Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4484. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity scf=conver=9 int =ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.79276 1.32787 0. H -3.18131 2.37452 0. H -3.18132 0.80367 -0.90591 H -3.18465 0.80551 0.90579 C -0.74554 -0.08876 -0.03455 C -0.74592 2.06827 1.20842 H 0.3706 -0.08343 -0.06054 H -1.07521 -0.65367 0.87051 H -1.12024 -0.6231 -0.94039 H -1.07622 1.56883 2.15099 H 0.37023 2.08774 1.19125 H -1.12044 3.12001 1.21597 N -1.27869 1.32787 0. C -0.81691 2.02483 -1.20909 H 0.2998 2.05069 -1.1917 H -1.19082 3.07679 -1.16955 H -2.42948 1.30519 -2.46044 O -1.31274 1.33111 -2.44346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,13) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,13) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,13) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.1171 estimate D2E/DX2 ! ! R15 R(14,16) 1.1171 estimate D2E/DX2 ! ! R16 R(14,18) 1.5002 estimate D2E/DX2 ! ! R17 R(17,18) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,13) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,13) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,13) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,13) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,13) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,13) 110.3667 estimate D2E/DX2 ! ! A19 A(1,13,5) 110.6182 estimate D2E/DX2 ! ! A20 A(1,13,6) 110.6028 estimate D2E/DX2 ! ! A21 A(1,13,14) 108.3085 estimate D2E/DX2 ! ! A22 A(5,13,6) 110.6013 estimate D2E/DX2 ! ! A23 A(5,13,14) 108.3146 estimate D2E/DX2 ! ! A24 A(6,13,14) 108.3057 estimate D2E/DX2 ! ! A25 A(13,14,15) 108.191 estimate D2E/DX2 ! ! A26 A(13,14,16) 108.1922 estimate D2E/DX2 ! ! A27 A(13,14,18) 110.7128 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.193 estimate D2E/DX2 ! ! A29 A(15,14,18) 110.7248 estimate D2E/DX2 ! ! A30 A(16,14,18) 110.7282 estimate D2E/DX2 ! ! A31 A(14,18,17) 110.7081 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,13,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,13,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,13,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,13,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,13,14) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,13,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,13,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,13,14) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,13,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,13,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,13,14) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,13,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,13,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,13,14) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,13,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,13,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,13,14) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,13,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,13,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,13,14) 60.0009 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 178.3213 estimate D2E/DX2 ! ! D29 D(1,13,14,16) 61.3254 estimate D2E/DX2 ! ! D30 D(1,13,14,18) -60.1791 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -61.6636 estimate D2E/DX2 ! ! D32 D(5,13,14,16) -178.6595 estimate D2E/DX2 ! ! D33 D(5,13,14,18) 59.836 estimate D2E/DX2 ! ! D34 D(6,13,14,15) 58.3297 estimate D2E/DX2 ! ! D35 D(6,13,14,16) -58.6662 estimate D2E/DX2 ! ! D36 D(6,13,14,18) 179.8293 estimate D2E/DX2 ! ! D37 D(13,14,18,17) 59.992 estimate D2E/DX2 ! ! D38 D(15,14,18,17) 179.9866 estimate D2E/DX2 ! ! D39 D(16,14,18,17) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792757 1.327869 0.000000 2 1 0 -3.181307 2.374524 0.000000 3 1 0 -3.181323 0.803668 -0.905912 4 1 0 -3.184653 0.805507 0.905788 5 6 0 -0.745543 -0.088758 -0.034548 6 6 0 -0.745917 2.068268 1.208422 7 1 0 0.370598 -0.083430 -0.060536 8 1 0 -1.075210 -0.653671 0.870507 9 1 0 -1.120242 -0.623101 -0.940387 10 1 0 -1.076223 1.568832 2.150986 11 1 0 0.370229 2.087739 1.191249 12 1 0 -1.120440 3.120006 1.215971 13 7 0 -1.278689 1.327869 0.000000 14 6 0 -0.816911 2.024829 -1.209094 15 1 0 0.299800 2.050691 -1.191705 16 1 0 -1.190818 3.076795 -1.169549 17 1 0 -2.429482 1.305188 -2.460444 18 8 0 -1.312739 1.331107 -2.443458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 N 1.514068 2.171507 2.171515 2.173939 1.514025 14 C 2.419013 2.678537 2.678356 3.400834 2.419070 15 H 3.392129 3.693661 3.708768 4.253395 2.647451 16 H 2.644389 2.413104 3.032939 3.666217 3.392230 17 H 2.487221 2.786127 1.798153 3.485897 3.265534 18 O 2.856738 3.248192 2.476660 3.872695 2.853170 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 N 1.514041 2.171538 2.173865 2.171570 2.173890 14 C 2.418949 2.678455 3.400856 2.678758 3.400781 15 H 2.618099 2.416408 3.668371 3.037901 3.646808 16 H 2.621032 3.695261 4.253419 3.707658 3.648704 17 H 4.108194 3.940593 4.094682 2.782622 4.813118 18 O 3.768411 3.242354 3.870159 2.472894 4.606666 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 N 2.171499 2.171493 0.000000 14 C 2.678602 2.678149 1.470000 0.000000 15 H 2.384282 2.992894 2.105768 1.117146 0.000000 16 H 2.998078 2.386949 2.105780 1.117140 1.809785 17 H 4.667508 4.303856 2.716362 2.164288 3.100718 18 O 4.076269 4.077813 2.443698 1.500250 2.164479 16 17 18 16 H 0.000000 17 H 2.517794 0.000000 18 O 2.164517 1.117173 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): 4.4974240 2.6857574 2.6549514 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 282.2486002178 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= 5.07D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.355451314 A.U. after 14 cycles NFock= 14 Conv=0.32D-09 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34762 -14.65661 -10.47320 -10.43195 -10.42880 Alpha occ. eigenvalues -- -10.41764 -1.22032 -1.14752 -0.93185 -0.92263 Alpha occ. eigenvalues -- -0.90687 -0.80104 -0.71625 -0.70861 -0.70002 Alpha occ. eigenvalues -- -0.65234 -0.62283 -0.59980 -0.59004 -0.58728 Alpha occ. eigenvalues -- -0.58413 -0.57739 -0.57244 -0.51905 -0.46602 Alpha virt. eigenvalues -- -0.14991 -0.12310 -0.08281 -0.08157 -0.07926 Alpha virt. eigenvalues -- -0.06008 -0.04492 -0.03315 -0.02961 -0.01719 Alpha virt. eigenvalues -- -0.01105 -0.00556 0.00353 0.01019 0.02087 Alpha virt. eigenvalues -- 0.03066 0.04218 0.28457 0.28672 0.29804 Alpha virt. eigenvalues -- 0.31762 0.33004 0.37729 0.42415 0.44113 Alpha virt. eigenvalues -- 0.46108 0.51451 0.53823 0.54232 0.55456 Alpha virt. eigenvalues -- 0.59244 0.61703 0.62511 0.64674 0.67225 Alpha virt. eigenvalues -- 0.68004 0.68056 0.70515 0.70987 0.71568 Alpha virt. eigenvalues -- 0.71956 0.72744 0.74180 0.74903 0.75675 Alpha virt. eigenvalues -- 0.84378 0.91214 0.98815 1.03673 1.07957 Alpha virt. eigenvalues -- 1.18637 1.24036 1.25958 1.28588 1.29480 Alpha virt. eigenvalues -- 1.30208 1.40111 1.46884 1.53410 1.57025 Alpha virt. eigenvalues -- 1.59100 1.60186 1.61018 1.62496 1.63132 Alpha virt. eigenvalues -- 1.65484 1.69191 1.70237 1.75836 1.81523 Alpha virt. eigenvalues -- 1.81863 1.83089 1.83526 1.84370 1.86905 Alpha virt. eigenvalues -- 1.88181 1.89553 1.90120 1.90482 1.91763 Alpha virt. eigenvalues -- 1.93075 2.00458 2.09142 2.10083 2.12814 Alpha virt. eigenvalues -- 2.16875 2.18492 2.21214 2.29932 2.34537 Alpha virt. eigenvalues -- 2.37000 2.38948 2.43350 2.44697 2.45466 Alpha virt. eigenvalues -- 2.46770 2.47667 2.49021 2.57949 2.59398 Alpha virt. eigenvalues -- 2.61714 2.64639 2.66149 2.68412 2.69779 Alpha virt. eigenvalues -- 2.71437 2.74183 2.89625 2.96237 2.96728 Alpha virt. eigenvalues -- 3.02218 3.12252 3.16796 3.17298 3.17969 Alpha virt. eigenvalues -- 3.18570 3.20698 3.27246 3.30272 3.69000 Alpha virt. eigenvalues -- 3.99361 4.29700 4.32524 4.33164 4.33707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980975 0.382389 0.375627 0.384019 -0.044911 -0.039658 2 H 0.382389 0.501955 -0.026299 -0.021733 0.003413 -0.002666 3 H 0.375627 -0.026299 0.526474 -0.020052 -0.002979 0.003758 4 H 0.384019 -0.021733 -0.020052 0.486896 -0.002391 -0.001726 5 C -0.044911 0.003413 -0.002979 -0.002391 4.974518 -0.041252 6 C -0.039658 -0.002666 0.003758 -0.001726 -0.041252 4.956585 7 H 0.003323 -0.000151 0.000010 0.000007 0.385264 -0.002584 8 H -0.002857 0.000015 -0.000148 0.002373 0.381568 -0.002521 9 H -0.003334 0.000055 0.003063 -0.000248 0.382102 0.003257 10 H -0.002762 -0.000251 -0.000037 0.002246 -0.002230 0.383656 11 H 0.003478 0.000005 -0.000156 -0.000003 -0.002856 0.384789 12 H -0.002986 0.002693 0.000035 -0.000254 0.003524 0.383693 13 N 0.232777 -0.027734 -0.031073 -0.026773 0.227166 0.228105 14 C -0.042564 -0.002005 -0.003162 0.004099 -0.045367 -0.040124 15 H 0.004618 -0.000024 -0.000007 -0.000137 -0.006490 -0.001997 16 H -0.007816 0.004157 0.000299 -0.000019 0.005300 -0.001090 17 H 0.005258 -0.000418 0.007180 0.000025 -0.000614 0.000001 18 O -0.007078 -0.000451 0.004916 0.000339 -0.004241 0.002064 7 8 9 10 11 12 1 C 0.003323 -0.002857 -0.003334 -0.002762 0.003478 -0.002986 2 H -0.000151 0.000015 0.000055 -0.000251 0.000005 0.002693 3 H 0.000010 -0.000148 0.003063 -0.000037 -0.000156 0.000035 4 H 0.000007 0.002373 -0.000248 0.002246 -0.000003 -0.000254 5 C 0.385264 0.381568 0.382102 -0.002230 -0.002856 0.003524 6 C -0.002584 -0.002521 0.003257 0.383656 0.384789 0.383693 7 H 0.500137 -0.023778 -0.020903 -0.000295 0.002728 0.000011 8 H -0.023778 0.510466 -0.022530 0.002495 -0.000298 0.000023 9 H -0.020903 -0.022530 0.475614 0.000003 0.000013 -0.000137 10 H -0.000295 0.002495 0.000003 0.493200 -0.022221 -0.022672 11 H 0.002728 -0.000298 0.000013 -0.022221 0.496187 -0.023518 12 H 0.000011 0.000023 -0.000137 -0.022672 -0.023518 0.501035 13 N -0.027075 -0.027482 -0.026145 -0.024276 -0.027187 -0.028090 14 C -0.002476 0.003966 -0.005107 0.002784 -0.002964 -0.002498 15 H 0.003432 -0.000012 -0.000583 -0.000125 0.004312 -0.000580 16 H -0.000010 -0.000146 0.000345 -0.000060 -0.000656 0.004337 17 H 0.000038 -0.000045 -0.000749 0.000001 0.000004 -0.000012 18 O -0.000396 0.000287 0.013338 -0.000063 0.000006 0.000015 13 14 15 16 17 18 1 C 0.232777 -0.042564 0.004618 -0.007816 0.005258 -0.007078 2 H -0.027734 -0.002005 -0.000024 0.004157 -0.000418 -0.000451 3 H -0.031073 -0.003162 -0.000007 0.000299 0.007180 0.004916 4 H -0.026773 0.004099 -0.000137 -0.000019 0.000025 0.000339 5 C 0.227166 -0.045367 -0.006490 0.005300 -0.000614 -0.004241 6 C 0.228105 -0.040124 -0.001997 -0.001090 0.000001 0.002064 7 H -0.027075 -0.002476 0.003432 -0.000010 0.000038 -0.000396 8 H -0.027482 0.003966 -0.000012 -0.000146 -0.000045 0.000287 9 H -0.026145 -0.005107 -0.000583 0.000345 -0.000749 0.013338 10 H -0.024276 0.002784 -0.000125 -0.000060 0.000001 -0.000063 11 H -0.027187 -0.002964 0.004312 -0.000656 0.000004 0.000006 12 H -0.028090 -0.002498 -0.000580 0.004337 -0.000012 0.000015 13 N 6.899752 0.169529 -0.035150 -0.044335 -0.004805 -0.045448 14 C 0.169529 4.797933 0.391809 0.384127 -0.018964 0.238726 15 H -0.035150 0.391809 0.508509 -0.034110 0.003567 -0.024187 16 H -0.044335 0.384127 -0.034110 0.552258 -0.005024 -0.025555 17 H -0.004805 -0.018964 0.003567 -0.005024 0.424095 0.243800 18 O -0.045448 0.238726 -0.024187 -0.025555 0.243800 8.126487 Mulliken charges: 1 1 C -0.218495 2 H 0.187049 3 H 0.162553 4 H 0.193333 5 C -0.209526 6 C -0.212289 7 H 0.182719 8 H 0.178623 9 H 0.201946 10 H 0.190608 11 H 0.188338 12 H 0.185381 13 N -0.381755 14 C 0.172259 15 H 0.187156 16 H 0.167998 17 H 0.346662 18 O -0.522560 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.324440 5 C 0.353762 6 C 0.352037 13 N -0.381755 14 C 0.527414 18 O -0.175898 Electronic spatial extent (au): = 1259.7629 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.3578 Y= 6.8460 Z= 1.0863 Tot= 10.1087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8119 YY= -20.9616 ZZ= -34.8407 XY= -10.0176 XZ= 2.6304 YZ= 1.2753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3928 YY= 3.2431 ZZ= -10.6359 XY= -10.0176 XZ= 2.6304 YZ= 1.2753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 89.6772 YYY= -109.5934 ZZZ= 52.0608 XYY= 27.7774 XXY= -22.1631 XXZ= -1.8046 XZZ= 35.0703 YZZ= -45.1002 YYZ= 14.7811 XYZ= 3.4159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.2787 YYYY= -487.4711 ZZZZ= -397.6010 XXXY= 120.2903 XXXZ= -10.7710 YYYX= 143.9973 YYYZ= 52.1965 ZZZX= -45.0548 ZZZY= 68.0290 XXYY= -147.6181 XXZZ= -110.9624 YYZZ= -149.6384 XXYZ= -2.9844 YYXZ= -15.6403 ZZXY= 51.4809 N-N= 2.822486002178D+02 E-N=-1.226017620979D+03 KE= 2.859558902045D+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 -0.022016452 -0.002136621 0.007678951 2 1 0.009345076 -0.013145872 0.000514070 3 1 0.008185207 0.004814249 0.017181844 4 1 0.009038865 0.006627769 -0.012623537 5 6 0.004418044 -0.027235068 0.003903394 6 6 0.005200668 0.009049760 0.019059780 7 1 -0.016278164 0.004360053 0.000266815 8 1 0.002971118 0.012273898 -0.011017748 9 1 0.005085185 0.013308088 0.012281704 10 1 0.003029581 0.004401142 -0.016099178 11 1 -0.015921955 -0.002644038 -0.003119052 12 1 0.003360859 -0.015584824 -0.003179083 13 7 -0.007083657 -0.012256467 0.015489548 14 6 -0.013223038 0.010831670 -0.061737790 15 1 -0.017087273 -0.006527839 -0.009559812 16 1 0.003475199 -0.013712936 -0.000290248 17 1 0.090984271 0.011371862 0.000701028 18 8 -0.053483536 0.016205173 0.040549316 ------------------------------------------------------------------- Cartesian Forces: Max 0.090984271 RMS 0.020554476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091224364 RMS 0.014463034 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 0.00366 0.00766 Eigenvalues --- 0.04327 0.05106 0.05109 0.05141 0.05532 Eigenvalues --- 0.05532 0.05532 0.05544 0.05544 0.05544 Eigenvalues --- 0.06247 0.10950 0.13702 0.14440 0.14442 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22054 0.30945 0.30948 0.30949 0.31852 Eigenvalues --- 0.31855 0.31856 0.31903 0.31905 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31927 0.32351 0.35740 RFO step: Lambda=-5.48383780D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.08213288 RMS(Int)= 0.00249873 Iteration 2 RMS(Cart)= 0.00388216 RMS(Int)= 0.00036017 Iteration 3 RMS(Cart)= 0.00001974 RMS(Int)= 0.00035984 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01558 0.00000 -0.03259 -0.03259 2.07720 R2 2.10977 -0.01905 0.00000 -0.03985 -0.03985 2.06992 R3 2.11015 -0.01651 0.00000 -0.03456 -0.03456 2.07559 R4 2.86117 -0.00455 0.00000 -0.00978 -0.00978 2.85139 R5 2.10980 -0.01626 0.00000 -0.03402 -0.03402 2.07578 R6 2.11018 -0.01602 0.00000 -0.03353 -0.03353 2.07666 R7 2.10979 -0.01804 0.00000 -0.03774 -0.03774 2.07205 R8 2.86109 -0.00400 0.00000 -0.00858 -0.00858 2.85251 R9 2.11021 -0.01645 0.00000 -0.03444 -0.03444 2.07577 R10 2.10978 -0.01592 0.00000 -0.03330 -0.03330 2.07648 R11 2.10980 -0.01583 0.00000 -0.03312 -0.03312 2.07668 R12 2.86112 -0.00652 0.00000 -0.01402 -0.01402 2.84711 R13 2.77790 0.03692 0.00000 0.07009 0.07009 2.84799 R14 2.11110 -0.01738 0.00000 -0.03643 -0.03643 2.07467 R15 2.11109 -0.01409 0.00000 -0.02953 -0.02953 2.08156 R16 2.83506 -0.05909 0.00000 -0.12222 -0.12222 2.71284 R17 2.11115 -0.09122 0.00000 -0.19123 -0.19123 1.91992 A1 1.89552 0.00443 0.00000 0.02125 0.02128 1.91680 A2 1.89274 0.00411 0.00000 0.01359 0.01341 1.90615 A3 1.92626 -0.00441 0.00000 -0.01415 -0.01423 1.91203 A4 1.89274 0.00127 0.00000 0.00093 0.00083 1.89358 A5 1.92627 -0.00055 0.00000 -0.00129 -0.00132 1.92495 A6 1.92939 -0.00453 0.00000 -0.01912 -0.01926 1.91013 A7 1.89275 0.00475 0.00000 0.01695 0.01679 1.90955 A8 1.89538 0.00437 0.00000 0.01405 0.01382 1.90921 A9 1.92634 -0.00464 0.00000 -0.01803 -0.01823 1.90812 A10 1.89272 0.00594 0.00000 0.02385 0.02375 1.91647 A11 1.92932 -0.00477 0.00000 -0.01640 -0.01653 1.91279 A12 1.92639 -0.00515 0.00000 -0.01859 -0.01875 1.90764 A13 1.89283 0.00421 0.00000 0.01459 0.01443 1.90727 A14 1.89272 0.00414 0.00000 0.01528 0.01518 1.90790 A15 1.92932 -0.00438 0.00000 -0.01624 -0.01636 1.91296 A16 1.89551 0.00422 0.00000 0.01592 0.01583 1.91134 A17 1.92628 -0.00429 0.00000 -0.01574 -0.01586 1.91042 A18 1.92626 -0.00348 0.00000 -0.01227 -0.01237 1.91390 A19 1.93065 -0.00305 0.00000 -0.01240 -0.01322 1.91744 A20 1.93038 -0.00421 0.00000 -0.02510 -0.02518 1.90521 A21 1.89034 0.00887 0.00000 0.04904 0.04907 1.93941 A22 1.93036 0.00173 0.00000 -0.00666 -0.00698 1.92338 A23 1.89045 0.00028 0.00000 0.01007 0.00992 1.90037 A24 1.89029 -0.00336 0.00000 -0.01291 -0.01255 1.87774 A25 1.88829 -0.00391 0.00000 -0.01507 -0.01402 1.87427 A26 1.88831 -0.00272 0.00000 0.01046 0.00936 1.89767 A27 1.93230 0.02371 0.00000 0.06752 0.06705 1.99935 A28 1.88832 0.00388 0.00000 0.01033 0.01009 1.89842 A29 1.93251 -0.01667 0.00000 -0.07565 -0.07512 1.85739 A30 1.93257 -0.00440 0.00000 0.00265 0.00080 1.93337 A31 1.93222 -0.00823 0.00000 -0.02999 -0.02999 1.90223 D1 -3.11721 -0.00251 0.00000 -0.02000 -0.01980 -3.13701 D2 1.02109 0.00031 0.00000 0.01439 0.01421 1.03530 D3 -1.04789 0.00145 0.00000 0.01487 0.01502 -1.03287 D4 -1.02184 -0.00018 0.00000 -0.00346 -0.00335 -1.02519 D5 3.11646 0.00264 0.00000 0.03093 0.03066 -3.13607 D6 1.04748 0.00378 0.00000 0.03141 0.03147 1.07895 D7 1.07207 -0.00187 0.00000 -0.01546 -0.01534 1.05673 D8 -1.07281 0.00095 0.00000 0.01893 0.01866 -1.05415 D9 3.14140 0.00209 0.00000 0.01941 0.01948 -3.12231 D10 3.11664 0.00513 0.00000 0.03582 0.03572 -3.13082 D11 -1.02164 -0.00114 0.00000 -0.00929 -0.00928 -1.03092 D12 1.04738 -0.00405 0.00000 -0.02274 -0.02260 1.02479 D13 -1.07261 0.00498 0.00000 0.03474 0.03464 -1.03797 D14 1.07229 -0.00129 0.00000 -0.01037 -0.01037 1.06192 D15 3.14132 -0.00420 0.00000 -0.02383 -0.02369 3.11763 D16 1.02132 0.00599 0.00000 0.04190 0.04175 1.06306 D17 -3.11697 -0.00029 0.00000 -0.00321 -0.00326 -3.12022 D18 -1.04794 -0.00320 0.00000 -0.01667 -0.01658 -1.06452 D19 1.07204 -0.00381 0.00000 -0.02384 -0.02392 1.04813 D20 -1.07301 0.00179 0.00000 0.01389 0.01389 -1.05912 D21 3.14105 0.00248 0.00000 0.01336 0.01340 -3.12874 D22 -3.11716 -0.00416 0.00000 -0.02629 -0.02634 3.13969 D23 1.02097 0.00144 0.00000 0.01143 0.01147 1.03244 D24 -1.04815 0.00214 0.00000 0.01091 0.01097 -1.03718 D25 -1.02180 -0.00390 0.00000 -0.02449 -0.02456 -1.04636 D26 3.11633 0.00170 0.00000 0.01323 0.01325 3.12958 D27 1.04721 0.00239 0.00000 0.01271 0.01275 1.05996 D28 3.11229 0.00135 0.00000 0.00608 0.00586 3.11816 D29 1.07033 0.00032 0.00000 -0.00366 -0.00347 1.06686 D30 -1.05032 -0.00712 0.00000 -0.05535 -0.05604 -1.10636 D31 -1.07623 0.00294 0.00000 0.02509 0.02539 -1.05084 D32 -3.11820 0.00191 0.00000 0.01536 0.01606 -3.10213 D33 1.04434 -0.00553 0.00000 -0.03633 -0.03651 1.00783 D34 1.01805 0.00325 0.00000 0.01548 0.01547 1.03351 D35 -1.02392 0.00222 0.00000 0.00574 0.00614 -1.01778 D36 3.13861 -0.00522 0.00000 -0.04595 -0.04644 3.09218 D37 1.04706 0.00872 0.00000 0.10197 0.10284 1.14990 D38 3.14136 0.00843 0.00000 0.07776 0.07676 -3.06506 D39 -1.04731 -0.00051 0.00000 0.04287 0.04301 -1.00430 Item Value Threshold Converged? Maximum Force 0.091224 0.000015 NO RMS Force 0.014463 0.000010 NO Maximum Displacement 0.387186 0.000060 NO RMS Displacement 0.080405 0.000040 NO Predicted change in Energy=-2.964311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812509 1.295145 0.068018 2 1 0 -3.194349 2.325888 0.072572 3 1 0 -3.227044 0.749203 -0.786327 4 1 0 -3.127037 0.789076 0.990703 5 6 0 -0.773843 -0.097440 -0.018285 6 6 0 -0.762684 2.064392 1.184001 7 1 0 0.323520 -0.072497 -0.060456 8 1 0 -1.092434 -0.619648 0.894635 9 1 0 -1.160200 -0.621863 -0.900316 10 1 0 -1.078522 1.564810 2.109882 11 1 0 0.335008 2.080335 1.136646 12 1 0 -1.145328 3.094537 1.178088 13 7 0 -1.305524 1.315245 -0.005124 14 6 0 -0.831529 2.026379 -1.246469 15 1 0 0.266141 2.026490 -1.225594 16 1 0 -1.186766 3.068549 -1.214471 17 1 0 -2.224592 1.439648 -2.572137 18 8 0 -1.213931 1.395679 -2.478075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099205 0.000000 3 H 1.095354 1.795748 0.000000 4 H 1.098354 1.791449 1.780289 0.000000 5 C 2.470405 3.426313 2.706453 2.709518 0.000000 6 C 2.457425 2.686382 3.418331 2.693318 2.473688 7 H 3.423686 4.259735 3.715990 3.708582 1.098456 8 H 2.703403 3.710797 3.042359 2.476558 1.098920 9 H 2.709744 3.711267 2.482873 3.071668 1.096480 10 H 2.692329 3.034237 3.697214 2.459825 2.717535 11 H 3.415457 3.694443 4.261215 3.697892 2.702983 12 H 2.692500 2.451831 3.700414 3.045888 3.428998 13 N 1.508892 2.143617 2.150098 2.141596 1.509482 14 C 2.487340 2.722589 2.753435 3.435872 2.454051 15 H 3.418535 3.708081 3.745232 4.237549 2.655228 16 H 2.726313 2.497682 3.118560 3.717989 3.409524 17 H 2.708680 2.953021 2.161190 3.732490 3.315037 18 O 3.008014 3.360527 2.707872 4.007539 2.910953 6 7 8 9 10 6 C 0.000000 7 H 2.700889 0.000000 8 H 2.719658 1.793459 0.000000 9 H 3.423209 1.791254 1.796230 0.000000 10 H 1.098450 3.058898 2.499775 3.721491 0.000000 11 H 1.098828 2.463305 3.063669 3.699559 1.791932 12 H 1.098931 3.704269 3.725361 4.258123 1.792420 13 N 1.506624 2.140718 2.144478 2.138895 2.141743 14 C 2.431741 2.673208 3.413774 2.690916 3.396931 15 H 2.620317 2.401371 3.652826 3.025562 3.625833 16 H 2.634548 3.671360 4.249709 3.703855 3.650243 17 H 4.078731 3.884327 4.188196 2.859675 4.821871 18 O 3.749880 3.219345 3.930837 2.561774 4.593070 11 12 13 14 15 11 H 0.000000 12 H 1.794914 0.000000 13 N 2.140175 2.142787 0.000000 14 C 2.653857 2.667941 1.507090 0.000000 15 H 2.363857 2.985072 2.113184 1.097869 0.000000 16 H 2.969868 2.393058 2.133237 1.101516 1.788002 17 H 4.551604 4.238827 2.729416 2.010540 2.891593 18 O 3.991764 4.032165 2.475953 1.435572 2.038932 16 17 18 16 H 0.000000 17 H 2.360860 0.000000 18 O 2.096647 1.015980 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): 4.5165271 2.6426763 2.6246474 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 283.1609889355 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= 4.87D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= 0.002608 0.005204 -0.000394 Rot= 0.999985 -0.003225 0.004412 -0.000851 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.384987906 A.U. after 13 cycles NFock= 13 Conv=0.40D-09 -V/T= 2.0105 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 -0.007452200 0.001177740 0.001763269 2 1 0.003339036 -0.004344143 -0.000125189 3 1 0.003479241 0.000857948 0.002426112 4 1 0.003306816 0.002305867 -0.004126473 5 6 0.002153608 -0.010524514 0.001713232 6 6 0.003973922 0.004305996 0.007898206 7 1 -0.005386482 0.001443033 0.000071137 8 1 0.000652241 0.004583545 -0.003959296 9 1 0.001853274 0.004521629 0.003050875 10 1 0.000749903 0.001150578 -0.005662816 11 1 -0.005399570 -0.000837673 -0.000750014 12 1 0.001132530 -0.005318224 -0.001162643 13 7 -0.003400948 -0.007008134 0.006889025 14 6 -0.001534658 0.005833906 -0.044284346 15 1 -0.004944496 -0.001922119 -0.000326121 16 1 -0.001214046 -0.004800544 0.004959638 17 1 0.039716290 0.003109443 -0.000517800 18 8 -0.031024465 0.005465667 0.032143204 ------------------------------------------------------------------- Cartesian Forces: Max 0.044284346 RMS 0.010843768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039325818 RMS 0.006144293 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= -2.95D-02 DEPred=-2.96D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0730D+00 Trust test= 9.96D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00374 0.00768 Eigenvalues --- 0.04650 0.04787 0.05012 0.05259 0.05637 Eigenvalues --- 0.05685 0.05706 0.05708 0.05715 0.05750 Eigenvalues --- 0.06149 0.11583 0.13934 0.14399 0.14675 Eigenvalues --- 0.15684 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16350 Eigenvalues --- 0.21361 0.27515 0.30948 0.30949 0.31030 Eigenvalues --- 0.31855 0.31867 0.31904 0.31905 0.31908 Eigenvalues --- 0.31924 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.32017 0.33767 0.36890 RFO step: Lambda=-9.14561211D-03 EMin= 2.29977745D-03 Quartic linear search produced a step of 0.47890. Iteration 1 RMS(Cart)= 0.03822266 RMS(Int)= 0.00340353 Iteration 2 RMS(Cart)= 0.00339242 RMS(Int)= 0.00043332 Iteration 3 RMS(Cart)= 0.00003553 RMS(Int)= 0.00043244 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07720 -0.00523 -0.01561 -0.00652 -0.02212 2.05507 R2 2.06992 -0.00364 -0.01909 0.00440 -0.01468 2.05524 R3 2.07559 -0.00548 -0.01655 -0.00659 -0.02314 2.05245 R4 2.85139 -0.00267 -0.00468 -0.00722 -0.01190 2.83949 R5 2.07578 -0.00535 -0.01629 -0.00630 -0.02259 2.05319 R6 2.07666 -0.00566 -0.01606 -0.00794 -0.02399 2.05267 R7 2.07205 -0.00527 -0.01807 -0.00400 -0.02208 2.04997 R8 2.85251 -0.00029 -0.00411 0.00317 -0.00094 2.85157 R9 2.07577 -0.00551 -0.01649 -0.00681 -0.02331 2.05246 R10 2.07648 -0.00537 -0.01595 -0.00678 -0.02272 2.05376 R11 2.07668 -0.00537 -0.01586 -0.00687 -0.02273 2.05395 R12 2.84711 0.00007 -0.00671 0.00766 0.00095 2.84806 R13 2.84799 0.01055 0.03357 0.00695 0.04051 2.88850 R14 2.07467 -0.00495 -0.01745 -0.00329 -0.02074 2.05394 R15 2.08156 -0.00401 -0.01414 -0.00264 -0.01678 2.06478 R16 2.71284 -0.03321 -0.05853 -0.08358 -0.14211 2.57073 R17 1.91992 -0.03933 -0.09158 -0.07715 -0.16872 1.75120 A1 1.91680 0.00221 0.01019 0.00318 0.01322 1.93002 A2 1.90615 0.00175 0.00642 0.00900 0.01530 1.92144 A3 1.91203 -0.00136 -0.00681 -0.00253 -0.00948 1.90255 A4 1.89358 0.00193 0.00040 0.01627 0.01645 1.91003 A5 1.92495 -0.00256 -0.00063 -0.02254 -0.02335 1.90160 A6 1.91013 -0.00191 -0.00922 -0.00296 -0.01235 1.89778 A7 1.90955 0.00199 0.00804 0.00702 0.01488 1.92443 A8 1.90921 0.00144 0.00662 0.00145 0.00783 1.91703 A9 1.90812 -0.00154 -0.00873 -0.00235 -0.01128 1.89683 A10 1.91647 0.00258 0.01137 0.00886 0.02007 1.93654 A11 1.91279 -0.00241 -0.00792 -0.00898 -0.01706 1.89574 A12 1.90764 -0.00208 -0.00898 -0.00605 -0.01522 1.89242 A13 1.90727 0.00155 0.00691 0.00365 0.01041 1.91768 A14 1.90790 0.00175 0.00727 0.00449 0.01160 1.91951 A15 1.91296 -0.00226 -0.00784 -0.00974 -0.01773 1.89523 A16 1.91134 0.00142 0.00758 0.00368 0.01120 1.92254 A17 1.91042 -0.00107 -0.00760 0.00153 -0.00617 1.90425 A18 1.91390 -0.00138 -0.00592 -0.00357 -0.00960 1.90429 A19 1.91744 -0.00033 -0.00633 0.00037 -0.00663 1.91080 A20 1.90521 0.00045 -0.01206 0.02818 0.01622 1.92142 A21 1.93941 -0.00066 0.02350 -0.05306 -0.02964 1.90977 A22 1.92338 -0.00070 -0.00334 0.01131 0.00779 1.93117 A23 1.90037 0.00083 0.00475 -0.00507 -0.00072 1.89965 A24 1.87774 0.00040 -0.00601 0.01866 0.01294 1.89069 A25 1.87427 -0.00065 -0.00671 -0.00879 -0.01502 1.85925 A26 1.89767 -0.00199 0.00448 -0.03957 -0.03536 1.86231 A27 1.99935 -0.00596 0.03211 -0.08275 -0.05117 1.94818 A28 1.89842 0.00180 0.00483 0.03111 0.03483 1.93324 A29 1.85739 0.00112 -0.03598 0.05584 0.01891 1.87630 A30 1.93337 0.00590 0.00038 0.04993 0.04804 1.98141 A31 1.90223 0.00263 -0.01436 0.04230 0.02794 1.93016 D1 -3.13701 -0.00026 -0.00948 0.00794 -0.00158 -3.13859 D2 1.03530 0.00052 0.00680 -0.02397 -0.01732 1.01798 D3 -1.03287 0.00014 0.00719 -0.03253 -0.02516 -1.05803 D4 -1.02519 -0.00002 -0.00160 -0.00409 -0.00574 -1.03093 D5 -3.13607 0.00075 0.01468 -0.03599 -0.02148 3.12563 D6 1.07895 0.00037 0.01507 -0.04456 -0.02932 1.04963 D7 1.05673 -0.00040 -0.00735 0.00028 -0.00707 1.04966 D8 -1.05415 0.00038 0.00894 -0.03163 -0.02282 -1.07696 D9 -3.12231 -0.00001 0.00933 -0.04019 -0.03066 3.13022 D10 -3.13082 -0.00007 0.01711 -0.02349 -0.00645 -3.13727 D11 -1.03092 -0.00016 -0.00444 0.01885 0.01441 -1.01651 D12 1.02479 0.00042 -0.01082 0.04504 0.03434 1.05913 D13 -1.03797 -0.00005 0.01659 -0.02181 -0.00530 -1.04328 D14 1.06192 -0.00013 -0.00496 0.02053 0.01556 1.07748 D15 3.11763 0.00045 -0.01134 0.04672 0.03549 -3.13007 D16 1.06306 0.00036 0.01999 -0.02020 -0.00032 1.06275 D17 -3.12022 0.00027 -0.00156 0.02215 0.02054 -3.09968 D18 -1.06452 0.00085 -0.00794 0.04833 0.04047 -1.02404 D19 1.04813 -0.00007 -0.01145 0.01894 0.00743 1.05556 D20 -1.05912 0.00047 0.00665 -0.00645 0.00019 -1.05893 D21 -3.12874 -0.00037 0.00642 -0.01773 -0.01125 -3.13999 D22 3.13969 -0.00021 -0.01261 0.01839 0.00574 -3.13776 D23 1.03244 0.00034 0.00549 -0.00700 -0.00150 1.03095 D24 -1.03718 -0.00051 0.00525 -0.01828 -0.01293 -1.05011 D25 -1.04636 0.00002 -0.01176 0.02165 0.00980 -1.03656 D26 3.12958 0.00057 0.00634 -0.00374 0.00256 3.13215 D27 1.05996 -0.00028 0.00611 -0.01502 -0.00887 1.05109 D28 3.11816 0.00131 0.00281 0.03929 0.04171 -3.12332 D29 1.06686 0.00060 -0.00166 0.02831 0.02705 1.09391 D30 -1.10636 -0.00128 -0.02684 0.05374 0.02633 -1.08004 D31 -1.05084 0.00104 0.01216 0.00283 0.01495 -1.03589 D32 -3.10213 0.00032 0.00769 -0.00816 0.00029 -3.10184 D33 1.00783 -0.00156 -0.01748 0.01728 -0.00043 1.00740 D34 1.03351 0.00090 0.00741 0.02418 0.03141 1.06492 D35 -1.01778 0.00018 0.00294 0.01319 0.01675 -1.00104 D36 3.09218 -0.00170 -0.02224 0.03863 0.01603 3.10820 D37 1.14990 0.00413 0.04925 0.12587 0.17509 1.32499 D38 -3.06506 0.00061 0.03676 0.10462 0.13981 -2.92525 D39 -1.00430 0.00658 0.02060 0.20140 0.22359 -0.78071 Item Value Threshold Converged? Maximum Force 0.039326 0.000015 NO RMS Force 0.006144 0.000010 NO Maximum Displacement 0.172933 0.000060 NO RMS Displacement 0.038789 0.000040 NO Predicted change in Energy=-9.710192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803417 1.287997 0.055047 2 1 0 -3.174608 2.310164 0.061748 3 1 0 -3.177430 0.751099 -0.813684 4 1 0 -3.113320 0.772603 0.959460 5 6 0 -0.775290 -0.101122 -0.009798 6 6 0 -0.756386 2.071500 1.186743 7 1 0 0.310220 -0.067913 -0.042152 8 1 0 -1.109494 -0.604573 0.892825 9 1 0 -1.154906 -0.599663 -0.895312 10 1 0 -1.074993 1.570607 2.096271 11 1 0 0.328982 2.082981 1.132058 12 1 0 -1.143091 3.087096 1.167105 13 7 0 -1.301890 1.312927 0.004192 14 6 0 -0.848246 2.021291 -1.272061 15 1 0 0.238354 1.996036 -1.270153 16 1 0 -1.211977 3.049535 -1.206734 17 1 0 -2.173327 1.517767 -2.531701 18 8 0 -1.270805 1.365598 -2.386563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087498 0.000000 3 H 1.087585 1.788036 0.000000 4 H 1.086109 1.781498 1.774433 0.000000 5 C 2.459097 3.402373 2.672600 2.677544 0.000000 6 C 2.466769 2.677755 3.406850 2.700728 2.480394 7 H 3.397452 4.220198 3.664662 3.664740 1.086500 8 H 2.674523 3.667571 3.004394 2.432360 1.086224 9 H 2.680305 3.669094 2.433480 3.026331 1.084798 10 H 2.689594 3.015728 3.682347 2.466562 2.705555 11 H 3.406446 3.670465 4.225488 3.687319 2.700659 12 H 2.688887 2.439775 3.676812 3.046604 3.418349 13 N 1.502595 2.122468 2.121845 2.117963 1.508985 14 C 2.474193 2.697119 2.692322 3.416060 2.470479 15 H 3.392617 3.677084 3.664126 4.207337 2.648404 16 H 2.688456 2.451048 3.049640 3.673135 3.398528 17 H 2.672279 2.890749 2.132507 3.691485 3.306857 18 O 2.883814 3.242051 2.546915 3.865537 2.836515 6 7 8 9 10 6 C 0.000000 7 H 2.687921 0.000000 8 H 2.715225 1.782631 0.000000 9 H 3.410115 1.776861 1.788720 0.000000 10 H 1.086116 3.029260 2.486138 3.696759 0.000000 11 H 1.086805 2.450605 3.057677 3.675422 1.778589 12 H 1.086904 3.678110 3.701997 4.224440 1.779811 13 N 1.507128 2.123149 2.122143 2.118658 2.120065 14 C 2.461031 2.686912 3.413231 2.665592 3.405905 15 H 2.651705 2.402714 3.641200 2.969736 3.638500 16 H 2.625423 3.659483 4.215586 3.662908 3.621580 17 H 4.017607 3.857491 4.166947 2.863296 4.756811 18 O 3.678511 3.170309 3.829097 2.469720 4.491790 11 12 13 14 15 11 H 0.000000 12 H 1.782266 0.000000 13 N 2.127159 2.127265 0.000000 14 C 2.677585 2.678134 1.528527 0.000000 15 H 2.405492 3.006498 2.112569 1.086896 0.000000 16 H 2.962892 2.375135 2.119018 1.092636 1.793695 17 H 4.472599 4.147932 2.689259 1.896330 2.763412 18 O 3.931240 3.950749 2.391538 1.360369 1.980249 16 17 18 16 H 0.000000 17 H 2.241884 0.000000 18 O 2.056964 0.926696 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): 4.5667035 2.7251092 2.7162481 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 286.7673962647 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= 4.40D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= -0.006310 -0.003579 0.015306 Rot= 0.999990 0.002552 -0.003703 -0.000516 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.390018878 A.U. after 13 cycles NFock= 13 Conv=0.77D-09 -V/T= 2.0089 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 0.001509124 -0.000116239 0.000832392 2 1 -0.001241401 0.002218581 0.000358524 3 1 -0.001044839 -0.001473118 -0.000003250 4 1 -0.001527776 -0.000918575 0.002035021 5 6 -0.000540864 0.001764675 0.001491056 6 6 -0.001594172 -0.002793387 -0.001685717 7 1 0.002667198 -0.000087633 0.000315604 8 1 -0.000661098 -0.001439126 0.001983580 9 1 -0.000457922 -0.001249233 -0.001894819 10 1 -0.000537760 -0.000880733 0.002561544 11 1 0.002465532 -0.000135977 -0.000377835 12 1 -0.000944513 0.002318258 0.000022886 13 7 0.000489743 -0.002309771 0.006119752 14 6 0.003935232 0.006621168 -0.003844581 15 1 0.003247524 0.001874697 0.002005699 16 1 -0.000283600 0.002521922 0.002810249 17 1 -0.043818347 0.010334244 -0.013723885 18 8 0.038337938 -0.016249756 0.000993780 ------------------------------------------------------------------- Cartesian Forces: Max 0.043818347 RMS 0.008795742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046521972 RMS 0.005690399 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 2 3 DE= -5.03D-03 DEPred=-9.71D-03 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 8.4853D-01 1.2863D+00 Trust test= 5.18D-01 RLast= 4.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00232 0.00348 0.00770 Eigenvalues --- 0.04607 0.05003 0.05079 0.05565 0.05781 Eigenvalues --- 0.05830 0.05849 0.05859 0.05874 0.05902 Eigenvalues --- 0.06474 0.10907 0.13716 0.14502 0.14664 Eigenvalues --- 0.15438 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16319 Eigenvalues --- 0.25033 0.29181 0.30948 0.30953 0.31027 Eigenvalues --- 0.31855 0.31867 0.31904 0.31906 0.31912 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31936 Eigenvalues --- 0.32872 0.36414 0.51069 RFO step: Lambda=-8.04062038D-03 EMin= 2.29906148D-03 Quartic linear search produced a step of -0.29225. Iteration 1 RMS(Cart)= 0.04724222 RMS(Int)= 0.03361046 Iteration 2 RMS(Cart)= 0.03084398 RMS(Int)= 0.00279305 Iteration 3 RMS(Cart)= 0.00272179 RMS(Int)= 0.00011688 Iteration 4 RMS(Cart)= 0.00001581 RMS(Int)= 0.00011645 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00251 0.00647 -0.00127 0.00519 2.06027 R2 2.05524 0.00109 0.00429 -0.00070 0.00359 2.05882 R3 2.05245 0.00257 0.00676 -0.00141 0.00535 2.05780 R4 2.83949 0.00242 0.00348 0.00097 0.00445 2.84394 R5 2.05319 0.00265 0.00660 -0.00108 0.00553 2.05871 R6 2.05267 0.00252 0.00701 -0.00190 0.00511 2.05778 R7 2.04997 0.00228 0.00645 -0.00134 0.00511 2.05508 R8 2.85157 0.00128 0.00027 0.00279 0.00306 2.85463 R9 2.05246 0.00271 0.00681 -0.00121 0.00560 2.05807 R10 2.05376 0.00248 0.00664 -0.00151 0.00513 2.05889 R11 2.05395 0.00250 0.00664 -0.00148 0.00516 2.05911 R12 2.84806 -0.00056 -0.00028 0.00019 -0.00009 2.84797 R13 2.88850 0.01260 -0.01184 0.03204 0.02021 2.90870 R14 2.05394 0.00321 0.00606 0.00088 0.00694 2.06087 R15 2.06478 0.00264 0.00490 0.00079 0.00570 2.07048 R16 2.57073 0.01498 0.04153 -0.01669 0.02484 2.59556 R17 1.75120 0.04652 0.04931 0.03959 0.08890 1.84010 A1 1.93002 -0.00018 -0.00386 0.00713 0.00331 1.93333 A2 1.92144 -0.00079 -0.00447 0.00148 -0.00298 1.91846 A3 1.90255 0.00039 0.00277 -0.00081 0.00199 1.90453 A4 1.91003 -0.00110 -0.00481 0.00015 -0.00460 1.90542 A5 1.90160 0.00094 0.00682 -0.00521 0.00166 1.90327 A6 1.89778 0.00079 0.00361 -0.00299 0.00065 1.89843 A7 1.92443 -0.00035 -0.00435 0.00335 -0.00097 1.92346 A8 1.91703 -0.00020 -0.00229 0.00137 -0.00088 1.91616 A9 1.89683 0.00008 0.00330 -0.00417 -0.00084 1.89599 A10 1.93654 -0.00027 -0.00587 0.00734 0.00150 1.93804 A11 1.89574 0.00034 0.00499 -0.00480 0.00022 1.89595 A12 1.89242 0.00043 0.00445 -0.00352 0.00097 1.89338 A13 1.91768 -0.00012 -0.00304 0.00305 0.00004 1.91771 A14 1.91951 -0.00032 -0.00339 0.00338 0.00002 1.91953 A15 1.89523 0.00089 0.00518 -0.00305 0.00216 1.89739 A16 1.92254 0.00017 -0.00327 0.00426 0.00099 1.92353 A17 1.90425 -0.00059 0.00180 -0.00442 -0.00260 1.90164 A18 1.90429 -0.00002 0.00281 -0.00344 -0.00061 1.90368 A19 1.91080 0.00005 0.00194 -0.00175 0.00013 1.91093 A20 1.92142 -0.00089 -0.00474 -0.00285 -0.00766 1.91377 A21 1.90977 0.00156 0.00866 0.00343 0.01211 1.92188 A22 1.93117 -0.00052 -0.00228 -0.00866 -0.01095 1.92022 A23 1.89965 0.00024 0.00021 0.00681 0.00707 1.90673 A24 1.89069 -0.00041 -0.00378 0.00330 -0.00046 1.89022 A25 1.85925 -0.00434 0.00439 -0.02989 -0.02556 1.83369 A26 1.86231 -0.00226 0.01033 -0.01686 -0.00683 1.85548 A27 1.94818 0.00703 0.01496 -0.00188 0.01313 1.96132 A28 1.93324 0.00012 -0.01018 0.00452 -0.00564 1.92761 A29 1.87630 -0.00020 -0.00553 0.00777 0.00269 1.87899 A30 1.98141 -0.00055 -0.01404 0.03237 0.01868 2.00009 A31 1.93016 0.00657 -0.00816 0.03697 0.02881 1.95897 D1 -3.13859 -0.00086 0.00046 -0.00229 -0.00180 -3.14039 D2 1.01798 0.00033 0.00506 0.01145 0.01653 1.03450 D3 -1.05803 0.00040 0.00735 0.00703 0.01436 -1.04367 D4 -1.03093 -0.00028 0.00168 0.00276 0.00446 -1.02647 D5 3.12563 0.00091 0.00628 0.01650 0.02279 -3.13477 D6 1.04963 0.00099 0.00857 0.01208 0.02062 1.07025 D7 1.04966 -0.00060 0.00207 -0.00183 0.00025 1.04991 D8 -1.07696 0.00059 0.00667 0.01192 0.01858 -1.05839 D9 3.13022 0.00067 0.00896 0.00749 0.01641 -3.13656 D10 -3.13727 0.00138 0.00189 0.03433 0.03622 -3.10105 D11 -1.01651 -0.00004 -0.00421 0.02403 0.01983 -0.99668 D12 1.05913 -0.00069 -0.01004 0.02711 0.01705 1.07618 D13 -1.04328 0.00121 0.00155 0.03313 0.03468 -1.00859 D14 1.07748 -0.00021 -0.00455 0.02283 0.01830 1.09578 D15 -3.13007 -0.00087 -0.01037 0.02591 0.01552 -3.11455 D16 1.06275 0.00133 0.00009 0.03710 0.03720 1.09994 D17 -3.09968 -0.00009 -0.00600 0.02680 0.02081 -3.07887 D18 -1.02404 -0.00074 -0.01183 0.02987 0.01803 -1.00601 D19 1.05556 -0.00061 -0.00217 -0.00426 -0.00641 1.04915 D20 -1.05893 0.00025 -0.00006 0.00548 0.00541 -1.05351 D21 -3.13999 0.00052 0.00329 0.00025 0.00352 -3.13647 D22 -3.13776 -0.00059 -0.00168 -0.00496 -0.00662 3.13881 D23 1.03095 0.00028 0.00044 0.00478 0.00521 1.03615 D24 -1.05011 0.00054 0.00378 -0.00045 0.00331 -1.04680 D25 -1.03656 -0.00075 -0.00286 -0.00453 -0.00735 -1.04391 D26 3.13215 0.00012 -0.00075 0.00522 0.00447 3.13661 D27 1.05109 0.00038 0.00259 -0.00002 0.00257 1.05366 D28 -3.12332 -0.00187 -0.01219 0.00613 -0.00588 -3.12920 D29 1.09391 0.00129 -0.00790 0.02430 0.01619 1.11010 D30 -1.08004 -0.00094 -0.00769 -0.00338 -0.01104 -1.09108 D31 -1.03589 -0.00074 -0.00437 0.01013 0.00595 -1.02994 D32 -3.10184 0.00243 -0.00008 0.02829 0.02802 -3.07383 D33 1.00740 0.00019 0.00013 0.00062 0.00078 1.00818 D34 1.06492 -0.00147 -0.00918 0.00559 -0.00343 1.06149 D35 -1.00104 0.00170 -0.00489 0.02376 0.01864 -0.98239 D36 3.10820 -0.00053 -0.00468 -0.00392 -0.00859 3.09961 D37 1.32499 0.00444 -0.05117 0.43227 0.38135 1.70633 D38 -2.92525 0.00294 -0.04086 0.39979 0.35925 -2.56601 D39 -0.78071 0.00258 -0.06535 0.43241 0.36650 -0.41421 Item Value Threshold Converged? Maximum Force 0.046522 0.000015 NO RMS Force 0.005690 0.000010 NO Maximum Displacement 0.473956 0.000060 NO RMS Displacement 0.073893 0.000040 NO Predicted change in Energy=-5.952915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812301 1.267422 0.093883 2 1 0 -3.193611 2.288791 0.087053 3 1 0 -3.202769 0.703554 -0.752615 4 1 0 -3.100705 0.769912 1.018598 5 6 0 -0.772787 -0.110342 0.017589 6 6 0 -0.754721 2.070809 1.181335 7 1 0 0.315673 -0.068646 -0.001404 8 1 0 -1.114354 -0.607935 0.923955 9 1 0 -1.137145 -0.622384 -0.869944 10 1 0 -1.059588 1.574633 2.101641 11 1 0 0.332439 2.085986 1.111289 12 1 0 -1.147630 3.086878 1.158368 13 7 0 -1.310052 1.301475 0.010428 14 6 0 -0.867653 2.006165 -1.284521 15 1 0 0.222276 1.973272 -1.266942 16 1 0 -1.220592 3.040583 -1.207943 17 1 0 -2.101666 1.722621 -2.782507 18 8 0 -1.286438 1.341136 -2.410973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090247 0.000000 3 H 1.089483 1.793907 0.000000 4 H 1.088941 1.784209 1.775392 0.000000 5 C 2.462453 3.408967 2.675902 2.682550 0.000000 6 C 2.462035 2.682006 3.406243 2.687464 2.472256 7 H 3.402702 4.228523 3.679680 3.662681 1.089424 8 H 2.662520 3.662614 2.982008 2.419300 1.088930 9 H 2.703050 3.690506 2.457372 3.059518 1.087501 10 H 2.682810 3.020371 3.674068 2.446777 2.695305 11 H 3.405077 3.677393 4.228824 3.677924 2.691015 12 H 2.686015 2.443501 3.681805 3.033541 3.415275 13 N 1.504951 2.128018 2.126528 2.122595 1.510606 14 C 2.495475 2.714990 2.726258 3.437907 2.486783 15 H 3.399813 3.687972 3.688855 4.208798 2.642275 16 H 2.715214 2.476895 3.098072 3.694355 3.410393 17 H 2.997638 3.122062 2.524161 4.044025 3.600862 18 O 2.933939 3.282604 2.613233 3.921712 2.875506 6 7 8 9 10 6 C 0.000000 7 H 2.668685 0.000000 8 H 2.715005 1.786645 0.000000 9 H 3.406946 1.780918 1.794102 0.000000 10 H 1.089082 3.002416 2.480634 3.696378 0.000000 11 H 1.089520 2.425037 3.063579 3.663363 1.783261 12 H 1.089634 3.666560 3.702392 4.227622 1.784489 13 N 1.507080 2.126112 2.125718 2.122777 2.123798 14 C 2.469286 2.711363 3.430998 2.674653 3.418940 15 H 2.637820 2.404108 3.639951 2.956867 3.626216 16 H 2.620333 3.671941 4.227051 3.679474 3.623296 17 H 4.200897 4.097158 4.488222 3.176042 4.996272 18 O 3.704027 3.218737 3.866554 2.500493 4.524341 11 12 13 14 15 11 H 0.000000 12 H 1.787346 0.000000 13 N 2.127235 2.128806 0.000000 14 C 2.680764 2.685895 1.539219 0.000000 15 H 2.383447 2.999815 2.104997 1.090567 0.000000 16 H 2.949914 2.367888 2.125306 1.095651 1.795690 17 H 4.606360 4.278070 2.933343 1.961415 2.785762 18 O 3.947390 3.975812 2.421840 1.373513 1.996152 16 17 18 16 H 0.000000 17 H 2.234406 0.000000 18 O 2.083203 0.973737 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): 4.5519335 2.6673049 2.6615392 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 284.7705174468 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= 4.56D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= -0.001137 -0.008015 0.004708 Rot= 0.999993 0.002575 -0.002457 -0.001120 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394275253 A.U. after 14 cycles NFock= 14 Conv=0.74D-09 -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 -0.000093482 -0.001294622 -0.000640943 2 1 -0.000298559 0.000446722 -0.000038087 3 1 0.000588405 0.000589142 -0.000656069 4 1 -0.000296979 0.000245930 0.000962470 5 6 0.000119614 0.001560625 -0.000624902 6 6 -0.000096950 -0.000975094 -0.001809065 7 1 0.000776217 -0.000121065 0.000339029 8 1 -0.000215746 -0.000537828 0.000317404 9 1 -0.000502963 -0.000431891 -0.000587042 10 1 -0.000026578 -0.000142849 0.000573288 11 1 0.000693143 0.000256600 0.000134656 12 1 -0.000201173 0.000671951 0.000366908 13 7 -0.003040439 -0.002714011 0.003767615 14 6 0.003891431 0.003644220 -0.006490336 15 1 0.001594800 0.001768831 0.001802092 16 1 -0.000129889 -0.000857106 0.000395233 17 1 0.005538556 -0.001480292 0.003186692 18 8 -0.008299406 -0.000629263 -0.000998943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008299406 RMS 0.002106549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006432826 RMS 0.001260256 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.26D-03 DEPred=-5.95D-03 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 1.4270D+00 1.9684D+00 Trust test= 7.15D-01 RLast= 6.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00496 0.00770 Eigenvalues --- 0.04724 0.04909 0.05032 0.05593 0.05794 Eigenvalues --- 0.05826 0.05843 0.05855 0.05901 0.05932 Eigenvalues --- 0.06542 0.10878 0.13759 0.14501 0.14665 Eigenvalues --- 0.15476 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16333 Eigenvalues --- 0.25815 0.29121 0.30947 0.30952 0.31020 Eigenvalues --- 0.31821 0.31866 0.31904 0.31905 0.31911 Eigenvalues --- 0.31922 0.31926 0.31926 0.31927 0.31929 Eigenvalues --- 0.33005 0.36242 0.48680 RFO step: Lambda=-5.93945122D-04 EMin= 2.29754686D-03 Quartic linear search produced a step of -0.05572. Iteration 1 RMS(Cart)= 0.01499712 RMS(Int)= 0.00047982 Iteration 2 RMS(Cart)= 0.00050189 RMS(Int)= 0.00005086 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00005085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 0.00052 -0.00029 0.00156 0.00127 2.06153 R2 2.05882 -0.00001 -0.00020 -0.00061 -0.00081 2.05801 R3 2.05780 0.00078 -0.00030 0.00229 0.00199 2.05979 R4 2.84394 0.00008 -0.00025 0.00078 0.00054 2.84448 R5 2.05871 0.00076 -0.00031 0.00227 0.00196 2.06068 R6 2.05778 0.00058 -0.00028 0.00170 0.00141 2.05919 R7 2.05508 0.00085 -0.00028 0.00232 0.00204 2.05712 R8 2.85463 -0.00038 -0.00017 -0.00095 -0.00112 2.85351 R9 2.05807 0.00056 -0.00031 0.00167 0.00136 2.05943 R10 2.05889 0.00069 -0.00029 0.00201 0.00172 2.06062 R11 2.05911 0.00069 -0.00029 0.00203 0.00174 2.06085 R12 2.84797 -0.00053 0.00000 -0.00212 -0.00211 2.84586 R13 2.90870 0.00364 -0.00113 0.01454 0.01341 2.92211 R14 2.06087 0.00157 -0.00039 0.00475 0.00437 2.06524 R15 2.07048 -0.00074 -0.00032 -0.00205 -0.00237 2.06811 R16 2.59556 0.00007 -0.00138 0.00199 0.00060 2.59617 R17 1.84010 -0.00643 -0.00495 -0.00905 -0.01400 1.82609 A1 1.93333 0.00005 -0.00018 -0.00196 -0.00216 1.93117 A2 1.91846 -0.00029 0.00017 -0.00232 -0.00215 1.91631 A3 1.90453 0.00013 -0.00011 -0.00088 -0.00100 1.90353 A4 1.90542 0.00071 0.00026 0.00665 0.00691 1.91233 A5 1.90327 -0.00101 -0.00009 -0.00513 -0.00522 1.89804 A6 1.89843 0.00040 -0.00004 0.00370 0.00366 1.90209 A7 1.92346 -0.00026 0.00005 -0.00139 -0.00133 1.92212 A8 1.91616 0.00011 0.00005 0.00215 0.00220 1.91836 A9 1.89599 0.00025 0.00005 0.00165 0.00170 1.89769 A10 1.93804 -0.00023 -0.00008 -0.00216 -0.00224 1.93580 A11 1.89595 0.00029 -0.00001 0.00091 0.00090 1.89685 A12 1.89338 -0.00016 -0.00005 -0.00110 -0.00115 1.89223 A13 1.91771 -0.00022 0.00000 -0.00106 -0.00106 1.91665 A14 1.91953 -0.00031 0.00000 -0.00195 -0.00195 1.91758 A15 1.89739 0.00014 -0.00012 0.00082 0.00070 1.89809 A16 1.92353 -0.00031 -0.00006 -0.00107 -0.00113 1.92240 A17 1.90164 0.00032 0.00015 0.00125 0.00140 1.90304 A18 1.90368 0.00041 0.00003 0.00209 0.00212 1.90580 A19 1.91093 0.00014 -0.00001 0.00087 0.00087 1.91180 A20 1.91377 0.00036 0.00043 0.00433 0.00476 1.91853 A21 1.92188 -0.00032 -0.00067 0.00013 -0.00054 1.92133 A22 1.92022 -0.00003 0.00061 -0.00053 0.00007 1.92030 A23 1.90673 -0.00032 -0.00039 -0.00506 -0.00545 1.90128 A24 1.89022 0.00016 0.00003 0.00020 0.00022 1.89044 A25 1.83369 0.00078 0.00142 0.00225 0.00383 1.83752 A26 1.85548 0.00107 0.00038 -0.00647 -0.00623 1.84925 A27 1.96132 -0.00633 -0.00073 -0.02239 -0.02319 1.93812 A28 1.92761 -0.00085 0.00031 -0.00296 -0.00268 1.92492 A29 1.87899 0.00354 -0.00015 0.02858 0.02847 1.90746 A30 2.00009 0.00163 -0.00104 0.00051 -0.00084 1.99925 A31 1.95897 -0.00229 -0.00161 -0.01026 -0.01186 1.94711 D1 -3.14039 0.00038 0.00010 0.01059 0.01069 -3.12970 D2 1.03450 0.00011 -0.00092 0.00798 0.00706 1.04156 D3 -1.04367 -0.00012 -0.00080 0.00498 0.00418 -1.03949 D4 -1.02647 -0.00009 -0.00025 0.00451 0.00427 -1.02220 D5 -3.13477 -0.00036 -0.00127 0.00190 0.00064 -3.13413 D6 1.07025 -0.00059 -0.00115 -0.00110 -0.00224 1.06800 D7 1.04991 0.00042 -0.00001 0.01171 0.01170 1.06161 D8 -1.05839 0.00014 -0.00104 0.00911 0.00807 -1.05031 D9 -3.13656 -0.00008 -0.00091 0.00611 0.00519 -3.13137 D10 -3.10105 -0.00021 -0.00202 0.02122 0.01920 -3.08185 D11 -0.99668 0.00030 -0.00111 0.02679 0.02569 -0.97099 D12 1.07618 0.00029 -0.00095 0.02365 0.02270 1.09888 D13 -1.00859 -0.00020 -0.00193 0.02105 0.01911 -0.98948 D14 1.09578 0.00031 -0.00102 0.02662 0.02559 1.12137 D15 -3.11455 0.00030 -0.00086 0.02347 0.02261 -3.09194 D16 1.09994 -0.00040 -0.00207 0.01832 0.01625 1.11619 D17 -3.07887 0.00011 -0.00116 0.02389 0.02273 -3.05614 D18 -1.00601 0.00010 -0.00100 0.02075 0.01974 -0.98627 D19 1.04915 0.00021 0.00036 0.02343 0.02378 1.07293 D20 -1.05351 -0.00018 -0.00030 0.01993 0.01963 -1.03388 D21 -3.13647 0.00013 -0.00020 0.02626 0.02607 -3.11040 D22 3.13881 0.00020 0.00037 0.02336 0.02373 -3.12064 D23 1.03615 -0.00018 -0.00029 0.01987 0.01958 1.05573 D24 -1.04680 0.00013 -0.00018 0.02620 0.02602 -1.02078 D25 -1.04391 0.00026 0.00041 0.02407 0.02448 -1.01943 D26 3.13661 -0.00012 -0.00025 0.02058 0.02033 -3.12624 D27 1.05366 0.00018 -0.00014 0.02691 0.02677 1.08042 D28 -3.12920 -0.00034 0.00033 -0.00953 -0.00920 -3.13840 D29 1.11010 -0.00023 -0.00090 -0.00429 -0.00511 1.10499 D30 -1.09108 0.00113 0.00062 0.01457 0.01511 -1.07597 D31 -1.02994 -0.00056 -0.00033 -0.01154 -0.01188 -1.04182 D32 -3.07383 -0.00044 -0.00156 -0.00631 -0.00779 -3.08162 D33 1.00818 0.00091 -0.00004 0.01256 0.01244 1.02061 D34 1.06149 -0.00069 0.00019 -0.01500 -0.01481 1.04668 D35 -0.98239 -0.00057 -0.00104 -0.00977 -0.01073 -0.99312 D36 3.09961 0.00078 0.00048 0.00910 0.00950 3.10911 D37 1.70633 -0.00048 -0.02125 0.08404 0.06291 1.76924 D38 -2.56601 -0.00084 -0.02002 0.09183 0.07166 -2.49435 D39 -0.41421 0.00185 -0.02042 0.10997 0.08959 -0.32462 Item Value Threshold Converged? Maximum Force 0.006433 0.000015 NO RMS Force 0.001260 0.000010 NO Maximum Displacement 0.047251 0.000060 NO RMS Displacement 0.014939 0.000040 NO Predicted change in Energy=-3.358968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813696 1.267445 0.093664 2 1 0 -3.194194 2.289714 0.076753 3 1 0 -3.197092 0.700910 -0.753735 4 1 0 -3.108333 0.779194 1.022582 5 6 0 -0.773538 -0.110356 0.019055 6 6 0 -0.751588 2.070391 1.180654 7 1 0 0.316175 -0.070005 0.022164 8 1 0 -1.132598 -0.616957 0.914505 9 1 0 -1.123315 -0.615243 -0.879695 10 1 0 -1.035553 1.563695 2.102766 11 1 0 0.335099 2.103751 1.096749 12 1 0 -1.160155 3.081489 1.172376 13 7 0 -1.310978 1.300768 0.013312 14 6 0 -0.864342 2.002508 -1.290211 15 1 0 0.228114 1.980191 -1.269616 16 1 0 -1.224346 3.033296 -1.215490 17 1 0 -2.089840 1.742637 -2.782717 18 8 0 -1.311442 1.320501 -2.395824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090917 0.000000 3 H 1.089054 1.792768 0.000000 4 H 1.089995 1.784275 1.780256 0.000000 5 C 2.462955 3.409288 2.670014 2.692514 0.000000 6 C 2.465474 2.689428 3.405559 2.691918 2.470921 7 H 3.404406 4.230124 3.679589 3.667319 1.090464 8 H 2.655342 3.660702 2.963433 2.421662 1.089678 9 H 2.710965 3.693523 2.459406 3.082760 1.088581 10 H 2.699268 3.048207 3.684596 2.465493 2.685693 11 H 3.408885 3.678435 4.227130 3.690146 2.700513 12 H 2.681152 2.442256 3.677795 3.019669 3.415772 13 N 1.505234 2.128037 2.122644 2.126300 1.510015 14 C 2.501082 2.716484 2.724644 3.446884 2.487292 15 H 3.408687 3.690624 3.692523 4.222374 2.652238 16 H 2.712591 2.470447 3.089493 3.693149 3.407327 17 H 3.003888 3.113754 2.535344 4.055349 3.607792 18 O 2.908115 3.255421 2.576048 3.899658 2.858030 6 7 8 9 10 6 C 0.000000 7 H 2.657727 0.000000 8 H 2.727240 1.787280 0.000000 9 H 3.405268 1.784030 1.794225 0.000000 10 H 1.089802 2.970698 2.485281 3.694665 0.000000 11 H 1.090431 2.424935 3.096708 3.664183 1.783933 12 H 1.090557 3.665304 3.707527 4.228260 1.784616 13 N 1.505963 2.127610 2.126414 2.122211 2.123867 14 C 2.474368 2.722363 3.434287 2.662370 3.425517 15 H 2.640412 2.424821 3.656104 2.952063 3.625367 16 H 2.625298 3.679058 4.227249 3.665352 3.634032 17 H 4.196028 4.116059 4.489259 3.180450 5.001149 18 O 3.696886 3.229444 3.839792 2.465997 4.513599 11 12 13 14 15 11 H 0.000000 12 H 1.788148 0.000000 13 N 2.127954 2.130058 0.000000 14 C 2.673292 2.704818 1.546316 0.000000 15 H 2.372003 3.017196 2.115732 1.092878 0.000000 16 H 2.939791 2.389214 2.125820 1.094399 1.794882 17 H 4.589226 4.277804 2.935924 1.948577 2.778276 18 O 3.939879 3.981962 2.409217 1.373832 2.018358 16 17 18 16 H 0.000000 17 H 2.207054 0.000000 18 O 2.081933 0.966327 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): 4.5493255 2.6789807 2.6711956 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 284.8957024791 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\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= -0.005174 -0.005713 0.003036 Rot= 0.999998 0.001459 -0.001578 0.000316 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394660213 A.U. after 12 cycles NFock= 12 Conv=0.40D-09 -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 0.000170721 -0.000358418 -0.000640083 2 1 -0.000119068 0.000139882 0.000034951 3 1 0.000111909 0.000218031 -0.000336647 4 1 0.000254622 0.000209426 0.000204838 5 6 0.000144880 0.000552455 -0.000503526 6 6 -0.000260878 -0.000477626 -0.000851137 7 1 0.000060547 -0.000040718 0.000171171 8 1 -0.000027737 -0.000213383 0.000048024 9 1 -0.000167389 -0.000163861 0.000036074 10 1 0.000078219 0.000045482 0.000238837 11 1 0.000112831 0.000076747 0.000131786 12 1 -0.000035128 0.000126373 0.000135559 13 7 -0.000360757 -0.001164800 0.002767476 14 6 0.000677078 0.001437581 -0.002517636 15 1 -0.000083335 0.000148845 0.000626990 16 1 0.000087316 0.000019195 0.000004999 17 1 -0.000287554 0.000456976 -0.000212444 18 8 -0.000356275 -0.001012185 0.000660768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767476 RMS 0.000654998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699435 RMS 0.000320985 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 Update second derivatives using D2CorX and points 4 5 DE= -3.85D-04 DEPred=-3.36D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.4000D+00 5.2018D-01 Trust test= 1.15D+00 RLast= 1.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00231 0.00236 0.00481 0.00773 Eigenvalues --- 0.04702 0.04920 0.05257 0.05616 0.05774 Eigenvalues --- 0.05794 0.05831 0.05853 0.05864 0.05916 Eigenvalues --- 0.06588 0.10340 0.13355 0.14514 0.14650 Eigenvalues --- 0.15328 0.15879 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16110 0.16380 Eigenvalues --- 0.22570 0.29191 0.30926 0.30965 0.31008 Eigenvalues --- 0.31804 0.31892 0.31899 0.31905 0.31914 Eigenvalues --- 0.31920 0.31926 0.31926 0.31927 0.31987 Eigenvalues --- 0.32259 0.36192 0.51526 RFO step: Lambda=-5.26626639D-05 EMin= 2.28200810D-03 Quartic linear search produced a step of 0.25207. Iteration 1 RMS(Cart)= 0.00782313 RMS(Int)= 0.00016528 Iteration 2 RMS(Cart)= 0.00017641 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06153 0.00017 0.00032 0.00013 0.00045 2.06198 R2 2.05801 0.00011 -0.00020 0.00005 -0.00016 2.05786 R3 2.05979 0.00001 0.00050 -0.00064 -0.00014 2.05965 R4 2.84448 -0.00046 0.00013 -0.00199 -0.00186 2.84262 R5 2.06068 0.00006 0.00050 -0.00044 0.00005 2.06073 R6 2.05919 0.00015 0.00036 0.00000 0.00035 2.05955 R7 2.05712 0.00010 0.00051 -0.00036 0.00015 2.05727 R8 2.85351 -0.00012 -0.00028 -0.00040 -0.00068 2.85284 R9 2.05943 0.00016 0.00034 0.00005 0.00039 2.05982 R10 2.06062 0.00010 0.00043 -0.00022 0.00021 2.06083 R11 2.06085 0.00013 0.00044 -0.00013 0.00031 2.06117 R12 2.84586 -0.00042 -0.00053 -0.00160 -0.00213 2.84373 R13 2.92211 0.00170 0.00338 0.00510 0.00848 2.93060 R14 2.06524 -0.00007 0.00110 -0.00137 -0.00027 2.06497 R15 2.06811 -0.00001 -0.00060 0.00003 -0.00057 2.06755 R16 2.59617 0.00012 0.00015 -0.00066 -0.00051 2.59566 R17 1.82609 0.00052 -0.00353 0.00332 -0.00021 1.82588 A1 1.93117 -0.00003 -0.00054 -0.00019 -0.00074 1.93043 A2 1.91631 0.00002 -0.00054 -0.00041 -0.00096 1.91535 A3 1.90353 0.00013 -0.00025 0.00015 -0.00011 1.90343 A4 1.91233 0.00041 0.00174 0.00365 0.00539 1.91772 A5 1.89804 -0.00019 -0.00132 -0.00005 -0.00137 1.89667 A6 1.90209 -0.00034 0.00092 -0.00321 -0.00229 1.89980 A7 1.92212 -0.00013 -0.00034 -0.00090 -0.00124 1.92088 A8 1.91836 0.00005 0.00055 0.00138 0.00194 1.92030 A9 1.89769 0.00005 0.00043 0.00025 0.00068 1.89837 A10 1.93580 -0.00019 -0.00057 -0.00159 -0.00216 1.93364 A11 1.89685 0.00016 0.00023 0.00030 0.00053 1.89738 A12 1.89223 0.00007 -0.00029 0.00060 0.00031 1.89254 A13 1.91665 -0.00019 -0.00027 -0.00118 -0.00144 1.91521 A14 1.91758 -0.00017 -0.00049 -0.00096 -0.00145 1.91613 A15 1.89809 0.00022 0.00018 0.00138 0.00156 1.89964 A16 1.92240 -0.00012 -0.00028 -0.00039 -0.00067 1.92173 A17 1.90304 0.00017 0.00035 0.00088 0.00123 1.90427 A18 1.90580 0.00010 0.00053 0.00031 0.00084 1.90664 A19 1.91180 0.00015 0.00022 0.00043 0.00063 1.91243 A20 1.91853 0.00017 0.00120 0.00195 0.00315 1.92167 A21 1.92133 -0.00042 -0.00014 -0.00517 -0.00531 1.91602 A22 1.92030 -0.00009 0.00002 0.00160 0.00162 1.92191 A23 1.90128 -0.00005 -0.00137 -0.00116 -0.00254 1.89874 A24 1.89044 0.00023 0.00005 0.00232 0.00238 1.89282 A25 1.83752 -0.00030 0.00096 -0.00567 -0.00466 1.83286 A26 1.84925 0.00055 -0.00157 0.00368 0.00207 1.85132 A27 1.93812 -0.00139 -0.00585 -0.00296 -0.00883 1.92930 A28 1.92492 -0.00014 -0.00068 0.00041 -0.00030 1.92463 A29 1.90746 0.00090 0.00718 0.00207 0.00924 1.91670 A30 1.99925 0.00030 -0.00021 0.00180 0.00149 2.00074 A31 1.94711 -0.00030 -0.00299 -0.00057 -0.00356 1.94355 D1 -3.12970 0.00007 0.00269 -0.00925 -0.00655 -3.13626 D2 1.04156 -0.00002 0.00178 -0.01274 -0.01097 1.03059 D3 -1.03949 -0.00015 0.00105 -0.01360 -0.01254 -1.05204 D4 -1.02220 0.00000 0.00108 -0.00942 -0.00834 -1.03054 D5 -3.13413 -0.00010 0.00016 -0.01291 -0.01275 3.13631 D6 1.06800 -0.00023 -0.00057 -0.01377 -0.01433 1.05367 D7 1.06161 0.00018 0.00295 -0.00692 -0.00397 1.05764 D8 -1.05031 0.00009 0.00203 -0.01041 -0.00838 -1.05869 D9 -3.13137 -0.00004 0.00131 -0.01127 -0.00996 -3.14133 D10 -3.08185 -0.00017 0.00484 -0.00482 0.00002 -3.08183 D11 -0.97099 0.00008 0.00647 -0.00112 0.00536 -0.96564 D12 1.09888 0.00028 0.00572 0.00195 0.00767 1.10655 D13 -0.98948 -0.00021 0.00482 -0.00559 -0.00077 -0.99025 D14 1.12137 0.00004 0.00645 -0.00188 0.00457 1.12594 D15 -3.09194 0.00024 0.00570 0.00118 0.00688 -3.08506 D16 1.11619 -0.00030 0.00410 -0.00697 -0.00288 1.11331 D17 -3.05614 -0.00005 0.00573 -0.00327 0.00246 -3.05368 D18 -0.98627 0.00015 0.00498 -0.00021 0.00477 -0.98150 D19 1.07293 0.00018 0.00599 0.00677 0.01277 1.08569 D20 -1.03388 -0.00006 0.00495 0.00397 0.00891 -1.02497 D21 -3.11040 -0.00008 0.00657 0.00305 0.00962 -3.10078 D22 -3.12064 0.00018 0.00598 0.00668 0.01266 -3.10798 D23 1.05573 -0.00006 0.00494 0.00387 0.00881 1.06454 D24 -1.02078 -0.00009 0.00656 0.00296 0.00952 -1.01127 D25 -1.01943 0.00020 0.00617 0.00693 0.01310 -1.00634 D26 -3.12624 -0.00004 0.00512 0.00412 0.00925 -3.11700 D27 1.08042 -0.00007 0.00675 0.00320 0.00995 1.09038 D28 -3.13840 0.00002 -0.00232 0.00631 0.00398 -3.13442 D29 1.10499 0.00007 -0.00129 0.00680 0.00552 1.11051 D30 -1.07597 0.00019 0.00381 0.00394 0.00773 -1.06824 D31 -1.04182 -0.00008 -0.00299 0.00298 -0.00002 -1.04184 D32 -3.08162 -0.00003 -0.00196 0.00346 0.00153 -3.08009 D33 1.02061 0.00009 0.00313 0.00061 0.00374 1.02435 D34 1.04668 -0.00008 -0.00373 0.00559 0.00185 1.04853 D35 -0.99312 -0.00002 -0.00270 0.00608 0.00339 -0.98972 D36 3.10911 0.00010 0.00239 0.00322 0.00560 3.11471 D37 1.76924 0.00029 0.01586 0.02681 0.04271 1.81195 D38 -2.49435 -0.00034 0.01806 0.01945 0.03744 -2.45691 D39 -0.32462 0.00040 0.02258 0.02295 0.04555 -0.27907 Item Value Threshold Converged? Maximum Force 0.001699 0.000015 NO RMS Force 0.000321 0.000010 NO Maximum Displacement 0.028162 0.000060 NO RMS Displacement 0.007808 0.000040 NO Predicted change in Energy=-4.285902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812796 1.267328 0.092209 2 1 0 -3.192541 2.290227 0.082935 3 1 0 -3.192492 0.709802 -0.762692 4 1 0 -3.108307 0.773291 1.017696 5 6 0 -0.773064 -0.110338 0.021519 6 6 0 -0.751373 2.071167 1.182082 7 1 0 0.316674 -0.070408 0.028383 8 1 0 -1.134103 -0.619300 0.915058 9 1 0 -1.121966 -0.614626 -0.878007 10 1 0 -1.025172 1.561155 2.105685 11 1 0 0.334694 2.114152 1.093223 12 1 0 -1.167991 3.079184 1.179462 13 7 0 -1.310786 1.300299 0.017028 14 6 0 -0.866160 2.000187 -1.293493 15 1 0 0.226056 1.974572 -1.271623 16 1 0 -1.222674 3.032084 -1.221807 17 1 0 -2.083275 1.754939 -2.791958 18 8 0 -1.326345 1.310214 -2.388411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091153 0.000000 3 H 1.088972 1.792437 0.000000 4 H 1.089920 1.783806 1.783507 0.000000 5 C 2.462411 3.408864 2.672311 2.688221 0.000000 6 C 2.466464 2.686152 3.405073 2.695671 2.471102 7 H 3.403996 4.229676 3.680866 3.663477 1.090491 8 H 2.656022 3.659910 2.969566 2.418124 1.089864 9 H 2.709608 3.694436 2.460586 3.076614 1.088663 10 H 2.708509 3.052957 3.694545 2.478689 2.683505 11 H 3.409667 3.673291 4.225833 3.695655 2.706296 12 H 2.677746 2.433850 3.672130 3.017969 3.416117 13 N 1.504251 2.127276 2.120723 2.123713 1.509656 14 C 2.499328 2.718589 2.712685 3.445880 2.488421 15 H 3.405122 3.690701 3.680371 4.219246 2.649021 16 H 2.714680 2.476506 3.079605 3.697719 3.409226 17 H 3.014694 3.127621 2.537833 4.065438 3.620989 18 O 2.892205 3.248179 2.546755 3.881396 2.851640 6 7 8 9 10 6 C 0.000000 7 H 2.656707 0.000000 8 H 2.730640 1.786681 0.000000 9 H 3.405113 1.785330 1.793113 0.000000 10 H 1.090009 2.962724 2.486733 3.694024 0.000000 11 H 1.090544 2.430332 3.108194 3.667948 1.783289 12 H 1.090722 3.667308 3.708078 4.228420 1.784012 13 N 1.504836 2.127814 2.126625 2.122187 2.124173 14 C 2.479251 2.726503 3.436743 2.659945 3.431100 15 H 2.642985 2.424907 3.655104 2.945513 3.625286 16 H 2.631381 3.682122 4.231624 3.664264 3.643466 17 H 4.203208 4.128677 4.503322 3.194082 5.014384 18 O 3.695682 3.232108 3.830521 2.455218 4.511162 11 12 13 14 15 11 H 0.000000 12 H 1.787955 0.000000 13 N 2.127947 2.129807 0.000000 14 C 2.674220 2.714930 1.550806 0.000000 15 H 2.371452 3.028425 2.115928 1.092736 0.000000 16 H 2.937236 2.402353 2.131092 1.094099 1.794333 17 H 4.590233 4.285271 2.948531 1.945999 2.773566 18 O 3.940450 3.985480 2.405509 1.373564 2.024484 16 17 18 16 H 0.000000 17 H 2.199343 0.000000 18 O 2.082439 0.966216 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): 4.5538191 2.6815210 2.6753933 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 284.9567438522 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= -0.002478 -0.001847 0.002035 Rot= 0.999999 0.000799 -0.000907 -0.000015 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394704294 A.U. after 11 cycles NFock= 11 Conv=0.65D-09 -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 0.000028603 -0.000066776 0.000032005 2 1 -0.000052032 0.000029292 -0.000000792 3 1 -0.000025729 -0.000011197 0.000010140 4 1 -0.000129784 0.000005657 0.000052871 5 6 0.000069079 0.000281777 -0.000192734 6 6 -0.000211533 -0.000181149 -0.000448906 7 1 0.000041911 -0.000007575 0.000030814 8 1 -0.000029338 -0.000050196 0.000063939 9 1 -0.000029257 -0.000080576 0.000023657 10 1 -0.000011118 -0.000025306 0.000088301 11 1 0.000085528 -0.000017971 0.000023036 12 1 0.000007080 0.000039849 0.000003704 13 7 -0.000025136 -0.000061646 0.000821674 14 6 0.000512811 0.000142917 -0.000270184 15 1 0.000116675 0.000020986 0.000008114 16 1 -0.000081332 0.000024171 0.000120957 17 1 -0.000415606 0.000149299 -0.000371527 18 8 0.000149176 -0.000191558 0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821674 RMS 0.000189116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575975 RMS 0.000123200 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 4 5 6 DE= -4.41D-05 DEPred=-4.29D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 2.4000D+00 2.6872D-01 Trust test= 1.03D+00 RLast= 8.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00236 0.00239 0.00456 0.00772 Eigenvalues --- 0.04642 0.04907 0.05351 0.05532 0.05759 Eigenvalues --- 0.05774 0.05821 0.05854 0.05866 0.05920 Eigenvalues --- 0.06607 0.09987 0.13608 0.14499 0.14729 Eigenvalues --- 0.15407 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16030 0.16232 0.16556 Eigenvalues --- 0.21645 0.29248 0.30709 0.30959 0.31326 Eigenvalues --- 0.31723 0.31883 0.31900 0.31905 0.31917 Eigenvalues --- 0.31922 0.31926 0.31926 0.31931 0.32066 Eigenvalues --- 0.32091 0.36248 0.53077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.45253062D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03737 -0.03737 Iteration 1 RMS(Cart)= 0.00239214 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06198 0.00005 0.00002 0.00013 0.00015 2.06212 R2 2.05786 0.00001 -0.00001 -0.00004 -0.00005 2.05781 R3 2.05965 0.00008 -0.00001 0.00023 0.00022 2.05987 R4 2.84262 0.00018 -0.00007 0.00053 0.00046 2.84308 R5 2.06073 0.00004 0.00000 0.00012 0.00012 2.06085 R6 2.05955 0.00009 0.00001 0.00026 0.00027 2.05981 R7 2.05727 0.00003 0.00001 0.00008 0.00009 2.05736 R8 2.85284 -0.00012 -0.00003 -0.00045 -0.00048 2.85236 R9 2.05982 0.00009 0.00001 0.00027 0.00028 2.06010 R10 2.06083 0.00008 0.00001 0.00025 0.00026 2.06109 R11 2.06117 0.00003 0.00001 0.00010 0.00011 2.06127 R12 2.84373 -0.00040 -0.00008 -0.00145 -0.00153 2.84220 R13 2.93060 0.00058 0.00032 0.00214 0.00245 2.93305 R14 2.06497 0.00012 -0.00001 0.00040 0.00039 2.06536 R15 2.06755 0.00006 -0.00002 0.00006 0.00004 2.06758 R16 2.59566 0.00040 -0.00002 0.00092 0.00091 2.59657 R17 1.82588 0.00055 -0.00001 0.00064 0.00064 1.82652 A1 1.93043 -0.00003 -0.00003 -0.00037 -0.00039 1.93004 A2 1.91535 -0.00009 -0.00004 -0.00055 -0.00058 1.91477 A3 1.90343 0.00002 0.00000 0.00003 0.00002 1.90345 A4 1.91772 -0.00007 0.00020 0.00005 0.00025 1.91798 A5 1.89667 0.00001 -0.00005 -0.00020 -0.00025 1.89642 A6 1.89980 0.00016 -0.00009 0.00106 0.00098 1.90078 A7 1.92088 -0.00002 -0.00005 -0.00030 -0.00034 1.92054 A8 1.92030 -0.00001 0.00007 0.00040 0.00047 1.92076 A9 1.89837 0.00001 0.00003 0.00014 0.00017 1.89854 A10 1.93364 -0.00005 -0.00008 -0.00056 -0.00064 1.93300 A11 1.89738 -0.00001 0.00002 -0.00026 -0.00024 1.89714 A12 1.89254 0.00009 0.00001 0.00060 0.00061 1.89315 A13 1.91521 -0.00003 -0.00005 -0.00033 -0.00039 1.91482 A14 1.91613 -0.00002 -0.00005 -0.00010 -0.00015 1.91598 A15 1.89964 0.00003 0.00006 0.00014 0.00020 1.89984 A16 1.92173 -0.00001 -0.00003 -0.00003 -0.00006 1.92167 A17 1.90427 0.00001 0.00005 0.00010 0.00014 1.90441 A18 1.90664 0.00002 0.00003 0.00023 0.00027 1.90690 A19 1.91243 0.00002 0.00002 0.00050 0.00052 1.91295 A20 1.92167 -0.00001 0.00012 0.00035 0.00047 1.92214 A21 1.91602 0.00005 -0.00020 0.00042 0.00022 1.91624 A22 1.92191 0.00001 0.00006 -0.00011 -0.00005 1.92187 A23 1.89874 -0.00004 -0.00009 -0.00068 -0.00078 1.89796 A24 1.89282 -0.00003 0.00009 -0.00050 -0.00041 1.89240 A25 1.83286 -0.00001 -0.00017 0.00033 0.00016 1.83302 A26 1.85132 -0.00019 0.00008 -0.00179 -0.00171 1.84961 A27 1.92930 0.00017 -0.00033 -0.00021 -0.00054 1.92876 A28 1.92463 0.00004 -0.00001 0.00025 0.00024 1.92487 A29 1.91670 -0.00001 0.00035 0.00147 0.00182 1.91852 A30 2.00074 -0.00001 0.00006 -0.00013 -0.00008 2.00067 A31 1.94355 0.00031 -0.00013 0.00148 0.00135 1.94490 D1 -3.13626 0.00002 -0.00024 0.00352 0.00328 -3.13298 D2 1.03059 0.00001 -0.00041 0.00311 0.00270 1.03329 D3 -1.05204 0.00002 -0.00047 0.00325 0.00278 -1.04926 D4 -1.03054 0.00000 -0.00031 0.00297 0.00266 -1.02788 D5 3.13631 -0.00001 -0.00048 0.00256 0.00209 3.13839 D6 1.05367 0.00000 -0.00054 0.00270 0.00217 1.05584 D7 1.05764 0.00002 -0.00015 0.00354 0.00339 1.06103 D8 -1.05869 0.00000 -0.00031 0.00313 0.00281 -1.05588 D9 -3.14133 0.00002 -0.00037 0.00327 0.00289 -3.13843 D10 -3.08183 0.00003 0.00000 -0.00157 -0.00157 -3.08339 D11 -0.96564 0.00004 0.00020 -0.00088 -0.00068 -0.96631 D12 1.10655 -0.00002 0.00029 -0.00196 -0.00168 1.10487 D13 -0.99025 0.00001 -0.00003 -0.00199 -0.00202 -0.99227 D14 1.12594 0.00002 0.00017 -0.00130 -0.00113 1.12481 D15 -3.08506 -0.00004 0.00026 -0.00239 -0.00213 -3.08719 D16 1.11331 -0.00001 -0.00011 -0.00247 -0.00258 1.11073 D17 -3.05368 -0.00001 0.00009 -0.00178 -0.00169 -3.05537 D18 -0.98150 -0.00006 0.00018 -0.00287 -0.00269 -0.98419 D19 1.08569 -0.00001 0.00048 -0.00382 -0.00335 1.08235 D20 -1.02497 -0.00003 0.00033 -0.00460 -0.00427 -1.02924 D21 -3.10078 0.00003 0.00036 -0.00341 -0.00305 -3.10383 D22 -3.10798 -0.00002 0.00047 -0.00409 -0.00362 -3.11160 D23 1.06454 -0.00005 0.00033 -0.00487 -0.00454 1.06001 D24 -1.01127 0.00002 0.00036 -0.00368 -0.00332 -1.01459 D25 -1.00634 -0.00002 0.00049 -0.00393 -0.00344 -1.00978 D26 -3.11700 -0.00004 0.00035 -0.00471 -0.00436 -3.12136 D27 1.09038 0.00002 0.00037 -0.00352 -0.00314 1.08723 D28 -3.13442 -0.00003 0.00015 0.00151 0.00166 -3.13276 D29 1.11051 0.00001 0.00021 0.00187 0.00208 1.11259 D30 -1.06824 0.00004 0.00029 0.00334 0.00362 -1.06461 D31 -1.04184 0.00000 0.00000 0.00196 0.00196 -1.03988 D32 -3.08009 0.00004 0.00006 0.00232 0.00237 -3.07772 D33 1.02435 0.00007 0.00014 0.00378 0.00392 1.02827 D34 1.04853 -0.00003 0.00007 0.00114 0.00121 1.04974 D35 -0.98972 0.00001 0.00013 0.00150 0.00163 -0.98810 D36 3.11471 0.00004 0.00021 0.00296 0.00317 3.11789 D37 1.81195 -0.00005 0.00160 0.00267 0.00427 1.81622 D38 -2.45691 0.00004 0.00140 0.00381 0.00521 -2.45170 D39 -0.27907 0.00008 0.00170 0.00524 0.00695 -0.27212 Item Value Threshold Converged? Maximum Force 0.000576 0.000015 NO RMS Force 0.000123 0.000010 NO Maximum Displacement 0.009305 0.000060 NO RMS Displacement 0.002392 0.000040 NO Predicted change in Energy=-3.078581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813207 1.266262 0.092463 2 1 0 -3.193546 2.288989 0.080037 3 1 0 -3.192095 0.706509 -0.761309 4 1 0 -3.109810 0.775001 1.019216 5 6 0 -0.772057 -0.110100 0.021802 6 6 0 -0.751798 2.070694 1.181786 7 1 0 0.317722 -0.069382 0.027323 8 1 0 -1.131344 -0.618887 0.916321 9 1 0 -1.122160 -0.615795 -0.876522 10 1 0 -1.028236 1.562849 2.105973 11 1 0 0.334674 2.110746 1.094849 12 1 0 -1.165745 3.079865 1.177147 13 7 0 -1.310948 1.299821 0.017654 14 6 0 -0.865558 2.000179 -1.293893 15 1 0 0.226848 1.973422 -1.272500 16 1 0 -1.221266 3.032214 -1.219931 17 1 0 -2.083669 1.759863 -2.794341 18 8 0 -1.329426 1.311681 -2.388786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091229 0.000000 3 H 1.088948 1.792235 0.000000 4 H 1.090038 1.783599 1.783741 0.000000 5 C 2.462856 3.409198 2.671460 2.691343 0.000000 6 C 2.466403 2.687683 3.404655 2.695454 2.470190 7 H 3.404541 4.230094 3.680049 3.666717 1.090553 8 H 2.657291 3.661665 2.969481 2.422363 1.090007 9 H 2.709375 3.693699 2.458942 3.078781 1.088708 10 H 2.707085 3.052911 3.692819 2.476832 2.684801 11 H 3.409851 3.675589 4.225554 3.695187 2.703413 12 H 2.679519 2.437440 3.673762 3.019392 3.415507 13 N 1.504495 2.127562 2.120735 2.124727 1.509404 14 C 2.500790 2.718570 2.714775 3.447927 2.488589 15 H 3.406630 3.691616 3.681787 4.221547 2.648414 16 H 2.715739 2.476326 3.082760 3.698025 3.408493 17 H 3.018195 3.126315 2.543891 4.070152 3.625983 18 O 2.891412 3.244251 2.546459 3.882303 2.853605 6 7 8 9 10 6 C 0.000000 7 H 2.656423 0.000000 8 H 2.729171 1.786635 0.000000 9 H 3.404560 1.785710 1.792870 0.000000 10 H 1.090159 2.965901 2.487142 3.694671 0.000000 11 H 1.090681 2.427521 3.103543 3.666428 1.783280 12 H 1.090779 3.666132 3.708096 4.228162 1.784087 13 N 1.504027 2.127763 2.126335 2.122446 2.123720 14 C 2.479294 2.725591 3.437324 2.661459 3.431736 15 H 2.643999 2.422983 3.654543 2.946297 3.627380 16 H 2.629289 3.680220 4.231098 3.665477 3.641144 17 H 4.204769 4.132142 4.509367 3.200981 5.016556 18 O 3.695774 3.233885 3.832762 2.458672 4.511836 11 12 13 14 15 11 H 0.000000 12 H 1.788078 0.000000 13 N 2.127445 2.129334 0.000000 14 C 2.675607 2.713277 1.552105 0.000000 15 H 2.373779 3.027259 2.117322 1.092943 0.000000 16 H 2.937389 2.398193 2.130925 1.094118 1.794669 17 H 4.593180 4.284589 2.952296 1.947534 2.774904 18 O 3.942518 3.983609 2.406541 1.374043 2.026323 16 17 18 16 H 0.000000 17 H 2.200314 0.000000 18 O 2.082824 0.966553 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): 4.5528958 2.6807968 2.6743276 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 284.9139028667 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\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= 0.000024 0.000351 -0.001369 Rot= 1.000000 -0.000101 -0.000176 -0.000093 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707034 A.U. after 9 cycles NFock= 9 Conv=0.73D-09 -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 0.000056351 0.000020535 -0.000051239 2 1 0.000003405 0.000011652 0.000008758 3 1 -0.000029461 -0.000010837 0.000006247 4 1 0.000022541 -0.000019811 -0.000002438 5 6 -0.000040443 0.000072009 0.000004097 6 6 -0.000057438 -0.000044380 -0.000111966 7 1 -0.000011127 -0.000008076 -0.000000131 8 1 0.000000869 -0.000037168 0.000007030 9 1 0.000005509 -0.000011689 -0.000002102 10 1 0.000019124 0.000016534 0.000020070 11 1 0.000000215 0.000016548 0.000022797 12 1 0.000006127 0.000008869 0.000021226 13 7 0.000054086 -0.000072746 0.000206040 14 6 -0.000160800 0.000037009 -0.000211151 15 1 -0.000057081 -0.000098128 -0.000060731 16 1 -0.000009871 0.000031267 0.000000367 17 1 -0.000143928 0.000100025 -0.000068213 18 8 0.000341920 -0.000011613 0.000211339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341920 RMS 0.000083270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226121 RMS 0.000043920 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 4 5 6 7 DE= -2.74D-06 DEPred=-3.08D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 2.4000D+00 6.0176D-02 Trust test= 8.90D-01 RLast= 2.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00249 0.00459 0.00771 Eigenvalues --- 0.04585 0.04914 0.05467 0.05728 0.05749 Eigenvalues --- 0.05770 0.05819 0.05856 0.05879 0.06116 Eigenvalues --- 0.06808 0.09856 0.13626 0.14498 0.14754 Eigenvalues --- 0.15250 0.15797 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16035 0.16138 0.16680 Eigenvalues --- 0.21262 0.28815 0.30591 0.30966 0.31481 Eigenvalues --- 0.31712 0.31865 0.31903 0.31909 0.31917 Eigenvalues --- 0.31924 0.31926 0.31926 0.31935 0.32083 Eigenvalues --- 0.33841 0.36394 0.49243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.29026192D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89428 0.12131 -0.01559 Iteration 1 RMS(Cart)= 0.00064843 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06212 0.00001 -0.00001 0.00005 0.00004 2.06216 R2 2.05781 0.00001 0.00000 0.00003 0.00003 2.05784 R3 2.05987 0.00000 -0.00003 0.00006 0.00003 2.05990 R4 2.84308 -0.00005 -0.00008 -0.00001 -0.00009 2.84299 R5 2.06085 -0.00001 -0.00001 0.00000 -0.00002 2.06083 R6 2.05981 0.00002 -0.00002 0.00011 0.00008 2.05990 R7 2.05736 0.00001 -0.00001 0.00004 0.00003 2.05739 R8 2.85236 -0.00003 0.00004 -0.00016 -0.00013 2.85223 R9 2.06010 0.00000 -0.00002 0.00006 0.00004 2.06014 R10 2.06109 0.00000 -0.00002 0.00005 0.00002 2.06111 R11 2.06127 0.00001 -0.00001 0.00003 0.00002 2.06130 R12 2.84220 -0.00005 0.00013 -0.00040 -0.00027 2.84193 R13 2.93305 0.00013 -0.00013 0.00064 0.00051 2.93356 R14 2.06536 -0.00006 -0.00005 -0.00005 -0.00009 2.06527 R15 2.06758 0.00003 -0.00001 0.00010 0.00009 2.06767 R16 2.59657 -0.00023 -0.00010 -0.00049 -0.00059 2.59598 R17 1.82652 0.00019 -0.00007 0.00051 0.00044 1.82696 A1 1.93004 -0.00001 0.00003 0.00001 0.00004 1.93008 A2 1.91477 0.00002 0.00005 -0.00005 0.00000 1.91477 A3 1.90345 -0.00001 0.00000 -0.00002 -0.00002 1.90343 A4 1.91798 -0.00001 0.00006 -0.00017 -0.00011 1.91787 A5 1.89642 0.00005 0.00000 0.00024 0.00024 1.89667 A6 1.90078 -0.00004 -0.00014 -0.00001 -0.00015 1.90063 A7 1.92054 -0.00002 0.00002 -0.00009 -0.00008 1.92047 A8 1.92076 -0.00001 -0.00002 -0.00005 -0.00007 1.92070 A9 1.89854 0.00000 -0.00001 0.00004 0.00003 1.89857 A10 1.93300 -0.00002 0.00003 -0.00019 -0.00016 1.93284 A11 1.89714 0.00004 0.00003 0.00018 0.00021 1.89735 A12 1.89315 0.00001 -0.00006 0.00013 0.00007 1.89322 A13 1.91482 -0.00003 0.00002 -0.00022 -0.00020 1.91462 A14 1.91598 -0.00003 -0.00001 -0.00014 -0.00015 1.91583 A15 1.89984 0.00003 0.00000 0.00018 0.00018 1.90002 A16 1.92167 -0.00003 0.00000 -0.00014 -0.00014 1.92153 A17 1.90441 0.00003 0.00000 0.00016 0.00017 1.90458 A18 1.90690 0.00002 -0.00001 0.00016 0.00014 1.90705 A19 1.91295 -0.00001 -0.00005 0.00000 -0.00005 1.91290 A20 1.92214 0.00000 0.00000 0.00001 0.00001 1.92216 A21 1.91624 0.00000 -0.00011 0.00001 -0.00010 1.91614 A22 1.92187 0.00002 0.00003 0.00019 0.00022 1.92208 A23 1.89796 0.00001 0.00004 -0.00005 0.00000 1.89796 A24 1.89240 -0.00001 0.00008 -0.00016 -0.00008 1.89233 A25 1.83302 -0.00003 -0.00009 -0.00017 -0.00026 1.83277 A26 1.84961 -0.00001 0.00021 -0.00015 0.00007 1.84967 A27 1.92876 0.00011 -0.00008 0.00032 0.00024 1.92900 A28 1.92487 0.00004 -0.00003 0.00040 0.00037 1.92524 A29 1.91852 -0.00010 -0.00005 -0.00077 -0.00082 1.91770 A30 2.00067 0.00000 0.00003 0.00035 0.00038 2.00105 A31 1.94490 -0.00003 -0.00020 0.00018 -0.00001 1.94489 D1 -3.13298 -0.00001 -0.00045 -0.00087 -0.00132 -3.13430 D2 1.03329 -0.00002 -0.00046 -0.00111 -0.00156 1.03173 D3 -1.04926 -0.00001 -0.00049 -0.00092 -0.00141 -1.05067 D4 -1.02788 0.00001 -0.00041 -0.00072 -0.00113 -1.02902 D5 3.13839 0.00000 -0.00042 -0.00096 -0.00138 3.13701 D6 1.05584 0.00001 -0.00045 -0.00078 -0.00123 1.05461 D7 1.06103 0.00000 -0.00042 -0.00079 -0.00121 1.05982 D8 -1.05588 -0.00001 -0.00043 -0.00103 -0.00146 -1.05734 D9 -3.13843 0.00000 -0.00046 -0.00085 -0.00131 -3.13974 D10 -3.08339 0.00000 0.00017 0.00045 0.00061 -3.08278 D11 -0.96631 0.00000 0.00016 0.00058 0.00073 -0.96558 D12 1.10487 0.00000 0.00030 0.00047 0.00077 1.10564 D13 -0.99227 0.00000 0.00020 0.00046 0.00066 -0.99161 D14 1.12481 0.00000 0.00019 0.00060 0.00079 1.12559 D15 -3.08719 0.00001 0.00033 0.00049 0.00082 -3.08637 D16 1.11073 0.00000 0.00023 0.00041 0.00063 1.11137 D17 -3.05537 0.00000 0.00022 0.00054 0.00076 -3.05462 D18 -0.98419 0.00001 0.00036 0.00043 0.00079 -0.98340 D19 1.08235 0.00000 0.00055 0.00028 0.00083 1.08318 D20 -1.02924 0.00001 0.00059 0.00015 0.00074 -1.02849 D21 -3.10383 0.00000 0.00047 0.00020 0.00067 -3.10316 D22 -3.11160 0.00000 0.00058 0.00022 0.00080 -3.11079 D23 1.06001 0.00001 0.00062 0.00010 0.00071 1.06072 D24 -1.01459 0.00000 0.00050 0.00014 0.00064 -1.01395 D25 -1.00978 0.00000 0.00057 0.00025 0.00082 -1.00896 D26 -3.12136 0.00001 0.00061 0.00013 0.00073 -3.12063 D27 1.08723 0.00000 0.00049 0.00017 0.00066 1.08789 D28 -3.13276 0.00004 -0.00011 0.00060 0.00048 -3.13228 D29 1.11259 0.00001 -0.00013 0.00028 0.00015 1.11274 D30 -1.06461 -0.00005 -0.00026 -0.00025 -0.00051 -1.06512 D31 -1.03988 0.00003 -0.00021 0.00057 0.00036 -1.03952 D32 -3.07772 0.00000 -0.00023 0.00025 0.00002 -3.07769 D33 1.02827 -0.00006 -0.00036 -0.00028 -0.00063 1.02764 D34 1.04974 0.00005 -0.00010 0.00067 0.00057 1.05032 D35 -0.98810 0.00002 -0.00012 0.00036 0.00024 -0.98786 D36 3.11789 -0.00004 -0.00025 -0.00017 -0.00042 3.11747 D37 1.81622 0.00003 0.00022 0.00012 0.00034 1.81655 D38 -2.45170 0.00000 0.00003 -0.00035 -0.00032 -2.45202 D39 -0.27212 -0.00003 -0.00002 -0.00017 -0.00019 -0.27231 Item Value Threshold Converged? Maximum Force 0.000226 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.002942 0.000060 NO RMS Displacement 0.000648 0.000040 NO Predicted change in Energy=-3.851217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813202 1.266283 0.092653 2 1 0 -3.193430 2.289087 0.081594 3 1 0 -3.192438 0.707562 -0.761660 4 1 0 -3.109642 0.773896 1.018879 5 6 0 -0.772235 -0.110107 0.021938 6 6 0 -0.751837 2.070868 1.181620 7 1 0 0.317536 -0.069510 0.028060 8 1 0 -1.131993 -0.619291 0.916096 9 1 0 -1.121839 -0.615638 -0.876692 10 1 0 -1.027444 1.562923 2.106024 11 1 0 0.334594 2.111670 1.094358 12 1 0 -1.166325 3.079832 1.177356 13 7 0 -1.310991 1.299795 0.017805 14 6 0 -0.865690 2.000163 -1.294087 15 1 0 0.226656 1.972853 -1.272812 16 1 0 -1.221266 3.032296 -1.220174 17 1 0 -2.083205 1.759674 -2.794846 18 8 0 -1.328869 1.311573 -2.388823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091249 0.000000 3 H 1.088963 1.792289 0.000000 4 H 1.090054 1.783627 1.783698 0.000000 5 C 2.462721 3.409087 2.672076 2.690506 0.000000 6 C 2.466259 2.686830 3.404626 2.695898 2.470209 7 H 3.404414 4.229980 3.680682 3.665871 1.090545 8 H 2.657049 3.661227 2.969990 2.421287 1.090052 9 H 2.709606 3.694216 2.459974 3.078207 1.088724 10 H 2.707506 3.052397 3.693569 2.477901 2.684693 11 H 3.409797 3.674796 4.225669 3.695686 2.703969 12 H 2.679132 2.436212 3.673226 3.019758 3.415554 13 N 1.504447 2.127520 2.120884 2.124586 1.509338 14 C 2.500885 2.719255 2.714415 3.448023 2.488754 15 H 3.406534 3.692074 3.681364 4.221402 2.648185 16 H 2.715985 2.477174 3.082230 3.698607 3.408690 17 H 3.018937 3.128384 2.543852 4.070606 3.626155 18 O 2.891888 3.245779 2.546640 3.882355 2.853557 6 7 8 9 10 6 C 0.000000 7 H 2.656215 0.000000 8 H 2.729831 1.786618 0.000000 9 H 3.404536 1.785675 1.792821 0.000000 10 H 1.090179 2.965087 2.487753 3.694812 0.000000 11 H 1.090693 2.427926 3.104964 3.666667 1.783182 12 H 1.090792 3.666208 3.708497 4.228191 1.784019 13 N 1.503886 2.127723 2.126467 2.122449 2.123745 14 C 2.479332 2.726104 3.437639 2.661249 3.431923 15 H 2.644105 2.423174 3.654649 2.945443 3.627305 16 H 2.629320 3.680652 4.231513 3.665418 3.641458 17 H 4.204958 4.132587 4.509476 3.200883 5.017158 18 O 3.695613 3.234094 3.832687 2.458363 4.511949 11 12 13 14 15 11 H 0.000000 12 H 1.788011 0.000000 13 N 2.127453 2.129324 0.000000 14 C 2.675404 2.713687 1.552375 0.000000 15 H 2.373692 3.028056 2.117324 1.092895 0.000000 16 H 2.936888 2.398631 2.131244 1.094164 1.794900 17 H 4.592991 4.285077 2.952763 1.947423 2.774436 18 O 3.942057 3.983816 2.406723 1.373731 2.025445 16 17 18 16 H 0.000000 17 H 2.200477 0.000000 18 O 2.082836 0.966785 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): 4.5528838 2.6806799 2.6742137 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 284.9132315135 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\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= 0.000019 0.000017 0.000262 Rot= 1.000000 0.000023 0.000026 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707450 A.U. after 8 cycles NFock= 8 Conv=0.59D-09 -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 0.000024750 0.000028968 -0.000007461 2 1 0.000002223 -0.000004766 -0.000001623 3 1 -0.000004572 -0.000012012 0.000004715 4 1 0.000007933 -0.000005306 -0.000007762 5 6 -0.000018675 0.000026207 0.000009260 6 6 -0.000019801 -0.000015381 -0.000028535 7 1 -0.000002360 -0.000004212 -0.000002712 8 1 0.000005991 -0.000001715 -0.000006209 9 1 0.000001531 0.000000935 0.000001622 10 1 0.000006270 0.000008606 0.000004316 11 1 -0.000004360 0.000004042 0.000005704 12 1 0.000003672 -0.000000678 0.000005230 13 7 0.000000700 -0.000046153 0.000097455 14 6 0.000008396 0.000044008 -0.000064333 15 1 -0.000014814 -0.000023923 0.000011808 16 1 -0.000005108 -0.000004968 0.000003673 17 1 0.000018103 -0.000030675 0.000018412 18 8 -0.000009878 0.000037023 -0.000043561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097455 RMS 0.000022989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071627 RMS 0.000012758 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 4 5 6 7 8 DE= -4.16D-07 DEPred=-3.85D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00260 0.00482 0.00768 Eigenvalues --- 0.04493 0.04921 0.05335 0.05708 0.05759 Eigenvalues --- 0.05787 0.05815 0.05839 0.05877 0.06049 Eigenvalues --- 0.06581 0.09507 0.13645 0.14507 0.14671 Eigenvalues --- 0.14784 0.15671 0.15917 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.16032 0.16121 0.16651 Eigenvalues --- 0.21567 0.25808 0.30946 0.31029 0.31424 Eigenvalues --- 0.31726 0.31864 0.31901 0.31911 0.31919 Eigenvalues --- 0.31924 0.31926 0.31926 0.31936 0.32207 Eigenvalues --- 0.32950 0.38462 0.52438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.53448373D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13815 -0.12027 -0.02585 0.00797 Iteration 1 RMS(Cart)= 0.00027632 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06216 0.00000 0.00000 -0.00001 -0.00001 2.06215 R2 2.05784 0.00000 0.00000 0.00001 0.00002 2.05786 R3 2.05990 -0.00001 0.00001 -0.00002 -0.00001 2.05989 R4 2.84299 -0.00003 0.00001 -0.00013 -0.00011 2.84288 R5 2.06083 0.00000 0.00000 -0.00001 -0.00001 2.06082 R6 2.05990 -0.00001 0.00001 -0.00002 0.00000 2.05990 R7 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R8 2.85223 -0.00002 -0.00002 -0.00010 -0.00012 2.85212 R9 2.06014 0.00000 0.00001 0.00000 0.00001 2.06015 R10 2.06111 0.00000 0.00001 -0.00001 -0.00001 2.06111 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84193 -0.00002 -0.00005 -0.00009 -0.00014 2.84179 R13 2.93356 0.00007 0.00005 0.00033 0.00038 2.93394 R14 2.06527 -0.00001 0.00000 -0.00005 -0.00005 2.06522 R15 2.06767 0.00000 0.00002 -0.00001 0.00001 2.06768 R16 2.59598 0.00001 -0.00006 0.00003 -0.00003 2.59594 R17 1.82696 -0.00004 0.00007 -0.00005 0.00003 1.82698 A1 1.93008 0.00000 0.00000 0.00006 0.00006 1.93014 A2 1.91477 0.00001 0.00000 0.00005 0.00005 1.91482 A3 1.90343 0.00000 0.00000 0.00005 0.00005 1.90348 A4 1.91787 0.00000 -0.00005 -0.00007 -0.00013 1.91774 A5 1.89667 0.00001 0.00004 0.00004 0.00008 1.89675 A6 1.90063 -0.00001 0.00001 -0.00013 -0.00011 1.90051 A7 1.92047 0.00000 -0.00001 -0.00002 -0.00003 1.92044 A8 1.92070 0.00000 -0.00002 -0.00003 -0.00005 1.92065 A9 1.89857 0.00001 0.00000 0.00004 0.00005 1.89862 A10 1.93284 0.00000 -0.00002 -0.00004 -0.00006 1.93278 A11 1.89735 0.00001 0.00002 0.00008 0.00011 1.89746 A12 1.89322 0.00000 0.00002 -0.00003 -0.00001 1.89321 A13 1.91462 -0.00001 -0.00002 -0.00008 -0.00010 1.91452 A14 1.91583 -0.00001 -0.00001 -0.00007 -0.00008 1.91574 A15 1.90002 0.00001 0.00002 0.00012 0.00013 1.90015 A16 1.92153 -0.00001 -0.00001 -0.00006 -0.00008 1.92145 A17 1.90458 0.00001 0.00002 0.00005 0.00007 1.90465 A18 1.90705 0.00001 0.00002 0.00005 0.00007 1.90712 A19 1.91290 0.00000 0.00000 -0.00001 -0.00001 1.91289 A20 1.92216 0.00000 -0.00002 -0.00001 -0.00002 1.92213 A21 1.91614 0.00000 0.00003 -0.00012 -0.00009 1.91605 A22 1.92208 0.00000 0.00002 0.00010 0.00012 1.92220 A23 1.89796 0.00000 0.00001 0.00003 0.00003 1.89799 A24 1.89233 0.00000 -0.00004 0.00001 -0.00003 1.89230 A25 1.83277 -0.00003 0.00000 -0.00032 -0.00032 1.83245 A26 1.84967 -0.00002 -0.00004 -0.00008 -0.00012 1.84956 A27 1.92900 0.00004 0.00009 0.00017 0.00027 1.92927 A28 1.92524 0.00002 0.00006 0.00014 0.00020 1.92544 A29 1.91770 -0.00001 -0.00015 -0.00003 -0.00019 1.91751 A30 2.00105 -0.00001 0.00004 0.00008 0.00012 2.00117 A31 1.94489 0.00001 0.00005 0.00011 0.00016 1.94505 D1 -3.13430 0.00000 -0.00007 0.00045 0.00038 -3.13391 D2 1.03173 0.00000 -0.00008 0.00034 0.00026 1.03199 D3 -1.05067 0.00000 -0.00005 0.00041 0.00036 -1.05031 D4 -1.02902 0.00001 -0.00004 0.00058 0.00054 -1.02848 D5 3.13701 0.00000 -0.00005 0.00046 0.00041 3.13742 D6 1.05461 0.00001 -0.00002 0.00053 0.00051 1.05513 D7 1.05982 0.00000 -0.00008 0.00044 0.00036 1.06018 D8 -1.05734 0.00000 -0.00008 0.00032 0.00024 -1.05710 D9 -3.13974 0.00000 -0.00005 0.00039 0.00034 -3.13940 D10 -3.08278 0.00000 0.00006 -0.00025 -0.00019 -3.08297 D11 -0.96558 0.00000 0.00005 -0.00019 -0.00015 -0.96573 D12 1.10564 0.00000 0.00001 -0.00011 -0.00010 1.10554 D13 -0.99161 0.00000 0.00006 -0.00020 -0.00014 -0.99174 D14 1.12559 0.00000 0.00005 -0.00015 -0.00010 1.12550 D15 -3.08637 0.00000 0.00002 -0.00006 -0.00004 -3.08642 D16 1.11137 0.00000 0.00006 -0.00021 -0.00015 1.11122 D17 -3.05462 0.00000 0.00005 -0.00016 -0.00011 -3.05472 D18 -0.98340 0.00000 0.00002 -0.00008 -0.00006 -0.98345 D19 1.08318 0.00000 -0.00005 0.00031 0.00026 1.08344 D20 -1.02849 0.00000 -0.00004 0.00026 0.00022 -1.02828 D21 -3.10316 0.00000 -0.00004 0.00016 0.00013 -3.10303 D22 -3.11079 0.00000 -0.00005 0.00031 0.00026 -3.11054 D23 1.06072 0.00000 -0.00005 0.00026 0.00021 1.06093 D24 -1.01395 0.00000 -0.00005 0.00017 0.00012 -1.01383 D25 -1.00896 0.00000 -0.00005 0.00030 0.00024 -1.00871 D26 -3.12063 0.00000 -0.00005 0.00025 0.00020 -3.12043 D27 1.08789 0.00000 -0.00004 0.00015 0.00011 1.08800 D28 -3.13228 0.00000 0.00006 0.00004 0.00011 -3.13217 D29 1.11274 0.00000 0.00001 0.00007 0.00008 1.11282 D30 -1.06512 0.00000 -0.00007 -0.00009 -0.00016 -1.06528 D31 -1.03952 0.00000 0.00008 -0.00003 0.00006 -1.03946 D32 -3.07769 0.00000 0.00003 0.00000 0.00003 -3.07766 D33 1.02764 -0.00001 -0.00005 -0.00016 -0.00021 1.02743 D34 1.05032 0.00000 0.00009 0.00012 0.00020 1.05052 D35 -0.98786 0.00001 0.00004 0.00014 0.00017 -0.98768 D36 3.11747 0.00000 -0.00005 -0.00002 -0.00006 3.11741 D37 1.81655 0.00000 -0.00022 -0.00143 -0.00165 1.81490 D38 -2.45202 -0.00002 -0.00025 -0.00174 -0.00199 -2.45401 D39 -0.27231 -0.00001 -0.00027 -0.00152 -0.00179 -0.27410 Item Value Threshold Converged? Maximum Force 0.000072 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000941 0.000060 NO RMS Displacement 0.000276 0.000040 NO Predicted change in Energy=-6.748482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813114 1.266335 0.092583 2 1 0 -3.193354 2.289127 0.081195 3 1 0 -3.192379 0.707249 -0.761491 4 1 0 -3.109523 0.774201 1.018947 5 6 0 -0.772316 -0.110105 0.021897 6 6 0 -0.751909 2.070836 1.181628 7 1 0 0.317456 -0.069630 0.027904 8 1 0 -1.131999 -0.619393 0.916024 9 1 0 -1.122020 -0.615576 -0.876730 10 1 0 -1.027322 1.562890 2.106095 11 1 0 0.334512 2.111860 1.094387 12 1 0 -1.166514 3.079752 1.177492 13 7 0 -1.310957 1.299775 0.017848 14 6 0 -0.865597 2.000313 -1.294169 15 1 0 0.226709 1.972728 -1.272652 16 1 0 -1.221142 3.032447 -1.220037 17 1 0 -2.083701 1.759176 -2.794474 18 8 0 -1.328453 1.311943 -2.389158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091245 0.000000 3 H 1.088973 1.792334 0.000000 4 H 1.090047 1.783650 1.783622 0.000000 5 C 2.462609 3.408997 2.671791 2.690472 0.000000 6 C 2.466132 2.686867 3.404552 2.695564 2.470202 7 H 3.404329 4.229937 3.680438 3.665842 1.090540 8 H 2.657099 3.661368 2.969714 2.421425 1.090051 9 H 2.709420 3.693961 2.459580 3.078188 1.088725 10 H 2.707624 3.052758 3.693594 2.477797 2.684739 11 H 3.409702 3.674754 4.225656 3.695456 2.704151 12 H 2.678955 2.436193 3.673221 3.019268 3.415549 13 N 1.504387 2.127498 2.120897 2.124445 1.509276 14 C 2.500925 2.719098 2.714714 3.448051 2.488895 15 H 3.406373 3.691861 3.681424 4.221177 2.648037 16 H 2.715971 2.476964 3.082627 3.698473 3.408735 17 H 3.018283 3.127563 2.543371 4.069971 3.625726 18 O 2.892290 3.245827 2.547386 3.882854 2.853891 6 7 8 9 10 6 C 0.000000 7 H 2.656354 0.000000 8 H 2.729899 1.786593 0.000000 9 H 3.404501 1.785640 1.792786 0.000000 10 H 1.090183 2.965203 2.487888 3.694851 0.000000 11 H 1.090690 2.428287 3.105191 3.666837 1.783119 12 H 1.090791 3.666378 3.708535 4.228150 1.783969 13 N 1.503813 2.127699 2.126489 2.122389 2.123783 14 C 2.479410 2.726199 3.437846 2.661369 3.432097 15 H 2.644014 2.422996 3.654515 2.945359 3.627188 16 H 2.629234 3.680696 4.231624 3.665482 3.641472 17 H 4.204782 4.132300 4.509005 3.200316 5.016975 18 O 3.695787 3.234185 3.833130 2.458736 4.512311 11 12 13 14 15 11 H 0.000000 12 H 1.787959 0.000000 13 N 2.127436 2.129309 0.000000 14 C 2.675426 2.713825 1.552574 0.000000 15 H 2.373573 3.028164 2.117232 1.092866 0.000000 16 H 2.936681 2.398618 2.131332 1.094170 1.795005 17 H 4.592970 4.285051 2.952513 1.947521 2.774804 18 O 3.942132 3.984014 2.407101 1.373714 2.025278 16 17 18 16 H 0.000000 17 H 2.200927 0.000000 18 O 2.082906 0.966798 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): 4.5529746 2.6804122 2.6739476 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 284.9087436201 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\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= 0.000058 0.000065 -0.000092 Rot= 1.000000 -0.000027 0.000030 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707530 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -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 0.000007018 0.000006003 0.000006292 2 1 -0.000001089 -0.000005060 -0.000000490 3 1 -0.000001057 -0.000002088 0.000001027 4 1 -0.000008113 -0.000001232 -0.000001671 5 6 -0.000004151 0.000006961 0.000000806 6 6 0.000005108 0.000006159 0.000002390 7 1 0.000002236 -0.000001042 -0.000000588 8 1 0.000001246 0.000005436 -0.000001246 9 1 0.000003665 0.000001759 -0.000001298 10 1 -0.000001885 -0.000000962 -0.000003620 11 1 0.000000501 -0.000000075 -0.000001695 12 1 -0.000000437 -0.000000140 -0.000002017 13 7 -0.000024420 -0.000025880 0.000028841 14 6 0.000015531 0.000005970 -0.000041214 15 1 -0.000002954 0.000000483 -0.000006636 16 1 -0.000001933 -0.000010087 -0.000003733 17 1 0.000028968 -0.000018929 0.000028590 18 8 -0.000018234 0.000032724 -0.000003736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041214 RMS 0.000012266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043210 RMS 0.000007726 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 4 5 6 7 8 9 DE= -8.04D-08 DEPred=-6.75D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.54D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00259 0.00382 0.00759 Eigenvalues --- 0.04334 0.04924 0.05395 0.05731 0.05758 Eigenvalues --- 0.05765 0.05815 0.05851 0.05877 0.06304 Eigenvalues --- 0.06761 0.09344 0.13670 0.14503 0.14535 Eigenvalues --- 0.14924 0.15811 0.15911 0.16000 0.16000 Eigenvalues --- 0.16010 0.16017 0.16075 0.16159 0.17158 Eigenvalues --- 0.21608 0.24002 0.30943 0.31244 0.31511 Eigenvalues --- 0.31767 0.31881 0.31906 0.31910 0.31921 Eigenvalues --- 0.31925 0.31926 0.31933 0.31966 0.32540 Eigenvalues --- 0.32850 0.39235 0.55769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01552572D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15971 -0.11703 -0.03566 -0.01130 0.00428 Iteration 1 RMS(Cart)= 0.00019954 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 -0.00001 -0.00001 2.06214 R2 2.05786 0.00000 0.00000 0.00000 0.00001 2.05787 R3 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.84288 0.00000 -0.00001 0.00000 -0.00002 2.84286 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R6 2.05990 0.00000 0.00000 -0.00001 -0.00001 2.05989 R7 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R8 2.85212 -0.00001 -0.00002 -0.00005 -0.00007 2.85205 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84179 0.00000 -0.00003 -0.00002 -0.00006 2.84174 R13 2.93394 0.00003 0.00006 0.00019 0.00025 2.93419 R14 2.06522 0.00000 -0.00001 -0.00002 -0.00003 2.06519 R15 2.06768 -0.00001 0.00001 -0.00003 -0.00002 2.06766 R16 2.59594 -0.00003 -0.00002 -0.00011 -0.00013 2.59581 R17 1.82698 -0.00004 0.00003 -0.00004 -0.00002 1.82697 A1 1.93014 0.00000 0.00001 -0.00002 0.00000 1.93014 A2 1.91482 0.00000 0.00001 -0.00002 -0.00001 1.91481 A3 1.90348 0.00000 0.00001 0.00002 0.00003 1.90350 A4 1.91774 -0.00001 -0.00005 -0.00004 -0.00009 1.91765 A5 1.89675 0.00000 0.00003 0.00000 0.00002 1.89677 A6 1.90051 0.00001 -0.00001 0.00006 0.00005 1.90056 A7 1.92044 0.00000 -0.00001 -0.00001 -0.00001 1.92042 A8 1.92065 0.00000 -0.00002 -0.00002 -0.00003 1.92061 A9 1.89862 0.00000 0.00001 0.00002 0.00002 1.89864 A10 1.93278 0.00000 -0.00001 0.00002 0.00001 1.93279 A11 1.89746 0.00000 0.00002 -0.00002 0.00000 1.89746 A12 1.89321 0.00000 0.00000 0.00000 0.00001 1.89322 A13 1.91452 0.00000 -0.00002 0.00000 -0.00002 1.91450 A14 1.91574 0.00000 -0.00001 0.00000 -0.00001 1.91573 A15 1.90015 -0.00001 0.00002 -0.00002 0.00001 1.90016 A16 1.92145 0.00000 -0.00002 0.00000 -0.00001 1.92144 A17 1.90465 0.00000 0.00001 0.00000 0.00002 1.90466 A18 1.90712 0.00000 0.00002 0.00000 0.00002 1.90713 A19 1.91289 0.00000 0.00000 0.00003 0.00003 1.91292 A20 1.92213 0.00000 -0.00001 0.00003 0.00001 1.92215 A21 1.91605 0.00000 0.00001 -0.00001 0.00000 1.91605 A22 1.92220 0.00000 0.00002 0.00001 0.00003 1.92224 A23 1.89799 0.00000 0.00001 -0.00003 -0.00002 1.89797 A24 1.89230 0.00000 -0.00002 -0.00003 -0.00005 1.89225 A25 1.83245 0.00001 -0.00004 0.00005 0.00001 1.83246 A26 1.84956 0.00000 -0.00004 -0.00004 -0.00008 1.84948 A27 1.92927 0.00000 0.00009 0.00000 0.00009 1.92936 A28 1.92544 0.00000 0.00005 0.00004 0.00009 1.92553 A29 1.91751 0.00000 -0.00009 0.00000 -0.00009 1.91742 A30 2.00117 0.00000 0.00003 -0.00005 -0.00002 2.00115 A31 1.94505 -0.00002 0.00005 -0.00008 -0.00003 1.94502 D1 -3.13391 0.00000 0.00006 0.00007 0.00012 -3.13379 D2 1.03199 0.00000 0.00004 0.00001 0.00005 1.03204 D3 -1.05031 0.00000 0.00007 0.00004 0.00011 -1.05020 D4 -1.02848 0.00000 0.00009 0.00006 0.00015 -1.02833 D5 3.13742 0.00000 0.00008 0.00001 0.00008 3.13750 D6 1.05513 0.00000 0.00011 0.00003 0.00013 1.05526 D7 1.06018 0.00000 0.00005 0.00004 0.00009 1.06027 D8 -1.05710 0.00000 0.00003 -0.00001 0.00002 -1.05708 D9 -3.13940 0.00000 0.00006 0.00001 0.00007 -3.13933 D10 -3.08297 0.00000 -0.00002 0.00021 0.00020 -3.08277 D11 -0.96573 0.00000 -0.00002 0.00027 0.00025 -0.96548 D12 1.10554 0.00000 -0.00003 0.00023 0.00020 1.10575 D13 -0.99174 0.00000 0.00000 0.00021 0.00020 -0.99154 D14 1.12550 0.00000 -0.00001 0.00026 0.00026 1.12575 D15 -3.08642 0.00000 -0.00002 0.00022 0.00021 -3.08621 D16 1.11122 0.00000 0.00000 0.00022 0.00022 1.11144 D17 -3.05472 0.00000 -0.00001 0.00028 0.00027 -3.05445 D18 -0.98345 0.00000 -0.00001 0.00024 0.00022 -0.98323 D19 1.08344 0.00000 0.00000 -0.00005 -0.00005 1.08339 D20 -1.02828 0.00000 0.00000 -0.00012 -0.00012 -1.02839 D21 -3.10303 0.00000 -0.00001 -0.00007 -0.00008 -3.10312 D22 -3.11054 0.00000 0.00000 -0.00006 -0.00006 -3.11060 D23 1.06093 0.00000 -0.00001 -0.00012 -0.00012 1.06081 D24 -1.01383 0.00000 -0.00002 -0.00007 -0.00009 -1.01391 D25 -1.00871 0.00000 -0.00001 -0.00005 -0.00006 -1.00877 D26 -3.12043 0.00000 -0.00001 -0.00011 -0.00012 -3.12055 D27 1.08800 0.00000 -0.00002 -0.00006 -0.00008 1.08791 D28 -3.13217 0.00000 0.00003 0.00009 0.00013 -3.13204 D29 1.11282 0.00000 0.00001 0.00004 0.00005 1.11287 D30 -1.06528 0.00000 -0.00005 0.00013 0.00007 -1.06521 D31 -1.03946 0.00000 0.00004 0.00010 0.00014 -1.03932 D32 -3.07766 0.00000 0.00002 0.00005 0.00007 -3.07759 D33 1.02743 0.00000 -0.00005 0.00013 0.00009 1.02751 D34 1.05052 0.00000 0.00006 0.00008 0.00014 1.05066 D35 -0.98768 0.00000 0.00004 0.00003 0.00007 -0.98761 D36 3.11741 0.00000 -0.00003 0.00012 0.00009 3.11749 D37 1.81490 -0.00001 -0.00040 -0.00077 -0.00117 1.81373 D38 -2.45401 0.00000 -0.00045 -0.00070 -0.00115 -2.45516 D39 -0.27410 0.00000 -0.00044 -0.00068 -0.00112 -0.27522 Item Value Threshold Converged? Maximum Force 0.000043 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.001018 0.000060 NO RMS Displacement 0.000200 0.000040 NO Predicted change in Energy=-1.809585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813095 1.266331 0.092551 2 1 0 -3.193352 2.289109 0.081055 3 1 0 -3.192359 0.707146 -0.761465 4 1 0 -3.109596 0.774262 1.018921 5 6 0 -0.772303 -0.110090 0.021893 6 6 0 -0.751918 2.070831 1.181605 7 1 0 0.317470 -0.069631 0.028141 8 1 0 -1.132173 -0.619472 0.915887 9 1 0 -1.121784 -0.615476 -0.876866 10 1 0 -1.027406 1.562966 2.106093 11 1 0 0.334512 2.111787 1.094434 12 1 0 -1.166450 3.079777 1.177400 13 7 0 -1.310944 1.299750 0.017867 14 6 0 -0.865499 2.000357 -1.294243 15 1 0 0.226789 1.972648 -1.272768 16 1 0 -1.221013 3.032484 -1.220010 17 1 0 -2.084171 1.758977 -2.793935 18 8 0 -1.328330 1.312174 -2.389272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091238 0.000000 3 H 1.088977 1.792330 0.000000 4 H 1.090049 1.783639 1.783572 0.000000 5 C 2.462592 3.408978 2.671740 2.690554 0.000000 6 C 2.466112 2.686904 3.404542 2.695589 2.470175 7 H 3.404318 4.229932 3.680456 3.665867 1.090541 8 H 2.656997 3.661317 2.969476 2.421427 1.090046 9 H 2.709521 3.693998 2.459660 3.078438 1.088725 10 H 2.707588 3.052767 3.693553 2.477804 2.684787 11 H 3.409692 3.674807 4.225659 3.695478 2.704093 12 H 2.678978 2.436280 3.673266 3.019326 3.415523 13 N 1.504378 2.127507 2.120910 2.124476 1.509237 14 C 2.501025 2.719140 2.714871 3.448189 2.488953 15 H 3.406447 3.691931 3.681508 4.221307 2.648043 16 H 2.716034 2.476994 3.082801 3.698530 3.408729 17 H 3.017587 3.126802 2.542708 4.069279 3.625369 18 O 2.892417 3.245801 2.547630 3.883045 2.854070 6 7 8 9 10 6 C 0.000000 7 H 2.656248 0.000000 8 H 2.730006 1.786584 0.000000 9 H 3.404461 1.785619 1.792787 0.000000 10 H 1.090183 2.965122 2.488092 3.694938 0.000000 11 H 1.090691 2.428139 3.105290 3.666714 1.783110 12 H 1.090791 3.666277 3.708640 4.228108 1.783962 13 N 1.503783 2.127685 2.126455 2.122362 2.123762 14 C 2.479454 2.726347 3.437920 2.661291 3.432173 15 H 2.644137 2.423117 3.654597 2.945128 3.627334 16 H 2.629179 3.680751 4.231634 3.665407 3.641419 17 H 4.204411 4.132288 4.508447 3.199901 5.016518 18 O 3.695805 3.234490 3.833250 2.458834 4.512400 11 12 13 14 15 11 H 0.000000 12 H 1.787952 0.000000 13 N 2.127423 2.129294 0.000000 14 C 2.675485 2.713805 1.552708 0.000000 15 H 2.373733 3.028229 2.117346 1.092850 0.000000 16 H 2.936663 2.398497 2.131383 1.094160 1.795039 17 H 4.592812 4.284650 2.952118 1.947435 2.774913 18 O 3.942161 3.983939 2.407233 1.373644 2.025142 16 17 18 16 H 0.000000 17 H 2.200932 0.000000 18 O 2.082824 0.966789 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): 4.5529104 2.6803547 2.6738492 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 284.9074268865 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\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= 0.000044 0.000044 -0.000072 Rot= 1.000000 -0.000014 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707550 A.U. after 7 cycles NFock= 7 Conv=0.56D-09 -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 0.000004057 -0.000001472 0.000000361 2 1 -0.000000769 0.000000046 -0.000000158 3 1 0.000001198 -0.000000445 -0.000000729 4 1 -0.000002280 0.000000504 0.000001349 5 6 0.000001637 -0.000002433 0.000000558 6 6 0.000008559 0.000009343 0.000014239 7 1 0.000001503 0.000000768 0.000000067 8 1 0.000000971 0.000001475 0.000000910 9 1 0.000000017 0.000000187 -0.000001394 10 1 -0.000001762 -0.000001367 -0.000001991 11 1 -0.000000515 -0.000000063 -0.000003157 12 1 -0.000001606 -0.000000031 -0.000002142 13 7 -0.000014354 -0.000005720 -0.000001680 14 6 0.000004224 0.000004001 -0.000005463 15 1 0.000002575 0.000002885 0.000002232 16 1 0.000001486 -0.000001431 0.000000906 17 1 0.000022913 -0.000015036 0.000015559 18 8 -0.000027854 0.000008790 -0.000019467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027854 RMS 0.000007443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031213 RMS 0.000003976 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 4 5 6 7 8 9 10 DE= -1.92D-08 DEPred=-1.81D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.19D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00240 0.00260 0.00364 0.00757 Eigenvalues --- 0.04269 0.04927 0.05411 0.05731 0.05757 Eigenvalues --- 0.05781 0.05818 0.05865 0.05882 0.06315 Eigenvalues --- 0.06661 0.09233 0.13700 0.14505 0.14686 Eigenvalues --- 0.15166 0.15830 0.15908 0.16000 0.16001 Eigenvalues --- 0.16005 0.16037 0.16066 0.16157 0.17046 Eigenvalues --- 0.21756 0.23865 0.30845 0.31011 0.31619 Eigenvalues --- 0.31779 0.31878 0.31901 0.31912 0.31915 Eigenvalues --- 0.31925 0.31926 0.31930 0.32060 0.32712 Eigenvalues --- 0.33506 0.40937 0.48936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.21968804D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16202 -0.13812 -0.08335 0.05230 0.00715 Iteration 1 RMS(Cart)= 0.00005033 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 2.06214 0.00000 -0.00001 0.00001 0.00000 2.06214 R2 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R3 2.05989 0.00000 0.00000 0.00001 0.00000 2.05990 R4 2.84286 0.00000 0.00000 -0.00001 -0.00001 2.84285 R5 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R6 2.05989 0.00000 -0.00001 0.00001 0.00000 2.05989 R7 2.05739 0.00000 0.00000 0.00001 0.00001 2.05740 R8 2.85205 0.00000 0.00000 0.00001 0.00000 2.85205 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84174 0.00001 0.00001 0.00002 0.00004 2.84177 R13 2.93419 0.00001 0.00000 0.00004 0.00005 2.93424 R14 2.06519 0.00000 0.00000 0.00001 0.00000 2.06519 R15 2.06766 0.00000 -0.00001 0.00001 0.00000 2.06766 R16 2.59581 0.00001 0.00001 0.00000 0.00001 2.59582 R17 1.82697 -0.00003 -0.00003 -0.00003 -0.00006 1.82690 A1 1.93014 0.00000 0.00000 -0.00001 0.00000 1.93013 A2 1.91481 0.00000 0.00000 -0.00001 -0.00001 1.91480 A3 1.90350 0.00000 0.00001 -0.00001 0.00000 1.90351 A4 1.91765 0.00000 -0.00001 0.00001 -0.00001 1.91765 A5 1.89677 0.00000 -0.00001 0.00000 -0.00001 1.89676 A6 1.90056 0.00000 0.00001 0.00002 0.00003 1.90059 A7 1.92042 0.00000 0.00000 -0.00001 0.00000 1.92042 A8 1.92061 0.00000 -0.00001 0.00000 0.00000 1.92061 A9 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A10 1.93279 0.00000 0.00001 0.00000 0.00001 1.93281 A11 1.89746 0.00000 -0.00001 0.00001 0.00000 1.89746 A12 1.89322 0.00000 -0.00001 0.00000 0.00000 1.89321 A13 1.91450 0.00000 0.00001 0.00001 0.00002 1.91453 A14 1.91573 0.00000 0.00001 0.00001 0.00001 1.91575 A15 1.90016 0.00000 -0.00001 -0.00001 -0.00002 1.90014 A16 1.92144 0.00000 0.00000 0.00001 0.00001 1.92145 A17 1.90466 0.00000 -0.00001 -0.00001 -0.00002 1.90464 A18 1.90713 0.00000 -0.00001 -0.00001 -0.00001 1.90712 A19 1.91292 0.00000 0.00000 0.00001 0.00001 1.91293 A20 1.92215 0.00000 0.00000 0.00001 0.00001 1.92216 A21 1.91605 0.00000 0.00000 -0.00001 0.00000 1.91604 A22 1.92224 0.00000 0.00000 0.00001 0.00000 1.92224 A23 1.89797 0.00000 0.00000 -0.00002 -0.00002 1.89795 A24 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A25 1.83246 0.00000 0.00001 -0.00001 0.00000 1.83246 A26 1.84948 0.00000 -0.00001 -0.00001 -0.00002 1.84946 A27 1.92936 0.00000 0.00001 0.00000 0.00001 1.92937 A28 1.92553 0.00000 0.00000 -0.00001 -0.00001 1.92551 A29 1.91742 0.00000 0.00002 -0.00001 0.00001 1.91743 A30 2.00115 0.00000 -0.00002 0.00003 0.00001 2.00116 A31 1.94502 0.00000 -0.00001 -0.00001 -0.00002 1.94500 D1 -3.13379 0.00000 0.00008 -0.00002 0.00007 -3.13372 D2 1.03204 0.00000 0.00009 -0.00004 0.00005 1.03209 D3 -1.05020 0.00000 0.00009 -0.00004 0.00005 -1.05016 D4 -1.02833 0.00000 0.00009 -0.00003 0.00006 -1.02827 D5 3.13750 0.00000 0.00009 -0.00005 0.00004 3.13754 D6 1.05526 0.00000 0.00009 -0.00005 0.00004 1.05529 D7 1.06027 0.00000 0.00007 -0.00001 0.00006 1.06033 D8 -1.05708 0.00000 0.00008 -0.00003 0.00005 -1.05704 D9 -3.13933 0.00000 0.00008 -0.00003 0.00004 -3.13929 D10 -3.08277 0.00000 0.00000 -0.00003 -0.00002 -3.08280 D11 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D12 1.10575 0.00000 0.00000 -0.00001 -0.00002 1.10573 D13 -0.99154 0.00000 0.00000 -0.00003 -0.00003 -0.99157 D14 1.12575 0.00000 0.00000 0.00000 0.00000 1.12575 D15 -3.08621 0.00000 0.00000 -0.00002 -0.00002 -3.08623 D16 1.11144 0.00000 0.00001 -0.00003 -0.00002 1.11142 D17 -3.05445 0.00000 0.00001 0.00000 0.00001 -3.05444 D18 -0.98323 0.00000 0.00001 -0.00001 -0.00001 -0.98324 D19 1.08339 0.00000 -0.00003 0.00010 0.00007 1.08346 D20 -1.02839 0.00000 -0.00003 0.00008 0.00005 -1.02834 D21 -3.10312 0.00000 -0.00003 0.00010 0.00008 -3.10304 D22 -3.11060 0.00000 -0.00003 0.00010 0.00008 -3.11052 D23 1.06081 0.00000 -0.00002 0.00008 0.00006 1.06086 D24 -1.01391 0.00000 -0.00003 0.00011 0.00008 -1.01383 D25 -1.00877 0.00000 -0.00003 0.00011 0.00008 -1.00869 D26 -3.12055 0.00000 -0.00003 0.00008 0.00005 -3.12050 D27 1.08791 0.00000 -0.00003 0.00011 0.00008 1.08799 D28 -3.13204 0.00000 -0.00002 0.00004 0.00002 -3.13202 D29 1.11287 0.00000 -0.00001 0.00006 0.00004 1.11291 D30 -1.06521 0.00000 0.00001 0.00002 0.00004 -1.06517 D31 -1.03932 0.00000 -0.00001 0.00003 0.00002 -1.03930 D32 -3.07759 0.00000 -0.00001 0.00005 0.00004 -3.07755 D33 1.02751 0.00000 0.00002 0.00002 0.00004 1.02755 D34 1.05066 0.00000 -0.00002 0.00003 0.00001 1.05067 D35 -0.98761 0.00000 -0.00001 0.00004 0.00003 -0.98758 D36 3.11749 0.00000 0.00001 0.00001 0.00002 3.11752 D37 1.81373 0.00000 -0.00028 0.00004 -0.00023 1.81350 D38 -2.45516 0.00000 -0.00025 0.00003 -0.00023 -2.45539 D39 -0.27522 0.00000 -0.00026 0.00004 -0.00023 -0.27545 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000238 0.000060 NO RMS Displacement 0.000050 0.000040 NO Predicted change in Energy=-2.196662D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813097 1.266340 0.092530 2 1 0 -3.193350 2.289119 0.080973 3 1 0 -3.192340 0.707117 -0.761472 4 1 0 -3.109646 0.774319 1.018914 5 6 0 -0.772302 -0.110090 0.021889 6 6 0 -0.751916 2.070836 1.181628 7 1 0 0.317473 -0.069624 0.028131 8 1 0 -1.132162 -0.619477 0.915883 9 1 0 -1.121781 -0.615467 -0.876880 10 1 0 -1.027364 1.562919 2.106099 11 1 0 0.334509 2.111837 1.094405 12 1 0 -1.166502 3.079760 1.177449 13 7 0 -1.310950 1.299748 0.017873 14 6 0 -0.865475 2.000356 -1.294255 15 1 0 0.226814 1.972621 -1.272773 16 1 0 -1.220952 3.032492 -1.219998 17 1 0 -2.084254 1.758921 -2.793809 18 8 0 -1.328326 1.312200 -2.389298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091240 0.000000 3 H 1.088979 1.792329 0.000000 4 H 1.090051 1.783636 1.783572 0.000000 5 C 2.462599 3.408984 2.671716 2.690616 0.000000 6 C 2.466134 2.686948 3.404561 2.695612 2.470192 7 H 3.404323 4.229934 3.680432 3.665929 1.090543 8 H 2.657020 3.661353 2.969462 2.421513 1.090046 9 H 2.709521 3.693982 2.459626 3.078498 1.088728 10 H 2.707630 3.052867 3.693573 2.477854 2.684762 11 H 3.409698 3.674814 4.225656 3.695518 2.704122 12 H 2.678958 2.436285 3.673263 3.019271 3.415531 13 N 1.504373 2.127503 2.120900 2.124492 1.509238 14 C 2.501037 2.719125 2.714889 3.448220 2.488955 15 H 3.406457 3.691927 3.681513 4.221341 2.648031 16 H 2.716054 2.476990 3.082853 3.698545 3.408723 17 H 3.017416 3.126591 2.542545 4.069118 3.625269 18 O 2.892425 3.245755 2.547644 3.883082 2.854102 6 7 8 9 10 6 C 0.000000 7 H 2.656260 0.000000 8 H 2.730018 1.786585 0.000000 9 H 3.404479 1.785621 1.792798 0.000000 10 H 1.090183 2.965086 2.488062 3.694922 0.000000 11 H 1.090691 2.428168 3.105330 3.666733 1.783124 12 H 1.090791 3.666297 3.708632 4.228117 1.783972 13 N 1.503802 2.127685 2.126456 2.122361 2.123763 14 C 2.479487 2.726332 3.437930 2.661283 3.432196 15 H 2.644171 2.423084 3.654587 2.945105 3.627340 16 H 2.629179 3.680720 4.231637 3.665402 3.641434 17 H 4.204344 4.132217 4.508334 3.199795 5.016426 18 O 3.695848 3.234510 3.833286 2.458856 4.512431 11 12 13 14 15 11 H 0.000000 12 H 1.787961 0.000000 13 N 2.127426 2.129301 0.000000 14 C 2.675459 2.713863 1.552733 0.000000 15 H 2.373712 3.028312 2.117367 1.092852 0.000000 16 H 2.936584 2.398531 2.131391 1.094158 1.795032 17 H 4.592730 4.284597 2.952016 1.947403 2.774933 18 O 3.942160 3.983986 2.407266 1.373649 2.025153 16 17 18 16 H 0.000000 17 H 2.200944 0.000000 18 O 2.082834 0.966755 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): 4.5528841 2.6803256 2.6738139 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 284.9064024917 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\nl411\Desktop\Mini Project\Part 2\nl_mlc4_opt_631g_dp.chk" B after Tr= -0.000002 0.000002 -0.000009 Rot= 1.000000 -0.000002 0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707552 A.U. after 7 cycles NFock= 7 Conv=0.28D-09 -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 0.000001931 -0.000000950 -0.000000197 2 1 -0.000000471 -0.000000363 -0.000000053 3 1 0.000000478 -0.000000258 0.000000265 4 1 0.000000404 0.000000338 0.000000398 5 6 0.000001434 -0.000001266 0.000000501 6 6 0.000002576 0.000003501 0.000004602 7 1 0.000000209 0.000000620 0.000000445 8 1 0.000000442 0.000000539 0.000000335 9 1 0.000000389 0.000000294 0.000000745 10 1 -0.000000400 0.000000269 -0.000001048 11 1 -0.000000602 0.000000242 -0.000001076 12 1 -0.000000577 -0.000000282 -0.000001222 13 7 -0.000005139 -0.000001581 -0.000003519 14 6 0.000001131 -0.000000200 -0.000001584 15 1 -0.000000063 0.000000620 0.000000277 16 1 -0.000000394 -0.000000495 -0.000000833 17 1 -0.000002855 0.000000669 -0.000001049 18 8 0.000001508 -0.000001697 0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005139 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003142 RMS 0.000000741 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 4 5 6 7 8 9 10 11 DE= -2.39D-09 DEPred=-2.20D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.01D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00244 0.00260 0.00356 0.00753 Eigenvalues --- 0.04361 0.04929 0.05421 0.05733 0.05758 Eigenvalues --- 0.05789 0.05817 0.05862 0.05877 0.06336 Eigenvalues --- 0.06587 0.09302 0.13744 0.14504 0.14587 Eigenvalues --- 0.14736 0.15761 0.15895 0.15920 0.16000 Eigenvalues --- 0.16005 0.16022 0.16087 0.16157 0.17011 Eigenvalues --- 0.21188 0.24351 0.29281 0.30959 0.31638 Eigenvalues --- 0.31830 0.31882 0.31901 0.31913 0.31916 Eigenvalues --- 0.31925 0.31927 0.31935 0.32107 0.32832 Eigenvalues --- 0.33367 0.42067 0.52668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.81039087D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.95622 0.07749 -0.05014 0.00877 0.00765 Iteration 1 RMS(Cart)= 0.00001545 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 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R2 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R4 2.84285 0.00000 0.00000 -0.00001 -0.00001 2.84284 R5 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R6 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06129 R12 2.84177 0.00000 0.00000 0.00001 0.00001 2.84179 R13 2.93424 0.00000 0.00000 0.00000 0.00000 2.93424 R14 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R15 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R16 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R17 1.82690 0.00000 0.00000 0.00001 0.00001 1.82691 A1 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A2 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A3 1.90351 0.00000 0.00000 0.00000 0.00000 1.90351 A4 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A5 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A6 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A7 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A8 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A9 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A10 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 A11 1.89746 0.00000 0.00000 0.00000 0.00000 1.89746 A12 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A13 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A14 1.91575 0.00000 0.00000 0.00000 0.00001 1.91575 A15 1.90014 0.00000 0.00000 -0.00001 -0.00001 1.90013 A16 1.92145 0.00000 0.00000 0.00001 0.00001 1.92146 A17 1.90464 0.00000 0.00000 -0.00001 -0.00001 1.90464 A18 1.90712 0.00000 0.00000 -0.00001 -0.00001 1.90711 A19 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A20 1.92216 0.00000 0.00000 0.00000 0.00000 1.92216 A21 1.91604 0.00000 0.00000 0.00000 0.00000 1.91605 A22 1.92224 0.00000 0.00000 0.00000 0.00000 1.92223 A23 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A24 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A25 1.83246 0.00000 0.00001 -0.00001 0.00000 1.83246 A26 1.84946 0.00000 0.00000 0.00000 0.00000 1.84946 A27 1.92937 0.00000 0.00000 -0.00001 -0.00001 1.92936 A28 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A29 1.91743 0.00000 0.00001 0.00001 0.00001 1.91744 A30 2.00116 0.00000 -0.00001 0.00000 0.00000 2.00116 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -3.13372 0.00000 0.00000 0.00001 0.00001 -3.13371 D2 1.03209 0.00000 0.00001 0.00001 0.00002 1.03211 D3 -1.05016 0.00000 0.00001 0.00001 0.00002 -1.05014 D4 -1.02827 0.00000 0.00000 0.00001 0.00001 -1.02826 D5 3.13754 0.00000 0.00000 0.00001 0.00002 3.13756 D6 1.05529 0.00000 0.00000 0.00001 0.00002 1.05531 D7 1.06033 0.00000 0.00000 0.00001 0.00002 1.06035 D8 -1.05704 0.00000 0.00001 0.00001 0.00002 -1.05702 D9 -3.13929 0.00000 0.00000 0.00001 0.00002 -3.13927 D10 -3.08280 0.00000 0.00001 0.00002 0.00002 -3.08278 D11 -0.96548 0.00000 0.00001 0.00002 0.00002 -0.96546 D12 1.10573 0.00000 0.00000 0.00002 0.00002 1.10575 D13 -0.99157 0.00000 0.00001 0.00002 0.00002 -0.99155 D14 1.12575 0.00000 0.00000 0.00002 0.00002 1.12577 D15 -3.08623 0.00000 0.00000 0.00002 0.00002 -3.08621 D16 1.11142 0.00000 0.00001 0.00002 0.00002 1.11144 D17 -3.05444 0.00000 0.00000 0.00002 0.00002 -3.05442 D18 -0.98324 0.00000 0.00000 0.00002 0.00002 -0.98322 D19 1.08346 0.00000 -0.00002 0.00001 -0.00001 1.08345 D20 -1.02834 0.00000 -0.00002 0.00001 -0.00001 -1.02835 D21 -3.10304 0.00000 -0.00001 0.00001 -0.00001 -3.10305 D22 -3.11052 0.00000 -0.00002 0.00001 -0.00001 -3.11053 D23 1.06086 0.00000 -0.00002 0.00001 -0.00001 1.06086 D24 -1.01383 0.00000 -0.00001 0.00001 -0.00001 -1.01384 D25 -1.00869 0.00000 -0.00002 0.00001 -0.00001 -1.00870 D26 -3.12050 0.00000 -0.00002 0.00001 -0.00001 -3.12050 D27 1.08799 0.00000 -0.00001 0.00001 -0.00001 1.08799 D28 -3.13202 0.00000 0.00000 0.00001 0.00001 -3.13201 D29 1.11291 0.00000 0.00000 0.00001 0.00001 1.11292 D30 -1.06517 0.00000 0.00001 0.00001 0.00002 -1.06515 D31 -1.03930 0.00000 0.00000 0.00001 0.00001 -1.03929 D32 -3.07755 0.00000 0.00000 0.00001 0.00001 -3.07754 D33 1.02755 0.00000 0.00001 0.00001 0.00002 1.02757 D34 1.05067 0.00000 0.00000 0.00001 0.00001 1.05068 D35 -0.98758 0.00000 0.00000 0.00001 0.00001 -0.98757 D36 3.11752 0.00000 0.00001 0.00001 0.00002 3.11754 D37 1.81350 0.00000 0.00000 -0.00002 -0.00003 1.81347 D38 -2.45539 0.00000 0.00001 -0.00003 -0.00002 -2.45541 D39 -0.27545 0.00000 0.00000 -0.00002 -0.00002 -0.27547 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000059 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-1.260212D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,8) 1.09 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5092 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0907 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5527 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0929 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0942 -DE/DX = 0.0 ! ! R16 R(14,18) 1.3736 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.5885 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7099 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.0628 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8731 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.6766 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8958 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0321 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.0427 -DE/DX = 0.0 ! ! A9 A(7,5,13) 108.784 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.7416 -DE/DX = 0.0 ! ! A11 A(8,5,13) 108.7167 -DE/DX = 0.0 ! ! A12 A(9,5,13) 108.473 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.6943 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.7642 -DE/DX = 0.0 ! ! A15 A(10,6,13) 108.87 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0912 -DE/DX = 0.0 ! ! A17 A(11,6,13) 109.1281 -DE/DX = 0.0 ! ! A18 A(12,6,13) 109.2698 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.6027 -DE/DX = 0.0 ! ! A20 A(1,13,6) 110.1317 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.7812 -DE/DX = 0.0 ! ! A22 A(5,13,6) 110.1362 -DE/DX = 0.0 ! ! A23 A(5,13,14) 108.7444 -DE/DX = 0.0 ! ! A24 A(6,13,14) 108.4178 -DE/DX = 0.0 ! ! A25 A(13,14,15) 104.9922 -DE/DX = 0.0 ! ! A26 A(13,14,16) 105.9664 -DE/DX = 0.0 ! ! A27 A(13,14,18) 110.5447 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.3238 -DE/DX = 0.0 ! ! A29 A(15,14,18) 109.8606 -DE/DX = 0.0 ! ! A30 A(16,14,18) 114.6582 -DE/DX = 0.0 ! ! A31 A(14,18,17) 111.4406 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -179.5492 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 59.1345 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.1695 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -58.9157 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 179.768 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.4639 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 60.7525 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -60.5638 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) -179.8678 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) -176.6314 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -55.3177 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 63.3537 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -56.8129 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 64.5007 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) -176.8279 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 63.6797 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) -175.0067 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -56.3353 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 62.0778 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -58.9197 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) -177.791 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) -178.2196 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 60.783 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -58.0884 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -57.7938 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) -178.7912 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 62.3374 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -179.4517 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 63.7653 -DE/DX = 0.0 ! ! D30 D(1,13,14,18) -61.0299 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -59.5476 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -176.3306 -DE/DX = 0.0 ! ! D33 D(5,13,14,18) 58.8742 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 60.1988 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) -56.5842 -DE/DX = 0.0 ! ! D36 D(6,13,14,18) 178.6206 -DE/DX = 0.0 ! ! D37 D(13,14,18,17) 103.9058 -DE/DX = 0.0 ! ! D38 D(15,14,18,17) -140.6835 -DE/DX = 0.0 ! ! D39 D(16,14,18,17) -15.7822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813097 1.266340 0.092530 2 1 0 -3.193350 2.289119 0.080973 3 1 0 -3.192340 0.707117 -0.761472 4 1 0 -3.109646 0.774319 1.018914 5 6 0 -0.772302 -0.110090 0.021889 6 6 0 -0.751916 2.070836 1.181628 7 1 0 0.317473 -0.069624 0.028131 8 1 0 -1.132162 -0.619477 0.915883 9 1 0 -1.121781 -0.615467 -0.876880 10 1 0 -1.027364 1.562919 2.106099 11 1 0 0.334509 2.111837 1.094405 12 1 0 -1.166502 3.079760 1.177449 13 7 0 -1.310950 1.299748 0.017873 14 6 0 -0.865475 2.000356 -1.294255 15 1 0 0.226814 1.972621 -1.272773 16 1 0 -1.220952 3.032492 -1.219998 17 1 0 -2.084254 1.758921 -2.793809 18 8 0 -1.328326 1.312200 -2.389298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091240 0.000000 3 H 1.088979 1.792329 0.000000 4 H 1.090051 1.783636 1.783572 0.000000 5 C 2.462599 3.408984 2.671716 2.690616 0.000000 6 C 2.466134 2.686948 3.404561 2.695612 2.470192 7 H 3.404323 4.229934 3.680432 3.665929 1.090543 8 H 2.657020 3.661353 2.969462 2.421513 1.090046 9 H 2.709521 3.693982 2.459626 3.078498 1.088728 10 H 2.707630 3.052867 3.693573 2.477854 2.684762 11 H 3.409698 3.674814 4.225656 3.695518 2.704122 12 H 2.678958 2.436285 3.673263 3.019271 3.415531 13 N 1.504373 2.127503 2.120900 2.124492 1.509238 14 C 2.501037 2.719125 2.714889 3.448220 2.488955 15 H 3.406457 3.691927 3.681513 4.221341 2.648031 16 H 2.716054 2.476990 3.082853 3.698545 3.408723 17 H 3.017416 3.126591 2.542545 4.069118 3.625269 18 O 2.892425 3.245755 2.547644 3.883082 2.854102 6 7 8 9 10 6 C 0.000000 7 H 2.656260 0.000000 8 H 2.730018 1.786585 0.000000 9 H 3.404479 1.785621 1.792798 0.000000 10 H 1.090183 2.965086 2.488062 3.694922 0.000000 11 H 1.090691 2.428168 3.105330 3.666733 1.783124 12 H 1.090791 3.666297 3.708632 4.228117 1.783972 13 N 1.503802 2.127685 2.126456 2.122361 2.123763 14 C 2.479487 2.726332 3.437930 2.661283 3.432196 15 H 2.644171 2.423084 3.654587 2.945105 3.627340 16 H 2.629179 3.680720 4.231637 3.665402 3.641434 17 H 4.204344 4.132217 4.508334 3.199795 5.016426 18 O 3.695848 3.234510 3.833286 2.458856 4.512431 11 12 13 14 15 11 H 0.000000 12 H 1.787961 0.000000 13 N 2.127426 2.129301 0.000000 14 C 2.675459 2.713863 1.552733 0.000000 15 H 2.373712 3.028312 2.117367 1.092852 0.000000 16 H 2.936584 2.398531 2.131391 1.094158 1.795032 17 H 4.592730 4.284597 2.952016 1.947403 2.774933 18 O 3.942160 3.983986 2.407266 1.373649 2.025153 16 17 18 16 H 0.000000 17 H 2.200944 0.000000 18 O 2.082834 0.966755 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): 4.5528841 2.6803256 2.6738139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63753 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53801 0.54798 0.56263 0.58434 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64450 0.66458 0.66780 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70825 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75660 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99086 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19249 1.26022 1.26834 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31473 1.42940 1.43199 1.55183 1.60222 Alpha virt. eigenvalues -- 1.60799 1.62961 1.63729 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68972 1.69917 1.72328 1.82402 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85773 1.86330 1.87873 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91720 1.93148 1.93499 Alpha virt. eigenvalues -- 2.05322 2.11107 2.11932 2.14374 2.20436 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39910 2.40658 Alpha virt. eigenvalues -- 2.41758 2.44844 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50536 2.53003 2.63705 2.66908 Alpha virt. eigenvalues -- 2.68467 2.70203 2.73455 2.74438 2.74782 Alpha virt. eigenvalues -- 2.76836 2.81843 2.97622 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06832 3.21018 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31123 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33471 4.34015 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942824 0.387540 0.386619 0.392162 -0.046602 -0.042113 2 H 0.387540 0.514757 -0.023886 -0.023185 0.003936 -0.003161 3 H 0.386619 -0.023886 0.498313 -0.021880 -0.002799 0.004100 4 H 0.392162 -0.023185 -0.021880 0.493666 -0.003365 -0.002644 5 C -0.046602 0.003936 -0.002799 -0.003365 4.938262 -0.043573 6 C -0.042113 -0.003161 0.004100 -0.002644 -0.043573 4.920455 7 H 0.003874 -0.000202 0.000042 0.000019 0.389071 -0.002720 8 H -0.003244 0.000049 -0.000538 0.003397 0.391116 -0.003286 9 H -0.003001 0.000014 0.003208 -0.000307 0.389121 0.003707 10 H -0.003452 -0.000344 -0.000054 0.002949 -0.002435 0.391297 11 H 0.004072 0.000004 -0.000187 0.000010 -0.003423 0.389736 12 H -0.003092 0.003268 0.000036 -0.000387 0.003940 0.389135 13 N 0.225073 -0.030480 -0.032512 -0.028512 0.234236 0.232366 14 C -0.033170 -0.002094 -0.003736 0.003678 -0.039805 -0.035587 15 H 0.004592 -0.000034 0.000226 -0.000144 -0.004801 -0.000495 16 H -0.005393 0.003613 0.000186 -0.000040 0.004341 0.000316 17 H 0.001970 -0.000044 0.000201 -0.000018 0.000025 -0.000083 18 O -0.000105 -0.000481 0.010598 0.000204 -0.004482 0.002112 7 8 9 10 11 12 1 C 0.003874 -0.003244 -0.003001 -0.003452 0.004072 -0.003092 2 H -0.000202 0.000049 0.000014 -0.000344 0.000004 0.003268 3 H 0.000042 -0.000538 0.003208 -0.000054 -0.000187 0.000036 4 H 0.000019 0.003397 -0.000307 0.002949 0.000010 -0.000387 5 C 0.389071 0.391116 0.389121 -0.002435 -0.003423 0.003940 6 C -0.002720 -0.003286 0.003707 0.391297 0.389736 0.389135 7 H 0.506179 -0.024008 -0.021560 -0.000519 0.003259 0.000043 8 H -0.024008 0.505076 -0.022299 0.003095 -0.000321 -0.000009 9 H -0.021560 -0.022299 0.473996 0.000006 0.000017 -0.000182 10 H -0.000519 0.003095 0.000006 0.496932 -0.023139 -0.023208 11 H 0.003259 -0.000321 0.000017 -0.023139 0.501414 -0.023638 12 H 0.000043 -0.000009 -0.000182 -0.023208 -0.023638 0.506263 13 N -0.030277 -0.029292 -0.028621 -0.027540 -0.029917 -0.029727 14 C -0.002213 0.003543 -0.005800 0.002800 -0.002562 -0.003342 15 H 0.003715 -0.000042 -0.000240 -0.000247 0.004626 -0.000399 16 H -0.000023 -0.000158 0.000337 -0.000068 -0.000731 0.003944 17 H 0.000003 -0.000005 -0.000289 0.000003 0.000004 -0.000013 18 O -0.000240 0.000073 0.011023 -0.000081 0.000045 0.000026 13 14 15 16 17 18 1 C 0.225073 -0.033170 0.004592 -0.005393 0.001970 -0.000105 2 H -0.030480 -0.002094 -0.000034 0.003613 -0.000044 -0.000481 3 H -0.032512 -0.003736 0.000226 0.000186 0.000201 0.010598 4 H -0.028512 0.003678 -0.000144 -0.000040 -0.000018 0.000204 5 C 0.234236 -0.039805 -0.004801 0.004341 0.000025 -0.004482 6 C 0.232366 -0.035587 -0.000495 0.000316 -0.000083 0.002112 7 H -0.030277 -0.002213 0.003715 -0.000023 0.000003 -0.000240 8 H -0.029292 0.003543 -0.000042 -0.000158 -0.000005 0.000073 9 H -0.028621 -0.005800 -0.000240 0.000337 -0.000289 0.011023 10 H -0.027540 0.002800 -0.000247 -0.000068 0.000003 -0.000081 11 H -0.029917 -0.002562 0.004626 -0.000731 0.000004 0.000045 12 H -0.029727 -0.003342 -0.000399 0.003944 -0.000013 0.000026 13 N 6.962866 0.165902 -0.048969 -0.039501 0.000485 -0.062572 14 C 0.165902 4.733963 0.402648 0.386352 -0.025484 0.274751 15 H -0.048969 0.402648 0.530544 -0.033452 0.005452 -0.037690 16 H -0.039501 0.386352 -0.033452 0.556286 -0.011227 -0.025105 17 H 0.000485 -0.025484 0.005452 -0.011227 0.377018 0.297589 18 O -0.062572 0.274751 -0.037690 -0.025105 0.297589 8.022603 Mulliken charges: 1 1 C -0.208553 2 H 0.170730 3 H 0.182063 4 H 0.184398 5 C -0.202761 6 C -0.199563 7 H 0.175556 8 H 0.176855 9 H 0.200870 10 H 0.184006 11 H 0.180732 12 H 0.177342 13 N -0.403009 14 C 0.180156 15 H 0.174712 16 H 0.160324 17 H 0.354412 18 O -0.488269 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328638 5 C 0.350519 6 C 0.342517 13 N -0.403009 14 C 0.515193 18 O -0.133857 Electronic spatial extent (au): = 1250.7989 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1922 Y= 7.5126 Z= -0.2895 Tot= 10.4044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0536 YY= -18.9599 ZZ= -29.3432 XY= -11.5199 XZ= 3.8811 YZ= -3.6040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3986 YY= 3.4923 ZZ= -6.8910 XY= -11.5199 XZ= 3.8811 YZ= -3.6040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 100.3939 YYY= -102.9801 ZZZ= 28.4372 XYY= 22.7206 XXY= -21.0120 XXZ= -1.1477 XZZ= 27.7255 YZZ= -29.2781 YYZ= 1.7909 XYZ= 11.4323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.3274 YYYY= -468.5411 ZZZZ= -324.9205 XXXY= 124.1237 XXXZ= -16.0851 YYYX= 128.7572 YYYZ= 25.5982 ZZZX= -4.9121 ZZZY= 15.6223 XXYY= -138.1883 XXZZ= -104.3519 YYZZ= -112.0351 XXYZ= -13.7799 YYXZ= 9.3106 ZZXY= 22.6827 N-N= 2.849064024917D+02 E-N=-1.231898874913D+03 KE= 2.866401908506D+02 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|NL 411|04-Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivi ty scf=conver=9 int=ultrafine||Title Card Required||1,1|C,-2.813096976 8,1.2663397035,0.0925303119|H,-3.1933502889,2.2891192206,0.0809729705| H,-3.1923395829,0.7071173945,-0.7614719124|H,-3.1096459039,0.774319395 7,1.0189139601|C,-0.7723016758,-0.1100896284,0.0218891871|C,-0.7519160 377,2.0708364249,1.1816277027|H,0.3174727798,-0.0696237714,0.028130812 9|H,-1.1321624086,-0.6194774777,0.9158831535|H,-1.1217811437,-0.615466 9744,-0.8768799251|H,-1.0273637786,1.5629193282,2.106099037|H,0.334508 5919,2.111836792,1.0944046926|H,-1.166502273,3.079759849,1.1774492274| N,-1.3109495602,1.2997479651,0.0178731294|C,-0.8654747397,2.0003564107 ,-1.2942549515|H,0.2268141763,1.9726213656,-1.2727729701|H,-1.22095246 32,3.0324920478,-1.2199976408|H,-2.0842544453,1.7589212953,-2.79380879 23|O,-1.3283261298,1.312200119,-2.3892982628||Version=EM64W-G09RevD.01 |HF=-289.3947076|RMSD=2.772e-010|RMSF=1.535e-006|Dipole=-0.3326257,0.4 751344,0.6079705|Quadrupole=2.5268046,2.5964636,-5.1232682,-8.5647428, 2.8855311,-2.6794966|PG=C01 [X(C4H12N1O1)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 18 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 17:46:07 2014.