0.00000 0.00100 1.89496 A25 1.92254 -0.00021 -0.00677 0.00000 -0.00677 1.91578 A26 1.89554 -0.00038 -0.00290 0.00000 -0.00290 1.89264 A27 1.92087 -0.00041 -0.00439 0.00000 -0.00439 1.91648 A28 1.90524 0.00052 0.00783 0.00000 0.00783 1.91307 A29 1.91761 -0.00047 -0.00522 0.00000 -0.00522 1.91239 A30 1.90168 0.00097 0.01168 0.00000 0.01168 1.91336 A31 1.93617 0.00066 -0.00781 0.00000 -0.00781 1.92835 D1 1.03662 0.00051 0.00088 0.00000 0.00088 1.03750 D2 -1.04914 0.00023 -0.00288 0.00000 -0.00288 -1.05202 D3 -3.12956 -0.00048 -0.01274 0.00000 -0.01274 3.14088 D4 -1.05180 0.00044 0.00007 0.00000 0.00007 -1.05172 D5 -3.13755 0.00017 -0.00369 0.00000 -0.00369 -3.14124 D6 1.06521 -0.00054 -0.01355 0.00000 -0.01355 1.05166 D7 -3.14069 0.00034 -0.00061 0.00000 -0.00061 -3.14130 D8 1.05674 0.00006 -0.00437 0.00000 -0.00437 1.05237 D9 -1.02368 -0.00065 -0.01423 0.00000 -0.01423 -1.03791 D10 -3.10835 0.00000 0.00365 0.00000 0.00365 -3.10470 D11 -1.02850 -0.00027 0.00079 0.00000 0.00079 -1.02771 D12 1.05588 0.00095 0.01674 0.00000 0.01674 1.07262 D13 -1.00938 -0.00026 -0.00263 0.00000 -0.00263 -1.01200 D14 1.07047 -0.00053 -0.00548 0.00000 -0.00548 1.06499 D15 -3.12833 0.00070 0.01046 0.00000 0.01046 -3.11787 D16 1.07916 -0.00028 -0.00364 0.00000 -0.00364 1.07552 D17 -3.12418 -0.00056 -0.00649 0.00000 -0.00649 -3.13067 D18 -1.03979 0.00067 0.00945 0.00000 0.00945 -1.03034 D19 -0.96798 -0.00057 -0.05368 0.00000 -0.05368 -1.02166 D20 -3.06452 -0.00039 -0.04835 0.00000 -0.04835 -3.11287 D21 1.12444 -0.00072 -0.05386 0.00000 -0.05386 1.07057 D22 1.03966 0.00053 -0.01798 0.00000 -0.01798 1.02168 D23 -1.05688 0.00070 -0.01265 0.00000 -0.01265 -1.06952 D24 3.13208 0.00038 -0.01816 0.00000 -0.01816 3.11392 D25 -3.09941 -0.00046 -0.04239 0.00000 -0.04239 3.14139 D26 1.08724 -0.00029 -0.03706 0.00000 -0.03706 1.05018 D27 -1.00699 -0.00061 -0.04257 0.00000 -0.04257 -1.04956 D28 1.26692 -0.00114 -0.15746 0.00000 -0.15746 1.10946 D29 -0.94052 0.00111 -0.16259 0.00000 -0.16259 -1.10311 D30 -2.98400 0.00026 -0.15409 0.00000 -0.15409 -3.13808 D31 -1.07138 0.00036 -0.00744 0.00000 -0.00744 -1.07882 D32 1.04857 -0.00047 -0.02196 0.00000 -0.02196 1.02661 D33 3.13513 0.00047 -0.00837 0.00000 -0.00837 3.12677 D34 1.01894 0.00023 -0.00999 0.00000 -0.00999 1.00895 D35 3.13889 -0.00060 -0.02451 0.00000 -0.02451 3.11438 D36 -1.05773 0.00034 -0.01092 0.00000 -0.01092 -1.06865 D37 3.11319 0.00015 -0.01161 0.00000 -0.01161 3.10158 D38 -1.05004 -0.00067 -0.02613 0.00000 -0.02613 -1.07617 D39 1.03652 0.00027 -0.01254 0.00000 -0.01254 1.02398 Item Value Threshold Converged? Maximum Force 0.008197 0.000015 NO RMS Force 0.001560 0.000010 NO Maximum Displacement 0.148017 0.000060 NO RMS Displacement 0.025728 0.000040 NO Predicted change in Energy=-1.032198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180512 0.149739 0.048522 2 1 0 -2.809786 -0.875798 0.058005 3 1 0 -2.814417 0.666878 -0.838180 4 1 0 -4.270943 0.156773 0.056894 5 6 0 -1.159185 0.868846 1.270294 6 1 0 -0.813173 1.360116 2.176903 7 1 0 -0.811954 -0.164595 1.244895 8 1 0 -0.814665 1.401668 0.384265 9 6 0 -3.183700 0.145953 2.504325 10 1 0 -4.279108 0.152092 2.435269 11 1 0 -2.811955 -0.884454 2.435140 12 6 0 -3.176401 2.295916 1.270240 13 1 0 -2.785753 2.799674 0.386318 14 1 0 -4.266394 2.279806 1.241206 15 1 0 -2.831510 2.784900 2.178558 16 7 0 -2.671389 0.870515 1.269044 17 8 0 -2.688787 0.846118 3.594059 18 1 0 -2.976515 0.433687 4.420579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 H 1.089816 1.784102 0.000000 4 H 1.090486 1.789185 1.784049 0.000000 5 C 2.468928 2.690337 2.688168 3.415030 0.000000 6 H 3.405776 3.670899 3.684600 4.230679 1.087662 7 H 2.672112 2.430196 3.006727 3.671407 1.090512 8 H 2.697643 3.045292 2.456276 3.688196 1.089790 9 C 2.455809 2.677363 3.402951 2.678085 2.478723 10 H 2.627448 2.977725 3.622954 2.378394 3.406585 11 H 2.627039 2.377151 3.622328 2.978062 2.676299 12 C 2.469552 3.415214 2.688909 2.691870 2.470970 13 H 2.700389 3.690185 2.459479 3.049465 2.674927 14 H 2.671857 3.671445 3.005598 2.431026 3.412683 15 H 3.406307 4.230594 3.686057 3.671577 2.700533 16 N 1.506121 2.129643 2.121867 2.130096 1.512205 17 O 3.646584 3.934884 4.437641 3.935728 2.782101 18 H 4.386015 4.557916 5.266422 4.560041 3.662833 6 7 8 9 10 6 H 0.000000 7 H 1.787005 0.000000 8 H 1.793120 1.787141 0.000000 9 C 2.683429 2.703292 3.418158 0.000000 10 H 3.679508 3.679462 4.215498 1.097600 0.000000 11 H 3.016605 2.436161 3.663551 1.097597 1.796376 12 C 2.698630 3.412531 2.676271 2.478984 2.677543 13 H 3.028133 3.663323 2.416529 3.418560 3.665788 14 H 3.694062 4.231816 3.663319 2.705740 2.439901 15 H 2.470566 3.694572 3.033230 2.682201 3.015479 16 N 2.125295 2.128270 2.124236 1.520977 2.112102 17 O 2.406336 3.172163 3.758158 1.386611 2.086525 18 H 3.251523 3.889503 4.680002 1.948780 2.391129 11 12 13 14 15 11 H 0.000000 12 C 3.406548 0.000000 13 H 4.215585 1.089814 0.000000 14 H 3.681496 1.090499 1.787007 0.000000 15 H 3.678366 1.087703 1.792885 1.786796 0.000000 16 N 2.111742 1.512219 2.124604 2.128596 2.125494 17 O 2.086419 2.782053 3.757045 3.174937 2.404764 18 H 2.388837 3.665036 4.680763 3.896198 3.252059 16 17 18 16 N 0.000000 17 O 2.325208 0.000000 18 H 3.196262 0.967482 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): 4.5733590 2.7360670 2.7261209 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0317936797 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000011 -0.000020 0.000091 Rot= 1.000000 0.000007 0.000008 0.000001 Ang= 0.00 deg. B after Tr= -0.004138 0.009147 -0.036120 Rot= 0.999992 -0.002439 -0.003220 -0.000598 Ang= -0.47 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393207654 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 -0.000001338 -0.000002485 -0.000013210 2 1 0.000003547 -0.000003585 -0.000001115 3 1 0.000001426 0.000002139 -0.000001610 4 1 -0.000001934 -0.000002368 -0.000000173 5 6 0.000016956 0.000003552 -0.000000189 6 1 0.000001756 0.000003345 0.000001668 7 1 0.000000752 0.000000150 -0.000001314 8 1 -0.000002728 0.000007834 -0.000003334 9 6 0.000005302 0.000002531 -0.000043426 10 1 -0.000002446 -0.000004494 0.000006472 11 1 0.000000482 -0.000005029 0.000007430 12 6 -0.000007140 0.000018848 0.000000029 13 1 0.000000179 -0.000001115 -0.000003384 14 1 -0.000005492 -0.000005161 0.000002219 15 1 -0.000005202 0.000001688 0.000000723 16 7 -0.000007849 -0.000014021 0.000016295 17 8 -0.000001297 0.000005901 0.000032533 18 1 0.000005027 -0.000007731 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043426 RMS 0.000009537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028947 RMS 0.000006422 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 14 11 15 ITU= 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00227 0.00245 0.00345 0.00561 Eigenvalues --- 0.04607 0.04905 0.05133 0.05627 0.05766 Eigenvalues --- 0.05837 0.05869 0.05884 0.05942 0.06066 Eigenvalues --- 0.06254 0.11474 0.13352 0.14003 0.14706 Eigenvalues --- 0.15221 0.15564 0.15999 0.16000 0.16002 Eigenvalues --- 0.16100 0.16163 0.16349 0.16959 0.19708 Eigenvalues --- 0.24219 0.27419 0.28513 0.28653 0.35411 Eigenvalues --- 0.36823 0.37085 0.37222 0.37226 0.37230 Eigenvalues --- 0.37230 0.37235 0.37290 0.37345 0.37489 Eigenvalues --- 0.39356 0.56193 0.76195 RFO step: Lambda=-4.69300918D-07 EMin= 2.51649001D-05 Quartic linear search produced a step of -0.00171. Iteration 1 RMS(Cart)= 0.01070984 RMS(Int)= 0.00045482 Iteration 2 RMS(Cart)= 0.00047236 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 -0.00022 -0.00022 2.06058 R2 2.05945 0.00000 0.00000 -0.00004 -0.00004 2.05941 R3 2.06072 0.00000 0.00000 -0.00020 -0.00020 2.06051 R4 2.84616 0.00002 0.00000 -0.00146 -0.00146 2.84469 R5 2.05538 0.00000 0.00000 -0.00018 -0.00018 2.05521 R6 2.06077 0.00000 0.00000 -0.00010 -0.00010 2.06067 R7 2.05940 0.00000 0.00000 -0.00013 -0.00013 2.05927 R8 2.85765 0.00002 0.00000 -0.00212 -0.00212 2.85553 R9 2.07416 0.00000 0.00000 -0.00008 -0.00008 2.07409 R10 2.07416 0.00000 0.00000 -0.00057 -0.00057 2.07359 R11 2.87423 0.00000 0.00000 0.00203 0.00203 2.87626 R12 2.62031 0.00003 0.00000 -0.00117 -0.00117 2.61914 R13 2.05945 0.00000 0.00000 -0.00012 -0.00012 2.05933 R14 2.06074 0.00000 0.00000 -0.00017 -0.00017 2.06057 R15 2.05546 0.00000 0.00000 -0.00007 -0.00007 2.05539 R16 2.85768 0.00002 0.00000 -0.00135 -0.00135 2.85634 R17 1.82828 0.00000 0.00000 0.00001 0.00001 1.82828 A1 1.91678 0.00000 0.00000 -0.00008 -0.00008 1.91669 A2 1.92403 0.00000 0.00000 0.00017 0.00017 1.92420 A3 1.90507 0.00000 0.00000 -0.00014 -0.00014 1.90493 A4 1.91675 0.00000 0.00000 -0.00026 -0.00026 1.91649 A5 1.89515 0.00000 0.00000 0.00037 0.00037 1.89552 A6 1.90573 0.00000 0.00000 -0.00006 -0.00006 1.90567 A7 1.92427 0.00000 0.00000 -0.00012 -0.00012 1.92414 A8 1.93509 0.00000 0.00000 -0.00040 -0.00040 1.93469 A9 1.89475 0.00000 0.00000 -0.00061 -0.00061 1.89414 A10 1.92169 0.00000 0.00000 -0.00083 -0.00083 1.92086 A11 1.89593 0.00000 0.00000 0.00086 0.00086 1.89679 A12 1.89117 0.00000 0.00000 0.00115 0.00115 1.89232 A13 1.91697 0.00000 0.00000 0.00123 0.00123 1.91820 A14 1.85709 0.00000 0.00000 -0.00228 -0.00228 1.85481 A15 1.98540 -0.00001 0.00000 0.00052 0.00051 1.98592 A16 1.85661 0.00000 0.00000 -0.00046 -0.00046 1.85616 A17 1.98525 -0.00001 0.00000 0.00210 0.00210 1.98735 A18 1.85200 0.00003 0.00000 -0.00166 -0.00166 1.85034 A19 1.92146 0.00000 0.00000 -0.00053 -0.00053 1.92093 A20 1.93462 0.00000 0.00000 -0.00060 -0.00060 1.93402 A21 1.89163 -0.00001 0.00000 0.00090 0.00090 1.89253 A22 1.92390 0.00000 0.00000 -0.00038 -0.00038 1.92352 A23 1.89637 0.00000 0.00000 0.00080 0.00080 1.89717 A24 1.89496 0.00001 0.00000 -0.00014 -0.00014 1.89483 A25 1.91578 0.00000 0.00000 0.00074 0.00074 1.91652 A26 1.89264 0.00000 0.00000 -0.00007 -0.00007 1.89257 A27 1.91648 0.00000 0.00000 0.00051 0.00051 1.91699 A28 1.91307 0.00000 0.00000 0.00015 0.00015 1.91322 A29 1.91239 0.00000 0.00000 0.00031 0.00031 1.91270 A30 1.91336 0.00000 0.00000 -0.00165 -0.00165 1.91171 A31 1.92835 0.00000 0.00000 0.00087 0.00087 1.92923 D1 1.03750 0.00000 0.00000 -0.00169 -0.00169 1.03580 D2 -1.05202 0.00000 0.00000 -0.00227 -0.00227 -1.05429 D3 3.14088 0.00000 0.00000 -0.00052 -0.00052 3.14036 D4 -1.05172 0.00000 0.00000 -0.00173 -0.00173 -1.05346 D5 -3.14124 0.00000 0.00000 -0.00230 -0.00230 3.13964 D6 1.05166 0.00000 0.00000 -0.00056 -0.00056 1.05110 D7 -3.14130 0.00000 0.00000 -0.00160 -0.00160 3.14028 D8 1.05237 0.00000 0.00000 -0.00218 -0.00218 1.05019 D9 -1.03791 0.00000 0.00000 -0.00043 -0.00043 -1.03835 D10 -3.10470 0.00000 0.00000 -0.00002 -0.00002 -3.10473 D11 -1.02771 0.00000 0.00000 0.00043 0.00043 -1.02728 D12 1.07262 0.00000 0.00000 -0.00131 -0.00131 1.07131 D13 -1.01200 0.00000 0.00000 -0.00003 -0.00003 -1.01203 D14 1.06499 0.00000 0.00000 0.00043 0.00043 1.06542 D15 -3.11787 0.00000 0.00000 -0.00131 -0.00131 -3.11918 D16 1.07552 0.00000 0.00000 0.00014 0.00014 1.07566 D17 -3.13067 0.00000 0.00000 0.00059 0.00059 -3.13008 D18 -1.03034 0.00000 0.00000 -0.00115 -0.00115 -1.03149 D19 -1.02166 0.00000 0.00000 0.00617 0.00617 -1.01549 D20 -3.11287 0.00000 0.00000 0.00523 0.00523 -3.10764 D21 1.07057 0.00000 0.00000 0.00578 0.00578 1.07635 D22 1.02168 0.00000 0.00000 0.00627 0.00627 1.02795 D23 -1.06952 0.00000 0.00000 0.00533 0.00533 -1.06420 D24 3.11392 0.00000 0.00000 0.00588 0.00588 3.11979 D25 3.14139 0.00000 0.00000 0.00761 0.00761 -3.13418 D26 1.05018 0.00000 0.00000 0.00667 0.00667 1.05685 D27 -1.04956 0.00000 0.00000 0.00722 0.00722 -1.04234 D28 1.10946 -0.00001 0.00000 0.07846 0.07846 1.18792 D29 -1.10311 0.00001 0.00000 0.07443 0.07443 -1.02868 D30 -3.13808 0.00000 0.00000 0.07491 0.07491 -3.06318 D31 -1.07882 0.00000 0.00000 -0.00090 -0.00090 -1.07972 D32 1.02661 0.00000 0.00000 0.00053 0.00053 1.02715 D33 3.12677 0.00000 0.00000 -0.00011 -0.00011 3.12665 D34 1.00895 0.00000 0.00000 -0.00056 -0.00056 1.00839 D35 3.11438 0.00000 0.00000 0.00087 0.00087 3.11525 D36 -1.06865 0.00000 0.00000 0.00022 0.00022 -1.06842 D37 3.10158 0.00000 0.00000 -0.00062 -0.00062 3.10096 D38 -1.07617 0.00000 0.00000 0.00080 0.00080 -1.07537 D39 1.02398 0.00000 0.00000 0.00016 0.00016 1.02414 Item Value Threshold Converged? Maximum Force 0.000029 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.074376 0.000060 NO RMS Displacement 0.010733 0.000040 NO Predicted change in Energy=-2.344846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.180085 0.149713 0.048467 2 1 0 -2.809304 -0.875664 0.059666 3 1 0 -2.812988 0.665689 -0.838471 4 1 0 -4.270417 0.156827 0.055305 5 6 0 -1.161897 0.868293 1.273899 6 1 0 -0.818660 1.360773 2.180793 7 1 0 -0.814718 -0.165171 1.251194 8 1 0 -0.813173 1.399237 0.388474 9 6 0 -3.190075 0.149413 2.504440 10 1 0 -4.284909 0.152996 2.427216 11 1 0 -2.814450 -0.879628 2.440880 12 6 0 -3.176821 2.296460 1.267621 13 1 0 -2.784250 2.800313 0.384687 14 1 0 -4.266684 2.281911 1.236388 15 1 0 -2.833466 2.785620 2.176384 16 7 0 -2.672967 0.871403 1.268330 17 8 0 -2.704124 0.857587 3.592240 18 1 0 -2.937158 0.412065 4.418821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090414 0.000000 3 H 1.089794 1.783938 0.000000 4 H 1.090377 1.789109 1.783782 0.000000 5 C 2.468020 2.688810 2.688727 3.413803 0.000000 6 H 3.404381 3.669264 3.684622 4.228689 1.087569 7 H 2.672202 2.429591 3.008340 3.670925 1.090458 8 H 2.697996 3.044311 2.458199 3.688783 1.089719 9 C 2.455993 2.678188 3.403497 2.676836 2.478815 10 H 2.622803 2.973357 3.618580 2.371958 3.405142 11 H 2.629995 2.381223 3.625210 2.980779 2.673575 12 C 2.468779 3.414176 2.688385 2.691411 2.469740 13 H 2.701001 3.690403 2.460398 3.050443 2.674963 14 H 2.671727 3.671364 3.005070 2.431245 3.411660 15 H 3.405317 4.229194 3.685631 3.670743 2.699030 16 N 1.505348 2.128780 2.121446 2.129295 1.511083 17 O 3.644990 3.936280 4.436201 3.931189 2.784472 18 H 4.384956 4.547178 5.264871 4.569792 3.640086 6 7 8 9 10 6 H 0.000000 7 H 1.786806 0.000000 8 H 1.792740 1.786522 0.000000 9 C 2.682489 2.704054 3.418922 0.000000 10 H 3.678903 3.677837 4.214562 1.097560 0.000000 11 H 3.011680 2.434076 3.662062 1.097297 1.796872 12 C 2.696352 3.411661 2.676703 2.477843 2.677117 13 H 3.026849 3.663876 2.418299 3.418378 3.664995 14 H 3.691784 4.231371 3.663988 2.704549 2.439402 15 H 2.467722 3.693033 3.033193 2.680368 3.016672 16 N 2.123800 2.127880 2.124050 1.522050 2.111275 17 O 2.408392 3.177481 3.759414 1.385989 2.086290 18 H 3.224414 3.856399 4.661492 1.948797 2.418686 11 12 13 14 15 11 H 0.000000 12 C 3.405199 0.000000 13 H 4.215543 1.089749 0.000000 14 H 3.681727 1.090408 1.786546 0.000000 15 H 3.674828 1.087667 1.792433 1.786458 0.000000 16 N 2.112108 1.511507 2.124594 2.128494 2.124746 17 O 2.087035 2.774464 3.750866 3.165491 2.395556 18 H 2.365540 3.679462 4.690559 3.923244 3.266961 16 17 18 16 N 0.000000 17 O 2.324160 0.000000 18 H 3.194743 0.967487 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5764683 2.7384777 2.7285314 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.1225044444 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000543 -0.003416 0.013974 Rot= 0.999999 0.000824 0.001157 0.000205 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393209213 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000068233 -0.000050695 -0.000247808 2 1 0.000004489 -0.000102639 -0.000031478 3 1 0.000021295 0.000011420 -0.000023737 4 1 -0.000070557 -0.000032970 -0.000024913 5 6 0.000417082 0.000064971 0.000023518 6 1 0.000070329 0.000021847 0.000037148 7 1 -0.000037084 -0.000076774 -0.000009899 8 1 -0.000052898 0.000068961 -0.000065413 9 6 0.000270983 0.000341639 -0.000775830 10 1 -0.000098821 -0.000067389 0.000166733 11 1 -0.000068707 -0.000118887 0.000183267 12 6 -0.000068255 0.000454970 -0.000013102 13 1 0.000069921 -0.000053069 -0.000090409 14 1 -0.000068153 -0.000072931 0.000029912 15 1 -0.000030183 0.000061828 0.000007293 16 7 -0.000227657 -0.000349155 0.000276022 17 8 -0.000126448 -0.000058034 0.000574504 18 1 0.000062895 -0.000043093 -0.000015806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775830 RMS 0.000193798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680817 RMS 0.000136321 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 14 11 15 16 DE= -1.56D-06 DEPred=-2.34D-07 R= 6.65D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.1213D-01 3.9951D-01 Trust test= 6.65D+00 RLast= 1.33D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00079 0.00002 0.00224 0.00245 0.00506 Eigenvalues --- 0.04399 0.04582 0.04921 0.05464 0.05669 Eigenvalues --- 0.05809 0.05854 0.05875 0.05896 0.06006 Eigenvalues --- 0.06152 0.10491 0.12704 0.13342 0.14635 Eigenvalues --- 0.14991 0.15423 0.15928 0.15994 0.16000 Eigenvalues --- 0.16002 0.16051 0.16325 0.16620 0.18284 Eigenvalues --- 0.23337 0.26816 0.28269 0.28635 0.33930 Eigenvalues --- 0.36205 0.36904 0.37208 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37272 0.37336 0.37392 Eigenvalues --- 0.37623 0.52859 0.72017 Eigenvalue 2 is 2.25D-05 Eigenvector: D28 D30 D29 D38 D37 1 0.41678 0.38668 0.38563 -0.15695 -0.15526 D32 D31 D35 D34 D39 1 -0.15415 -0.15246 -0.15231 -0.15062 -0.14942 Use linear search instead of GDIIS. RFO step: Lambda=-7.97152251D-04 EMin=-7.89817899D-04 I= 1 Eig= -7.90D-04 Dot1= -4.04D-05 I= 1 Stepn= -5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.04D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= 4.83D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05930201 RMS(Int)= 0.00506527 Iteration 2 RMS(Cart)= 0.00439420 RMS(Int)= 0.00006400 Iteration 3 RMS(Cart)= 0.00005573 RMS(Int)= 0.00001928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06058 0.00010 0.00000 -0.00159 -0.00159 2.05899 R2 2.05941 0.00003 0.00000 -0.00100 -0.00100 2.05841 R3 2.06051 0.00007 0.00000 -0.00228 -0.00228 2.05823 R4 2.84469 0.00039 0.00000 -0.00074 -0.00074 2.84395 R5 2.05521 0.00006 0.00000 0.00120 0.00120 2.05641 R6 2.06067 0.00006 0.00000 -0.00155 -0.00155 2.05912 R7 2.05927 0.00007 0.00000 -0.00223 -0.00223 2.05703 R8 2.85553 0.00040 0.00000 0.00185 0.00185 2.85738 R9 2.07409 0.00009 0.00000 0.00114 0.00114 2.07523 R10 2.07359 0.00008 0.00000 -0.00050 -0.00050 2.07308 R11 2.87626 0.00007 0.00000 0.00985 0.00985 2.88611 R12 2.61914 0.00037 0.00000 -0.00689 -0.00689 2.61225 R13 2.05933 0.00008 0.00000 -0.00218 -0.00218 2.05714 R14 2.06057 0.00007 0.00000 -0.00159 -0.00159 2.05898 R15 2.05539 0.00002 0.00000 0.00023 0.00023 2.05562 R16 2.85634 0.00040 0.00000 0.00451 0.00451 2.86084 R17 1.82828 -0.00001 0.00000 -0.00683 -0.00683 1.82145 A1 1.91669 -0.00002 0.00000 0.00057 0.00058 1.91727 A2 1.92420 -0.00005 0.00000 -0.00030 -0.00031 1.92389 A3 1.90493 0.00006 0.00000 0.00262 0.00262 1.90755 A4 1.91649 -0.00001 0.00000 0.00137 0.00137 1.91786 A5 1.89552 -0.00002 0.00000 -0.00573 -0.00573 1.88979 A6 1.90567 0.00005 0.00000 0.00141 0.00140 1.90708 A7 1.92414 0.00001 0.00000 0.01185 0.01184 1.93598 A8 1.93469 0.00001 0.00000 -0.00071 -0.00075 1.93394 A9 1.89414 0.00012 0.00000 -0.00807 -0.00809 1.88605 A10 1.92086 0.00008 0.00000 0.00550 0.00549 1.92635 A11 1.89679 -0.00009 0.00000 -0.00684 -0.00685 1.88994 A12 1.89232 -0.00012 0.00000 -0.00233 -0.00235 1.88997 A13 1.91820 -0.00003 0.00000 -0.01916 -0.01921 1.89899 A14 1.85481 0.00001 0.00000 -0.00388 -0.00396 1.85085 A15 1.98592 -0.00028 0.00000 0.00837 0.00837 1.99428 A16 1.85616 -0.00001 0.00000 -0.00352 -0.00359 1.85257 A17 1.98735 -0.00030 0.00000 0.00679 0.00678 1.99413 A18 1.85034 0.00068 0.00000 0.01127 0.01122 1.86156 A19 1.92093 0.00010 0.00000 0.00760 0.00757 1.92850 A20 1.93402 0.00002 0.00000 0.00215 0.00213 1.93615 A21 1.89253 -0.00016 0.00000 -0.00785 -0.00788 1.88465 A22 1.92352 -0.00001 0.00000 0.00691 0.00691 1.93043 A23 1.89717 -0.00010 0.00000 -0.00694 -0.00696 1.89022 A24 1.89483 0.00014 0.00000 -0.00247 -0.00249 1.89234 A25 1.91652 0.00000 0.00000 0.00407 0.00407 1.92058 A26 1.89257 -0.00003 0.00000 0.00243 0.00244 1.89501 A27 1.91699 -0.00004 0.00000 0.00082 0.00080 1.91779 A28 1.91322 0.00003 0.00000 -0.00678 -0.00677 1.90645 A29 1.91270 -0.00003 0.00000 0.00480 0.00477 1.91748 A30 1.91171 0.00008 0.00000 -0.00544 -0.00543 1.90628 A31 1.92923 -0.00002 0.00000 0.00705 0.00705 1.93628 D1 1.03580 0.00003 0.00000 0.01074 0.01075 1.04655 D2 -1.05429 0.00001 0.00000 0.01511 0.01511 -1.03918 D3 3.14036 -0.00004 0.00000 0.01977 0.01977 -3.12306 D4 -1.05346 0.00003 0.00000 0.01191 0.01191 -1.04154 D5 3.13964 0.00001 0.00000 0.01627 0.01627 -3.12727 D6 1.05110 -0.00003 0.00000 0.02093 0.02093 1.07203 D7 3.14028 0.00003 0.00000 0.01282 0.01283 -3.13007 D8 1.05019 0.00001 0.00000 0.01719 0.01719 1.06738 D9 -1.03835 -0.00004 0.00000 0.02185 0.02185 -1.01650 D10 -3.10473 -0.00002 0.00000 -0.07287 -0.07285 3.10561 D11 -1.02728 -0.00004 0.00000 -0.07156 -0.07155 -1.09883 D12 1.07131 0.00006 0.00000 -0.07946 -0.07947 0.99184 D13 -1.01203 0.00001 0.00000 -0.06726 -0.06725 -1.07928 D14 1.06542 -0.00002 0.00000 -0.06595 -0.06595 0.99947 D15 -3.11918 0.00008 0.00000 -0.07386 -0.07386 3.09014 D16 1.07566 -0.00002 0.00000 -0.06593 -0.06593 1.00973 D17 -3.13008 -0.00005 0.00000 -0.06462 -0.06463 3.08848 D18 -1.03149 0.00005 0.00000 -0.07253 -0.07255 -1.10404 D19 -1.01549 0.00002 0.00000 -0.01998 -0.02000 -1.03549 D20 -3.10764 0.00003 0.00000 -0.02240 -0.02240 -3.13005 D21 1.07635 -0.00001 0.00000 -0.02073 -0.02077 1.05558 D22 1.02795 -0.00002 0.00000 -0.04549 -0.04547 0.98249 D23 -1.06420 -0.00001 0.00000 -0.04790 -0.04787 -1.11207 D24 3.11979 -0.00004 0.00000 -0.04624 -0.04623 3.07356 D25 -3.13418 -0.00001 0.00000 -0.03354 -0.03354 3.11546 D26 1.05685 -0.00001 0.00000 -0.03596 -0.03594 1.02091 D27 -1.04234 -0.00004 0.00000 -0.03429 -0.03431 -1.07665 D28 1.18792 -0.00024 0.00000 0.21196 0.21190 1.39983 D29 -1.02868 0.00032 0.00000 0.22549 0.22553 -0.80314 D30 -3.06318 0.00005 0.00000 0.21890 0.21891 -2.84427 D31 -1.07972 0.00003 0.00000 0.08833 0.08833 -0.99139 D32 1.02715 -0.00002 0.00000 0.09690 0.09691 1.12405 D33 3.12665 0.00005 0.00000 0.08818 0.08817 -3.06836 D34 1.00839 0.00000 0.00000 0.08893 0.08893 1.09732 D35 3.11525 -0.00005 0.00000 0.09750 0.09751 -3.07042 D36 -1.06842 0.00002 0.00000 0.08878 0.08878 -0.97965 D37 3.10096 0.00001 0.00000 0.09178 0.09177 -3.09046 D38 -1.07537 -0.00004 0.00000 0.10035 0.10035 -0.97502 D39 1.02414 0.00003 0.00000 0.09163 0.09162 1.11575 Item Value Threshold Converged? Maximum Force 0.000681 0.000015 NO RMS Force 0.000136 0.000010 NO Maximum Displacement 0.277883 0.000060 NO RMS Displacement 0.060981 0.000040 NO Predicted change in Energy=-1.515226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166999 0.154357 0.040536 2 1 0 -2.810815 -0.875027 0.066362 3 1 0 -2.769728 0.661302 -0.837918 4 1 0 -4.255761 0.175769 0.019886 5 6 0 -1.167583 0.875098 1.302979 6 1 0 -0.849993 1.437971 2.178478 7 1 0 -0.830590 -0.159430 1.362169 8 1 0 -0.801556 1.341208 0.389920 9 6 0 -3.215661 0.162637 2.502117 10 1 0 -4.310177 0.186226 2.415861 11 1 0 -2.876990 -0.877733 2.422079 12 6 0 -3.188635 2.305795 1.255941 13 1 0 -2.857357 2.775030 0.331221 14 1 0 -4.276919 2.280506 1.302320 15 1 0 -2.780466 2.822417 2.121839 16 7 0 -2.679164 0.880236 1.265285 17 8 0 -2.717647 0.839093 3.599963 18 1 0 -2.790108 0.302383 4.397295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089571 0.000000 3 H 1.089266 1.783177 0.000000 4 H 1.089169 1.787233 1.783218 0.000000 5 C 2.472022 2.700439 2.682539 3.416465 0.000000 6 H 3.403965 3.695378 3.658858 4.225154 1.088204 7 H 2.702588 2.472344 3.045364 3.694033 1.089640 8 H 2.669458 3.008905 2.417346 3.664247 1.088536 9 C 2.462076 2.678348 3.406371 2.691367 2.477934 10 H 2.636293 2.982363 3.631221 2.396616 3.404254 11 H 2.611716 2.356648 3.606622 2.963344 2.692002 12 C 2.471106 3.416940 2.695197 2.683953 2.476642 13 H 2.654864 3.659950 2.417107 2.967932 2.722019 14 H 2.710079 3.692484 3.077997 2.464752 3.412204 15 H 3.405845 4.230485 3.664792 3.687743 2.657814 16 N 1.504956 2.129717 2.116506 2.129072 1.512060 17 O 3.652438 3.928514 4.441747 3.952562 2.771305 18 H 4.375535 4.488174 5.247542 4.617995 3.540534 6 7 8 9 10 6 H 0.000000 7 H 1.793997 0.000000 8 H 1.791828 1.788302 0.000000 9 C 2.706955 2.663038 3.417354 0.000000 10 H 3.687288 3.652023 4.212938 1.098163 0.000000 11 H 3.087158 2.413943 3.655242 1.097029 1.784957 12 C 2.659594 3.413062 2.716352 2.479277 2.663803 13 H 3.038025 3.712370 2.507112 3.415519 3.627440 14 H 3.636116 4.223038 3.713880 2.655400 2.372149 15 H 2.376263 3.642873 3.018213 2.721845 3.062021 16 N 2.119165 2.123092 2.122304 1.527262 2.113215 17 O 2.422273 3.092856 3.771989 1.382344 2.089135 18 H 3.158600 3.642111 4.592662 1.947389 2.500036 11 12 13 14 15 11 H 0.000000 12 C 3.404681 0.000000 13 H 4.208889 1.088593 0.000000 14 H 3.631547 1.089565 1.789621 0.000000 15 H 3.713566 1.087787 1.792895 1.790154 0.000000 16 N 2.113708 1.513891 2.120017 2.124840 2.125092 17 O 2.088131 2.804904 3.801585 3.128604 2.474343 18 H 2.302542 3.747077 4.759355 3.962631 3.395344 16 17 18 16 N 0.000000 17 O 2.335358 0.000000 18 H 3.186802 0.963870 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): 4.5729173 2.7282622 2.7219029 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9317964658 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.007442 0.012143 0.027316 Rot= 0.999996 -0.001032 0.002757 -0.000221 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392841817 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000502940 0.000793283 0.000361560 2 1 0.000394829 -0.000572744 0.000067757 3 1 -0.000265371 -0.000133205 -0.000637556 4 1 -0.000945192 -0.000015508 0.000053685 5 6 -0.002227087 0.001589445 -0.000106112 6 1 0.001037832 -0.001636031 -0.000261255 7 1 0.001170853 -0.000026022 -0.000006532 8 1 0.000550931 0.000419119 -0.000721387 9 6 -0.000803505 -0.003118792 -0.003770294 10 1 -0.000055718 0.001633983 0.000830920 11 1 0.001177423 0.000120435 0.000981169 12 6 0.001897656 -0.002441659 -0.000258671 13 1 0.000125363 0.001320059 -0.000374913 14 1 -0.000408623 0.000950210 -0.000372301 15 1 -0.000994869 0.000375798 0.000322018 16 7 -0.000501865 -0.000775320 0.003862704 17 8 -0.000464431 0.003662489 -0.002398435 18 1 -0.000191166 -0.002145541 0.002427643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862704 RMS 0.001404743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003216520 RMS 0.000733923 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 14 11 15 17 16 ITU= 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95260. Iteration 1 RMS(Cart)= 0.05681402 RMS(Int)= 0.00402293 Iteration 2 RMS(Cart)= 0.00408107 RMS(Int)= 0.00003482 Iteration 3 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00067 0.00152 0.00000 0.00152 2.06051 R2 2.05841 0.00035 0.00095 0.00000 0.00095 2.05936 R3 2.05823 0.00095 0.00218 0.00000 0.00218 2.06041 R4 2.84395 0.00019 0.00071 0.00000 0.00071 2.84466 R5 2.05641 -0.00076 -0.00114 0.00000 -0.00114 2.05526 R6 2.05912 0.00039 0.00147 0.00000 0.00147 2.06059 R7 2.05703 0.00097 0.00213 0.00000 0.00213 2.05916 R8 2.85738 0.00050 -0.00176 0.00000 -0.00176 2.85562 R9 2.07523 0.00002 -0.00109 0.00000 -0.00109 2.07414 R10 2.07308 0.00018 0.00048 0.00000 0.00048 2.07357 R11 2.88611 -0.00152 -0.00938 0.00000 -0.00938 2.87673 R12 2.61225 0.00053 0.00656 0.00000 0.00656 2.61881 R13 2.05714 0.00093 0.00208 0.00000 0.00208 2.05922 R14 2.05898 0.00037 0.00152 0.00000 0.00152 2.06050 R15 2.05562 0.00006 -0.00021 0.00000 -0.00021 2.05540 R16 2.86084 -0.00001 -0.00429 0.00000 -0.00429 2.85655 R17 1.82145 0.00322 0.00651 0.00000 0.00651 1.82796 A1 1.91727 -0.00023 -0.00055 0.00000 -0.00055 1.91672 A2 1.92389 0.00012 0.00029 0.00000 0.00029 1.92419 A3 1.90755 -0.00033 -0.00250 0.00000 -0.00250 1.90505 A4 1.91786 -0.00031 -0.00130 0.00000 -0.00130 1.91656 A5 1.88979 0.00095 0.00546 0.00000 0.00546 1.89525 A6 1.90708 -0.00018 -0.00134 0.00000 -0.00134 1.90574 A7 1.93598 -0.00158 -0.01128 0.00000 -0.01128 1.92471 A8 1.93394 -0.00048 0.00071 0.00000 0.00071 1.93466 A9 1.88605 0.00177 0.00771 0.00000 0.00771 1.89376 A10 1.92635 -0.00069 -0.00523 0.00000 -0.00523 1.92112 A11 1.88994 0.00119 0.00653 0.00000 0.00653 1.89647 A12 1.88997 -0.00007 0.00224 0.00000 0.00224 1.89221 A13 1.89899 0.00080 0.01830 0.00000 0.01830 1.91729 A14 1.85085 0.00034 0.00377 0.00000 0.00377 1.85463 A15 1.99428 -0.00081 -0.00797 0.00000 -0.00797 1.98631 A16 1.85257 0.00088 0.00342 0.00000 0.00342 1.85599 A17 1.99413 0.00010 -0.00646 0.00000 -0.00646 1.98767 A18 1.86156 -0.00121 -0.01069 0.00000 -0.01069 1.85087 A19 1.92850 -0.00100 -0.00721 0.00000 -0.00721 1.92129 A20 1.93615 -0.00071 -0.00203 0.00000 -0.00203 1.93412 A21 1.88465 0.00117 0.00750 0.00000 0.00750 1.89215 A22 1.93043 -0.00100 -0.00658 0.00000 -0.00658 1.92385 A23 1.89022 0.00104 0.00663 0.00000 0.00663 1.89684 A24 1.89234 0.00063 0.00237 0.00000 0.00237 1.89471 A25 1.92058 -0.00030 -0.00387 0.00000 -0.00387 1.91671 A26 1.89501 -0.00040 -0.00232 0.00000 -0.00232 1.89269 A27 1.91779 0.00032 -0.00076 0.00000 -0.00076 1.91703 A28 1.90645 0.00096 0.00645 0.00000 0.00645 1.91290 A29 1.91748 -0.00048 -0.00455 0.00000 -0.00455 1.91293 A30 1.90628 -0.00008 0.00518 0.00000 0.00518 1.91146 A31 1.93628 -0.00066 -0.00672 0.00000 -0.00672 1.92956 D1 1.04655 0.00045 -0.01024 0.00000 -0.01024 1.03631 D2 -1.03918 -0.00029 -0.01439 0.00000 -0.01439 -1.05357 D3 -3.12306 -0.00013 -0.01883 0.00000 -0.01883 3.14130 D4 -1.04154 0.00036 -0.01135 0.00000 -0.01135 -1.05289 D5 -3.12727 -0.00038 -0.01550 0.00000 -0.01550 3.14041 D6 1.07203 -0.00022 -0.01994 0.00000 -0.01994 1.05209 D7 -3.13007 0.00028 -0.01222 0.00000 -0.01222 3.14089 D8 1.06738 -0.00046 -0.01638 0.00000 -0.01638 1.05100 D9 -1.01650 -0.00030 -0.02081 0.00000 -0.02081 -1.03731 D10 3.10561 0.00047 0.06940 0.00000 0.06940 -3.10818 D11 -1.09883 0.00039 0.06816 0.00000 0.06816 -1.03067 D12 0.99184 0.00058 0.07570 0.00000 0.07570 1.06754 D13 -1.07928 0.00027 0.06406 0.00000 0.06406 -1.01522 D14 0.99947 0.00018 0.06282 0.00000 0.06282 1.06229 D15 3.09014 0.00037 0.07036 0.00000 0.07036 -3.12268 D16 1.00973 0.00008 0.06281 0.00000 0.06281 1.07253 D17 3.08848 -0.00001 0.06156 0.00000 0.06156 -3.13314 D18 -1.10404 0.00019 0.06911 0.00000 0.06911 -1.03493 D19 -1.03549 -0.00071 0.01905 0.00000 0.01905 -1.01644 D20 -3.13005 -0.00067 0.02134 0.00000 0.02134 -3.10870 D21 1.05558 -0.00061 0.01978 0.00000 0.01979 1.07537 D22 0.98249 0.00076 0.04331 0.00000 0.04331 1.02580 D23 -1.11207 0.00080 0.04560 0.00000 0.04560 -1.06647 D24 3.07356 0.00086 0.04404 0.00000 0.04404 3.11760 D25 3.11546 0.00071 0.03195 0.00000 0.03195 -3.13577 D26 1.02091 0.00075 0.03424 0.00000 0.03424 1.05515 D27 -1.07665 0.00080 0.03268 0.00000 0.03268 -1.04397 D28 1.39983 0.00057 -0.20186 0.00000 -0.20186 1.19797 D29 -0.80314 0.00008 -0.21484 0.00000 -0.21485 -1.01799 D30 -2.84427 -0.00027 -0.20853 0.00000 -0.20853 -3.05280 D31 -0.99139 -0.00025 -0.08414 0.00000 -0.08414 -1.07553 D32 1.12405 -0.00073 -0.09231 0.00000 -0.09231 1.03174 D33 -3.06836 0.00009 -0.08399 0.00000 -0.08399 3.13083 D34 1.09732 -0.00020 -0.08472 0.00000 -0.08472 1.01261 D35 -3.07042 -0.00067 -0.09289 0.00000 -0.09289 3.11987 D36 -0.97965 0.00015 -0.08457 0.00000 -0.08457 -1.06422 D37 -3.09046 -0.00043 -0.08742 0.00000 -0.08742 3.10531 D38 -0.97502 -0.00091 -0.09560 0.00000 -0.09560 -1.07061 D39 1.11575 -0.00009 -0.08727 0.00000 -0.08727 1.02848 Item Value Threshold Converged? Maximum Force 0.003217 0.000015 NO RMS Force 0.000734 0.000010 NO Maximum Displacement 0.264958 0.000060 NO RMS Displacement 0.058076 0.000040 NO Predicted change in Energy=-8.809953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179460 0.149931 0.048060 2 1 0 -2.809361 -0.875641 0.059989 3 1 0 -2.810926 0.665464 -0.838509 4 1 0 -4.269739 0.157727 0.053596 5 6 0 -1.162149 0.868642 1.275240 6 1 0 -0.820166 1.364541 2.180780 7 1 0 -0.815378 -0.164997 1.256446 8 1 0 -0.812628 1.396548 0.388384 9 6 0 -3.191285 0.150094 2.504313 10 1 0 -4.286114 0.154618 2.426664 11 1 0 -2.817402 -0.879521 2.440006 12 6 0 -3.177382 2.296930 1.266999 13 1 0 -2.787657 2.799169 0.381955 14 1 0 -4.267297 2.281804 1.239434 15 1 0 -2.830891 2.787436 2.173851 16 7 0 -2.673259 0.871850 1.268146 17 8 0 -2.704736 0.856802 3.592578 18 1 0 -2.930318 0.406439 4.418402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090374 0.000000 3 H 1.089769 1.783902 0.000000 4 H 1.090320 1.789020 1.783755 0.000000 5 C 2.468210 2.689362 2.688435 3.413931 0.000000 6 H 3.404415 3.670568 3.683469 4.228577 1.087599 7 H 2.673624 2.431562 3.010102 3.672003 1.090419 8 H 2.696622 3.042636 2.456205 3.687598 1.089663 9 C 2.456281 2.678193 3.403636 2.677524 2.478774 10 H 2.623444 2.973782 3.619184 2.373126 3.405108 11 H 2.629118 2.380034 3.624318 2.979953 2.674437 12 C 2.468890 3.414311 2.688705 2.691055 2.470069 13 H 2.698788 3.688952 2.458205 3.046573 2.677157 14 H 2.673507 3.672346 3.008557 2.432678 3.411781 15 H 3.405424 4.229304 3.684762 3.671666 2.697030 16 N 1.505329 2.128824 2.121212 2.129284 1.511129 17 O 3.645358 3.935924 4.436487 3.932217 2.783840 18 H 4.384947 4.544681 5.264642 4.572465 3.635865 6 7 8 9 10 6 H 0.000000 7 H 1.787149 0.000000 8 H 1.792698 1.786607 0.000000 9 C 2.683609 2.702108 3.418890 0.000000 10 H 3.679289 3.676625 4.214508 1.097588 0.000000 11 H 3.015288 2.432993 3.661798 1.097284 1.796312 12 C 2.694591 3.411783 2.678566 2.477911 2.676492 13 H 3.027367 3.666184 2.422421 3.418321 3.663313 14 H 3.689203 4.231178 3.666429 2.702204 2.436142 15 H 2.463269 3.690634 3.032465 2.682286 3.018827 16 N 2.123582 2.127653 2.123967 1.522297 2.111370 17 O 2.408854 3.173525 3.760087 1.385817 2.086426 18 H 3.221436 3.846748 4.658967 1.948731 2.422523 11 12 13 14 15 11 H 0.000000 12 C 3.405198 0.000000 13 H 4.215356 1.089694 0.000000 14 H 3.679340 1.090368 1.786693 0.000000 15 H 3.676628 1.087673 1.792456 1.786634 0.000000 16 N 2.112187 1.511620 2.124378 2.128322 2.124763 17 O 2.087088 2.775911 3.753367 3.163782 2.399177 18 H 2.362307 3.683251 4.694509 3.925601 3.273689 16 17 18 16 N 0.000000 17 O 2.324694 0.000000 18 H 3.194808 0.967315 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): 4.5763243 2.7379478 2.7281778 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.1124092740 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000371 0.000596 0.001268 Rot= 1.000000 -0.000042 0.000131 -0.000012 Ang= -0.02 deg. B after Tr= -0.007217 -0.011604 -0.025978 Rot= 0.999996 0.000990 -0.002626 0.000210 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393210174 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 -0.000042733 -0.000011331 -0.000217156 2 1 0.000024077 -0.000124048 -0.000026360 3 1 0.000008137 0.000005665 -0.000050929 4 1 -0.000111340 -0.000033017 -0.000020199 5 6 0.000293228 0.000139106 0.000021853 6 1 0.000111714 -0.000055797 0.000018211 7 1 0.000017365 -0.000075923 -0.000009977 8 1 -0.000028325 0.000090038 -0.000099036 9 6 0.000212537 0.000171345 -0.000930247 10 1 -0.000105103 0.000010845 0.000191188 11 1 -0.000008307 -0.000109704 0.000217888 12 6 0.000028524 0.000311629 -0.000019345 13 1 0.000076581 0.000010283 -0.000103146 14 1 -0.000082623 -0.000027820 0.000013276 15 1 -0.000073955 0.000076710 0.000021026 16 7 -0.000241405 -0.000371247 0.000480166 17 8 -0.000096801 0.000125680 0.000405848 18 1 0.000018429 -0.000132414 0.000106940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930247 RMS 0.000195149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541711 RMS 0.000128773 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 14 11 15 16 17 18 ITU= 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00049 0.00034 0.00227 0.00245 0.00389 Eigenvalues --- 0.03587 0.04764 0.04929 0.05620 0.05657 Eigenvalues --- 0.05803 0.05856 0.05867 0.05892 0.05989 Eigenvalues --- 0.06065 0.09598 0.12921 0.13349 0.14131 Eigenvalues --- 0.15220 0.15283 0.15932 0.15982 0.16000 Eigenvalues --- 0.16001 0.16098 0.16255 0.16546 0.18064 Eigenvalues --- 0.20637 0.26490 0.28213 0.28578 0.32116 Eigenvalues --- 0.36469 0.36759 0.37154 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37326 0.37369 Eigenvalues --- 0.37579 0.51088 0.57704 Use linear search instead of GDIIS. RFO step: Lambda=-5.02270402D-04 EMin=-4.87515272D-04 I= 1 Eig= -4.88D-04 Dot1= 4.53D-05 I= 1 Stepn= 5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.53D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= 1.63D-06. Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.04252084 RMS(Int)= 0.01832867 Iteration 2 RMS(Cart)= 0.01610446 RMS(Int)= 0.00079399 Iteration 3 RMS(Cart)= 0.00078020 RMS(Int)= 0.00000443 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000436 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00012 0.00000 -0.00159 -0.00159 2.05892 R2 2.05936 0.00005 0.00000 -0.00215 -0.00215 2.05721 R3 2.06041 0.00011 0.00000 -0.00205 -0.00205 2.05835 R4 2.84466 0.00037 0.00000 -0.00516 -0.00516 2.83950 R5 2.05526 0.00002 0.00000 -0.00182 -0.00182 2.05344 R6 2.06059 0.00008 0.00000 -0.00139 -0.00139 2.05921 R7 2.05916 0.00011 0.00000 -0.00310 -0.00310 2.05606 R8 2.85562 0.00039 0.00000 -0.00659 -0.00659 2.84903 R9 2.07414 0.00009 0.00000 -0.00189 -0.00189 2.07225 R10 2.07357 0.00009 0.00000 -0.00392 -0.00392 2.06964 R11 2.87673 -0.00005 0.00000 -0.01013 -0.01013 2.86659 R12 2.61881 0.00037 0.00000 0.00735 0.00735 2.62616 R13 2.05922 0.00012 0.00000 -0.00279 -0.00279 2.05643 R14 2.06050 0.00008 0.00000 -0.00161 -0.00161 2.05889 R15 2.05540 0.00003 0.00000 -0.00272 -0.00272 2.05269 R16 2.85655 0.00037 0.00000 -0.00199 -0.00199 2.85456 R17 1.82796 0.00015 0.00000 0.00132 0.00132 1.82928 A1 1.91672 -0.00003 0.00000 0.00309 0.00308 1.91980 A2 1.92419 -0.00004 0.00000 0.00345 0.00344 1.92763 A3 1.90505 0.00004 0.00000 -0.00457 -0.00457 1.90048 A4 1.91656 -0.00002 0.00000 0.00293 0.00293 1.91948 A5 1.89525 0.00002 0.00000 -0.00178 -0.00179 1.89346 A6 1.90574 0.00004 0.00000 -0.00329 -0.00329 1.90245 A7 1.92471 -0.00007 0.00000 -0.00013 -0.00013 1.92457 A8 1.93466 -0.00001 0.00000 0.00200 0.00201 1.93667 A9 1.89376 0.00019 0.00000 -0.00601 -0.00601 1.88775 A10 1.92112 0.00004 0.00000 -0.00239 -0.00239 1.91873 A11 1.89647 -0.00003 0.00000 0.00136 0.00136 1.89782 A12 1.89221 -0.00012 0.00000 0.00521 0.00521 1.89742 A13 1.91729 0.00000 0.00000 0.00302 0.00302 1.92030 A14 1.85463 0.00003 0.00000 -0.00143 -0.00143 1.85320 A15 1.98631 -0.00029 0.00000 -0.00175 -0.00175 1.98456 A16 1.85599 0.00005 0.00000 0.00001 0.00001 1.85600 A17 1.98767 -0.00026 0.00000 -0.00479 -0.00479 1.98288 A18 1.85087 0.00054 0.00000 0.00535 0.00536 1.85623 A19 1.92129 0.00005 0.00000 -0.00093 -0.00093 1.92036 A20 1.93412 -0.00001 0.00000 0.00255 0.00255 1.93668 A21 1.89215 -0.00010 0.00000 0.00091 0.00091 1.89306 A22 1.92385 -0.00005 0.00000 -0.00225 -0.00225 1.92160 A23 1.89684 -0.00005 0.00000 0.00117 0.00117 1.89801 A24 1.89471 0.00016 0.00000 -0.00142 -0.00142 1.89329 A25 1.91671 -0.00002 0.00000 -0.00169 -0.00171 1.91500 A26 1.89269 -0.00005 0.00000 0.00227 0.00227 1.89496 A27 1.91703 -0.00002 0.00000 -0.00392 -0.00393 1.91310 A28 1.91290 0.00009 0.00000 0.00359 0.00360 1.91649 A29 1.91293 -0.00006 0.00000 -0.00337 -0.00338 1.90955 A30 1.91146 0.00007 0.00000 0.00321 0.00322 1.91467 A31 1.92956 -0.00005 0.00000 0.00106 0.00106 1.93062 D1 1.03631 0.00005 0.00000 0.01286 0.01285 1.04917 D2 -1.05357 -0.00001 0.00000 0.00811 0.00811 -1.04546 D3 3.14130 -0.00004 0.00000 0.00515 0.00515 -3.13674 D4 -1.05289 0.00005 0.00000 0.01285 0.01285 -1.04004 D5 3.14041 -0.00001 0.00000 0.00811 0.00811 -3.13467 D6 1.05209 -0.00004 0.00000 0.00514 0.00514 1.05724 D7 3.14089 0.00005 0.00000 0.01229 0.01229 -3.13001 D8 1.05100 -0.00001 0.00000 0.00754 0.00755 1.05855 D9 -1.03731 -0.00005 0.00000 0.00458 0.00458 -1.03273 D10 -3.10818 0.00001 -0.00001 0.02970 0.02969 -3.07849 D11 -1.03067 -0.00002 -0.00001 0.03364 0.03363 -0.99704 D12 1.06754 0.00008 -0.00001 0.03773 0.03771 1.10526 D13 -1.01522 0.00002 -0.00001 0.02683 0.02683 -0.98839 D14 1.06229 0.00000 -0.00001 0.03078 0.03077 1.09306 D15 -3.12268 0.00009 -0.00001 0.03486 0.03485 -3.08783 D16 1.07253 -0.00002 -0.00001 0.02775 0.02775 1.10029 D17 -3.13314 -0.00004 -0.00001 0.03170 0.03169 -3.10145 D18 -1.03493 0.00006 -0.00001 0.03578 0.03577 -0.99915 D19 -1.01644 -0.00002 0.00000 -0.03108 -0.03109 -1.04752 D20 -3.10870 -0.00001 0.00000 -0.03251 -0.03252 -3.14122 D21 1.07537 -0.00003 0.00000 -0.03259 -0.03259 1.04278 D22 1.02580 0.00002 -0.00001 -0.02830 -0.02831 0.99749 D23 -1.06647 0.00003 -0.00001 -0.02973 -0.02974 -1.09621 D24 3.11760 0.00000 -0.00001 -0.02980 -0.02981 3.08779 D25 -3.13577 0.00002 0.00000 -0.03108 -0.03108 3.11633 D26 1.05515 0.00003 0.00000 -0.03251 -0.03251 1.02263 D27 -1.04397 0.00001 0.00000 -0.03258 -0.03259 -1.07656 D28 1.19797 -0.00019 0.00003 0.29461 0.29464 1.49261 D29 -1.01799 0.00029 0.00003 0.29615 0.29617 -0.72181 D30 -3.05280 0.00003 0.00003 0.29532 0.29535 -2.75745 D31 -1.07553 0.00002 0.00001 0.00300 0.00300 -1.07253 D32 1.03174 -0.00005 0.00001 -0.00368 -0.00366 1.02807 D33 3.13083 0.00006 0.00001 0.00064 0.00065 3.13148 D34 1.01261 -0.00001 0.00001 0.00307 0.00308 1.01569 D35 3.11987 -0.00008 0.00001 -0.00361 -0.00359 3.11629 D36 -1.06422 0.00003 0.00001 0.00071 0.00073 -1.06349 D37 3.10531 -0.00001 0.00001 0.00022 0.00022 3.10553 D38 -1.07061 -0.00008 0.00001 -0.00646 -0.00644 -1.07706 D39 1.02848 0.00003 0.00001 -0.00214 -0.00213 1.02635 Item Value Threshold Converged? Maximum Force 0.000542 0.000015 NO RMS Force 0.000129 0.000010 NO Maximum Displacement 0.389115 0.000060 NO RMS Displacement 0.056592 0.000040 NO Predicted change in Energy=-1.138382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171820 0.144542 0.052371 2 1 0 -2.808612 -0.882029 0.088567 3 1 0 -2.779982 0.647161 -0.830211 4 1 0 -4.260811 0.162561 0.038190 5 6 0 -1.178848 0.874598 1.299270 6 1 0 -0.856462 1.351502 2.220903 7 1 0 -0.828852 -0.156797 1.265440 8 1 0 -0.813624 1.418951 0.430891 9 6 0 -3.223103 0.170987 2.503405 10 1 0 -4.316199 0.205664 2.423119 11 1 0 -2.875205 -0.865648 2.441476 12 6 0 -3.186772 2.300546 1.241809 13 1 0 -2.782113 2.789328 0.357752 14 1 0 -4.275268 2.288450 1.196198 15 1 0 -2.856652 2.800664 2.147795 16 7 0 -2.686242 0.875637 1.272006 17 8 0 -2.721175 0.861996 3.599696 18 1 0 -2.724407 0.299723 4.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089532 0.000000 3 H 1.088629 1.784207 0.000000 4 H 1.089233 1.789578 1.783764 0.000000 5 C 2.461641 2.684711 2.673958 3.405264 0.000000 6 H 3.394138 3.653274 3.674959 4.215141 1.086636 7 H 2.655530 2.414630 2.974055 3.658753 1.089686 8 H 2.707117 3.064583 2.460204 3.689964 1.088022 9 C 2.451714 2.666850 3.396483 2.674733 2.474670 10 H 2.633209 2.984297 3.624782 2.385962 3.399041 11 H 2.610803 2.353908 3.605773 2.958531 2.685278 12 C 2.462385 3.406135 2.681870 2.678290 2.463411 13 H 2.690728 3.681307 2.449518 3.031266 2.668915 14 H 2.668760 3.664678 3.006002 2.420867 3.405498 15 H 3.397810 4.219592 3.675864 3.658098 2.691608 16 N 1.502597 2.122473 2.116674 2.123688 1.507641 17 O 3.647100 3.921389 4.435503 3.942590 2.769637 18 H 4.361075 4.459351 5.229719 4.614892 3.501053 6 7 8 9 10 6 H 0.000000 7 H 1.785676 0.000000 8 H 1.791794 1.783167 0.000000 9 C 2.659777 2.715223 3.414428 0.000000 10 H 3.650153 3.692314 4.208214 1.096589 0.000000 11 H 3.006614 2.464364 3.675862 1.095208 1.795692 12 C 2.699937 3.405712 2.658313 2.475474 2.656996 13 H 3.040856 3.649489 2.399631 3.413797 3.646160 14 H 3.690004 4.226323 3.650301 2.701757 2.417645 15 H 2.471068 3.692844 3.005138 2.678796 2.990000 16 N 2.115408 2.125055 2.123526 1.516936 2.104919 17 O 2.370199 3.172944 3.740357 1.389704 2.087871 18 H 3.047997 3.681003 4.534288 1.953376 2.530229 11 12 13 14 15 11 H 0.000000 12 C 3.400156 0.000000 13 H 4.208256 1.088216 0.000000 14 H 3.668682 1.089518 1.784204 0.000000 15 H 3.678102 1.086236 1.791630 1.783359 0.000000 16 N 2.106048 1.510566 2.123033 2.127626 2.121739 17 O 2.085654 2.801042 3.772071 3.197933 2.425862 18 H 2.273423 3.756786 4.737257 4.067631 3.359938 16 17 18 16 N 0.000000 17 O 2.327991 0.000000 18 H 3.168662 0.968011 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): 4.5934524 2.7411725 2.7315440 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.4260074574 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000912 -0.004450 0.034429 Rot= 0.999995 0.001631 0.002558 0.000112 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393135859 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0095 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 -0.000332646 -0.000324119 0.000176903 2 1 -0.000118957 -0.000746911 -0.000725641 3 1 -0.000047407 0.000053466 -0.000918821 4 1 -0.000878875 -0.000463939 -0.000529296 5 6 0.001201731 -0.000501467 0.001244297 6 1 0.000853881 0.000393754 0.000106025 7 1 0.000179847 -0.000735210 0.000112043 8 1 0.000015392 0.000632544 -0.001004866 9 6 0.002230540 0.000282121 0.003472737 10 1 -0.000491595 0.000163163 0.000594020 11 1 -0.000356918 -0.000886514 0.000380421 12 6 -0.000794182 -0.000193615 0.001045614 13 1 0.000576304 0.000574369 -0.000642399 14 1 -0.000706023 -0.000143281 -0.000014611 15 1 0.000511594 0.000984363 0.000946655 16 7 0.000979152 0.001605913 -0.003120493 17 8 -0.002936902 -0.001138734 -0.000254252 18 1 0.000115065 0.000444098 -0.000868334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472737 RMS 0.001037271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003735428 RMS 0.000838241 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 14 11 15 16 17 19 18 ITU= 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81598. Iteration 1 RMS(Cart)= 0.03981403 RMS(Int)= 0.00857575 Iteration 2 RMS(Cart)= 0.00757549 RMS(Int)= 0.00018341 Iteration 3 RMS(Cart)= 0.00017784 RMS(Int)= 0.00000066 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00064 0.00130 0.00000 0.00130 2.06022 R2 2.05721 0.00075 0.00176 0.00000 0.00176 2.05897 R3 2.05835 0.00088 0.00168 0.00000 0.00168 2.06003 R4 2.83950 0.00279 0.00421 0.00000 0.00421 2.84371 R5 2.05344 0.00052 0.00148 0.00000 0.00148 2.05493 R6 2.05921 0.00075 0.00113 0.00000 0.00113 2.06034 R7 2.05606 0.00112 0.00253 0.00000 0.00253 2.05859 R8 2.84903 0.00226 0.00538 0.00000 0.00538 2.85441 R9 2.07225 0.00045 0.00154 0.00000 0.00154 2.07379 R10 2.06964 0.00070 0.00320 0.00000 0.00320 2.07284 R11 2.86659 0.00374 0.00827 0.00000 0.00827 2.87486 R12 2.62616 -0.00225 -0.00599 0.00000 -0.00599 2.62017 R13 2.05643 0.00099 0.00228 0.00000 0.00228 2.05871 R14 2.05889 0.00071 0.00131 0.00000 0.00131 2.06020 R15 2.05269 0.00140 0.00222 0.00000 0.00222 2.05490 R16 2.85456 0.00126 0.00163 0.00000 0.00163 2.85618 R17 1.82928 -0.00097 -0.00107 0.00000 -0.00107 1.82820 A1 1.91980 -0.00068 -0.00251 0.00000 -0.00251 1.91729 A2 1.92763 -0.00081 -0.00281 0.00000 -0.00281 1.92482 A3 1.90048 0.00098 0.00373 0.00000 0.00373 1.90421 A4 1.91948 -0.00061 -0.00239 0.00000 -0.00239 1.91710 A5 1.89346 0.00045 0.00146 0.00000 0.00146 1.89492 A6 1.90245 0.00073 0.00269 0.00000 0.00269 1.90514 A7 1.92457 -0.00030 0.00011 0.00000 0.00011 1.92468 A8 1.93667 -0.00027 -0.00164 0.00000 -0.00164 1.93503 A9 1.88775 0.00123 0.00491 0.00000 0.00491 1.89265 A10 1.91873 0.00027 0.00195 0.00000 0.00195 1.92068 A11 1.89782 -0.00014 -0.00111 0.00000 -0.00111 1.89672 A12 1.89742 -0.00079 -0.00425 0.00000 -0.00425 1.89317 A13 1.92030 -0.00011 -0.00246 0.00000 -0.00246 1.91784 A14 1.85320 -0.00016 0.00117 0.00000 0.00117 1.85436 A15 1.98456 -0.00151 0.00143 0.00000 0.00143 1.98599 A16 1.85600 0.00030 -0.00001 0.00000 -0.00001 1.85599 A17 1.98288 -0.00001 0.00391 0.00000 0.00391 1.98679 A18 1.85623 0.00169 -0.00437 0.00000 -0.00437 1.85186 A19 1.92036 0.00013 0.00076 0.00000 0.00076 1.92112 A20 1.93668 -0.00035 -0.00208 0.00000 -0.00208 1.93459 A21 1.89306 0.00000 -0.00074 0.00000 -0.00074 1.89232 A22 1.92160 -0.00002 0.00183 0.00000 0.00183 1.92343 A23 1.89801 -0.00023 -0.00095 0.00000 -0.00095 1.89706 A24 1.89329 0.00047 0.00116 0.00000 0.00116 1.89445 A25 1.91500 -0.00023 0.00139 0.00000 0.00140 1.91640 A26 1.89496 -0.00009 -0.00186 0.00000 -0.00186 1.89310 A27 1.91310 0.00047 0.00321 0.00000 0.00321 1.91631 A28 1.91649 0.00053 -0.00293 0.00000 -0.00293 1.91356 A29 1.90955 0.00010 0.00276 0.00000 0.00276 1.91231 A30 1.91467 -0.00077 -0.00263 0.00000 -0.00263 1.91205 A31 1.93062 -0.00016 -0.00086 0.00000 -0.00086 1.92976 D1 1.04917 -0.00001 -0.01049 0.00000 -0.01049 1.03868 D2 -1.04546 -0.00046 -0.00662 0.00000 -0.00662 -1.05208 D3 -3.13674 0.00026 -0.00420 0.00000 -0.00420 -3.14094 D4 -1.04004 -0.00002 -0.01049 0.00000 -0.01049 -1.05053 D5 -3.13467 -0.00047 -0.00662 0.00000 -0.00662 -3.14128 D6 1.05724 0.00025 -0.00420 0.00000 -0.00420 1.05304 D7 -3.13001 0.00003 -0.01003 0.00000 -0.01003 -3.14004 D8 1.05855 -0.00043 -0.00616 0.00000 -0.00616 1.05239 D9 -1.03273 0.00029 -0.00374 0.00000 -0.00374 -1.03647 D10 -3.07849 -0.00007 -0.02423 0.00000 -0.02423 -3.10272 D11 -0.99704 0.00000 -0.02744 0.00000 -0.02744 -1.02448 D12 1.10526 -0.00056 -0.03077 0.00000 -0.03077 1.07448 D13 -0.98839 0.00021 -0.02189 0.00000 -0.02189 -1.01028 D14 1.09306 0.00028 -0.02511 0.00000 -0.02511 1.06795 D15 -3.08783 -0.00028 -0.02844 0.00000 -0.02844 -3.11627 D16 1.10029 -0.00001 -0.02264 0.00000 -0.02265 1.07764 D17 -3.10145 0.00006 -0.02586 0.00000 -0.02586 -3.12731 D18 -0.99915 -0.00050 -0.02919 0.00000 -0.02919 -1.02834 D19 -1.04752 0.00002 0.02537 0.00000 0.02537 -1.02216 D20 -3.14122 0.00004 0.02653 0.00000 0.02653 -3.11469 D21 1.04278 0.00007 0.02659 0.00000 0.02659 1.06937 D22 0.99749 -0.00004 0.02310 0.00000 0.02310 1.02059 D23 -1.09621 -0.00002 0.02427 0.00000 0.02427 -1.07194 D24 3.08779 0.00001 0.02433 0.00000 0.02433 3.11212 D25 3.11633 0.00098 0.02536 0.00000 0.02536 -3.14149 D26 1.02263 0.00101 0.02653 0.00000 0.02653 1.04916 D27 -1.07656 0.00104 0.02659 0.00000 0.02659 -1.04996 D28 1.49261 -0.00043 -0.24042 0.00000 -0.24042 1.25219 D29 -0.72181 0.00107 -0.24167 0.00000 -0.24167 -0.96349 D30 -2.75745 -0.00037 -0.24100 0.00000 -0.24100 -2.99845 D31 -1.07253 -0.00018 -0.00245 0.00000 -0.00245 -1.07498 D32 1.02807 -0.00011 0.00299 0.00000 0.00299 1.03106 D33 3.13148 0.00012 -0.00053 0.00000 -0.00053 3.13095 D34 1.01569 -0.00015 -0.00251 0.00000 -0.00251 1.01317 D35 3.11629 -0.00009 0.00293 0.00000 0.00293 3.11921 D36 -1.06349 0.00015 -0.00059 0.00000 -0.00059 -1.06408 D37 3.10553 -0.00003 -0.00018 0.00000 -0.00018 3.10535 D38 -1.07706 0.00003 0.00526 0.00000 0.00526 -1.07180 D39 1.02635 0.00026 0.00174 0.00000 0.00174 1.02809 Item Value Threshold Converged? Maximum Force 0.003735 0.000015 NO RMS Force 0.000838 0.000010 NO Maximum Displacement 0.319411 0.000060 NO RMS Displacement 0.046178 0.000040 NO Predicted change in Energy=-2.018837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178051 0.148898 0.048759 2 1 0 -2.809197 -0.876894 0.065324 3 1 0 -2.805240 0.661899 -0.837232 4 1 0 -4.268126 0.158614 0.050720 5 6 0 -1.165137 0.869848 1.279413 6 1 0 -0.826690 1.362416 2.187883 7 1 0 -0.817836 -0.163420 1.258001 8 1 0 -0.812704 1.400649 0.395814 9 6 0 -3.197053 0.154311 2.504120 10 1 0 -4.291631 0.164396 2.426052 11 1 0 -2.827965 -0.876665 2.440435 12 6 0 -3.179061 2.297785 1.261936 13 1 0 -2.786610 2.797394 0.376943 14 1 0 -4.268739 2.283247 1.231099 15 1 0 -2.835539 2.790202 2.168565 16 7 0 -2.675583 0.872697 1.268653 17 8 0 -2.707551 0.858368 3.593690 18 1 0 -2.893432 0.384093 4.416161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090219 0.000000 3 H 1.089559 1.783959 0.000000 4 H 1.090120 1.789124 1.783758 0.000000 5 C 2.467003 2.688504 2.685772 3.412343 0.000000 6 H 3.402555 3.667437 3.681943 4.226120 1.087422 7 H 2.670286 2.428382 3.003486 3.669569 1.090284 8 H 2.698555 3.046705 2.456899 3.688046 1.089361 9 C 2.455441 2.676106 3.402323 2.677011 2.478020 10 H 2.625228 2.975723 3.620206 2.375455 3.404028 11 H 2.625729 2.375185 3.620884 2.976005 2.676430 12 C 2.467695 3.412809 2.687447 2.688710 2.468845 13 H 2.697306 3.687548 2.456604 3.043759 2.675642 14 H 2.672635 3.670939 3.008089 2.430507 3.410627 15 H 3.404024 4.227518 3.683125 3.669173 2.696033 16 N 1.504826 2.127657 2.120378 2.128255 1.510488 17 O 3.645718 3.933298 4.436352 3.934169 2.781196 18 H 4.382981 4.530669 5.261473 4.582325 3.614159 6 7 8 9 10 6 H 0.000000 7 H 1.786878 0.000000 8 H 1.792531 1.785974 0.000000 9 C 2.679206 2.704522 3.418104 0.000000 10 H 3.673934 3.679546 4.213445 1.097404 0.000000 11 H 3.013697 2.438748 3.664412 1.096902 1.796199 12 C 2.695540 3.410708 2.674820 2.477463 2.672887 13 H 3.029843 3.663161 2.418172 3.417489 3.660138 14 H 3.689318 4.230324 3.663449 2.702122 2.432687 15 H 2.464634 3.691089 3.027435 2.681643 3.013530 16 N 2.122078 2.127176 2.123888 1.521311 2.110182 17 O 2.401665 3.173408 3.756451 1.386532 2.086692 18 H 3.192767 3.818618 4.639612 1.949586 2.442081 11 12 13 14 15 11 H 0.000000 12 C 3.404300 0.000000 13 H 4.214073 1.089422 0.000000 14 H 3.677413 1.090212 1.786235 0.000000 15 H 3.676940 1.087408 1.792304 1.786031 0.000000 16 N 2.111056 1.511426 2.124131 2.128194 2.124206 17 O 2.086825 2.780524 3.756798 3.170082 2.404027 18 H 2.344630 3.700396 4.706454 3.955107 3.293084 16 17 18 16 N 0.000000 17 O 2.325301 0.000000 18 H 3.192647 0.967443 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): 4.5796596 2.7383368 2.7285281 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.1654566678 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000145 -0.000933 0.006136 Rot= 1.000000 0.000355 0.000459 0.000028 Ang= 0.07 deg. B after Tr= 0.000624 0.003530 -0.028242 Rot= 0.999997 -0.001274 -0.002096 -0.000078 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393214265 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 -0.000109121 -0.000083076 -0.000133668 2 1 -0.000002908 -0.000236009 -0.000153005 3 1 -0.000001017 0.000022605 -0.000202698 4 1 -0.000251494 -0.000112204 -0.000111327 5 6 0.000483071 0.000034390 0.000256077 6 1 0.000247570 0.000014717 0.000033430 7 1 0.000043349 -0.000194458 0.000019320 8 1 -0.000029885 0.000186328 -0.000272171 9 6 0.000534270 0.000159121 -0.000191524 10 1 -0.000217664 0.000021753 0.000219214 11 1 -0.000058796 -0.000277074 0.000244936 12 6 -0.000127998 0.000229927 0.000185311 13 1 0.000168995 0.000113821 -0.000202045 14 1 -0.000194782 -0.000051442 0.000013204 15 1 0.000033361 0.000243961 0.000194878 16 7 -0.000030130 -0.000024265 -0.000009283 17 8 -0.000538648 0.000031476 0.000173864 18 1 0.000051828 -0.000079572 -0.000064513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538648 RMS 0.000192600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805548 RMS 0.000204296 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 13 14 11 15 16 17 18 19 20 ITU= 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00295 0.00095 0.00241 0.00279 0.00443 Eigenvalues --- 0.01579 0.04738 0.04904 0.05032 0.05713 Eigenvalues --- 0.05798 0.05857 0.05882 0.05895 0.05977 Eigenvalues --- 0.06428 0.07074 0.13044 0.13384 0.14374 Eigenvalues --- 0.14602 0.15251 0.15898 0.15988 0.16000 Eigenvalues --- 0.16012 0.16132 0.16180 0.16414 0.17219 Eigenvalues --- 0.21132 0.26222 0.28091 0.28724 0.32876 Eigenvalues --- 0.33188 0.36997 0.37211 0.37226 0.37229 Eigenvalues --- 0.37230 0.37233 0.37258 0.37311 0.37400 Eigenvalues --- 0.38664 0.42489 0.56134 Use linear search instead of GDIIS. RFO step: Lambda=-3.06119232D-03 EMin=-2.95400231D-03 I= 1 Eig= -2.95D-03 Dot1= 3.01D-04 I= 1 Stepn= 5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.01D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= -5.85D-05. Quartic linear search produced a step of 0.00445. Iteration 1 RMS(Cart)= 0.04742601 RMS(Int)= 0.00841090 Iteration 2 RMS(Cart)= 0.00677592 RMS(Int)= 0.00055352 Iteration 3 RMS(Cart)= 0.00012638 RMS(Int)= 0.00054152 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 0.00022 0.00001 0.00344 0.00345 2.06366 R2 2.05897 0.00017 0.00001 -0.00277 -0.00276 2.05620 R3 2.06003 0.00025 0.00001 0.00085 0.00085 2.06088 R4 2.84371 0.00081 0.00002 0.04122 0.04124 2.88495 R5 2.05493 0.00011 0.00001 0.00219 0.00219 2.05712 R6 2.06034 0.00020 0.00001 -0.00017 -0.00017 2.06017 R7 2.05859 0.00030 0.00001 -0.00098 -0.00097 2.05762 R8 2.85441 0.00074 0.00002 0.06161 0.06163 2.91604 R9 2.07379 0.00020 0.00001 0.01657 0.01657 2.09037 R10 2.07284 0.00023 0.00001 0.01351 0.01353 2.08637 R11 2.87486 0.00046 0.00004 -0.04216 -0.04213 2.83273 R12 2.62017 -0.00011 -0.00003 -0.01004 -0.01006 2.61010 R13 2.05871 0.00028 0.00001 -0.00122 -0.00121 2.05750 R14 2.06020 0.00019 0.00001 -0.00009 -0.00009 2.06012 R15 2.05490 0.00028 0.00001 0.00150 0.00151 2.05642 R16 2.85618 0.00054 0.00001 0.06093 0.06094 2.91712 R17 1.82820 -0.00003 0.00000 -0.01201 -0.01202 1.81618 A1 1.91729 -0.00014 -0.00001 -0.00381 -0.00379 1.91350 A2 1.92482 -0.00018 -0.00001 -0.01106 -0.01115 1.91367 A3 1.90421 0.00021 0.00002 0.01278 0.01278 1.91699 A4 1.91710 -0.00012 -0.00001 0.00249 0.00251 1.91960 A5 1.89492 0.00009 0.00001 -0.01075 -0.01071 1.88421 A6 1.90514 0.00016 0.00001 0.01054 0.01053 1.91566 A7 1.92468 -0.00011 0.00000 0.01529 0.01541 1.94009 A8 1.93503 -0.00005 -0.00001 0.00977 0.00986 1.94489 A9 1.89265 0.00038 0.00002 0.01419 0.01431 1.90696 A10 1.92068 0.00009 0.00001 0.01994 0.01923 1.93992 A11 1.89672 -0.00006 0.00000 -0.02861 -0.02887 1.86785 A12 1.89317 -0.00026 -0.00002 -0.03239 -0.03268 1.86049 A13 1.91784 -0.00004 -0.00001 -0.08064 -0.08188 1.83597 A14 1.85436 0.00003 0.00001 0.03444 0.03447 1.88883 A15 1.98599 -0.00041 0.00001 -0.02476 -0.02664 1.95935 A16 1.85599 0.00017 0.00000 0.04970 0.04906 1.90506 A17 1.98679 -0.00015 0.00002 -0.01280 -0.01571 1.97108 A18 1.85186 0.00048 -0.00002 0.05042 0.04907 1.90093 A19 1.92112 0.00007 0.00000 0.02873 0.02797 1.94909 A20 1.93459 -0.00007 -0.00001 0.01565 0.01583 1.95043 A21 1.89232 -0.00008 0.00000 -0.03620 -0.03644 1.85588 A22 1.92343 -0.00005 0.00001 0.00245 0.00260 1.92604 A23 1.89706 -0.00009 0.00000 -0.03162 -0.03188 1.86517 A24 1.89445 0.00022 0.00001 0.01915 0.01931 1.91375 A25 1.91640 -0.00006 0.00001 -0.00498 -0.00526 1.91114 A26 1.89310 -0.00006 -0.00001 0.00807 0.00811 1.90121 A27 1.91631 0.00008 0.00001 -0.01607 -0.01618 1.90013 A28 1.91356 0.00017 -0.00001 0.01592 0.01595 1.92951 A29 1.91231 -0.00003 0.00001 -0.01182 -0.01201 1.90030 A30 1.91205 -0.00009 -0.00001 0.00917 0.00926 1.92130 A31 1.92976 -0.00012 0.00000 0.00202 0.00202 1.93178 D1 1.03868 0.00004 -0.00005 0.01924 0.01914 1.05782 D2 -1.05208 -0.00009 -0.00003 -0.00207 -0.00213 -1.05421 D3 -3.14094 0.00002 -0.00002 -0.00862 -0.00865 3.13359 D4 -1.05053 0.00004 -0.00005 0.02273 0.02266 -1.02786 D5 -3.14128 -0.00010 -0.00003 0.00142 0.00139 -3.13989 D6 1.05304 0.00001 -0.00002 -0.00513 -0.00513 1.04791 D7 -3.14004 0.00004 -0.00004 0.01992 0.01988 -3.12016 D8 1.05239 -0.00009 -0.00003 -0.00139 -0.00139 1.05100 D9 -1.03647 0.00002 -0.00002 -0.00795 -0.00791 -1.04438 D10 -3.10272 0.00000 -0.00011 0.06008 0.05999 -3.04273 D11 -1.02448 -0.00001 -0.00012 0.07665 0.07655 -0.94793 D12 1.07448 -0.00004 -0.00014 0.09046 0.09030 1.16479 D13 -1.01028 0.00006 -0.00010 0.07018 0.06986 -0.94043 D14 1.06795 0.00005 -0.00011 0.08675 0.08642 1.15437 D15 -3.11627 0.00002 -0.00013 0.10056 0.10017 -3.01610 D16 1.07764 -0.00001 -0.00010 0.05892 0.05906 1.13670 D17 -3.12731 -0.00002 -0.00012 0.07549 0.07562 -3.05169 D18 -1.02834 -0.00005 -0.00013 0.08930 0.08938 -0.93897 D19 -1.02216 -0.00001 0.00011 0.09538 0.09596 -0.92620 D20 -3.11469 -0.00001 0.00012 0.08716 0.08774 -3.02695 D21 1.06937 -0.00002 0.00012 0.08613 0.08667 1.15604 D22 1.02059 0.00003 0.00010 0.04312 0.04253 1.06312 D23 -1.07194 0.00003 0.00011 0.03490 0.03431 -1.03763 D24 3.11212 0.00002 0.00011 0.03387 0.03324 -3.13783 D25 -3.14149 0.00019 0.00011 0.08027 0.08066 -3.06083 D26 1.04916 0.00020 0.00012 0.07205 0.07244 1.12161 D27 -1.04996 0.00019 0.00012 0.07102 0.07137 -0.97859 D28 1.25219 -0.00018 -0.00107 0.14097 0.14153 1.39372 D29 -0.96349 0.00038 -0.00108 0.28756 0.28496 -0.67853 D30 -2.99845 -0.00005 -0.00107 0.20163 0.20045 -2.79800 D31 -1.07498 -0.00002 -0.00001 0.01202 0.01168 -1.06330 D32 1.03106 -0.00006 0.00001 -0.01163 -0.01181 1.01925 D33 3.13095 0.00007 0.00000 0.00631 0.00603 3.13699 D34 1.01317 -0.00004 -0.00001 0.00741 0.00759 1.02076 D35 3.11921 -0.00008 0.00001 -0.01624 -0.01590 3.10331 D36 -1.06408 0.00005 0.00000 0.00169 0.00194 -1.06214 D37 3.10535 -0.00002 0.00000 0.00316 0.00310 3.10845 D38 -1.07180 -0.00006 0.00002 -0.02049 -0.02039 -1.09219 D39 1.02809 0.00007 0.00001 -0.00256 -0.00254 1.02555 Item Value Threshold Converged? Maximum Force 0.000806 0.000015 NO RMS Force 0.000204 0.000010 NO Maximum Displacement 0.202051 0.000060 NO RMS Displacement 0.049747 0.000040 NO Predicted change in Energy=-7.114710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189871 0.142316 0.047388 2 1 0 -2.837285 -0.891236 0.050877 3 1 0 -2.802839 0.657722 -0.829263 4 1 0 -4.280291 0.157693 0.037653 5 6 0 -1.131412 0.871183 1.278690 6 1 0 -0.767869 1.300493 2.210645 7 1 0 -0.811836 -0.165647 1.172003 8 1 0 -0.825445 1.466902 0.420152 9 6 0 -3.193684 0.174956 2.509411 10 1 0 -4.292890 0.090450 2.418716 11 1 0 -2.823401 -0.865107 2.519781 12 6 0 -3.175613 2.329346 1.253464 13 1 0 -2.761802 2.774628 0.350177 14 1 0 -4.264533 2.289259 1.220171 15 1 0 -2.843260 2.850854 2.148880 16 7 0 -2.674493 0.869653 1.286753 17 8 0 -2.814472 0.892453 3.627056 18 1 0 -2.855151 0.341916 4.413781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092043 0.000000 3 H 1.088096 1.781882 0.000000 4 H 1.090572 1.784011 1.784499 0.000000 5 C 2.506911 2.742926 2.698647 3.459000 0.000000 6 H 3.447775 3.708201 3.714202 4.285440 1.088583 7 H 2.648519 2.426076 2.940594 3.663534 1.090196 8 H 2.735689 3.121647 2.475055 3.714337 1.088846 9 C 2.462243 2.703364 3.395964 2.700112 2.500474 10 H 2.615824 2.947737 3.618206 2.382045 3.450238 11 H 2.694796 2.469081 3.679066 3.054441 2.723570 12 C 2.497583 3.454393 2.696486 2.722974 2.511102 13 H 2.684025 3.678836 2.423645 3.041682 2.672716 14 H 2.672019 3.676933 2.999774 2.437657 3.439595 15 H 3.445662 4.290092 3.698756 3.711530 2.758034 16 N 1.526650 2.157457 2.130472 2.155395 1.543103 17 O 3.676636 3.996388 4.462512 3.946177 2.889285 18 H 4.383750 4.533863 5.252807 4.606024 3.616655 6 7 8 9 10 6 H 0.000000 7 H 1.797298 0.000000 8 H 1.799132 1.797410 0.000000 9 C 2.690850 2.752793 3.412138 0.000000 10 H 3.732729 3.706429 4.232264 1.106174 0.000000 11 H 3.001766 2.520346 3.720019 1.104061 1.755763 12 C 2.787824 3.437887 2.638467 2.493818 2.760213 13 H 3.100029 3.622566 2.337632 3.406921 3.718588 14 H 3.766345 4.236744 3.625414 2.697987 2.504411 15 H 2.591270 3.765667 2.995897 2.722720 3.129547 16 N 2.162039 2.134129 2.127601 1.499018 2.123136 17 O 2.522162 3.340272 3.817127 1.381207 2.070994 18 H 3.182675 3.865473 4.618915 1.941418 2.471966 11 12 13 14 15 11 H 0.000000 12 C 3.454294 0.000000 13 H 4.237765 1.088780 0.000000 14 H 3.703495 1.090166 1.802963 0.000000 15 H 3.734478 1.088209 1.802159 1.788269 0.000000 16 N 2.133524 1.543675 2.124554 2.132590 2.167234 17 O 2.077295 2.798040 3.779325 3.137967 2.453807 18 H 2.246141 3.747023 4.737054 3.997205 3.380042 16 17 18 16 N 0.000000 17 O 2.344596 0.000000 18 H 3.176389 0.961083 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): 4.4671306 2.6808872 2.6719681 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.8086673514 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.012673 -0.010154 0.083439 Rot= 0.999977 0.002708 0.006172 0.001010 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390358316 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0099 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 0.003497530 0.002297825 0.005894449 2 1 0.000948867 0.001293270 0.001930044 3 1 0.000203493 0.000528618 -0.000866260 4 1 0.000309493 0.001565956 0.001508798 5 6 -0.015133376 -0.002393870 -0.001606933 6 1 -0.002273677 0.000217022 0.000085407 7 1 0.002136475 0.000808569 0.000148930 8 1 0.002612362 -0.000873826 0.000245569 9 6 -0.014713617 -0.019564722 0.009502539 10 1 0.003448651 0.006024217 -0.004179168 11 1 0.004788514 0.005056378 -0.004490467 12 6 0.001733502 -0.014509975 -0.000116080 13 1 -0.001933192 0.002420066 0.000352146 14 1 0.000068493 0.002369240 -0.000978841 15 1 0.001455495 -0.001970660 0.000028723 16 7 0.007501475 0.009672612 -0.006339205 17 8 0.005090925 0.010479537 -0.005349645 18 1 0.000258587 -0.003420258 0.004229996 ------------------------------------------------------------------- Cartesian Forces: Max 0.019564722 RMS 0.005714926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012655224 RMS 0.003315808 Search for a local minimum. Step number 21 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 4 5 6 7 8 9 10 12 13 14 11 15 16 17 18 19 21 20 ITU= 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95360. Iteration 1 RMS(Cart)= 0.04509761 RMS(Int)= 0.00698664 Iteration 2 RMS(Cart)= 0.00773218 RMS(Int)= 0.00012601 Iteration 3 RMS(Cart)= 0.00013723 RMS(Int)= 0.00002388 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06366 -0.00091 -0.00329 0.00000 -0.00329 2.06038 R2 2.05620 0.00102 0.00264 0.00000 0.00264 2.05884 R3 2.06088 -0.00030 -0.00081 0.00000 -0.00081 2.06007 R4 2.88495 -0.01126 -0.03933 0.00000 -0.03933 2.84562 R5 2.05712 -0.00061 -0.00209 0.00000 -0.00209 2.05503 R6 2.06017 -0.00015 0.00016 0.00000 0.00016 2.06033 R7 2.05762 0.00006 0.00093 0.00000 0.00093 2.05855 R8 2.91604 -0.01266 -0.05877 0.00000 -0.05877 2.85727 R9 2.09037 -0.00354 -0.01580 0.00000 -0.01580 2.07456 R10 2.08637 -0.00320 -0.01290 0.00000 -0.01290 2.07347 R11 2.83273 0.00082 0.04017 0.00000 0.04017 2.87291 R12 2.61010 0.00423 0.00960 0.00000 0.00960 2.61970 R13 2.05750 -0.00003 0.00116 0.00000 0.00116 2.05865 R14 2.06012 -0.00013 0.00008 0.00000 0.00008 2.06020 R15 2.05642 -0.00047 -0.00144 0.00000 -0.00144 2.05497 R16 2.91712 -0.01147 -0.05811 0.00000 -0.05811 2.85901 R17 1.81618 0.00541 0.01146 0.00000 0.01146 1.82765 A1 1.91350 0.00112 0.00361 0.00000 0.00361 1.91711 A2 1.91367 0.00256 0.01063 0.00000 0.01064 1.92431 A3 1.91699 -0.00297 -0.01218 0.00000 -0.01218 1.90481 A4 1.91960 0.00079 -0.00239 0.00000 -0.00239 1.91721 A5 1.88421 0.00110 0.01021 0.00000 0.01021 1.89442 A6 1.91566 -0.00264 -0.01004 0.00000 -0.01004 1.90562 A7 1.94009 -0.00010 -0.01469 0.00000 -0.01470 1.92539 A8 1.94489 -0.00024 -0.00940 0.00000 -0.00941 1.93548 A9 1.90696 -0.00467 -0.01365 0.00000 -0.01365 1.89331 A10 1.93992 -0.00256 -0.01834 0.00000 -0.01831 1.92161 A11 1.86785 0.00352 0.02753 0.00000 0.02754 1.89539 A12 1.86049 0.00432 0.03116 0.00000 0.03117 1.89166 A13 1.83597 0.00448 0.07808 0.00000 0.07813 1.91410 A14 1.88883 -0.00254 -0.03287 0.00000 -0.03287 1.85596 A15 1.95935 0.00563 0.02540 0.00000 0.02549 1.98484 A16 1.90506 -0.00350 -0.04679 0.00000 -0.04676 1.85829 A17 1.97108 0.00555 0.01498 0.00000 0.01511 1.98619 A18 1.90093 -0.00964 -0.04679 0.00000 -0.04674 1.85419 A19 1.94909 -0.00310 -0.02668 0.00000 -0.02664 1.92245 A20 1.95043 -0.00048 -0.01510 0.00000 -0.01511 1.93532 A21 1.85588 0.00464 0.03475 0.00000 0.03477 1.89064 A22 1.92604 0.00031 -0.00248 0.00000 -0.00249 1.92355 A23 1.86517 0.00371 0.03040 0.00000 0.03042 1.89559 A24 1.91375 -0.00484 -0.01841 0.00000 -0.01842 1.89533 A25 1.91114 -0.00015 0.00501 0.00000 0.00502 1.91617 A26 1.90121 0.00072 -0.00773 0.00000 -0.00773 1.89348 A27 1.90013 0.00035 0.01543 0.00000 0.01544 1.91556 A28 1.92951 -0.00105 -0.01521 0.00000 -0.01521 1.91430 A29 1.90030 0.00112 0.01145 0.00000 0.01146 1.91176 A30 1.92130 -0.00098 -0.00883 0.00000 -0.00883 1.91247 A31 1.93178 -0.00037 -0.00192 0.00000 -0.00192 1.92985 D1 1.05782 -0.00052 -0.01825 0.00000 -0.01825 1.03957 D2 -1.05421 0.00041 0.00203 0.00000 0.00204 -1.05218 D3 3.13359 0.00096 0.00825 0.00000 0.00825 -3.14134 D4 -1.02786 -0.00082 -0.02161 0.00000 -0.02161 -1.04947 D5 -3.13989 0.00011 -0.00133 0.00000 -0.00133 -3.14122 D6 1.04791 0.00066 0.00489 0.00000 0.00489 1.05280 D7 -3.12016 -0.00090 -0.01896 0.00000 -0.01896 -3.13911 D8 1.05100 0.00003 0.00133 0.00000 0.00133 1.05233 D9 -1.04438 0.00058 0.00754 0.00000 0.00754 -1.03684 D10 -3.04273 0.00022 -0.05720 0.00000 -0.05720 -3.09993 D11 -0.94793 0.00036 -0.07300 0.00000 -0.07300 -1.02093 D12 1.16479 -0.00078 -0.08611 0.00000 -0.08611 1.07868 D13 -0.94043 -0.00047 -0.06662 0.00000 -0.06661 -1.00703 D14 1.15437 -0.00033 -0.08241 0.00000 -0.08240 1.07197 D15 -3.01610 -0.00147 -0.09552 0.00000 -0.09551 -3.11161 D16 1.13670 0.00057 -0.05632 0.00000 -0.05633 1.08037 D17 -3.05169 0.00071 -0.07212 0.00000 -0.07213 -3.12381 D18 -0.93897 -0.00043 -0.08523 0.00000 -0.08524 -1.02421 D19 -0.92620 -0.00132 -0.09151 0.00000 -0.09153 -1.01773 D20 -3.02695 -0.00095 -0.08367 0.00000 -0.08369 -3.11064 D21 1.15604 -0.00104 -0.08265 0.00000 -0.08267 1.07337 D22 1.06312 0.00082 -0.04056 0.00000 -0.04052 1.02259 D23 -1.03763 0.00119 -0.03272 0.00000 -0.03269 -1.07032 D24 -3.13783 0.00110 -0.03170 0.00000 -0.03166 3.11369 D25 -3.06083 -0.00078 -0.07692 0.00000 -0.07693 -3.13776 D26 1.12161 -0.00041 -0.06908 0.00000 -0.06910 1.05251 D27 -0.97859 -0.00050 -0.06806 0.00000 -0.06807 -1.04666 D28 1.39372 0.00691 -0.13497 0.00000 -0.13503 1.25869 D29 -0.67853 -0.00675 -0.27173 0.00000 -0.27167 -0.95020 D30 -2.79800 0.00083 -0.19115 0.00000 -0.19114 -2.98914 D31 -1.06330 -0.00036 -0.01113 0.00000 -0.01112 -1.07442 D32 1.01925 0.00031 0.01126 0.00000 0.01127 1.03052 D33 3.13699 -0.00088 -0.00575 0.00000 -0.00574 3.13124 D34 1.02076 0.00030 -0.00724 0.00000 -0.00724 1.01352 D35 3.10331 0.00097 0.01516 0.00000 0.01515 3.11846 D36 -1.06214 -0.00022 -0.00185 0.00000 -0.00187 -1.06400 D37 3.10845 0.00016 -0.00296 0.00000 -0.00296 3.10549 D38 -1.09219 0.00083 0.01944 0.00000 0.01944 -1.07275 D39 1.02555 -0.00036 0.00242 0.00000 0.00242 1.02797 Item Value Threshold Converged? Maximum Force 0.012655 0.000015 NO RMS Force 0.003316 0.000010 NO Maximum Displacement 0.192967 0.000060 NO RMS Displacement 0.047420 0.000040 NO Predicted change in Energy=-4.741233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178663 0.148559 0.048740 2 1 0 -2.810588 -0.877612 0.064744 3 1 0 -2.805230 0.661614 -0.836875 4 1 0 -4.268757 0.158566 0.050223 5 6 0 -1.163538 0.869908 1.279287 6 1 0 -0.823896 1.359629 2.188913 7 1 0 -0.817486 -0.163687 1.253966 8 1 0 -0.813280 1.403692 0.396650 9 6 0 -3.196826 0.155405 2.504413 10 1 0 -4.291797 0.161168 2.425712 11 1 0 -2.827642 -0.876101 2.444227 12 6 0 -3.178850 2.299307 1.261481 13 1 0 -2.785431 2.796373 0.375522 14 1 0 -4.268508 2.283626 1.230558 15 1 0 -2.835786 2.793116 2.167570 16 7 0 -2.675505 0.872592 1.269460 17 8 0 -2.712359 0.860229 3.595422 18 1 0 -2.892004 0.381452 4.416321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090304 0.000000 3 H 1.089491 1.783862 0.000000 4 H 1.090141 1.788891 1.783791 0.000000 5 C 2.468870 2.691043 2.686388 3.414526 0.000000 6 H 3.404696 3.669371 3.683517 4.228902 1.087475 7 H 2.669311 2.428249 3.000644 3.669348 1.090280 8 H 2.700266 3.050205 2.457667 3.689264 1.089337 9 C 2.455750 2.677365 3.402029 2.678077 2.479053 10 H 2.624734 2.974427 3.620056 2.375603 3.406260 11 H 2.628974 2.379544 3.623631 2.979698 2.678595 12 C 2.469101 3.414764 2.687885 2.690319 2.470826 13 H 2.696727 3.687191 2.455095 3.043699 2.675555 14 H 2.672633 3.671250 3.007721 2.430859 3.412010 15 H 3.405978 4.230455 3.683874 3.671161 2.698924 16 N 1.505839 2.129038 2.120846 2.129513 1.512001 17 O 3.647309 3.936422 4.437716 3.934862 2.786291 18 H 4.383170 4.530794 5.261377 4.583443 3.614853 6 7 8 9 10 6 H 0.000000 7 H 1.787360 0.000000 8 H 1.792835 1.786528 0.000000 9 C 2.679644 2.706786 3.417919 0.000000 10 H 3.676782 3.680945 4.214385 1.097811 0.000000 11 H 3.013084 2.442331 3.667108 1.097234 1.794441 12 C 2.699803 3.412101 2.673197 2.478209 2.676888 13 H 3.033189 3.661478 2.414413 3.417036 3.662885 14 H 3.692908 4.230773 3.661733 2.701950 2.435932 15 H 2.470434 3.694711 3.026085 2.683530 3.018900 16 N 2.123924 2.127522 2.124087 1.520276 2.110792 17 O 2.407065 3.181408 3.759520 1.386285 2.086033 18 H 3.193000 3.821163 4.639377 1.949207 2.443455 11 12 13 14 15 11 H 0.000000 12 C 3.406678 0.000000 13 H 4.215256 1.089392 0.000000 14 H 3.678717 1.090210 1.787040 0.000000 15 H 3.679640 1.087446 1.792759 1.786131 0.000000 16 N 2.112143 1.512923 2.124180 2.128424 2.126194 17 O 2.086475 2.781338 3.757891 3.168634 2.406251 18 H 2.339816 3.703170 4.708637 3.957539 3.297903 16 17 18 16 N 0.000000 17 O 2.326286 0.000000 18 H 3.192307 0.967148 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): 4.5743393 2.7355130 2.7257642 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0508757873 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000515 -0.000695 0.003802 Rot= 1.000000 0.000153 0.000269 0.000062 Ang= 0.04 deg. B after Tr= -0.013167 0.009845 -0.079429 Rot= 0.999979 -0.002554 -0.005903 -0.000946 Ang= -0.75 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393221272 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.000069905 0.000039911 0.000171792 2 1 0.000040909 -0.000161981 -0.000053212 3 1 0.000007550 0.000046267 -0.000232718 4 1 -0.000223586 -0.000032581 -0.000035474 5 6 -0.000301680 -0.000088892 0.000170041 6 1 0.000118697 0.000025037 0.000040194 7 1 0.000135742 -0.000147323 0.000020729 8 1 0.000091510 0.000134437 -0.000242895 9 6 -0.000199196 -0.000726203 0.000233054 10 1 -0.000023775 0.000283859 0.000020960 11 1 0.000156729 -0.000016070 0.000027947 12 6 -0.000014008 -0.000507347 0.000159238 13 1 0.000068748 0.000217405 -0.000170183 14 1 -0.000178978 0.000061525 -0.000028297 15 1 0.000102239 0.000137914 0.000183844 16 7 0.000338236 0.000454796 -0.000249159 17 8 -0.000205577 0.000500978 -0.000153097 18 1 0.000016533 -0.000221733 0.000137237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726203 RMS 0.000211090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387498 RMS 0.000112600 Search for a local minimum. Step number 22 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 5 6 7 8 9 10 12 13 14 11 15 16 17 18 19 21 20 22 ITU= 0 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00066 0.00122 0.00228 0.00248 0.00517 Eigenvalues --- 0.02138 0.04516 0.04871 0.05067 0.05700 Eigenvalues --- 0.05802 0.05854 0.05875 0.05905 0.05981 Eigenvalues --- 0.06334 0.09317 0.12859 0.13361 0.13992 Eigenvalues --- 0.14615 0.15426 0.15846 0.15992 0.16000 Eigenvalues --- 0.16014 0.16201 0.16277 0.16903 0.18006 Eigenvalues --- 0.19546 0.25443 0.27596 0.28752 0.31077 Eigenvalues --- 0.35250 0.36953 0.37197 0.37219 0.37229 Eigenvalues --- 0.37230 0.37230 0.37269 0.37288 0.37381 Eigenvalues --- 0.38248 0.43703 0.55137 RFO step: Lambda=-7.09776752D-04 EMin=-6.61428444D-04 I= 1 Eig= -6.61D-04 Dot1= 9.69D-05 I= 1 Stepn= 5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.69D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= -3.38D-07. Quartic linear search produced a step of -0.00064. Iteration 1 RMS(Cart)= 0.03194744 RMS(Int)= 0.01725906 Iteration 2 RMS(Cart)= 0.01532929 RMS(Int)= 0.00071488 Iteration 3 RMS(Cart)= 0.00069840 RMS(Int)= 0.00002755 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06038 0.00016 0.00000 0.00595 0.00595 2.06633 R2 2.05884 0.00021 0.00000 0.00490 0.00490 2.06374 R3 2.06007 0.00023 0.00000 0.00601 0.00601 2.06608 R4 2.84562 0.00021 0.00000 0.01379 0.01379 2.85941 R5 2.05503 0.00008 0.00000 0.00476 0.00476 2.05979 R6 2.06033 0.00018 0.00000 0.00603 0.00603 2.06636 R7 2.05855 0.00029 0.00000 0.00611 0.00611 2.06466 R8 2.85727 0.00004 0.00000 0.00072 0.00071 2.85798 R9 2.07456 0.00002 0.00000 0.00353 0.00353 2.07809 R10 2.07347 0.00007 0.00000 0.00170 0.00170 2.07517 R11 2.87291 0.00039 0.00000 -0.02061 -0.02061 2.85230 R12 2.61970 0.00007 0.00000 0.01688 0.01688 2.63658 R13 2.05865 0.00026 0.00000 0.00608 0.00608 2.06474 R14 2.06020 0.00018 0.00000 0.00573 0.00573 2.06593 R15 2.05497 0.00025 0.00000 0.00524 0.00524 2.06022 R16 2.85901 -0.00008 0.00000 0.00363 0.00363 2.86264 R17 1.82765 0.00022 0.00000 0.00656 0.00656 1.83421 A1 1.91711 -0.00008 0.00000 0.00032 0.00032 1.91743 A2 1.92431 -0.00005 0.00000 -0.00082 -0.00082 1.92349 A3 1.90481 0.00005 0.00000 0.00013 0.00013 1.90494 A4 1.91721 -0.00008 0.00000 -0.00008 -0.00008 1.91713 A5 1.89442 0.00013 0.00000 0.00025 0.00025 1.89468 A6 1.90562 0.00003 0.00000 0.00021 0.00021 1.90584 A7 1.92539 -0.00010 0.00000 -0.00162 -0.00162 1.92377 A8 1.93548 -0.00005 0.00000 0.00198 0.00198 1.93746 A9 1.89331 0.00013 0.00000 -0.00094 -0.00094 1.89237 A10 1.92161 -0.00004 0.00000 -0.00046 -0.00046 1.92115 A11 1.89539 0.00010 0.00000 0.00123 0.00123 1.89662 A12 1.89166 -0.00004 0.00000 -0.00018 -0.00018 1.89148 A13 1.91410 0.00015 0.00000 0.02106 0.02091 1.93501 A14 1.85596 -0.00006 0.00000 0.00352 0.00339 1.85935 A15 1.98484 -0.00013 0.00000 -0.01827 -0.01829 1.96655 A16 1.85829 0.00001 0.00000 0.01124 0.01118 1.86947 A17 1.98619 0.00010 0.00000 -0.01014 -0.01011 1.97608 A18 1.85419 -0.00008 0.00000 -0.00558 -0.00560 1.84858 A19 1.92245 -0.00009 0.00000 0.00097 0.00097 1.92341 A20 1.93532 -0.00008 0.00000 0.00118 0.00118 1.93650 A21 1.89064 0.00013 0.00000 -0.00082 -0.00082 1.88982 A22 1.92355 -0.00002 0.00000 -0.00216 -0.00216 1.92138 A23 1.89559 0.00008 0.00000 0.00016 0.00016 1.89575 A24 1.89533 -0.00002 0.00000 0.00068 0.00068 1.89602 A25 1.91617 -0.00006 0.00000 0.00215 0.00215 1.91831 A26 1.89348 -0.00003 0.00000 -0.00133 -0.00134 1.89214 A27 1.91556 0.00009 0.00000 0.00067 0.00066 1.91623 A28 1.91430 0.00010 0.00000 0.00475 0.00474 1.91904 A29 1.91176 0.00002 0.00000 -0.00273 -0.00272 1.90904 A30 1.91247 -0.00013 0.00000 -0.00348 -0.00348 1.90899 A31 1.92985 -0.00015 0.00000 -0.02103 -0.02103 1.90882 D1 1.03957 0.00001 0.00000 -0.00107 -0.00108 1.03849 D2 -1.05218 -0.00007 0.00000 -0.00731 -0.00731 -1.05948 D3 -3.14134 0.00006 0.00000 -0.00267 -0.00267 3.13917 D4 -1.04947 -0.00001 0.00000 -0.00169 -0.00169 -1.05116 D5 -3.14122 -0.00008 0.00000 -0.00792 -0.00792 3.13405 D6 1.05280 0.00004 0.00000 -0.00328 -0.00328 1.04952 D7 -3.13911 -0.00001 0.00000 -0.00186 -0.00187 -3.14098 D8 1.05233 -0.00008 0.00000 -0.00810 -0.00810 1.04423 D9 -1.03684 0.00004 0.00000 -0.00346 -0.00346 -1.04030 D10 -3.09993 0.00002 0.00000 -0.02383 -0.02384 -3.12377 D11 -1.02093 0.00001 0.00000 -0.02125 -0.02125 -1.04218 D12 1.07868 -0.00007 0.00000 -0.02428 -0.02429 1.05439 D13 -1.00703 0.00003 0.00000 -0.02562 -0.02562 -1.03265 D14 1.07197 0.00003 0.00000 -0.02304 -0.02303 1.04894 D15 -3.11161 -0.00006 0.00000 -0.02607 -0.02607 -3.13768 D16 1.08037 0.00002 0.00000 -0.02556 -0.02557 1.05480 D17 -3.12381 0.00002 0.00000 -0.02298 -0.02298 3.13639 D18 -1.02421 -0.00007 0.00000 -0.02602 -0.02602 -1.05023 D19 -1.01773 -0.00008 0.00000 0.01446 0.01441 -1.00332 D20 -3.11064 -0.00005 0.00000 0.00984 0.00979 -3.10084 D21 1.07337 -0.00006 0.00000 0.01242 0.01237 1.08575 D22 1.02259 0.00007 0.00000 0.04570 0.04575 1.06834 D23 -1.07032 0.00009 0.00000 0.04108 0.04113 -1.02919 D24 3.11369 0.00008 0.00000 0.04366 0.04371 -3.12578 D25 -3.13776 0.00014 0.00000 0.03682 0.03680 -3.10096 D26 1.05251 0.00017 0.00000 0.03220 0.03219 1.08470 D27 -1.04666 0.00016 0.00000 0.03478 0.03477 -1.01189 D28 1.25869 0.00019 0.00000 0.29043 0.29038 1.54907 D29 -0.95020 0.00001 -0.00001 0.28581 0.28581 -0.66440 D30 -2.98914 -0.00001 -0.00001 0.28120 0.28124 -2.70790 D31 -1.07442 -0.00004 0.00000 0.04334 0.04334 -1.03108 D32 1.03052 -0.00004 0.00000 0.04469 0.04469 1.07522 D33 3.13124 0.00002 0.00000 0.04668 0.04668 -3.10526 D34 1.01352 -0.00002 0.00000 0.04412 0.04412 1.05763 D35 3.11846 -0.00002 0.00000 0.04547 0.04547 -3.11925 D36 -1.06400 0.00004 0.00000 0.04746 0.04746 -1.01654 D37 3.10549 -0.00001 0.00000 0.04200 0.04200 -3.13569 D38 -1.07275 -0.00001 0.00000 0.04335 0.04335 -1.02940 D39 1.02797 0.00005 0.00000 0.04534 0.04534 1.07332 Item Value Threshold Converged? Maximum Force 0.000387 0.000015 NO RMS Force 0.000113 0.000010 NO Maximum Displacement 0.275807 0.000060 NO RMS Displacement 0.043388 0.000040 NO Predicted change in Energy=-1.898731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177253 0.147876 0.040088 2 1 0 -2.810240 -0.882002 0.057243 3 1 0 -2.793865 0.663716 -0.842844 4 1 0 -4.270480 0.159109 0.030990 5 6 0 -1.170399 0.866451 1.301744 6 1 0 -0.841066 1.376689 2.206889 7 1 0 -0.823935 -0.170675 1.305126 8 1 0 -0.807423 1.380172 0.408408 9 6 0 -3.222936 0.162434 2.491243 10 1 0 -4.318185 0.161735 2.392653 11 1 0 -2.827677 -0.861893 2.470636 12 6 0 -3.180181 2.302333 1.262747 13 1 0 -2.809761 2.787288 0.356432 14 1 0 -4.273369 2.291645 1.265397 15 1 0 -2.808498 2.807077 2.154748 16 7 0 -2.682503 0.871616 1.273376 17 8 0 -2.782320 0.900085 3.590499 18 1 0 -2.746053 0.324179 4.370960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093453 0.000000 3 H 1.092083 1.788761 0.000000 4 H 1.093322 1.793572 1.788465 0.000000 5 C 2.477012 2.700915 2.697405 3.424273 0.000000 6 H 3.415081 3.687859 3.690883 4.240037 1.089996 7 H 2.690707 2.451245 3.031601 3.689289 1.093471 8 H 2.696351 3.041714 2.454565 3.691369 1.092571 9 C 2.451625 2.680582 3.398753 2.673987 2.474562 10 H 2.614666 2.969415 3.611644 2.362146 3.405181 11 H 2.655071 2.413539 3.647982 3.012639 2.664591 12 C 2.477215 3.424921 2.695889 2.701738 2.470324 13 H 2.683584 3.681468 2.438868 3.024391 2.696431 14 H 2.701592 3.697623 3.046927 2.464037 3.414809 15 H 3.417472 4.243681 3.685073 3.695872 2.678995 16 N 1.513135 2.137866 2.129322 2.138425 1.512379 17 O 3.650645 3.957336 4.439654 3.928583 2.799610 18 H 4.355855 4.479637 5.225066 4.602876 3.492396 6 7 8 9 10 6 H 0.000000 7 H 1.791035 0.000000 8 H 1.798799 1.791508 0.000000 9 C 2.688601 2.696858 3.414058 0.000000 10 H 3.687950 3.674642 4.212750 1.099677 0.000000 11 H 3.004569 2.418920 3.655279 1.098135 1.809837 12 C 2.686946 3.416059 2.685192 2.467833 2.674677 13 H 3.047908 3.686878 2.447864 3.408517 3.648982 14 H 3.674813 4.238300 3.684833 2.672011 2.410234 15 H 2.433006 3.677955 3.014973 2.697984 3.055091 16 N 2.125426 2.131115 2.126670 1.509373 2.105271 17 O 2.431048 3.194484 3.775765 1.395218 2.082997 18 H 3.069195 3.652226 4.535993 1.946000 2.532131 11 12 13 14 15 11 H 0.000000 12 C 3.405228 0.000000 13 H 4.217428 1.092611 0.000000 14 H 3.672523 1.093243 1.792771 0.000000 15 H 3.682592 1.090220 1.798425 1.789542 0.000000 16 N 2.111766 1.514843 2.127624 2.132463 2.130422 17 O 2.088233 2.746456 3.744526 3.092857 2.387191 18 H 2.241576 3.709791 4.710350 3.980972 3.328705 16 17 18 16 N 0.000000 17 O 2.319446 0.000000 18 H 3.146228 0.970620 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): 4.5648764 2.7424570 2.7340108 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9694955728 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.59D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.005914 -0.010918 0.063823 Rot= 0.999982 0.002170 0.005575 0.000854 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392998848 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0098 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 0.000439795 0.000601230 0.000485655 2 1 -0.000499574 0.001853455 0.000213823 3 1 -0.000517689 -0.000770269 0.001320552 4 1 0.001972640 0.000173056 0.000258677 5 6 0.000879127 -0.000543200 -0.000587314 6 1 -0.000473672 -0.000691035 -0.001482731 7 1 -0.000586322 0.001721873 -0.000386065 8 1 -0.000474524 -0.000726750 0.001767156 9 6 0.000941642 0.002427125 0.008195490 10 1 0.001798861 -0.001328635 -0.000343216 11 1 -0.002035911 0.000986635 -0.000806773 12 6 -0.000681930 0.000772893 -0.000785465 13 1 -0.000533784 -0.000697987 0.001720301 14 1 0.001823626 0.000060656 -0.000308545 15 1 -0.000667405 -0.000826393 -0.001472425 16 7 0.000614191 0.000668330 -0.007688944 17 8 -0.002562480 -0.006974024 0.001547562 18 1 0.000563408 0.003293041 -0.001647736 ------------------------------------------------------------------- Cartesian Forces: Max 0.008195490 RMS 0.002156575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006815934 RMS 0.001323499 Search for a local minimum. Step number 23 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 4 5 6 7 8 9 10 12 13 14 11 15 16 17 18 19 21 20 23 22 ITU= 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83200. Iteration 1 RMS(Cart)= 0.03177544 RMS(Int)= 0.00786898 Iteration 2 RMS(Cart)= 0.00692295 RMS(Int)= 0.00016388 Iteration 3 RMS(Cart)= 0.00015780 RMS(Int)= 0.00000385 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06633 -0.00191 -0.00495 0.00000 -0.00495 2.06138 R2 2.06374 -0.00161 -0.00407 0.00000 -0.00407 2.05966 R3 2.06608 -0.00197 -0.00500 0.00000 -0.00500 2.06108 R4 2.85941 -0.00320 -0.01147 0.00000 -0.01147 2.84794 R5 2.05979 -0.00170 -0.00396 0.00000 -0.00396 2.05583 R6 2.06636 -0.00182 -0.00502 0.00000 -0.00502 2.06134 R7 2.06466 -0.00194 -0.00508 0.00000 -0.00508 2.05957 R8 2.85798 -0.00067 -0.00059 0.00000 -0.00059 2.85739 R9 2.07809 -0.00176 -0.00293 0.00000 -0.00293 2.07516 R10 2.07517 -0.00164 -0.00142 0.00000 -0.00142 2.07376 R11 2.85230 0.00682 0.01714 0.00000 0.01714 2.86944 R12 2.63658 -0.00265 -0.01405 0.00000 -0.01405 2.62253 R13 2.06474 -0.00192 -0.00506 0.00000 -0.00506 2.05967 R14 2.06593 -0.00183 -0.00477 0.00000 -0.00477 2.06116 R15 2.06022 -0.00181 -0.00436 0.00000 -0.00436 2.05585 R16 2.86264 -0.00063 -0.00302 0.00000 -0.00302 2.85962 R17 1.83421 -0.00326 -0.00546 0.00000 -0.00546 1.82875 A1 1.91743 0.00014 -0.00027 0.00000 -0.00027 1.91716 A2 1.92349 0.00033 0.00068 0.00000 0.00068 1.92417 A3 1.90494 -0.00036 -0.00011 0.00000 -0.00011 1.90483 A4 1.91713 0.00017 0.00007 0.00000 0.00007 1.91720 A5 1.89468 0.00010 -0.00021 0.00000 -0.00021 1.89447 A6 1.90584 -0.00040 -0.00018 0.00000 -0.00018 1.90566 A7 1.92377 0.00013 0.00135 0.00000 0.00135 1.92512 A8 1.93746 -0.00022 -0.00165 0.00000 -0.00165 1.93581 A9 1.89237 0.00004 0.00078 0.00000 0.00078 1.89315 A10 1.92115 -0.00012 0.00038 0.00000 0.00038 1.92153 A11 1.89662 -0.00004 -0.00102 0.00000 -0.00102 1.89560 A12 1.89148 0.00021 0.00015 0.00000 0.00015 1.89163 A13 1.93501 -0.00060 -0.01739 0.00000 -0.01737 1.91763 A14 1.85935 -0.00098 -0.00282 0.00000 -0.00281 1.85655 A15 1.96655 -0.00072 0.01522 0.00000 0.01522 1.98177 A16 1.86947 -0.00122 -0.00930 0.00000 -0.00929 1.86018 A17 1.97608 -0.00050 0.00841 0.00000 0.00841 1.98449 A18 1.84858 0.00419 0.00466 0.00000 0.00467 1.85325 A19 1.92341 -0.00011 -0.00080 0.00000 -0.00080 1.92261 A20 1.93650 -0.00012 -0.00098 0.00000 -0.00098 1.93552 A21 1.88982 0.00012 0.00068 0.00000 0.00068 1.89050 A22 1.92138 0.00003 0.00180 0.00000 0.00180 1.92319 A23 1.89575 0.00006 -0.00013 0.00000 -0.00013 1.89562 A24 1.89602 0.00002 -0.00057 0.00000 -0.00057 1.89545 A25 1.91831 -0.00029 -0.00179 0.00000 -0.00179 1.91653 A26 1.89214 0.00027 0.00112 0.00000 0.00112 1.89325 A27 1.91623 -0.00036 -0.00055 0.00000 -0.00055 1.91568 A28 1.91904 -0.00004 -0.00394 0.00000 -0.00394 1.91510 A29 1.90904 0.00029 0.00226 0.00000 0.00226 1.91131 A30 1.90899 0.00014 0.00289 0.00000 0.00289 1.91189 A31 1.90882 0.00331 0.01750 0.00000 0.01750 1.92632 D1 1.03849 0.00004 0.00090 0.00000 0.00090 1.03939 D2 -1.05948 0.00011 0.00608 0.00000 0.00608 -1.05340 D3 3.13917 -0.00001 0.00222 0.00000 0.00222 3.14139 D4 -1.05116 0.00002 0.00141 0.00000 0.00141 -1.04976 D5 3.13405 0.00008 0.00659 0.00000 0.00659 3.14064 D6 1.04952 -0.00004 0.00273 0.00000 0.00273 1.05225 D7 -3.14098 -0.00002 0.00155 0.00000 0.00155 -3.13943 D8 1.04423 0.00005 0.00674 0.00000 0.00674 1.05097 D9 -1.04030 -0.00007 0.00288 0.00000 0.00288 -1.03742 D10 -3.12377 -0.00017 0.01983 0.00000 0.01983 -3.10394 D11 -1.04218 -0.00005 0.01768 0.00000 0.01768 -1.02450 D12 1.05439 0.00027 0.02021 0.00000 0.02021 1.07460 D13 -1.03265 -0.00001 0.02132 0.00000 0.02132 -1.01134 D14 1.04894 0.00011 0.01916 0.00000 0.01916 1.06810 D15 -3.13768 0.00044 0.02169 0.00000 0.02169 -3.11599 D16 1.05480 -0.00006 0.02127 0.00000 0.02127 1.07607 D17 3.13639 0.00007 0.01912 0.00000 0.01912 -3.12767 D18 -1.05023 0.00039 0.02165 0.00000 0.02165 -1.02858 D19 -1.00332 0.00083 -0.01199 0.00000 -0.01198 -1.01530 D20 -3.10084 0.00105 -0.00815 0.00000 -0.00814 -3.10898 D21 1.08575 0.00063 -0.01029 0.00000 -0.01029 1.07546 D22 1.06834 -0.00099 -0.03806 0.00000 -0.03807 1.03027 D23 -1.02919 -0.00077 -0.03422 0.00000 -0.03423 -1.06341 D24 -3.12578 -0.00119 -0.03637 0.00000 -0.03638 3.12103 D25 -3.10096 0.00002 -0.03062 0.00000 -0.03062 -3.13158 D26 1.08470 0.00023 -0.02678 0.00000 -0.02678 1.05792 D27 -1.01189 -0.00018 -0.02893 0.00000 -0.02893 -1.04082 D28 1.54907 -0.00088 -0.24159 0.00000 -0.24159 1.30748 D29 -0.66440 0.00097 -0.23779 0.00000 -0.23779 -0.90219 D30 -2.70790 0.00010 -0.23399 0.00000 -0.23400 -2.94190 D31 -1.03108 0.00007 -0.03606 0.00000 -0.03606 -1.06714 D32 1.07522 -0.00033 -0.03718 0.00000 -0.03718 1.03803 D33 -3.10526 -0.00013 -0.03884 0.00000 -0.03884 3.13909 D34 1.05763 0.00004 -0.03671 0.00000 -0.03671 1.02093 D35 -3.11925 -0.00036 -0.03783 0.00000 -0.03783 3.12610 D36 -1.01654 -0.00015 -0.03949 0.00000 -0.03949 -1.05603 D37 -3.13569 0.00013 -0.03494 0.00000 -0.03494 3.11255 D38 -1.02940 -0.00027 -0.03607 0.00000 -0.03607 -1.06546 D39 1.07332 -0.00006 -0.03773 0.00000 -0.03773 1.03559 Item Value Threshold Converged? Maximum Force 0.006816 0.000015 NO RMS Force 0.001323 0.000010 NO Maximum Displacement 0.232293 0.000060 NO RMS Displacement 0.036250 0.000040 NO Predicted change in Energy=-2.806179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178531 0.148392 0.047377 2 1 0 -2.810651 -0.878406 0.063750 3 1 0 -2.803531 0.661716 -0.837956 4 1 0 -4.269158 0.158624 0.047228 5 6 0 -1.164590 0.869508 1.282732 6 1 0 -0.826567 1.362875 2.191497 7 1 0 -0.818443 -0.164730 1.262400 8 1 0 -0.812319 1.399756 0.398096 9 6 0 -3.201013 0.157064 2.502313 10 1 0 -4.296071 0.161729 2.420426 11 1 0 -2.827332 -0.873354 2.448862 12 6 0 -3.178966 2.300030 1.261313 13 1 0 -2.789465 2.794863 0.371716 14 1 0 -4.269294 2.285166 1.236163 15 1 0 -2.830953 2.795898 2.164947 16 7 0 -2.676597 0.872634 1.269989 17 8 0 -2.723688 0.867643 3.594643 18 1 0 -2.868977 0.368425 4.410840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090833 0.000000 3 H 1.089927 1.784685 0.000000 4 H 1.090675 1.789677 1.784577 0.000000 5 C 2.470237 2.692701 2.688238 3.416163 0.000000 6 H 3.406458 3.672497 3.684779 4.230785 1.087899 7 H 2.672889 2.432074 3.005841 3.672687 1.090816 8 H 2.699606 3.048793 2.457123 3.689614 1.089880 9 C 2.455054 2.677903 3.401479 2.677383 2.478301 10 H 2.623059 2.973596 3.618662 2.373353 3.406093 11 H 2.633332 2.385175 3.627696 2.985245 2.676217 12 C 2.470464 3.416470 2.689230 2.692237 2.470742 13 H 2.694509 3.686217 2.452309 3.040484 2.679022 14 H 2.677459 3.675647 3.014303 2.436339 3.412543 15 H 3.407962 4.232723 3.684143 3.675375 2.695560 16 N 1.507065 2.130521 2.122270 2.131010 1.512064 17 O 3.647918 3.939982 4.438098 3.933872 2.788498 18 H 4.379960 4.522740 5.257391 4.587552 3.597371 6 7 8 9 10 6 H 0.000000 7 H 1.787978 0.000000 8 H 1.793837 1.787365 0.000000 9 C 2.681153 2.705102 3.417290 0.000000 10 H 3.678670 3.679877 4.214149 1.098125 0.000000 11 H 3.011647 2.438334 3.665098 1.097385 1.797053 12 C 2.697644 3.412787 2.675193 2.476463 2.676527 13 H 3.035648 3.665711 2.419944 3.415670 3.660665 14 H 3.689940 4.232145 3.665650 2.696884 2.431498 15 H 2.464106 3.691897 3.024212 2.685928 3.025010 16 N 2.124177 2.128125 2.124521 1.518445 2.109878 17 O 2.411046 3.183569 3.762232 1.387786 2.085543 18 H 3.175823 3.794946 4.625538 1.948691 2.457858 11 12 13 14 15 11 H 0.000000 12 C 3.406506 0.000000 13 H 4.215659 1.089933 0.000000 14 H 3.677791 1.090719 1.788003 0.000000 15 H 3.680221 1.087912 1.793710 1.786705 0.000000 16 N 2.112092 1.513245 2.124759 2.129103 2.126904 17 O 2.086774 2.775507 3.755764 3.156058 2.402854 18 H 2.322306 3.707656 4.712583 3.964008 3.307281 16 17 18 16 N 0.000000 17 O 2.325137 0.000000 18 H 3.186876 0.967732 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): 4.5728443 2.7365818 2.7268483 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0325370951 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000909 -0.001913 0.010291 Rot= 1.000000 0.000426 0.000888 0.000150 Ang= 0.11 deg. B after Tr= -0.005629 0.009141 -0.053414 Rot= 0.999987 -0.001743 -0.004685 -0.000697 Ang= -0.58 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393229410 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000119777 0.000128938 0.000239235 2 1 -0.000049191 0.000181237 -0.000006372 3 1 -0.000076198 -0.000086176 0.000036385 4 1 0.000149178 0.000002546 0.000011876 5 6 -0.000080683 -0.000156979 0.000040292 6 1 0.000012510 -0.000100924 -0.000216230 7 1 0.000009693 0.000171637 -0.000036708 8 1 -0.000007167 -0.000018642 0.000089237 9 6 0.000050431 -0.000253139 0.001532258 10 1 0.000250267 -0.000002155 -0.000090851 11 1 -0.000206549 0.000146257 -0.000097446 12 6 -0.000129229 -0.000283465 0.000009795 13 1 -0.000038153 0.000055912 0.000143515 14 1 0.000162567 0.000059511 -0.000062874 15 1 -0.000022017 -0.000016989 -0.000099457 16 7 0.000360441 0.000474321 -0.001363434 17 8 -0.000760219 -0.000572669 0.000070392 18 1 0.000254543 0.000270777 -0.000199610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532258 RMS 0.000342054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320726 RMS 0.000192507 Search for a local minimum. Step number 24 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 5 6 7 8 9 10 12 13 14 11 15 16 17 18 19 21 20 23 22 24 ITU= 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00050 0.00217 0.00244 0.00338 0.00466 Eigenvalues --- 0.03042 0.04433 0.04869 0.05038 0.05659 Eigenvalues --- 0.05785 0.05855 0.05877 0.05902 0.05990 Eigenvalues --- 0.06406 0.09045 0.09742 0.13367 0.14216 Eigenvalues --- 0.14628 0.15096 0.15833 0.15978 0.15998 Eigenvalues --- 0.16001 0.16076 0.16198 0.16232 0.18276 Eigenvalues --- 0.20353 0.27264 0.27790 0.28490 0.29219 Eigenvalues --- 0.35645 0.36914 0.37155 0.37218 0.37228 Eigenvalues --- 0.37230 0.37231 0.37248 0.37269 0.37357 Eigenvalues --- 0.37521 0.42591 0.54968 RFO step: Lambda=-5.55931409D-04 EMin=-5.02692540D-04 I= 1 Eig= -5.03D-04 Dot1= 8.97D-05 I= 1 Stepn= 5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.97D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= 2.96D-06. Quartic linear search produced a step of -0.00852. Iteration 1 RMS(Cart)= 0.02779234 RMS(Int)= 0.01970507 Iteration 2 RMS(Cart)= 0.01729926 RMS(Int)= 0.00091635 Iteration 3 RMS(Cart)= 0.00089841 RMS(Int)= 0.00000255 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000234 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06138 -0.00019 -0.00001 -0.00042 -0.00043 2.06095 R2 2.05966 -0.00010 -0.00001 -0.00036 -0.00037 2.05929 R3 2.06108 -0.00015 -0.00001 -0.00070 -0.00070 2.06037 R4 2.84794 -0.00038 -0.00002 -0.00124 -0.00126 2.84668 R5 2.05583 -0.00022 -0.00001 -0.00019 -0.00019 2.05564 R6 2.06134 -0.00016 -0.00001 -0.00039 -0.00039 2.06095 R7 2.05957 -0.00008 -0.00001 -0.00055 -0.00056 2.05902 R8 2.85739 -0.00007 0.00000 -0.00175 -0.00175 2.85564 R9 2.07516 -0.00024 -0.00001 0.00097 0.00097 2.07612 R10 2.07376 -0.00020 0.00000 -0.00114 -0.00114 2.07262 R11 2.86944 0.00132 0.00003 0.00373 0.00376 2.87321 R12 2.62253 -0.00043 -0.00002 -0.00412 -0.00414 2.61839 R13 2.05967 -0.00010 -0.00001 -0.00054 -0.00055 2.05913 R14 2.06116 -0.00016 -0.00001 -0.00063 -0.00064 2.06052 R15 2.05585 -0.00010 -0.00001 0.00001 0.00000 2.05585 R16 2.85962 -0.00017 -0.00001 0.00128 0.00128 2.86090 R17 1.82875 -0.00035 -0.00001 -0.00154 -0.00155 1.82720 A1 1.91716 -0.00004 0.00000 -0.00032 -0.00032 1.91685 A2 1.92417 0.00001 0.00000 -0.00038 -0.00038 1.92379 A3 1.90483 -0.00002 0.00000 0.00059 0.00059 1.90542 A4 1.91720 -0.00003 0.00000 -0.00025 -0.00025 1.91695 A5 1.89447 0.00012 0.00000 -0.00014 -0.00014 1.89433 A6 1.90566 -0.00004 0.00000 0.00051 0.00051 1.90617 A7 1.92512 -0.00006 0.00000 0.00231 0.00232 1.92744 A8 1.93581 -0.00007 0.00000 -0.00052 -0.00052 1.93529 A9 1.89315 0.00012 0.00000 -0.00189 -0.00189 1.89126 A10 1.92153 -0.00005 0.00000 -0.00038 -0.00038 1.92115 A11 1.89560 0.00007 0.00000 -0.00019 -0.00019 1.89540 A12 1.89163 -0.00001 0.00000 0.00062 0.00062 1.89225 A13 1.91763 0.00000 -0.00003 -0.00362 -0.00365 1.91398 A14 1.85655 -0.00020 -0.00001 -0.00476 -0.00477 1.85178 A15 1.98177 -0.00015 0.00003 -0.00075 -0.00072 1.98105 A16 1.86018 -0.00015 -0.00002 0.00234 0.00231 1.86249 A17 1.98449 0.00005 0.00001 0.00570 0.00570 1.99019 A18 1.85325 0.00044 0.00001 0.00078 0.00078 1.85403 A19 1.92261 -0.00008 0.00000 0.00162 0.00162 1.92423 A20 1.93552 -0.00009 0.00000 -0.00034 -0.00035 1.93517 A21 1.89050 0.00013 0.00000 -0.00114 -0.00114 1.88937 A22 1.92319 -0.00002 0.00000 -0.00021 -0.00021 1.92297 A23 1.89562 0.00007 0.00000 -0.00071 -0.00071 1.89491 A24 1.89545 0.00000 0.00000 0.00075 0.00075 1.89620 A25 1.91653 -0.00009 0.00000 0.00212 0.00212 1.91865 A26 1.89325 0.00001 0.00000 0.00070 0.00069 1.89395 A27 1.91568 0.00002 0.00000 0.00017 0.00017 1.91584 A28 1.91510 0.00009 -0.00001 0.00148 0.00147 1.91656 A29 1.91131 0.00006 0.00000 0.00046 0.00046 1.91177 A30 1.91189 -0.00009 0.00000 -0.00495 -0.00494 1.90695 A31 1.92632 0.00037 0.00003 0.00306 0.00309 1.92941 D1 1.03939 0.00001 0.00000 -0.00004 -0.00004 1.03935 D2 -1.05340 -0.00004 0.00001 -0.00352 -0.00351 -1.05691 D3 3.14139 0.00005 0.00000 0.00197 0.00197 -3.13982 D4 -1.04976 0.00000 0.00000 0.00007 0.00008 -1.04968 D5 3.14064 -0.00006 0.00001 -0.00340 -0.00339 3.13724 D6 1.05225 0.00003 0.00000 0.00208 0.00209 1.05434 D7 -3.13943 -0.00001 0.00000 0.00016 0.00016 -3.13927 D8 1.05097 -0.00006 0.00001 -0.00332 -0.00331 1.04766 D9 -1.03742 0.00003 0.00000 0.00217 0.00217 -1.03525 D10 -3.10394 -0.00001 0.00003 0.00655 0.00658 -3.09736 D11 -1.02450 0.00000 0.00003 0.00960 0.00963 -1.01487 D12 1.07460 -0.00002 0.00003 0.00472 0.00476 1.07935 D13 -1.01134 0.00003 0.00004 0.00812 0.00816 -1.00318 D14 1.06810 0.00004 0.00003 0.01118 0.01121 1.07931 D15 -3.11599 0.00002 0.00004 0.00630 0.00633 -3.10965 D16 1.07607 0.00001 0.00004 0.00791 0.00795 1.08402 D17 -3.12767 0.00002 0.00003 0.01097 0.01100 -3.11667 D18 -1.02858 0.00000 0.00004 0.00609 0.00613 -1.02245 D19 -1.01530 0.00008 -0.00002 0.02273 0.02271 -0.99259 D20 -3.10898 0.00013 -0.00001 0.01885 0.01883 -3.09015 D21 1.07546 0.00006 -0.00002 0.02044 0.02042 1.09588 D22 1.03027 -0.00009 -0.00007 0.01737 0.01731 1.04758 D23 -1.06341 -0.00004 -0.00006 0.01349 0.01343 -1.04998 D24 3.12103 -0.00011 -0.00006 0.01509 0.01503 3.13605 D25 -3.13158 0.00012 -0.00005 0.02566 0.02561 -3.10597 D26 1.05792 0.00017 -0.00005 0.02178 0.02173 1.07965 D27 -1.04082 0.00010 -0.00005 0.02337 0.02332 -1.01750 D28 1.30748 0.00006 -0.00042 0.30487 0.30446 1.61193 D29 -0.90219 0.00014 -0.00041 0.30563 0.30523 -0.59696 D30 -2.94190 0.00002 -0.00040 0.29916 0.29875 -2.64315 D31 -1.06714 -0.00003 -0.00006 0.00764 0.00758 -1.05956 D32 1.03803 -0.00009 -0.00006 0.01065 0.01059 1.04862 D33 3.13909 0.00000 -0.00007 0.00969 0.00963 -3.13447 D34 1.02093 -0.00001 -0.00006 0.00852 0.00846 1.02939 D35 3.12610 -0.00007 -0.00007 0.01154 0.01147 3.13757 D36 -1.05603 0.00001 -0.00007 0.01057 0.01051 -1.04553 D37 3.11255 0.00001 -0.00006 0.00829 0.00823 3.12078 D38 -1.06546 -0.00005 -0.00006 0.01130 0.01124 -1.05423 D39 1.03559 0.00004 -0.00006 0.01034 0.01027 1.04586 Item Value Threshold Converged? Maximum Force 0.001321 0.000015 NO RMS Force 0.000193 0.000010 NO Maximum Displacement 0.332516 0.000060 NO RMS Displacement 0.043818 0.000040 NO Predicted change in Energy=-1.604158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175783 0.148128 0.045933 2 1 0 -2.812563 -0.879966 0.068575 3 1 0 -2.789406 0.657291 -0.836666 4 1 0 -4.265922 0.162563 0.033764 5 6 0 -1.173196 0.866191 1.302414 6 1 0 -0.847016 1.355593 2.217506 7 1 0 -0.829953 -0.168772 1.280954 8 1 0 -0.808039 1.399570 0.425282 9 6 0 -3.228436 0.166530 2.502045 10 1 0 -4.321436 0.159869 2.391087 11 1 0 -2.847892 -0.861599 2.469326 12 6 0 -3.182965 2.302892 1.254603 13 1 0 -2.789696 2.791426 0.363540 14 1 0 -4.272942 2.289879 1.227917 15 1 0 -2.835601 2.802954 2.156172 16 7 0 -2.683993 0.873657 1.271079 17 8 0 -2.788291 0.896583 3.594365 18 1 0 -2.693017 0.325047 4.368438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090605 0.000000 3 H 1.089731 1.784141 0.000000 4 H 1.090302 1.788947 1.783957 0.000000 5 C 2.470771 2.694243 2.689133 3.416067 0.000000 6 H 3.405416 3.671376 3.686254 4.228589 1.087797 7 H 2.669948 2.430309 3.001025 3.670306 1.090608 8 H 2.704852 3.056410 2.463596 3.693295 1.089584 9 C 2.456746 2.681396 3.403026 2.677462 2.480454 10 H 2.610059 2.958381 3.607344 2.357978 3.405218 11 H 2.645732 2.401082 3.638685 2.998613 2.674237 12 C 2.470616 3.416789 2.690036 2.691514 2.470944 13 H 2.690160 3.683294 2.448474 3.032971 2.683484 14 H 2.681033 3.677594 3.021378 2.439574 3.411870 15 H 3.408363 4.233497 3.682809 3.677240 2.691384 16 N 1.506397 2.130198 2.121442 2.130517 1.511140 17 O 3.647151 3.948153 4.437488 3.924291 2.804014 18 H 4.352978 4.467122 5.216588 4.614091 3.464563 6 7 8 9 10 6 H 0.000000 7 H 1.789164 0.000000 8 H 1.793187 1.786716 0.000000 9 C 2.676938 2.712234 3.419307 0.000000 10 H 3.678516 3.678430 4.212506 1.098637 0.000000 11 H 2.997141 2.442194 3.667697 1.096783 1.794673 12 C 2.698372 3.412694 2.672833 2.474312 2.679600 13 H 3.045129 3.666745 2.422404 3.414056 3.658178 14 H 3.686346 4.231070 3.666391 2.687565 2.427397 15 H 2.460303 3.690500 3.012719 2.687877 3.041182 16 N 2.121903 2.127022 2.123950 1.520436 2.108347 17 O 2.423836 3.212777 3.770608 1.385593 2.083545 18 H 3.016000 3.639701 4.500692 1.948134 2.566895 11 12 13 14 15 11 H 0.000000 12 C 3.406145 0.000000 13 H 4.216908 1.089642 0.000000 14 H 3.674735 1.090381 1.788495 0.000000 15 H 3.677930 1.087911 1.793256 1.786295 0.000000 16 N 2.115129 1.513921 2.124297 2.128921 2.128042 17 O 2.088173 2.758253 3.745486 3.121785 2.388492 18 H 2.244714 3.721275 4.704422 4.027357 3.324828 16 17 18 16 N 0.000000 17 O 2.325739 0.000000 18 H 3.145582 0.966912 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): 4.5705826 2.7391593 2.7323662 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.1329565282 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.003606 -0.011126 0.060644 Rot= 0.999985 0.002094 0.005057 0.000737 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393367431 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.000454934 0.000451531 0.000030585 2 1 0.000033162 -0.000026889 0.000028064 3 1 -0.000096559 -0.000124623 -0.000206110 4 1 -0.000091941 0.000030434 0.000027766 5 6 -0.000794216 -0.000130316 -0.000088973 6 1 0.000118061 0.000003162 -0.000186187 7 1 0.000191796 -0.000002800 -0.000080111 8 1 0.000202881 0.000071933 -0.000005323 9 6 0.000330569 -0.000239845 0.000886964 10 1 0.000747857 0.000617850 0.000606086 11 1 -0.000119758 0.000502107 0.000200536 12 6 0.000221677 -0.000732886 -0.000139356 13 1 -0.000055922 0.000241041 -0.000023530 14 1 -0.000045266 0.000156689 -0.000146359 15 1 -0.000021653 -0.000037327 -0.000080408 16 7 0.000319918 0.000411480 -0.002891744 17 8 -0.001817571 -0.001529483 0.001917002 18 1 0.000422031 0.000337942 0.000151098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891744 RMS 0.000650425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004235149 RMS 0.000679227 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 1 ITU= 1 1 1 1 0 Eigenvalues --- -0.01447 0.00097 0.00218 0.00245 0.00387 Eigenvalues --- 0.01159 0.04452 0.04683 0.05014 0.05638 Eigenvalues --- 0.05762 0.05827 0.05855 0.05890 0.05966 Eigenvalues --- 0.06112 0.07097 0.09907 0.12797 0.13914 Eigenvalues --- 0.14381 0.14764 0.15426 0.15871 0.15999 Eigenvalues --- 0.16002 0.16012 0.16126 0.16270 0.16551 Eigenvalues --- 0.18564 0.21300 0.26765 0.27909 0.28654 Eigenvalues --- 0.30846 0.36296 0.37044 0.37215 0.37228 Eigenvalues --- 0.37228 0.37230 0.37238 0.37276 0.37297 Eigenvalues --- 0.37394 0.37896 0.55197 Use linear search instead of GDIIS. RFO step: Lambda=-1.54067196D-02 EMin=-1.44737430D-02 I= 1 Eig= -1.45D-02 Dot1= -1.99D-03 I= 1 Stepn= -5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.99D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= 2.52D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09495767 RMS(Int)= 0.00483893 Iteration 2 RMS(Cart)= 0.00499290 RMS(Int)= 0.00162148 Iteration 3 RMS(Cart)= 0.00002589 RMS(Int)= 0.00162140 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00162140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 0.00004 0.00000 0.00475 0.00475 2.06569 R2 2.05929 0.00007 0.00000 0.00321 0.00321 2.06250 R3 2.06037 0.00009 0.00000 0.00639 0.00639 2.06676 R4 2.84668 -0.00016 0.00000 0.03309 0.03309 2.87977 R5 2.05564 -0.00012 0.00000 -0.00022 -0.00022 2.05542 R6 2.06095 0.00007 0.00000 0.00751 0.00751 2.06846 R7 2.05902 0.00011 0.00000 0.00057 0.00057 2.05958 R8 2.85564 -0.00029 0.00000 -0.03903 -0.03903 2.81661 R9 2.07612 -0.00081 0.00000 -0.03049 -0.03049 2.04563 R10 2.07262 -0.00052 0.00000 -0.01852 -0.01852 2.05410 R11 2.87321 0.00335 0.00000 0.13336 0.13336 3.00657 R12 2.61839 0.00056 0.00000 -0.04883 -0.04883 2.56956 R13 2.05913 0.00011 0.00000 0.00226 0.00226 2.06138 R14 2.06052 0.00005 0.00000 0.00640 0.00640 2.06692 R15 2.05585 -0.00009 0.00000 -0.00607 -0.00607 2.04978 R16 2.86090 -0.00038 0.00000 -0.03276 -0.03276 2.82813 R17 1.82720 -0.00004 0.00000 0.02365 0.02365 1.85085 A1 1.91685 -0.00011 0.00000 -0.04414 -0.04529 1.87156 A2 1.92379 0.00005 0.00000 -0.02778 -0.02789 1.89590 A3 1.90542 -0.00010 0.00000 0.02048 0.01979 1.92520 A4 1.91695 -0.00011 0.00000 -0.04940 -0.05057 1.86638 A5 1.89433 0.00040 0.00000 0.07937 0.07815 1.97248 A6 1.90617 -0.00012 0.00000 0.02396 0.02326 1.92942 A7 1.92744 -0.00012 0.00000 -0.05723 -0.05764 1.86980 A8 1.93529 -0.00022 0.00000 -0.04189 -0.04286 1.89242 A9 1.89126 0.00017 0.00000 0.01814 0.01739 1.90865 A10 1.92115 -0.00019 0.00000 -0.06199 -0.06519 1.85596 A11 1.89540 0.00021 0.00000 0.07145 0.06946 1.96486 A12 1.89225 0.00017 0.00000 0.07814 0.07585 1.96810 A13 1.91398 0.00055 0.00000 0.07294 0.06892 1.98290 A14 1.85178 -0.00080 0.00000 -0.00909 -0.00449 1.84729 A15 1.98105 -0.00169 0.00000 -0.13387 -0.13588 1.84517 A16 1.86249 -0.00101 0.00000 -0.03469 -0.03267 1.82982 A17 1.99019 -0.00111 0.00000 -0.07337 -0.07582 1.91437 A18 1.85403 0.00424 0.00000 0.19228 0.19423 2.04825 A19 1.92423 -0.00023 0.00000 -0.06851 -0.07112 1.85311 A20 1.93517 -0.00012 0.00000 -0.02745 -0.02829 1.90688 A21 1.88937 0.00029 0.00000 0.07686 0.07499 1.96436 A22 1.92297 -0.00004 0.00000 -0.04832 -0.04845 1.87453 A23 1.89491 0.00020 0.00000 0.06600 0.06450 1.95941 A24 1.89620 -0.00008 0.00000 0.00706 0.00654 1.90273 A25 1.91865 -0.00015 0.00000 0.01902 0.01949 1.93813 A26 1.89395 0.00007 0.00000 0.02163 0.02176 1.91571 A27 1.91584 -0.00008 0.00000 0.02492 0.02503 1.94087 A28 1.91656 0.00009 0.00000 -0.03246 -0.03298 1.88359 A29 1.91177 0.00003 0.00000 -0.02825 -0.02887 1.88290 A30 1.90695 0.00004 0.00000 -0.00452 -0.00574 1.90120 A31 1.92941 0.00087 0.00000 0.06537 0.06537 1.99478 D1 1.03935 0.00010 0.00000 0.00957 0.00982 1.04916 D2 -1.05691 0.00003 0.00000 0.02454 0.02480 -1.03211 D3 -3.13982 -0.00001 0.00000 0.00241 0.00272 -3.13710 D4 -1.04968 0.00005 0.00000 0.00404 0.00402 -1.04566 D5 3.13724 -0.00001 0.00000 0.01900 0.01900 -3.12694 D6 1.05434 -0.00006 0.00000 -0.00312 -0.00308 1.05126 D7 -3.13927 0.00002 0.00000 0.00273 0.00243 -3.13684 D8 1.04766 -0.00004 0.00000 0.01770 0.01741 1.06507 D9 -1.03525 -0.00009 0.00000 -0.00443 -0.00467 -1.03992 D10 -3.09736 -0.00011 0.00000 0.04361 0.04376 -3.05360 D11 -1.01487 -0.00006 0.00000 0.06187 0.06169 -0.95318 D12 1.07935 0.00007 0.00000 0.01874 0.01922 1.09857 D13 -1.00318 -0.00003 0.00000 0.02655 0.02584 -0.97734 D14 1.07931 0.00001 0.00000 0.04482 0.04377 1.12308 D15 -3.10965 0.00014 0.00000 0.00168 0.00131 -3.10835 D16 1.08402 -0.00004 0.00000 0.03812 0.03868 1.12271 D17 -3.11667 0.00000 0.00000 0.05638 0.05661 -3.06006 D18 -1.02245 0.00013 0.00000 0.01325 0.01415 -1.00831 D19 -0.99259 0.00000 0.00000 -0.10489 -0.10392 -1.09651 D20 -3.09015 0.00009 0.00000 -0.12193 -0.12080 3.07223 D21 1.09588 -0.00003 0.00000 -0.06455 -0.06356 1.03232 D22 1.04758 -0.00023 0.00000 -0.04209 -0.04286 1.00472 D23 -1.04998 -0.00014 0.00000 -0.05913 -0.05974 -1.10972 D24 3.13605 -0.00027 0.00000 -0.00175 -0.00250 3.13355 D25 -3.10597 0.00020 0.00000 -0.04337 -0.04375 3.13347 D26 1.07965 0.00029 0.00000 -0.06041 -0.06063 1.01902 D27 -1.01750 0.00017 0.00000 -0.00303 -0.00339 -1.02089 D28 1.61193 -0.00065 0.00000 0.09594 0.10468 1.71661 D29 -0.59696 0.00103 0.00000 0.17532 0.16921 -0.42775 D30 -2.64315 0.00013 0.00000 0.13356 0.13093 -2.51223 D31 -1.05956 0.00005 0.00000 -0.02251 -0.02288 -1.08244 D32 1.04862 -0.00016 0.00000 -0.00120 -0.00174 1.04688 D33 -3.13447 0.00000 0.00000 -0.06105 -0.06148 3.08723 D34 1.02939 0.00005 0.00000 -0.02283 -0.02211 1.00728 D35 3.13757 -0.00016 0.00000 -0.00152 -0.00097 3.13660 D36 -1.04553 0.00000 0.00000 -0.06136 -0.06071 -1.10624 D37 3.12078 0.00008 0.00000 -0.03855 -0.03866 3.08212 D38 -1.05423 -0.00014 0.00000 -0.01724 -0.01752 -1.07175 D39 1.04586 0.00002 0.00000 -0.07709 -0.07726 0.96860 Item Value Threshold Converged? Maximum Force 0.004235 0.000015 NO RMS Force 0.000679 0.000010 NO Maximum Displacement 0.396957 0.000060 NO RMS Displacement 0.094036 0.000040 NO Predicted change in Energy=-3.910850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184049 0.120763 0.012904 2 1 0 -2.834695 -0.914302 0.051596 3 1 0 -2.837539 0.543874 -0.931619 4 1 0 -4.277218 0.119467 -0.020581 5 6 0 -1.197626 0.906823 1.282358 6 1 0 -0.874259 1.385206 2.204111 7 1 0 -0.767060 -0.099474 1.273101 8 1 0 -0.750891 1.439189 0.442798 9 6 0 -3.217656 0.199495 2.559631 10 1 0 -4.297062 0.270895 2.519743 11 1 0 -2.846659 -0.820959 2.508992 12 6 0 -3.159579 2.312212 1.199819 13 1 0 -2.782674 2.860608 0.335452 14 1 0 -4.249995 2.385269 1.155227 15 1 0 -2.837898 2.810775 2.107854 16 7 0 -2.687102 0.892476 1.229372 17 8 0 -2.854831 0.760532 3.743913 18 1 0 -2.689354 0.114987 4.461665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093117 0.000000 3 H 1.091428 1.758691 0.000000 4 H 1.093683 1.776165 1.755787 0.000000 5 C 2.485011 2.740668 2.778982 3.435327 0.000000 6 H 3.425687 3.710036 3.794089 4.258108 1.087679 7 H 2.734673 2.535968 3.092179 3.747368 1.094580 8 H 2.800591 3.167679 2.654187 3.793596 1.089883 9 C 2.548165 2.770820 3.528726 2.790443 2.492441 10 H 2.746922 3.104023 3.757210 2.544911 3.397357 11 H 2.689075 2.459197 3.701439 3.054446 2.684990 12 C 2.492351 3.440110 2.788145 2.747112 2.414786 13 H 2.787811 3.785925 2.641162 3.142337 2.688175 14 H 2.751205 3.756094 3.121008 2.552866 3.393953 15 H 3.427069 4.254927 3.791733 3.720890 2.645179 16 N 1.523907 2.161801 2.194091 2.165271 1.490487 17 O 3.799752 4.054464 4.680581 4.074993 2.971024 18 H 4.476185 4.530923 5.412339 4.755193 3.600034 6 7 8 9 10 6 H 0.000000 7 H 1.755718 0.000000 8 H 1.766453 1.748470 0.000000 9 C 2.650248 2.783876 3.478900 0.000000 10 H 3.613433 3.761942 4.272463 1.082500 0.000000 11 H 2.974975 2.524421 3.710750 1.086981 1.815469 12 C 2.662825 3.397904 2.671522 2.513172 2.683848 13 H 3.051352 3.701888 2.481954 3.495384 3.710945 14 H 3.673674 4.280032 3.694096 2.795654 2.516882 15 H 2.428455 3.668070 3.001542 2.677145 2.958007 16 N 2.116435 2.161582 2.160209 1.591006 2.154854 17 O 2.585319 3.347135 3.972970 1.359753 1.954064 18 H 3.163001 3.729363 4.654292 1.975849 2.525885 11 12 13 14 15 11 H 0.000000 12 C 3.410075 0.000000 13 H 4.275781 1.090838 0.000000 14 H 3.752589 1.093769 1.746714 0.000000 15 H 3.653831 1.084699 1.773962 1.755725 0.000000 16 N 2.144468 1.496582 2.163740 2.162536 2.115264 17 O 2.006542 2.995496 4.004139 3.359694 2.623065 18 H 2.171099 3.960877 4.957094 4.303756 3.581866 16 17 18 16 N 0.000000 17 O 2.523580 0.000000 18 H 3.324487 0.979428 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): 4.5737502 2.5457754 2.5064833 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5125740876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.002697 0.023987 0.030383 Rot= 0.999984 -0.004933 0.002554 -0.001366 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.378862285 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0098 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 -0.006622492 -0.007541304 0.003294366 2 1 0.001217811 0.001838415 0.004682397 3 1 0.005602347 0.007953877 0.006005487 4 1 0.001305218 0.001861233 0.005481208 5 6 0.021674242 -0.004749216 0.001721648 6 1 -0.003047784 0.002300948 0.002188135 7 1 -0.008175388 -0.002171651 -0.000092470 8 1 -0.007128359 0.002984413 -0.002931167 9 6 -0.012902215 -0.021045787 -0.003218676 10 1 -0.009225108 -0.004778692 -0.016488581 11 1 -0.003701207 -0.006503509 -0.009859490 12 6 -0.012498774 0.013921576 -0.000237710 13 1 0.005838406 -0.005988933 -0.001357046 14 1 0.000238631 -0.008209849 0.000994098 15 1 0.003405167 -0.000073233 0.003604866 16 7 0.003103016 0.000832397 0.009334393 17 8 0.018870770 0.024447254 0.012328858 18 1 0.002045718 0.004922060 -0.015450316 ------------------------------------------------------------------- Cartesian Forces: Max 0.024447254 RMS 0.008710230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050587231 RMS 0.008806054 Search for a local minimum. Step number 26 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 17 19 21 23 24 26 25 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 0 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94444. Iteration 1 RMS(Cart)= 0.08708167 RMS(Int)= 0.00406962 Iteration 2 RMS(Cart)= 0.00474793 RMS(Int)= 0.00008562 Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00008445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06569 -0.00119 -0.00448 0.00000 -0.00448 2.06121 R2 2.06250 -0.00033 -0.00303 0.00000 -0.00303 2.05947 R3 2.06676 -0.00147 -0.00603 0.00000 -0.00603 2.06073 R4 2.87977 -0.01811 -0.03125 0.00000 -0.03125 2.84852 R5 2.05542 0.00196 0.00021 0.00000 0.00021 2.05563 R6 2.06846 -0.00122 -0.00709 0.00000 -0.00709 2.06137 R7 2.05958 0.00079 -0.00053 0.00000 -0.00053 2.05905 R8 2.81661 0.00334 0.03686 0.00000 0.03686 2.85347 R9 2.04563 0.00949 0.02880 0.00000 0.02880 2.07443 R10 2.05410 0.00530 0.01749 0.00000 0.01749 2.07159 R11 3.00657 -0.02440 -0.12595 0.00000 -0.12595 2.88062 R12 2.56956 0.01498 0.04612 0.00000 0.04612 2.61568 R13 2.06138 0.00008 -0.00213 0.00000 -0.00213 2.05925 R14 2.06692 -0.00083 -0.00605 0.00000 -0.00605 2.06088 R15 2.04978 0.00400 0.00573 0.00000 0.00573 2.05552 R16 2.82813 0.00056 0.03094 0.00000 0.03094 2.85907 R17 1.85085 -0.01422 -0.02234 0.00000 -0.02234 1.82851 A1 1.87156 0.00874 0.04278 0.00000 0.04284 1.91439 A2 1.89590 0.00445 0.02634 0.00000 0.02635 1.92225 A3 1.92520 -0.00312 -0.01869 0.00000 -0.01865 1.90655 A4 1.86638 0.00934 0.04776 0.00000 0.04783 1.91420 A5 1.97248 -0.01404 -0.07380 0.00000 -0.07374 1.89873 A6 1.92942 -0.00409 -0.02196 0.00000 -0.02193 1.90749 A7 1.86980 0.00618 0.05444 0.00000 0.05446 1.92426 A8 1.89242 0.00532 0.04048 0.00000 0.04054 1.93296 A9 1.90865 -0.00161 -0.01642 0.00000 -0.01638 1.89227 A10 1.85596 0.00932 0.06157 0.00000 0.06174 1.91770 A11 1.96486 -0.00900 -0.06560 0.00000 -0.06550 1.89936 A12 1.96810 -0.00881 -0.07163 0.00000 -0.07152 1.89658 A13 1.98290 -0.00536 -0.06509 0.00000 -0.06488 1.91802 A14 1.84729 0.00060 0.00424 0.00000 0.00398 1.85126 A15 1.84517 0.02596 0.12833 0.00000 0.12847 1.97364 A16 1.82982 0.00533 0.03086 0.00000 0.03074 1.86055 A17 1.91437 0.02144 0.07161 0.00000 0.07177 1.98614 A18 2.04825 -0.05059 -0.18343 0.00000 -0.18358 1.86467 A19 1.85311 0.00969 0.06717 0.00000 0.06731 1.92041 A20 1.90688 0.00439 0.02672 0.00000 0.02677 1.93365 A21 1.96436 -0.00923 -0.07082 0.00000 -0.07073 1.89363 A22 1.87453 0.00535 0.04576 0.00000 0.04577 1.92029 A23 1.95941 -0.00891 -0.06092 0.00000 -0.06085 1.89856 A24 1.90273 -0.00022 -0.00617 0.00000 -0.00615 1.89659 A25 1.93813 -0.00033 -0.01840 0.00000 -0.01843 1.91970 A26 1.91571 -0.00304 -0.02056 0.00000 -0.02056 1.89515 A27 1.94087 0.00046 -0.02364 0.00000 -0.02365 1.91723 A28 1.88359 0.00203 0.03114 0.00000 0.03117 1.91476 A29 1.88290 0.00135 0.02727 0.00000 0.02730 1.91020 A30 1.90120 -0.00036 0.00542 0.00000 0.00549 1.90669 A31 1.99478 -0.01022 -0.06174 0.00000 -0.06174 1.93304 D1 1.04916 -0.00101 -0.00927 0.00000 -0.00928 1.03988 D2 -1.03211 -0.00137 -0.02342 0.00000 -0.02344 -1.05555 D3 -3.13710 0.00079 -0.00257 0.00000 -0.00258 -3.13968 D4 -1.04566 -0.00054 -0.00379 0.00000 -0.00379 -1.04946 D5 -3.12694 -0.00090 -0.01795 0.00000 -0.01795 3.13830 D6 1.05126 0.00126 0.00291 0.00000 0.00291 1.05417 D7 -3.13684 -0.00012 -0.00229 0.00000 -0.00227 -3.13912 D8 1.06507 -0.00048 -0.01645 0.00000 -0.01643 1.04864 D9 -1.03992 0.00168 0.00441 0.00000 0.00443 -1.03549 D10 -3.05360 0.00090 -0.04133 0.00000 -0.04134 -3.09493 D11 -0.95318 -0.00174 -0.05826 0.00000 -0.05825 -1.01143 D12 1.09857 -0.00036 -0.01815 0.00000 -0.01818 1.08039 D13 -0.97734 0.00187 -0.02441 0.00000 -0.02437 -1.00170 D14 1.12308 -0.00076 -0.04134 0.00000 -0.04128 1.08180 D15 -3.10835 0.00062 -0.00123 0.00000 -0.00121 -3.10956 D16 1.12271 0.00107 -0.03653 0.00000 -0.03656 1.08614 D17 -3.06006 -0.00157 -0.05347 0.00000 -0.05348 -3.11354 D18 -1.00831 -0.00019 -0.01336 0.00000 -0.01341 -1.02171 D19 -1.09651 0.00262 0.09815 0.00000 0.09810 -0.99841 D20 3.07223 0.00357 0.11409 0.00000 0.11404 -3.09691 D21 1.03232 0.00105 0.06003 0.00000 0.05998 1.09231 D22 1.00472 -0.00064 0.04048 0.00000 0.04051 1.04523 D23 -1.10972 0.00032 0.05642 0.00000 0.05645 -1.05328 D24 3.13355 -0.00221 0.00236 0.00000 0.00239 3.13594 D25 3.13347 -0.00093 0.04132 0.00000 0.04134 -3.10839 D26 1.01902 0.00003 0.05726 0.00000 0.05727 1.07629 D27 -1.02089 -0.00250 0.00320 0.00000 0.00322 -1.01767 D28 1.71661 0.01381 -0.09886 0.00000 -0.09929 1.61732 D29 -0.42775 -0.00766 -0.15981 0.00000 -0.15952 -0.58727 D30 -2.51223 0.00375 -0.12365 0.00000 -0.12352 -2.63574 D31 -1.08244 -0.00163 0.02161 0.00000 0.02163 -1.06081 D32 1.04688 -0.00086 0.00165 0.00000 0.00167 1.04856 D33 3.08723 0.00210 0.05807 0.00000 0.05809 -3.13786 D34 1.00728 -0.00197 0.02088 0.00000 0.02084 1.02812 D35 3.13660 -0.00120 0.00091 0.00000 0.00088 3.13748 D36 -1.10624 0.00175 0.05734 0.00000 0.05730 -1.04893 D37 3.08212 -0.00097 0.03651 0.00000 0.03652 3.11864 D38 -1.07175 -0.00020 0.01654 0.00000 0.01656 -1.05519 D39 0.96860 0.00276 0.07297 0.00000 0.07298 1.04158 Item Value Threshold Converged? Maximum Force 0.050587 0.000015 NO RMS Force 0.008806 0.000010 NO Maximum Displacement 0.374465 0.000060 NO RMS Displacement 0.088729 0.000040 NO Predicted change in Energy=-6.585591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176235 0.146587 0.044063 2 1 0 -2.813785 -0.881907 0.067600 3 1 0 -2.792018 0.651064 -0.842278 4 1 0 -4.266558 0.160174 0.030616 5 6 0 -1.174570 0.868440 1.301357 6 1 0 -0.848520 1.357253 2.216803 7 1 0 -0.826348 -0.165104 1.280529 8 1 0 -0.804642 1.401701 0.426134 9 6 0 -3.228004 0.168242 2.505212 10 1 0 -4.320502 0.166048 2.398078 11 1 0 -2.847795 -0.859395 2.471410 12 6 0 -3.181696 2.303444 1.251479 13 1 0 -2.789356 2.795396 0.361806 14 1 0 -4.271883 2.295279 1.223753 15 1 0 -2.835781 2.803470 2.153409 16 7 0 -2.684197 0.874726 1.268758 17 8 0 -2.791890 0.889274 3.603305 18 1 0 -2.692367 0.313145 4.374301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090745 0.000000 3 H 1.089826 1.782793 0.000000 4 H 1.090490 1.788253 1.782465 0.000000 5 C 2.471543 2.696831 2.694172 3.417135 0.000000 6 H 3.406577 3.673579 3.692406 4.230295 1.087790 7 H 2.673568 2.436167 3.006043 3.674661 1.090828 8 H 2.710303 3.062689 2.474265 3.699011 1.089601 9 C 2.461788 2.686325 3.410115 2.683707 2.481156 10 H 2.617463 2.966401 3.615440 2.368084 3.404856 11 H 2.647997 2.404157 3.642132 3.001648 2.674719 12 C 2.471824 3.418097 2.695557 2.694631 2.467850 13 H 2.695705 3.689134 2.459265 3.039113 2.683924 14 H 2.684956 3.682017 3.026867 2.445869 3.411047 15 H 3.409439 4.234747 3.689025 3.679726 2.688858 16 N 1.507370 2.131979 2.125588 2.132474 1.509993 17 O 3.656160 3.954588 4.451960 3.933235 2.813382 18 H 4.360370 4.471081 5.228462 4.622670 3.472037 6 7 8 9 10 6 H 0.000000 7 H 1.787365 0.000000 8 H 1.791758 1.784752 0.000000 9 C 2.675608 2.716417 3.422963 0.000000 10 H 3.675119 3.683435 4.216240 1.097740 0.000000 11 H 2.995907 2.446730 3.670175 1.096239 1.796045 12 C 2.696450 3.412073 2.672962 2.476506 2.679558 13 H 3.045671 3.669062 2.426029 3.418851 3.661186 14 H 3.685846 4.234196 3.668302 2.693716 2.432083 15 H 2.458611 3.689468 3.012302 2.687384 3.036488 16 N 2.121635 2.129082 2.126135 1.524357 2.110706 17 O 2.432710 3.220304 3.782347 1.384157 2.076604 18 H 3.024026 3.644472 4.509599 1.949718 2.564746 11 12 13 14 15 11 H 0.000000 12 C 3.406358 0.000000 13 H 4.220349 1.089709 0.000000 14 H 3.679218 1.090570 1.786325 0.000000 15 H 3.676663 1.087732 1.792222 1.784631 0.000000 16 N 2.116675 1.512957 2.126639 2.130902 2.127355 17 O 2.083784 2.771807 3.760402 3.135203 2.401722 18 H 2.240536 3.735338 4.719226 4.043473 3.339857 16 17 18 16 N 0.000000 17 O 2.337074 0.000000 18 H 3.155920 0.967608 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): 4.5705490 2.7276249 2.7187665 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8498235453 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000142 0.001319 0.001865 Rot= 1.000000 -0.000270 0.000145 -0.000072 Ang= -0.04 deg. B after Tr= -0.002765 -0.022940 -0.028283 Rot= 0.999985 0.004665 -0.002410 0.001293 Ang= 0.62 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393421974 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000045355 0.000000493 0.000229592 2 1 0.000098365 0.000077631 0.000293783 3 1 0.000217569 0.000315367 0.000225335 4 1 -0.000008078 0.000120738 0.000341663 5 6 0.000414448 -0.000405882 0.000006744 6 1 -0.000067820 0.000133873 -0.000039224 7 1 -0.000294812 -0.000082534 -0.000070580 8 1 -0.000239701 0.000227086 -0.000135098 9 6 -0.000267511 -0.001149687 0.000634038 10 1 0.000303072 0.000209608 -0.000271546 11 1 -0.000341153 0.000112602 -0.000304825 12 6 -0.000487535 0.000011311 -0.000112778 13 1 0.000271415 -0.000122782 -0.000067750 14 1 0.000010947 -0.000308044 -0.000083482 15 1 0.000189026 -0.000053288 0.000158249 16 7 0.000367029 0.000389010 -0.001744508 17 8 -0.000653071 0.000031365 0.001754062 18 1 0.000442455 0.000493133 -0.000813676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754062 RMS 0.000466334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249165 RMS 0.000312093 Search for a local minimum. Step number 27 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 17 19 21 23 24 26 25 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 0 0 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00080 0.00202 0.00243 0.00308 0.00475 Eigenvalues --- 0.03868 0.04435 0.04892 0.05482 0.05658 Eigenvalues --- 0.05761 0.05817 0.05852 0.05877 0.05965 Eigenvalues --- 0.06113 0.09859 0.12045 0.13277 0.13869 Eigenvalues --- 0.14690 0.15168 0.15773 0.15939 0.15994 Eigenvalues --- 0.16001 0.16025 0.16209 0.16383 0.18112 Eigenvalues --- 0.20842 0.25003 0.27452 0.28607 0.30260 Eigenvalues --- 0.33661 0.35499 0.37120 0.37215 0.37228 Eigenvalues --- 0.37230 0.37232 0.37239 0.37260 0.37308 Eigenvalues --- 0.37390 0.38266 0.55557 RFO step: Lambda=-1.17885554D-03 EMin=-7.99364689D-04 Quartic linear search produced a step of -0.00724. Iteration 1 RMS(Cart)= 0.02850025 RMS(Int)= 0.04868809 Iteration 2 RMS(Cart)= 0.03275925 RMS(Int)= 0.01191635 Iteration 3 RMS(Cart)= 0.01069154 RMS(Int)= 0.00035572 Iteration 4 RMS(Cart)= 0.00033544 RMS(Int)= 0.00005345 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06121 -0.00003 0.00000 0.00148 0.00148 2.06269 R2 2.05947 0.00004 0.00000 0.00176 0.00176 2.06123 R3 2.06073 0.00001 0.00000 0.00171 0.00171 2.06244 R4 2.84852 -0.00125 -0.00001 -0.01158 -0.01159 2.83693 R5 2.05563 0.00000 0.00000 0.00139 0.00139 2.05702 R6 2.06137 -0.00001 0.00000 0.00132 0.00132 2.06269 R7 2.05905 0.00014 0.00000 0.00316 0.00316 2.06220 R8 2.85347 -0.00019 0.00002 -0.01151 -0.01149 2.84198 R9 2.07443 -0.00028 0.00001 -0.00695 -0.00693 2.06750 R10 2.07159 -0.00021 0.00001 -0.00763 -0.00763 2.06396 R11 2.88062 0.00113 -0.00005 0.02929 0.02924 2.90985 R12 2.61568 0.00096 0.00002 0.00941 0.00943 2.62510 R13 2.05925 0.00010 0.00000 0.00311 0.00311 2.06236 R14 2.06088 -0.00001 0.00000 0.00093 0.00092 2.06180 R15 2.05552 0.00017 0.00000 0.00235 0.00235 2.05787 R16 2.85907 -0.00044 0.00001 -0.00893 -0.00891 2.85016 R17 1.82851 -0.00090 -0.00001 -0.00318 -0.00319 1.82532 A1 1.91439 0.00040 0.00002 0.00777 0.00777 1.92216 A2 1.92225 0.00031 0.00001 0.00542 0.00538 1.92763 A3 1.90655 -0.00029 -0.00001 -0.00729 -0.00733 1.89923 A4 1.91420 0.00043 0.00002 0.00725 0.00725 1.92146 A5 1.89873 -0.00050 -0.00003 -0.00480 -0.00485 1.89389 A6 1.90749 -0.00037 -0.00001 -0.00860 -0.00865 1.89885 A7 1.92426 0.00025 0.00002 0.00806 0.00808 1.93234 A8 1.93296 0.00012 0.00002 -0.00421 -0.00421 1.92875 A9 1.89227 0.00003 -0.00001 -0.00055 -0.00057 1.89170 A10 1.91770 0.00033 0.00002 0.00216 0.00218 1.91988 A11 1.89936 -0.00035 -0.00003 -0.00121 -0.00124 1.89811 A12 1.89658 -0.00041 -0.00003 -0.00442 -0.00447 1.89211 A13 1.91802 0.00008 -0.00003 0.01257 0.01249 1.93052 A14 1.85126 -0.00039 0.00000 -0.01883 -0.01869 1.83258 A15 1.97364 -0.00016 0.00005 -0.02706 -0.02680 1.94685 A16 1.86055 -0.00040 0.00001 -0.00622 -0.00644 1.85412 A17 1.98614 0.00019 0.00003 0.00790 0.00779 1.99393 A18 1.86467 0.00064 -0.00008 0.03132 0.03122 1.89589 A19 1.92041 0.00030 0.00003 0.00413 0.00416 1.92457 A20 1.93365 0.00016 0.00001 -0.00087 -0.00087 1.93278 A21 1.89363 -0.00029 -0.00003 -0.00263 -0.00267 1.89095 A22 1.92029 0.00029 0.00002 0.00597 0.00598 1.92628 A23 1.89856 -0.00035 -0.00003 -0.00282 -0.00285 1.89571 A24 1.89659 -0.00015 0.00000 -0.00406 -0.00407 1.89252 A25 1.91970 -0.00014 -0.00001 -0.00244 -0.00243 1.91727 A26 1.89515 -0.00010 -0.00001 -0.00371 -0.00373 1.89142 A27 1.91723 -0.00001 -0.00001 -0.00339 -0.00342 1.91381 A28 1.91476 0.00020 0.00001 0.00849 0.00851 1.92326 A29 1.91020 0.00009 0.00001 0.00575 0.00577 1.91596 A30 1.90669 -0.00004 0.00000 -0.00477 -0.00482 1.90188 A31 1.93304 0.00014 -0.00003 0.00166 0.00163 1.93467 D1 1.03988 0.00003 0.00000 -0.00901 -0.00902 1.03086 D2 -1.05555 -0.00006 -0.00001 -0.01563 -0.01565 -1.07120 D3 -3.13968 0.00005 0.00000 -0.00559 -0.00559 3.13791 D4 -1.04946 0.00002 0.00000 -0.01126 -0.01126 -1.06072 D5 3.13830 -0.00008 -0.00001 -0.01788 -0.01789 3.12041 D6 1.05417 0.00003 0.00000 -0.00784 -0.00783 1.04633 D7 -3.13912 0.00001 0.00000 -0.01211 -0.01210 3.13197 D8 1.04864 -0.00009 -0.00001 -0.01873 -0.01873 1.02991 D9 -1.03549 0.00003 0.00000 -0.00869 -0.00867 -1.04417 D10 -3.09493 -0.00004 -0.00002 -0.00129 -0.00131 -3.09624 D11 -1.01143 -0.00012 -0.00002 -0.00210 -0.00214 -1.01357 D12 1.08039 0.00000 -0.00001 0.00079 0.00080 1.08120 D13 -1.00170 0.00008 -0.00001 0.00739 0.00738 -0.99432 D14 1.08180 -0.00001 -0.00002 0.00659 0.00655 1.08835 D15 -3.10956 0.00012 0.00000 0.00947 0.00949 -3.10007 D16 1.08614 0.00004 -0.00002 0.00671 0.00669 1.09283 D17 -3.11354 -0.00005 -0.00002 0.00590 0.00586 -3.10769 D18 -1.02171 0.00008 -0.00001 0.00879 0.00880 -1.01292 D19 -0.99841 0.00010 0.00004 0.02349 0.02347 -0.97494 D20 -3.09691 0.00021 0.00005 0.02366 0.02364 -3.07327 D21 1.09231 0.00000 0.00003 0.01438 0.01435 1.10666 D22 1.04523 -0.00020 0.00002 0.02587 0.02588 1.07111 D23 -1.05328 -0.00008 0.00002 0.02604 0.02606 -1.02722 D24 3.13594 -0.00029 0.00000 0.01675 0.01677 -3.13047 D25 -3.10839 0.00015 0.00002 0.04873 0.04880 -3.05958 D26 1.07629 0.00027 0.00002 0.04890 0.04898 1.12528 D27 -1.01767 0.00006 0.00000 0.03961 0.03969 -0.97798 D28 1.61732 0.00041 -0.00004 0.46519 0.46521 2.08253 D29 -0.58727 0.00028 -0.00007 0.46430 0.46438 -0.12288 D30 -2.63574 0.00024 -0.00005 0.44701 0.44674 -2.18901 D31 -1.06081 -0.00007 0.00001 -0.03762 -0.03761 -1.09841 D32 1.04856 -0.00019 0.00000 -0.03913 -0.03913 1.00943 D33 -3.13786 0.00009 0.00002 -0.02817 -0.02815 3.11717 D34 1.02812 -0.00007 0.00001 -0.03582 -0.03580 0.99232 D35 3.13748 -0.00019 0.00000 -0.03733 -0.03732 3.10016 D36 -1.04893 0.00008 0.00002 -0.02636 -0.02635 -1.07528 D37 3.11864 0.00000 0.00002 -0.03264 -0.03262 3.08602 D38 -1.05519 -0.00013 0.00001 -0.03415 -0.03414 -1.08933 D39 1.04158 0.00015 0.00003 -0.02318 -0.02317 1.01841 Item Value Threshold Converged? Maximum Force 0.001249 0.000015 NO RMS Force 0.000312 0.000010 NO Maximum Displacement 0.443068 0.000060 NO RMS Displacement 0.061910 0.000040 NO Predicted change in Energy=-8.256920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171263 0.151903 0.047379 2 1 0 -2.803188 -0.875253 0.077465 3 1 0 -2.782182 0.664478 -0.833320 4 1 0 -4.262528 0.165696 0.037635 5 6 0 -1.186129 0.858593 1.315712 6 1 0 -0.864260 1.347273 2.233581 7 1 0 -0.845632 -0.178158 1.290404 8 1 0 -0.809795 1.396450 0.443958 9 6 0 -3.265355 0.167087 2.511674 10 1 0 -4.348679 0.164775 2.358716 11 1 0 -2.872101 -0.851670 2.491866 12 6 0 -3.183540 2.299793 1.246521 13 1 0 -2.749629 2.798682 0.378258 14 1 0 -4.271991 2.289612 1.171827 15 1 0 -2.871442 2.788736 2.168148 16 7 0 -2.689301 0.875050 1.271504 17 8 0 -2.911229 0.893345 3.641660 18 1 0 -2.457905 0.331444 4.283348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091528 0.000000 3 H 1.090755 1.789062 0.000000 4 H 1.091396 1.792996 1.788511 0.000000 5 C 2.459438 2.674763 2.683916 3.402620 0.000000 6 H 3.395681 3.653477 3.681102 4.215036 1.088527 7 H 2.657557 2.406073 2.995073 3.655522 1.091527 8 H 2.698649 3.044432 2.461205 3.687983 1.091271 9 C 2.466137 2.688019 3.416114 2.667438 2.496334 10 H 2.593984 2.945218 3.590642 2.322680 3.401612 11 H 2.659356 2.415500 3.655633 2.998596 2.674105 12 C 2.459984 3.404743 2.676019 2.679550 2.464041 13 H 2.700499 3.686616 2.454344 3.055732 2.662198 14 H 2.654390 3.656690 2.980135 2.407800 3.404565 15 H 3.397123 4.219056 3.678212 3.654388 2.700441 16 N 1.501237 2.121853 2.117369 2.121476 1.503912 17 O 3.679159 3.980339 4.482687 3.917204 2.896068 18 H 4.299366 4.389167 5.137738 4.616299 3.271416 6 7 8 9 10 6 H 0.000000 7 H 1.793563 0.000000 8 H 1.791126 1.788056 0.000000 9 C 2.689876 2.732353 3.437522 0.000000 10 H 3.681730 3.678347 4.207972 1.094071 0.000000 11 H 2.988894 2.450246 3.674381 1.092203 1.797547 12 C 2.694558 3.407048 2.663607 2.481076 2.674477 13 H 3.017189 3.649492 2.394479 3.426766 3.662873 14 H 3.691606 4.224202 3.648881 2.704370 2.435060 15 H 2.472019 3.698216 3.026827 2.673242 3.017237 16 N 2.116450 2.123374 2.118781 1.539828 2.107144 17 O 2.525633 3.308053 3.859331 1.389146 2.059860 18 H 2.788038 3.437562 4.311777 1.953923 2.703148 11 12 13 14 15 11 H 0.000000 12 C 3.402881 0.000000 13 H 4.219882 1.091352 0.000000 14 H 3.683728 1.091058 1.790667 0.000000 15 H 3.654771 1.088976 1.794057 1.789782 0.000000 16 N 2.122324 1.508240 2.121765 2.125048 2.121165 17 O 2.090128 2.790868 3.782356 3.146635 2.401110 18 H 2.186486 3.690970 4.628400 4.099621 3.268542 16 17 18 16 N 0.000000 17 O 2.380594 0.000000 18 H 3.069243 0.965918 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): 4.5778707 2.6969940 2.6941516 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3812780281 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.006519 -0.013818 0.099374 Rot= 0.999966 0.000419 0.008176 0.001036 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393987648 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.000322008 -0.000889275 -0.000085821 2 1 -0.000711802 0.000240155 -0.001100625 3 1 -0.000602214 -0.000944975 -0.000074024 4 1 0.000671588 -0.000568884 -0.001080264 5 6 0.000361036 0.000390165 0.000054442 6 1 0.000421240 0.000046387 -0.000014075 7 1 0.000347317 0.000572489 0.000149318 8 1 0.000502159 -0.000548726 0.001055204 9 6 0.002524792 0.005528458 0.004236885 10 1 -0.000396983 -0.000213939 0.000864381 11 1 -0.000471894 -0.001249045 0.000314316 12 6 0.000729714 0.001323473 0.000226942 13 1 -0.000790096 -0.000103759 0.000696155 14 1 0.000423826 0.000556968 0.000186562 15 1 -0.000567941 0.000148480 -0.000483781 16 7 -0.000576400 -0.000324856 0.000182107 17 8 -0.002677148 -0.004035481 -0.005094480 18 1 0.001134815 0.000072365 -0.000033242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528458 RMS 0.001502679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006635503 RMS 0.001003420 Search for a local minimum. Step number 28 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 27 28 DE= -5.66D-04 DEPred=-8.26D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 3.5676D-01 2.4317D+00 Trust test= 6.85D-01 RLast= 8.11D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 0 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00213 0.00244 0.00344 0.00611 Eigenvalues --- 0.04443 0.04861 0.05128 0.05641 0.05805 Eigenvalues --- 0.05859 0.05874 0.05885 0.05945 0.06102 Eigenvalues --- 0.06332 0.10026 0.13394 0.13498 0.14699 Eigenvalues --- 0.15161 0.15480 0.15948 0.15981 0.16001 Eigenvalues --- 0.16025 0.16207 0.16254 0.17806 0.18568 Eigenvalues --- 0.21645 0.26674 0.27992 0.28654 0.33608 Eigenvalues --- 0.35236 0.37059 0.37179 0.37228 0.37230 Eigenvalues --- 0.37230 0.37240 0.37259 0.37297 0.37389 Eigenvalues --- 0.38125 0.54346 0.89185 RFO step: Lambda=-4.98503417D-04 EMin= 3.37622597D-05 Quartic linear search produced a step of 0.51130. Iteration 1 RMS(Cart)= 0.02524912 RMS(Int)= 0.06658230 Iteration 2 RMS(Cart)= 0.03297706 RMS(Int)= 0.02958669 Iteration 3 RMS(Cart)= 0.02659330 RMS(Int)= 0.00209878 Iteration 4 RMS(Cart)= 0.00202556 RMS(Int)= 0.00010960 Iteration 5 RMS(Cart)= 0.00000861 RMS(Int)= 0.00010948 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 -0.00049 0.00076 -0.00011 0.00065 2.06334 R2 2.06123 -0.00060 0.00090 0.00018 0.00108 2.06231 R3 2.06244 -0.00067 0.00088 -0.00010 0.00077 2.06321 R4 2.83693 0.00326 -0.00593 -0.00429 -0.01021 2.82671 R5 2.05702 0.00013 0.00071 0.00070 0.00141 2.05843 R6 2.06269 -0.00044 0.00067 -0.00003 0.00064 2.06333 R7 2.06220 -0.00094 0.00161 0.00039 0.00200 2.06421 R8 2.84198 0.00166 -0.00588 -0.00346 -0.00933 2.83265 R9 2.06750 0.00027 -0.00355 -0.00282 -0.00637 2.06113 R10 2.06396 0.00099 -0.00390 -0.00273 -0.00663 2.05734 R11 2.90985 0.00014 0.01495 0.02242 0.03737 2.94722 R12 2.62510 -0.00664 0.00482 -0.00768 -0.00286 2.62225 R13 2.06236 -0.00092 0.00159 0.00025 0.00184 2.06419 R14 2.06180 -0.00044 0.00047 -0.00028 0.00019 2.06199 R15 2.05787 -0.00051 0.00120 0.00110 0.00230 2.06017 R16 2.85016 0.00188 -0.00456 -0.00209 -0.00665 2.84351 R17 1.82532 0.00047 -0.00163 -0.00325 -0.00489 1.82043 A1 1.92216 -0.00114 0.00397 0.00053 0.00449 1.92665 A2 1.92763 -0.00125 0.00275 -0.00047 0.00225 1.92988 A3 1.89923 0.00138 -0.00375 0.00073 -0.00304 1.89619 A4 1.92146 -0.00112 0.00371 0.00058 0.00426 1.92572 A5 1.89389 0.00086 -0.00248 -0.00088 -0.00337 1.89051 A6 1.89885 0.00137 -0.00442 -0.00051 -0.00496 1.89389 A7 1.93234 -0.00049 0.00413 0.00393 0.00805 1.94039 A8 1.92875 -0.00070 -0.00215 -0.00490 -0.00707 1.92168 A9 1.89170 0.00024 -0.00029 0.00015 -0.00016 1.89154 A10 1.91988 -0.00066 0.00111 -0.00013 0.00098 1.92086 A11 1.89811 0.00051 -0.00064 0.00025 -0.00039 1.89772 A12 1.89211 0.00116 -0.00228 0.00073 -0.00157 1.89054 A13 1.93052 -0.00053 0.00639 0.00040 0.00668 1.93720 A14 1.83258 0.00130 -0.00955 -0.00998 -0.01928 1.81330 A15 1.94685 -0.00034 -0.01370 -0.01553 -0.02883 1.91801 A16 1.85412 0.00030 -0.00329 -0.00408 -0.00789 1.84623 A17 1.99393 -0.00022 0.00398 0.00899 0.01265 2.00658 A18 1.89589 -0.00034 0.01596 0.01982 0.03569 1.93159 A19 1.92457 -0.00055 0.00212 0.00126 0.00338 1.92795 A20 1.93278 -0.00037 -0.00045 -0.00129 -0.00175 1.93102 A21 1.89095 0.00051 -0.00137 0.00030 -0.00107 1.88988 A22 1.92628 -0.00066 0.00306 0.00144 0.00450 1.93077 A23 1.89571 0.00055 -0.00146 -0.00082 -0.00228 1.89343 A24 1.89252 0.00058 -0.00208 -0.00095 -0.00304 1.88948 A25 1.91727 0.00051 -0.00124 0.00250 0.00126 1.91853 A26 1.89142 0.00008 -0.00191 -0.00116 -0.00309 1.88832 A27 1.91381 0.00020 -0.00175 0.00235 0.00055 1.91436 A28 1.92326 -0.00069 0.00435 0.00062 0.00498 1.92825 A29 1.91596 -0.00026 0.00295 0.00224 0.00520 1.92117 A30 1.90188 0.00017 -0.00246 -0.00664 -0.00914 1.89274 A31 1.93467 0.00026 0.00083 0.00716 0.00799 1.94267 D1 1.03086 -0.00025 -0.00461 -0.00188 -0.00650 1.02436 D2 -1.07120 0.00024 -0.00800 -0.00341 -0.01142 -1.08262 D3 3.13791 -0.00012 -0.00286 0.00395 0.00109 3.13900 D4 -1.06072 -0.00018 -0.00576 -0.00243 -0.00818 -1.06890 D5 3.12041 0.00032 -0.00915 -0.00396 -0.01311 3.10730 D6 1.04633 -0.00005 -0.00400 0.00340 -0.00060 1.04574 D7 3.13197 -0.00013 -0.00619 -0.00231 -0.00849 3.12347 D8 1.02991 0.00037 -0.00958 -0.00384 -0.01342 1.01649 D9 -1.04417 0.00000 -0.00443 0.00351 -0.00091 -1.04507 D10 -3.09624 0.00016 -0.00067 0.00037 -0.00029 -3.09653 D11 -1.01357 0.00015 -0.00109 0.00089 -0.00022 -1.01379 D12 1.08120 -0.00025 0.00041 -0.00552 -0.00509 1.07611 D13 -0.99432 0.00001 0.00377 0.00535 0.00912 -0.98520 D14 1.08835 0.00000 0.00335 0.00586 0.00919 1.09755 D15 -3.10007 -0.00039 0.00485 -0.00055 0.00432 -3.09575 D16 1.09283 0.00019 0.00342 0.00576 0.00917 1.10200 D17 -3.10769 0.00017 0.00299 0.00627 0.00924 -3.09844 D18 -1.01292 -0.00022 0.00450 -0.00014 0.00437 -1.00855 D19 -0.97494 -0.00030 0.01200 -0.00996 0.00190 -0.97305 D20 -3.07327 -0.00055 0.01209 -0.01266 -0.00070 -3.07397 D21 1.10666 0.00009 0.00734 -0.01162 -0.00438 1.10227 D22 1.07111 -0.00016 0.01323 -0.01599 -0.00276 1.06835 D23 -1.02722 -0.00041 0.01332 -0.01869 -0.00536 -1.03258 D24 -3.13047 0.00023 0.00857 -0.01765 -0.00905 -3.13952 D25 -3.05958 -0.00043 0.02495 0.00367 0.02872 -3.03086 D26 1.12528 -0.00068 0.02504 0.00097 0.02612 1.15140 D27 -0.97798 -0.00004 0.02029 0.00201 0.02244 -0.95554 D28 2.08253 -0.00021 0.23786 0.32381 0.56179 2.64432 D29 -0.12288 0.00099 0.23744 0.32909 0.56686 0.44398 D30 -2.18901 0.00097 0.22842 0.31485 0.54282 -1.64618 D31 -1.09841 0.00003 -0.01923 -0.00956 -0.02879 -1.12720 D32 1.00943 0.00062 -0.02001 -0.00359 -0.02358 0.98585 D33 3.11717 -0.00029 -0.01440 -0.00559 -0.02000 3.09717 D34 0.99232 -0.00002 -0.01831 -0.00835 -0.02665 0.96567 D35 3.10016 0.00057 -0.01908 -0.00237 -0.02145 3.07871 D36 -1.07528 -0.00034 -0.01347 -0.00438 -0.01787 -1.09315 D37 3.08602 -0.00016 -0.01668 -0.00764 -0.02432 3.06170 D38 -1.08933 0.00043 -0.01746 -0.00167 -0.01912 -1.10844 D39 1.01841 -0.00047 -0.01185 -0.00367 -0.01553 1.00288 Item Value Threshold Converged? Maximum Force 0.006636 0.000015 NO RMS Force 0.001003 0.000010 NO Maximum Displacement 0.443699 0.000060 NO RMS Displacement 0.078330 0.000040 NO Predicted change in Energy=-7.090063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164448 0.156676 0.046422 2 1 0 -2.796022 -0.870786 0.074047 3 1 0 -2.767144 0.679755 -0.825089 4 1 0 -4.256058 0.172627 0.033474 5 6 0 -1.196196 0.841509 1.338536 6 1 0 -0.882998 1.323407 2.263845 7 1 0 -0.861147 -0.197025 1.301676 8 1 0 -0.807288 1.391364 0.478538 9 6 0 -3.303915 0.146981 2.517672 10 1 0 -4.378068 0.165169 2.329265 11 1 0 -2.919917 -0.871314 2.488040 12 6 0 -3.186061 2.288504 1.260050 13 1 0 -2.721399 2.802644 0.415704 14 1 0 -4.271548 2.277480 1.149488 15 1 0 -2.900649 2.759370 2.200978 16 7 0 -2.693649 0.866720 1.275935 17 8 0 -3.016528 0.847767 3.680355 18 1 0 -2.223110 0.506986 4.107397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091870 0.000000 3 H 1.091326 1.792612 0.000000 4 H 1.091804 1.795011 1.791975 0.000000 5 C 2.452054 2.662767 2.678678 3.393132 0.000000 6 H 3.388693 3.642713 3.675026 4.204330 1.089273 7 H 2.646878 2.388465 2.987424 3.642856 1.091866 8 H 2.695808 3.039078 2.459038 3.684755 1.092331 9 C 2.475202 2.695386 3.427248 2.660541 2.513008 10 H 2.585405 2.943141 3.579082 2.299043 3.400484 11 H 2.660463 2.417170 3.661418 2.983284 2.688185 12 C 2.453171 3.397035 2.666715 2.669517 2.461608 13 H 2.708101 3.690039 2.459333 3.068920 2.650267 14 H 2.634432 3.639413 2.952103 2.382464 3.399344 15 H 3.389059 4.208660 3.674195 3.636819 2.706873 16 N 1.495833 2.115169 2.110607 2.113433 1.498973 17 O 3.702021 4.000938 4.515468 3.910498 2.966102 18 H 4.183343 4.300511 4.965405 4.565252 2.972045 6 7 8 9 10 6 H 0.000000 7 H 1.799434 0.000000 8 H 1.788204 1.789816 0.000000 9 C 2.703562 2.750291 3.455388 0.000000 10 H 3.682569 3.681828 4.204666 1.090703 0.000000 11 H 3.002683 2.469951 3.690666 1.088696 1.796027 12 C 2.691303 3.403646 2.659733 2.486287 2.659446 13 H 2.997246 3.639162 2.378966 3.436589 3.655482 14 H 3.692468 4.216298 3.638196 2.710584 2.421792 15 H 2.477268 3.702511 3.036511 2.662235 2.988161 16 N 2.112578 2.119028 2.114107 1.559603 2.106881 17 O 2.604742 3.375703 3.927833 1.387633 2.035971 18 H 2.420977 3.197287 3.994408 1.955753 2.814683 11 12 13 14 15 11 H 0.000000 12 C 3.400477 0.000000 13 H 4.222790 1.092324 0.000000 14 H 3.678795 1.091159 1.793655 0.000000 15 H 3.642066 1.090193 1.794772 1.793659 0.000000 16 N 2.131000 1.504722 2.118624 2.120376 2.116762 17 O 2.094323 2.821762 3.816621 3.166140 2.419961 18 H 2.237760 3.494062 4.375721 4.009984 3.027660 16 17 18 16 N 0.000000 17 O 2.426077 0.000000 18 H 2.892749 0.963332 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): 4.5770930 2.6781529 2.6644654 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0031884386 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.74D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.008255 -0.007617 0.085620 Rot= 0.999966 -0.003371 0.007537 0.000660 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393734184 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000255512 -0.001541131 -0.000797112 2 1 -0.001116748 0.000242198 -0.001864005 3 1 -0.001117198 -0.001760645 -0.000483828 4 1 0.000969658 -0.000892137 -0.001970152 5 6 -0.000107519 0.000629583 -0.000493700 6 1 0.001439625 0.000122414 -0.000461187 7 1 0.000953716 0.000958962 0.000607553 8 1 0.001054365 -0.001026124 0.001766104 9 6 0.004674647 0.010771975 0.005391393 10 1 -0.000898777 -0.000504917 0.003493761 11 1 0.000977155 -0.003264422 0.000864371 12 6 0.002377945 0.002390464 0.000058578 13 1 -0.001603565 -0.000024561 0.000915169 14 1 0.000640082 0.001294737 0.000467158 15 1 -0.001531426 0.000151933 -0.001164732 16 7 -0.002904375 -0.000147091 0.003168913 17 8 -0.005919591 -0.004251185 -0.011970042 18 1 0.002367519 -0.003150054 0.002471758 ------------------------------------------------------------------- Cartesian Forces: Max 0.011970042 RMS 0.002976500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012431496 RMS 0.002031697 Search for a local minimum. Step number 29 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 29 28 DE= 2.53D-04 DEPred=-7.09D-04 R=-3.57D-01 Trust test=-3.57D-01 RLast= 9.72D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 0 ITU= 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51808. Iteration 1 RMS(Cart)= 0.02834667 RMS(Int)= 0.01735897 Iteration 2 RMS(Cart)= 0.01519057 RMS(Int)= 0.00070916 Iteration 3 RMS(Cart)= 0.00068894 RMS(Int)= 0.00002064 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06334 -0.00065 -0.00033 0.00000 -0.00033 2.06300 R2 2.06231 -0.00086 -0.00056 0.00000 -0.00056 2.06175 R3 2.06321 -0.00096 -0.00040 0.00000 -0.00040 2.06281 R4 2.82671 0.00656 0.00529 0.00000 0.00529 2.83201 R5 2.05843 0.00008 -0.00073 0.00000 -0.00073 2.05770 R6 2.06333 -0.00064 -0.00033 0.00000 -0.00033 2.06300 R7 2.06421 -0.00153 -0.00104 0.00000 -0.00104 2.06317 R8 2.83265 0.00339 0.00484 0.00000 0.00484 2.83748 R9 2.06113 0.00027 0.00330 0.00000 0.00330 2.06443 R10 2.05734 0.00338 0.00343 0.00000 0.00343 2.06077 R11 2.94722 -0.00008 -0.01936 0.00000 -0.01936 2.92786 R12 2.62225 -0.01243 0.00148 0.00000 0.00148 2.62373 R13 2.06419 -0.00140 -0.00095 0.00000 -0.00095 2.06324 R14 2.06199 -0.00069 -0.00010 0.00000 -0.00010 2.06189 R15 2.06017 -0.00134 -0.00119 0.00000 -0.00119 2.05897 R16 2.84351 0.00364 0.00344 0.00000 0.00344 2.84696 R17 1.82043 0.00416 0.00253 0.00000 0.00253 1.82297 A1 1.92665 -0.00212 -0.00233 0.00000 -0.00233 1.92433 A2 1.92988 -0.00212 -0.00116 0.00000 -0.00116 1.92872 A3 1.89619 0.00226 0.00157 0.00000 0.00158 1.89777 A4 1.92572 -0.00215 -0.00221 0.00000 -0.00221 1.92351 A5 1.89051 0.00198 0.00175 0.00000 0.00175 1.89226 A6 1.89389 0.00240 0.00257 0.00000 0.00257 1.89646 A7 1.94039 -0.00144 -0.00417 0.00000 -0.00417 1.93622 A8 1.92168 -0.00175 0.00366 0.00000 0.00367 1.92535 A9 1.89154 0.00147 0.00008 0.00000 0.00008 1.89162 A10 1.92086 -0.00135 -0.00051 0.00000 -0.00051 1.92035 A11 1.89772 0.00120 0.00020 0.00000 0.00020 1.89793 A12 1.89054 0.00206 0.00081 0.00000 0.00081 1.89136 A13 1.93720 -0.00037 -0.00346 0.00000 -0.00344 1.93376 A14 1.81330 0.00240 0.00999 0.00000 0.00994 1.82324 A15 1.91801 -0.00258 0.01494 0.00000 0.01487 1.93288 A16 1.84623 0.00027 0.00409 0.00000 0.00419 1.85042 A17 2.00658 -0.00176 -0.00656 0.00000 -0.00650 2.00009 A18 1.93159 0.00267 -0.01849 0.00000 -0.01847 1.91312 A19 1.92795 -0.00127 -0.00175 0.00000 -0.00175 1.92620 A20 1.93102 -0.00066 0.00091 0.00000 0.00091 1.93193 A21 1.88988 0.00110 0.00056 0.00000 0.00056 1.89044 A22 1.93077 -0.00158 -0.00233 0.00000 -0.00233 1.92845 A23 1.89343 0.00130 0.00118 0.00000 0.00118 1.89461 A24 1.88948 0.00127 0.00157 0.00000 0.00157 1.89106 A25 1.91853 0.00058 -0.00065 0.00000 -0.00065 1.91788 A26 1.88832 -0.00023 0.00160 0.00000 0.00161 1.88993 A27 1.91436 0.00032 -0.00029 0.00000 -0.00028 1.91408 A28 1.92825 -0.00085 -0.00258 0.00000 -0.00259 1.92566 A29 1.92117 -0.00065 -0.00269 0.00000 -0.00270 1.91847 A30 1.89274 0.00085 0.00474 0.00000 0.00474 1.89747 A31 1.94267 -0.00105 -0.00414 0.00000 -0.00414 1.93852 D1 1.02436 -0.00022 0.00337 0.00000 0.00337 1.02773 D2 -1.08262 0.00060 0.00592 0.00000 0.00592 -1.07670 D3 3.13900 -0.00046 -0.00057 0.00000 -0.00057 3.13844 D4 -1.06890 -0.00012 0.00424 0.00000 0.00424 -1.06466 D5 3.10730 0.00071 0.00679 0.00000 0.00679 3.11409 D6 1.04574 -0.00035 0.00031 0.00000 0.00031 1.04605 D7 3.12347 -0.00005 0.00440 0.00000 0.00440 3.12787 D8 1.01649 0.00078 0.00695 0.00000 0.00695 1.02344 D9 -1.04507 -0.00029 0.00047 0.00000 0.00047 -1.04460 D10 -3.09653 0.00011 0.00015 0.00000 0.00015 -3.09638 D11 -1.01379 -0.00034 0.00011 0.00000 0.00011 -1.01367 D12 1.07611 -0.00024 0.00264 0.00000 0.00264 1.07874 D13 -0.98520 -0.00005 -0.00473 0.00000 -0.00473 -0.98992 D14 1.09755 -0.00050 -0.00476 0.00000 -0.00476 1.09278 D15 -3.09575 -0.00040 -0.00224 0.00000 -0.00224 -3.09799 D16 1.10200 0.00021 -0.00475 0.00000 -0.00475 1.09725 D17 -3.09844 -0.00025 -0.00479 0.00000 -0.00479 -3.10323 D18 -1.00855 -0.00015 -0.00226 0.00000 -0.00227 -1.01081 D19 -0.97305 -0.00101 -0.00098 0.00000 -0.00096 -0.97400 D20 -3.07397 -0.00107 0.00036 0.00000 0.00039 -3.07359 D21 1.10227 -0.00029 0.00227 0.00000 0.00229 1.10456 D22 1.06835 -0.00026 0.00143 0.00000 0.00143 1.06978 D23 -1.03258 -0.00031 0.00278 0.00000 0.00278 -1.02980 D24 -3.13952 0.00047 0.00469 0.00000 0.00468 -3.13484 D25 -3.03086 -0.00061 -0.01488 0.00000 -0.01490 -3.04576 D26 1.15140 -0.00067 -0.01353 0.00000 -0.01356 1.13784 D27 -0.95554 0.00012 -0.01163 0.00000 -0.01165 -0.96719 D28 2.64432 -0.00346 -0.29105 0.00000 -0.29107 2.35325 D29 0.44398 0.00060 -0.29368 0.00000 -0.29374 0.15024 D30 -1.64618 -0.00053 -0.28122 0.00000 -0.28114 -1.92732 D31 -1.12720 0.00025 0.01491 0.00000 0.01491 -1.11229 D32 0.98585 0.00076 0.01222 0.00000 0.01221 0.99806 D33 3.09717 -0.00014 0.01036 0.00000 0.01036 3.10753 D34 0.96567 0.00011 0.01381 0.00000 0.01381 0.97948 D35 3.07871 0.00062 0.01111 0.00000 0.01111 3.08982 D36 -1.09315 -0.00028 0.00926 0.00000 0.00926 -1.08389 D37 3.06170 -0.00031 0.01260 0.00000 0.01260 3.07430 D38 -1.10844 0.00020 0.00990 0.00000 0.00990 -1.09854 D39 1.00288 -0.00070 0.00805 0.00000 0.00805 1.01093 Item Value Threshold Converged? Maximum Force 0.012431 0.000015 NO RMS Force 0.002032 0.000010 NO Maximum Displacement 0.212318 0.000060 NO RMS Displacement 0.041426 0.000040 NO Predicted change in Energy=-4.535892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167585 0.153784 0.047041 2 1 0 -2.799308 -0.873459 0.077678 3 1 0 -2.773657 0.670297 -0.829534 4 1 0 -4.259006 0.168535 0.034599 5 6 0 -1.191916 0.851773 1.328017 6 1 0 -0.875199 1.338429 2.249174 7 1 0 -0.853974 -0.185884 1.298880 8 1 0 -0.808648 1.394312 0.461562 9 6 0 -3.286032 0.160206 2.514694 10 1 0 -4.364941 0.167451 2.343391 11 1 0 -2.897233 -0.858390 2.492012 12 6 0 -3.185718 2.295539 1.250358 13 1 0 -2.736044 2.800740 0.393249 14 1 0 -4.272792 2.284670 1.157269 15 1 0 -2.887394 2.777065 2.181101 16 7 0 -2.692312 0.872268 1.273334 17 8 0 -2.965153 0.875869 3.660366 18 1 0 -2.329234 0.394632 4.203146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091693 0.000000 3 H 1.091031 1.790774 0.000000 4 H 1.091592 1.793969 1.790182 0.000000 5 C 2.455881 2.668985 2.681392 3.398056 0.000000 6 H 3.392316 3.648292 3.678177 4.209887 1.088886 7 H 2.652409 2.397586 2.991384 3.649420 1.091690 8 H 2.697280 3.041855 2.460160 3.686435 1.091782 9 C 2.470503 2.691544 3.421488 2.664136 2.504354 10 H 2.589802 2.944173 3.585037 2.311221 3.401084 11 H 2.659976 2.416367 3.658528 2.991301 2.680979 12 C 2.456709 3.401035 2.671546 2.674728 2.462871 13 H 2.704157 3.688269 2.456705 3.062115 2.656425 14 H 2.644762 3.648348 2.966646 2.395539 3.402079 15 H 3.393276 4.214080 3.676320 3.645987 2.703543 16 N 1.498633 2.118633 2.114111 2.117602 1.501532 17 O 3.690326 3.990402 4.498681 3.914149 2.929983 18 H 4.246652 4.341487 5.059780 4.599122 3.125514 6 7 8 9 10 6 H 0.000000 7 H 1.796396 0.000000 8 H 1.789723 1.788904 0.000000 9 C 2.696447 2.740965 3.446128 0.000000 10 H 3.682169 3.680047 4.206387 1.092448 0.000000 11 H 2.995598 2.459825 3.682334 1.090513 1.796832 12 C 2.692989 3.405414 2.661742 2.483597 2.667218 13 H 3.007584 3.644487 2.386957 3.431536 3.659313 14 H 3.692055 4.220428 3.643767 2.707332 2.428579 15 H 2.474517 3.700294 3.031502 2.667985 3.003260 16 N 2.114585 2.121280 2.116529 1.549358 2.107007 17 O 2.563851 3.340810 3.892512 1.388417 2.048338 18 H 2.612083 3.308800 4.160648 1.954811 2.766659 11 12 13 14 15 11 H 0.000000 12 C 3.401794 0.000000 13 H 4.221378 1.091820 0.000000 14 H 3.681376 1.091107 1.792107 0.000000 15 H 3.648739 1.089563 1.794403 1.791651 0.000000 16 N 2.126581 1.506545 2.120252 2.122797 2.119044 17 O 2.092204 2.805753 3.798905 3.155968 2.410149 18 H 2.195602 3.614688 4.524397 4.077625 3.174302 16 17 18 16 N 0.000000 17 O 2.402577 0.000000 18 H 2.990612 0.964672 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): 4.5767589 2.6872181 2.6799679 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1786879075 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.73D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.004344 -0.003074 0.045083 Rot= 0.999992 -0.001248 0.003918 0.000266 Ang= -0.47 deg. B after Tr= -0.004653 0.003249 -0.040225 Rot= 0.999991 0.002138 -0.003597 -0.000309 Ang= 0.48 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394222086 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000257885 -0.001122653 -0.000406768 2 1 -0.000903889 0.000232327 -0.001482240 3 1 -0.000873017 -0.001357641 -0.000282891 4 1 0.000807410 -0.000735230 -0.001508452 5 6 0.000055471 0.000579806 -0.000161403 6 1 0.000815660 0.000087301 -0.000159120 7 1 0.000643473 0.000736903 0.000322103 8 1 0.000782852 -0.000792227 0.001401648 9 6 0.003683331 0.008075073 0.005007729 10 1 -0.000527872 -0.000173281 0.002059779 11 1 -0.000002458 -0.002058899 0.000627321 12 6 0.001516626 0.001765577 0.000171445 13 1 -0.001182586 -0.000064305 0.000809268 14 1 0.000513704 0.000909261 0.000292006 15 1 -0.000989163 0.000120768 -0.000788547 16 7 -0.001444362 -0.000326763 0.001212172 17 8 -0.004148099 -0.004786409 -0.008048948 18 1 0.001510804 -0.001089609 0.000934898 ------------------------------------------------------------------- Cartesian Forces: Max 0.008075073 RMS 0.002161453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009503773 RMS 0.001466210 Search for a local minimum. Step number 30 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 29 28 30 ITU= 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 -1 0 ITU= 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00223 0.00249 0.00341 0.00440 Eigenvalues --- 0.03945 0.04634 0.04992 0.05633 0.05793 Eigenvalues --- 0.05817 0.05875 0.05901 0.05947 0.06009 Eigenvalues --- 0.06116 0.09970 0.13288 0.13562 0.14623 Eigenvalues --- 0.14833 0.15258 0.15890 0.15991 0.16000 Eigenvalues --- 0.16028 0.16104 0.16209 0.17456 0.18267 Eigenvalues --- 0.21395 0.26976 0.27243 0.28652 0.34063 Eigenvalues --- 0.35151 0.36476 0.37138 0.37226 0.37229 Eigenvalues --- 0.37230 0.37236 0.37245 0.37289 0.37376 Eigenvalues --- 0.38133 0.41432 0.60312 RFO step: Lambda=-1.01485061D-03 EMin= 1.24880621D-03 Quartic linear search produced a step of 0.00506. Iteration 1 RMS(Cart)= 0.04352230 RMS(Int)= 0.00140294 Iteration 2 RMS(Cart)= 0.00158615 RMS(Int)= 0.00004127 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00004126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 -0.00056 0.00000 -0.00333 -0.00332 2.05968 R2 2.06175 -0.00073 0.00000 -0.00257 -0.00257 2.05918 R3 2.06281 -0.00080 0.00000 -0.00361 -0.00361 2.05920 R4 2.83201 0.00483 -0.00002 0.00183 0.00181 2.83381 R5 2.05770 0.00014 0.00000 0.00023 0.00023 2.05793 R6 2.06300 -0.00051 0.00000 -0.00296 -0.00296 2.06004 R7 2.06317 -0.00123 0.00000 -0.00398 -0.00397 2.05919 R8 2.83748 0.00234 -0.00002 0.01026 0.01023 2.84772 R9 2.06443 0.00020 -0.00002 0.00119 0.00117 2.06560 R10 2.06077 0.00191 -0.00002 0.00619 0.00618 2.06695 R11 2.92786 0.00028 0.00009 0.02745 0.02754 2.95541 R12 2.62373 -0.00950 -0.00001 -0.04416 -0.04417 2.57956 R13 2.06324 -0.00115 0.00000 -0.00448 -0.00447 2.05877 R14 2.06189 -0.00054 0.00000 -0.00295 -0.00295 2.05894 R15 2.05897 -0.00089 0.00001 -0.00042 -0.00041 2.05856 R16 2.84696 0.00262 -0.00002 0.00748 0.00747 2.85443 R17 1.82297 0.00206 -0.00001 -0.00582 -0.00583 1.81714 A1 1.92433 -0.00164 0.00001 -0.00878 -0.00879 1.91554 A2 1.92872 -0.00167 0.00001 -0.00942 -0.00952 1.91920 A3 1.89777 0.00181 -0.00001 0.01390 0.01383 1.91159 A4 1.92351 -0.00163 0.00001 -0.00762 -0.00762 1.91589 A5 1.89226 0.00145 -0.00001 0.00135 0.00133 1.89359 A6 1.89646 0.00185 -0.00001 0.01141 0.01134 1.90780 A7 1.93622 -0.00088 0.00002 0.00136 0.00137 1.93759 A8 1.92535 -0.00114 -0.00002 -0.01066 -0.01067 1.91467 A9 1.89162 0.00067 0.00000 0.00436 0.00435 1.89597 A10 1.92035 -0.00102 0.00000 -0.00063 -0.00063 1.91973 A11 1.89793 0.00085 0.00000 -0.00003 -0.00003 1.89789 A12 1.89136 0.00164 0.00000 0.00595 0.00594 1.89730 A13 1.93376 -0.00043 0.00002 -0.02043 -0.02043 1.91332 A14 1.82324 0.00178 -0.00005 0.00168 0.00161 1.82485 A15 1.93288 -0.00147 -0.00007 -0.00569 -0.00576 1.92712 A16 1.85042 0.00021 -0.00002 -0.00802 -0.00819 1.84222 A17 2.00009 -0.00097 0.00003 0.01862 0.01863 2.01872 A18 1.91312 0.00128 0.00009 0.01292 0.01293 1.92605 A19 1.92620 -0.00090 0.00001 -0.00087 -0.00086 1.92534 A20 1.93193 -0.00049 0.00000 -0.00120 -0.00121 1.93072 A21 1.89044 0.00080 0.00000 0.00301 0.00300 1.89344 A22 1.92845 -0.00106 0.00001 -0.00289 -0.00288 1.92557 A23 1.89461 0.00092 -0.00001 -0.00081 -0.00081 1.89380 A24 1.89106 0.00084 -0.00001 0.00297 0.00296 1.89402 A25 1.91788 0.00059 0.00000 0.00876 0.00871 1.92658 A26 1.88993 -0.00002 -0.00001 -0.00190 -0.00184 1.88809 A27 1.91408 0.00024 0.00000 0.01318 0.01315 1.92723 A28 1.92566 -0.00083 0.00001 -0.01186 -0.01186 1.91380 A29 1.91847 -0.00045 0.00001 0.00025 0.00008 1.91854 A30 1.89747 0.00047 -0.00002 -0.00850 -0.00855 1.88892 A31 1.93852 -0.00035 0.00002 0.01603 0.01605 1.95457 D1 1.02773 -0.00025 -0.00002 0.00201 0.00194 1.02967 D2 -1.07670 0.00042 -0.00003 0.01241 0.01236 -1.06434 D3 3.13844 -0.00027 0.00000 0.01626 0.01626 -3.12849 D4 -1.06466 -0.00017 -0.00002 0.00376 0.00370 -1.06096 D5 3.11409 0.00050 -0.00003 0.01416 0.01413 3.12822 D6 1.04605 -0.00019 0.00000 0.01800 0.01803 1.06408 D7 3.12787 -0.00011 -0.00002 0.00556 0.00553 3.13340 D8 1.02344 0.00056 -0.00003 0.01596 0.01596 1.03940 D9 -1.04460 -0.00014 0.00000 0.01980 0.01986 -1.02475 D10 -3.09638 0.00014 0.00000 -0.00963 -0.00963 -3.10601 D11 -1.01367 -0.00002 0.00000 -0.01386 -0.01388 -1.02755 D12 1.07874 -0.00025 -0.00001 -0.03172 -0.03173 1.04701 D13 -0.98992 -0.00003 0.00002 -0.00543 -0.00541 -0.99533 D14 1.09278 -0.00019 0.00002 -0.00966 -0.00965 1.08313 D15 -3.09799 -0.00042 0.00001 -0.02752 -0.02750 -3.12549 D16 1.09725 0.00019 0.00002 -0.00276 -0.00273 1.09452 D17 -3.10323 0.00002 0.00002 -0.00698 -0.00697 -3.11020 D18 -1.01081 -0.00020 0.00001 -0.02484 -0.02482 -1.03564 D19 -0.97400 -0.00062 0.00000 -0.07293 -0.07293 -1.04693 D20 -3.07359 -0.00084 0.00000 -0.07536 -0.07536 3.13424 D21 1.10456 -0.00007 -0.00001 -0.06304 -0.06307 1.04149 D22 1.06978 -0.00020 -0.00001 -0.09873 -0.09870 0.97108 D23 -1.02980 -0.00042 -0.00001 -0.10116 -0.10113 -1.13093 D24 -3.13484 0.00034 -0.00002 -0.08883 -0.08885 3.05950 D25 -3.04576 -0.00050 0.00007 -0.07352 -0.07346 -3.11922 D26 1.13784 -0.00072 0.00006 -0.07595 -0.07589 1.06196 D27 -0.96719 0.00005 0.00005 -0.06362 -0.06360 -1.03080 D28 2.35325 -0.00145 0.00137 0.11025 0.11160 2.46485 D29 0.15024 0.00117 0.00138 0.12792 0.12944 0.27968 D30 -1.92732 0.00062 0.00132 0.11657 0.11777 -1.80955 D31 -1.11229 0.00013 -0.00007 0.00209 0.00201 -1.11028 D32 0.99806 0.00073 -0.00006 0.02148 0.02143 1.01950 D33 3.10753 -0.00027 -0.00005 0.00178 0.00174 3.10927 D34 0.97948 0.00004 -0.00007 0.00231 0.00223 0.98171 D35 3.08982 0.00064 -0.00005 0.02171 0.02166 3.11148 D36 -1.08389 -0.00036 -0.00004 0.00200 0.00197 -1.08193 D37 3.07430 -0.00022 -0.00006 0.00009 0.00002 3.07431 D38 -1.09854 0.00038 -0.00005 0.01949 0.01944 -1.07910 D39 1.01093 -0.00062 -0.00004 -0.00022 -0.00025 1.01068 Item Value Threshold Converged? Maximum Force 0.009504 0.000015 NO RMS Force 0.001466 0.000010 NO Maximum Displacement 0.184195 0.000060 NO RMS Displacement 0.043099 0.000040 NO Predicted change in Energy=-5.646874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.160198 0.140851 0.046783 2 1 0 -2.802388 -0.887951 0.085431 3 1 0 -2.754286 0.639112 -0.833190 4 1 0 -4.249131 0.154820 0.008863 5 6 0 -1.192421 0.864528 1.349894 6 1 0 -0.889232 1.375092 2.262768 7 1 0 -0.851408 -0.170887 1.349358 8 1 0 -0.789890 1.389787 0.484174 9 6 0 -3.299531 0.169567 2.524253 10 1 0 -4.381610 0.233749 2.383604 11 1 0 -2.981057 -0.874376 2.452743 12 6 0 -3.197768 2.303672 1.243419 13 1 0 -2.754285 2.811356 0.387565 14 1 0 -4.283399 2.287258 1.152617 15 1 0 -2.903072 2.789611 2.172767 16 7 0 -2.697036 0.878787 1.267315 17 8 0 -2.927671 0.824435 3.662769 18 1 0 -2.231763 0.358422 4.135201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089934 0.000000 3 H 1.089671 1.782722 0.000000 4 H 1.089682 1.785021 1.782738 0.000000 5 C 2.468594 2.694818 2.693714 3.412554 0.000000 6 H 3.404589 3.677272 3.688503 4.225881 1.089008 7 H 2.669156 2.432697 3.006753 3.667088 1.090126 8 H 2.714685 3.065491 2.481495 3.703703 1.089679 9 C 2.481551 2.704321 3.433685 2.688707 2.510379 10 H 2.638411 3.005621 3.627709 2.379743 3.411358 11 H 2.617521 2.374084 3.624835 2.939354 2.727505 12 C 2.472073 3.418146 2.698100 2.692035 2.470606 13 H 2.722590 3.711937 2.491765 3.071671 2.675002 14 H 2.662989 3.662545 2.999668 2.420049 3.408405 15 H 3.406149 4.229843 3.698995 3.665580 2.703589 16 N 1.499589 2.128219 2.114910 2.125283 1.506947 17 O 3.687372 3.968036 4.503117 3.942800 2.891728 18 H 4.198153 4.275477 5.003672 4.597597 3.015677 6 7 8 9 10 6 H 0.000000 7 H 1.796052 0.000000 8 H 1.781427 1.785506 0.000000 9 C 2.707620 2.736712 3.456755 0.000000 10 H 3.676135 3.700773 4.224300 1.093068 0.000000 11 H 3.077650 2.499552 3.715227 1.093781 1.787252 12 C 2.688991 3.411755 2.685055 2.491044 2.643120 13 H 3.009595 3.666028 2.426735 3.441189 3.643682 14 H 3.685764 4.226080 3.668362 2.708135 2.396220 15 H 2.462624 3.694845 3.045717 2.673079 2.960230 16 N 2.122593 2.124827 2.124062 1.563933 2.121312 17 O 2.533468 3.263955 3.872106 1.365045 2.024626 18 H 2.518335 3.153802 4.058659 1.941893 2.775875 11 12 13 14 15 11 H 0.000000 12 C 3.407260 0.000000 13 H 4.230958 1.089452 0.000000 14 H 3.658189 1.089545 1.788344 0.000000 15 H 3.675496 1.089344 1.791523 1.788398 0.000000 16 N 2.135296 1.510497 2.124161 2.124498 2.124510 17 O 2.086378 2.848570 3.834695 3.206043 2.466299 18 H 2.216281 3.616569 4.509400 4.101881 3.195698 16 17 18 16 N 0.000000 17 O 2.407145 0.000000 18 H 2.951615 0.961586 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): 4.5384220 2.6845290 2.6759968 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9322199152 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.002015 0.021049 -0.016614 Rot= 0.999995 -0.002341 -0.001243 -0.001445 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394498851 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0095 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 0.000718491 0.001113956 -0.001509112 2 1 0.000545658 -0.000466714 0.000206171 3 1 -0.000350712 -0.000306856 -0.000951506 4 1 -0.000674877 0.000176884 0.000023575 5 6 -0.002713651 0.000902969 -0.000670893 6 1 0.000044621 -0.000314494 0.000066069 7 1 0.000791198 -0.000343593 0.000259727 8 1 0.000374669 -0.000244693 -0.000414284 9 6 -0.000490904 -0.000880198 -0.007401153 10 1 -0.000058621 0.000843879 0.000665668 11 1 0.001394475 -0.000181798 0.001453678 12 6 0.002118225 -0.001332561 -0.000348064 13 1 -0.000240898 0.000586187 -0.000472946 14 1 -0.000505348 0.000680425 -0.000094198 15 1 -0.000481385 -0.000345392 -0.000248689 16 7 -0.001022062 -0.000918613 0.005242363 17 8 -0.003153315 0.003939734 0.001889289 18 1 0.003704435 -0.002909122 0.002304305 ------------------------------------------------------------------- Cartesian Forces: Max 0.007401153 RMS 0.001780619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005220600 RMS 0.000934592 Search for a local minimum. Step number 31 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 29 30 31 DE= -2.77D-04 DEPred=-5.65D-04 R= 4.90D-01 Trust test= 4.90D-01 RLast= 3.35D-01 DXMaxT set to 1.78D-01 ITU= 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 -1 ITU= 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00230 0.00262 0.00340 0.00533 Eigenvalues --- 0.04397 0.04916 0.04944 0.05619 0.05672 Eigenvalues --- 0.05767 0.05830 0.05867 0.05895 0.05948 Eigenvalues --- 0.06199 0.10188 0.13247 0.13657 0.14645 Eigenvalues --- 0.15166 0.15242 0.15937 0.15986 0.15998 Eigenvalues --- 0.16024 0.16168 0.16266 0.16899 0.18275 Eigenvalues --- 0.22309 0.26992 0.28463 0.28734 0.31932 Eigenvalues --- 0.35298 0.35866 0.37083 0.37193 0.37228 Eigenvalues --- 0.37230 0.37231 0.37243 0.37269 0.37356 Eigenvalues --- 0.37452 0.42590 0.56850 RFO step: Lambda=-2.25248579D-04 EMin= 1.86368272D-03 Quartic linear search produced a step of -0.31293. Iteration 1 RMS(Cart)= 0.01467532 RMS(Int)= 0.00017684 Iteration 2 RMS(Cart)= 0.00017542 RMS(Int)= 0.00001535 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00063 0.00104 0.00045 0.00149 2.06116 R2 2.05918 0.00050 0.00080 -0.00002 0.00079 2.05997 R3 2.05920 0.00067 0.00113 0.00041 0.00154 2.06074 R4 2.83381 0.00149 -0.00057 0.00684 0.00628 2.84009 R5 2.05793 -0.00008 -0.00007 0.00003 -0.00004 2.05788 R6 2.06004 0.00057 0.00092 0.00081 0.00173 2.06177 R7 2.05919 0.00035 0.00124 -0.00072 0.00052 2.05972 R8 2.84772 -0.00154 -0.00320 -0.00152 -0.00472 2.84300 R9 2.06560 0.00002 -0.00037 -0.00033 -0.00070 2.06490 R10 2.06695 0.00048 -0.00193 0.00237 0.00044 2.06738 R11 2.95541 -0.00178 -0.00862 -0.00630 -0.01492 2.94048 R12 2.57956 0.00415 0.01382 0.00181 0.01563 2.59519 R13 2.05877 0.00055 0.00140 -0.00034 0.00106 2.05983 R14 2.05894 0.00051 0.00092 0.00066 0.00158 2.06052 R15 2.05856 -0.00050 0.00013 -0.00141 -0.00129 2.05728 R16 2.85443 -0.00067 -0.00234 0.00004 -0.00230 2.85213 R17 1.81714 0.00522 0.00182 0.00704 0.00887 1.82600 A1 1.91554 -0.00034 0.00275 -0.00264 0.00012 1.91566 A2 1.91920 0.00035 0.00298 -0.00114 0.00187 1.92106 A3 1.91159 -0.00069 -0.00433 -0.00030 -0.00461 1.90698 A4 1.91589 -0.00049 0.00238 -0.00309 -0.00070 1.91519 A5 1.89359 0.00150 -0.00041 0.00620 0.00580 1.89938 A6 1.90780 -0.00032 -0.00355 0.00108 -0.00245 1.90535 A7 1.93759 -0.00053 -0.00043 -0.00564 -0.00606 1.93153 A8 1.91467 0.00004 0.00334 -0.00069 0.00264 1.91732 A9 1.89597 -0.00008 -0.00136 0.00187 0.00051 1.89648 A10 1.91973 -0.00053 0.00020 -0.00361 -0.00342 1.91631 A11 1.89789 0.00085 0.00001 0.00429 0.00430 1.90220 A12 1.89730 0.00028 -0.00186 0.00410 0.00223 1.89954 A13 1.91332 0.00083 0.00639 0.00609 0.01239 1.92572 A14 1.82485 -0.00024 -0.00050 0.00706 0.00654 1.83139 A15 1.92712 -0.00089 0.00180 -0.00736 -0.00557 1.92155 A16 1.84222 0.00019 0.00256 0.00259 0.00517 1.84739 A17 2.01872 -0.00174 -0.00583 -0.01148 -0.01730 2.00141 A18 1.92605 0.00207 -0.00405 0.00551 0.00148 1.92753 A19 1.92534 -0.00071 0.00027 -0.00484 -0.00458 1.92076 A20 1.93072 -0.00005 0.00038 0.00151 0.00189 1.93261 A21 1.89344 0.00065 -0.00094 0.00430 0.00336 1.89680 A22 1.92557 -0.00045 0.00090 -0.00566 -0.00476 1.92081 A23 1.89380 0.00085 0.00025 0.00409 0.00435 1.89815 A24 1.89402 -0.00024 -0.00093 0.00093 0.00000 1.89402 A25 1.92658 -0.00006 -0.00272 -0.00213 -0.00486 1.92172 A26 1.88809 0.00025 0.00057 0.00217 0.00273 1.89083 A27 1.92723 -0.00034 -0.00412 -0.00017 -0.00433 1.92291 A28 1.91380 -0.00012 0.00371 -0.00124 0.00250 1.91629 A29 1.91854 -0.00026 -0.00002 -0.00554 -0.00555 1.91300 A30 1.88892 0.00055 0.00268 0.00721 0.00990 1.89883 A31 1.95457 -0.00081 -0.00502 -0.00598 -0.01100 1.94358 D1 1.02967 0.00023 -0.00061 -0.01001 -0.01060 1.01907 D2 -1.06434 0.00025 -0.00387 -0.00857 -0.01244 -1.07678 D3 -3.12849 -0.00037 -0.00509 -0.01850 -0.02359 3.13111 D4 -1.06096 0.00014 -0.00116 -0.01034 -0.01149 -1.07245 D5 3.12822 0.00016 -0.00442 -0.00891 -0.01333 3.11489 D6 1.06408 -0.00045 -0.00564 -0.01884 -0.02449 1.03959 D7 3.13340 0.00003 -0.00173 -0.01091 -0.01264 3.12076 D8 1.03940 0.00006 -0.00499 -0.00948 -0.01448 1.02491 D9 -1.02475 -0.00056 -0.00621 -0.01941 -0.02564 -1.05038 D10 -3.10601 -0.00024 0.00301 -0.02842 -0.02540 -3.13141 D11 -1.02755 -0.00004 0.00434 -0.02783 -0.02348 -1.05103 D12 1.04701 0.00040 0.00993 -0.02312 -0.01320 1.03381 D13 -0.99533 -0.00042 0.00169 -0.03158 -0.02989 -1.02522 D14 1.08313 -0.00023 0.00302 -0.03099 -0.02797 1.05516 D15 -3.12549 0.00021 0.00861 -0.02628 -0.01769 3.14001 D16 1.09452 -0.00040 0.00085 -0.03103 -0.03018 1.06435 D17 -3.11020 -0.00020 0.00218 -0.03045 -0.02826 -3.13846 D18 -1.03564 0.00024 0.00777 -0.02574 -0.01798 -1.05362 D19 -1.04693 -0.00031 0.02282 -0.02092 0.00188 -1.04506 D20 3.13424 -0.00032 0.02358 -0.01892 0.00465 3.13889 D21 1.04149 -0.00026 0.01974 -0.01582 0.00391 1.04540 D22 0.97108 0.00060 0.03089 -0.00995 0.02094 0.99202 D23 -1.13093 0.00059 0.03165 -0.00796 0.02371 -1.10722 D24 3.05950 0.00065 0.02780 -0.00485 0.02297 3.08247 D25 -3.11922 -0.00016 0.02299 -0.01900 0.00398 -3.11524 D26 1.06196 -0.00017 0.02375 -0.01700 0.00675 1.06871 D27 -1.03080 -0.00011 0.01990 -0.01390 0.00601 -1.02478 D28 2.46485 -0.00053 -0.03492 -0.00883 -0.04372 2.42113 D29 0.27968 0.00048 -0.04051 -0.00176 -0.04232 0.23736 D30 -1.80955 -0.00013 -0.03686 -0.00132 -0.03816 -1.84771 D31 -1.11028 0.00031 -0.00063 -0.00294 -0.00358 -1.11386 D32 1.01950 -0.00016 -0.00671 -0.00941 -0.01610 1.00339 D33 3.10927 -0.00012 -0.00054 -0.00979 -0.01034 3.09893 D34 0.98171 0.00033 -0.00070 -0.00391 -0.00461 0.97710 D35 3.11148 -0.00014 -0.00678 -0.01038 -0.01714 3.09434 D36 -1.08193 -0.00010 -0.00062 -0.01076 -0.01138 -1.09330 D37 3.07431 0.00014 0.00000 -0.00781 -0.00782 3.06649 D38 -1.07910 -0.00033 -0.00608 -0.01427 -0.02035 -1.09945 D39 1.01068 -0.00029 0.00008 -0.01466 -0.01459 0.99609 Item Value Threshold Converged? Maximum Force 0.005221 0.000015 NO RMS Force 0.000935 0.000010 NO Maximum Displacement 0.043129 0.000060 NO RMS Displacement 0.014691 0.000040 NO Predicted change in Energy=-1.890777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162485 0.144496 0.044291 2 1 0 -2.789771 -0.880074 0.076140 3 1 0 -2.771052 0.651793 -0.837592 4 1 0 -4.252617 0.145418 0.016060 5 6 0 -1.197500 0.865028 1.346720 6 1 0 -0.888981 1.393043 2.247778 7 1 0 -0.852603 -0.169813 1.369631 8 1 0 -0.796485 1.368399 0.467057 9 6 0 -3.296736 0.168523 2.520741 10 1 0 -4.379672 0.226144 2.386892 11 1 0 -2.961195 -0.871111 2.462142 12 6 0 -3.192641 2.304982 1.241226 13 1 0 -2.739186 2.812988 0.390087 14 1 0 -4.278113 2.298874 1.138053 15 1 0 -2.909064 2.788586 2.174447 16 7 0 -2.700002 0.878684 1.271409 17 8 0 -2.927445 0.826276 3.668341 18 1 0 -2.250599 0.335599 4.152913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090721 0.000000 3 H 1.090087 1.783781 0.000000 4 H 1.090498 1.787502 1.783304 0.000000 5 C 2.465086 2.682365 2.700510 3.409140 0.000000 6 H 3.403387 3.673700 3.689329 4.225066 1.088985 7 H 2.681580 2.435203 3.037650 3.673095 1.091042 8 H 2.697151 3.030121 2.472761 3.693769 1.089955 9 C 2.480202 2.707886 3.433409 2.680983 2.504044 10 H 2.641210 3.015142 3.628517 2.375606 3.408276 11 H 2.630205 2.392169 3.639181 2.946934 2.714584 12 C 2.470074 3.415306 2.689286 2.699685 2.462760 13 H 2.723896 3.706727 2.485754 3.089708 2.662046 14 H 2.661257 3.667224 2.981155 2.428352 3.404355 15 H 3.404850 4.228025 3.695581 3.667439 2.704563 16 N 1.502911 2.128370 2.122361 2.127015 1.504450 17 O 3.695105 3.979258 4.512021 3.944465 2.895537 18 H 4.212936 4.288199 5.027523 4.599761 3.043687 6 7 8 9 10 6 H 0.000000 7 H 1.793037 0.000000 8 H 1.783292 1.784344 0.000000 9 C 2.715003 2.722740 3.450880 0.000000 10 H 3.683195 3.692130 4.222528 1.092697 0.000000 11 H 3.076754 2.476200 3.698884 1.094011 1.794912 12 C 2.674253 3.408354 2.686651 2.492479 2.653895 13 H 2.981697 3.662758 2.422158 3.441474 3.656526 14 H 3.679434 4.228731 3.665754 2.722742 2.422008 15 H 2.456350 3.691732 3.065144 2.671131 2.962082 16 N 2.120768 2.126471 2.123719 1.556037 2.119293 17 O 2.548442 3.252880 3.883697 1.373317 2.027617 18 H 2.569383 3.155391 4.094711 1.945842 2.768350 11 12 13 14 15 11 H 0.000000 12 C 3.410538 0.000000 13 H 4.232645 1.090014 0.000000 14 H 3.679170 1.090381 1.786634 0.000000 15 H 3.671358 1.088664 1.792595 1.785560 0.000000 16 N 2.132569 1.509281 2.125981 2.127241 2.122949 17 O 2.082589 2.854432 3.837892 3.224159 2.466316 18 H 2.195405 3.639207 4.531559 4.129726 3.219479 16 17 18 16 N 0.000000 17 O 2.408269 0.000000 18 H 2.966474 0.966279 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): 4.5507141 2.6781193 2.6714247 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8273287942 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.002802 -0.001224 -0.002234 Rot= 1.000000 -0.000076 -0.000217 0.000288 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394690473 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 -0.000001949 0.000033890 -0.000197633 2 1 0.000065005 -0.000069819 -0.000033441 3 1 -0.000086019 -0.000024949 -0.000128934 4 1 -0.000111320 -0.000004658 -0.000029810 5 6 -0.000273703 0.000129140 0.000118575 6 1 0.000010098 -0.000109458 0.000074876 7 1 0.000163907 -0.000029906 0.000033982 8 1 0.000084807 -0.000055826 -0.000092983 9 6 0.000616764 0.000529496 -0.001121290 10 1 -0.000192210 0.000166540 -0.000058309 11 1 -0.000033944 -0.000067793 0.000054771 12 6 0.000050877 -0.000306886 0.000115867 13 1 0.000009547 0.000067592 -0.000034947 14 1 -0.000106959 0.000101318 -0.000032761 15 1 0.000022851 -0.000047323 0.000075029 16 7 -0.000313553 -0.000411134 0.001171439 17 8 -0.000408462 0.000078135 -0.000079581 18 1 0.000504262 0.000021642 0.000165149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171439 RMS 0.000288760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354769 RMS 0.000184603 Search for a local minimum. Step number 32 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 DE= -1.92D-04 DEPred=-1.89D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 3.0000D-01 4.0470D-01 Trust test= 1.01D+00 RLast= 1.35D-01 DXMaxT set to 3.00D-01 ITU= 1 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 ITU= -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00240 0.00326 0.00398 0.00544 Eigenvalues --- 0.04428 0.04883 0.04984 0.05640 0.05665 Eigenvalues --- 0.05781 0.05807 0.05847 0.05884 0.05949 Eigenvalues --- 0.06122 0.10007 0.13192 0.13627 0.14595 Eigenvalues --- 0.15170 0.15347 0.15904 0.15981 0.16003 Eigenvalues --- 0.16028 0.16169 0.16217 0.16954 0.18314 Eigenvalues --- 0.20744 0.27137 0.28189 0.28705 0.33529 Eigenvalues --- 0.35283 0.36232 0.37121 0.37222 0.37228 Eigenvalues --- 0.37230 0.37241 0.37251 0.37276 0.37355 Eigenvalues --- 0.37481 0.43309 0.55730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-6.76745317D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02861 -0.02861 Iteration 1 RMS(Cart)= 0.00634987 RMS(Int)= 0.00007116 Iteration 2 RMS(Cart)= 0.00007198 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06116 0.00009 0.00004 0.00022 0.00026 2.06142 R2 2.05997 0.00006 0.00002 0.00010 0.00012 2.06008 R3 2.06074 0.00011 0.00004 0.00024 0.00028 2.06103 R4 2.84009 0.00039 0.00018 0.00125 0.00143 2.84152 R5 2.05788 0.00001 0.00000 0.00007 0.00007 2.05795 R6 2.06177 0.00008 0.00005 0.00028 0.00033 2.06211 R7 2.05972 0.00008 0.00001 0.00009 0.00011 2.05982 R8 2.84300 -0.00001 -0.00013 0.00004 -0.00009 2.84291 R9 2.06490 0.00021 -0.00002 0.00028 0.00026 2.06516 R10 2.06738 0.00005 0.00001 0.00039 0.00041 2.06779 R11 2.94048 -0.00135 -0.00043 -0.00338 -0.00381 2.93667 R12 2.59519 0.00015 0.00045 -0.00019 0.00025 2.59545 R13 2.05983 0.00006 0.00003 0.00005 0.00008 2.05991 R14 2.06052 0.00011 0.00005 0.00033 0.00038 2.06090 R15 2.05728 0.00005 -0.00004 0.00005 0.00001 2.05729 R16 2.85213 -0.00017 -0.00007 -0.00045 -0.00052 2.85161 R17 1.82600 0.00042 0.00025 0.00086 0.00111 1.82712 A1 1.91566 -0.00007 0.00000 -0.00020 -0.00020 1.91546 A2 1.92106 0.00000 0.00005 -0.00004 0.00001 1.92108 A3 1.90698 -0.00002 -0.00013 -0.00013 -0.00026 1.90672 A4 1.91519 -0.00010 -0.00002 -0.00051 -0.00053 1.91466 A5 1.89938 0.00019 0.00017 0.00102 0.00118 1.90057 A6 1.90535 0.00001 -0.00007 -0.00012 -0.00019 1.90516 A7 1.93153 -0.00013 -0.00017 -0.00120 -0.00138 1.93015 A8 1.91732 0.00003 0.00008 0.00004 0.00011 1.91743 A9 1.89648 -0.00003 0.00001 0.00054 0.00056 1.89704 A10 1.91631 -0.00013 -0.00010 -0.00096 -0.00106 1.91525 A11 1.90220 0.00019 0.00012 0.00105 0.00117 1.90337 A12 1.89954 0.00007 0.00006 0.00059 0.00065 1.90019 A13 1.92572 0.00001 0.00035 0.00011 0.00046 1.92618 A14 1.83139 0.00005 0.00019 -0.00016 0.00003 1.83141 A15 1.92155 0.00006 -0.00016 -0.00353 -0.00369 1.91786 A16 1.84739 0.00012 0.00015 0.00070 0.00085 1.84824 A17 2.00141 0.00010 -0.00050 0.00044 -0.00005 2.00136 A18 1.92753 -0.00034 0.00004 0.00261 0.00265 1.93018 A19 1.92076 -0.00008 -0.00013 -0.00038 -0.00051 1.92025 A20 1.93261 0.00002 0.00005 0.00042 0.00048 1.93308 A21 1.89680 0.00006 0.00010 0.00026 0.00036 1.89716 A22 1.92081 -0.00001 -0.00014 -0.00055 -0.00069 1.92012 A23 1.89815 0.00016 0.00012 0.00092 0.00105 1.89920 A24 1.89402 -0.00014 0.00000 -0.00066 -0.00066 1.89337 A25 1.92172 0.00002 -0.00014 0.00035 0.00021 1.92193 A26 1.89083 0.00013 0.00008 0.00073 0.00081 1.89164 A27 1.92291 0.00000 -0.00012 0.00018 0.00005 1.92296 A28 1.91629 -0.00008 0.00007 -0.00014 -0.00007 1.91623 A29 1.91300 0.00006 -0.00016 -0.00020 -0.00036 1.91264 A30 1.89883 -0.00012 0.00028 -0.00093 -0.00065 1.89818 A31 1.94358 0.00026 -0.00031 0.00168 0.00137 1.94494 D1 1.01907 -0.00004 -0.00030 -0.00758 -0.00789 1.01118 D2 -1.07678 -0.00004 -0.00036 -0.00807 -0.00843 -1.08522 D3 3.13111 0.00004 -0.00067 -0.00749 -0.00817 3.12294 D4 -1.07245 -0.00006 -0.00033 -0.00787 -0.00820 -1.08065 D5 3.11489 -0.00005 -0.00038 -0.00836 -0.00874 3.10615 D6 1.03959 0.00002 -0.00070 -0.00778 -0.00848 1.03111 D7 3.12076 -0.00005 -0.00036 -0.00779 -0.00815 3.11261 D8 1.02491 -0.00005 -0.00041 -0.00828 -0.00869 1.01622 D9 -1.05038 0.00003 -0.00073 -0.00770 -0.00843 -1.05881 D10 -3.13141 0.00001 -0.00073 -0.00386 -0.00458 -3.13599 D11 -1.05103 0.00014 -0.00067 -0.00282 -0.00349 -1.05453 D12 1.03381 -0.00003 -0.00038 -0.00417 -0.00455 1.02926 D13 -1.02522 -0.00004 -0.00086 -0.00437 -0.00522 -1.03044 D14 1.05516 0.00008 -0.00080 -0.00333 -0.00413 1.05103 D15 3.14001 -0.00009 -0.00051 -0.00468 -0.00519 3.13482 D16 1.06435 -0.00004 -0.00086 -0.00456 -0.00543 1.05892 D17 -3.13846 0.00008 -0.00081 -0.00353 -0.00434 3.14039 D18 -1.05362 -0.00009 -0.00051 -0.00488 -0.00539 -1.05901 D19 -1.04506 -0.00003 0.00005 -0.00405 -0.00399 -1.04905 D20 3.13889 -0.00009 0.00013 -0.00484 -0.00471 3.13418 D21 1.04540 -0.00003 0.00011 -0.00394 -0.00383 1.04157 D22 0.99202 0.00006 0.00060 -0.00368 -0.00308 0.98893 D23 -1.10722 0.00000 0.00068 -0.00448 -0.00380 -1.11102 D24 3.08247 0.00005 0.00066 -0.00358 -0.00292 3.07955 D25 -3.11524 0.00005 0.00011 -0.00111 -0.00099 -3.11623 D26 1.06871 -0.00001 0.00019 -0.00190 -0.00171 1.06700 D27 -1.02478 0.00005 0.00017 -0.00100 -0.00083 -1.02561 D28 2.42113 0.00025 -0.00125 0.03225 0.03101 2.45214 D29 0.23736 0.00011 -0.00121 0.03465 0.03344 0.27080 D30 -1.84771 0.00014 -0.00109 0.03150 0.03041 -1.81730 D31 -1.11386 -0.00002 -0.00010 -0.00497 -0.00507 -1.11893 D32 1.00339 0.00004 -0.00046 -0.00455 -0.00501 0.99838 D33 3.09893 -0.00010 -0.00030 -0.00540 -0.00570 3.09323 D34 0.97710 0.00001 -0.00013 -0.00473 -0.00487 0.97223 D35 3.09434 0.00007 -0.00049 -0.00431 -0.00480 3.08954 D36 -1.09330 -0.00007 -0.00033 -0.00517 -0.00550 -1.09880 D37 3.06649 0.00000 -0.00022 -0.00525 -0.00547 3.06102 D38 -1.09945 0.00006 -0.00058 -0.00483 -0.00541 -1.10486 D39 0.99609 -0.00008 -0.00042 -0.00568 -0.00610 0.98999 Item Value Threshold Converged? Maximum Force 0.001355 0.000015 NO RMS Force 0.000185 0.000010 NO Maximum Displacement 0.028630 0.000060 NO RMS Displacement 0.006347 0.000040 NO Predicted change in Energy=-1.283171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162587 0.144241 0.043378 2 1 0 -2.783339 -0.878192 0.071167 3 1 0 -2.777568 0.656070 -0.838790 4 1 0 -4.252936 0.138440 0.018509 5 6 0 -1.198569 0.863703 1.349293 6 1 0 -0.890293 1.394937 2.248583 7 1 0 -0.852919 -0.170947 1.377289 8 1 0 -0.795599 1.362681 0.467952 9 6 0 -3.298488 0.169030 2.519414 10 1 0 -4.381455 0.231177 2.386734 11 1 0 -2.966771 -0.872023 2.460230 12 6 0 -3.192633 2.304061 1.242426 13 1 0 -2.734052 2.814219 0.395274 14 1 0 -4.277699 2.299851 1.132978 15 1 0 -2.914453 2.784593 2.178858 16 7 0 -2.700926 0.877720 1.272153 17 8 0 -2.930409 0.823465 3.669458 18 1 0 -2.235449 0.344811 4.141427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090858 0.000000 3 H 1.090150 1.783820 0.000000 4 H 1.090648 1.787744 1.783146 0.000000 5 C 2.465848 2.679421 2.706299 3.409713 0.000000 6 H 3.404481 3.673129 3.693184 4.226036 1.089021 7 H 2.685746 2.435708 3.049465 3.674523 1.091219 8 H 2.695829 3.021600 2.476909 3.695124 1.090012 9 C 2.479887 2.712188 3.433088 2.677019 2.502281 10 H 2.642824 3.024322 3.627257 2.373522 3.406925 11 H 2.629128 2.396103 3.640659 2.938921 2.715413 12 C 2.470515 3.415568 2.686934 2.704095 2.462182 13 H 2.726950 3.706936 2.486446 3.099799 2.659393 14 H 2.660331 3.668857 2.973261 2.431944 3.404461 15 H 3.404895 4.227949 3.695342 3.668892 2.705966 16 N 1.503666 2.128940 2.123931 2.127649 1.504401 17 O 3.696446 3.983085 4.513943 3.943065 2.895523 18 H 4.206403 4.285200 5.019296 4.594703 3.023306 6 7 8 9 10 6 H 0.000000 7 H 1.792357 0.000000 8 H 1.783439 1.783871 0.000000 9 C 2.715805 2.720449 3.449312 0.000000 10 H 3.682613 3.692053 4.221421 1.092833 0.000000 11 H 3.081504 2.476417 3.698252 1.094226 1.795489 12 C 2.672009 3.408536 2.689197 2.490032 2.649450 13 H 2.974654 3.662544 2.422776 3.439125 3.654033 14 H 3.679397 4.230089 3.666820 2.724235 2.421174 15 H 2.456263 3.691566 3.072226 2.665452 2.952159 16 N 2.121161 2.127414 2.124194 1.554021 2.117661 17 O 2.550987 3.249440 3.885590 1.373452 2.025271 18 H 2.548542 3.133346 4.074757 1.947275 2.774384 11 12 13 14 15 11 H 0.000000 12 C 3.409042 0.000000 13 H 4.231617 1.090058 0.000000 14 H 3.679799 1.090580 1.786513 0.000000 15 H 3.667799 1.088669 1.792930 1.785296 0.000000 16 N 2.131620 1.509009 2.126039 2.127919 2.122233 17 O 2.082843 2.855067 3.836918 3.229340 2.463364 18 H 2.200441 3.627543 4.514449 4.128406 3.203945 16 17 18 16 N 0.000000 17 O 2.408874 0.000000 18 H 2.955232 0.966868 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): 4.5518871 2.6787248 2.6718394 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8562317263 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= 0.000007 -0.000907 0.003018 Rot= 1.000000 -0.000198 0.000283 0.000081 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394705738 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000009201 -0.000068740 -0.000010762 2 1 -0.000001544 0.000009939 0.000003124 3 1 0.000001286 0.000045765 0.000015702 4 1 -0.000017742 0.000014413 0.000017676 5 6 -0.000004653 -0.000018314 0.000022813 6 1 -0.000032666 0.000009007 0.000004563 7 1 -0.000020923 -0.000007952 -0.000009639 8 1 0.000020142 0.000003064 -0.000031079 9 6 0.000114615 0.000058366 -0.000339261 10 1 -0.000031855 -0.000013021 0.000014369 11 1 -0.000063043 0.000027814 0.000036734 12 6 -0.000075231 -0.000016516 0.000016788 13 1 0.000018368 0.000056691 0.000013935 14 1 0.000014311 -0.000020158 -0.000029147 15 1 0.000058268 0.000011160 0.000033305 16 7 -0.000040814 -0.000139607 0.000352799 17 8 0.000074120 -0.000029413 -0.000032978 18 1 -0.000021840 0.000077505 -0.000078940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352799 RMS 0.000078552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405346 RMS 0.000062868 Search for a local minimum. Step number 33 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 DE= -1.53D-05 DEPred=-1.28D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9523D-01 Trust test= 1.19D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00241 0.00328 0.00398 0.00539 Eigenvalues --- 0.04389 0.04886 0.04979 0.05649 0.05662 Eigenvalues --- 0.05779 0.05800 0.05842 0.05882 0.05945 Eigenvalues --- 0.06153 0.09581 0.13260 0.13617 0.14651 Eigenvalues --- 0.15186 0.15348 0.15978 0.15998 0.16028 Eigenvalues --- 0.16105 0.16166 0.16374 0.17073 0.18328 Eigenvalues --- 0.20495 0.27004 0.28038 0.28800 0.33462 Eigenvalues --- 0.35050 0.36267 0.37127 0.37224 0.37230 Eigenvalues --- 0.37233 0.37238 0.37242 0.37278 0.37373 Eigenvalues --- 0.37506 0.42999 0.57123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-7.12299728D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22785 -0.23239 0.00454 Iteration 1 RMS(Cart)= 0.00245019 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06142 -0.00001 0.00005 -0.00005 0.00000 2.06142 R2 2.06008 0.00001 0.00002 -0.00001 0.00002 2.06010 R3 2.06103 0.00001 0.00006 0.00000 0.00006 2.06108 R4 2.84152 -0.00002 0.00030 -0.00017 0.00012 2.84164 R5 2.05795 0.00000 0.00002 -0.00003 -0.00001 2.05794 R6 2.06211 0.00000 0.00007 -0.00004 0.00003 2.06213 R7 2.05982 0.00003 0.00002 0.00006 0.00008 2.05991 R8 2.84291 -0.00004 0.00000 -0.00008 -0.00008 2.84283 R9 2.06516 0.00003 0.00006 0.00000 0.00006 2.06522 R10 2.06779 -0.00005 0.00009 -0.00016 -0.00007 2.06771 R11 2.93667 -0.00041 -0.00080 -0.00097 -0.00177 2.93490 R12 2.59545 -0.00005 -0.00001 0.00010 0.00009 2.59554 R13 2.05991 0.00002 0.00001 0.00004 0.00006 2.05997 R14 2.06090 -0.00001 0.00008 -0.00008 0.00000 2.06090 R15 2.05729 0.00004 0.00001 0.00008 0.00009 2.05738 R16 2.85161 0.00002 -0.00011 0.00034 0.00023 2.85184 R17 1.82712 -0.00010 0.00021 -0.00026 -0.00004 1.82707 A1 1.91546 0.00003 -0.00005 0.00034 0.00030 1.91576 A2 1.92108 0.00001 -0.00001 0.00019 0.00019 1.92126 A3 1.90672 0.00000 -0.00004 0.00004 0.00000 1.90672 A4 1.91466 0.00003 -0.00012 0.00019 0.00007 1.91473 A5 1.90057 -0.00005 0.00024 -0.00055 -0.00031 1.90026 A6 1.90516 -0.00002 -0.00003 -0.00023 -0.00026 1.90490 A7 1.93015 0.00003 -0.00029 0.00044 0.00015 1.93030 A8 1.91743 0.00002 0.00001 0.00009 0.00010 1.91753 A9 1.89704 -0.00005 0.00012 -0.00036 -0.00024 1.89681 A10 1.91525 0.00000 -0.00023 0.00018 -0.00005 1.91520 A11 1.90337 -0.00002 0.00025 -0.00038 -0.00013 1.90324 A12 1.90019 0.00002 0.00014 0.00002 0.00016 1.90034 A13 1.92618 -0.00005 0.00005 -0.00039 -0.00034 1.92584 A14 1.83141 0.00011 -0.00002 0.00089 0.00087 1.83228 A15 1.91786 0.00006 -0.00082 -0.00005 -0.00087 1.91699 A16 1.84824 0.00012 0.00017 0.00081 0.00098 1.84921 A17 2.00136 0.00007 0.00007 -0.00032 -0.00025 2.00110 A18 1.93018 -0.00030 0.00060 -0.00081 -0.00021 1.92997 A19 1.92025 -0.00001 -0.00010 0.00006 -0.00003 1.92021 A20 1.93308 -0.00003 0.00010 -0.00034 -0.00024 1.93284 A21 1.89716 0.00007 0.00007 0.00035 0.00041 1.89757 A22 1.92012 0.00004 -0.00014 0.00044 0.00031 1.92042 A23 1.89920 -0.00003 0.00022 -0.00039 -0.00017 1.89903 A24 1.89337 -0.00004 -0.00015 -0.00013 -0.00028 1.89309 A25 1.92193 -0.00001 0.00007 -0.00025 -0.00018 1.92175 A26 1.89164 0.00001 0.00017 0.00001 0.00019 1.89182 A27 1.92296 0.00002 0.00003 -0.00002 0.00001 1.92297 A28 1.91623 0.00000 -0.00003 0.00025 0.00022 1.91644 A29 1.91264 0.00001 -0.00006 -0.00007 -0.00013 1.91251 A30 1.89818 -0.00003 -0.00019 0.00009 -0.00010 1.89808 A31 1.94494 0.00001 0.00036 -0.00031 0.00005 1.94500 D1 1.01118 -0.00001 -0.00175 -0.00080 -0.00255 1.00862 D2 -1.08522 -0.00001 -0.00186 -0.00096 -0.00283 -1.08804 D3 3.12294 0.00001 -0.00175 -0.00107 -0.00283 3.12011 D4 -1.08065 -0.00002 -0.00182 -0.00092 -0.00273 -1.08338 D5 3.10615 -0.00002 -0.00193 -0.00108 -0.00301 3.10314 D6 1.03111 0.00000 -0.00182 -0.00119 -0.00301 1.02811 D7 3.11261 0.00000 -0.00180 -0.00069 -0.00249 3.11013 D8 1.01622 -0.00001 -0.00191 -0.00084 -0.00276 1.01346 D9 -1.05881 0.00001 -0.00180 -0.00095 -0.00276 -1.06157 D10 -3.13599 0.00000 -0.00093 -0.00238 -0.00331 -3.13930 D11 -1.05453 0.00002 -0.00069 -0.00237 -0.00306 -1.05758 D12 1.02926 -0.00002 -0.00098 -0.00215 -0.00312 1.02614 D13 -1.03044 0.00000 -0.00105 -0.00229 -0.00335 -1.03378 D14 1.05103 0.00001 -0.00081 -0.00228 -0.00309 1.04794 D15 3.13482 -0.00002 -0.00110 -0.00206 -0.00316 3.13166 D16 1.05892 0.00000 -0.00110 -0.00229 -0.00339 1.05553 D17 3.14039 0.00001 -0.00086 -0.00227 -0.00313 3.13725 D18 -1.05901 -0.00002 -0.00115 -0.00205 -0.00320 -1.06221 D19 -1.04905 -0.00002 -0.00092 -0.00055 -0.00147 -1.05052 D20 3.13418 -0.00002 -0.00109 -0.00040 -0.00149 3.13269 D21 1.04157 -0.00001 -0.00089 -0.00052 -0.00141 1.04016 D22 0.98893 0.00002 -0.00080 -0.00023 -0.00103 0.98790 D23 -1.11102 0.00002 -0.00097 -0.00008 -0.00105 -1.11207 D24 3.07955 0.00003 -0.00077 -0.00020 -0.00097 3.07859 D25 -3.11623 0.00000 -0.00024 -0.00059 -0.00083 -3.11706 D26 1.06700 -0.00001 -0.00042 -0.00044 -0.00086 1.06615 D27 -1.02561 0.00001 -0.00022 -0.00055 -0.00077 -1.02638 D28 2.45214 0.00005 0.00726 -0.00030 0.00696 2.45910 D29 0.27080 0.00002 0.00781 0.00051 0.00832 0.27912 D30 -1.81730 0.00004 0.00710 0.00028 0.00738 -1.80991 D31 -1.11893 -0.00002 -0.00114 -0.00197 -0.00310 -1.12203 D32 0.99838 -0.00001 -0.00107 -0.00234 -0.00341 0.99498 D33 3.09323 -0.00002 -0.00125 -0.00203 -0.00328 3.08995 D34 0.97223 -0.00001 -0.00109 -0.00191 -0.00300 0.96923 D35 3.08954 0.00000 -0.00102 -0.00229 -0.00330 3.08624 D36 -1.09880 -0.00001 -0.00120 -0.00197 -0.00317 -1.10197 D37 3.06102 0.00000 -0.00121 -0.00168 -0.00289 3.05813 D38 -1.10486 0.00001 -0.00114 -0.00205 -0.00319 -1.10805 D39 0.98999 0.00000 -0.00132 -0.00174 -0.00306 0.98692 Item Value Threshold Converged? Maximum Force 0.000405 0.000015 NO RMS Force 0.000063 0.000010 NO Maximum Displacement 0.008483 0.000060 NO RMS Displacement 0.002450 0.000040 NO Predicted change in Energy=-1.164097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162503 0.144199 0.043302 2 1 0 -2.781056 -0.877454 0.069608 3 1 0 -2.779396 0.658153 -0.838471 4 1 0 -4.252895 0.136310 0.019644 5 6 0 -1.198943 0.863216 1.349895 6 1 0 -0.890917 1.397100 2.247692 7 1 0 -0.853657 -0.171481 1.381052 8 1 0 -0.795566 1.359400 0.467109 9 6 0 -3.299010 0.169080 2.518755 10 1 0 -4.382093 0.232339 2.387284 11 1 0 -2.968891 -0.872460 2.459937 12 6 0 -3.192713 2.303890 1.242911 13 1 0 -2.731412 2.815446 0.398042 14 1 0 -4.277412 2.299771 1.129891 15 1 0 -2.917309 2.783036 2.180929 16 7 0 -2.701246 0.877336 1.272513 17 8 0 -2.930166 0.822950 3.668932 18 1 0 -2.230960 0.347003 4.137308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090857 0.000000 3 H 1.090158 1.784013 0.000000 4 H 1.090677 1.787883 1.783223 0.000000 5 C 2.465713 2.678087 2.707182 3.409485 0.000000 6 H 3.404291 3.672910 3.692804 4.225717 1.089013 7 H 2.687006 2.435806 3.053367 3.674641 1.091233 8 H 2.694201 3.017233 2.476261 3.694496 1.090056 9 C 2.479339 2.713270 3.432224 2.675169 2.501667 10 H 2.643750 3.027636 3.627044 2.373106 3.406850 11 H 2.628917 2.397703 3.641179 2.936208 2.716152 12 C 2.470676 3.415706 2.685411 2.705322 2.462135 13 H 2.728963 3.707808 2.487002 3.104169 2.658136 14 H 2.658983 3.668520 2.968739 2.431834 3.404272 15 H 3.404854 4.227934 3.694716 3.668801 2.707233 16 N 1.503732 2.129000 2.123772 2.127538 1.504361 17 O 3.695927 3.983559 4.512934 3.941876 2.894251 18 H 4.203544 4.283466 5.015574 4.592142 3.016820 6 7 8 9 10 6 H 0.000000 7 H 1.792455 0.000000 8 H 1.783532 1.783890 0.000000 9 C 2.716693 2.718474 3.448673 0.000000 10 H 3.682996 3.691264 4.221435 1.092865 0.000000 11 H 3.084465 2.475798 3.698095 1.094187 1.795271 12 C 2.670228 3.408478 2.690770 2.489275 2.648685 13 H 2.969904 3.662513 2.423291 3.438436 3.654350 14 H 3.678674 4.229925 3.666992 2.725080 2.422039 15 H 2.455920 3.691562 3.076640 2.663191 2.948598 16 N 2.120947 2.127294 2.124306 1.553083 2.117541 17 O 2.551100 3.245794 3.885353 1.373498 2.024730 18 H 2.543436 3.124537 4.068865 1.947331 2.775447 11 12 13 14 15 11 H 0.000000 12 C 3.408878 0.000000 13 H 4.231839 1.090088 0.000000 14 H 3.680259 1.090579 1.786516 0.000000 15 H 3.666491 1.088717 1.792845 1.785527 0.000000 16 N 2.131524 1.509130 2.126471 2.127901 2.122168 17 O 2.082686 2.854416 3.835135 3.231532 2.460947 18 H 2.201183 3.623797 4.508411 4.128659 3.198867 16 17 18 16 N 0.000000 17 O 2.407942 0.000000 18 H 2.951181 0.966846 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): 4.5523246 2.6799773 2.6731761 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8934385337 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000139 -0.000297 0.000043 Rot= 1.000000 -0.000048 0.000018 0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706917 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 -0.000008866 -0.000008247 -0.000006617 2 1 -0.000012179 0.000013027 -0.000001124 3 1 -0.000007305 0.000006332 0.000002742 4 1 0.000002497 -0.000001294 -0.000004603 5 6 0.000013456 -0.000026836 0.000036365 6 1 0.000014690 0.000001265 -0.000004808 7 1 -0.000003119 0.000002720 -0.000010074 8 1 -0.000005226 0.000001613 0.000003301 9 6 0.000002746 0.000023259 -0.000016250 10 1 0.000007400 -0.000006412 -0.000021655 11 1 -0.000013385 0.000002042 -0.000028326 12 6 -0.000063729 0.000002936 0.000024381 13 1 0.000015227 -0.000000364 0.000007209 14 1 0.000015336 -0.000003042 -0.000006273 15 1 0.000027776 0.000000989 0.000005679 16 7 -0.000013004 -0.000023934 0.000003599 17 8 0.000073424 -0.000009370 0.000040701 18 1 -0.000045741 0.000025315 -0.000024248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073424 RMS 0.000020582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066436 RMS 0.000013458 Search for a local minimum. Step number 34 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= -1.18D-06 DEPred=-1.16D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.3095D-02 Trust test= 1.01D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00243 0.00334 0.00419 0.00553 Eigenvalues --- 0.04424 0.04884 0.05002 0.05656 0.05668 Eigenvalues --- 0.05776 0.05805 0.05839 0.05864 0.05949 Eigenvalues --- 0.06176 0.09571 0.13299 0.13626 0.14631 Eigenvalues --- 0.15175 0.15386 0.15974 0.15980 0.16032 Eigenvalues --- 0.16130 0.16187 0.16440 0.17019 0.18353 Eigenvalues --- 0.19375 0.26631 0.27968 0.28902 0.32453 Eigenvalues --- 0.35170 0.36231 0.37072 0.37226 0.37226 Eigenvalues --- 0.37231 0.37241 0.37262 0.37268 0.37354 Eigenvalues --- 0.37473 0.43209 0.56313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 RFO step: Lambda=-3.52223776D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98879 0.02193 -0.01457 0.00385 Iteration 1 RMS(Cart)= 0.00033259 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06142 -0.00001 0.00000 -0.00003 -0.00003 2.06139 R2 2.06010 0.00000 0.00000 -0.00001 -0.00001 2.06009 R3 2.06108 -0.00001 0.00000 -0.00001 -0.00001 2.06107 R4 2.84164 0.00001 -0.00001 0.00010 0.00009 2.84173 R5 2.05794 0.00000 0.00000 0.00000 0.00000 2.05793 R6 2.06213 -0.00001 0.00000 -0.00002 -0.00002 2.06211 R7 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R8 2.84283 0.00002 0.00002 0.00010 0.00012 2.84295 R9 2.06522 -0.00001 0.00000 0.00000 0.00001 2.06522 R10 2.06771 0.00000 0.00000 -0.00001 -0.00001 2.06770 R11 2.93490 -0.00007 0.00004 -0.00042 -0.00038 2.93452 R12 2.59554 0.00003 -0.00006 0.00022 0.00016 2.59570 R13 2.05997 0.00000 0.00000 0.00001 0.00000 2.05997 R14 2.06090 -0.00001 0.00000 -0.00003 -0.00003 2.06086 R15 2.05738 0.00001 0.00000 0.00002 0.00002 2.05740 R16 2.85184 0.00000 0.00000 0.00006 0.00006 2.85190 R17 1.82707 -0.00006 -0.00002 -0.00008 -0.00010 1.82697 A1 1.91576 0.00000 -0.00001 0.00004 0.00003 1.91579 A2 1.92126 -0.00001 -0.00001 -0.00004 -0.00005 1.92121 A3 1.90672 0.00000 0.00001 -0.00004 -0.00002 1.90670 A4 1.91473 0.00000 0.00000 -0.00002 -0.00002 1.91471 A5 1.90026 0.00000 -0.00001 0.00002 0.00001 1.90028 A6 1.90490 0.00001 0.00001 0.00004 0.00005 1.90495 A7 1.93030 0.00000 0.00001 0.00006 0.00007 1.93036 A8 1.91753 -0.00001 -0.00001 -0.00003 -0.00004 1.91749 A9 1.89681 0.00002 0.00001 0.00009 0.00010 1.89690 A10 1.91520 0.00000 0.00000 -0.00001 -0.00001 1.91519 A11 1.90324 0.00000 0.00000 0.00001 0.00001 1.90325 A12 1.90034 -0.00001 0.00000 -0.00012 -0.00012 1.90022 A13 1.92584 0.00000 -0.00004 -0.00012 -0.00016 1.92568 A14 1.83228 -0.00001 -0.00003 -0.00004 -0.00007 1.83221 A15 1.91699 0.00002 -0.00001 0.00023 0.00022 1.91722 A16 1.84921 -0.00001 -0.00002 -0.00001 -0.00003 1.84919 A17 2.00110 0.00002 0.00007 0.00006 0.00013 2.00123 A18 1.92997 -0.00002 0.00003 -0.00015 -0.00012 1.92985 A19 1.92021 0.00001 0.00001 0.00004 0.00005 1.92027 A20 1.93284 0.00000 0.00000 -0.00010 -0.00010 1.93274 A21 1.89757 -0.00001 -0.00001 -0.00009 -0.00010 1.89747 A22 1.92042 0.00002 0.00001 0.00021 0.00022 1.92064 A23 1.89903 0.00000 0.00000 0.00001 0.00001 1.89904 A24 1.89309 -0.00001 0.00000 -0.00008 -0.00008 1.89301 A25 1.92175 0.00000 0.00002 0.00005 0.00008 1.92183 A26 1.89182 0.00001 0.00000 0.00007 0.00007 1.89189 A27 1.92297 0.00000 0.00002 -0.00001 0.00001 1.92298 A28 1.91644 -0.00001 -0.00001 -0.00005 -0.00006 1.91639 A29 1.91251 0.00001 0.00002 0.00004 0.00006 1.91257 A30 1.89808 -0.00001 -0.00004 -0.00012 -0.00016 1.89792 A31 1.94500 0.00001 0.00006 0.00000 0.00006 1.94505 D1 1.00862 0.00000 -0.00002 -0.00062 -0.00064 1.00799 D2 -1.08804 0.00000 -0.00001 -0.00064 -0.00065 -1.08870 D3 3.12011 0.00001 0.00004 -0.00054 -0.00050 3.11961 D4 -1.08338 -0.00001 -0.00001 -0.00066 -0.00067 -1.08405 D5 3.10314 0.00000 -0.00001 -0.00068 -0.00069 3.10245 D6 1.02811 0.00001 0.00004 -0.00058 -0.00054 1.02757 D7 3.11013 -0.00001 -0.00001 -0.00067 -0.00068 3.10944 D8 1.01346 0.00000 -0.00001 -0.00069 -0.00070 1.01276 D9 -1.06157 0.00001 0.00004 -0.00059 -0.00055 -1.06212 D10 -3.13930 0.00000 0.00009 0.00000 0.00009 -3.13922 D11 -1.05758 0.00000 0.00009 0.00009 0.00018 -1.05740 D12 1.02614 -0.00001 0.00004 -0.00005 -0.00001 1.02612 D13 -1.03378 0.00001 0.00010 0.00013 0.00023 -1.03355 D14 1.04794 0.00001 0.00010 0.00023 0.00032 1.04826 D15 3.13166 0.00000 0.00005 0.00008 0.00013 3.13179 D16 1.05553 0.00000 0.00010 0.00005 0.00015 1.05568 D17 3.13725 0.00001 0.00010 0.00015 0.00024 3.13750 D18 -1.06221 -0.00001 0.00005 0.00000 0.00005 -1.06216 D19 -1.05052 0.00001 -0.00003 -0.00018 -0.00021 -1.05074 D20 3.13269 0.00001 -0.00005 -0.00026 -0.00031 3.13237 D21 1.04016 0.00001 -0.00004 -0.00022 -0.00026 1.03990 D22 0.98790 -0.00001 -0.00010 -0.00034 -0.00044 0.98747 D23 -1.11207 -0.00001 -0.00012 -0.00042 -0.00054 -1.11261 D24 3.07859 -0.00001 -0.00011 -0.00037 -0.00048 3.07811 D25 -3.11706 0.00000 -0.00002 -0.00036 -0.00038 -3.11744 D26 1.06615 0.00000 -0.00003 -0.00044 -0.00048 1.06567 D27 -1.02638 0.00000 -0.00002 -0.00039 -0.00042 -1.02680 D28 2.45910 0.00001 0.00042 -0.00147 -0.00105 2.45805 D29 0.27912 -0.00002 0.00043 -0.00154 -0.00111 0.27800 D30 -1.80991 0.00000 0.00039 -0.00147 -0.00108 -1.81099 D31 -1.12203 -0.00001 -0.00001 -0.00029 -0.00029 -1.12233 D32 0.99498 0.00000 0.00005 -0.00020 -0.00015 0.99482 D33 3.08995 -0.00001 0.00002 -0.00030 -0.00029 3.08966 D34 0.96923 -0.00001 0.00000 -0.00028 -0.00028 0.96895 D35 3.08624 0.00000 0.00005 -0.00019 -0.00014 3.08610 D36 -1.10197 -0.00001 0.00002 -0.00029 -0.00027 -1.10225 D37 3.05813 0.00001 0.00000 -0.00007 -0.00007 3.05806 D38 -1.10805 0.00001 0.00006 0.00002 0.00008 -1.10797 D39 0.98692 0.00001 0.00003 -0.00008 -0.00006 0.98687 Item Value Threshold Converged? Maximum Force 0.000066 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.001291 0.000060 NO RMS Displacement 0.000333 0.000040 NO Predicted change in Energy=-5.821469D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162527 0.144098 0.043287 2 1 0 -2.780582 -0.877356 0.069368 3 1 0 -2.779954 0.658360 -0.838533 4 1 0 -4.252914 0.135627 0.019917 5 6 0 -1.198893 0.863187 1.350025 6 1 0 -0.890847 1.397030 2.247836 7 1 0 -0.853600 -0.171500 1.381042 8 1 0 -0.795563 1.359467 0.467277 9 6 0 -3.298973 0.169335 2.518674 10 1 0 -4.382048 0.232881 2.387245 11 1 0 -2.969286 -0.872328 2.459711 12 6 0 -3.192813 2.303866 1.242905 13 1 0 -2.731291 2.815431 0.398160 14 1 0 -4.277469 2.299696 1.129642 15 1 0 -2.917416 2.782949 2.180968 16 7 0 -2.701252 0.877311 1.272504 17 8 0 -2.929578 0.823192 3.668782 18 1 0 -2.231140 0.346590 4.137528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 H 1.090153 1.784015 0.000000 4 H 1.090671 1.787831 1.783199 0.000000 5 C 2.465869 2.677930 2.707673 3.409630 0.000000 6 H 3.404469 3.672826 3.693241 4.225903 1.089012 7 H 2.687068 2.435566 3.053853 3.674551 1.091222 8 H 2.694330 3.016954 2.476792 3.694753 1.090052 9 C 2.479273 2.713556 3.432108 2.674870 2.501500 10 H 2.643720 3.028180 3.626759 2.372842 3.406697 11 H 2.628606 2.397786 3.641053 2.935349 2.716193 12 C 2.470749 3.415742 2.685242 2.705693 2.462265 13 H 2.729088 3.707723 2.486912 3.104795 2.658110 14 H 2.658922 3.668584 2.968206 2.432137 3.404373 15 H 3.404893 4.227932 3.694612 3.669062 2.707263 16 N 1.503779 2.129011 2.123820 2.127611 1.504423 17 O 3.695896 3.983697 4.512809 3.941850 2.893700 18 H 4.203724 4.283673 5.015932 4.592036 3.017048 6 7 8 9 10 6 H 0.000000 7 H 1.792486 0.000000 8 H 1.783502 1.783871 0.000000 9 C 2.716552 2.718497 3.448435 0.000000 10 H 3.682819 3.691330 4.221178 1.092869 0.000000 11 H 3.084604 2.476049 3.698077 1.094181 1.795170 12 C 2.670447 3.408583 2.690780 2.488992 2.648163 13 H 2.969916 3.662450 2.423149 3.438120 3.653905 14 H 3.678909 4.229999 3.666937 2.724941 2.421616 15 H 2.456059 3.691610 3.076572 2.662820 2.947973 16 N 2.121072 2.127347 2.124268 1.552881 2.117313 17 O 2.550451 3.245435 3.884745 1.373583 2.024962 18 H 2.543765 3.124780 4.069096 1.947402 2.775396 11 12 13 14 15 11 H 0.000000 12 C 3.408635 0.000000 13 H 4.231572 1.090090 0.000000 14 H 3.679968 1.090561 1.786537 0.000000 15 H 3.666257 1.088728 1.792792 1.785655 0.000000 16 N 2.131324 1.509161 2.126426 2.127921 2.122143 17 O 2.082838 2.854219 3.834749 3.231734 2.460566 18 H 2.201292 3.624167 4.508681 4.129099 3.199211 16 17 18 16 N 0.000000 17 O 2.407739 0.000000 18 H 2.951446 0.966792 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): 4.5523305 2.6801769 2.6734074 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8977486075 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000057 -0.000073 -0.000290 Rot= 1.000000 0.000022 -0.000031 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706970 A.U. after 6 cycles NFock= 6 Conv=0.79D-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 0.000006128 0.000004047 0.000008413 2 1 -0.000006109 0.000003469 -0.000001288 3 1 -0.000001218 0.000007868 0.000003263 4 1 -0.000003161 0.000007390 0.000002026 5 6 -0.000004884 -0.000004476 -0.000005452 6 1 0.000000041 -0.000003829 -0.000002545 7 1 -0.000005436 -0.000003431 -0.000004370 8 1 0.000001850 -0.000001126 -0.000001322 9 6 0.000000542 0.000001793 0.000010404 10 1 0.000002826 -0.000000330 0.000007879 11 1 -0.000005106 -0.000001905 0.000000313 12 6 -0.000003161 0.000003738 0.000004677 13 1 0.000005021 0.000005122 0.000003622 14 1 0.000007373 0.000000692 0.000000609 15 1 0.000008811 0.000000203 0.000002156 16 7 0.000004253 -0.000000632 -0.000005315 17 8 0.000001020 -0.000012779 -0.000013868 18 1 -0.000008790 -0.000005813 -0.000009202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013868 RMS 0.000005338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025387 RMS 0.000004613 Search for a local minimum. Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 DE= -5.29D-08 DEPred=-5.82D-08 R= 9.09D-01 Trust test= 9.09D-01 RLast= 3.11D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00245 0.00328 0.00406 0.00542 Eigenvalues --- 0.04423 0.04886 0.05146 0.05539 0.05668 Eigenvalues --- 0.05772 0.05807 0.05833 0.05858 0.05963 Eigenvalues --- 0.06065 0.09518 0.13369 0.13621 0.14613 Eigenvalues --- 0.15179 0.15425 0.15889 0.15987 0.16032 Eigenvalues --- 0.16117 0.16179 0.16553 0.17062 0.18423 Eigenvalues --- 0.22029 0.27669 0.28148 0.30072 0.32282 Eigenvalues --- 0.35195 0.36235 0.37003 0.37221 0.37230 Eigenvalues --- 0.37234 0.37242 0.37262 0.37287 0.37349 Eigenvalues --- 0.37584 0.43462 0.55379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.38333670D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94194 0.10016 -0.06189 0.01954 0.00024 Iteration 1 RMS(Cart)= 0.00007448 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06139 0.00000 0.00000 0.00000 0.00000 2.06138 R2 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R3 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R4 2.84173 -0.00002 -0.00003 -0.00003 -0.00006 2.84167 R5 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R6 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.84295 -0.00001 -0.00001 -0.00002 -0.00003 2.84292 R9 2.06522 0.00000 0.00000 -0.00001 -0.00001 2.06521 R10 2.06770 0.00000 -0.00001 0.00001 0.00000 2.06770 R11 2.93452 0.00001 0.00003 -0.00001 0.00001 2.93453 R12 2.59570 -0.00003 -0.00001 -0.00004 -0.00005 2.59564 R13 2.05997 0.00000 0.00000 0.00001 0.00001 2.05998 R14 2.06086 0.00000 -0.00001 0.00000 -0.00001 2.06085 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.85190 0.00000 0.00002 -0.00002 0.00000 2.85190 R17 1.82697 -0.00001 -0.00002 0.00000 -0.00002 1.82695 A1 1.91579 0.00000 0.00001 0.00001 0.00003 1.91582 A2 1.92121 0.00000 0.00001 -0.00001 0.00000 1.92121 A3 1.90670 0.00000 0.00001 -0.00001 0.00000 1.90670 A4 1.91471 0.00000 0.00001 -0.00001 0.00001 1.91472 A5 1.90028 -0.00001 -0.00004 0.00001 -0.00002 1.90025 A6 1.90495 0.00000 -0.00001 0.00000 -0.00001 1.90493 A7 1.93036 0.00000 0.00003 -0.00001 0.00002 1.93039 A8 1.91749 0.00000 0.00000 -0.00001 -0.00001 1.91748 A9 1.89690 0.00000 -0.00003 0.00002 -0.00001 1.89690 A10 1.91519 0.00000 0.00002 -0.00002 0.00000 1.91520 A11 1.90325 0.00000 -0.00003 0.00002 -0.00001 1.90323 A12 1.90022 0.00000 0.00000 0.00000 0.00000 1.90022 A13 1.92568 0.00000 -0.00002 0.00000 -0.00002 1.92566 A14 1.83221 0.00001 0.00004 -0.00001 0.00003 1.83224 A15 1.91722 0.00000 0.00002 -0.00003 -0.00001 1.91721 A16 1.84919 0.00000 0.00002 0.00000 0.00002 1.84921 A17 2.00123 0.00000 -0.00001 0.00001 0.00000 2.00123 A18 1.92985 0.00000 -0.00005 0.00003 -0.00003 1.92982 A19 1.92027 0.00000 0.00001 -0.00001 0.00000 1.92026 A20 1.93274 0.00000 -0.00001 -0.00002 -0.00003 1.93271 A21 1.89747 0.00000 0.00002 -0.00001 0.00000 1.89747 A22 1.92064 0.00000 0.00002 0.00004 0.00005 1.92069 A23 1.89904 -0.00001 -0.00003 0.00001 -0.00002 1.89902 A24 1.89301 0.00000 0.00001 -0.00001 0.00000 1.89300 A25 1.92183 0.00000 -0.00002 -0.00001 -0.00003 1.92180 A26 1.89189 0.00000 -0.00001 0.00000 -0.00002 1.89188 A27 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A28 1.91639 0.00000 0.00001 0.00001 0.00003 1.91641 A29 1.91257 0.00000 0.00000 0.00000 0.00000 1.91257 A30 1.89792 0.00000 0.00002 0.00000 0.00002 1.89794 A31 1.94505 -0.00001 -0.00003 -0.00002 -0.00004 1.94501 D1 1.00799 0.00000 0.00009 -0.00009 0.00000 1.00799 D2 -1.08870 0.00000 0.00009 -0.00010 -0.00001 -1.08871 D3 3.11961 0.00000 0.00008 -0.00010 -0.00002 3.11959 D4 -1.08405 0.00000 0.00009 -0.00010 -0.00002 -1.08407 D5 3.10245 0.00000 0.00009 -0.00012 -0.00003 3.10242 D6 1.02757 0.00000 0.00008 -0.00011 -0.00004 1.02753 D7 3.10944 0.00000 0.00010 -0.00010 0.00000 3.10944 D8 1.01276 0.00000 0.00010 -0.00011 -0.00001 1.01275 D9 -1.06212 0.00000 0.00009 -0.00011 -0.00002 -1.06214 D10 -3.13922 0.00000 -0.00005 -0.00001 -0.00005 -3.13927 D11 -1.05740 0.00000 -0.00006 -0.00001 -0.00007 -1.05747 D12 1.02612 0.00000 -0.00004 0.00000 -0.00003 1.02609 D13 -1.03355 0.00000 -0.00004 0.00001 -0.00004 -1.03359 D14 1.04826 0.00000 -0.00006 0.00001 -0.00005 1.04821 D15 3.13179 0.00000 -0.00003 0.00001 -0.00002 3.13177 D16 1.05568 0.00000 -0.00004 0.00000 -0.00004 1.05564 D17 3.13750 0.00000 -0.00005 0.00000 -0.00006 3.13744 D18 -1.06216 0.00000 -0.00003 0.00000 -0.00002 -1.06218 D19 -1.05074 0.00000 0.00003 -0.00010 -0.00007 -1.05080 D20 3.13237 0.00000 0.00005 -0.00009 -0.00004 3.13233 D21 1.03990 0.00000 0.00003 -0.00010 -0.00007 1.03983 D22 0.98747 0.00000 0.00004 -0.00010 -0.00006 0.98740 D23 -1.11261 0.00000 0.00006 -0.00010 -0.00004 -1.11265 D24 3.07811 0.00000 0.00004 -0.00010 -0.00006 3.07804 D25 -3.11744 0.00000 0.00001 -0.00007 -0.00006 -3.11750 D26 1.06567 0.00000 0.00002 -0.00007 -0.00004 1.06563 D27 -1.02680 0.00000 0.00001 -0.00007 -0.00007 -1.02686 D28 2.45805 -0.00001 -0.00025 -0.00003 -0.00028 2.45777 D29 0.27800 0.00000 -0.00024 -0.00001 -0.00025 0.27776 D30 -1.81099 0.00000 -0.00022 -0.00004 -0.00026 -1.81125 D31 -1.12233 0.00000 -0.00001 -0.00009 -0.00010 -1.12243 D32 0.99482 0.00000 -0.00003 -0.00010 -0.00014 0.99469 D33 3.08966 0.00000 -0.00001 -0.00009 -0.00009 3.08957 D34 0.96895 0.00000 -0.00001 -0.00010 -0.00011 0.96883 D35 3.08610 0.00000 -0.00003 -0.00012 -0.00015 3.08595 D36 -1.10225 0.00000 -0.00001 -0.00010 -0.00011 -1.10235 D37 3.05806 0.00000 -0.00001 -0.00006 -0.00006 3.05800 D38 -1.10797 0.00000 -0.00003 -0.00007 -0.00010 -1.10807 D39 0.98687 0.00000 0.00000 -0.00005 -0.00006 0.98681 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000360 0.000060 NO RMS Displacement 0.000074 0.000040 NO Predicted change in Energy=-3.832876D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162508 0.144100 0.043333 2 1 0 -2.780544 -0.877344 0.069422 3 1 0 -2.779954 0.658387 -0.838480 4 1 0 -4.252896 0.135611 0.019984 5 6 0 -1.198900 0.863211 1.349988 6 1 0 -0.890835 1.397115 2.247755 7 1 0 -0.853613 -0.171474 1.381046 8 1 0 -0.795595 1.359449 0.467201 9 6 0 -3.298969 0.169340 2.518686 10 1 0 -4.382044 0.232917 2.387318 11 1 0 -2.969334 -0.872338 2.459716 12 6 0 -3.192815 2.303875 1.242884 13 1 0 -2.731212 2.815457 0.398189 14 1 0 -4.277452 2.299680 1.129502 15 1 0 -2.917477 2.782956 2.180967 16 7 0 -2.701247 0.877324 1.272512 17 8 0 -2.929509 0.823171 3.668755 18 1 0 -2.231241 0.346399 4.137557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090837 0.000000 3 H 1.090152 1.784028 0.000000 4 H 1.090671 1.787831 1.783203 0.000000 5 C 2.465811 2.677869 2.707596 3.409575 0.000000 6 H 3.404412 3.672778 3.693147 4.225850 1.089010 7 H 2.687016 2.435502 3.053809 3.674494 1.091220 8 H 2.694255 3.016868 2.476685 3.694687 1.090054 9 C 2.479240 2.713523 3.432070 2.674813 2.501520 10 H 2.643751 3.028220 3.626774 2.372849 3.406719 11 H 2.628568 2.397743 3.641027 2.935265 2.716260 12 C 2.470722 3.415719 2.685174 2.705665 2.462251 13 H 2.729119 3.707736 2.486902 3.104857 2.658038 14 H 2.658832 3.668513 2.968046 2.432042 3.404342 15 H 3.404861 4.227904 3.694559 3.669009 2.707296 16 N 1.503748 2.128984 2.123774 2.127575 1.504410 17 O 3.695823 3.983608 4.512725 3.941778 2.893664 18 H 4.203671 4.283574 5.015911 4.591941 3.017178 6 7 8 9 10 6 H 0.000000 7 H 1.792496 0.000000 8 H 1.783497 1.783872 0.000000 9 C 2.716604 2.718482 3.448453 0.000000 10 H 3.682848 3.691333 4.221201 1.092864 0.000000 11 H 3.084721 2.476089 3.698125 1.094180 1.795154 12 C 2.670410 3.408563 2.690778 2.489012 2.648181 13 H 2.969777 3.662396 2.423084 3.438137 3.653956 14 H 3.678898 4.229958 3.666880 2.724998 2.421684 15 H 2.456072 3.691620 3.076645 2.662814 2.947921 16 N 2.121054 2.127323 2.124260 1.552888 2.117341 17 O 2.550459 3.245346 3.884730 1.373554 2.024929 18 H 2.544021 3.124805 4.069258 1.947340 2.775278 11 12 13 14 15 11 H 0.000000 12 C 3.408659 0.000000 13 H 4.231599 1.090093 0.000000 14 H 3.679992 1.090555 1.786533 0.000000 15 H 3.666274 1.088728 1.792776 1.785684 0.000000 16 N 2.131347 1.509161 2.126429 2.127904 2.122140 17 O 2.082813 2.854237 3.834726 3.231848 2.460573 18 H 2.201193 3.624289 4.508779 4.129247 3.199371 16 17 18 16 N 0.000000 17 O 2.407699 0.000000 18 H 2.951486 0.966780 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): 4.5523661 2.6802225 2.6734574 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8997344232 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nf511\Desktop\test for N OH\NF_NCH33CH2OH_OPT_input.chk" B after Tr= -0.000004 0.000025 -0.000057 Rot= 1.000000 0.000000 -0.000005 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706973 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 -0.000001381 0.000003491 -0.000000482 2 1 -0.000005575 0.000002579 -0.000003608 3 1 -0.000002510 0.000004381 -0.000000145 4 1 -0.000003096 0.000005852 -0.000000710 5 6 -0.000001016 -0.000002511 -0.000001327 6 1 0.000002078 -0.000005647 -0.000000179 7 1 -0.000002500 -0.000003987 -0.000003089 8 1 0.000000721 -0.000002415 -0.000000678 9 6 -0.000003761 -0.000000253 -0.000002168 10 1 -0.000001312 0.000001120 -0.000000628 11 1 -0.000002934 -0.000001664 -0.000002665 12 6 0.000002146 0.000003207 0.000004289 13 1 0.000003627 0.000002935 0.000003673 14 1 0.000003808 0.000003861 0.000003577 15 1 0.000005283 -0.000000214 0.000003165 16 7 0.000001370 -0.000001339 -0.000001442 17 8 0.000003358 -0.000003813 0.000002676 18 1 0.000001692 -0.000005582 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000002985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003785 RMS 0.000000708 Search for a local minimum. Step number 36 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 DE= -3.70D-09 DEPred=-3.83D-09 R= 9.64D-01 Trust test= 9.64D-01 RLast= 6.17D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 -1 -1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00245 0.00331 0.00403 0.00537 Eigenvalues --- 0.04429 0.04887 0.05176 0.05462 0.05721 Eigenvalues --- 0.05774 0.05803 0.05830 0.05863 0.05939 Eigenvalues --- 0.06038 0.09577 0.13382 0.13642 0.14635 Eigenvalues --- 0.15185 0.15483 0.15767 0.15995 0.16035 Eigenvalues --- 0.16116 0.16180 0.16466 0.17056 0.18365 Eigenvalues --- 0.21767 0.27829 0.28267 0.29391 0.33624 Eigenvalues --- 0.35211 0.36264 0.36912 0.37201 0.37230 Eigenvalues --- 0.37234 0.37240 0.37252 0.37277 0.37355 Eigenvalues --- 0.37556 0.45980 0.55612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-8.47430965D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.86253 0.12758 0.01590 -0.00900 0.00299 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06138 0.00000 0.00000 0.00000 0.00000 2.06138 R2 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R3 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R4 2.84167 0.00000 0.00000 0.00000 0.00000 2.84167 R5 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R6 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R8 2.84292 0.00000 0.00000 0.00000 0.00000 2.84292 R9 2.06521 0.00000 0.00000 0.00000 0.00000 2.06522 R10 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R11 2.93453 0.00000 0.00000 0.00001 0.00001 2.93454 R12 2.59564 0.00000 0.00001 0.00000 0.00001 2.59565 R13 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R14 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.85190 0.00000 0.00000 0.00001 0.00001 2.85191 R17 1.82695 0.00000 0.00000 0.00000 0.00000 1.82695 A1 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A2 1.92121 0.00000 0.00000 -0.00001 0.00000 1.92121 A3 1.90670 0.00000 0.00000 0.00001 0.00001 1.90671 A4 1.91472 0.00000 0.00000 0.00000 0.00000 1.91471 A5 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A6 1.90493 0.00000 0.00000 0.00000 0.00000 1.90494 A7 1.93039 0.00000 0.00000 0.00000 0.00000 1.93038 A8 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A9 1.89690 0.00000 0.00000 0.00001 0.00000 1.89690 A10 1.91520 0.00000 0.00000 0.00000 0.00000 1.91520 A11 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 A12 1.90022 0.00000 0.00000 0.00000 0.00000 1.90023 A13 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A14 1.83224 0.00000 0.00000 0.00000 0.00000 1.83224 A15 1.91721 0.00000 0.00000 0.00001 0.00001 1.91722 A16 1.84921 0.00000 0.00000 0.00000 0.00000 1.84921 A17 2.00123 0.00000 0.00000 0.00000 -0.00001 2.00122 A18 1.92982 0.00000 0.00000 0.00001 0.00000 1.92983 A19 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A20 1.93271 0.00000 0.00000 -0.00001 -0.00001 1.93270 A21 1.89747 0.00000 0.00000 0.00000 0.00000 1.89748 A22 1.92069 0.00000 -0.00001 0.00001 0.00000 1.92070 A23 1.89902 0.00000 0.00000 0.00000 0.00000 1.89901 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89301 A25 1.92180 0.00000 0.00000 0.00000 0.00000 1.92180 A26 1.89188 0.00000 0.00000 0.00000 0.00000 1.89188 A27 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A28 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A29 1.91257 0.00000 0.00000 0.00000 0.00000 1.91256 A30 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A31 1.94501 0.00000 0.00000 0.00001 0.00001 1.94502 D1 1.00799 0.00000 0.00001 0.00000 0.00001 1.00800 D2 -1.08871 0.00000 0.00002 0.00000 0.00001 -1.08869 D3 3.11959 0.00000 0.00002 -0.00001 0.00001 3.11959 D4 -1.08407 0.00000 0.00002 -0.00001 0.00001 -1.08406 D5 3.10242 0.00000 0.00002 -0.00001 0.00001 3.10243 D6 1.02753 0.00000 0.00002 -0.00001 0.00001 1.02754 D7 3.10944 0.00000 0.00002 -0.00001 0.00001 3.10945 D8 1.01275 0.00000 0.00002 -0.00001 0.00001 1.01276 D9 -1.06214 0.00000 0.00002 -0.00001 0.00001 -1.06214 D10 -3.13927 0.00000 0.00000 -0.00001 -0.00001 -3.13928 D11 -1.05747 0.00000 0.00000 -0.00001 -0.00001 -1.05748 D12 1.02609 0.00000 0.00000 -0.00001 -0.00001 1.02608 D13 -1.03359 0.00000 0.00000 -0.00001 -0.00001 -1.03360 D14 1.04821 0.00000 0.00000 -0.00001 -0.00001 1.04819 D15 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13175 D16 1.05564 0.00000 0.00000 -0.00001 -0.00001 1.05563 D17 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13743 D18 -1.06218 0.00000 0.00000 -0.00001 -0.00001 -1.06220 D19 -1.05080 0.00000 0.00001 -0.00001 0.00000 -1.05080 D20 3.13233 0.00000 0.00001 -0.00001 0.00000 3.13233 D21 1.03983 0.00000 0.00001 -0.00001 0.00000 1.03984 D22 0.98740 0.00000 0.00002 -0.00002 0.00000 0.98740 D23 -1.11265 0.00000 0.00002 -0.00002 0.00000 -1.11265 D24 3.07804 0.00000 0.00002 -0.00002 0.00000 3.07804 D25 -3.11750 0.00000 0.00001 -0.00002 -0.00001 -3.11752 D26 1.06563 0.00000 0.00001 -0.00002 -0.00001 1.06562 D27 -1.02686 0.00000 0.00001 -0.00002 -0.00001 -1.02687 D28 2.45777 0.00000 0.00000 0.00002 0.00002 2.45779 D29 0.27776 0.00000 0.00000 0.00002 0.00002 0.27777 D30 -1.81125 0.00000 0.00000 0.00003 0.00003 -1.81122 D31 -1.12243 0.00000 0.00001 -0.00001 0.00000 -1.12242 D32 0.99469 0.00000 0.00001 -0.00001 0.00001 0.99469 D33 3.08957 0.00000 0.00001 -0.00001 0.00000 3.08958 D34 0.96883 0.00000 0.00002 -0.00001 0.00000 0.96883 D35 3.08595 0.00000 0.00002 -0.00001 0.00000 3.08595 D36 -1.10235 0.00000 0.00001 -0.00001 0.00000 -1.10235 D37 3.05800 0.00000 0.00001 0.00000 0.00001 3.05801 D38 -1.10807 0.00000 0.00001 0.00000 0.00001 -1.10806 D39 0.98681 0.00000 0.00001 0.00000 0.00001 0.98682 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.020218D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5037 -DE/DX = 0.0 ! ! R5 R(5,6) 1.089 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R11 R(9,16) 1.5529 -DE/DX = 0.0 ! ! R12 R(9,17) 1.3736 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0774 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.2459 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7053 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8763 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.1447 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.603 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8637 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.6843 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.7327 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0473 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.8748 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3325 -DE/DX = 0.0 ! ! A14 A(10,9,16) 104.9797 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.8481 -DE/DX = 0.0 ! ! A16 A(11,9,16) 105.9519 -DE/DX = 0.0 ! ! A17 A(11,9,17) 114.662 -DE/DX = 0.0 ! ! A18 A(16,9,17) 110.5708 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.023 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.736 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.7172 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0476 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.8057 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.461 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.1111 -DE/DX = 0.0 ! ! A26 A(1,16,9) 108.3966 -DE/DX = 0.0 ! ! A27 A(1,16,12) 110.1786 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.8024 -DE/DX = 0.0 ! ! A29 A(5,16,12) 109.5819 -DE/DX = 0.0 ! ! A30 A(9,16,12) 108.7439 -DE/DX = 0.0 ! ! A31 A(9,17,18) 111.4408 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 57.7535 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -62.3782 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 178.7391 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -62.1125 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 177.7558 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 58.8731 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 178.158 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 58.0263 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -60.8564 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) -179.867 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.5886 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 58.7906 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -59.2205 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 60.0578 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 179.437 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) 60.4838 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 179.7621 -DE/DX = 0.0 ! ! D18 D(8,5,16,12) -60.8586 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) -60.2067 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 179.4692 -DE/DX = 0.0 ! ! D21 D(10,9,16,12) 59.5781 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) 56.574 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -63.7501 -DE/DX = 0.0 ! ! D24 D(11,9,16,12) 176.3588 -DE/DX = 0.0 ! ! D25 D(17,9,16,1) -178.6197 -DE/DX = 0.0 ! ! D26 D(17,9,16,5) 61.0562 -DE/DX = 0.0 ! ! D27 D(17,9,16,12) -58.8349 -DE/DX = 0.0 ! ! D28 D(10,9,17,18) 140.8199 -DE/DX = 0.0 ! ! D29 D(11,9,17,18) 15.9142 -DE/DX = 0.0 ! ! D30 D(16,9,17,18) -103.7769 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -64.3104 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) 56.9914 -DE/DX = 0.0 ! ! D33 D(13,12,16,9) 177.0194 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) 55.51 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 176.8118 -DE/DX = 0.0 ! ! D36 D(14,12,16,9) -63.1601 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 175.2104 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -63.4878 -DE/DX = 0.0 ! ! D39 D(15,12,16,9) 56.5402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162508 0.144100 0.043333 2 1 0 -2.780544 -0.877344 0.069422 3 1 0 -2.779954 0.658387 -0.838480 4 1 0 -4.252896 0.135611 0.019984 5 6 0 -1.198900 0.863211 1.349988 6 1 0 -0.890835 1.397115 2.247755 7 1 0 -0.853613 -0.171474 1.381046 8 1 0 -0.795595 1.359449 0.467201 9 6 0 -3.298969 0.169340 2.518686 10 1 0 -4.382044 0.232917 2.387318 11 1 0 -2.969334 -0.872338 2.459716 12 6 0 -3.192815 2.303875 1.242884 13 1 0 -2.731212 2.815457 0.398189 14 1 0 -4.277452 2.299680 1.129502 15 1 0 -2.917477 2.782956 2.180967 16 7 0 -2.701247 0.877324 1.272512 17 8 0 -2.929509 0.823171 3.668755 18 1 0 -2.231241 0.346399 4.137557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090837 0.000000 3 H 1.090152 1.784028 0.000000 4 H 1.090671 1.787831 1.783203 0.000000 5 C 2.465811 2.677869 2.707596 3.409575 0.000000 6 H 3.404412 3.672778 3.693147 4.225850 1.089010 7 H 2.687016 2.435502 3.053809 3.674494 1.091220 8 H 2.694255 3.016868 2.476685 3.694687 1.090054 9 C 2.479240 2.713523 3.432070 2.674813 2.501520 10 H 2.643751 3.028220 3.626774 2.372849 3.406719 11 H 2.628568 2.397743 3.641027 2.935265 2.716260 12 C 2.470722 3.415719 2.685174 2.705665 2.462251 13 H 2.729119 3.707736 2.486902 3.104857 2.658038 14 H 2.658832 3.668513 2.968046 2.432042 3.404342 15 H 3.404861 4.227904 3.694559 3.669009 2.707296 16 N 1.503748 2.128984 2.123774 2.127575 1.504410 17 O 3.695823 3.983608 4.512725 3.941778 2.893664 18 H 4.203671 4.283574 5.015911 4.591941 3.017178 6 7 8 9 10 6 H 0.000000 7 H 1.792496 0.000000 8 H 1.783497 1.783872 0.000000 9 C 2.716604 2.718482 3.448453 0.000000 10 H 3.682848 3.691333 4.221201 1.092864 0.000000 11 H 3.084721 2.476089 3.698125 1.094180 1.795154 12 C 2.670410 3.408563 2.690778 2.489012 2.648181 13 H 2.969777 3.662396 2.423084 3.438137 3.653956 14 H 3.678898 4.229958 3.666880 2.724998 2.421684 15 H 2.456072 3.691620 3.076645 2.662814 2.947921 16 N 2.121054 2.127323 2.124260 1.552888 2.117341 17 O 2.550459 3.245346 3.884730 1.373554 2.024929 18 H 2.544021 3.124805 4.069258 1.947340 2.775278 11 12 13 14 15 11 H 0.000000 12 C 3.408659 0.000000 13 H 4.231599 1.090093 0.000000 14 H 3.679992 1.090555 1.786533 0.000000 15 H 3.666274 1.088728 1.792776 1.785684 0.000000 16 N 2.131347 1.509161 2.126429 2.127904 2.122140 17 O 2.082813 2.854237 3.834726 3.231848 2.460573 18 H 2.201193 3.624289 4.508779 4.129247 3.199371 16 17 18 16 N 0.000000 17 O 2.407699 0.000000 18 H 2.951486 0.966780 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): 4.5523661 2.6802225 2.6734574 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63751 -10.47074 -10.41273 -10.41099 Alpha occ. eigenvalues -- -10.40422 -1.24406 -1.17542 -0.92493 -0.91954 Alpha occ. eigenvalues -- -0.90385 -0.80330 -0.73461 -0.70801 -0.69720 Alpha occ. eigenvalues -- -0.66950 -0.63559 -0.60348 -0.59485 -0.58371 Alpha occ. eigenvalues -- -0.57760 -0.57478 -0.57245 -0.52927 -0.48765 Alpha virt. eigenvalues -- -0.12462 -0.09722 -0.06806 -0.06444 -0.06158 Alpha virt. eigenvalues -- -0.05050 -0.02880 -0.02509 -0.01885 -0.01184 Alpha virt. eigenvalues -- 0.00015 0.00613 0.01054 0.02312 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07492 0.29056 0.29669 0.30076 Alpha virt. eigenvalues -- 0.31337 0.33233 0.37271 0.42186 0.43037 Alpha virt. eigenvalues -- 0.46478 0.53809 0.54794 0.56263 0.58446 Alpha virt. eigenvalues -- 0.59613 0.62402 0.64442 0.66450 0.66774 Alpha virt. eigenvalues -- 0.68401 0.69454 0.70816 0.72212 0.73157 Alpha virt. eigenvalues -- 0.74010 0.74218 0.75671 0.77512 0.78090 Alpha virt. eigenvalues -- 0.83372 0.89905 0.99070 1.03822 1.06082 Alpha virt. eigenvalues -- 1.19249 1.26033 1.26846 1.27828 1.30602 Alpha virt. eigenvalues -- 1.31468 1.42950 1.43203 1.55144 1.60218 Alpha virt. eigenvalues -- 1.60797 1.62982 1.63718 1.64970 1.65635 Alpha virt. eigenvalues -- 1.68967 1.69911 1.72336 1.82395 1.82525 Alpha virt. eigenvalues -- 1.83682 1.85771 1.86333 1.87868 1.89274 Alpha virt. eigenvalues -- 1.90816 1.91294 1.91733 1.93146 1.93507 Alpha virt. eigenvalues -- 2.05328 2.11106 2.11934 2.14359 2.20417 Alpha virt. eigenvalues -- 2.22413 2.23117 2.27094 2.39932 2.40662 Alpha virt. eigenvalues -- 2.41750 2.44836 2.45100 2.46125 2.47689 Alpha virt. eigenvalues -- 2.48935 2.50525 2.52993 2.63700 2.66905 Alpha virt. eigenvalues -- 2.68463 2.70190 2.73453 2.74441 2.74768 Alpha virt. eigenvalues -- 2.76834 2.81849 2.97619 3.03968 3.04949 Alpha virt. eigenvalues -- 3.06828 3.21008 3.22185 3.22358 3.23875 Alpha virt. eigenvalues -- 3.25601 3.28286 3.31122 3.33335 3.79744 Alpha virt. eigenvalues -- 3.98769 4.31194 4.33445 4.34018 4.34750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920433 0.389137 0.391300 0.389735 -0.042143 0.004101 2 H 0.389137 0.506332 -0.023205 -0.023657 -0.003103 0.000037 3 H 0.391300 -0.023205 0.496928 -0.023125 -0.003456 -0.000054 4 H 0.389735 -0.023657 -0.023125 0.501384 0.004073 -0.000187 5 C -0.042143 -0.003103 -0.003456 0.004073 4.942745 0.386650 6 H 0.004101 0.000037 -0.000054 -0.000187 0.386650 0.498353 7 H -0.003160 0.003272 -0.000343 0.000003 0.387546 -0.023874 8 H -0.002651 -0.000390 0.002954 0.000011 0.392170 -0.021900 9 C -0.035606 -0.003346 0.002797 -0.002558 -0.033128 -0.003718 10 H -0.000506 -0.000400 -0.000247 0.004633 0.004592 0.000223 11 H 0.000322 0.003949 -0.000068 -0.000734 -0.005393 0.000186 12 C -0.043501 0.003939 -0.002446 -0.003396 -0.046632 -0.002814 13 H -0.003296 -0.000008 0.003106 -0.000322 -0.003239 -0.000537 14 H -0.002700 0.000040 -0.000515 0.003238 0.003875 0.000043 15 H 0.003707 -0.000182 0.000006 0.000016 -0.003025 0.003228 16 N 0.232342 -0.029745 -0.027538 -0.029914 0.225010 -0.032484 17 O 0.002112 0.000026 -0.000081 0.000045 -0.000034 0.010509 18 H -0.000082 -0.000013 0.000003 0.000004 0.001979 0.000206 7 8 9 10 11 12 1 C -0.003160 -0.002651 -0.035606 -0.000506 0.000322 -0.043501 2 H 0.003272 -0.000390 -0.003346 -0.000400 0.003949 0.003939 3 H -0.000343 0.002954 0.002797 -0.000247 -0.000068 -0.002446 4 H 0.000003 0.000011 -0.002558 0.004633 -0.000734 -0.003396 5 C 0.387546 0.392170 -0.033128 0.004592 -0.005393 -0.046632 6 H -0.023874 -0.021900 -0.003718 0.000223 0.000186 -0.002814 7 H 0.514768 -0.023168 -0.002099 -0.000034 0.003618 0.003938 8 H -0.023168 0.493669 0.003678 -0.000144 -0.000040 -0.003351 9 C -0.002099 0.003678 4.733956 0.402656 0.386369 -0.039830 10 H -0.000034 -0.000144 0.402656 0.530483 -0.033428 -0.004813 11 H 0.003618 -0.000040 0.386369 -0.033428 0.556340 0.004347 12 C 0.003938 -0.003351 -0.039830 -0.004813 0.004347 4.938210 13 H 0.000048 0.003387 0.003545 -0.000042 -0.000158 0.391096 14 H -0.000202 0.000018 -0.002216 0.003723 -0.000022 0.389076 15 H 0.000015 -0.000310 -0.005783 -0.000236 0.000334 0.389137 16 N -0.030496 -0.028534 0.165764 -0.048955 -0.039570 0.234246 17 O -0.000482 0.000202 0.274833 -0.037698 -0.025109 -0.004412 18 H -0.000044 -0.000018 -0.025508 0.005458 -0.011221 0.000020 13 14 15 16 17 18 1 C -0.003296 -0.002700 0.003707 0.232342 0.002112 -0.000082 2 H -0.000008 0.000040 -0.000182 -0.029745 0.000026 -0.000013 3 H 0.003106 -0.000515 0.000006 -0.027538 -0.000081 0.000003 4 H -0.000322 0.003238 0.000016 -0.029914 0.000045 0.000004 5 C -0.003239 0.003875 -0.003025 0.225010 -0.000034 0.001979 6 H -0.000537 0.000043 0.003228 -0.032484 0.010509 0.000206 7 H 0.000048 -0.000202 0.000015 -0.030496 -0.000482 -0.000044 8 H 0.003387 0.000018 -0.000310 -0.028534 0.000202 -0.000018 9 C 0.003545 -0.002216 -0.005783 0.165764 0.274833 -0.025508 10 H -0.000042 0.003723 -0.000236 -0.048955 -0.037698 0.005458 11 H -0.000158 -0.000022 0.000334 -0.039570 -0.025109 -0.011221 12 C 0.391096 0.389076 0.389137 0.234246 -0.004412 0.000020 13 H 0.505125 -0.024016 -0.022315 -0.029307 0.000074 -0.000005 14 H -0.024016 0.506070 -0.021544 -0.030250 -0.000246 0.000003 15 H -0.022315 -0.021544 0.474102 -0.028626 0.010976 -0.000286 16 N -0.029307 -0.030250 -0.028626 6.963147 -0.062559 0.000472 17 O 0.000074 -0.000246 0.010976 -0.062559 8.022471 0.297580 18 H -0.000005 0.000003 -0.000286 0.000472 0.297580 0.377074 Mulliken charges: 1 1 C -0.199542 2 H 0.177317 3 H 0.183983 4 H 0.180750 5 C -0.208488 6 H 0.182035 7 H 0.170694 8 H 0.184415 9 C 0.180195 10 H 0.174734 11 H 0.160279 12 C -0.202812 13 H 0.176863 14 H 0.175624 15 H 0.200786 16 N -0.403003 17 O -0.488208 18 H 0.354379 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342507 5 C 0.328655 9 C 0.515208 12 C 0.350461 16 N -0.403003 17 O -0.133829 Electronic spatial extent (au): = 2580.0486 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1582 Y= 2.9115 Z= 6.5489 Tot= 14.1134 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2634 YY= -28.8154 ZZ= -19.8830 XY= -7.3873 XZ= -13.3401 YZ= 0.6756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4084 YY= -12.6704 ZZ= -3.7380 XY= -7.3873 XZ= -13.3401 YZ= 0.6756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 173.2236 YYY= -77.1611 ZZZ= -125.0086 XYY= 78.5896 XXY= -7.7365 XXZ= -25.5684 XZZ= 74.8214 YZZ= -37.7871 YYZ= -53.0498 XYZ= 0.2331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1356.4676 YYYY= -309.9143 ZZZZ= -715.9129 XXXY= 170.3013 XXXZ= 382.1868 YYYX= 205.4517 YYYZ= -132.1148 ZZZX= 437.5086 ZZZY= -187.4341 XXYY= -299.5245 XXZZ= -426.0879 YYZZ= -211.9574 XXYZ= -50.0226 YYXZ= 146.8417 ZZXY= 116.1689 N-N= 2.848997344232D+02 E-N=-1.231885054776D+03 KE= 2.866401429968D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|NF 511|14-Oct-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivi ty||[N(CH3)3(CH2OH)]+ optimisation||1,1|C,-3.1625076183,0.1440999447,0 .0433330918|H,-2.7805444068,-0.8773443354,0.0694223709|H,-2.7799541072 ,0.6583867088,-0.8384797579|H,-4.2528958012,0.1356110071,0.0199844484| C,-1.1988997019,0.8632114822,1.3499880316|H,-0.8908354621,1.3971146914 ,2.2477553147|H,-0.8536134278,-0.1714736267,1.3810456329|H,-0.79559519 31,1.3594486643,0.4672010733|C,-3.2989685152,0.1693404203,2.5186861781 |H,-4.3820440812,0.2329165464,2.387317671|H,-2.9693343319,-0.872338098 9,2.4597160415|C,-3.1928148453,2.3038750833,1.2428837379|H,-2.73121233 19,2.8154573739,0.3981892266|H,-4.2774521682,2.2996803575,1.1295015801 |H,-2.9174766951,2.7829559865,2.1809666923|N,-2.7012469108,0.877323600 8,1.2725119574|O,-2.929508961,0.8231705238,3.6687547356|H,-2.231241491 ,0.34639935,4.137557054||Version=EM64W-G09RevD.01|HF=-289.394707|RMSD= 6.717e-009|RMSF=2.985e-006|Dipole=0.3790996,-0.4743812,-0.5814365|Quad rupole=12.1992401,-9.4201471,-2.779093,-5.4922678,-9.9180342,0.5023009 |PG=C01 [X(C4H12N1O1)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 13 minutes 10.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 14:41:28 2013.