Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- N(CH3)3 (CH2OH)+ Optimization 631G B3LYP ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.00001 0.00001 0. C -1.13722 0.86557 0.48588 H -0.90934 1.21511 1.493 H -1.2472 1.71497 -0.18854 H -2.05271 0.27378 0.49392 C 0.16406 -1.1813 0.92524 H 0.98655 -1.79978 0.56551 H 0.38242 -0.81594 1.92886 H -0.7618 -1.75678 0.93031 C -0.30223 -0.49154 -1.3948 H -0.41877 0.36842 -2.05458 H 0.52429 -1.11508 -1.73606 H -1.22423 -1.07276 -1.37208 C 1.27539 0.80727 -0.01631 H 2.08968 0.1736 -0.36819 H 1.14658 1.65708 -0.68685 O 1.54964 1.26649 1.30988 H 2.30824 2.26808 1.02692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 estimate D2E/DX2 ! ! R2 R(1,6) 1.5095 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5095 estimate D2E/DX2 ! ! R5 R(2,3) 1.0901 estimate D2E/DX2 ! ! R6 R(2,4) 1.0901 estimate D2E/DX2 ! ! R7 R(2,5) 1.0901 estimate D2E/DX2 ! ! R8 R(6,7) 1.0901 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0901 estimate D2E/DX2 ! ! R11 R(10,11) 1.0901 estimate D2E/DX2 ! ! R12 R(10,12) 1.0901 estimate D2E/DX2 ! ! R13 R(10,13) 1.0901 estimate D2E/DX2 ! ! R14 R(14,15) 1.0901 estimate D2E/DX2 ! ! R15 R(14,16) 1.0901 estimate D2E/DX2 ! ! R16 R(14,17) 1.43 estimate D2E/DX2 ! ! R17 R(17,18) 1.2879 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4699 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.473 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4702 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.471 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.472 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8893 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8847 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8915 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0473 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0472 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0483 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8888 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8924 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8858 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0481 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0487 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0446 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8915 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.8881 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8874 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0477 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0461 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0476 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8895 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8873 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8906 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0501 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0453 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0455 estimate D2E/DX2 ! ! A31 A(14,17,18) 99.1458 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0024 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -59.9994 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -179.9997 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0018 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9986 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -59.9985 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.9994 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.9998 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.9619 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.035 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.962 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.9641 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.9672 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0358 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.036 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9671 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9641 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0021 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -179.9962 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -59.9971 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -179.9992 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -59.9976 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0015 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -59.9997 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0019 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -179.999 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 179.992 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.005 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.993 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.9909 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 179.9939 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0081 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0081 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9949 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9929 estimate D2E/DX2 ! ! D37 D(1,14,17,18) -157.7373 estimate D2E/DX2 ! ! D38 D(15,14,17,18) 82.9817 estimate D2E/DX2 ! ! D39 D(16,14,17,18) -38.4588 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 7 0 0.000009 0.000005 -0.000001 2 6 0 -1.137217 0.865571 0.485875 3 1 0 -0.909336 1.215109 1.493002 4 1 0 -1.247201 1.714973 -0.188536 5 1 0 -2.052708 0.273782 0.493915 6 6 0 0.164057 -1.181302 0.925238 7 1 0 0.986546 -1.799784 0.565511 8 1 0 0.382417 -0.815942 1.928862 9 1 0 -0.761797 -1.756778 0.930314 10 6 0 -0.302229 -0.491537 -1.394800 11 1 0 -0.418771 0.368418 -2.054579 12 1 0 0.524290 -1.115083 -1.736062 13 1 0 -1.224229 -1.072755 -1.372081 14 6 0 1.275391 0.807266 -0.016312 15 1 0 2.089679 0.173604 -0.368190 16 1 0 1.146580 1.657080 -0.686852 17 8 0 1.549643 1.266492 1.309884 18 1 0 2.308238 2.268076 1.026921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509491 0.000000 3 H 2.128954 1.090143 0.000000 4 H 2.128895 1.090142 1.786501 0.000000 5 H 2.128980 1.090139 1.786497 1.786508 0.000000 6 C 1.509459 2.464963 2.686506 3.408893 2.686514 7 H 2.128920 3.408934 3.680243 4.232225 3.679928 8 H 2.128971 2.686817 2.446174 3.680293 3.029258 9 H 2.128878 2.686109 3.028283 3.679741 2.445418 10 C 1.509445 2.464931 3.408903 2.686397 2.686472 11 H 2.128942 2.686491 3.680064 2.445736 3.028783 12 H 2.128896 3.408900 4.232249 3.679977 3.680036 13 H 2.128891 2.686388 3.679970 3.028652 2.445707 14 C 1.509482 2.465009 2.686521 2.686459 3.408985 15 H 2.128948 3.408974 3.680062 3.680063 4.232332 16 H 2.128917 2.686541 3.028843 2.445784 3.680104 17 O 2.391894 2.838828 2.466323 3.204487 3.824685 18 H 3.395090 3.759110 3.417419 3.797947 4.824847 6 7 8 9 10 6 C 0.000000 7 H 1.090143 0.000000 8 H 1.090151 1.786517 0.000000 9 H 1.090139 1.786514 1.786476 0.000000 10 C 2.464909 2.686126 3.408916 2.686669 0.000000 11 H 3.408905 3.679794 4.232306 3.680178 1.090144 12 H 2.686386 2.445350 3.679848 3.029085 1.090139 13 H 2.686409 3.028260 3.680148 2.445967 1.090144 14 C 2.464951 2.686756 2.686244 3.408894 2.464955 15 H 2.686400 2.446009 3.028266 3.680136 2.686553 16 H 3.408900 3.680208 3.679911 4.232205 2.686409 17 O 2.838926 3.205187 2.466188 3.824525 3.719599 18 H 4.062765 4.302005 3.746124 5.062993 4.504967 11 12 13 14 15 11 H 0.000000 12 H 1.786503 0.000000 13 H 1.786490 1.786503 0.000000 14 C 2.686504 2.686470 3.408913 0.000000 15 H 3.028891 2.445860 3.680108 1.090142 0.000000 16 H 2.445741 3.028692 3.679983 1.090138 1.786528 17 O 4.000101 4.000130 4.512137 1.430000 2.074121 18 H 4.532209 4.718295 5.421686 2.071008 2.526047 16 17 18 16 H 0.000000 17 O 2.074120 0.000000 18 H 2.158653 1.287907 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.397768 -0.007104 -0.000482 2 6 0 0.411321 0.107437 1.504595 3 1 0 -0.441630 0.708343 1.820504 4 1 0 0.344390 -0.891852 1.935122 5 1 0 1.340667 0.586094 1.813797 6 6 0 0.489974 1.370396 -0.610775 7 1 0 0.480118 1.276609 -1.696831 8 1 0 -0.363883 1.961364 -0.278940 9 1 0 1.418417 1.839429 -0.284577 10 6 0 1.574485 -0.837443 -0.452478 11 1 0 1.498548 -1.829367 -0.006683 12 1 0 1.555549 -0.913942 -1.539765 13 1 0 2.494759 -0.351400 -0.128020 14 6 0 -0.884676 -0.668785 -0.443260 15 1 0 -0.884557 -0.746508 -1.530628 16 1 0 -0.941445 -1.662032 0.002428 17 8 0 -1.990332 0.127293 -0.008882 18 1 0 -2.909285 -0.774979 -0.020470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840768 2.6603503 2.6490162 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1621565821 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.75D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.339875217 A.U. after 14 cycles NFock= 14 Conv=0.61D-09 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35352 -14.64389 -10.46396 -10.41447 -10.40555 Alpha occ. eigenvalues -- -10.40517 -1.21297 -1.15165 -0.92265 -0.91866 Alpha occ. eigenvalues -- -0.89590 -0.79382 -0.71366 -0.70026 -0.68540 Alpha occ. eigenvalues -- -0.64301 -0.62823 -0.60084 -0.58937 -0.58262 Alpha occ. eigenvalues -- -0.57510 -0.57219 -0.57013 -0.53280 -0.45451 Alpha virt. eigenvalues -- -0.19248 -0.11440 -0.06447 -0.06393 -0.06106 Alpha virt. eigenvalues -- -0.05203 -0.03419 -0.02119 -0.02082 -0.00679 Alpha virt. eigenvalues -- -0.00553 -0.00026 0.01385 0.02205 0.04033 Alpha virt. eigenvalues -- 0.04585 0.05124 0.29257 0.29746 0.30285 Alpha virt. eigenvalues -- 0.32185 0.32481 0.37806 0.42974 0.43395 Alpha virt. eigenvalues -- 0.47126 0.51398 0.54426 0.55205 0.56958 Alpha virt. eigenvalues -- 0.58510 0.62699 0.63755 0.66535 0.68017 Alpha virt. eigenvalues -- 0.69283 0.69601 0.71076 0.71550 0.72793 Alpha virt. eigenvalues -- 0.73485 0.74417 0.75200 0.77911 0.78414 Alpha virt. eigenvalues -- 0.81198 0.89665 1.01348 1.04987 1.08892 Alpha virt. eigenvalues -- 1.15596 1.26180 1.27942 1.28808 1.29487 Alpha virt. eigenvalues -- 1.31101 1.45102 1.46628 1.57193 1.60852 Alpha virt. eigenvalues -- 1.61619 1.62789 1.63926 1.64255 1.64955 Alpha virt. eigenvalues -- 1.68542 1.69166 1.73289 1.74645 1.79343 Alpha virt. eigenvalues -- 1.82758 1.83345 1.84499 1.87253 1.87958 Alpha virt. eigenvalues -- 1.89333 1.90761 1.91306 1.92017 1.93994 Alpha virt. eigenvalues -- 1.94237 1.99241 2.08115 2.11655 2.13710 Alpha virt. eigenvalues -- 2.16412 2.21322 2.22924 2.28282 2.37891 Alpha virt. eigenvalues -- 2.40153 2.41474 2.43784 2.47129 2.47754 Alpha virt. eigenvalues -- 2.48082 2.49357 2.50114 2.62249 2.63676 Alpha virt. eigenvalues -- 2.67212 2.69449 2.71315 2.73998 2.74477 Alpha virt. eigenvalues -- 2.76180 2.77310 2.98154 3.00253 3.04295 Alpha virt. eigenvalues -- 3.05163 3.10969 3.21271 3.21979 3.23228 Alpha virt. eigenvalues -- 3.23938 3.24540 3.31042 3.33402 3.64484 Alpha virt. eigenvalues -- 3.98530 4.32022 4.33911 4.34524 4.34753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.875669 0.225197 -0.027856 -0.029017 -0.029195 0.232675 2 C 0.225197 4.943880 0.389605 0.387833 0.389775 -0.047400 3 H -0.027856 0.389605 0.469881 -0.021650 -0.022125 -0.002622 4 H -0.029017 0.387833 -0.021650 0.511705 -0.024449 0.003886 5 H -0.029195 0.389775 -0.022125 -0.024449 0.505992 -0.003409 6 C 0.232675 -0.047400 -0.002622 0.003886 -0.003409 4.943714 7 H -0.029344 0.003868 0.000049 -0.000202 0.000036 0.387634 8 H -0.026751 -0.002543 0.002838 0.000035 -0.000386 0.390682 9 H -0.028756 -0.003262 -0.000458 0.000036 0.003014 0.390743 10 C 0.237744 -0.042293 0.003592 -0.003116 -0.003257 -0.044085 11 H -0.028868 -0.003369 0.000006 0.003254 -0.000417 0.004049 12 H -0.029410 0.004112 -0.000176 -0.000004 0.000044 -0.003387 13 H -0.027271 -0.003303 0.000022 -0.000369 0.003090 -0.002830 14 C 0.210945 -0.037317 -0.005049 -0.002646 0.004044 -0.041735 15 H -0.041489 0.005150 0.000325 -0.000078 -0.000123 -0.007728 16 H -0.029126 -0.007755 -0.000302 0.003988 -0.000068 0.004983 17 O -0.050328 -0.000220 0.010627 -0.000755 0.000245 -0.000970 18 H 0.004360 0.000242 -0.000249 -0.000054 0.000001 -0.000009 7 8 9 10 11 12 1 N -0.029344 -0.026751 -0.028756 0.237744 -0.028868 -0.029410 2 C 0.003868 -0.002543 -0.003262 -0.042293 -0.003369 0.004112 3 H 0.000049 0.002838 -0.000458 0.003592 0.000006 -0.000176 4 H -0.000202 0.000035 0.000036 -0.003116 0.003254 -0.000004 5 H 0.000036 -0.000386 0.003014 -0.003257 -0.000417 0.000044 6 C 0.387634 0.390682 0.390743 -0.044085 0.004049 -0.003387 7 H 0.505671 -0.021232 -0.024238 -0.002936 -0.000002 0.003273 8 H -0.021232 0.469053 -0.022433 0.003490 -0.000180 0.000011 9 H -0.024238 -0.022433 0.504320 -0.003582 0.000042 -0.000427 10 C -0.002936 0.003490 -0.003582 4.922749 0.388746 0.388898 11 H -0.000002 -0.000180 0.000042 0.388746 0.503622 -0.023837 12 H 0.003273 0.000011 -0.000427 0.388898 -0.023837 0.501332 13 H -0.000414 0.000037 0.003252 0.391399 -0.022682 -0.022808 14 C -0.002173 -0.005955 0.003749 -0.039091 -0.003177 -0.002541 15 H 0.003995 -0.000103 -0.000055 -0.000847 -0.000661 0.004238 16 H -0.000069 0.000231 -0.000145 -0.001740 0.003984 -0.000715 17 O -0.000629 0.007798 0.000079 0.001854 -0.000007 0.000004 18 H -0.000005 -0.000135 -0.000001 -0.000124 -0.000013 0.000000 13 14 15 16 17 18 1 N -0.027271 0.210945 -0.041489 -0.029126 -0.050328 0.004360 2 C -0.003303 -0.037317 0.005150 -0.007755 -0.000220 0.000242 3 H 0.000022 -0.005049 0.000325 -0.000302 0.010627 -0.000249 4 H -0.000369 -0.002646 -0.000078 0.003988 -0.000755 -0.000054 5 H 0.003090 0.004044 -0.000123 -0.000068 0.000245 0.000001 6 C -0.002830 -0.041735 -0.007728 0.004983 -0.000970 -0.000009 7 H -0.000414 -0.002173 0.003995 -0.000069 -0.000629 -0.000005 8 H 0.000037 -0.005955 -0.000103 0.000231 0.007798 -0.000135 9 H 0.003252 0.003749 -0.000055 -0.000145 0.000079 -0.000001 10 C 0.391399 -0.039091 -0.000847 -0.001740 0.001854 -0.000124 11 H -0.022682 -0.003177 -0.000661 0.003984 -0.000007 -0.000013 12 H -0.022808 -0.002541 0.004238 -0.000715 0.000004 0.000000 13 H 0.492513 0.003324 -0.000127 -0.000032 -0.000066 0.000003 14 C 0.003324 4.755458 0.388415 0.386089 0.204426 -0.010567 15 H -0.000127 0.388415 0.567436 -0.044118 -0.038799 0.001197 16 H -0.000032 0.386089 -0.044118 0.573314 -0.031249 -0.012804 17 O -0.000066 0.204426 -0.038799 -0.031249 8.199094 0.219276 18 H 0.000003 -0.010567 0.001197 -0.012804 0.219276 0.438117 Mulliken charges: 1 1 N -0.409179 2 C -0.202201 3 H 0.203542 4 H 0.171601 5 H 0.177187 6 C -0.204191 7 H 0.176719 8 H 0.205543 9 H 0.178120 10 C -0.197400 11 H 0.179510 12 H 0.181393 13 H 0.186263 14 C 0.193801 15 H 0.163373 16 H 0.155535 17 O -0.520380 18 H 0.360766 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409179 2 C 0.350129 6 C 0.356191 10 C 0.349765 14 C 0.512708 17 O -0.159615 Electronic spatial extent (au): = 613.0664 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0607 Y= -1.8140 Z= -0.2502 Tot= 2.1162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8055 YY= -29.8171 ZZ= -31.4144 XY= 5.1488 XZ= 0.2742 YZ= 0.2218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8735 YY= -1.1381 ZZ= -2.7354 XY= 5.1488 XZ= 0.2742 YZ= 0.2218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2982 YYY= 0.2987 ZZZ= 1.3109 XYY= -2.6865 XXY= -15.5580 XXZ= -0.9495 XZZ= 1.1901 YZZ= 0.3619 YYZ= -0.6894 XYZ= -0.2505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.1120 YYYY= -178.2216 ZZZZ= -173.4202 XXXY= 41.1572 XXXZ= 0.4112 YYYX= 3.3444 YYYZ= -4.5340 ZZZX= 0.3413 ZZZY= 1.1410 XXYY= -75.9248 XXZZ= -92.0521 YYZZ= -61.3105 XXYZ= 4.8630 YYXZ= -1.1756 ZZXY= 0.3078 N-N= 2.831621565821D+02 E-N=-1.228427135812D+03 KE= 2.863106665443D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004117635 -0.000996232 0.001755814 2 6 -0.002055120 0.001791381 0.003581022 3 1 0.001025942 -0.000088517 -0.001636688 4 1 0.000066738 -0.000109580 -0.000475200 5 1 0.000556514 -0.000623641 -0.000914315 6 6 0.000833083 -0.001296652 0.003691698 7 1 0.000124966 0.000083114 -0.000324282 8 1 0.000629324 0.000377785 -0.001050222 9 1 -0.000195844 0.000578473 -0.000823082 10 6 0.003252552 0.001650386 -0.000434628 11 1 -0.000378410 0.000072828 -0.000276402 12 1 -0.000006213 -0.000381026 -0.000209462 13 1 0.000333484 0.000314774 0.000757924 14 6 0.012362657 0.011622728 0.017663397 15 1 -0.001524523 -0.006399457 -0.004700093 16 1 -0.005953012 -0.002806134 -0.006386801 17 8 0.060817053 0.083618636 -0.044337128 18 1 -0.065771556 -0.087408868 0.034118451 ------------------------------------------------------------------- Cartesian Forces: Max 0.087408868 RMS 0.022201333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114213086 RMS 0.012790539 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 --- 0.00243 0.00244 0.00244 0.00244 0.01295 Eigenvalues --- 0.04744 0.04745 0.04745 0.05245 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.05922 0.11088 0.13643 0.14390 0.14390 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19219 0.22092 0.31402 0.31403 0.31405 Eigenvalues --- 0.31406 0.34795 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34797 0.34797 Eigenvalues --- 0.34797 0.34797 0.40989 RFO step: Lambda=-5.74777539D-02 EMin= 2.43424787D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.03608893 RMS(Int)= 0.01028892 Iteration 2 RMS(Cart)= 0.01002310 RMS(Int)= 0.00015957 Iteration 3 RMS(Cart)= 0.00007546 RMS(Int)= 0.00015419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85252 0.00104 0.00000 0.00175 0.00175 2.85428 R2 2.85246 0.00127 0.00000 0.00214 0.00214 2.85460 R3 2.85244 -0.00103 0.00000 -0.00173 -0.00173 2.85070 R4 2.85251 -0.00075 0.00000 -0.00127 -0.00127 2.85124 R5 2.06007 -0.00133 0.00000 -0.00205 -0.00205 2.05803 R6 2.06007 0.00020 0.00000 0.00031 0.00031 2.06038 R7 2.06006 -0.00014 0.00000 -0.00021 -0.00021 2.05985 R8 2.06007 0.00015 0.00000 0.00024 0.00024 2.06031 R9 2.06009 -0.00071 0.00000 -0.00110 -0.00110 2.05899 R10 2.06007 -0.00014 0.00000 -0.00022 -0.00022 2.05984 R11 2.06007 0.00027 0.00000 0.00041 0.00041 2.06048 R12 2.06006 0.00028 0.00000 0.00043 0.00043 2.06049 R13 2.06007 -0.00043 0.00000 -0.00067 -0.00067 2.05940 R14 2.06007 0.00410 0.00000 0.00632 0.00632 2.06639 R15 2.06006 0.00244 0.00000 0.00377 0.00377 2.06383 R16 2.70231 -0.01164 0.00000 -0.01559 -0.01559 2.68672 R17 2.43379 -0.11421 0.00000 -0.28617 -0.28617 2.14762 A1 1.91063 -0.00043 0.00000 -0.00006 -0.00007 1.91057 A2 1.91061 0.00054 0.00000 0.00308 0.00308 1.91369 A3 1.91067 0.00065 0.00000 0.00149 0.00149 1.91215 A4 1.91061 0.00102 0.00000 0.00368 0.00367 1.91428 A5 1.91063 -0.00044 0.00000 -0.00278 -0.00277 1.90786 A6 1.91065 -0.00133 0.00000 -0.00541 -0.00540 1.90524 A7 1.90048 -0.00104 0.00000 -0.00274 -0.00275 1.89773 A8 1.90040 -0.00025 0.00000 -0.00110 -0.00110 1.89930 A9 1.90052 -0.00125 0.00000 -0.00346 -0.00346 1.89706 A10 1.92069 0.00047 0.00000 0.00105 0.00105 1.92173 A11 1.92069 0.00151 0.00000 0.00514 0.00514 1.92582 A12 1.92070 0.00050 0.00000 0.00095 0.00094 1.92165 A13 1.90047 -0.00022 0.00000 -0.00089 -0.00089 1.89958 A14 1.90053 -0.00068 0.00000 -0.00186 -0.00187 1.89866 A15 1.90042 -0.00118 0.00000 -0.00324 -0.00324 1.89717 A16 1.92070 0.00030 0.00000 0.00055 0.00055 1.92125 A17 1.92071 0.00059 0.00000 0.00149 0.00148 1.92220 A18 1.92064 0.00116 0.00000 0.00383 0.00383 1.92447 A19 1.90051 0.00053 0.00000 0.00175 0.00175 1.90226 A20 1.90046 0.00055 0.00000 0.00179 0.00178 1.90224 A21 1.90044 -0.00139 0.00000 -0.00443 -0.00443 1.89602 A22 1.92069 -0.00010 0.00000 0.00059 0.00058 1.92128 A23 1.92067 0.00021 0.00000 0.00015 0.00016 1.92082 A24 1.92069 0.00020 0.00000 0.00013 0.00013 1.92082 A25 1.90048 -0.00275 0.00000 -0.01708 -0.01704 1.88344 A26 1.90044 -0.00345 0.00000 -0.01721 -0.01705 1.88339 A27 1.90050 -0.01394 0.00000 -0.03202 -0.03202 1.86848 A28 1.92074 0.00104 0.00000 0.00631 0.00560 1.92633 A29 1.92065 0.00815 0.00000 0.02384 0.02326 1.94391 A30 1.92066 0.01051 0.00000 0.03471 0.03426 1.95492 A31 1.73042 0.02246 0.00000 0.06461 0.06461 1.79503 D1 1.04724 -0.00020 0.00000 -0.00015 -0.00015 1.04709 D2 -3.14159 -0.00038 0.00000 -0.00116 -0.00116 3.14044 D3 -1.04719 -0.00067 0.00000 -0.00271 -0.00271 -1.04989 D4 -3.14159 0.00111 0.00000 0.00620 0.00620 -3.13539 D5 -1.04723 0.00093 0.00000 0.00520 0.00519 -1.04204 D6 1.04717 0.00064 0.00000 0.00364 0.00364 1.05081 D7 -1.04717 0.00021 0.00000 0.00237 0.00237 -1.04480 D8 1.04719 0.00003 0.00000 0.00137 0.00137 1.04855 D9 3.14159 -0.00026 0.00000 -0.00018 -0.00018 3.14141 D10 3.14093 0.00014 0.00000 0.00064 0.00064 3.14157 D11 -1.04781 -0.00004 0.00000 -0.00033 -0.00033 -1.04814 D12 1.04653 0.00026 0.00000 0.00128 0.00128 1.04782 D13 1.04657 -0.00088 0.00000 -0.00535 -0.00535 1.04122 D14 3.14102 -0.00106 0.00000 -0.00632 -0.00632 3.13470 D15 -1.04782 -0.00076 0.00000 -0.00470 -0.00471 -1.05253 D16 -1.04783 0.00039 0.00000 0.00072 0.00072 -1.04710 D17 1.04662 0.00021 0.00000 -0.00025 -0.00024 1.04638 D18 3.14097 0.00051 0.00000 0.00137 0.00137 -3.14085 D19 1.04723 -0.00033 0.00000 -0.00293 -0.00294 1.04429 D20 -3.14153 0.00019 0.00000 -0.00012 -0.00013 3.14153 D21 -1.04715 -0.00007 0.00000 -0.00153 -0.00154 -1.04869 D22 -3.14158 0.00010 0.00000 0.00113 0.00114 -3.14044 D23 -1.04716 0.00062 0.00000 0.00394 0.00395 -1.04321 D24 1.04722 0.00036 0.00000 0.00253 0.00254 1.04976 D25 -1.04719 -0.00064 0.00000 -0.00333 -0.00333 -1.05052 D26 1.04723 -0.00012 0.00000 -0.00052 -0.00052 1.04671 D27 -3.14157 -0.00038 0.00000 -0.00193 -0.00193 3.13968 D28 3.14145 0.00075 0.00000 0.00521 0.00528 -3.13645 D29 -1.04729 -0.00166 0.00000 -0.00746 -0.00751 -1.05479 D30 1.04707 0.00077 0.00000 0.00542 0.00540 1.05247 D31 1.04704 0.00116 0.00000 0.00608 0.00615 1.05319 D32 3.14149 -0.00125 0.00000 -0.00660 -0.00664 3.13485 D33 -1.04734 0.00118 0.00000 0.00629 0.00627 -1.04107 D34 -1.04734 0.00100 0.00000 0.00658 0.00664 -1.04070 D35 1.04711 -0.00141 0.00000 -0.00610 -0.00615 1.04096 D36 3.14147 0.00102 0.00000 0.00679 0.00676 -3.13496 D37 -2.75304 -0.00077 0.00000 -0.00729 -0.00723 -2.76026 D38 1.44830 0.00623 0.00000 0.01886 0.01952 1.46782 D39 -0.67123 -0.00721 0.00000 -0.02711 -0.02784 -0.69907 Item Value Threshold Converged? Maximum Force 0.114213 0.000015 NO RMS Force 0.012791 0.000010 NO Maximum Displacement 0.215688 0.000060 NO RMS Displacement 0.042590 0.000040 NO Predicted change in Energy=-2.735027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006471 0.009209 -0.005213 2 6 0 -1.128026 0.878089 0.483998 3 1 0 -0.888056 1.236316 1.484068 4 1 0 -1.245044 1.720730 -0.197935 5 1 0 -2.040763 0.282536 0.503710 6 6 0 0.182534 -1.163157 0.930970 7 1 0 1.003083 -1.782895 0.568602 8 1 0 0.410708 -0.785463 1.927184 9 1 0 -0.743022 -1.738653 0.948249 10 6 0 -0.301060 -0.491778 -1.394491 11 1 0 -0.424685 0.362623 -2.060524 12 1 0 0.523953 -1.117089 -1.736893 13 1 0 -1.221538 -1.074093 -1.358841 14 6 0 1.281288 0.815504 -0.040395 15 1 0 2.081445 0.163968 -0.402288 16 1 0 1.131360 1.651067 -0.727498 17 8 0 1.532671 1.256342 1.287705 18 1 0 2.212042 2.153939 1.131701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510418 0.000000 3 H 2.126953 1.089060 0.000000 4 H 2.129022 1.090307 1.786403 0.000000 5 H 2.127176 1.090028 1.788723 1.787142 0.000000 6 C 1.510589 2.466584 2.685060 3.410163 2.686192 7 H 2.129351 3.410223 3.678331 4.232853 3.679024 8 H 2.128161 2.686614 2.443508 3.679491 3.029292 9 H 2.127405 2.685349 3.026314 3.678736 2.442735 10 C 1.508527 2.467616 3.408368 2.686642 2.688734 11 H 2.129577 2.689793 3.679971 2.446769 3.032065 12 H 2.129565 3.412056 4.231651 3.681162 3.681985 13 H 2.124584 2.686227 3.678496 3.026432 2.445540 14 C 1.508810 2.466515 2.684609 2.688235 3.408244 15 H 2.118286 3.405316 3.677799 3.678424 4.222261 16 H 2.117255 2.677694 3.023423 2.435691 3.667576 17 O 2.357173 2.805054 2.428761 3.184099 3.785812 18 H 3.279783 3.633643 3.252200 3.729215 4.688589 6 7 8 9 10 6 C 0.000000 7 H 1.090269 0.000000 8 H 1.089568 1.786483 0.000000 9 H 1.090023 1.787449 1.788289 0.000000 10 C 2.468274 2.687286 3.409749 2.690438 0.000000 11 H 3.412587 3.681586 4.232942 3.683669 1.090360 12 H 2.690015 2.447074 3.680796 3.033406 1.090366 13 H 2.687486 3.027602 3.680420 2.448118 1.089790 14 C 2.462906 2.683273 2.681860 3.405726 2.458941 15 H 2.672957 2.428120 3.019805 3.663541 2.662856 16 H 3.401565 3.672660 3.674692 4.220384 2.662422 17 O 2.793582 3.167733 2.415927 3.776772 3.689535 18 H 3.893882 4.156599 3.538034 4.890637 4.438146 11 12 13 14 15 11 H 0.000000 12 H 1.787232 0.000000 13 H 1.786474 1.786480 0.000000 14 C 2.682605 2.680780 3.401914 0.000000 15 H 3.011627 2.418276 3.654790 1.093489 0.000000 16 H 2.420397 3.008406 3.655301 1.092133 1.794404 17 O 3.980027 3.974780 4.474461 1.421752 2.085788 18 H 4.511256 4.666700 5.330334 2.007863 2.515980 16 17 18 16 H 0.000000 17 O 2.092344 0.000000 18 H 2.208477 1.136469 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.391434 -0.004126 0.001146 2 6 0 0.392764 0.140634 1.504610 3 1 0 -0.480132 0.720561 1.800904 4 1 0 0.353249 -0.852140 1.953619 5 1 0 1.307263 0.651792 1.805558 6 6 0 0.444308 1.364300 -0.636422 7 1 0 0.442927 1.247897 -1.720459 8 1 0 -0.429746 1.932757 -0.320127 9 1 0 1.357249 1.865028 -0.313996 10 6 0 1.589107 -0.812820 -0.431576 11 1 0 1.539118 -1.797688 0.033636 12 1 0 1.577588 -0.910694 -1.517480 13 1 0 2.493029 -0.294311 -0.112649 14 6 0 -0.867698 -0.710512 -0.437163 15 1 0 -0.838382 -0.805454 -1.526128 16 1 0 -0.879201 -1.697468 0.030320 17 8 0 -1.963745 0.091249 -0.016163 18 1 0 -2.823911 -0.650990 0.011394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5870328 2.7010650 2.6935497 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5415182307 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.72D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.009773 0.001704 -0.009851 Ang= 1.60 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.373123006 A.U. after 13 cycles NFock= 13 Conv=0.38D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003967529 -0.001749260 0.000283441 2 6 -0.001544150 0.000948605 0.002210326 3 1 0.000612096 -0.000082860 -0.001107106 4 1 -0.000080167 -0.000149313 -0.000420446 5 1 0.000343606 -0.000354291 -0.000654492 6 6 0.000117380 -0.001125682 0.002675160 7 1 -0.000017901 0.000002929 -0.000306715 8 1 0.000410396 0.000148256 -0.000990907 9 1 -0.000113073 0.000295509 -0.000645868 10 6 0.001986807 0.000934438 0.000140168 11 1 -0.000372970 0.000013112 -0.000125920 12 1 -0.000111289 -0.000297888 -0.000073404 13 1 0.000153865 0.000058613 0.000099927 14 6 0.007324635 0.006709506 0.016788579 15 1 -0.001033142 -0.002962443 -0.002680347 16 1 -0.002396801 -0.000821484 -0.003151652 17 8 0.054578653 0.072257990 -0.032141949 18 1 -0.055890415 -0.073825737 0.020101204 ------------------------------------------------------------------- Cartesian Forces: Max 0.073825737 RMS 0.018594099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094478905 RMS 0.010395992 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= -3.32D-02 DEPred=-2.74D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0855D-01 Trust test= 1.22D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00244 0.00244 0.00244 0.01296 Eigenvalues --- 0.04696 0.04745 0.04783 0.05492 0.05816 Eigenvalues --- 0.05850 0.05852 0.05856 0.05856 0.05859 Eigenvalues --- 0.06114 0.06737 0.11459 0.13519 0.14361 Eigenvalues --- 0.14425 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16276 0.23643 0.31401 0.31404 0.31406 Eigenvalues --- 0.31688 0.34793 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34797 0.34797 Eigenvalues --- 0.34797 0.34854 0.40909 RFO step: Lambda=-5.98306483D-03 EMin= 2.43446459D-03 Quartic linear search produced a step of 1.24309. Iteration 1 RMS(Cart)= 0.03378294 RMS(Int)= 0.03032749 Iteration 2 RMS(Cart)= 0.02059186 RMS(Int)= 0.00887314 Iteration 3 RMS(Cart)= 0.00842351 RMS(Int)= 0.00032514 Iteration 4 RMS(Cart)= 0.00000871 RMS(Int)= 0.00032501 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85428 0.00072 0.00218 0.00033 0.00251 2.85679 R2 2.85460 0.00103 0.00265 0.00145 0.00410 2.85870 R3 2.85070 -0.00061 -0.00216 0.00038 -0.00178 2.84893 R4 2.85124 0.00293 -0.00158 0.02378 0.02220 2.87344 R5 2.05803 -0.00091 -0.00254 -0.00046 -0.00300 2.05502 R6 2.06038 0.00016 0.00039 0.00018 0.00057 2.06095 R7 2.05985 -0.00011 -0.00026 -0.00013 -0.00039 2.05947 R8 2.06031 0.00009 0.00030 -0.00006 0.00023 2.06054 R9 2.05899 -0.00077 -0.00137 -0.00200 -0.00337 2.05561 R10 2.05984 -0.00007 -0.00027 0.00013 -0.00015 2.05970 R11 2.06048 0.00013 0.00051 -0.00024 0.00027 2.06076 R12 2.06049 0.00011 0.00053 -0.00041 0.00012 2.06061 R13 2.05940 -0.00016 -0.00083 0.00073 -0.00011 2.05930 R14 2.06639 0.00190 0.00786 -0.00432 0.00354 2.06993 R15 2.06383 0.00168 0.00469 0.00089 0.00558 2.06942 R16 2.68672 -0.01196 -0.01937 -0.02609 -0.04547 2.64126 R17 2.14762 -0.09448 -0.35574 -0.12161 -0.47735 1.67027 A1 1.91057 -0.00028 -0.00008 -0.00622 -0.00657 1.90400 A2 1.91369 0.00023 0.00382 -0.01670 -0.01298 1.90070 A3 1.91215 0.00055 0.00185 0.00916 0.01104 1.92319 A4 1.91428 0.00038 0.00456 -0.01490 -0.01050 1.90379 A5 1.90786 0.00001 -0.00345 0.01905 0.01563 1.92349 A6 1.90524 -0.00088 -0.00672 0.00978 0.00316 1.90840 A7 1.89773 -0.00061 -0.00341 0.00225 -0.00117 1.89656 A8 1.89930 -0.00018 -0.00137 0.00178 0.00040 1.89970 A9 1.89706 -0.00081 -0.00430 0.00094 -0.00337 1.89369 A10 1.92173 0.00035 0.00130 0.00236 0.00365 1.92539 A11 1.92582 0.00097 0.00639 -0.00592 0.00046 1.92628 A12 1.92165 0.00023 0.00117 -0.00125 -0.00009 1.92156 A13 1.89958 -0.00021 -0.00111 0.00001 -0.00110 1.89848 A14 1.89866 -0.00043 -0.00232 0.00169 -0.00063 1.89803 A15 1.89717 -0.00079 -0.00403 0.00079 -0.00325 1.89392 A16 1.92125 0.00023 0.00068 0.00187 0.00254 1.92379 A17 1.92220 0.00033 0.00184 -0.00234 -0.00050 1.92169 A18 1.92447 0.00083 0.00476 -0.00196 0.00280 1.92726 A19 1.90226 0.00026 0.00217 -0.00301 -0.00084 1.90142 A20 1.90224 0.00028 0.00222 -0.00300 -0.00079 1.90145 A21 1.89602 -0.00031 -0.00550 0.01232 0.00681 1.90283 A22 1.92128 0.00000 0.00073 -0.00322 -0.00250 1.91878 A23 1.92082 -0.00011 0.00019 -0.00139 -0.00120 1.91962 A24 1.92082 -0.00012 0.00016 -0.00152 -0.00137 1.91946 A25 1.88344 -0.00222 -0.02118 0.04044 0.01910 1.90254 A26 1.88339 -0.00167 -0.02120 0.04257 0.02169 1.90508 A27 1.86848 -0.00389 -0.03980 0.06324 0.02333 1.89181 A28 1.92633 0.00035 0.00696 -0.01780 -0.01236 1.91397 A29 1.94391 0.00321 0.02891 -0.03576 -0.00812 1.93579 A30 1.95492 0.00369 0.04259 -0.08246 -0.04068 1.91424 A31 1.79503 0.01545 0.08032 -0.02527 0.05505 1.85008 D1 1.04709 0.00016 -0.00019 -0.01718 -0.01740 1.02969 D2 3.14044 0.00012 -0.00144 -0.01197 -0.01344 3.12700 D3 -1.04989 -0.00018 -0.00337 -0.01189 -0.01529 -1.06518 D4 -3.13539 0.00059 0.00770 -0.04969 -0.04195 3.10584 D5 -1.04204 0.00055 0.00645 -0.04447 -0.03799 -1.08003 D6 1.05081 0.00025 0.00453 -0.04440 -0.03984 1.01097 D7 -1.04480 -0.00001 0.00295 -0.04231 -0.03936 -1.08415 D8 1.04855 -0.00006 0.00170 -0.03709 -0.03539 1.01316 D9 3.14141 -0.00035 -0.00023 -0.03702 -0.03724 3.10416 D10 3.14157 -0.00020 0.00079 0.00930 0.01012 -3.13150 D11 -1.04814 -0.00029 -0.00041 0.01256 0.01218 -1.03596 D12 1.04782 -0.00001 0.00159 0.01165 0.01327 1.06109 D13 1.04122 -0.00054 -0.00665 0.04291 0.03623 1.07745 D14 3.13470 -0.00063 -0.00785 0.04617 0.03829 -3.11020 D15 -1.05253 -0.00034 -0.00585 0.04527 0.03938 -1.01315 D16 -1.04710 0.00031 0.00090 0.02835 0.02926 -1.01784 D17 1.04638 0.00022 -0.00030 0.03161 0.03131 1.07769 D18 -3.14085 0.00050 0.00170 0.03070 0.03241 -3.10844 D19 1.04429 -0.00011 -0.00366 0.02003 0.01634 1.06063 D20 3.14153 0.00022 -0.00016 0.01253 0.01233 -3.12932 D21 -1.04869 0.00005 -0.00191 0.01620 0.01425 -1.03443 D22 -3.14044 -0.00008 0.00141 -0.00727 -0.00582 3.13692 D23 -1.04321 0.00025 0.00491 -0.01477 -0.00983 -1.05303 D24 1.04976 0.00008 0.00316 -0.01110 -0.00790 1.04186 D25 -1.05052 -0.00038 -0.00414 0.01298 0.00883 -1.04169 D26 1.04671 -0.00006 -0.00064 0.00547 0.00483 1.05154 D27 3.13968 -0.00022 -0.00240 0.00915 0.00675 -3.13676 D28 -3.13645 0.00085 0.00656 -0.03035 -0.02359 3.12314 D29 -1.05479 -0.00088 -0.00933 -0.00568 -0.01503 -1.06983 D30 1.05247 0.00040 0.00671 -0.04476 -0.03810 1.01437 D31 1.05319 0.00085 0.00765 -0.03998 -0.03220 1.02098 D32 3.13485 -0.00088 -0.00825 -0.01531 -0.02364 3.11121 D33 -1.04107 0.00040 0.00779 -0.05439 -0.04671 -1.08778 D34 -1.04070 0.00092 0.00826 -0.03922 -0.03083 -1.07152 D35 1.04096 -0.00081 -0.00764 -0.01455 -0.02226 1.01870 D36 -3.13496 0.00047 0.00840 -0.05363 -0.04533 3.10289 D37 -2.76026 -0.00053 -0.00898 0.07698 0.06824 -2.69202 D38 1.46782 0.00273 0.02427 0.00972 0.03530 1.50312 D39 -0.69907 -0.00290 -0.03461 0.12166 0.08549 -0.61358 Item Value Threshold Converged? Maximum Force 0.094479 0.000015 NO RMS Force 0.010396 0.000010 NO Maximum Displacement 0.297751 0.000060 NO RMS Displacement 0.048583 0.000040 NO Predicted change in Energy=-3.782970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021276 0.016136 0.002330 2 6 0 -1.117777 0.880519 0.493027 3 1 0 -0.892605 1.212013 1.503968 4 1 0 -1.221118 1.738277 -0.172553 5 1 0 -2.031565 0.286709 0.483252 6 6 0 0.182927 -1.164906 0.933698 7 1 0 1.012012 -1.779065 0.581022 8 1 0 0.388878 -0.794516 1.935530 9 1 0 -0.741513 -1.742227 0.924198 10 6 0 -0.308322 -0.487734 -1.379806 11 1 0 -0.429045 0.365430 -2.048192 12 1 0 0.507253 -1.121495 -1.729408 13 1 0 -1.233783 -1.061529 -1.337384 14 6 0 1.308421 0.823998 -0.049762 15 1 0 2.123255 0.175344 -0.389038 16 1 0 1.182708 1.655310 -0.751427 17 8 0 1.567880 1.323182 1.229707 18 1 0 2.054478 2.051751 1.112950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511748 0.000000 3 H 2.126081 1.087471 0.000000 4 H 2.130703 1.090608 1.787623 0.000000 5 H 2.125711 1.089823 1.787535 1.787164 0.000000 6 C 1.512759 2.463693 2.670529 3.409341 2.685901 7 H 2.130538 3.408391 3.664143 4.233963 3.679720 8 H 2.128274 2.675176 2.419629 3.667580 3.022698 9 H 2.126859 2.684451 3.014382 3.680597 2.444432 10 C 1.507587 2.456590 3.398041 2.691799 2.653358 11 H 2.128246 2.682808 3.680955 2.455628 2.997077 12 H 2.128214 3.404115 4.226060 3.686375 3.650273 13 H 2.128701 2.671219 3.654953 3.032476 2.401857 14 C 1.520558 2.486815 2.721975 2.692499 3.424659 15 H 2.144023 3.432142 3.708581 3.697899 4.246860 16 H 2.145685 2.727856 3.096812 2.473936 3.705273 17 O 2.367870 2.819823 2.478218 3.149150 3.819356 18 H 3.084010 3.437920 3.089232 3.532748 4.495291 6 7 8 9 10 6 C 0.000000 7 H 1.090392 0.000000 8 H 1.087783 1.786708 0.000000 9 H 1.089944 1.787170 1.788499 0.000000 10 C 2.460120 2.693634 3.401714 2.658917 0.000000 11 H 3.407067 3.686227 4.229008 3.657178 1.090505 12 H 2.683134 2.454642 3.681399 2.997724 1.090430 13 H 2.678725 3.039529 3.662825 2.412558 1.089733 14 C 2.487905 2.694751 2.721495 3.425834 2.470529 15 H 2.703844 2.448590 3.058155 3.688978 2.708110 16 H 3.434069 3.687748 3.721767 4.248953 2.685269 17 O 2.862918 3.217719 2.524456 3.850112 3.689053 18 H 3.725818 4.005601 3.398839 4.716722 4.271492 11 12 13 14 15 11 H 0.000000 12 H 1.785839 0.000000 13 H 1.785794 1.785632 0.000000 14 C 2.687525 2.692215 3.417014 0.000000 15 H 3.050108 2.467761 3.701205 1.095361 0.000000 16 H 2.437855 3.020486 3.682932 1.095088 1.790601 17 O 3.955960 3.982178 4.486215 1.397693 2.060658 18 H 4.359402 4.532372 5.148720 1.848210 2.404497 16 17 18 16 H 0.000000 17 O 2.045375 0.000000 18 H 2.095960 0.883869 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.383764 -0.007286 -0.001886 2 6 0 0.398852 0.399203 1.454109 3 1 0 -0.430700 1.078885 1.634298 4 1 0 0.296726 -0.494705 2.070490 5 1 0 1.346917 0.893431 1.665356 6 6 0 0.504379 1.230921 -0.862547 7 1 0 0.482593 0.932905 -1.911196 8 1 0 -0.330457 1.892564 -0.642209 9 1 0 1.449845 1.721817 -0.632128 10 6 0 1.561363 -0.909853 -0.269196 11 1 0 1.474689 -1.799334 0.355714 12 1 0 1.558254 -1.193405 -1.322109 13 1 0 2.480275 -0.374980 -0.030389 14 6 0 -0.903272 -0.749149 -0.326344 15 1 0 -0.902340 -1.017519 -1.388320 16 1 0 -0.957943 -1.657296 0.283161 17 8 0 -1.982152 0.086350 -0.023845 18 1 0 -2.664920 -0.448894 0.145168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896175 2.6913749 2.6810094 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5174740346 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996127 0.086922 0.000757 0.013221 Ang= 10.09 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.383096846 A.U. after 14 cycles NFock= 14 Conv=0.84D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003130663 -0.000598206 -0.000722353 2 6 0.000808969 0.001738667 0.001616001 3 1 0.000618050 0.000841260 -0.000108081 4 1 -0.000092863 -0.000181201 -0.000092268 5 1 0.000355589 -0.000352703 -0.000395734 6 6 0.002326240 0.000727831 0.001182663 7 1 -0.000064497 -0.000026451 -0.000100269 8 1 0.000929595 0.000496463 0.000346962 9 1 -0.000097947 0.000490539 -0.000264518 10 6 0.004391649 0.001627463 -0.002125785 11 1 -0.000436792 -0.000095109 -0.000190798 12 1 -0.000072011 -0.000342657 -0.000261280 13 1 0.000313538 0.000188903 0.000759091 14 6 0.006287465 0.007314864 0.007750454 15 1 -0.004487260 -0.005611097 -0.003027447 16 1 -0.005370393 -0.004494244 -0.005420663 17 8 -0.063560970 -0.095933165 0.006942661 18 1 0.061282301 0.094208842 -0.005888637 ------------------------------------------------------------------- Cartesian Forces: Max 0.095933165 RMS 0.022070684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112171726 RMS 0.012355703 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= -9.97D-03 DEPred=-3.78D-02 R= 2.64D-01 Trust test= 2.64D-01 RLast= 5.28D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00244 0.00244 0.00244 0.01289 Eigenvalues --- 0.04604 0.04729 0.04929 0.05287 0.05812 Eigenvalues --- 0.05822 0.05856 0.05857 0.05884 0.05888 Eigenvalues --- 0.05911 0.11625 0.13630 0.14345 0.14437 Eigenvalues --- 0.15889 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16069 Eigenvalues --- 0.23618 0.31398 0.31403 0.31406 0.31665 Eigenvalues --- 0.34784 0.34794 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34797 0.34797 0.34797 Eigenvalues --- 0.34851 0.40042 0.44178 RFO step: Lambda=-1.27361716D-02 EMin= 2.43475126D-03 Quartic linear search produced a step of -0.34165. Iteration 1 RMS(Cart)= 0.09265154 RMS(Int)= 0.00568888 Iteration 2 RMS(Cart)= 0.00599619 RMS(Int)= 0.00022395 Iteration 3 RMS(Cart)= 0.00004666 RMS(Int)= 0.00021916 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85679 0.00023 -0.00086 0.00179 0.00093 2.85772 R2 2.85870 -0.00027 -0.00140 0.00158 0.00018 2.85888 R3 2.84893 0.00029 0.00061 -0.00044 0.00016 2.84909 R4 2.87344 -0.00736 -0.00758 -0.00450 -0.01208 2.86136 R5 2.05502 0.00028 0.00103 -0.00100 0.00002 2.05505 R6 2.06095 -0.00008 -0.00019 0.00014 -0.00005 2.06090 R7 2.05947 -0.00010 0.00013 -0.00037 -0.00024 2.05923 R8 2.06054 0.00000 -0.00008 0.00012 0.00004 2.06058 R9 2.05561 0.00066 0.00115 -0.00039 0.00076 2.05637 R10 2.05970 -0.00017 0.00005 -0.00040 -0.00034 2.05935 R11 2.06076 0.00009 -0.00009 0.00032 0.00023 2.06098 R12 2.06061 0.00023 -0.00004 0.00050 0.00046 2.06107 R13 2.05930 -0.00034 0.00004 -0.00071 -0.00067 2.05862 R14 2.06993 0.00092 -0.00121 0.00380 0.00259 2.07252 R15 2.06942 0.00068 -0.00191 0.00400 0.00209 2.07151 R16 2.64126 -0.00007 0.01553 -0.01968 -0.00414 2.63711 R17 1.67027 0.11217 0.16309 0.00693 0.17002 1.84028 A1 1.90400 0.00031 0.00224 -0.00088 0.00144 1.90544 A2 1.90070 0.00105 0.00444 -0.00437 0.00011 1.90081 A3 1.92319 -0.00021 -0.00377 0.00946 0.00568 1.92887 A4 1.90379 0.00128 0.00359 -0.00314 0.00048 1.90427 A5 1.92349 -0.00139 -0.00534 0.00482 -0.00054 1.92295 A6 1.90840 -0.00100 -0.00108 -0.00609 -0.00720 1.90120 A7 1.89656 0.00003 0.00040 -0.00043 -0.00003 1.89653 A8 1.89970 -0.00005 -0.00014 -0.00096 -0.00110 1.89859 A9 1.89369 -0.00078 0.00115 -0.00634 -0.00519 1.88849 A10 1.92539 -0.00014 -0.00125 0.00269 0.00144 1.92683 A11 1.92628 0.00071 -0.00016 0.00585 0.00570 1.93198 A12 1.92156 0.00021 0.00003 -0.00105 -0.00103 1.92052 A13 1.89848 0.00003 0.00037 -0.00166 -0.00129 1.89719 A14 1.89803 -0.00033 0.00022 -0.00147 -0.00125 1.89678 A15 1.89392 -0.00064 0.00111 -0.00528 -0.00417 1.88975 A16 1.92379 -0.00002 -0.00087 0.00149 0.00062 1.92442 A17 1.92169 0.00030 0.00017 -0.00026 -0.00009 1.92160 A18 1.92726 0.00063 -0.00096 0.00691 0.00596 1.93322 A19 1.90142 0.00061 0.00029 0.00257 0.00286 1.90428 A20 1.90145 0.00064 0.00027 0.00263 0.00289 1.90435 A21 1.90283 -0.00141 -0.00233 -0.00271 -0.00503 1.89779 A22 1.91878 -0.00015 0.00085 -0.00070 0.00014 1.91892 A23 1.91962 0.00018 0.00041 -0.00064 -0.00022 1.91940 A24 1.91946 0.00014 0.00047 -0.00110 -0.00063 1.91883 A25 1.90254 -0.00435 -0.00653 -0.02260 -0.02908 1.87346 A26 1.90508 -0.00454 -0.00741 -0.02060 -0.02802 1.87706 A27 1.89181 -0.00958 -0.00797 -0.01956 -0.02738 1.86443 A28 1.91397 0.00171 0.00422 -0.00028 0.00259 1.91657 A29 1.93579 0.00678 0.00277 0.03373 0.03596 1.97175 A30 1.91424 0.00958 0.01390 0.02795 0.04129 1.95553 A31 1.85008 0.01513 -0.01881 0.11010 0.09129 1.94137 D1 1.02969 -0.00092 0.00594 -0.13007 -0.12411 0.90558 D2 3.12700 -0.00110 0.00459 -0.12763 -0.12303 3.00397 D3 -1.06518 -0.00133 0.00522 -0.13317 -0.12793 -1.19311 D4 3.10584 0.00143 0.01433 -0.13694 -0.12262 2.98323 D5 -1.08003 0.00125 0.01298 -0.13450 -0.12154 -1.20157 D6 1.01097 0.00102 0.01361 -0.14004 -0.12644 0.88454 D7 -1.08415 0.00073 0.01345 -0.14138 -0.12794 -1.21209 D8 1.01316 0.00055 0.01209 -0.13895 -0.12686 0.88630 D9 3.10416 0.00032 0.01272 -0.14449 -0.13176 2.97240 D10 -3.13150 0.00089 -0.00346 0.10855 0.10509 -3.02641 D11 -1.03596 0.00069 -0.00416 0.10852 0.10435 -0.93161 D12 1.06109 0.00089 -0.00453 0.11291 0.10837 1.16945 D13 1.07745 -0.00132 -0.01238 0.11620 0.10383 1.18128 D14 -3.11020 -0.00152 -0.01308 0.11616 0.10309 -3.00711 D15 -1.01315 -0.00132 -0.01346 0.12055 0.10710 -0.90605 D16 -1.01784 -0.00005 -0.01000 0.12270 0.11270 -0.90514 D17 1.07769 -0.00025 -0.01070 0.12266 0.11196 1.18966 D18 -3.10844 -0.00005 -0.01107 0.12705 0.11597 -2.99247 D19 1.06063 -0.00099 -0.00558 0.02013 0.01455 1.07519 D20 -3.12932 -0.00044 -0.00421 0.02236 0.01816 -3.11116 D21 -1.03443 -0.00073 -0.00487 0.02098 0.01612 -1.01831 D22 3.13692 0.00075 0.00199 0.01467 0.01664 -3.12962 D23 -1.05303 0.00130 0.00336 0.01690 0.02025 -1.03278 D24 1.04186 0.00100 0.00270 0.01552 0.01821 1.06007 D25 -1.04169 -0.00077 -0.00302 0.01493 0.01191 -1.02978 D26 1.05154 -0.00022 -0.00165 0.01716 0.01552 1.06706 D27 -3.13676 -0.00051 -0.00230 0.01578 0.01348 -3.12328 D28 3.12314 0.00093 0.00806 -0.11484 -0.10687 3.01627 D29 -1.06983 -0.00229 0.00514 -0.14094 -0.13573 -1.20555 D30 1.01437 0.00103 0.01302 -0.13061 -0.11760 0.89677 D31 1.02098 0.00158 0.01100 -0.12292 -0.11199 0.90900 D32 3.11121 -0.00164 0.00808 -0.14902 -0.14084 2.97036 D33 -1.08778 0.00167 0.01596 -0.13869 -0.12272 -1.21051 D34 -1.07152 0.00148 0.01053 -0.11821 -0.10776 -1.17929 D35 1.01870 -0.00174 0.00761 -0.14431 -0.13662 0.88208 D36 3.10289 0.00157 0.01549 -0.13398 -0.11850 2.98440 D37 -2.69202 -0.00004 -0.02332 0.19012 0.16676 -2.52526 D38 1.50312 0.00725 -0.01206 0.20992 0.19880 1.70192 D39 -0.61358 -0.00568 -0.02921 0.16976 0.13967 -0.47392 Item Value Threshold Converged? Maximum Force 0.112172 0.000015 NO RMS Force 0.012356 0.000010 NO Maximum Displacement 0.394292 0.000060 NO RMS Displacement 0.093774 0.000040 NO Predicted change in Energy=-1.260960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.033551 0.007959 0.008700 2 6 0 -1.082586 0.886864 0.527005 3 1 0 -0.897645 1.101303 1.576974 4 1 0 -1.099889 1.810678 -0.052334 5 1 0 -2.023269 0.350902 0.403317 6 6 0 0.192776 -1.185176 0.925107 7 1 0 1.071971 -1.750150 0.613945 8 1 0 0.316580 -0.827030 1.945181 9 1 0 -0.700012 -1.804066 0.838589 10 6 0 -0.326969 -0.475680 -1.373038 11 1 0 -0.429781 0.383749 -2.036570 12 1 0 0.461648 -1.135002 -1.737656 13 1 0 -1.269757 -1.018769 -1.318755 14 6 0 1.330450 0.785888 -0.065974 15 1 0 2.124666 0.073667 -0.320497 16 1 0 1.225568 1.527175 -0.866683 17 8 0 1.514769 1.384482 1.181076 18 1 0 1.931293 2.260402 1.093724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512242 0.000000 3 H 2.126501 1.087484 0.000000 4 H 2.130306 1.090579 1.788507 0.000000 5 H 2.122225 1.089697 1.790978 1.786391 0.000000 6 C 1.512854 2.465438 2.615709 3.406099 2.746389 7 H 2.129691 3.406394 3.596887 4.223789 3.746904 8 H 2.127739 2.627989 2.308330 3.599160 3.039698 9 H 2.123739 2.735791 3.004237 3.744331 2.566000 10 C 1.507674 2.457163 3.393393 2.751199 2.591545 11 H 2.130498 2.692805 3.713689 2.534239 2.914332 12 H 2.130583 3.406067 4.223210 3.735738 3.600901 13 H 2.124834 2.659568 3.608104 3.104585 2.325792 14 C 1.514165 2.486878 2.786247 2.637599 3.414217 15 H 2.117889 3.415555 3.713596 3.672448 4.219731 16 H 2.120192 2.771270 3.265097 2.480178 3.681230 17 O 2.337368 2.724277 2.461029 2.922221 3.767082 18 H 3.138821 3.360244 3.095146 3.271660 4.445380 6 7 8 9 10 6 C 0.000000 7 H 1.090413 0.000000 8 H 1.088185 1.787444 0.000000 9 H 1.089762 1.786980 1.792375 0.000000 10 C 2.460690 2.743977 3.398262 2.606734 0.000000 11 H 3.408906 3.719410 4.228166 3.622996 1.090625 12 H 2.676774 2.506177 3.698538 2.904159 1.090674 13 H 2.683582 3.123129 3.634076 2.365466 1.089377 14 C 2.482265 2.638292 2.770231 3.413044 2.459066 15 H 2.620767 2.303836 3.035413 3.584435 2.723994 16 H 3.410868 3.599543 3.778243 4.208679 2.584221 17 O 2.901091 3.216150 2.628744 3.897357 3.657281 18 H 3.863014 4.129545 3.586713 4.848583 4.320973 11 12 13 14 15 11 H 0.000000 12 H 1.786225 0.000000 13 H 1.785463 1.785148 0.000000 14 C 2.672710 2.690567 3.404015 0.000000 15 H 3.092936 2.496968 3.702978 1.096731 0.000000 16 H 2.327281 2.903335 3.593445 1.096194 1.794264 17 O 3.890500 3.996981 4.447286 1.395501 2.084450 18 H 4.346865 4.658898 5.178777 1.969798 2.611364 16 17 18 16 H 0.000000 17 O 2.072997 0.000000 18 H 2.208814 0.973837 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.376914 -0.004615 -0.000193 2 6 0 0.292602 0.370061 1.462470 3 1 0 -0.451914 1.154189 1.578485 4 1 0 0.007066 -0.512986 2.035237 5 1 0 1.273923 0.720596 1.781178 6 6 0 0.580110 1.248436 -0.823177 7 1 0 0.522095 0.985903 -1.879923 8 1 0 -0.200467 1.962726 -0.568940 9 1 0 1.564891 1.653514 -0.591448 10 6 0 1.554721 -0.923935 -0.201945 11 1 0 1.402498 -1.832537 0.381780 12 1 0 1.637183 -1.171496 -1.260946 13 1 0 2.457729 -0.414124 0.131838 14 6 0 -0.884300 -0.718613 -0.438649 15 1 0 -0.824709 -0.849434 -1.525918 16 1 0 -0.897554 -1.698159 0.053240 17 8 0 -1.958503 0.080100 -0.044226 18 1 0 -2.719924 -0.462377 0.228382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5810053 2.7183595 2.7107102 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6390579118 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 -0.013737 0.022523 0.006369 Ang= -3.11 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.391218151 A.U. after 13 cycles NFock= 13 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.007717130 -0.004711628 -0.002451084 2 6 0.000636725 0.000959880 0.000733743 3 1 -0.000052516 0.001570874 -0.001032246 4 1 -0.000577864 -0.000192584 -0.000034501 5 1 0.000145786 -0.000359153 0.000423162 6 6 0.001023490 0.000957004 0.000323207 7 1 -0.000587761 -0.000559430 -0.000171050 8 1 0.001217715 -0.000121841 0.000196497 9 1 -0.000272308 0.000250030 0.001190423 10 6 0.003417825 0.000329103 -0.001713418 11 1 -0.000569016 -0.000077225 0.000125074 12 1 0.000127543 -0.000116332 -0.000203104 13 1 0.000388040 -0.000330910 -0.000018128 14 6 0.004543095 0.013407329 0.006754888 15 1 -0.001499632 -0.001081873 0.000195733 16 1 -0.001366470 -0.002403426 -0.001300989 17 8 0.004547626 -0.000637105 -0.002416175 18 1 -0.003405147 -0.006882713 -0.000602031 ------------------------------------------------------------------- Cartesian Forces: Max 0.013407329 RMS 0.002919236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007592859 RMS 0.001488546 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= -8.12D-03 DEPred=-1.26D-02 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 7.18D-01 DXNew= 8.4853D-01 2.1539D+00 Trust test= 6.44D-01 RLast= 7.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00244 0.00244 0.00257 0.01143 Eigenvalues --- 0.04563 0.04776 0.04919 0.05515 0.05794 Eigenvalues --- 0.05835 0.05865 0.05872 0.05916 0.05922 Eigenvalues --- 0.06192 0.11171 0.13466 0.14304 0.14467 Eigenvalues --- 0.15355 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16042 Eigenvalues --- 0.23591 0.31392 0.31403 0.31405 0.31684 Eigenvalues --- 0.34784 0.34793 0.34795 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34796 0.34797 0.34797 Eigenvalues --- 0.34847 0.40330 0.68665 RFO step: Lambda=-4.40125597D-03 EMin= 2.40938761D-03 Quartic linear search produced a step of -0.17140. Iteration 1 RMS(Cart)= 0.11100549 RMS(Int)= 0.00659071 Iteration 2 RMS(Cart)= 0.00832391 RMS(Int)= 0.00009723 Iteration 3 RMS(Cart)= 0.00004499 RMS(Int)= 0.00009363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85772 0.00107 -0.00016 0.00309 0.00293 2.86066 R2 2.85888 0.00066 -0.00003 0.00177 0.00174 2.86062 R3 2.84909 0.00092 -0.00003 0.00273 0.00271 2.85180 R4 2.86136 0.00352 0.00207 0.00748 0.00955 2.87091 R5 2.05505 -0.00070 0.00000 -0.00163 -0.00164 2.05341 R6 2.06090 -0.00014 0.00001 -0.00038 -0.00037 2.06053 R7 2.05923 0.00000 0.00004 -0.00003 0.00001 2.05924 R8 2.06058 -0.00013 -0.00001 -0.00035 -0.00036 2.06023 R9 2.05637 0.00028 -0.00013 0.00094 0.00081 2.05718 R10 2.05935 -0.00001 0.00006 -0.00009 -0.00004 2.05932 R11 2.06098 -0.00008 -0.00004 -0.00019 -0.00023 2.06075 R12 2.06107 0.00023 -0.00008 0.00065 0.00058 2.06165 R13 2.05862 -0.00017 0.00012 -0.00053 -0.00042 2.05821 R14 2.07252 -0.00043 -0.00044 -0.00097 -0.00142 2.07110 R15 2.07151 -0.00054 -0.00036 -0.00117 -0.00153 2.06998 R16 2.63711 -0.00577 0.00071 -0.01268 -0.01197 2.62515 R17 1.84028 -0.00759 -0.02914 0.02587 -0.00327 1.83701 A1 1.90544 0.00037 -0.00025 0.00745 0.00695 1.91239 A2 1.90081 0.00063 -0.00002 0.01532 0.01518 1.91599 A3 1.92887 -0.00010 -0.00097 -0.00551 -0.00644 1.92243 A4 1.90427 0.00075 -0.00008 0.01057 0.01027 1.91454 A5 1.92295 -0.00114 0.00009 -0.01838 -0.01824 1.90470 A6 1.90120 -0.00047 0.00123 -0.00886 -0.00755 1.89365 A7 1.89653 0.00129 0.00000 0.00768 0.00768 1.90421 A8 1.89859 0.00027 0.00019 0.00011 0.00030 1.89889 A9 1.88849 -0.00044 0.00089 -0.00254 -0.00165 1.88684 A10 1.92683 -0.00093 -0.00025 -0.00636 -0.00660 1.92023 A11 1.93198 -0.00008 -0.00098 0.00293 0.00195 1.93393 A12 1.92052 -0.00007 0.00018 -0.00166 -0.00148 1.91904 A13 1.89719 0.00032 0.00022 0.00149 0.00170 1.89890 A14 1.89678 0.00015 0.00021 0.00000 0.00021 1.89699 A15 1.88975 0.00073 0.00071 0.00412 0.00482 1.89458 A16 1.92442 -0.00043 -0.00011 -0.00385 -0.00396 1.92046 A17 1.92160 -0.00033 0.00002 -0.00053 -0.00052 1.92108 A18 1.93322 -0.00040 -0.00102 -0.00101 -0.00204 1.93119 A19 1.90428 0.00012 -0.00049 0.00175 0.00126 1.90553 A20 1.90435 0.00017 -0.00050 0.00166 0.00116 1.90551 A21 1.89779 0.00002 0.00086 -0.00162 -0.00076 1.89703 A22 1.91892 0.00004 -0.00002 0.00184 0.00182 1.92074 A23 1.91940 -0.00011 0.00004 -0.00113 -0.00109 1.91831 A24 1.91883 -0.00023 0.00011 -0.00248 -0.00238 1.91646 A25 1.87346 -0.00213 0.00498 -0.03233 -0.02761 1.84584 A26 1.87706 -0.00208 0.00480 -0.01245 -0.00800 1.86906 A27 1.86443 0.00094 0.00469 -0.00024 0.00419 1.86863 A28 1.91657 0.00070 -0.00044 0.00195 0.00157 1.91814 A29 1.97175 -0.00122 -0.00616 -0.01176 -0.01799 1.95376 A30 1.95553 0.00346 -0.00708 0.05066 0.04366 1.99918 A31 1.94137 -0.00235 -0.01565 0.00159 -0.01406 1.92732 D1 0.90558 -0.00016 0.02127 0.08763 0.10887 1.01445 D2 3.00397 -0.00037 0.02109 0.08454 0.10560 3.10957 D3 -1.19311 -0.00055 0.02193 0.08114 0.10303 -1.09007 D4 2.98323 0.00133 0.02102 0.11378 0.13482 3.11805 D5 -1.20157 0.00112 0.02083 0.11069 0.13154 -1.07002 D6 0.88454 0.00093 0.02167 0.10729 0.12898 1.01352 D7 -1.21209 0.00108 0.02193 0.10912 0.13106 -1.08103 D8 0.88630 0.00087 0.02174 0.10604 0.12779 1.01409 D9 2.97240 0.00068 0.02258 0.10264 0.12523 3.09763 D10 -3.02641 0.00016 -0.01801 -0.09524 -0.11323 -3.13964 D11 -0.93161 -0.00008 -0.01789 -0.09902 -0.11689 -1.04850 D12 1.16945 -0.00005 -0.01857 -0.09783 -0.11639 1.05307 D13 1.18128 -0.00125 -0.01780 -0.12439 -0.14221 1.03907 D14 -3.00711 -0.00150 -0.01767 -0.12817 -0.14587 3.13021 D15 -0.90605 -0.00146 -0.01836 -0.12698 -0.14537 -1.05141 D16 -0.90514 -0.00044 -0.01932 -0.10892 -0.12822 -1.03336 D17 1.18966 -0.00069 -0.01919 -0.11270 -0.13188 1.05778 D18 -2.99247 -0.00065 -0.01988 -0.11151 -0.13138 -3.12384 D19 1.07519 -0.00076 -0.00249 -0.04625 -0.04879 1.02639 D20 -3.11116 -0.00053 -0.00311 -0.04196 -0.04512 3.12691 D21 -1.01831 -0.00070 -0.00276 -0.04495 -0.04776 -1.06607 D22 -3.12962 0.00049 -0.00285 -0.02208 -0.02488 3.12869 D23 -1.03278 0.00072 -0.00347 -0.01778 -0.02120 -1.05399 D24 1.06007 0.00055 -0.00312 -0.02078 -0.02385 1.03622 D25 -1.02978 -0.00073 -0.00204 -0.04343 -0.04548 -1.07526 D26 1.06706 -0.00050 -0.00266 -0.03913 -0.04180 1.02526 D27 -3.12328 -0.00067 -0.00231 -0.04213 -0.04444 3.11546 D28 3.01627 0.00051 0.01832 0.14988 0.16822 -3.09870 D29 -1.20555 -0.00088 0.02326 0.12867 0.15204 -1.05352 D30 0.89677 0.00259 0.02016 0.18154 0.20165 1.09842 D31 0.90900 0.00086 0.01919 0.15618 0.17537 1.08437 D32 2.97036 -0.00054 0.02414 0.13497 0.15919 3.12955 D33 -1.21051 0.00294 0.02103 0.18783 0.20881 -1.00170 D34 -1.17929 0.00092 0.01847 0.15981 0.17824 -1.00105 D35 0.88208 -0.00047 0.02342 0.13860 0.16205 1.04413 D36 2.98440 0.00301 0.02031 0.19146 0.21167 -3.08712 D37 -2.52526 -0.00077 -0.02858 -0.01489 -0.04362 -2.56888 D38 1.70192 0.00193 -0.03407 0.03151 -0.00284 1.69908 D39 -0.47392 -0.00080 -0.02394 -0.00216 -0.02566 -0.49958 Item Value Threshold Converged? Maximum Force 0.007593 0.000015 NO RMS Force 0.001489 0.000010 NO Maximum Displacement 0.337361 0.000060 NO RMS Displacement 0.111690 0.000040 NO Predicted change in Energy=-2.792787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012751 0.020393 -0.002682 2 6 0 -1.121673 0.895984 0.485169 3 1 0 -0.898437 1.239234 1.491689 4 1 0 -1.221079 1.749006 -0.186701 5 1 0 -2.036319 0.303783 0.472117 6 6 0 0.195755 -1.146634 0.943926 7 1 0 1.016020 -1.767075 0.582252 8 1 0 0.429621 -0.759315 1.934065 9 1 0 -0.728344 -1.723797 0.965460 10 6 0 -0.297064 -0.492072 -1.387889 11 1 0 -0.440162 0.355021 -2.059568 12 1 0 0.532718 -1.109139 -1.735629 13 1 0 -1.207347 -1.088486 -1.343923 14 6 0 1.302920 0.820373 -0.062077 15 1 0 2.059294 0.136039 -0.463027 16 1 0 1.137879 1.645796 -0.763010 17 8 0 1.597284 1.216205 1.236559 18 1 0 2.039546 2.081878 1.235379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513795 0.000000 3 H 2.132835 1.086618 0.000000 4 H 2.131737 1.090385 1.783525 0.000000 5 H 2.122364 1.089701 1.791472 1.785308 0.000000 6 C 1.513774 2.473533 2.681356 3.416207 2.703418 7 H 2.131604 3.416290 3.678331 4.237774 3.690170 8 H 2.129017 2.691807 2.440007 3.676158 3.057504 9 H 2.128079 2.692330 3.014200 3.691968 2.462776 10 C 1.509106 2.472858 3.413362 2.705381 2.667960 11 H 2.132577 2.689384 3.688262 2.461840 2.993288 12 H 2.132912 3.418987 4.240123 3.693776 3.670210 13 H 2.125366 2.700193 3.681631 3.064428 2.433846 14 C 1.519221 2.486734 2.726831 2.692297 3.420928 15 H 2.100864 3.405164 3.712968 3.665906 4.204364 16 H 2.118006 2.688075 3.065216 2.430529 3.660884 17 O 2.340177 2.838988 2.508833 3.201986 3.823605 18 H 3.144903 3.458679 3.067163 3.572785 4.511858 6 7 8 9 10 6 C 0.000000 7 H 1.090224 0.000000 8 H 1.088615 1.785173 0.000000 9 H 1.089743 1.786484 1.791452 0.000000 10 C 2.471575 2.689103 3.410991 2.690985 0.000000 11 H 3.417651 3.688220 4.236434 3.681757 1.090503 12 H 2.700920 2.457444 3.687771 3.043676 1.090978 13 H 2.684461 3.018939 3.678752 2.442604 1.089155 14 C 2.471230 2.681858 2.691217 3.413894 2.457689 15 H 2.664122 2.408915 3.033734 3.642869 2.608124 16 H 3.405716 3.670459 3.682445 4.221914 2.649531 17 O 2.762775 3.109010 2.398465 3.758411 3.659848 18 H 3.729316 4.035916 3.339521 4.713516 4.355054 11 12 13 14 15 11 H 0.000000 12 H 1.787512 0.000000 13 H 1.784499 1.783729 0.000000 14 C 2.691627 2.667771 3.404162 0.000000 15 H 2.973916 2.345297 3.598108 1.095981 0.000000 16 H 2.416067 2.983601 3.648815 1.095385 1.793979 17 O 3.969543 3.921023 4.453812 1.389168 2.066108 18 H 4.470757 4.613026 5.219801 1.953818 2.582879 16 17 18 16 H 0.000000 17 O 2.096157 0.000000 18 H 2.235336 0.972104 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.385517 0.002286 0.005879 2 6 0 0.422915 0.635681 1.380283 3 1 0 -0.428148 1.302676 1.487741 4 1 0 0.376461 -0.152854 2.131944 5 1 0 1.359395 1.184794 1.474778 6 6 0 0.403545 1.084868 -1.052045 7 1 0 0.374285 0.615452 -2.035601 8 1 0 -0.469880 1.720224 -0.915911 9 1 0 1.320489 1.663120 -0.940788 10 6 0 1.580039 -0.902627 -0.172037 11 1 0 1.565889 -1.670896 0.601758 12 1 0 1.535439 -1.365095 -1.159138 13 1 0 2.486556 -0.305202 -0.085037 14 6 0 -0.876459 -0.828448 -0.153275 15 1 0 -0.808481 -1.285685 -1.146999 16 1 0 -0.849257 -1.606132 0.617657 17 8 0 -1.953489 0.043482 -0.055635 18 1 0 -2.713698 -0.401097 0.355970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603303 2.7212033 2.7168017 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6310103218 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994639 0.095396 -0.034307 -0.020412 Ang= 11.87 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393279724 A.U. after 13 cycles NFock= 13 Conv=0.28D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003901868 -0.001176097 -0.000301744 2 6 0.000508573 -0.001337781 -0.001644464 3 1 0.001198693 -0.000352951 0.000752171 4 1 -0.000096366 -0.000216750 -0.000706058 5 1 -0.000250187 0.000255578 0.000613882 6 6 -0.000445423 0.000234567 0.000719531 7 1 0.000048742 0.000003802 -0.000445696 8 1 0.000126664 0.000078696 -0.000624515 9 1 -0.000316538 0.000276821 -0.000233114 10 6 0.001047817 0.000644085 0.000661929 11 1 -0.000179926 0.000188415 0.000089302 12 1 -0.000205569 0.000096723 0.000394284 13 1 -0.000344294 -0.000091738 0.000093372 14 6 0.004285435 -0.000216349 0.003517153 15 1 0.000138637 -0.000233021 -0.001355238 16 1 -0.000295026 0.000352067 0.000728019 17 8 0.001652252 0.005892162 -0.002788601 18 1 -0.002971619 -0.004398229 0.000529787 ------------------------------------------------------------------- Cartesian Forces: Max 0.005892162 RMS 0.001585443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005269461 RMS 0.000897013 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 2 3 4 5 DE= -2.06D-03 DEPred=-2.79D-03 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 1.4270D+00 2.3325D+00 Trust test= 7.38D-01 RLast= 7.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00243 0.00244 0.00444 0.00877 Eigenvalues --- 0.04511 0.04698 0.04906 0.05763 0.05818 Eigenvalues --- 0.05840 0.05858 0.05870 0.05890 0.06052 Eigenvalues --- 0.06392 0.10422 0.13420 0.14319 0.14483 Eigenvalues --- 0.15172 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16468 Eigenvalues --- 0.23756 0.31385 0.31404 0.31540 0.32035 Eigenvalues --- 0.34790 0.34792 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34797 0.34797 0.34843 Eigenvalues --- 0.34922 0.38876 0.67158 RFO step: Lambda=-5.72063164D-04 EMin= 2.22259685D-03 Quartic linear search produced a step of -0.01702. Iteration 1 RMS(Cart)= 0.03815763 RMS(Int)= 0.00102430 Iteration 2 RMS(Cart)= 0.00109556 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86066 -0.00229 -0.00005 -0.00639 -0.00644 2.85421 R2 2.86062 -0.00089 -0.00003 -0.00238 -0.00241 2.85821 R3 2.85180 -0.00149 -0.00005 -0.00411 -0.00416 2.84764 R4 2.87091 0.00310 -0.00016 0.00998 0.00982 2.88073 R5 2.05341 0.00083 0.00003 0.00200 0.00203 2.05544 R6 2.06053 0.00028 0.00001 0.00070 0.00071 2.06124 R7 2.05924 0.00006 0.00000 0.00014 0.00014 2.05938 R8 2.06023 0.00018 0.00001 0.00045 0.00046 2.06068 R9 2.05718 -0.00051 -0.00001 -0.00127 -0.00129 2.05590 R10 2.05932 0.00012 0.00000 0.00028 0.00028 2.05959 R11 2.06075 0.00011 0.00000 0.00031 0.00031 2.06106 R12 2.06165 -0.00034 -0.00001 -0.00079 -0.00080 2.06085 R13 2.05821 0.00034 0.00001 0.00081 0.00082 2.05902 R14 2.07110 0.00074 0.00002 0.00208 0.00211 2.07321 R15 2.06998 -0.00016 0.00003 -0.00033 -0.00031 2.06967 R16 2.62515 -0.00196 0.00020 -0.00774 -0.00753 2.61762 R17 1.83701 -0.00527 0.00006 -0.00722 -0.00716 1.82985 A1 1.91239 -0.00011 -0.00012 -0.00114 -0.00126 1.91113 A2 1.91599 0.00026 -0.00026 0.00307 0.00281 1.91880 A3 1.92243 -0.00050 0.00011 -0.00606 -0.00595 1.91648 A4 1.91454 -0.00016 -0.00017 0.00272 0.00255 1.91709 A5 1.90470 0.00040 0.00031 0.00080 0.00110 1.90580 A6 1.89365 0.00012 0.00013 0.00065 0.00077 1.89442 A7 1.90421 -0.00188 -0.00013 -0.01105 -0.01118 1.89303 A8 1.89889 -0.00037 -0.00001 -0.00166 -0.00168 1.89721 A9 1.88684 0.00115 0.00003 0.00658 0.00661 1.89345 A10 1.92023 0.00099 0.00011 0.00414 0.00423 1.92446 A11 1.93393 0.00020 -0.00003 0.00065 0.00063 1.93456 A12 1.91904 -0.00011 0.00003 0.00119 0.00121 1.92025 A13 1.89890 -0.00039 -0.00003 -0.00237 -0.00240 1.89649 A14 1.89699 -0.00023 0.00000 -0.00116 -0.00116 1.89583 A15 1.89458 -0.00055 -0.00008 -0.00302 -0.00311 1.89147 A16 1.92046 0.00031 0.00007 0.00151 0.00158 1.92204 A17 1.92108 0.00038 0.00001 0.00163 0.00164 1.92271 A18 1.93119 0.00043 0.00003 0.00320 0.00324 1.93442 A19 1.90553 -0.00014 -0.00002 -0.00029 -0.00032 1.90522 A20 1.90551 -0.00029 -0.00002 -0.00106 -0.00108 1.90443 A21 1.89703 -0.00010 0.00001 -0.00138 -0.00136 1.89567 A22 1.92074 0.00031 -0.00003 0.00287 0.00284 1.92358 A23 1.91831 0.00005 0.00002 -0.00049 -0.00047 1.91783 A24 1.91646 0.00016 0.00004 0.00028 0.00032 1.91678 A25 1.84584 0.00029 0.00047 0.00178 0.00221 1.84805 A26 1.86906 -0.00051 0.00014 -0.01279 -0.01271 1.85635 A27 1.86863 0.00005 -0.00007 -0.00108 -0.00122 1.86741 A28 1.91814 -0.00004 -0.00003 -0.00043 -0.00045 1.91769 A29 1.95376 0.00120 0.00031 0.01859 0.01888 1.97265 A30 1.99918 -0.00096 -0.00074 -0.00700 -0.00782 1.99136 A31 1.92732 0.00089 0.00024 0.01182 0.01206 1.93937 D1 1.01445 0.00028 -0.00185 0.07829 0.07643 1.09088 D2 3.10957 0.00014 -0.00180 0.07577 0.07399 -3.09963 D3 -1.09007 0.00045 -0.00175 0.08005 0.07830 -1.01177 D4 3.11805 0.00018 -0.00229 0.08285 0.08054 -3.08460 D5 -1.07002 0.00004 -0.00224 0.08033 0.07810 -0.99192 D6 1.01352 0.00035 -0.00220 0.08460 0.08241 1.09593 D7 -1.08103 0.00017 -0.00223 0.08180 0.07956 -1.00148 D8 1.01409 0.00003 -0.00217 0.07929 0.07711 1.09120 D9 3.09763 0.00035 -0.00213 0.08356 0.08143 -3.10413 D10 -3.13964 0.00004 0.00193 -0.04845 -0.04653 3.09702 D11 -1.04850 0.00006 0.00199 -0.04869 -0.04670 -1.09520 D12 1.05307 0.00013 0.00198 -0.04728 -0.04530 1.00777 D13 1.03907 -0.00011 0.00242 -0.05322 -0.05080 0.98827 D14 3.13021 -0.00009 0.00248 -0.05346 -0.05097 3.07924 D15 -1.05141 -0.00002 0.00247 -0.05205 -0.04957 -1.10098 D16 -1.03336 -0.00039 0.00218 -0.05609 -0.05391 -1.08728 D17 1.05778 -0.00038 0.00224 -0.05633 -0.05409 1.00369 D18 -3.12384 -0.00031 0.00224 -0.05492 -0.05269 3.10666 D19 1.02639 -0.00016 0.00083 -0.00505 -0.00422 1.02217 D20 3.12691 -0.00004 0.00077 -0.00236 -0.00160 3.12531 D21 -1.06607 -0.00007 0.00081 -0.00346 -0.00265 -1.06872 D22 3.12869 -0.00023 0.00042 -0.00282 -0.00240 3.12629 D23 -1.05399 -0.00011 0.00036 -0.00014 0.00022 -1.05376 D24 1.03622 -0.00015 0.00041 -0.00124 -0.00083 1.03539 D25 -1.07526 0.00023 0.00077 0.00011 0.00089 -1.07437 D26 1.02526 0.00035 0.00071 0.00280 0.00351 1.02877 D27 3.11546 0.00031 0.00076 0.00170 0.00245 3.11792 D28 -3.09870 0.00034 -0.00286 -0.01332 -0.01618 -3.11488 D29 -1.05352 0.00019 -0.00259 -0.01901 -0.02162 -1.07513 D30 1.09842 -0.00122 -0.00343 -0.03524 -0.03865 1.05977 D31 1.08437 0.00053 -0.00298 -0.00868 -0.01166 1.07271 D32 3.12955 0.00039 -0.00271 -0.01437 -0.01710 3.11245 D33 -1.00170 -0.00103 -0.00355 -0.03060 -0.03413 -1.03583 D34 -1.00105 0.00042 -0.00303 -0.01281 -0.01584 -1.01688 D35 1.04413 0.00028 -0.00276 -0.01850 -0.02128 1.02286 D36 -3.08712 -0.00114 -0.00360 -0.03473 -0.03831 -3.12542 D37 -2.56888 0.00112 0.00074 0.05075 0.05151 -2.51737 D38 1.69908 0.00011 0.00005 0.03936 0.03937 1.73845 D39 -0.49958 -0.00007 0.00044 0.02983 0.03029 -0.46929 Item Value Threshold Converged? Maximum Force 0.005269 0.000015 NO RMS Force 0.000897 0.000010 NO Maximum Displacement 0.144170 0.000060 NO RMS Displacement 0.038103 0.000040 NO Predicted change in Energy=-3.123171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.015810 0.013911 -0.004200 2 6 0 -1.109740 0.893207 0.486960 3 1 0 -0.838744 1.285757 1.464475 4 1 0 -1.250603 1.709843 -0.222280 5 1 0 -2.016460 0.291795 0.548408 6 6 0 0.187623 -1.158470 0.935831 7 1 0 0.971698 -1.807475 0.544503 8 1 0 0.469790 -0.779551 1.915833 9 1 0 -0.757207 -1.699370 0.986680 10 6 0 -0.290066 -0.484611 -1.392969 11 1 0 -0.427105 0.369154 -2.057695 12 1 0 0.537699 -1.103721 -1.740555 13 1 0 -1.204206 -1.076408 -1.356562 14 6 0 1.313028 0.813220 -0.050825 15 1 0 2.075143 0.126403 -0.439522 16 1 0 1.147832 1.628126 -0.763671 17 8 0 1.574217 1.236878 1.241856 18 1 0 1.974651 2.118508 1.245842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510385 0.000000 3 H 2.122465 1.087690 0.000000 4 H 2.127803 1.090760 1.787350 0.000000 5 H 2.124316 1.089777 1.792806 1.786436 0.000000 6 C 1.512499 2.468606 2.703172 3.411295 2.666711 7 H 2.128907 3.410188 3.700288 4.230615 3.651855 8 H 2.126547 2.708267 2.486258 3.705180 3.032998 9 H 2.124789 2.663729 3.024221 3.650719 2.396359 10 C 1.506906 2.470705 3.405912 2.666228 2.711492 11 H 2.130544 2.686242 3.662689 2.417508 3.053491 12 H 2.129883 3.415202 4.228052 3.663240 3.702776 13 H 2.122762 2.699422 3.697517 3.008645 2.482065 14 C 1.524415 2.483026 2.673863 2.721311 3.422931 15 H 2.107846 3.404385 3.668793 3.689860 4.212431 16 H 2.112809 2.683434 3.004719 2.460136 3.676965 17 O 2.340286 2.809200 2.423701 3.216675 3.777170 18 H 3.135122 3.404516 2.942187 3.567163 4.444352 6 7 8 9 10 6 C 0.000000 7 H 1.090467 0.000000 8 H 1.087935 1.785801 0.000000 9 H 1.089891 1.787826 1.793018 0.000000 10 C 2.470948 2.663798 3.407718 2.712303 0.000000 11 H 3.416537 3.669578 4.232360 3.695399 1.090667 12 H 2.699739 2.430044 3.671358 3.077237 1.090554 13 H 2.683093 2.980447 3.687676 2.465496 1.089587 14 C 2.475396 2.709052 2.667529 3.416927 2.460819 15 H 2.665563 2.434292 2.990920 3.659194 2.622331 16 H 3.402268 3.680448 3.665568 4.214870 2.631962 17 O 2.784599 3.180789 2.395828 3.757952 3.658057 18 H 3.745419 4.112315 3.333503 4.701745 4.343789 11 12 13 14 15 11 H 0.000000 12 H 1.789074 0.000000 13 H 1.784691 1.783936 0.000000 14 C 2.693100 2.670391 3.407654 0.000000 15 H 2.989760 2.360006 3.611350 1.097097 0.000000 16 H 2.395817 2.964718 3.632920 1.095223 1.794478 17 O 3.955411 3.930338 4.452270 1.385182 2.076322 18 H 4.443201 4.622355 5.204337 1.955216 2.611328 16 17 18 16 H 0.000000 17 O 2.087347 0.000000 18 H 2.227610 0.968315 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.387819 0.001423 0.006235 2 6 0 0.385138 0.334934 1.479336 3 1 0 -0.514183 0.904828 1.701851 4 1 0 0.393299 -0.595460 2.048598 5 1 0 1.278579 0.917313 1.703412 6 6 0 0.436416 1.279738 -0.800736 7 1 0 0.483837 1.022485 -1.859363 8 1 0 -0.463978 1.854768 -0.595228 9 1 0 1.326879 1.836436 -0.509147 10 6 0 1.581058 -0.857577 -0.324015 11 1 0 1.543213 -1.768365 0.274807 12 1 0 1.560779 -1.103880 -1.386198 13 1 0 2.486994 -0.298610 -0.091557 14 6 0 -0.878020 -0.769110 -0.351220 15 1 0 -0.796722 -1.000718 -1.420505 16 1 0 -0.851117 -1.694867 0.233384 17 8 0 -1.951026 0.055487 -0.055542 18 1 0 -2.701654 -0.455696 0.280441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698028 2.7265147 2.7199786 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8682747500 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994507 -0.104287 0.008960 0.000385 Ang= -12.02 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393541501 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002420850 -0.001164873 -0.000592884 2 6 0.000326337 -0.000110952 -0.000573582 3 1 -0.000087633 -0.000352054 0.000211068 4 1 -0.000134335 -0.000018779 -0.000075276 5 1 -0.000047917 0.000188656 0.000030262 6 6 -0.000004567 -0.000022467 -0.000381293 7 1 0.000008808 -0.000057511 -0.000007632 8 1 -0.000178890 0.000177478 0.000168052 9 1 0.000169177 -0.000121097 0.000074292 10 6 0.000279694 0.000132654 0.000759347 11 1 -0.000045851 -0.000086662 0.000029670 12 1 -0.000068263 -0.000043070 -0.000022887 13 1 -0.000167114 -0.000106691 -0.000124980 14 6 0.000399580 0.001645172 0.000753312 15 1 0.000033741 0.000096961 0.000576361 16 1 0.000609703 0.000285326 0.000055544 17 8 0.002633196 0.000996930 -0.000533318 18 1 -0.001304814 -0.001439021 -0.000346056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633196 RMS 0.000688912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833769 RMS 0.000498449 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 2 3 5 6 DE= -2.62D-04 DEPred=-3.12D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 2.4000D+00 9.0416D-01 Trust test= 8.38D-01 RLast= 3.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00240 0.00244 0.00330 0.00434 0.00657 Eigenvalues --- 0.04517 0.04729 0.04891 0.05768 0.05848 Eigenvalues --- 0.05857 0.05883 0.05890 0.05906 0.06206 Eigenvalues --- 0.06508 0.10687 0.13394 0.14349 0.14486 Eigenvalues --- 0.15231 0.15793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16215 Eigenvalues --- 0.25213 0.30036 0.31402 0.31426 0.32455 Eigenvalues --- 0.34770 0.34793 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34796 0.34797 0.34797 0.34828 Eigenvalues --- 0.35318 0.38419 0.66117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.21253122D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90646 0.09354 Iteration 1 RMS(Cart)= 0.01095870 RMS(Int)= 0.00025452 Iteration 2 RMS(Cart)= 0.00026696 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85421 -0.00035 0.00060 -0.00312 -0.00252 2.85170 R2 2.85821 -0.00007 0.00023 -0.00093 -0.00071 2.85750 R3 2.84764 -0.00056 0.00039 -0.00308 -0.00269 2.84495 R4 2.88073 0.00283 -0.00092 0.01120 0.01028 2.89101 R5 2.05544 0.00004 -0.00019 0.00072 0.00053 2.05597 R6 2.06124 0.00005 -0.00007 0.00039 0.00033 2.06157 R7 2.05938 -0.00006 -0.00001 -0.00014 -0.00015 2.05922 R8 2.06068 0.00004 -0.00004 0.00028 0.00024 2.06092 R9 2.05590 0.00017 0.00012 -0.00001 0.00011 2.05601 R10 2.05959 -0.00008 -0.00003 -0.00015 -0.00018 2.05942 R11 2.06106 -0.00008 -0.00003 -0.00007 -0.00010 2.06097 R12 2.06085 -0.00002 0.00007 -0.00028 -0.00020 2.06065 R13 2.05902 0.00019 -0.00008 0.00071 0.00064 2.05966 R14 2.07321 -0.00024 -0.00020 0.00053 0.00033 2.07354 R15 2.06967 0.00008 0.00003 0.00039 0.00042 2.07009 R16 2.61762 -0.00070 0.00070 -0.00600 -0.00530 2.61232 R17 1.82985 -0.00185 0.00067 -0.00395 -0.00328 1.82657 A1 1.91113 0.00006 0.00012 0.00021 0.00033 1.91146 A2 1.91880 -0.00011 -0.00026 0.00065 0.00039 1.91920 A3 1.91648 0.00015 0.00056 0.00032 0.00088 1.91736 A4 1.91709 -0.00004 -0.00024 -0.00017 -0.00041 1.91668 A5 1.90580 -0.00010 -0.00010 -0.00064 -0.00074 1.90506 A6 1.89442 0.00003 -0.00007 -0.00040 -0.00047 1.89395 A7 1.89303 -0.00017 0.00105 -0.00489 -0.00384 1.88919 A8 1.89721 0.00011 0.00016 0.00043 0.00059 1.89781 A9 1.89345 0.00022 -0.00062 0.00259 0.00197 1.89543 A10 1.92446 0.00017 -0.00040 0.00360 0.00321 1.92767 A11 1.93456 -0.00016 -0.00006 -0.00116 -0.00122 1.93334 A12 1.92025 -0.00017 -0.00011 -0.00063 -0.00074 1.91951 A13 1.89649 0.00005 0.00022 -0.00046 -0.00023 1.89626 A14 1.89583 -0.00022 0.00011 -0.00189 -0.00178 1.89405 A15 1.89147 0.00029 0.00029 0.00009 0.00038 1.89185 A16 1.92204 0.00011 -0.00015 0.00146 0.00131 1.92335 A17 1.92271 -0.00014 -0.00015 0.00000 -0.00015 1.92256 A18 1.93442 -0.00009 -0.00030 0.00072 0.00042 1.93484 A19 1.90522 0.00002 0.00003 0.00025 0.00028 1.90550 A20 1.90443 0.00006 0.00010 0.00031 0.00041 1.90484 A21 1.89567 0.00016 0.00013 -0.00007 0.00006 1.89572 A22 1.92358 -0.00002 -0.00027 0.00104 0.00078 1.92436 A23 1.91783 -0.00011 0.00004 -0.00097 -0.00093 1.91691 A24 1.91678 -0.00011 -0.00003 -0.00056 -0.00059 1.91618 A25 1.84805 -0.00037 -0.00021 -0.00374 -0.00395 1.84410 A26 1.85635 0.00004 0.00119 -0.00264 -0.00146 1.85489 A27 1.86741 0.00211 0.00011 0.00620 0.00632 1.87372 A28 1.91769 0.00013 0.00004 -0.00132 -0.00128 1.91641 A29 1.97265 -0.00109 -0.00177 0.00047 -0.00128 1.97136 A30 1.99136 -0.00065 0.00073 0.00072 0.00145 1.99281 A31 1.93937 -0.00067 -0.00113 0.00931 0.00819 1.94756 D1 1.09088 -0.00015 -0.00715 -0.00346 -0.01061 1.08028 D2 -3.09963 0.00002 -0.00692 -0.00171 -0.00864 -3.10827 D3 -1.01177 0.00001 -0.00732 -0.00072 -0.00804 -1.01981 D4 -3.08460 -0.00022 -0.00753 -0.00312 -0.01066 -3.09525 D5 -0.99192 -0.00005 -0.00731 -0.00138 -0.00869 -1.00061 D6 1.09593 -0.00006 -0.00771 -0.00038 -0.00809 1.08784 D7 -1.00148 -0.00015 -0.00744 -0.00301 -0.01045 -1.01192 D8 1.09120 0.00002 -0.00721 -0.00126 -0.00848 1.08272 D9 -3.10413 0.00001 -0.00762 -0.00026 -0.00788 -3.11201 D10 3.09702 -0.00004 0.00435 0.00860 0.01295 3.10997 D11 -1.09520 0.00000 0.00437 0.00899 0.01336 -1.08184 D12 1.00777 -0.00007 0.00424 0.00881 0.01305 1.02081 D13 0.98827 0.00008 0.00475 0.00776 0.01251 1.00078 D14 3.07924 0.00011 0.00477 0.00816 0.01292 3.09216 D15 -1.10098 0.00005 0.00464 0.00797 0.01261 -1.08837 D16 -1.08728 0.00012 0.00504 0.00873 0.01377 -1.07350 D17 1.00369 0.00016 0.00506 0.00912 0.01418 1.01787 D18 3.10666 0.00009 0.00493 0.00894 0.01387 3.12053 D19 1.02217 0.00004 0.00039 0.00265 0.00305 1.02522 D20 3.12531 0.00006 0.00015 0.00427 0.00442 3.12973 D21 -1.06872 0.00007 0.00025 0.00372 0.00397 -1.06475 D22 3.12629 0.00003 0.00022 0.00322 0.00345 3.12973 D23 -1.05376 0.00005 -0.00002 0.00483 0.00481 -1.04895 D24 1.03539 0.00005 0.00008 0.00429 0.00437 1.03976 D25 -1.07437 -0.00010 -0.00008 0.00211 0.00203 -1.07234 D26 1.02877 -0.00008 -0.00033 0.00372 0.00340 1.03216 D27 3.11792 -0.00007 -0.00023 0.00318 0.00295 3.12087 D28 -3.11488 0.00001 0.00151 0.02003 0.02154 -3.09334 D29 -1.07513 0.00001 0.00202 0.01552 0.01754 -1.05759 D30 1.05977 0.00040 0.00362 0.01826 0.02188 1.08165 D31 1.07271 -0.00009 0.00109 0.01997 0.02105 1.09376 D32 3.11245 -0.00010 0.00160 0.01545 0.01706 3.12951 D33 -1.03583 0.00029 0.00319 0.01820 0.02139 -1.01444 D34 -1.01688 0.00000 0.00148 0.02078 0.02226 -0.99463 D35 1.02286 -0.00001 0.00199 0.01627 0.01826 1.04112 D36 -3.12542 0.00038 0.00358 0.01901 0.02260 -3.10283 D37 -2.51737 0.00006 -0.00482 0.05155 0.04673 -2.47064 D38 1.73845 -0.00021 -0.00368 0.05199 0.04831 1.78676 D39 -0.46929 0.00113 -0.00283 0.05280 0.04997 -0.41933 Item Value Threshold Converged? Maximum Force 0.002834 0.000015 NO RMS Force 0.000498 0.000010 NO Maximum Displacement 0.049099 0.000060 NO RMS Displacement 0.011031 0.000040 NO Predicted change in Energy=-6.850425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014263 0.014261 -0.004389 2 6 0 -1.110478 0.893598 0.484453 3 1 0 -0.840433 1.277926 1.465803 4 1 0 -1.246380 1.713809 -0.221890 5 1 0 -2.019859 0.295823 0.540351 6 6 0 0.186956 -1.155702 0.937886 7 1 0 0.980419 -1.798147 0.554386 8 1 0 0.455921 -0.771890 1.919760 9 1 0 -0.753385 -1.704909 0.980192 10 6 0 -0.290952 -0.487546 -1.390573 11 1 0 -0.425318 0.364156 -2.058400 12 1 0 0.534835 -1.110838 -1.735046 13 1 0 -1.207294 -1.076506 -1.353495 14 6 0 1.316548 0.815567 -0.053573 15 1 0 2.070312 0.130912 -0.462341 16 1 0 1.144007 1.639136 -0.754973 17 8 0 1.600199 1.221128 1.237175 18 1 0 1.963999 2.116417 1.256783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509054 0.000000 3 H 2.118684 1.087970 0.000000 4 H 2.127202 1.090934 1.789719 0.000000 5 H 2.124541 1.089695 1.792215 1.786048 0.000000 6 C 1.512124 2.467502 2.693840 3.410810 2.671140 7 H 2.128500 3.409140 3.688958 4.230257 3.658767 8 H 2.124958 2.699548 2.467460 3.696375 3.028575 9 H 2.124671 2.669365 3.023359 3.657277 2.408390 10 C 1.505480 2.468786 3.402603 2.669199 2.707629 11 H 2.129464 2.686234 3.664328 2.422493 3.049711 12 H 2.128853 3.413355 4.224096 3.666196 3.698998 13 H 2.121806 2.696059 3.691393 3.011297 2.475924 14 C 1.529854 2.487170 2.678590 2.720986 3.428482 15 H 2.109660 3.405221 3.675026 3.682910 4.214509 16 H 2.116582 2.678564 3.000054 2.450245 3.673201 17 O 2.348021 2.832249 2.451975 3.236451 3.800865 18 H 3.132266 3.397674 2.934552 3.557401 4.438352 6 7 8 9 10 6 C 0.000000 7 H 1.090593 0.000000 8 H 1.087994 1.786770 0.000000 9 H 1.089797 1.787758 1.793247 0.000000 10 C 2.469119 2.667756 3.405433 2.704874 0.000000 11 H 3.415052 3.671281 4.230004 3.690759 1.090617 12 H 2.695848 2.431550 3.671337 3.063486 1.090448 13 H 2.683399 2.991131 3.684192 2.459069 1.089923 14 C 2.478885 2.704459 2.674834 3.421416 2.463681 15 H 2.676386 2.437800 3.015910 3.663933 2.611450 16 H 3.404826 3.681861 3.666157 4.218238 2.643080 17 O 2.781394 3.156953 2.397377 3.763920 3.660748 18 H 3.737157 4.096902 3.325080 4.697149 4.344413 11 12 13 14 15 11 H 0.000000 12 H 1.789430 0.000000 13 H 1.784345 1.783753 0.000000 14 C 2.693919 2.673848 3.411673 0.000000 15 H 2.971528 2.349343 3.604819 1.097271 0.000000 16 H 2.405676 2.982280 3.641642 1.095445 1.793994 17 O 3.962062 3.925196 4.457882 1.382378 2.073145 18 H 4.446312 4.626957 5.202443 1.956640 2.628482 16 17 18 16 H 0.000000 17 O 2.086024 0.000000 18 H 2.224263 0.966580 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.389723 0.001710 0.006879 2 6 0 0.405298 0.390467 1.464915 3 1 0 -0.486993 0.978114 1.670257 4 1 0 0.411173 -0.517510 2.069630 5 1 0 1.305184 0.973330 1.659622 6 6 0 0.428882 1.247890 -0.848704 7 1 0 0.449777 0.950184 -1.897669 8 1 0 -0.462682 1.836536 -0.642939 9 1 0 1.329808 1.808077 -0.599345 10 6 0 1.577196 -0.869383 -0.305492 11 1 0 1.545118 -1.758482 0.325316 12 1 0 1.546188 -1.152031 -1.358215 13 1 0 2.486556 -0.304129 -0.101814 14 6 0 -0.884984 -0.783426 -0.307981 15 1 0 -0.801800 -1.072393 -1.363245 16 1 0 -0.859188 -1.677314 0.324711 17 8 0 -1.956723 0.054131 -0.061312 18 1 0 -2.695771 -0.422687 0.339598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5700348 2.7198540 2.7129748 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7439978428 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.019399 -0.004003 0.000712 Ang= 2.27 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393640979 A.U. after 11 cycles NFock= 11 Conv=0.51D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001169150 -0.000663988 -0.000489441 2 6 0.000780211 0.000074675 -0.000154647 3 1 -0.000359206 0.000099192 0.000104977 4 1 -0.000115611 -0.000015277 0.000137491 5 1 -0.000056357 0.000048034 0.000124199 6 6 0.000159937 0.000214647 -0.000344314 7 1 -0.000029113 -0.000032289 0.000136725 8 1 -0.000021902 -0.000126627 0.000147278 9 1 0.000041868 -0.000089284 0.000098940 10 6 -0.000018285 -0.000004431 0.000326486 11 1 0.000033247 -0.000056760 -0.000091576 12 1 -0.000028194 -0.000021420 -0.000122207 13 1 -0.000009410 -0.000001723 -0.000151887 14 6 -0.000294993 0.001113788 -0.000707447 15 1 -0.000067720 0.000107098 0.000860543 16 1 0.000519615 0.000058607 0.000155653 17 8 0.001556990 -0.000744351 0.000851300 18 1 -0.000921927 0.000040109 -0.000882074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556990 RMS 0.000462106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729961 RMS 0.000293874 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 3 5 6 7 DE= -9.95D-05 DEPred=-6.85D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.4000D+00 3.4961D-01 Trust test= 1.45D+00 RLast= 1.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00244 0.00263 0.00340 0.00533 Eigenvalues --- 0.04520 0.04721 0.04921 0.05780 0.05841 Eigenvalues --- 0.05858 0.05878 0.05893 0.05907 0.06300 Eigenvalues --- 0.06563 0.10598 0.13418 0.14355 0.14483 Eigenvalues --- 0.15411 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16109 0.19969 Eigenvalues --- 0.24123 0.29896 0.31407 0.31532 0.32187 Eigenvalues --- 0.34754 0.34796 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34797 0.34797 0.34804 0.34922 Eigenvalues --- 0.35732 0.38429 0.66048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.75132625D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95047 -0.81667 -0.13380 Iteration 1 RMS(Cart)= 0.02670796 RMS(Int)= 0.00270519 Iteration 2 RMS(Cart)= 0.00280822 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00002108 RMS(Int)= 0.00001788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85170 0.00000 -0.00325 -0.00299 -0.00624 2.84546 R2 2.85750 0.00007 -0.00100 -0.00036 -0.00136 2.85614 R3 2.84495 0.00007 -0.00312 -0.00253 -0.00565 2.83930 R4 2.89101 0.00097 0.01108 0.01602 0.02711 2.91811 R5 2.05597 0.00004 0.00077 0.00083 0.00160 2.05757 R6 2.06157 -0.00009 0.00041 -0.00006 0.00034 2.06191 R7 2.05922 0.00003 -0.00013 0.00002 -0.00011 2.05911 R8 2.06092 -0.00005 0.00029 0.00001 0.00030 2.06122 R9 2.05601 0.00008 -0.00007 0.00029 0.00022 2.05623 R10 2.05942 0.00001 -0.00013 -0.00006 -0.00019 2.05922 R11 2.06097 0.00001 -0.00005 0.00008 0.00003 2.06099 R12 2.06065 0.00003 -0.00030 -0.00005 -0.00035 2.06030 R13 2.05966 0.00000 0.00071 0.00055 0.00126 2.06092 R14 2.07354 -0.00043 0.00059 -0.00104 -0.00045 2.07309 R15 2.07009 -0.00014 0.00036 -0.00008 0.00027 2.07037 R16 2.61232 -0.00011 -0.00604 -0.00992 -0.01596 2.59635 R17 1.82657 -0.00033 -0.00407 -0.00370 -0.00777 1.81880 A1 1.91146 0.00006 0.00015 0.00141 0.00153 1.91299 A2 1.91920 0.00006 0.00075 0.00452 0.00526 1.92446 A3 1.91736 -0.00012 0.00004 -0.00305 -0.00301 1.91435 A4 1.91668 -0.00005 -0.00005 0.00176 0.00170 1.91837 A5 1.90506 -0.00003 -0.00055 -0.00377 -0.00433 1.90074 A6 1.89395 0.00007 -0.00034 -0.00095 -0.00129 1.89267 A7 1.88919 0.00049 -0.00515 0.00098 -0.00416 1.88503 A8 1.89781 0.00016 0.00034 0.00231 0.00264 1.90045 A9 1.89543 0.00002 0.00276 0.00167 0.00443 1.89986 A10 1.92767 -0.00023 0.00362 0.00183 0.00544 1.93311 A11 1.93334 -0.00030 -0.00108 -0.00430 -0.00537 1.92797 A12 1.91951 -0.00011 -0.00054 -0.00231 -0.00286 1.91665 A13 1.89626 0.00013 -0.00054 0.00093 0.00038 1.89664 A14 1.89405 0.00019 -0.00185 0.00033 -0.00152 1.89253 A15 1.89185 0.00014 -0.00006 0.00090 0.00084 1.89269 A16 1.92335 -0.00015 0.00146 -0.00049 0.00097 1.92432 A17 1.92256 -0.00012 0.00008 -0.00107 -0.00099 1.92157 A18 1.93484 -0.00018 0.00083 -0.00051 0.00032 1.93516 A19 1.90550 0.00008 0.00023 0.00141 0.00164 1.90714 A20 1.90484 0.00012 0.00024 0.00202 0.00225 1.90709 A21 1.89572 0.00019 -0.00013 0.00146 0.00133 1.89705 A22 1.92436 -0.00013 0.00112 -0.00075 0.00036 1.92472 A23 1.91691 -0.00012 -0.00094 -0.00229 -0.00323 1.91368 A24 1.91618 -0.00013 -0.00052 -0.00177 -0.00229 1.91389 A25 1.84410 0.00006 -0.00346 -0.00761 -0.01108 1.83302 A26 1.85489 0.00015 -0.00309 -0.00175 -0.00493 1.84997 A27 1.87372 0.00083 0.00584 0.00759 0.01341 1.88714 A28 1.91641 0.00013 -0.00128 0.00130 -0.00004 1.91637 A29 1.97136 -0.00071 0.00131 -0.00718 -0.00582 1.96555 A30 1.99281 -0.00033 0.00033 0.00697 0.00728 2.00009 A31 1.94756 -0.00173 0.00939 0.00271 0.01210 1.95966 D1 1.08028 -0.00009 0.00015 0.00033 0.00047 1.08075 D2 -3.10827 0.00001 0.00169 0.00443 0.00611 -3.10215 D3 -1.01981 -0.00002 0.00283 0.00396 0.00680 -1.01302 D4 -3.09525 -0.00007 0.00065 0.00623 0.00688 -3.08837 D5 -1.00061 0.00003 0.00219 0.01034 0.01253 -0.98808 D6 1.08784 0.00000 0.00334 0.00987 0.01321 1.10106 D7 -1.01192 -0.00002 0.00072 0.00597 0.00668 -1.00524 D8 1.08272 0.00008 0.00226 0.01007 0.01233 1.09505 D9 -3.11201 0.00005 0.00340 0.00960 0.01301 -3.09900 D10 3.10997 0.00009 0.00608 0.01361 0.01969 3.12966 D11 -1.08184 0.00010 0.00645 0.01375 0.02020 -1.06164 D12 1.02081 0.00008 0.00634 0.01384 0.02018 1.04100 D13 1.00078 0.00000 0.00510 0.00604 0.01114 1.01192 D14 3.09216 0.00001 0.00546 0.00618 0.01164 3.10380 D15 -1.08837 -0.00001 0.00535 0.00627 0.01163 -1.07675 D16 -1.07350 -0.00004 0.00588 0.00842 0.01430 -1.05920 D17 1.01787 -0.00003 0.00624 0.00856 0.01481 1.03268 D18 3.12053 -0.00005 0.00613 0.00866 0.01479 3.13531 D19 1.02522 -0.00002 0.00233 0.00781 0.01014 1.03536 D20 3.12973 -0.00006 0.00398 0.00898 0.01296 -3.14050 D21 -1.06475 -0.00003 0.00342 0.00889 0.01230 -1.05245 D22 3.12973 0.00007 0.00295 0.01353 0.01649 -3.13696 D23 -1.04895 0.00003 0.00461 0.01470 0.01931 -1.02964 D24 1.03976 0.00006 0.00404 0.01461 0.01865 1.05841 D25 -1.07234 0.00004 0.00205 0.00942 0.01146 -1.06088 D26 1.03216 0.00000 0.00370 0.01059 0.01428 1.04645 D27 3.12087 0.00003 0.00313 0.01049 0.01362 3.13449 D28 -3.09334 -0.00025 0.01831 -0.01100 0.00728 -3.08606 D29 -1.05759 -0.00002 0.01378 -0.01388 -0.00008 -1.05767 D30 1.08165 0.00012 0.01562 -0.00248 0.01317 1.09481 D31 1.09376 -0.00024 0.01845 -0.00853 0.00989 1.10364 D32 3.12951 0.00000 0.01392 -0.01141 0.00253 3.13204 D33 -1.01444 0.00014 0.01577 -0.00001 0.01577 -0.99867 D34 -0.99463 -0.00021 0.01903 -0.00789 0.01110 -0.98352 D35 1.04112 0.00003 0.01451 -0.01078 0.00375 1.04487 D36 -3.10283 0.00017 0.01635 0.00063 0.01699 -3.08583 D37 -2.47064 0.00033 0.05131 0.13047 0.18173 -2.28891 D38 1.78676 0.00014 0.05118 0.13900 0.19017 1.97692 D39 -0.41933 0.00087 0.05154 0.13746 0.18906 -0.23027 Item Value Threshold Converged? Maximum Force 0.001730 0.000015 NO RMS Force 0.000294 0.000010 NO Maximum Displacement 0.193497 0.000060 NO RMS Displacement 0.026655 0.000040 NO Predicted change in Energy=-1.424456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013288 0.011407 -0.005904 2 6 0 -1.100012 0.897195 0.487281 3 1 0 -0.816501 1.280607 1.466127 4 1 0 -1.241816 1.714225 -0.221862 5 1 0 -2.013556 0.307624 0.559044 6 6 0 0.186558 -1.157563 0.936345 7 1 0 0.987270 -1.794726 0.558696 8 1 0 0.444914 -0.771123 1.920166 9 1 0 -0.749757 -1.713914 0.971281 10 6 0 -0.292947 -0.487631 -1.389618 11 1 0 -0.411162 0.363485 -2.061260 12 1 0 0.521793 -1.127212 -1.729926 13 1 0 -1.220259 -1.060725 -1.357243 14 6 0 1.332165 0.813003 -0.056455 15 1 0 2.070722 0.119183 -0.476731 16 1 0 1.157546 1.637762 -0.756169 17 8 0 1.643512 1.204808 1.223090 18 1 0 1.861605 2.140789 1.275245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.505752 0.000000 3 H 2.113361 1.088818 0.000000 4 H 2.126385 1.091114 1.793941 0.000000 5 H 2.124855 1.089636 1.789535 1.784355 0.000000 6 C 1.511405 2.465552 2.689139 3.410112 2.670137 7 H 2.128269 3.407093 3.678953 4.229755 3.663992 8 H 2.123299 2.687609 2.450901 3.689214 3.010054 9 H 2.124585 2.678586 3.035866 3.663038 2.419451 10 C 1.502493 2.468167 3.399420 2.666866 2.718494 11 H 2.128052 2.693403 3.667134 2.428553 3.071934 12 H 2.127741 3.412401 4.219405 3.668561 3.704880 13 H 2.120666 2.692615 3.690024 2.998316 2.484724 14 C 1.544198 2.493637 2.674636 2.732204 3.439200 15 H 2.113369 3.404141 3.668740 3.685380 4.217780 16 H 2.125383 2.681636 2.993830 2.459322 3.681703 17 O 2.364797 2.857091 2.473151 3.266881 3.823617 18 H 3.097077 3.307354 2.819326 3.471961 4.346298 6 7 8 9 10 6 C 0.000000 7 H 1.090750 0.000000 8 H 1.088112 1.787600 0.000000 9 H 1.089694 1.787183 1.793454 0.000000 10 C 2.467557 2.672710 3.402863 2.699313 0.000000 11 H 3.414160 3.671192 4.227523 3.691414 1.090631 12 H 2.687435 2.428999 3.668226 3.042627 1.090264 13 H 2.692408 3.013763 3.687558 2.463748 1.090592 14 C 2.486201 2.701409 2.683972 3.431611 2.471834 15 H 2.678981 2.430849 3.030019 3.662252 2.605478 16 H 3.408997 3.679652 3.670605 4.225591 2.649997 17 O 2.790293 3.141541 2.413889 3.782867 3.666125 18 H 3.714802 4.094652 3.301843 4.665870 4.318818 11 12 13 14 15 11 H 0.000000 12 H 1.789515 0.000000 13 H 1.782877 1.782712 0.000000 14 C 2.694531 2.687311 3.423123 0.000000 15 H 2.954684 2.350144 3.605279 1.097034 0.000000 16 H 2.405803 2.999578 3.646516 1.095591 1.793895 17 O 3.964400 3.926433 4.471235 1.373931 2.061670 18 H 4.410957 4.637454 5.165033 1.953650 2.683289 16 17 18 16 H 0.000000 17 O 2.083525 0.000000 18 H 2.208026 0.962467 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.395663 0.003667 0.009201 2 6 0 0.413289 0.490513 1.433967 3 1 0 -0.481145 1.089928 1.595876 4 1 0 0.426830 -0.372185 2.101874 5 1 0 1.308377 1.092132 1.589456 6 6 0 0.432897 1.186196 -0.931321 7 1 0 0.431913 0.816359 -1.957457 8 1 0 -0.448823 1.797610 -0.750409 9 1 0 1.344004 1.751848 -0.738042 10 6 0 1.573407 -0.892857 -0.248964 11 1 0 1.533658 -1.744261 0.431483 12 1 0 1.545359 -1.234636 -1.283892 13 1 0 2.488824 -0.326363 -0.074357 14 6 0 -0.896716 -0.800903 -0.249587 15 1 0 -0.803736 -1.164506 -1.280427 16 1 0 -0.870127 -1.646823 0.446136 17 8 0 -1.967034 0.044064 -0.081853 18 1 0 -2.645759 -0.334973 0.485604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5657873 2.7088862 2.7022739 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5475392608 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999390 0.034866 -0.001391 0.001584 Ang= 4.00 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393877158 A.U. after 12 cycles NFock= 12 Conv=0.53D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001648457 0.000483111 -0.000263235 2 6 0.000543348 0.000101360 0.000425912 3 1 -0.000732512 0.000495018 -0.000305222 4 1 0.000095996 0.000117220 0.000382789 5 1 -0.000100814 -0.000215081 0.000080859 6 6 0.000103344 0.000545394 -0.000556065 7 1 -0.000076285 0.000040212 0.000253957 8 1 0.000146845 -0.000377245 0.000152697 9 1 -0.000143060 -0.000088254 0.000192548 10 6 -0.001182041 -0.000409540 -0.000398501 11 1 0.000171324 0.000041732 -0.000140500 12 1 0.000226995 0.000075648 -0.000124436 13 1 0.000262017 0.000095510 -0.000102075 14 6 -0.003058032 -0.001121683 -0.004212119 15 1 -0.000028905 0.000403755 0.001361242 16 1 0.000569004 -0.000148919 0.000551063 17 8 0.002067217 -0.003827316 0.003738206 18 1 -0.000512900 0.003789076 -0.001037121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212119 RMS 0.001270035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513204 RMS 0.000671815 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 5 6 7 8 DE= -2.36D-04 DEPred=-1.42D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 2.4000D+00 1.0077D+00 Trust test= 1.66D+00 RLast= 3.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00244 0.00255 0.00333 0.00528 Eigenvalues --- 0.04604 0.04749 0.04948 0.05771 0.05829 Eigenvalues --- 0.05844 0.05862 0.05900 0.05908 0.06283 Eigenvalues --- 0.06585 0.10687 0.13490 0.14391 0.14497 Eigenvalues --- 0.15157 0.15939 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16058 0.16117 0.19488 Eigenvalues --- 0.24008 0.31160 0.31439 0.31604 0.33369 Eigenvalues --- 0.34755 0.34796 0.34796 0.34796 0.34796 Eigenvalues --- 0.34796 0.34797 0.34800 0.34815 0.34913 Eigenvalues --- 0.36716 0.46335 1.18160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.49705268D-05. DidBck=F Rises=F En-DIIS coefs: 0.83928 0.00000 0.00000 0.16072 Iteration 1 RMS(Cart)= 0.03408811 RMS(Int)= 0.11450411 Iteration 2 RMS(Cart)= 0.03147010 RMS(Int)= 0.07736955 Iteration 3 RMS(Cart)= 0.03217044 RMS(Int)= 0.04029436 Iteration 4 RMS(Cart)= 0.03246142 RMS(Int)= 0.00439740 Iteration 5 RMS(Cart)= 0.00414585 RMS(Int)= 0.00021752 Iteration 6 RMS(Cart)= 0.00005448 RMS(Int)= 0.00020831 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84546 0.00063 0.00244 -0.02731 -0.02487 2.82059 R2 2.85614 -0.00006 0.00072 -0.00903 -0.00831 2.84783 R3 2.83930 0.00088 0.00201 -0.02338 -0.02137 2.81793 R4 2.91811 -0.00131 -0.00759 0.11298 0.10540 3.02351 R5 2.05757 -0.00029 -0.00067 0.00569 0.00502 2.06259 R6 2.06191 -0.00017 -0.00022 0.00178 0.00155 2.06346 R7 2.05911 0.00021 0.00002 0.00058 0.00060 2.05971 R8 2.06122 -0.00017 -0.00016 0.00106 0.00090 2.06212 R9 2.05623 0.00004 0.00015 0.00029 0.00044 2.05667 R10 2.05922 0.00017 0.00001 0.00012 0.00014 2.05936 R11 2.06099 0.00010 -0.00004 0.00064 0.00060 2.06159 R12 2.06030 0.00016 0.00022 -0.00118 -0.00096 2.05934 R13 2.06092 -0.00028 -0.00044 0.00471 0.00427 2.06519 R14 2.07309 -0.00080 -0.00032 -0.00280 -0.00312 2.06997 R15 2.07037 -0.00055 -0.00006 -0.00107 -0.00113 2.06923 R16 2.59635 0.00285 0.00463 -0.05459 -0.04996 2.54639 R17 1.81880 0.00351 0.00293 -0.02513 -0.02221 1.79659 A1 1.91299 0.00003 -0.00010 0.00371 0.00349 1.91648 A2 1.92446 -0.00011 -0.00136 0.01439 0.01299 1.93745 A3 1.91435 -0.00001 0.00130 -0.00765 -0.00635 1.90800 A4 1.91837 0.00003 -0.00062 0.00580 0.00509 1.92347 A5 1.90074 -0.00006 0.00064 -0.01388 -0.01324 1.88750 A6 1.89267 0.00011 0.00016 -0.00284 -0.00265 1.89002 A7 1.88503 0.00126 0.00308 -0.01757 -0.01444 1.87059 A8 1.90045 0.00010 -0.00025 0.00835 0.00806 1.90851 A9 1.89986 -0.00034 -0.00209 0.01987 0.01775 1.91761 A10 1.93311 -0.00069 -0.00207 0.02078 0.01875 1.95186 A11 1.92797 -0.00037 0.00096 -0.02143 -0.02042 1.90755 A12 1.91665 0.00007 0.00038 -0.00954 -0.00926 1.90739 A13 1.89664 0.00015 0.00036 -0.00011 0.00026 1.89690 A14 1.89253 0.00053 0.00072 -0.00549 -0.00477 1.88776 A15 1.89269 0.00008 0.00030 0.00247 0.00278 1.89547 A16 1.92432 -0.00037 -0.00062 0.00337 0.00275 1.92707 A17 1.92157 -0.00009 -0.00008 -0.00256 -0.00263 1.91894 A18 1.93516 -0.00028 -0.00064 0.00220 0.00157 1.93672 A19 1.90714 0.00003 -0.00026 0.00535 0.00508 1.91222 A20 1.90709 -0.00009 -0.00025 0.00438 0.00411 1.91120 A21 1.89705 0.00020 0.00000 0.00655 0.00654 1.90359 A22 1.92472 -0.00013 -0.00064 0.00144 0.00078 1.92549 A23 1.91368 -0.00001 0.00074 -0.01067 -0.00994 1.90374 A24 1.91389 0.00000 0.00041 -0.00687 -0.00647 1.90742 A25 1.83302 0.00047 0.00206 -0.03680 -0.03457 1.79845 A26 1.84997 -0.00002 0.00307 -0.02778 -0.02567 1.82430 A27 1.88714 0.00099 -0.00298 0.06814 0.06512 1.95225 A28 1.91637 0.00023 0.00028 0.00081 0.00042 1.91679 A29 1.96555 -0.00100 -0.00189 -0.02425 -0.02539 1.94016 A30 2.00009 -0.00049 -0.00015 0.01660 0.01626 2.01636 A31 1.95966 -0.00262 -0.00520 0.05188 0.04668 2.00634 D1 1.08075 0.00003 -0.01065 0.01224 0.00156 1.08230 D2 -3.10215 -0.00001 -0.01149 0.03178 0.02023 -3.08192 D3 -1.01302 -0.00007 -0.01239 0.03684 0.02448 -0.98854 D4 -3.08837 0.00002 -0.01234 0.03105 0.01872 -3.06964 D5 -0.98808 -0.00002 -0.01317 0.05058 0.03740 -0.95068 D6 1.10106 -0.00008 -0.01407 0.05565 0.04164 1.14270 D7 -1.00524 0.00008 -0.01218 0.03166 0.01948 -0.98576 D8 1.09505 0.00004 -0.01301 0.05120 0.03815 1.13320 D9 -3.09900 -0.00001 -0.01391 0.05626 0.04240 -3.05660 D10 3.12966 -0.00003 0.00223 0.03020 0.03244 -3.12109 D11 -1.06164 -0.00008 0.00211 0.03101 0.03313 -1.02851 D12 1.04100 -0.00006 0.00194 0.03191 0.03385 1.07484 D13 1.01192 0.00006 0.00436 0.00628 0.01064 1.02256 D14 3.10380 0.00002 0.00424 0.00709 0.01133 3.11514 D15 -1.07675 0.00003 0.00407 0.00798 0.01205 -1.06469 D16 -1.05920 -0.00006 0.00415 0.01465 0.01880 -1.04040 D17 1.03268 -0.00011 0.00403 0.01546 0.01949 1.05217 D18 3.13531 -0.00009 0.00386 0.01635 0.02021 -3.12766 D19 1.03536 0.00009 -0.00144 0.02262 0.02116 1.05653 D20 -3.14050 -0.00010 -0.00254 0.03037 0.02782 -3.11267 D21 -1.05245 -0.00003 -0.00219 0.02852 0.02631 -1.02614 D22 -3.13696 0.00008 -0.00282 0.04027 0.03747 -3.09950 D23 -1.02964 -0.00011 -0.00391 0.04802 0.04413 -0.98551 D24 1.05841 -0.00004 -0.00357 0.04616 0.04262 1.10103 D25 -1.06088 0.00010 -0.00231 0.02512 0.02280 -1.03809 D26 1.04645 -0.00009 -0.00341 0.03286 0.02946 1.07590 D27 3.13449 -0.00002 -0.00306 0.03101 0.02795 -3.12075 D28 -3.08606 -0.00035 -0.00203 0.02798 0.02556 -3.06050 D29 -1.05767 0.00010 0.00067 0.00004 0.00101 -1.05666 D30 1.09481 0.00006 0.00058 0.04173 0.04246 1.13727 D31 1.10364 -0.00035 -0.00310 0.03652 0.03300 1.13665 D32 3.13204 0.00011 -0.00040 0.00857 0.00845 3.14048 D33 -0.99867 0.00006 -0.00049 0.05027 0.04990 -0.94877 D34 -0.98352 -0.00043 -0.00282 0.03921 0.03597 -0.94755 D35 1.04487 0.00003 -0.00012 0.01126 0.01141 1.05628 D36 -3.08583 -0.00001 -0.00021 0.05295 0.05287 -3.03297 D37 -2.28891 0.00072 -0.04500 0.84998 0.80428 -1.48463 D38 1.97692 0.00010 -0.04466 0.86638 0.82176 2.79868 D39 -0.23027 0.00108 -0.04329 0.87232 0.82970 0.59943 Item Value Threshold Converged? Maximum Force 0.003513 0.000015 NO RMS Force 0.000672 0.000010 NO Maximum Displacement 0.784585 0.000060 NO RMS Displacement 0.109909 0.000040 NO Predicted change in Energy=-4.836781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013805 0.013166 -0.016036 2 6 0 -1.064717 0.916390 0.482767 3 1 0 -0.737346 1.306926 1.447977 4 1 0 -1.232145 1.715034 -0.242811 5 1 0 -1.987754 0.352433 0.616752 6 6 0 0.195705 -1.139842 0.937143 7 1 0 1.001100 -1.776058 0.566544 8 1 0 0.451014 -0.734915 1.914559 9 1 0 -0.734857 -1.705336 0.980300 10 6 0 -0.302406 -0.493174 -1.382511 11 1 0 -0.389583 0.347412 -2.072425 12 1 0 0.484793 -1.171743 -1.710267 13 1 0 -1.253318 -1.030958 -1.352791 14 6 0 1.391804 0.823092 -0.087081 15 1 0 2.080023 0.100861 -0.539405 16 1 0 1.194846 1.639020 -0.790271 17 8 0 1.815978 1.199580 1.135241 18 1 0 1.446421 2.015307 1.454423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.492591 0.000000 3 H 2.093174 1.091477 0.000000 4 H 2.121361 1.091937 1.808353 0.000000 5 H 2.126443 1.089953 1.779189 1.779459 0.000000 6 C 1.507006 2.454223 2.667998 3.403140 2.664025 7 H 2.124964 3.394686 3.647452 4.222577 3.669638 8 H 2.116123 2.659751 2.408114 3.672808 2.968875 9 H 2.122835 2.688828 3.048352 3.666364 2.436458 10 C 1.491182 2.459116 3.382484 2.653208 2.748182 11 H 2.122069 2.703432 3.665356 2.434705 3.128234 12 H 2.120438 3.401570 4.196658 3.665349 3.721776 13 H 2.117241 2.682724 3.684594 2.961921 2.516399 14 C 1.599972 2.523475 2.669041 2.775774 3.484009 15 H 2.133275 3.405777 3.652650 3.696482 4.236366 16 H 2.153532 2.692293 2.975468 2.489131 3.709981 17 O 2.445577 2.967208 2.574644 3.384637 3.931268 18 H 2.867614 2.908186 2.295797 3.185197 3.906456 6 7 8 9 10 6 C 0.000000 7 H 1.091226 0.000000 8 H 1.088344 1.789893 0.000000 9 H 1.089767 1.785985 1.794672 0.000000 10 C 2.459083 2.672777 3.390687 2.690581 0.000000 11 H 3.407636 3.661595 4.215931 3.694877 1.090947 12 H 2.663338 2.411564 3.651209 3.001903 1.089754 13 H 2.712069 3.053100 3.697021 2.483324 1.092853 14 C 2.516506 2.708405 2.705372 3.472023 2.506202 15 H 2.696330 2.431054 3.061721 3.673609 2.596089 16 H 3.421157 3.679842 3.674910 4.247751 2.671846 17 O 2.852617 3.137175 2.492536 3.869019 3.700277 18 H 3.433196 3.919322 2.960791 4.338888 4.171219 11 12 13 14 15 11 H 0.000000 12 H 1.789839 0.000000 13 H 1.778711 1.780067 0.000000 14 C 2.709466 2.727045 3.469322 0.000000 15 H 2.917172 2.352700 3.613001 1.095382 0.000000 16 H 2.413003 3.041539 3.665885 1.094992 1.792318 17 O 3.984948 3.936007 4.537200 1.347493 2.020234 18 H 4.311779 4.593178 4.944570 1.949511 2.835826 16 17 18 16 H 0.000000 17 O 2.070389 0.000000 18 H 2.289877 0.950715 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.416783 0.014257 0.004100 2 6 0 0.470277 1.332778 0.701572 3 1 0 -0.425690 1.885983 0.414294 4 1 0 0.518519 1.169805 1.780200 5 1 0 1.353191 1.885802 0.381220 6 6 0 0.434474 0.224800 -1.488020 7 1 0 0.373664 -0.747811 -1.979045 8 1 0 -0.423866 0.838726 -1.754176 9 1 0 1.366871 0.720013 -1.758191 10 6 0 1.556814 -0.854615 0.415216 11 1 0 1.509404 -1.035136 1.490078 12 1 0 1.510509 -1.797434 -0.129312 13 1 0 2.495563 -0.347241 0.179313 14 6 0 -0.946198 -0.731659 0.385941 15 1 0 -0.840269 -1.705960 -0.103321 16 1 0 -0.896775 -0.854615 1.472884 17 8 0 -2.026036 -0.070567 -0.075195 18 1 0 -2.342516 0.624780 0.490661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599581 2.6612912 2.6436377 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6927093752 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.71D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.928583 0.370891 -0.008240 0.010241 Ang= 43.57 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.392056834 A.U. after 15 cycles NFock= 15 Conv=0.23D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.011016738 0.000895272 0.001936002 2 6 -0.000390642 0.001536958 0.001870720 3 1 -0.003435802 0.002156383 -0.000991374 4 1 0.000934678 0.000800481 0.001684015 5 1 0.000012095 -0.001014224 -0.000023993 6 6 -0.000156547 0.000865847 -0.001088843 7 1 -0.000170016 0.000250818 0.001014801 8 1 0.000778266 -0.001576640 0.000361532 9 1 -0.000368638 -0.000166940 0.000601827 10 6 -0.004164483 -0.001340690 -0.003962761 11 1 0.000738265 0.000198609 -0.000231684 12 1 0.000762561 0.000164071 -0.000371249 13 1 0.001090145 0.000429938 0.000204832 14 6 -0.013269037 -0.004825655 -0.013844300 15 1 0.001453763 0.002711445 0.004536018 16 1 -0.001042568 0.000796726 0.000310745 17 8 0.012270406 -0.018755221 0.007701754 18 1 -0.006059182 0.016872823 0.000291959 ------------------------------------------------------------------- Cartesian Forces: Max 0.018755221 RMS 0.005279643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016931768 RMS 0.002742300 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 DE= 1.82D-03 DEPred=-4.84D-04 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.44D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67358. Iteration 1 RMS(Cart)= 0.03285123 RMS(Int)= 0.06704012 Iteration 2 RMS(Cart)= 0.03268481 RMS(Int)= 0.02998044 Iteration 3 RMS(Cart)= 0.02619944 RMS(Int)= 0.00206993 Iteration 4 RMS(Cart)= 0.00203619 RMS(Int)= 0.00004715 Iteration 5 RMS(Cart)= 0.00000900 RMS(Int)= 0.00004679 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82059 0.00503 0.01675 0.00000 0.01675 2.83734 R2 2.84783 0.00105 0.00560 0.00000 0.00560 2.85343 R3 2.81793 0.00452 0.01440 0.00000 0.01440 2.83232 R4 3.02351 -0.00730 -0.07099 0.00000 -0.07099 2.95251 R5 2.06259 -0.00114 -0.00338 0.00000 -0.00338 2.05921 R6 2.06346 -0.00068 -0.00105 0.00000 -0.00105 2.06241 R7 2.05971 0.00051 -0.00040 0.00000 -0.00040 2.05931 R8 2.06212 -0.00062 -0.00061 0.00000 -0.00061 2.06151 R9 2.05667 -0.00008 -0.00030 0.00000 -0.00030 2.05638 R10 2.05936 0.00043 -0.00009 0.00000 -0.00009 2.05927 R11 2.06159 0.00024 -0.00040 0.00000 -0.00040 2.06119 R12 2.05934 0.00056 0.00065 0.00000 0.00065 2.05999 R13 2.06519 -0.00116 -0.00288 0.00000 -0.00288 2.06232 R14 2.06997 -0.00275 0.00210 0.00000 0.00210 2.07207 R15 2.06923 0.00058 0.00076 0.00000 0.00076 2.07000 R16 2.54639 0.00868 0.03365 0.00000 0.03365 2.58005 R17 1.79659 0.01693 0.01496 0.00000 0.01496 1.81155 A1 1.91648 -0.00006 -0.00235 0.00000 -0.00232 1.91416 A2 1.93745 -0.00070 -0.00875 0.00000 -0.00874 1.92870 A3 1.90800 0.00067 0.00428 0.00000 0.00428 1.91227 A4 1.92347 0.00050 -0.00343 0.00000 -0.00341 1.92006 A5 1.88750 0.00020 0.00892 0.00000 0.00892 1.89641 A6 1.89002 -0.00058 0.00178 0.00000 0.00177 1.89180 A7 1.87059 0.00590 0.00973 0.00000 0.00972 1.88030 A8 1.90851 0.00016 -0.00543 0.00000 -0.00542 1.90309 A9 1.91761 -0.00211 -0.01196 0.00000 -0.01195 1.90566 A10 1.95186 -0.00312 -0.01263 0.00000 -0.01263 1.93922 A11 1.90755 -0.00151 0.01375 0.00000 0.01374 1.92129 A12 1.90739 0.00070 0.00624 0.00000 0.00626 1.91365 A13 1.89690 0.00052 -0.00017 0.00000 -0.00017 1.89673 A14 1.88776 0.00216 0.00321 0.00000 0.00321 1.89097 A15 1.89547 0.00015 -0.00187 0.00000 -0.00187 1.89360 A16 1.92707 -0.00154 -0.00185 0.00000 -0.00185 1.92522 A17 1.91894 -0.00023 0.00177 0.00000 0.00177 1.92071 A18 1.93672 -0.00095 -0.00106 0.00000 -0.00106 1.93567 A19 1.91222 -0.00015 -0.00342 0.00000 -0.00342 1.90880 A20 1.91120 -0.00017 -0.00277 0.00000 -0.00276 1.90843 A21 1.90359 -0.00007 -0.00440 0.00000 -0.00440 1.89919 A22 1.92549 -0.00030 -0.00052 0.00000 -0.00052 1.92498 A23 1.90374 0.00042 0.00669 0.00000 0.00669 1.91044 A24 1.90742 0.00026 0.00436 0.00000 0.00436 1.91178 A25 1.79845 0.00192 0.02329 0.00000 0.02326 1.82171 A26 1.82430 -0.00028 0.01729 0.00000 0.01750 1.84181 A27 1.95225 0.00199 -0.04386 0.00000 -0.04386 1.90839 A28 1.91679 0.00096 -0.00028 0.00000 -0.00013 1.91666 A29 1.94016 -0.00378 0.01710 0.00000 0.01693 1.95709 A30 2.01636 -0.00030 -0.01096 0.00000 -0.01092 2.00544 A31 2.00634 -0.00807 -0.03144 0.00000 -0.03144 1.97490 D1 1.08230 0.00013 -0.00105 0.00000 -0.00104 1.08126 D2 -3.08192 0.00000 -0.01363 0.00000 -0.01361 -3.09554 D3 -0.98854 -0.00033 -0.01649 0.00000 -0.01649 -1.00503 D4 -3.06964 0.00025 -0.01261 0.00000 -0.01261 -3.08226 D5 -0.95068 0.00012 -0.02519 0.00000 -0.02519 -0.97587 D6 1.14270 -0.00021 -0.02805 0.00000 -0.02806 1.11463 D7 -0.98576 -0.00047 -0.01312 0.00000 -0.01312 -0.99888 D8 1.13320 -0.00060 -0.02570 0.00000 -0.02569 1.10751 D9 -3.05660 -0.00093 -0.02856 0.00000 -0.02857 -3.08517 D10 -3.12109 -0.00050 -0.02185 0.00000 -0.02185 3.14025 D11 -1.02851 -0.00081 -0.02231 0.00000 -0.02231 -1.05083 D12 1.07484 -0.00060 -0.02280 0.00000 -0.02280 1.05204 D13 1.02256 0.00009 -0.00717 0.00000 -0.00717 1.01540 D14 3.11514 -0.00022 -0.00763 0.00000 -0.00763 3.10750 D15 -1.06469 -0.00001 -0.00812 0.00000 -0.00812 -1.07281 D16 -1.04040 0.00039 -0.01266 0.00000 -0.01266 -1.05307 D17 1.05217 0.00008 -0.01313 0.00000 -0.01313 1.03904 D18 -3.12766 0.00029 -0.01361 0.00000 -0.01361 -3.14127 D19 1.05653 0.00037 -0.01425 0.00000 -0.01425 1.04228 D20 -3.11267 -0.00019 -0.01874 0.00000 -0.01874 -3.13141 D21 -1.02614 -0.00001 -0.01772 0.00000 -0.01772 -1.04386 D22 -3.09950 0.00017 -0.02524 0.00000 -0.02524 -3.12474 D23 -0.98551 -0.00040 -0.02972 0.00000 -0.02973 -1.01524 D24 1.10103 -0.00022 -0.02871 0.00000 -0.02871 1.07231 D25 -1.03809 0.00034 -0.01535 0.00000 -0.01535 -1.05344 D26 1.07590 -0.00022 -0.01984 0.00000 -0.01984 1.05606 D27 -3.12075 -0.00004 -0.01882 0.00000 -0.01882 -3.13957 D28 -3.06050 -0.00119 -0.01722 0.00000 -0.01713 -3.07763 D29 -1.05666 0.00051 -0.00068 0.00000 -0.00074 -1.05741 D30 1.13727 0.00116 -0.02860 0.00000 -0.02863 1.10864 D31 1.13665 -0.00162 -0.02223 0.00000 -0.02214 1.11451 D32 3.14048 0.00008 -0.00569 0.00000 -0.00575 3.13473 D33 -0.94877 0.00073 -0.03361 0.00000 -0.03364 -0.98241 D34 -0.94755 -0.00200 -0.02423 0.00000 -0.02413 -0.97169 D35 1.05628 -0.00029 -0.00769 0.00000 -0.00775 1.04853 D36 -3.03297 0.00035 -0.03561 0.00000 -0.03564 -3.06861 D37 -1.48463 -0.00198 -0.54175 0.00000 -0.54160 -2.02622 D38 2.79868 -0.00323 -0.55352 0.00000 -0.55353 2.24515 D39 0.59943 -0.00103 -0.55887 0.00000 -0.55902 0.04041 Item Value Threshold Converged? Maximum Force 0.016932 0.000015 NO RMS Force 0.002742 0.000010 NO Maximum Displacement 0.501140 0.000060 NO RMS Displacement 0.076019 0.000040 NO Predicted change in Energy=-1.305653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014249 0.009259 -0.008223 2 6 0 -1.085821 0.901796 0.489364 3 1 0 -0.786885 1.284818 1.464734 4 1 0 -1.234559 1.714767 -0.223428 5 1 0 -2.003934 0.321879 0.580451 6 6 0 0.188372 -1.157048 0.934865 7 1 0 0.989251 -1.794608 0.557790 8 1 0 0.446825 -0.767339 1.917453 9 1 0 -0.747156 -1.714663 0.971467 10 6 0 -0.296686 -0.488351 -1.387393 11 1 0 -0.403307 0.361304 -2.062981 12 1 0 0.507847 -1.141584 -1.725514 13 1 0 -1.232941 -1.048254 -1.356807 14 6 0 1.353922 0.811307 -0.063910 15 1 0 2.074769 0.107556 -0.496824 16 1 0 1.173610 1.635195 -0.762900 17 8 0 1.704195 1.194833 1.198731 18 1 0 1.711613 2.146330 1.315233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.501456 0.000000 3 H 2.106767 1.089686 0.000000 4 H 2.124756 1.091383 1.798654 0.000000 5 H 2.125402 1.089739 1.786174 1.782777 0.000000 6 C 1.509969 2.461885 2.682275 3.407887 2.668154 7 H 2.127190 3.403116 3.668797 4.227451 3.665950 8 H 2.120957 2.678517 2.436871 3.683920 2.996697 9 H 2.124014 2.681972 3.040029 3.664195 2.424849 10 C 1.498801 2.465250 3.393973 2.662357 2.728292 11 H 2.126104 2.696743 3.666713 2.430390 3.090517 12 H 2.125362 3.408939 4.212059 3.667557 3.710558 13 H 2.119551 2.689366 3.688263 2.986442 2.494928 14 C 1.562403 2.503327 2.672830 2.746255 3.453974 15 H 2.119938 3.404807 3.663703 3.689108 4.224012 16 H 2.134788 2.685343 2.988086 2.469137 3.691365 17 O 2.391284 2.893659 2.506857 3.305925 3.859344 18 H 3.033092 3.171208 2.647082 3.351664 4.204023 6 7 8 9 10 6 C 0.000000 7 H 1.090905 0.000000 8 H 1.088187 1.788349 0.000000 9 H 1.089718 1.786792 1.793851 0.000000 10 C 2.464816 2.672766 3.398919 2.696476 0.000000 11 H 3.412119 3.668189 4.223791 3.692661 1.090734 12 H 2.679537 2.423153 3.662648 3.029382 1.090097 13 H 2.698838 3.026692 3.690705 2.470009 1.091330 14 C 2.496093 2.703755 2.690864 3.444859 2.482986 15 H 2.684669 2.430800 3.040457 3.666008 2.602310 16 H 3.413169 3.679913 3.672149 4.233074 2.657293 17 O 2.810461 3.139858 2.438782 3.811290 3.677590 18 H 3.657492 4.077563 3.232928 4.590314 4.275393 11 12 13 14 15 11 H 0.000000 12 H 1.789624 0.000000 13 H 1.781525 1.781853 0.000000 14 C 2.699377 2.700102 3.438228 0.000000 15 H 2.942464 2.350590 3.607827 1.096494 0.000000 16 H 2.408251 3.013364 3.653096 1.095395 1.793478 17 O 3.971788 3.929542 4.493215 1.365301 2.048024 18 H 4.367096 4.637409 5.100545 1.952502 2.751732 16 17 18 16 H 0.000000 17 O 2.079288 0.000000 18 H 2.206659 0.958631 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.402690 0.010495 0.006141 2 6 0 0.427287 1.215587 0.901417 3 1 0 -0.467573 1.801679 0.693726 4 1 0 0.448609 0.885956 1.941613 5 1 0 1.318579 1.804161 0.685290 6 6 0 0.438485 0.449415 -1.438184 7 1 0 0.421412 -0.437400 -2.073276 8 1 0 -0.435940 1.068107 -1.629895 9 1 0 1.356858 1.011473 -1.606014 10 6 0 1.568247 -0.885091 0.299069 11 1 0 1.522669 -1.209423 1.339469 12 1 0 1.537667 -1.747195 -0.367380 13 1 0 2.491339 -0.327364 0.132208 14 6 0 -0.912685 -0.796353 0.250864 15 1 0 -0.811917 -1.681654 -0.388189 16 1 0 -0.882548 -1.093691 1.304701 17 8 0 -1.985945 -0.028578 -0.099396 18 1 0 -2.558433 0.179162 0.640925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624796 2.6914438 2.6838741 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2251468261 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954698 0.297557 -0.001627 0.002958 Ang= 34.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996904 -0.077990 0.004488 -0.008903 Ang= -9.02 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394103665 A.U. after 13 cycles NFock= 13 Conv=0.17D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004292104 0.000895814 0.000100319 2 6 0.000402865 0.000418411 0.000997422 3 1 -0.001364358 0.000984633 -0.000538403 4 1 0.000290449 0.000314583 0.000736852 5 1 -0.000064128 -0.000428434 0.000034253 6 6 0.000062852 0.000744888 -0.000744035 7 1 -0.000109572 0.000073568 0.000465297 8 1 0.000340339 -0.000660969 0.000204467 9 1 -0.000214113 -0.000116650 0.000306709 10 6 -0.002174647 -0.000735201 -0.001411356 11 1 0.000334467 0.000087684 -0.000189098 12 1 0.000412064 0.000108103 -0.000227822 13 1 0.000559536 0.000186941 -0.000042027 14 6 -0.006271549 -0.001983228 -0.006953564 15 1 0.000138187 0.000911545 0.002590545 16 1 0.000499846 -0.000215572 0.000584929 17 8 0.004326981 -0.008277893 0.005258135 18 1 -0.001461321 0.007691777 -0.001172621 ------------------------------------------------------------------- Cartesian Forces: Max 0.008277893 RMS 0.002404018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007480268 RMS 0.001257592 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00245 0.00256 0.00340 0.00528 Eigenvalues --- 0.04565 0.04789 0.04977 0.05748 0.05805 Eigenvalues --- 0.05826 0.05852 0.05907 0.05907 0.06437 Eigenvalues --- 0.06617 0.10638 0.13606 0.14388 0.14482 Eigenvalues --- 0.15087 0.15946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16016 0.16060 0.16164 0.18920 Eigenvalues --- 0.24024 0.31134 0.31443 0.31715 0.33325 Eigenvalues --- 0.34755 0.34796 0.34796 0.34796 0.34796 Eigenvalues --- 0.34797 0.34798 0.34809 0.34829 0.34948 Eigenvalues --- 0.36694 0.44898 1.02097 RFO step: Lambda=-2.98079007D-04 EMin= 1.09300436D-03 Quartic linear search produced a step of 0.06461. Iteration 1 RMS(Cart)= 0.01767004 RMS(Int)= 0.00099770 Iteration 2 RMS(Cart)= 0.00105630 RMS(Int)= 0.00001996 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00001980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83734 0.00171 -0.00052 -0.00057 -0.00109 2.83625 R2 2.85343 0.00012 -0.00018 -0.00078 -0.00095 2.85248 R3 2.83232 0.00202 -0.00045 -0.00024 -0.00069 2.83163 R4 2.95251 -0.00335 0.00222 0.01160 0.01382 2.96634 R5 2.05921 -0.00051 0.00011 0.00017 0.00027 2.05948 R6 2.06241 -0.00029 0.00003 -0.00007 -0.00004 2.06238 R7 2.05931 0.00028 0.00001 0.00026 0.00027 2.05958 R8 2.06151 -0.00028 0.00002 -0.00017 -0.00015 2.06136 R9 2.05638 0.00003 0.00001 0.00028 0.00028 2.05666 R10 2.05927 0.00025 0.00000 0.00017 0.00017 2.05944 R11 2.06119 0.00015 0.00001 0.00014 0.00015 2.06134 R12 2.05999 0.00031 -0.00002 0.00025 0.00023 2.06021 R13 2.06232 -0.00058 0.00009 0.00000 0.00009 2.06240 R14 2.07207 -0.00152 -0.00007 -0.00298 -0.00304 2.06903 R15 2.07000 -0.00062 -0.00002 -0.00029 -0.00032 2.06968 R16 2.58005 0.00435 -0.00105 -0.00164 -0.00269 2.57735 R17 1.81155 0.00748 -0.00047 0.00255 0.00208 1.81363 A1 1.91416 0.00001 0.00008 0.00090 0.00097 1.91513 A2 1.92870 -0.00020 0.00027 -0.00030 -0.00003 1.92867 A3 1.91227 0.00005 -0.00013 0.00016 0.00002 1.91230 A4 1.92006 0.00014 0.00011 0.00087 0.00098 1.92104 A5 1.89641 -0.00003 -0.00028 -0.00080 -0.00108 1.89533 A6 1.89180 0.00003 -0.00006 -0.00086 -0.00092 1.89088 A7 1.88030 0.00242 -0.00031 0.00514 0.00483 1.88513 A8 1.90309 0.00015 0.00017 0.00174 0.00190 1.90499 A9 1.90566 -0.00081 0.00037 0.00027 0.00064 1.90630 A10 1.93922 -0.00135 0.00039 -0.00083 -0.00045 1.93878 A11 1.92129 -0.00061 -0.00043 -0.00491 -0.00534 1.91595 A12 1.91365 0.00023 -0.00019 -0.00122 -0.00141 1.91224 A13 1.89673 0.00029 0.00001 0.00106 0.00106 1.89779 A14 1.89097 0.00091 -0.00010 0.00111 0.00101 1.89198 A15 1.89360 0.00010 0.00006 0.00161 0.00167 1.89527 A16 1.92522 -0.00068 0.00006 -0.00162 -0.00157 1.92365 A17 1.92071 -0.00014 -0.00006 -0.00081 -0.00087 1.91984 A18 1.93567 -0.00044 0.00003 -0.00121 -0.00118 1.93449 A19 1.90880 0.00000 0.00011 0.00037 0.00047 1.90927 A20 1.90843 -0.00011 0.00009 0.00031 0.00040 1.90883 A21 1.89919 0.00017 0.00014 0.00171 0.00185 1.90103 A22 1.92498 -0.00021 0.00002 -0.00148 -0.00146 1.92351 A23 1.91044 0.00010 -0.00021 -0.00037 -0.00058 1.90985 A24 1.91178 0.00005 -0.00014 -0.00048 -0.00062 1.91116 A25 1.82171 0.00090 -0.00073 -0.00111 -0.00178 1.81994 A26 1.84181 -0.00013 -0.00053 0.00170 0.00111 1.84292 A27 1.90839 0.00137 0.00137 0.01476 0.01612 1.92451 A28 1.91666 0.00045 0.00002 0.00338 0.00338 1.92004 A29 1.95709 -0.00188 -0.00055 -0.01874 -0.01926 1.93783 A30 2.00544 -0.00044 0.00035 0.00138 0.00162 2.00706 A31 1.97490 -0.00441 0.00098 -0.01081 -0.00983 1.96507 D1 1.08126 0.00005 0.00003 -0.02088 -0.02085 1.06041 D2 -3.09554 -0.00006 0.00043 -0.01785 -0.01742 -3.11295 D3 -1.00503 -0.00017 0.00052 -0.01813 -0.01761 -1.02265 D4 -3.08226 0.00010 0.00039 -0.01940 -0.01901 -3.10126 D5 -0.97587 0.00000 0.00079 -0.01636 -0.01557 -0.99144 D6 1.11463 -0.00012 0.00088 -0.01664 -0.01577 1.09887 D7 -0.99888 0.00005 0.00041 -0.02055 -0.02014 -1.01902 D8 1.10751 -0.00006 0.00081 -0.01751 -0.01670 1.09081 D9 -3.08517 -0.00017 0.00089 -0.01779 -0.01690 -3.10207 D10 3.14025 -0.00008 0.00068 -0.00206 -0.00138 3.13887 D11 -1.05083 -0.00020 0.00070 -0.00276 -0.00206 -1.05289 D12 1.05204 -0.00014 0.00071 -0.00263 -0.00192 1.05013 D13 1.01540 0.00007 0.00022 -0.00283 -0.00261 1.01279 D14 3.10750 -0.00005 0.00024 -0.00353 -0.00329 3.10421 D15 -1.07281 0.00001 0.00025 -0.00340 -0.00315 -1.07596 D16 -1.05307 -0.00003 0.00040 -0.00182 -0.00142 -1.05449 D17 1.03904 -0.00015 0.00041 -0.00252 -0.00211 1.03693 D18 -3.14127 -0.00009 0.00043 -0.00239 -0.00196 3.13995 D19 1.04228 0.00015 0.00045 0.00133 0.00178 1.04405 D20 -3.13141 -0.00017 0.00059 -0.00007 0.00052 -3.13089 D21 -1.04386 -0.00007 0.00056 0.00055 0.00110 -1.04276 D22 -3.12474 0.00012 0.00079 0.00283 0.00362 -3.12111 D23 -1.01524 -0.00020 0.00093 0.00143 0.00236 -1.01287 D24 1.07231 -0.00010 0.00090 0.00205 0.00295 1.07526 D25 -1.05344 0.00019 0.00048 0.00186 0.00234 -1.05110 D26 1.05606 -0.00014 0.00062 0.00046 0.00108 1.05714 D27 -3.13957 -0.00003 0.00059 0.00107 0.00166 -3.13791 D28 -3.07763 -0.00071 0.00054 -0.01911 -0.01857 -3.09620 D29 -1.05741 0.00013 0.00002 -0.01509 -0.01509 -1.07250 D30 1.10864 0.00031 0.00089 -0.00392 -0.00301 1.10563 D31 1.11451 -0.00073 0.00070 -0.01982 -0.01912 1.09540 D32 3.13473 0.00011 0.00017 -0.01580 -0.01564 3.11909 D33 -0.98241 0.00029 0.00105 -0.00463 -0.00355 -0.98596 D34 -0.97169 -0.00091 0.00076 -0.01991 -0.01915 -0.99084 D35 1.04853 -0.00007 0.00024 -0.01589 -0.01568 1.03286 D36 -3.06861 0.00011 0.00111 -0.00472 -0.00359 -3.07219 D37 -2.02622 0.00060 0.01697 0.09544 0.11234 -1.91388 D38 2.24515 -0.00026 0.01733 0.09858 0.11598 2.36113 D39 0.04041 0.00113 0.01749 0.10911 0.12660 0.16702 Item Value Threshold Converged? Maximum Force 0.007480 0.000015 NO RMS Force 0.001258 0.000010 NO Maximum Displacement 0.119310 0.000060 NO RMS Displacement 0.017472 0.000040 NO Predicted change in Energy=-1.630207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014628 0.007958 -0.007640 2 6 0 -1.081498 0.902860 0.492654 3 1 0 -0.792888 1.271253 1.476891 4 1 0 -1.219793 1.726560 -0.209817 5 1 0 -2.005431 0.329921 0.569711 6 6 0 0.189762 -1.158618 0.934121 7 1 0 0.987039 -1.798914 0.554289 8 1 0 0.454398 -0.770812 1.915984 9 1 0 -0.746584 -1.714630 0.976382 10 6 0 -0.300183 -0.487121 -1.386443 11 1 0 -0.403820 0.363235 -2.061745 12 1 0 0.501431 -1.142918 -1.726917 13 1 0 -1.238507 -1.043700 -1.356961 14 6 0 1.362517 0.810278 -0.066715 15 1 0 2.082549 0.098171 -0.482921 16 1 0 1.188758 1.625829 -0.776790 17 8 0 1.732506 1.205175 1.185212 18 1 0 1.648477 2.152669 1.312816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.500878 0.000000 3 H 2.109936 1.089831 0.000000 4 H 2.125621 1.091363 1.798482 0.000000 5 H 2.125472 1.089884 1.783071 1.781991 0.000000 6 C 1.509465 2.461846 2.676653 3.408767 2.677203 7 H 2.127471 3.403267 3.666778 4.228821 3.672472 8 H 2.121370 2.680675 2.432808 3.682229 3.012444 9 H 2.124865 2.682799 3.027895 3.670529 2.435214 10 C 1.498435 2.464449 3.396074 2.670302 2.720656 11 H 2.126187 2.697295 3.673938 2.440103 3.080719 12 H 2.125419 3.408426 4.215195 3.673977 3.705146 13 H 2.120613 2.689763 3.686231 2.998438 2.487382 14 C 1.569717 2.508919 2.690908 2.743788 3.461047 15 H 2.123753 3.407413 3.672209 3.692112 4.227685 16 H 2.141887 2.699673 3.021874 2.476433 3.700714 17 O 2.409840 2.913700 2.543041 3.306662 3.888069 18 H 3.002141 3.112467 2.600784 3.275202 4.150380 6 7 8 9 10 6 C 0.000000 7 H 1.090827 0.000000 8 H 1.088338 1.787432 0.000000 9 H 1.089807 1.786257 1.793321 0.000000 10 C 2.464949 2.672861 3.399397 2.699814 0.000000 11 H 3.412271 3.667835 4.224327 3.696651 1.090816 12 H 2.679274 2.422818 3.662159 3.031867 1.090219 13 H 2.702261 3.029237 3.694937 2.477220 1.091377 14 C 2.500715 2.708231 2.693626 3.451307 2.487870 15 H 2.677717 2.423815 3.026674 3.663305 2.614637 16 H 3.417360 3.679854 3.678886 4.240026 2.655782 17 O 2.833835 3.158851 2.464166 3.835982 3.689051 18 H 3.638114 4.077728 3.215024 4.561305 4.248736 11 12 13 14 15 11 H 0.000000 12 H 1.788879 0.000000 13 H 1.781261 1.781599 0.000000 14 C 2.701840 2.704203 3.444894 0.000000 15 H 2.957191 2.363845 3.619009 1.094884 0.000000 16 H 2.404487 3.006845 3.654395 1.095227 1.794146 17 O 3.976868 3.938221 4.510765 1.363875 2.032402 18 H 4.336088 4.627805 5.067460 1.945993 2.762978 16 17 18 16 H 0.000000 17 O 2.078957 0.000000 18 H 2.203486 0.959733 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.406159 0.011889 0.003152 2 6 0 0.434807 1.379839 0.620022 3 1 0 -0.443181 1.924369 0.273099 4 1 0 0.432233 1.282473 1.707030 5 1 0 1.339457 1.897937 0.302167 6 6 0 0.450071 0.130201 -1.501029 7 1 0 0.431346 -0.871713 -1.931983 8 1 0 -0.420682 0.696051 -1.826730 9 1 0 1.371220 0.639931 -1.782701 10 6 0 1.563333 -0.807083 0.488474 11 1 0 1.509334 -0.902976 1.573724 12 1 0 1.530663 -1.791598 0.021312 13 1 0 2.492405 -0.304347 0.214273 14 6 0 -0.921750 -0.720146 0.409101 15 1 0 -0.831051 -1.713685 -0.041926 16 1 0 -0.891850 -0.800092 1.500997 17 8 0 -2.000998 -0.052505 -0.090533 18 1 0 -2.513796 0.383604 0.593524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5556123 2.6758795 2.6678244 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8392098588 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994181 0.107678 0.001431 0.002754 Ang= 12.37 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394329696 A.U. after 12 cycles NFock= 12 Conv=0.68D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005217877 0.001774699 0.000747436 2 6 -0.000001607 0.000305109 0.001127058 3 1 -0.000890798 0.000968744 -0.000592963 4 1 0.000373737 0.000266676 0.000598245 5 1 -0.000037986 -0.000501945 -0.000071826 6 6 0.000023037 0.000759694 -0.000576296 7 1 -0.000087747 0.000093984 0.000324613 8 1 0.000371400 -0.000490872 0.000155041 9 1 -0.000265997 -0.000021655 0.000252347 10 6 -0.001933574 -0.000651431 -0.001736389 11 1 0.000286877 0.000118607 -0.000111920 12 1 0.000421534 0.000159280 -0.000113547 13 1 0.000555724 0.000195439 0.000130698 14 6 -0.005260770 -0.003372666 -0.006604914 15 1 -0.000123385 0.000450490 0.001406134 16 1 -0.000075472 -0.000315451 0.000594259 17 8 0.003185530 -0.006420327 0.004686063 18 1 -0.001758378 0.006681625 -0.000214040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006681625 RMS 0.002156316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006721619 RMS 0.001151498 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.26D-04 DEPred=-1.63D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.2000D+00 6.5678D-01 Trust test= 1.39D+00 RLast= 2.19D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00239 0.00245 0.00340 0.00524 Eigenvalues --- 0.04539 0.04764 0.04978 0.05704 0.05771 Eigenvalues --- 0.05811 0.05834 0.05885 0.05894 0.06194 Eigenvalues --- 0.06538 0.10233 0.13441 0.14059 0.14448 Eigenvalues --- 0.14676 0.15917 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16027 0.16184 0.16450 Eigenvalues --- 0.24755 0.31121 0.31317 0.31492 0.33809 Eigenvalues --- 0.34630 0.34779 0.34796 0.34796 0.34796 Eigenvalues --- 0.34797 0.34797 0.34808 0.34825 0.34837 Eigenvalues --- 0.35721 0.43071 0.70241 RFO step: Lambda=-3.57278409D-04 EMin= 1.49085173D-03 Quartic linear search produced a step of 0.53011. Iteration 1 RMS(Cart)= 0.01897281 RMS(Int)= 0.00027445 Iteration 2 RMS(Cart)= 0.00027975 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83625 0.00138 -0.00058 0.00584 0.00526 2.84151 R2 2.85248 -0.00016 -0.00050 -0.00006 -0.00057 2.85191 R3 2.83163 0.00188 -0.00037 0.00643 0.00607 2.83770 R4 2.96634 -0.00498 0.00733 -0.02128 -0.01395 2.95238 R5 2.05948 -0.00044 0.00015 -0.00143 -0.00129 2.05819 R6 2.06238 -0.00023 -0.00002 -0.00055 -0.00057 2.06180 R7 2.05958 0.00029 0.00015 0.00046 0.00061 2.06019 R8 2.06136 -0.00023 -0.00008 -0.00051 -0.00059 2.06078 R9 2.05666 0.00005 0.00015 0.00061 0.00076 2.05742 R10 2.05944 0.00025 0.00009 0.00035 0.00044 2.05987 R11 2.06134 0.00013 0.00008 0.00001 0.00009 2.06144 R12 2.06021 0.00025 0.00012 0.00063 0.00076 2.06097 R13 2.06240 -0.00057 0.00005 -0.00152 -0.00148 2.06093 R14 2.06903 -0.00091 -0.00161 -0.00217 -0.00379 2.06524 R15 2.06968 -0.00061 -0.00017 -0.00078 -0.00095 2.06873 R16 2.57735 0.00457 -0.00143 0.01482 0.01340 2.59075 R17 1.81363 0.00672 0.00110 0.00957 0.01068 1.82431 A1 1.91513 -0.00004 0.00052 -0.00047 0.00005 1.91518 A2 1.92867 -0.00016 -0.00002 -0.00417 -0.00419 1.92448 A3 1.91230 0.00004 0.00001 0.00208 0.00209 1.91439 A4 1.92104 0.00022 0.00052 0.00100 0.00152 1.92255 A5 1.89533 -0.00006 -0.00057 0.00161 0.00104 1.89637 A6 1.89088 0.00000 -0.00049 0.00008 -0.00041 1.89047 A7 1.88513 0.00186 0.00256 0.01041 0.01296 1.89809 A8 1.90499 -0.00001 0.00101 -0.00131 -0.00031 1.90467 A9 1.90630 -0.00081 0.00034 -0.00536 -0.00502 1.90128 A10 1.93878 -0.00110 -0.00024 -0.00756 -0.00781 1.93097 A11 1.91595 -0.00026 -0.00283 0.00188 -0.00094 1.91501 A12 1.91224 0.00034 -0.00075 0.00199 0.00123 1.91347 A13 1.89779 0.00016 0.00056 0.00094 0.00150 1.89929 A14 1.89198 0.00070 0.00054 0.00223 0.00276 1.89475 A15 1.89527 -0.00001 0.00088 0.00138 0.00226 1.89753 A16 1.92365 -0.00052 -0.00083 -0.00279 -0.00362 1.92003 A17 1.91984 -0.00002 -0.00046 0.00026 -0.00020 1.91964 A18 1.93449 -0.00028 -0.00062 -0.00187 -0.00250 1.93199 A19 1.90927 -0.00004 0.00025 -0.00111 -0.00086 1.90841 A20 1.90883 -0.00021 0.00021 -0.00197 -0.00177 1.90706 A21 1.90103 -0.00005 0.00098 -0.00041 0.00057 1.90160 A22 1.92351 -0.00010 -0.00078 -0.00199 -0.00277 1.92074 A23 1.90985 0.00021 -0.00031 0.00333 0.00302 1.91288 A24 1.91116 0.00019 -0.00033 0.00216 0.00183 1.91300 A25 1.81994 0.00087 -0.00094 0.00888 0.00795 1.82789 A26 1.84292 -0.00012 0.00059 0.00414 0.00468 1.84759 A27 1.92451 -0.00072 0.00855 -0.00720 0.00135 1.92586 A28 1.92004 0.00030 0.00179 0.00590 0.00759 1.92763 A29 1.93783 -0.00043 -0.01021 -0.00589 -0.01609 1.92174 A30 2.00706 0.00019 0.00086 -0.00414 -0.00335 2.00371 A31 1.96507 -0.00259 -0.00521 -0.01995 -0.02516 1.93992 D1 1.06041 0.00010 -0.01105 -0.01784 -0.02890 1.03150 D2 -3.11295 -0.00013 -0.00923 -0.02153 -0.03076 3.13947 D3 -1.02265 -0.00021 -0.00934 -0.02311 -0.03245 -1.05510 D4 -3.10126 0.00024 -0.01007 -0.01962 -0.02970 -3.13096 D5 -0.99144 0.00002 -0.00825 -0.02330 -0.03155 -1.02299 D6 1.09887 -0.00006 -0.00836 -0.02489 -0.03324 1.06563 D7 -1.01902 0.00017 -0.01068 -0.02079 -0.03148 -1.05050 D8 1.09081 -0.00005 -0.00885 -0.02448 -0.03333 1.05747 D9 -3.10207 -0.00013 -0.00896 -0.02607 -0.03502 -3.13710 D10 3.13887 -0.00006 -0.00073 -0.01717 -0.01790 3.12097 D11 -1.05289 -0.00018 -0.00109 -0.01869 -0.01978 -1.07267 D12 1.05013 -0.00012 -0.00102 -0.01884 -0.01985 1.03028 D13 1.01279 0.00002 -0.00138 -0.01231 -0.01369 0.99910 D14 3.10421 -0.00010 -0.00175 -0.01383 -0.01557 3.08864 D15 -1.07596 -0.00004 -0.00167 -0.01397 -0.01564 -1.09160 D16 -1.05449 -0.00007 -0.00075 -0.01394 -0.01470 -1.06919 D17 1.03693 -0.00020 -0.00112 -0.01547 -0.01658 1.02035 D18 3.13995 -0.00013 -0.00104 -0.01561 -0.01665 3.12330 D19 1.04405 0.00010 0.00094 -0.01561 -0.01466 1.02939 D20 -3.13089 -0.00018 0.00027 -0.01996 -0.01969 3.13261 D21 -1.04276 -0.00010 0.00058 -0.01875 -0.01817 -1.06092 D22 -3.12111 0.00009 0.00192 -0.01827 -0.01635 -3.13746 D23 -1.01287 -0.00018 0.00125 -0.02263 -0.02137 -1.03424 D24 1.07526 -0.00011 0.00156 -0.02142 -0.01985 1.05541 D25 -1.05110 0.00014 0.00124 -0.01570 -0.01446 -1.06556 D26 1.05714 -0.00013 0.00057 -0.02005 -0.01948 1.03766 D27 -3.13791 -0.00005 0.00088 -0.01884 -0.01796 3.12731 D28 -3.09620 -0.00045 -0.00984 -0.01660 -0.02647 -3.12266 D29 -1.07250 0.00022 -0.00800 -0.00442 -0.01242 -1.08492 D30 1.10563 -0.00007 -0.00159 -0.01111 -0.01268 1.09295 D31 1.09540 -0.00039 -0.01013 -0.01824 -0.02839 1.06700 D32 3.11909 0.00028 -0.00829 -0.00605 -0.01434 3.10475 D33 -0.98596 -0.00001 -0.00188 -0.01274 -0.01461 -1.00057 D34 -0.99084 -0.00062 -0.01015 -0.02040 -0.03057 -1.02141 D35 1.03286 0.00005 -0.00831 -0.00822 -0.01652 1.01634 D36 -3.07219 -0.00024 -0.00190 -0.01490 -0.01679 -3.08898 D37 -1.91388 0.00073 0.05955 -0.06291 -0.00339 -1.91728 D38 2.36113 0.00035 0.06148 -0.06600 -0.00446 2.35667 D39 0.16702 0.00016 0.06711 -0.06571 0.00138 0.16840 Item Value Threshold Converged? Maximum Force 0.006722 0.000015 NO RMS Force 0.001151 0.000010 NO Maximum Displacement 0.060944 0.000060 NO RMS Displacement 0.018985 0.000040 NO Predicted change in Energy=-2.137158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.017879 0.006684 -0.005552 2 6 0 -1.080211 0.902987 0.496282 3 1 0 -0.817991 1.253208 1.493694 4 1 0 -1.196041 1.744375 -0.188597 5 1 0 -2.009449 0.334407 0.538492 6 6 0 0.191772 -1.161257 0.934263 7 1 0 0.976076 -1.811740 0.545721 8 1 0 0.475857 -0.778966 1.913297 9 1 0 -0.750091 -1.706889 0.992247 10 6 0 -0.302754 -0.484767 -1.387800 11 1 0 -0.421430 0.369000 -2.056368 12 1 0 0.507324 -1.124965 -1.739042 13 1 0 -1.231709 -1.055138 -1.354355 14 6 0 1.360613 0.803053 -0.066775 15 1 0 2.090026 0.088440 -0.456225 16 1 0 1.196174 1.611921 -0.785878 17 8 0 1.728069 1.215004 1.188142 18 1 0 1.639247 2.171839 1.280565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503661 0.000000 3 H 2.121377 1.089149 0.000000 4 H 2.127599 1.091059 1.792839 0.000000 5 H 2.124487 1.090206 1.782184 1.782779 0.000000 6 C 1.509164 2.463913 2.676234 3.410211 2.690543 7 H 2.128077 3.405951 3.675764 4.231226 3.676868 8 H 2.123434 2.694112 2.445371 3.685166 3.050644 9 H 2.126432 2.677016 3.003038 3.674845 2.441058 10 C 1.501645 2.465779 3.404268 2.684236 2.700825 11 H 2.128406 2.689825 3.679950 2.445455 3.042417 12 H 2.127245 3.410209 4.226435 3.679462 3.694736 13 H 2.123253 2.698529 3.689310 3.032744 2.473577 14 C 1.562334 2.506919 2.717355 2.727162 3.455908 15 H 2.122165 3.408982 3.689909 3.689442 4.225595 16 H 2.138709 2.707111 3.063002 2.469207 3.696217 17 O 2.410330 2.909030 2.564613 3.275067 3.894424 18 H 2.995134 3.101699 2.631981 3.221805 4.152086 6 7 8 9 10 6 C 0.000000 7 H 1.090517 0.000000 8 H 1.088741 1.785247 0.000000 9 H 1.090038 1.786066 1.792295 0.000000 10 C 2.468637 2.671098 3.404413 2.712621 0.000000 11 H 3.414905 3.671446 4.228615 3.702889 1.090865 12 H 2.692109 2.431364 3.668826 3.062624 1.090619 13 H 2.697283 3.009494 3.697242 2.482595 1.090595 14 C 2.495351 2.712962 2.684448 3.446216 2.484025 15 H 2.664313 2.419806 2.995424 3.658898 2.630930 16 H 3.414414 3.680089 3.677056 4.238417 2.646734 17 O 2.840999 3.184239 2.463696 3.836288 3.694447 18 H 3.650292 4.104716 3.234358 4.564711 4.236638 11 12 13 14 15 11 H 0.000000 12 H 1.787515 0.000000 13 H 1.782566 1.782441 0.000000 14 C 2.706023 2.691065 3.439603 0.000000 15 H 2.991083 2.371268 3.626062 1.092880 0.000000 16 H 2.403257 2.978856 3.651163 1.094723 1.796841 17 O 3.982827 3.941329 4.514213 1.370964 2.025858 18 H 4.316450 4.611745 5.059503 1.940757 2.749581 16 17 18 16 H 0.000000 17 O 2.082596 0.000000 18 H 2.186323 0.965383 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.404003 0.010787 -0.001223 2 6 0 0.426965 1.490320 0.266084 3 1 0 -0.430264 1.948295 -0.225508 4 1 0 0.388310 1.659695 1.343223 5 1 0 1.349307 1.908482 -0.137619 6 6 0 0.454011 -0.239073 -1.488719 7 1 0 0.457923 -1.315281 -1.664757 8 1 0 -0.426477 0.209912 -1.945348 9 1 0 1.364898 0.207085 -1.887982 10 6 0 1.565981 -0.658029 0.675113 11 1 0 1.514607 -0.472706 1.748892 12 1 0 1.528413 -1.730119 0.478485 13 1 0 2.493390 -0.245145 0.276566 14 6 0 -0.915056 -0.605929 0.565021 15 1 0 -0.838526 -1.674042 0.346703 16 1 0 -0.886112 -0.433472 1.645687 17 8 0 -2.003841 -0.071130 -0.073789 18 1 0 -2.504171 0.507085 0.515535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5494671 2.6735577 2.6672274 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6887035120 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992510 0.122155 0.000831 -0.001289 Ang= 14.03 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394559417 A.U. after 11 cycles NFock= 11 Conv=0.75D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003349489 0.002136241 0.000698620 2 6 -0.000543664 -0.000201700 0.000429813 3 1 0.000417149 0.000190029 -0.000228333 4 1 0.000155680 0.000045244 -0.000030459 5 1 0.000046297 -0.000159380 -0.000087108 6 6 -0.000085458 0.000177539 0.000110539 7 1 -0.000020635 0.000010404 -0.000101934 8 1 0.000149915 -0.000014585 -0.000154713 9 1 -0.000179073 0.000129759 -0.000003009 10 6 -0.000570838 -0.000267612 -0.000924377 11 1 0.000047152 0.000109921 0.000065143 12 1 0.000144466 0.000089815 0.000115621 13 1 0.000197699 0.000068906 0.000192598 14 6 -0.002288803 -0.002885759 -0.001834891 15 1 -0.000229209 -0.000440380 -0.000602391 16 1 0.000042737 -0.000444943 0.000312121 17 8 0.000108592 0.000361654 0.000974982 18 1 -0.000741496 0.001094848 0.001067778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349489 RMS 0.000865907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847606 RMS 0.000596730 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -2.30D-04 DEPred=-2.14D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.2000D+00 4.2831D-01 Trust test= 1.07D+00 RLast= 1.43D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00242 0.00253 0.00347 0.00519 Eigenvalues --- 0.04528 0.04775 0.04956 0.05722 0.05736 Eigenvalues --- 0.05806 0.05831 0.05851 0.05874 0.06161 Eigenvalues --- 0.06764 0.10471 0.13673 0.14378 0.14463 Eigenvalues --- 0.15204 0.15802 0.15990 0.16000 0.16000 Eigenvalues --- 0.16006 0.16015 0.16029 0.16165 0.17845 Eigenvalues --- 0.24614 0.30084 0.31333 0.31458 0.34168 Eigenvalues --- 0.34657 0.34782 0.34796 0.34796 0.34797 Eigenvalues --- 0.34797 0.34803 0.34816 0.34831 0.34901 Eigenvalues --- 0.37263 0.42846 0.65031 RFO step: Lambda=-2.65061567D-04 EMin= 1.17688276D-03 Quartic linear search produced a step of 0.10726. Iteration 1 RMS(Cart)= 0.03269303 RMS(Int)= 0.00272771 Iteration 2 RMS(Cart)= 0.00271058 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84151 -0.00010 0.00056 -0.00159 -0.00103 2.84048 R2 2.85191 -0.00034 -0.00006 -0.00239 -0.00245 2.84946 R3 2.83770 0.00055 0.00065 0.00084 0.00149 2.83919 R4 2.95238 -0.00385 -0.00150 0.00482 0.00333 2.95571 R5 2.05819 -0.00005 -0.00014 0.00014 0.00000 2.05820 R6 2.06180 0.00004 -0.00006 0.00024 0.00017 2.06198 R7 2.06019 0.00004 0.00007 0.00023 0.00030 2.06049 R8 2.06078 0.00001 -0.00006 0.00000 -0.00006 2.06072 R9 2.05742 -0.00011 0.00008 0.00036 0.00044 2.05787 R10 2.05987 0.00009 0.00005 0.00024 0.00029 2.06016 R11 2.06144 0.00004 0.00001 0.00009 0.00010 2.06154 R12 2.06097 0.00002 0.00008 0.00030 0.00039 2.06136 R13 2.06093 -0.00020 -0.00016 -0.00038 -0.00054 2.06039 R14 2.06524 0.00035 -0.00041 -0.00221 -0.00262 2.06263 R15 2.06873 -0.00054 -0.00010 -0.00144 -0.00155 2.06718 R16 2.59075 0.00214 0.00144 -0.00138 0.00006 2.59080 R17 1.82431 0.00126 0.00115 0.00195 0.00309 1.82740 A1 1.91518 -0.00005 0.00001 0.00004 0.00005 1.91523 A2 1.92448 0.00004 -0.00045 -0.00016 -0.00061 1.92387 A3 1.91439 -0.00014 0.00022 -0.00003 0.00020 1.91458 A4 1.92255 0.00001 0.00016 0.00200 0.00216 1.92472 A5 1.89637 0.00003 0.00011 -0.00150 -0.00139 1.89498 A6 1.89047 0.00010 -0.00004 -0.00039 -0.00043 1.89004 A7 1.89809 -0.00035 0.00139 0.00198 0.00337 1.90146 A8 1.90467 -0.00013 -0.00003 0.00069 0.00065 1.90533 A9 1.90128 -0.00011 -0.00054 0.00043 -0.00011 1.90116 A10 1.93097 0.00005 -0.00084 -0.00119 -0.00203 1.92893 A11 1.91501 0.00036 -0.00010 -0.00174 -0.00184 1.91317 A12 1.91347 0.00018 0.00013 -0.00010 0.00003 1.91350 A13 1.89929 -0.00009 0.00016 0.00058 0.00074 1.90003 A14 1.89475 0.00000 0.00030 -0.00051 -0.00022 1.89453 A15 1.89753 -0.00020 0.00024 0.00151 0.00175 1.89928 A16 1.92003 0.00003 -0.00039 -0.00112 -0.00151 1.91852 A17 1.91964 0.00014 -0.00002 -0.00020 -0.00023 1.91941 A18 1.93199 0.00012 -0.00027 -0.00021 -0.00048 1.93151 A19 1.90841 -0.00010 -0.00009 -0.00012 -0.00022 1.90819 A20 1.90706 -0.00022 -0.00019 -0.00102 -0.00121 1.90585 A21 1.90160 -0.00020 0.00006 0.00040 0.00046 1.90206 A22 1.92074 0.00013 -0.00030 -0.00064 -0.00094 1.91980 A23 1.91288 0.00019 0.00032 0.00109 0.00142 1.91429 A24 1.91300 0.00019 0.00020 0.00030 0.00050 1.91350 A25 1.82789 0.00024 0.00085 -0.00355 -0.00267 1.82522 A26 1.84759 0.00012 0.00050 -0.00337 -0.00290 1.84469 A27 1.92586 -0.00175 0.00014 0.01073 0.01088 1.93673 A28 1.92763 -0.00015 0.00081 0.00367 0.00447 1.93210 A29 1.92174 0.00111 -0.00173 -0.01082 -0.01252 1.90921 A30 2.00371 0.00035 -0.00036 0.00329 0.00291 2.00662 A31 1.93992 0.00128 -0.00270 0.00515 0.00245 1.94236 D1 1.03150 0.00017 -0.00310 -0.01606 -0.01916 1.01234 D2 3.13947 -0.00006 -0.00330 -0.01591 -0.01921 3.12027 D3 -1.05510 0.00001 -0.00348 -0.01537 -0.01885 -1.07395 D4 -3.13096 0.00017 -0.00319 -0.01364 -0.01683 3.13539 D5 -1.02299 -0.00006 -0.00338 -0.01349 -0.01687 -1.03986 D6 1.06563 0.00001 -0.00357 -0.01295 -0.01652 1.04911 D7 -1.05050 0.00024 -0.00338 -0.01424 -0.01761 -1.06811 D8 1.05747 0.00001 -0.00358 -0.01408 -0.01766 1.03982 D9 -3.13710 0.00008 -0.00376 -0.01354 -0.01730 3.12879 D10 3.12097 -0.00001 -0.00192 -0.02132 -0.02324 3.09774 D11 -1.07267 -0.00003 -0.00212 -0.02263 -0.02475 -1.09743 D12 1.03028 -0.00001 -0.00213 -0.02230 -0.02443 1.00585 D13 0.99910 -0.00003 -0.00147 -0.02244 -0.02391 0.97519 D14 3.08864 -0.00005 -0.00167 -0.02375 -0.02542 3.06321 D15 -1.09160 -0.00003 -0.00168 -0.02342 -0.02510 -1.11670 D16 -1.06919 -0.00018 -0.00158 -0.02224 -0.02381 -1.09300 D17 1.02035 -0.00020 -0.00178 -0.02355 -0.02533 0.99502 D18 3.12330 -0.00018 -0.00179 -0.02321 -0.02500 3.09830 D19 1.02939 -0.00002 -0.00157 -0.01464 -0.01622 1.01317 D20 3.13261 -0.00006 -0.00211 -0.01613 -0.01824 3.11436 D21 -1.06092 -0.00007 -0.00195 -0.01614 -0.01809 -1.07901 D22 -3.13746 -0.00004 -0.00175 -0.01338 -0.01514 3.13059 D23 -1.03424 -0.00009 -0.00229 -0.01487 -0.01717 -1.05141 D24 1.05541 -0.00010 -0.00213 -0.01488 -0.01701 1.03840 D25 -1.06556 0.00006 -0.00155 -0.01428 -0.01583 -1.08139 D26 1.03766 0.00002 -0.00209 -0.01577 -0.01786 1.01980 D27 3.12731 0.00001 -0.00193 -0.01577 -0.01770 3.10961 D28 -3.12266 0.00005 -0.00284 -0.02016 -0.02300 3.13752 D29 -1.08492 0.00004 -0.00133 -0.01910 -0.02043 -1.10535 D30 1.09295 -0.00051 -0.00136 -0.01078 -0.01214 1.08081 D31 1.06700 0.00017 -0.00305 -0.01929 -0.02234 1.04467 D32 3.10475 0.00016 -0.00154 -0.01823 -0.01977 3.08499 D33 -1.00057 -0.00039 -0.00157 -0.00991 -0.01147 -1.01204 D34 -1.02141 0.00009 -0.00328 -0.02061 -0.02389 -1.04530 D35 1.01634 0.00007 -0.00177 -0.01955 -0.02132 0.99502 D36 -3.08898 -0.00048 -0.00180 -0.01123 -0.01303 -3.10201 D37 -1.91728 0.00079 -0.00036 0.18841 0.18801 -1.72926 D38 2.35667 0.00087 -0.00048 0.19280 0.19234 2.54901 D39 0.16840 -0.00011 0.00015 0.19424 0.19440 0.36280 Item Value Threshold Converged? Maximum Force 0.003848 0.000015 NO RMS Force 0.000597 0.000010 NO Maximum Displacement 0.235808 0.000060 NO RMS Displacement 0.032355 0.000040 NO Predicted change in Energy=-1.515351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.023712 0.006961 -0.006980 2 6 0 -1.067237 0.909342 0.497903 3 1 0 -0.810945 1.246857 1.501220 4 1 0 -1.169527 1.760272 -0.177423 5 1 0 -2.003059 0.350547 0.527557 6 6 0 0.196393 -1.158731 0.933771 7 1 0 0.958855 -1.826527 0.531459 8 1 0 0.511615 -0.777272 1.903819 9 1 0 -0.753865 -1.686381 1.018104 10 6 0 -0.305319 -0.483205 -1.388568 11 1 0 -0.437831 0.371778 -2.053060 12 1 0 0.509008 -1.113128 -1.749074 13 1 0 -1.227426 -1.063637 -1.348669 14 6 0 1.372091 0.796715 -0.074464 15 1 0 2.098130 0.069710 -0.442828 16 1 0 1.213245 1.591099 -0.809549 17 8 0 1.751059 1.227659 1.170644 18 1 0 1.514463 2.155136 1.308247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503119 0.000000 3 H 2.123361 1.089150 0.000000 4 H 2.127668 1.091151 1.791653 0.000000 5 H 2.124048 1.090364 1.781159 1.783002 0.000000 6 C 1.507869 2.462451 2.669004 3.408969 2.698244 7 H 2.127460 3.404578 3.676726 4.230562 3.675949 8 H 2.122316 2.704448 2.451193 3.687403 3.080529 9 H 2.126695 2.665819 2.973306 3.671714 2.439303 10 C 1.502435 2.465457 3.405826 2.692011 2.692397 11 H 2.128980 2.681891 3.679386 2.445671 3.018273 12 H 2.127205 3.409375 4.228027 3.680217 3.692679 13 H 2.124065 2.707052 3.692384 3.057717 2.474216 14 C 1.564095 2.508108 2.729662 2.720085 3.457330 15 H 2.120640 3.407272 3.691574 3.688634 4.223774 16 H 2.137428 2.715661 3.091197 2.470992 3.697490 17 O 2.420874 2.914909 2.583314 3.260488 3.908489 18 H 2.926913 2.978898 2.503943 3.093046 4.029762 6 7 8 9 10 6 C 0.000000 7 H 1.090484 0.000000 8 H 1.088976 1.784469 0.000000 9 H 1.090192 1.786022 1.792320 0.000000 10 C 2.470083 2.662547 3.404948 2.727801 0.000000 11 H 3.415532 3.669198 4.228316 3.710518 1.090919 12 H 2.701382 2.431487 3.668301 3.095277 1.090823 13 H 2.691809 2.982735 3.699317 2.492726 1.090309 14 C 2.494508 2.723840 2.670479 3.446616 2.485713 15 H 2.649660 2.417209 2.956546 3.654047 2.641345 16 H 3.410970 3.680106 3.669309 4.236946 2.635154 17 O 2.857962 3.219347 2.468505 3.845717 3.702068 18 H 3.585980 4.094598 3.155856 4.470654 4.188707 11 12 13 14 15 11 H 0.000000 12 H 1.787137 0.000000 13 H 1.783268 1.782688 0.000000 14 C 2.715000 2.682672 3.441219 0.000000 15 H 3.019137 2.372908 3.628270 1.091495 0.000000 16 H 2.399815 2.948135 3.646251 1.093904 1.797812 17 O 3.989490 3.942933 4.524195 1.370993 2.016085 18 H 4.276705 4.586905 4.993762 1.943571 2.784948 16 17 18 16 H 0.000000 17 O 2.083865 0.000000 18 H 2.212223 0.967019 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.404551 0.010599 -0.003256 2 6 0 0.418815 1.499670 0.201270 3 1 0 -0.428532 1.937023 -0.325012 4 1 0 0.358393 1.715198 1.269216 5 1 0 1.348049 1.903193 -0.201953 6 6 0 0.457384 -0.301365 -1.477554 7 1 0 0.491588 -1.383484 -1.607950 8 1 0 -0.437898 0.101104 -1.949101 9 1 0 1.353026 0.153298 -1.901376 10 6 0 1.568710 -0.622247 0.704944 11 1 0 1.521539 -0.377776 1.767071 12 1 0 1.526498 -1.703726 0.568869 13 1 0 2.495236 -0.235387 0.279899 14 6 0 -0.913950 -0.589882 0.586125 15 1 0 -0.839326 -1.661139 0.390669 16 1 0 -0.875895 -0.389318 1.660812 17 8 0 -2.013803 -0.085169 -0.058243 18 1 0 -2.419870 0.631115 0.448878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468517 2.6706867 2.6622410 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6288417319 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.021661 0.000015 -0.001218 Ang= 2.49 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394618158 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002728130 0.001634123 0.000511100 2 6 -0.000698927 -0.000160573 0.000023906 3 1 0.000355386 -0.000125208 0.000023648 4 1 0.000033725 -0.000023843 -0.000191296 5 1 0.000072462 0.000032336 -0.000002792 6 6 -0.000240298 -0.000327781 0.000434555 7 1 -0.000018943 -0.000001838 -0.000167620 8 1 0.000039961 0.000031079 -0.000234373 9 1 -0.000080944 0.000117967 -0.000079952 10 6 -0.000149403 -0.000091363 -0.000582357 11 1 -0.000002068 0.000059773 0.000111102 12 1 0.000003187 0.000049214 0.000163886 13 1 0.000009685 0.000012143 0.000155477 14 6 -0.002005605 -0.002274425 0.000198854 15 1 0.000501247 0.000033284 -0.000658515 16 1 0.000049048 0.000213656 0.000010495 17 8 -0.001196891 0.000560685 0.000081664 18 1 0.000600247 0.000260771 0.000202217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728130 RMS 0.000669086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370646 RMS 0.000320726 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.87D-05 DEPred=-1.52D-04 R= 3.88D-01 Trust test= 3.88D-01 RLast= 3.53D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00243 0.00339 0.00377 0.00509 Eigenvalues --- 0.04355 0.04759 0.04955 0.05630 0.05715 Eigenvalues --- 0.05803 0.05817 0.05829 0.05872 0.05957 Eigenvalues --- 0.06795 0.09645 0.13664 0.14141 0.14464 Eigenvalues --- 0.14712 0.15657 0.15990 0.16000 0.16000 Eigenvalues --- 0.16007 0.16014 0.16029 0.16148 0.17238 Eigenvalues --- 0.23911 0.28252 0.31363 0.31458 0.33764 Eigenvalues --- 0.34731 0.34783 0.34796 0.34796 0.34797 Eigenvalues --- 0.34797 0.34803 0.34822 0.34840 0.34916 Eigenvalues --- 0.37347 0.40070 0.63115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.60793724D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58808 0.41192 Iteration 1 RMS(Cart)= 0.01728918 RMS(Int)= 0.00094223 Iteration 2 RMS(Cart)= 0.00092324 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84048 -0.00004 0.00042 0.00283 0.00325 2.84374 R2 2.84946 0.00008 0.00101 0.00013 0.00114 2.85060 R3 2.83919 0.00016 -0.00061 0.00404 0.00342 2.84261 R4 2.95571 -0.00237 -0.00137 -0.01828 -0.01965 2.93606 R5 2.05820 0.00007 0.00000 -0.00070 -0.00070 2.05750 R6 2.06198 0.00010 -0.00007 0.00004 -0.00003 2.06195 R7 2.06049 -0.00008 -0.00012 -0.00014 -0.00026 2.06023 R8 2.06072 0.00005 0.00003 -0.00005 -0.00003 2.06069 R9 2.05787 -0.00019 -0.00018 -0.00009 -0.00028 2.05759 R10 2.06016 0.00001 -0.00012 0.00010 -0.00002 2.06015 R11 2.06154 -0.00002 -0.00004 -0.00011 -0.00016 2.06138 R12 2.06136 -0.00008 -0.00016 0.00021 0.00005 2.06141 R13 2.06039 -0.00001 0.00022 -0.00086 -0.00064 2.05975 R14 2.06263 0.00053 0.00108 0.00007 0.00114 2.06377 R15 2.06718 0.00014 0.00064 -0.00067 -0.00003 2.06715 R16 2.59080 0.00035 -0.00002 0.00860 0.00857 2.59937 R17 1.82740 0.00013 -0.00127 0.00424 0.00297 1.83037 A1 1.91523 -0.00009 -0.00002 -0.00126 -0.00129 1.91394 A2 1.92387 -0.00001 0.00025 -0.00307 -0.00282 1.92105 A3 1.91458 0.00000 -0.00008 0.00168 0.00160 1.91618 A4 1.92472 -0.00007 -0.00089 -0.00089 -0.00179 1.92293 A5 1.89498 0.00018 0.00057 0.00259 0.00316 1.89814 A6 1.89004 -0.00001 0.00018 0.00110 0.00128 1.89132 A7 1.90146 -0.00052 -0.00139 0.00124 -0.00015 1.90131 A8 1.90533 -0.00013 -0.00027 -0.00106 -0.00133 1.90400 A9 1.90116 0.00011 0.00005 -0.00201 -0.00197 1.89920 A10 1.92893 0.00028 0.00084 -0.00254 -0.00170 1.92723 A11 1.91317 0.00021 0.00076 0.00283 0.00358 1.91675 A12 1.91350 0.00005 -0.00001 0.00153 0.00151 1.91501 A13 1.90003 -0.00014 -0.00030 -0.00011 -0.00041 1.89962 A14 1.89453 -0.00009 0.00009 0.00010 0.00019 1.89472 A15 1.89928 -0.00019 -0.00072 -0.00003 -0.00075 1.89853 A16 1.91852 0.00012 0.00062 -0.00037 0.00025 1.91877 A17 1.91941 0.00013 0.00009 0.00042 0.00051 1.91992 A18 1.93151 0.00016 0.00020 -0.00002 0.00017 1.93169 A19 1.90819 -0.00011 0.00009 -0.00120 -0.00111 1.90708 A20 1.90585 -0.00016 0.00050 -0.00178 -0.00128 1.90457 A21 1.90206 -0.00018 -0.00019 -0.00114 -0.00133 1.90074 A22 1.91980 0.00015 0.00039 0.00003 0.00042 1.92022 A23 1.91429 0.00014 -0.00058 0.00255 0.00197 1.91626 A24 1.91350 0.00014 -0.00021 0.00149 0.00129 1.91478 A25 1.82522 0.00034 0.00110 0.00586 0.00695 1.83217 A26 1.84469 0.00027 0.00119 0.00410 0.00527 1.84996 A27 1.93673 -0.00044 -0.00448 -0.00340 -0.00788 1.92885 A28 1.93210 -0.00027 -0.00184 -0.00037 -0.00224 1.92986 A29 1.90921 0.00037 0.00516 -0.00094 0.00423 1.91344 A30 2.00662 -0.00023 -0.00120 -0.00418 -0.00537 2.00125 A31 1.94236 0.00075 -0.00101 -0.00295 -0.00396 1.93841 D1 1.01234 0.00016 0.00789 -0.00118 0.00671 1.01905 D2 3.12027 0.00010 0.00791 -0.00417 0.00374 3.12401 D3 -1.07395 0.00015 0.00777 -0.00415 0.00362 -1.07033 D4 3.13539 0.00002 0.00693 -0.00511 0.00182 3.13722 D5 -1.03986 -0.00004 0.00695 -0.00810 -0.00115 -1.04101 D6 1.04911 0.00000 0.00680 -0.00808 -0.00127 1.04784 D7 -1.06811 -0.00001 0.00726 -0.00461 0.00265 -1.06546 D8 1.03982 -0.00006 0.00727 -0.00760 -0.00033 1.03949 D9 3.12879 -0.00002 0.00713 -0.00757 -0.00045 3.12834 D10 3.09774 -0.00012 0.00957 -0.02788 -0.01831 3.07943 D11 -1.09743 -0.00011 0.01020 -0.02833 -0.01813 -1.11555 D12 1.00585 -0.00008 0.01006 -0.02831 -0.01824 0.98761 D13 0.97519 -0.00001 0.00985 -0.02264 -0.01280 0.96239 D14 3.06321 0.00000 0.01047 -0.02309 -0.01262 3.05059 D15 -1.11670 0.00003 0.01034 -0.02307 -0.01273 -1.12943 D16 -1.09300 -0.00007 0.00981 -0.02502 -0.01521 -1.10821 D17 0.99502 -0.00006 0.01043 -0.02546 -0.01503 0.97999 D18 3.09830 -0.00003 0.01030 -0.02544 -0.01514 3.08316 D19 1.01317 0.00003 0.00668 -0.01240 -0.00572 1.00745 D20 3.11436 0.00006 0.00752 -0.01417 -0.00666 3.10770 D21 -1.07901 0.00003 0.00745 -0.01410 -0.00665 -1.08566 D22 3.13059 -0.00012 0.00624 -0.01658 -0.01034 3.12025 D23 -1.05141 -0.00010 0.00707 -0.01835 -0.01128 -1.06269 D24 1.03840 -0.00012 0.00701 -0.01828 -0.01127 1.02713 D25 -1.08139 0.00005 0.00652 -0.01330 -0.00678 -1.08817 D26 1.01980 0.00007 0.00736 -0.01507 -0.00772 1.01208 D27 3.10961 0.00005 0.00729 -0.01500 -0.00771 3.10191 D28 3.13752 0.00009 0.00948 -0.02096 -0.01150 3.12602 D29 -1.10535 0.00005 0.00842 -0.01699 -0.00856 -1.11390 D30 1.08081 -0.00032 0.00500 -0.02151 -0.01650 1.06431 D31 1.04467 0.00009 0.00920 -0.02200 -0.01281 1.03186 D32 3.08499 0.00005 0.00814 -0.01802 -0.00986 3.07512 D33 -1.01204 -0.00033 0.00473 -0.02254 -0.01781 -1.02985 D34 -1.04530 0.00007 0.00984 -0.02304 -0.01321 -1.05851 D35 0.99502 0.00003 0.00878 -0.01906 -0.01026 0.98475 D36 -3.10201 -0.00034 0.00537 -0.02358 -0.01821 -3.12022 D37 -1.72926 -0.00013 -0.07745 -0.02233 -0.09978 -1.82904 D38 2.54901 -0.00050 -0.07923 -0.02695 -0.10618 2.44283 D39 0.36280 -0.00027 -0.08008 -0.02250 -0.10256 0.26024 Item Value Threshold Converged? Maximum Force 0.002371 0.000015 NO RMS Force 0.000321 0.000010 NO Maximum Displacement 0.086600 0.000060 NO RMS Displacement 0.017068 0.000040 NO Predicted change in Energy=-9.006888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.025631 0.006277 -0.005077 2 6 0 -1.070228 0.905508 0.499921 3 1 0 -0.815951 1.243216 1.503286 4 1 0 -1.171874 1.757445 -0.174207 5 1 0 -2.003560 0.342595 0.524750 6 6 0 0.193943 -1.164026 0.931701 7 1 0 0.945726 -1.838673 0.520851 8 1 0 0.521384 -0.788639 1.899903 9 1 0 -0.761489 -1.681156 1.022410 10 6 0 -0.303283 -0.480700 -1.389787 11 1 0 -0.443085 0.376927 -2.049223 12 1 0 0.515868 -1.102227 -1.754003 13 1 0 -1.220427 -1.068253 -1.348925 14 6 0 1.364235 0.792518 -0.067777 15 1 0 2.100150 0.068804 -0.424642 16 1 0 1.214219 1.584616 -0.807145 17 8 0 1.721812 1.236176 1.184177 18 1 0 1.560290 2.186787 1.275895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504841 0.000000 3 H 2.124486 1.088781 0.000000 4 H 2.128195 1.091136 1.790278 0.000000 5 H 2.124016 1.090227 1.782994 1.783828 0.000000 6 C 1.508474 2.463236 2.672342 3.409323 2.695280 7 H 2.127679 3.405149 3.683304 4.230769 3.668274 8 H 2.122878 2.713542 2.464590 3.694807 3.089673 9 H 2.126668 2.656904 2.964146 3.663917 2.426103 10 C 1.504245 2.465923 3.406551 2.690982 2.689649 11 H 2.129697 2.677843 3.675569 2.439805 3.010249 12 H 2.127876 3.409821 4.229040 3.677222 3.691578 13 H 2.124431 2.708602 3.693454 3.060538 2.472742 14 C 1.553694 2.502331 2.724808 2.715559 3.448995 15 H 2.117444 3.406785 3.687790 3.690578 4.220988 16 H 2.132418 2.718144 3.094550 2.474656 3.697386 17 O 2.409150 2.893619 2.557757 3.238880 3.887380 18 H 2.958156 3.027117 2.566817 3.122795 4.082436 6 7 8 9 10 6 C 0.000000 7 H 1.090470 0.000000 8 H 1.088829 1.784495 0.000000 9 H 1.090184 1.786325 1.792301 0.000000 10 C 2.470521 2.656059 3.405431 2.733082 0.000000 11 H 3.415589 3.666464 4.228988 3.711066 1.090837 12 H 2.705635 2.429422 3.667342 3.110509 1.090852 13 H 2.685306 2.963415 3.696887 2.491888 1.089973 14 C 2.489298 2.728516 2.661244 3.438935 2.479801 15 H 2.644458 2.421801 2.937893 3.653121 2.647631 16 H 3.408751 3.681653 3.666124 4.232725 2.628273 17 O 2.856414 3.239908 2.460318 3.834550 3.697832 18 H 3.635014 4.141510 3.212767 4.518395 4.206454 11 12 13 14 15 11 H 0.000000 12 H 1.787357 0.000000 13 H 1.784159 1.783245 0.000000 14 C 2.713899 2.674536 3.432825 0.000000 15 H 3.033520 2.376650 3.629522 1.092101 0.000000 16 H 2.397484 2.933149 3.641256 1.093887 1.796905 17 O 3.984967 3.944025 4.514839 1.375530 2.023411 18 H 4.283166 4.592245 5.021689 1.946248 2.769319 16 17 18 16 H 0.000000 17 O 2.084328 0.000000 18 H 2.195776 0.968588 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400531 0.009140 -0.003736 2 6 0 0.402352 1.513980 -0.003286 3 1 0 -0.447896 1.868525 -0.583649 4 1 0 0.336191 1.870631 1.025791 5 1 0 1.330463 1.864624 -0.455232 6 6 0 0.466716 -0.498043 -1.422847 7 1 0 0.528739 -1.586605 -1.405227 8 1 0 -0.436431 -0.186017 -1.944875 9 1 0 1.352354 -0.081779 -1.903337 10 6 0 1.570474 -0.508673 0.787374 11 1 0 1.519821 -0.115920 1.803792 12 1 0 1.534868 -1.598784 0.806027 13 1 0 2.493228 -0.179147 0.309903 14 6 0 -0.905720 -0.515494 0.653862 15 1 0 -0.832624 -1.603695 0.597651 16 1 0 -0.874298 -0.181392 1.695004 17 8 0 -2.006115 -0.089100 -0.052822 18 1 0 -2.462150 0.627763 0.412262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505199 2.6773361 2.6713801 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7940118112 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997718 0.067409 0.001170 -0.003704 Ang= 7.74 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394687046 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000242642 0.000875808 -0.000099731 2 6 -0.000341125 -0.000107924 -0.000057264 3 1 0.000487777 -0.000248981 0.000117030 4 1 -0.000038828 -0.000091899 -0.000240676 5 1 0.000053189 0.000099624 -0.000024236 6 6 -0.000006270 -0.000356572 0.000391631 7 1 0.000005233 -0.000002476 -0.000184103 8 1 -0.000092792 0.000213011 -0.000073790 9 1 0.000022163 0.000080746 -0.000090937 10 6 0.000379295 0.000062593 -0.000022484 11 1 -0.000091462 0.000001044 0.000074762 12 1 -0.000076886 -0.000001754 0.000102949 13 1 -0.000105981 -0.000053693 0.000059020 14 6 0.000088784 -0.000500029 0.001652899 15 1 0.000122767 -0.000255917 -0.000740876 16 1 0.000106704 -0.000040429 -0.000091959 17 8 -0.001042686 0.002080811 -0.001209570 18 1 0.000287475 -0.001753965 0.000437334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080811 RMS 0.000541240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727615 RMS 0.000298912 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -6.89D-05 DEPred=-9.01D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.2000D+00 5.7770D-01 Trust test= 7.65D-01 RLast= 1.93D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00243 0.00332 0.00421 0.00532 Eigenvalues --- 0.04467 0.04824 0.04933 0.05725 0.05756 Eigenvalues --- 0.05814 0.05824 0.05841 0.05875 0.06045 Eigenvalues --- 0.06658 0.09914 0.13679 0.14387 0.14500 Eigenvalues --- 0.15012 0.15754 0.15999 0.16000 0.16006 Eigenvalues --- 0.16006 0.16024 0.16029 0.16142 0.19121 Eigenvalues --- 0.22261 0.26334 0.31385 0.31468 0.32877 Eigenvalues --- 0.34731 0.34789 0.34796 0.34796 0.34797 Eigenvalues --- 0.34797 0.34804 0.34822 0.34841 0.34975 Eigenvalues --- 0.35584 0.40303 0.67979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.33173202D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83006 0.15262 0.01731 Iteration 1 RMS(Cart)= 0.00419286 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84374 -0.00039 -0.00054 -0.00041 -0.00094 2.84280 R2 2.85060 0.00007 -0.00015 0.00051 0.00036 2.85096 R3 2.84261 -0.00022 -0.00061 -0.00014 -0.00074 2.84187 R4 2.93606 -0.00062 0.00328 -0.00269 0.00059 2.93665 R5 2.05750 0.00014 0.00012 0.00020 0.00032 2.05782 R6 2.06195 0.00008 0.00000 0.00015 0.00015 2.06210 R7 2.06023 -0.00010 0.00004 -0.00024 -0.00020 2.06003 R8 2.06069 0.00007 0.00001 0.00013 0.00013 2.06082 R9 2.05759 -0.00002 0.00004 -0.00012 -0.00008 2.05751 R10 2.06015 -0.00007 0.00000 -0.00014 -0.00014 2.06001 R11 2.06138 -0.00003 0.00002 -0.00007 -0.00005 2.06133 R12 2.06141 -0.00009 -0.00002 -0.00017 -0.00019 2.06122 R13 2.05975 0.00012 0.00012 0.00019 0.00031 2.06006 R14 2.06377 0.00049 -0.00015 0.00108 0.00093 2.06470 R15 2.06715 0.00002 0.00003 0.00019 0.00022 2.06737 R16 2.59937 -0.00079 -0.00146 -0.00145 -0.00291 2.59647 R17 1.83037 -0.00173 -0.00056 -0.00167 -0.00223 1.82813 A1 1.91394 -0.00005 0.00022 -0.00078 -0.00056 1.91338 A2 1.92105 0.00008 0.00049 0.00045 0.00095 1.92199 A3 1.91618 -0.00006 -0.00028 -0.00001 -0.00029 1.91589 A4 1.92293 -0.00004 0.00027 -0.00043 -0.00017 1.92276 A5 1.89814 0.00001 -0.00051 0.00012 -0.00040 1.89774 A6 1.89132 0.00005 -0.00021 0.00067 0.00046 1.89178 A7 1.90131 -0.00078 -0.00003 -0.00315 -0.00319 1.89813 A8 1.90400 -0.00010 0.00021 -0.00043 -0.00022 1.90378 A9 1.89920 0.00021 0.00034 0.00074 0.00108 1.90028 A10 1.92723 0.00042 0.00032 0.00158 0.00190 1.92913 A11 1.91675 0.00026 -0.00058 0.00114 0.00056 1.91732 A12 1.91501 -0.00002 -0.00026 0.00008 -0.00018 1.91483 A13 1.89962 -0.00013 0.00006 -0.00056 -0.00051 1.89911 A14 1.89472 -0.00028 -0.00003 -0.00097 -0.00100 1.89373 A15 1.89853 -0.00009 0.00010 -0.00063 -0.00053 1.89799 A16 1.91877 0.00024 -0.00002 0.00122 0.00121 1.91998 A17 1.91992 0.00009 -0.00008 0.00029 0.00021 1.92013 A18 1.93169 0.00015 -0.00002 0.00059 0.00057 1.93226 A19 1.90708 -0.00003 0.00019 -0.00006 0.00013 1.90721 A20 1.90457 -0.00004 0.00024 -0.00010 0.00014 1.90471 A21 1.90074 -0.00009 0.00022 -0.00061 -0.00039 1.90034 A22 1.92022 0.00010 -0.00006 0.00084 0.00078 1.92100 A23 1.91626 0.00002 -0.00036 -0.00006 -0.00042 1.91584 A24 1.91478 0.00003 -0.00023 -0.00002 -0.00024 1.91454 A25 1.83217 0.00005 -0.00113 0.00104 -0.00010 1.83207 A26 1.84996 0.00011 -0.00085 -0.00010 -0.00094 1.84903 A27 1.92885 -0.00056 0.00115 -0.00124 -0.00009 1.92876 A28 1.92986 -0.00024 0.00030 -0.00250 -0.00220 1.92767 A29 1.91344 0.00054 -0.00050 0.00360 0.00309 1.91653 A30 2.00125 0.00007 0.00086 -0.00081 0.00005 2.00130 A31 1.93841 0.00103 0.00063 0.00431 0.00494 1.94334 D1 1.01905 0.00003 -0.00081 0.00709 0.00628 1.02533 D2 3.12401 0.00000 -0.00030 0.00684 0.00654 3.13055 D3 -1.07033 0.00004 -0.00029 0.00713 0.00684 -1.06349 D4 3.13722 0.00000 -0.00002 0.00634 0.00632 -3.13965 D5 -1.04101 -0.00002 0.00049 0.00609 0.00658 -1.03443 D6 1.04784 0.00002 0.00050 0.00637 0.00688 1.05471 D7 -1.06546 0.00008 -0.00014 0.00744 0.00729 -1.05817 D8 1.03949 0.00006 0.00036 0.00719 0.00755 1.04705 D9 3.12834 0.00010 0.00038 0.00747 0.00785 3.13619 D10 3.07943 0.00003 0.00351 -0.00015 0.00336 3.08279 D11 -1.11555 0.00008 0.00351 0.00043 0.00394 -1.11162 D12 0.98761 0.00005 0.00352 0.00020 0.00372 0.99133 D13 0.96239 -0.00002 0.00259 0.00006 0.00265 0.96505 D14 3.05059 0.00003 0.00258 0.00065 0.00323 3.05382 D15 -1.12943 0.00000 0.00260 0.00042 0.00301 -1.12642 D16 -1.10821 -0.00006 0.00300 -0.00057 0.00243 -1.10578 D17 0.97999 -0.00001 0.00299 0.00001 0.00301 0.98300 D18 3.08316 -0.00004 0.00301 -0.00022 0.00279 3.08594 D19 1.00745 -0.00003 0.00125 -0.00192 -0.00066 1.00679 D20 3.10770 0.00005 0.00145 -0.00099 0.00045 3.10815 D21 -1.08566 0.00001 0.00144 -0.00144 0.00001 -1.08565 D22 3.12025 -0.00006 0.00202 -0.00288 -0.00086 3.11939 D23 -1.06269 0.00002 0.00221 -0.00196 0.00026 -1.06244 D24 1.02713 -0.00002 0.00221 -0.00240 -0.00019 1.02694 D25 -1.08817 -0.00005 0.00143 -0.00258 -0.00116 -1.08932 D26 1.01208 0.00003 0.00162 -0.00166 -0.00004 1.01204 D27 3.10191 0.00000 0.00162 -0.00211 -0.00049 3.10142 D28 3.12602 0.00014 0.00235 0.00221 0.00456 3.13058 D29 -1.11390 -0.00006 0.00181 -0.00019 0.00161 -1.11229 D30 1.06431 -0.00024 0.00301 -0.00200 0.00101 1.06532 D31 1.03186 0.00023 0.00256 0.00310 0.00566 1.03752 D32 3.07512 0.00003 0.00202 0.00070 0.00271 3.07784 D33 -1.02985 -0.00016 0.00323 -0.00111 0.00211 -1.02774 D34 -1.05851 0.00024 0.00266 0.00316 0.00582 -1.05269 D35 0.98475 0.00004 0.00211 0.00076 0.00287 0.98763 D36 -3.12022 -0.00014 0.00332 -0.00105 0.00227 -3.11795 D37 -1.82904 0.00021 0.01370 -0.00109 0.01261 -1.81643 D38 2.44283 0.00016 0.01471 -0.00373 0.01098 2.45380 D39 0.26024 -0.00001 0.01406 -0.00270 0.01137 0.27160 Item Value Threshold Converged? Maximum Force 0.001728 0.000015 NO RMS Force 0.000299 0.000010 NO Maximum Displacement 0.015746 0.000060 NO RMS Displacement 0.004197 0.000040 NO Predicted change in Energy=-1.428017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.025747 0.006802 -0.005877 2 6 0 -1.069069 0.906357 0.499321 3 1 0 -0.808022 1.247622 1.499924 4 1 0 -1.175094 1.754659 -0.178835 5 1 0 -2.001683 0.342857 0.531894 6 6 0 0.193509 -1.163127 0.931771 7 1 0 0.947272 -1.836582 0.522409 8 1 0 0.517601 -0.785939 1.900351 9 1 0 -0.761511 -1.681329 1.019775 10 6 0 -0.302863 -0.481031 -1.389930 11 1 0 -0.443172 0.376030 -2.049951 12 1 0 0.515954 -1.103222 -1.753461 13 1 0 -1.220221 -1.068505 -1.348379 14 6 0 1.365017 0.792569 -0.068080 15 1 0 2.099904 0.069542 -0.429934 16 1 0 1.213938 1.585893 -0.806087 17 8 0 1.722849 1.233790 1.182973 18 1 0 1.553204 2.180809 1.284228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504343 0.000000 3 H 2.121849 1.088950 0.000000 4 H 2.127660 1.091216 1.791664 0.000000 5 H 2.124289 1.090121 1.783398 1.783696 0.000000 6 C 1.508662 2.462495 2.671623 3.408811 2.691980 7 H 2.127524 3.404392 3.680885 4.230035 3.666931 8 H 2.122278 2.710032 2.460282 3.693626 3.081177 9 H 2.126387 2.657364 2.968410 3.662476 2.423506 10 C 1.503851 2.466006 3.405097 2.688094 2.694103 11 H 2.129426 2.678018 3.673472 2.436678 3.015955 12 H 2.127558 3.409653 4.226570 3.675129 3.694928 13 H 2.123919 2.708676 3.694209 3.056162 2.477510 14 C 1.554009 2.501932 2.718053 2.718465 3.449186 15 H 2.117991 3.406781 3.683511 3.691650 4.221709 16 H 2.132056 2.716243 3.085520 2.475762 3.698047 17 O 2.408115 2.892990 2.550678 3.244056 3.884560 18 H 2.953608 3.019374 2.548087 3.125023 4.072014 6 7 8 9 10 6 C 0.000000 7 H 1.090541 0.000000 8 H 1.088786 1.785272 0.000000 9 H 1.090111 1.786454 1.792558 0.000000 10 C 2.470209 2.656576 3.404714 2.730888 0.000000 11 H 3.415411 3.666882 4.228256 3.709081 1.090811 12 H 2.705185 2.429698 3.667562 3.107565 1.090751 13 H 2.684524 2.964425 3.695148 2.488799 1.090136 14 C 2.489353 2.726834 2.661677 3.438854 2.480155 15 H 2.647273 2.422566 2.943766 3.654435 2.645376 16 H 3.408597 3.680944 3.665417 4.232128 2.629398 17 O 2.854328 3.234973 2.458975 3.833613 3.696477 18 H 3.626968 4.133636 3.202135 4.510426 4.204937 11 12 13 14 15 11 H 0.000000 12 H 1.787741 0.000000 13 H 1.784010 1.783143 0.000000 14 C 2.714934 2.674965 3.433106 0.000000 15 H 3.030780 2.374025 3.627936 1.092595 0.000000 16 H 2.399371 2.935309 3.642120 1.094003 1.796037 17 O 3.984870 3.942190 4.513309 1.373992 2.024626 18 H 4.284798 4.592200 5.018022 1.947142 2.773928 16 17 18 16 H 0.000000 17 O 2.083105 0.000000 18 H 2.199646 0.967407 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400551 0.009613 -0.002747 2 6 0 0.401904 1.510502 0.099122 3 1 0 -0.453920 1.899496 -0.450481 4 1 0 0.343733 1.796694 1.150532 5 1 0 1.325749 1.892684 -0.335403 6 6 0 0.465017 -0.399947 -1.453321 7 1 0 0.523959 -1.487450 -1.509377 8 1 0 -0.437398 -0.049624 -1.951695 9 1 0 1.351999 0.045519 -1.904057 10 6 0 1.570973 -0.561055 0.749595 11 1 0 1.522315 -0.237781 1.790265 12 1 0 1.535264 -1.649797 0.693880 13 1 0 2.493169 -0.199920 0.294036 14 6 0 -0.905719 -0.558295 0.618607 15 1 0 -0.830269 -1.641072 0.493444 16 1 0 -0.873859 -0.293060 1.679493 17 8 0 -2.005005 -0.086882 -0.057552 18 1 0 -2.457601 0.604840 0.444996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523140 2.6793787 2.6728207 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8679794122 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999429 -0.033791 -0.000416 -0.000026 Ang= -3.87 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394704904 A.U. after 10 cycles NFock= 10 Conv=0.31D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000331180 0.000453794 -0.000150391 2 6 -0.000135483 -0.000000413 0.000012882 3 1 0.000132117 -0.000095991 0.000023621 4 1 -0.000011847 -0.000035819 -0.000076904 5 1 0.000024221 0.000031619 -0.000007704 6 6 0.000004684 -0.000220300 0.000204076 7 1 -0.000007782 0.000006400 -0.000056105 8 1 -0.000026176 0.000055582 -0.000039596 9 1 0.000003972 0.000028896 -0.000038154 10 6 0.000089437 -0.000006429 -0.000027314 11 1 -0.000020374 0.000001456 0.000030927 12 1 -0.000027488 -0.000000624 0.000042337 13 1 -0.000030619 -0.000009461 0.000015950 14 6 -0.000333006 -0.000264084 0.000574091 15 1 0.000051578 -0.000057494 -0.000223054 16 1 0.000077436 -0.000007398 -0.000085447 17 8 -0.000240596 0.000737432 -0.000290857 18 1 0.000118748 -0.000617164 0.000091642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737432 RMS 0.000200786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614554 RMS 0.000098832 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.79D-05 DEPred=-1.43D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 1.2000D+00 1.0069D-01 Trust test= 1.25D+00 RLast= 3.36D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00244 0.00329 0.00417 0.00535 Eigenvalues --- 0.04445 0.04807 0.04935 0.05724 0.05744 Eigenvalues --- 0.05817 0.05834 0.05847 0.05877 0.06025 Eigenvalues --- 0.06340 0.10003 0.13668 0.14345 0.14465 Eigenvalues --- 0.15077 0.15761 0.15914 0.16000 0.16000 Eigenvalues --- 0.16007 0.16013 0.16030 0.16109 0.17261 Eigenvalues --- 0.20880 0.26752 0.31045 0.31411 0.32782 Eigenvalues --- 0.34575 0.34781 0.34795 0.34796 0.34797 Eigenvalues --- 0.34797 0.34804 0.34820 0.34834 0.34917 Eigenvalues --- 0.35223 0.40204 0.63591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.69941920D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42610 -0.36252 -0.04194 -0.02164 Iteration 1 RMS(Cart)= 0.00120758 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84280 -0.00008 -0.00022 0.00008 -0.00014 2.84266 R2 2.85096 0.00014 0.00017 0.00056 0.00074 2.85169 R3 2.84187 -0.00005 -0.00007 -0.00001 -0.00008 2.84179 R4 2.93665 -0.00039 -0.00092 -0.00085 -0.00178 2.93487 R5 2.05782 0.00002 0.00009 -0.00006 0.00003 2.05785 R6 2.06210 0.00002 0.00007 -0.00001 0.00006 2.06216 R7 2.06003 -0.00004 -0.00010 -0.00004 -0.00014 2.05989 R8 2.06082 0.00001 0.00005 -0.00003 0.00002 2.06084 R9 2.05751 -0.00002 -0.00004 -0.00005 -0.00009 2.05742 R10 2.06001 -0.00002 -0.00005 -0.00002 -0.00008 2.05993 R11 2.06133 -0.00002 -0.00003 -0.00003 -0.00006 2.06128 R12 2.06122 -0.00003 -0.00007 -0.00004 -0.00011 2.06111 R13 2.06006 0.00003 0.00008 0.00001 0.00009 2.06015 R14 2.06470 0.00015 0.00041 0.00005 0.00046 2.06517 R15 2.06737 0.00004 0.00006 0.00015 0.00021 2.06758 R16 2.59647 -0.00018 -0.00069 0.00000 -0.00069 2.59578 R17 1.82813 -0.00061 -0.00070 -0.00045 -0.00115 1.82698 A1 1.91338 -0.00002 -0.00032 -0.00009 -0.00041 1.91297 A2 1.92199 0.00002 0.00021 0.00000 0.00021 1.92221 A3 1.91589 -0.00001 -0.00002 0.00020 0.00018 1.91608 A4 1.92276 -0.00003 -0.00014 -0.00028 -0.00042 1.92234 A5 1.89774 0.00002 0.00000 0.00013 0.00013 1.89787 A6 1.89178 0.00001 0.00027 0.00005 0.00032 1.89210 A7 1.89813 -0.00023 -0.00129 -0.00017 -0.00147 1.89666 A8 1.90378 -0.00003 -0.00016 -0.00002 -0.00019 1.90359 A9 1.90028 0.00006 0.00033 -0.00007 0.00027 1.90054 A10 1.92913 0.00013 0.00066 0.00035 0.00101 1.93014 A11 1.91732 0.00007 0.00043 -0.00006 0.00037 1.91768 A12 1.91483 0.00000 0.00002 -0.00003 -0.00001 1.91482 A13 1.89911 -0.00005 -0.00023 -0.00010 -0.00033 1.89879 A14 1.89373 -0.00008 -0.00042 -0.00003 -0.00045 1.89328 A15 1.89799 -0.00004 -0.00024 -0.00015 -0.00038 1.89761 A16 1.91998 0.00007 0.00050 0.00012 0.00062 1.92060 A17 1.92013 0.00003 0.00012 0.00001 0.00012 1.92026 A18 1.93226 0.00005 0.00024 0.00014 0.00038 1.93264 A19 1.90721 -0.00002 -0.00002 -0.00006 -0.00008 1.90713 A20 1.90471 -0.00002 -0.00005 -0.00006 -0.00011 1.90460 A21 1.90034 -0.00002 -0.00024 0.00002 -0.00023 1.90012 A22 1.92100 0.00004 0.00034 0.00010 0.00044 1.92144 A23 1.91584 0.00001 -0.00002 0.00000 -0.00002 1.91582 A24 1.91454 0.00001 -0.00001 0.00000 -0.00001 1.91453 A25 1.83207 -0.00002 0.00034 -0.00041 -0.00007 1.83200 A26 1.84903 0.00003 -0.00013 0.00024 0.00011 1.84914 A27 1.92876 -0.00001 -0.00030 0.00102 0.00071 1.92947 A28 1.92767 -0.00009 -0.00098 -0.00085 -0.00184 1.92583 A29 1.91653 0.00011 0.00132 -0.00033 0.00098 1.91751 A30 2.00130 -0.00002 -0.00026 0.00032 0.00006 2.00136 A31 1.94334 0.00027 0.00190 0.00011 0.00201 1.94535 D1 1.02533 0.00001 0.00269 -0.00059 0.00209 1.02743 D2 3.13055 0.00002 0.00261 -0.00029 0.00232 3.13287 D3 -1.06349 0.00003 0.00274 -0.00038 0.00236 -1.06113 D4 -3.13965 -0.00002 0.00244 -0.00100 0.00144 -3.13821 D5 -1.03443 -0.00001 0.00236 -0.00069 0.00167 -1.03276 D6 1.05471 0.00000 0.00249 -0.00079 0.00170 1.05642 D7 -1.05817 0.00001 0.00289 -0.00082 0.00208 -1.05609 D8 1.04705 0.00001 0.00281 -0.00051 0.00231 1.04935 D9 3.13619 0.00002 0.00294 -0.00060 0.00234 3.13853 D10 3.08279 0.00000 -0.00024 -0.00029 -0.00053 3.08226 D11 -1.11162 0.00001 -0.00001 -0.00022 -0.00023 -1.11185 D12 0.99133 0.00001 -0.00010 -0.00016 -0.00026 0.99106 D13 0.96505 0.00000 -0.00020 -0.00006 -0.00026 0.96479 D14 3.05382 0.00001 0.00002 0.00002 0.00004 3.05386 D15 -1.12642 0.00001 -0.00007 0.00008 0.00001 -1.12641 D16 -1.10578 -0.00002 -0.00045 -0.00002 -0.00047 -1.10625 D17 0.98300 0.00000 -0.00022 0.00005 -0.00018 0.98282 D18 3.08594 -0.00001 -0.00032 0.00011 -0.00021 3.08574 D19 1.00679 0.00000 -0.00100 0.00179 0.00080 1.00759 D20 3.10815 0.00002 -0.00063 0.00184 0.00122 3.10937 D21 -1.08565 0.00001 -0.00081 0.00182 0.00101 -1.08464 D22 3.11939 -0.00002 -0.00135 0.00150 0.00015 3.11953 D23 -1.06244 0.00000 -0.00098 0.00155 0.00057 -1.06187 D24 1.02694 -0.00001 -0.00117 0.00153 0.00036 1.02730 D25 -1.08932 -0.00001 -0.00127 0.00151 0.00025 -1.08908 D26 1.01204 0.00001 -0.00090 0.00157 0.00067 1.01271 D27 3.10142 0.00000 -0.00108 0.00154 0.00046 3.10188 D28 3.13058 0.00005 0.00071 -0.00096 -0.00025 3.13033 D29 -1.11229 -0.00005 -0.00030 -0.00201 -0.00230 -1.11460 D30 1.06532 -0.00006 -0.00088 -0.00084 -0.00173 1.06359 D31 1.03752 0.00007 0.00112 -0.00104 0.00007 1.03759 D32 3.07784 -0.00003 0.00010 -0.00209 -0.00199 3.07585 D33 -1.02774 -0.00004 -0.00048 -0.00093 -0.00141 -1.02915 D34 -1.05269 0.00008 0.00112 -0.00081 0.00032 -1.05237 D35 0.98763 -0.00002 0.00011 -0.00185 -0.00174 0.98588 D36 -3.11795 -0.00003 -0.00047 -0.00069 -0.00116 -3.11911 D37 -1.81643 0.00003 0.00310 0.00072 0.00382 -1.81261 D38 2.45380 0.00000 0.00209 0.00083 0.00292 2.45673 D39 0.27160 0.00005 0.00253 0.00201 0.00454 0.27614 Item Value Threshold Converged? Maximum Force 0.000615 0.000015 NO RMS Force 0.000099 0.000010 NO Maximum Displacement 0.005422 0.000060 NO RMS Displacement 0.001207 0.000040 NO Predicted change in Energy=-2.096004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026140 0.007217 -0.006008 2 6 0 -1.068666 0.906448 0.499569 3 1 0 -0.805335 1.248030 1.499485 4 1 0 -1.176085 1.753848 -0.179544 5 1 0 -2.000866 0.342523 0.534119 6 6 0 0.193401 -1.163315 0.931603 7 1 0 0.946802 -1.836883 0.521729 8 1 0 0.517486 -0.786052 1.900104 9 1 0 -0.761965 -1.680878 1.019111 10 6 0 -0.302496 -0.480722 -1.389973 11 1 0 -0.442330 0.376310 -2.050085 12 1 0 0.515922 -1.103638 -1.752989 13 1 0 -1.220284 -1.067595 -1.348218 14 6 0 1.364736 0.792312 -0.067733 15 1 0 2.099673 0.069061 -0.429773 16 1 0 1.214703 1.584679 -0.807147 17 8 0 1.722191 1.235012 1.182506 18 1 0 1.550334 2.180838 1.285354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504268 0.000000 3 H 2.120725 1.088969 0.000000 4 H 2.127482 1.091247 1.792330 0.000000 5 H 2.124364 1.090047 1.783583 1.783653 0.000000 6 C 1.509051 2.462394 2.671057 3.408809 2.690789 7 H 2.127634 3.404183 3.680037 4.229867 3.665884 8 H 2.122253 2.709600 2.459236 3.693807 3.079236 9 H 2.126416 2.656736 2.968357 3.661368 2.421620 10 C 1.503810 2.466095 3.404467 2.687303 2.695241 11 H 2.129307 2.678447 3.673026 2.436172 3.017994 12 H 2.127400 3.409602 4.225477 3.674758 3.695466 13 H 2.123752 2.708164 3.693740 3.054225 2.478091 14 C 1.553069 2.501260 2.715337 2.718975 3.448451 15 H 2.117296 3.406356 3.681179 3.692115 4.221172 16 H 2.131406 2.716850 3.084548 2.477574 3.698896 17 O 2.407620 2.891927 2.547358 3.244130 3.883053 18 H 2.952187 3.016735 2.542668 3.124358 4.068757 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 H 1.088739 1.785629 0.000000 9 H 1.090071 1.786507 1.792723 0.000000 10 C 2.470133 2.656035 3.404439 2.730416 0.000000 11 H 3.415415 3.666352 4.228041 3.708659 1.090782 12 H 2.704555 2.428508 3.666872 3.106564 1.090694 13 H 2.684260 2.963911 3.694687 2.488056 1.090183 14 C 2.489010 2.726683 2.661099 3.438133 2.479636 15 H 2.646879 2.422208 2.943274 3.653837 2.644742 16 H 3.408486 3.680322 3.665473 4.231584 2.628205 17 O 2.855192 3.236416 2.459870 3.834077 3.696044 18 H 3.626260 4.133939 3.201114 4.508932 4.204076 11 12 13 14 15 11 H 0.000000 12 H 1.787948 0.000000 13 H 1.784010 1.783130 0.000000 14 C 2.714455 2.674921 3.432379 0.000000 15 H 3.030114 2.373687 3.627346 1.092840 0.000000 16 H 2.398085 2.934273 3.640945 1.094115 1.795183 17 O 3.983988 3.942270 4.512729 1.373628 2.025186 18 H 4.283945 4.592311 5.016408 1.947638 2.775435 16 17 18 16 H 0.000000 17 O 2.082914 0.000000 18 H 2.201503 0.966799 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400207 0.009729 -0.002244 2 6 0 0.400418 1.508707 0.123805 3 1 0 -0.456902 1.904289 -0.418755 4 1 0 0.343623 1.777668 1.179861 5 1 0 1.323096 1.898914 -0.305854 6 6 0 0.466106 -0.375843 -1.459716 7 1 0 0.526418 -1.462234 -1.533329 8 1 0 -0.436408 -0.018009 -1.952440 9 1 0 1.353031 0.078024 -1.902008 10 6 0 1.570845 -0.572394 0.740847 11 1 0 1.521371 -0.266721 1.786754 12 1 0 1.536361 -1.659994 0.666343 13 1 0 2.492780 -0.202419 0.291789 14 6 0 -0.905251 -0.568950 0.608438 15 1 0 -0.828792 -1.649702 0.465509 16 1 0 -0.873403 -0.323038 1.674084 17 8 0 -2.004826 -0.086517 -0.058679 18 1 0 -2.456715 0.598130 0.452941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529964 2.6801257 2.6734840 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9017063902 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008217 0.000124 -0.000307 Ang= -0.94 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707178 A.U. after 9 cycles NFock= 9 Conv=0.30D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000069592 0.000078596 -0.000053249 2 6 -0.000009105 0.000012783 0.000012479 3 1 -0.000011990 0.000002429 0.000002618 4 1 -0.000001323 -0.000002390 0.000000949 5 1 -0.000005645 0.000005570 0.000001640 6 6 -0.000004480 -0.000070896 0.000048629 7 1 -0.000001177 0.000009761 -0.000000846 8 1 0.000000378 0.000009359 0.000000289 9 1 0.000003319 0.000006650 -0.000004269 10 6 0.000009374 -0.000010105 0.000014054 11 1 -0.000002860 -0.000002004 -0.000002324 12 1 -0.000004207 0.000000521 -0.000004837 13 1 -0.000001118 0.000002163 -0.000003317 14 6 -0.000105262 -0.000043986 0.000048603 15 1 0.000033862 0.000031719 0.000002465 16 1 0.000022998 0.000027275 -0.000007002 17 8 0.000008170 -0.000023000 -0.000018701 18 1 -0.000000526 -0.000034446 -0.000037182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105262 RMS 0.000028866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067768 RMS 0.000017388 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -2.27D-06 DEPred=-2.10D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.2000D+00 3.3656D-02 Trust test= 1.08D+00 RLast= 1.12D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00245 0.00335 0.00425 0.00537 Eigenvalues --- 0.04388 0.04786 0.04934 0.05720 0.05751 Eigenvalues --- 0.05819 0.05837 0.05855 0.05885 0.06049 Eigenvalues --- 0.06274 0.09716 0.13717 0.14389 0.14478 Eigenvalues --- 0.15063 0.15721 0.15844 0.16000 0.16000 Eigenvalues --- 0.16008 0.16029 0.16032 0.16151 0.17951 Eigenvalues --- 0.20605 0.26348 0.30644 0.31424 0.33044 Eigenvalues --- 0.34475 0.34779 0.34795 0.34796 0.34797 Eigenvalues --- 0.34798 0.34805 0.34830 0.34831 0.34916 Eigenvalues --- 0.35321 0.40085 0.62450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.93050166D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92626 0.12372 -0.04083 -0.01194 0.00280 Iteration 1 RMS(Cart)= 0.00052042 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84266 0.00004 0.00000 0.00011 0.00011 2.84276 R2 2.85169 0.00006 -0.00002 0.00023 0.00021 2.85190 R3 2.84179 0.00000 0.00000 0.00002 0.00001 2.84180 R4 2.93487 -0.00006 -0.00003 -0.00043 -0.00046 2.93442 R5 2.05785 0.00000 0.00001 0.00000 0.00000 2.05786 R6 2.06216 0.00000 0.00000 -0.00001 0.00000 2.06215 R7 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R8 2.06084 -0.00001 0.00001 -0.00002 -0.00002 2.06083 R9 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R10 2.05993 -0.00001 0.00000 -0.00002 -0.00002 2.05992 R11 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R12 2.06111 0.00000 0.00000 -0.00001 -0.00001 2.06110 R13 2.06015 0.00000 0.00000 -0.00001 0.00000 2.06014 R14 2.06517 0.00000 0.00003 0.00001 0.00004 2.06521 R15 2.06758 0.00002 0.00000 0.00006 0.00006 2.06764 R16 2.59578 -0.00007 -0.00002 -0.00003 -0.00005 2.59573 R17 1.82698 -0.00004 -0.00001 -0.00005 -0.00006 1.82693 A1 1.91297 0.00000 -0.00001 -0.00009 -0.00010 1.91286 A2 1.92221 0.00000 0.00001 -0.00001 0.00000 1.92221 A3 1.91608 0.00000 -0.00001 0.00004 0.00002 1.91610 A4 1.92234 0.00000 0.00000 -0.00004 -0.00004 1.92230 A5 1.89787 0.00000 0.00000 0.00002 0.00003 1.89790 A6 1.89210 0.00000 0.00001 0.00009 0.00010 1.89220 A7 1.89666 0.00002 -0.00006 0.00007 0.00001 1.89666 A8 1.90359 0.00000 -0.00001 -0.00004 -0.00005 1.90355 A9 1.90054 0.00001 0.00002 0.00003 0.00004 1.90059 A10 1.93014 0.00000 0.00001 0.00001 0.00002 1.93016 A11 1.91768 -0.00001 0.00004 -0.00004 0.00000 1.91768 A12 1.91482 -0.00001 0.00001 -0.00003 -0.00003 1.91480 A13 1.89879 -0.00001 -0.00001 -0.00006 -0.00006 1.89872 A14 1.89328 -0.00001 -0.00001 -0.00007 -0.00008 1.89319 A15 1.89761 0.00000 -0.00001 -0.00005 -0.00006 1.89755 A16 1.92060 0.00001 0.00002 0.00003 0.00006 1.92065 A17 1.92026 0.00001 0.00001 0.00007 0.00008 1.92033 A18 1.93264 0.00001 0.00000 0.00007 0.00007 1.93271 A19 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A20 1.90460 0.00001 0.00001 0.00003 0.00004 1.90463 A21 1.90012 0.00000 -0.00002 0.00000 -0.00002 1.90009 A22 1.92144 0.00000 0.00001 -0.00001 0.00000 1.92145 A23 1.91582 0.00000 -0.00001 -0.00002 -0.00003 1.91579 A24 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A25 1.83200 0.00005 0.00007 0.00039 0.00046 1.83246 A26 1.84914 0.00003 0.00000 0.00022 0.00022 1.84937 A27 1.92947 -0.00001 -0.00016 -0.00002 -0.00018 1.92930 A28 1.92583 -0.00002 -0.00001 -0.00019 -0.00020 1.92563 A29 1.91751 -0.00003 0.00016 -0.00017 -0.00001 1.91750 A30 2.00136 -0.00001 -0.00006 -0.00017 -0.00023 2.00113 A31 1.94535 -0.00006 0.00006 -0.00031 -0.00026 1.94509 D1 1.02743 0.00000 0.00027 -0.00018 0.00009 1.02752 D2 3.13287 0.00000 0.00024 -0.00014 0.00010 3.13297 D3 -1.06113 0.00000 0.00025 -0.00019 0.00007 -1.06107 D4 -3.13821 0.00000 0.00027 -0.00030 -0.00002 -3.13823 D5 -1.03276 0.00000 0.00024 -0.00026 -0.00002 -1.03278 D6 1.05642 0.00000 0.00025 -0.00030 -0.00005 1.05637 D7 -1.05609 0.00000 0.00028 -0.00017 0.00011 -1.05598 D8 1.04935 0.00000 0.00025 -0.00014 0.00012 1.04947 D9 3.13853 0.00000 0.00026 -0.00018 0.00008 3.13862 D10 3.08226 0.00000 0.00010 0.00030 0.00040 3.08266 D11 -1.11185 0.00000 0.00012 0.00026 0.00038 -1.11147 D12 0.99106 0.00000 0.00011 0.00027 0.00038 0.99144 D13 0.96479 0.00000 0.00010 0.00039 0.00050 0.96529 D14 3.05386 0.00000 0.00011 0.00036 0.00048 3.05434 D15 -1.12641 0.00000 0.00010 0.00037 0.00048 -1.12593 D16 -1.10625 0.00000 0.00008 0.00030 0.00039 -1.10586 D17 0.98282 0.00000 0.00010 0.00027 0.00037 0.98319 D18 3.08574 0.00000 0.00009 0.00028 0.00036 3.08610 D19 1.00759 0.00000 -0.00010 0.00021 0.00011 1.00769 D20 3.10937 0.00000 -0.00008 0.00021 0.00014 3.10951 D21 -1.08464 0.00000 -0.00008 0.00024 0.00015 -1.08449 D22 3.11953 0.00000 -0.00011 0.00006 -0.00005 3.11949 D23 -1.06187 0.00000 -0.00008 0.00006 -0.00002 -1.06188 D24 1.02730 0.00000 -0.00009 0.00009 0.00000 1.02730 D25 -1.08908 0.00000 -0.00009 0.00011 0.00002 -1.08906 D26 1.01271 0.00000 -0.00007 0.00012 0.00005 1.01276 D27 3.10188 0.00000 -0.00008 0.00014 0.00006 3.10194 D28 3.13033 0.00000 0.00021 0.00082 0.00103 3.13136 D29 -1.11460 0.00001 0.00023 0.00088 0.00111 -1.11348 D30 1.06359 0.00001 0.00006 0.00081 0.00087 1.06446 D31 1.03759 0.00000 0.00022 0.00090 0.00112 1.03871 D32 3.07585 0.00001 0.00025 0.00096 0.00121 3.07705 D33 -1.02915 0.00001 0.00008 0.00088 0.00096 -1.02819 D34 -1.05237 0.00000 0.00021 0.00089 0.00110 -1.05127 D35 0.98588 0.00001 0.00024 0.00095 0.00119 0.98707 D36 -3.11911 0.00001 0.00007 0.00087 0.00094 -3.11817 D37 -1.81261 0.00000 -0.00109 0.00039 -0.00071 -1.81331 D38 2.45673 -0.00003 -0.00118 0.00002 -0.00116 2.45557 D39 0.27614 0.00002 -0.00125 0.00054 -0.00071 0.27544 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001995 0.000060 NO RMS Displacement 0.000520 0.000040 NO Predicted change in Energy=-9.936499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026191 0.007305 -0.006095 2 6 0 -1.068728 0.906529 0.499418 3 1 0 -0.805394 1.248288 1.499275 4 1 0 -1.176232 1.753795 -0.179845 5 1 0 -2.000897 0.342557 0.534081 6 6 0 0.193424 -1.163173 0.931764 7 1 0 0.947162 -1.836532 0.522190 8 1 0 0.517061 -0.785643 1.900310 9 1 0 -0.761860 -1.680923 1.018939 10 6 0 -0.302476 -0.480898 -1.389968 11 1 0 -0.442338 0.376007 -2.050238 12 1 0 0.515904 -1.103898 -1.752911 13 1 0 -1.220281 -1.067731 -1.348066 14 6 0 1.364543 0.792332 -0.067846 15 1 0 2.099673 0.069717 -0.430829 16 1 0 1.214331 1.585456 -0.806456 17 8 0 1.722320 1.234078 1.182608 18 1 0 1.550958 2.179928 1.285778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504325 0.000000 3 H 2.120781 1.088971 0.000000 4 H 2.127495 1.091244 1.792345 0.000000 5 H 2.124446 1.090048 1.783585 1.783635 0.000000 6 C 1.509160 2.462441 2.671114 3.408860 2.690803 7 H 2.127677 3.404220 3.679981 4.229906 3.666009 8 H 2.122287 2.709367 2.458982 3.693647 3.078885 9 H 2.126460 2.656873 2.968652 3.661430 2.421729 10 C 1.503818 2.466146 3.404517 2.687322 2.695307 11 H 2.129314 2.678537 3.673108 2.436241 3.018101 12 H 2.127429 3.409671 4.225555 3.674815 3.695518 13 H 2.123742 2.708111 3.693701 3.054127 2.478054 14 C 1.552826 2.501127 2.715215 2.718914 3.448305 15 H 2.117457 3.406520 3.681541 3.691973 4.221394 16 H 2.131388 2.716359 3.083726 2.477048 3.698585 17 O 2.407248 2.892056 2.547512 3.244686 3.883007 18 H 2.951973 3.017062 2.542819 3.125253 4.068987 6 7 8 9 10 6 C 0.000000 7 H 1.090544 0.000000 8 H 1.088739 1.785658 0.000000 9 H 1.090061 1.786541 1.792758 0.000000 10 C 2.470193 2.656254 3.404474 2.730188 0.000000 11 H 3.415494 3.666527 4.228086 3.708490 1.090782 12 H 2.704623 2.428748 3.667058 3.106250 1.090689 13 H 2.684268 2.964240 3.694574 2.487743 1.090181 14 C 2.488923 2.726404 2.661179 3.437976 2.479531 15 H 2.647727 2.422873 2.944573 3.654441 2.644512 16 H 3.408609 3.680582 3.665362 4.231622 2.628880 17 O 2.854340 3.235069 2.459069 3.833428 3.695821 18 H 3.625541 4.132746 3.200188 4.508492 4.204145 11 12 13 14 15 11 H 0.000000 12 H 1.787946 0.000000 13 H 1.783990 1.783128 0.000000 14 C 2.714410 2.674943 3.432217 0.000000 15 H 3.029540 2.373520 3.627286 1.092861 0.000000 16 H 2.398814 2.935337 3.641439 1.094145 1.795102 17 O 3.984134 3.941935 4.512376 1.373601 2.025170 18 H 4.284433 4.592220 5.016393 1.947427 2.775035 16 17 18 16 H 0.000000 17 O 2.082762 0.000000 18 H 2.200945 0.966768 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400107 0.009683 -0.002181 2 6 0 0.400796 1.508700 0.124086 3 1 0 -0.456684 1.904603 -0.417991 4 1 0 0.344606 1.777475 1.180219 5 1 0 1.323369 1.898754 -0.305941 6 6 0 0.465315 -0.375579 -1.459880 7 1 0 0.524878 -1.461988 -1.533724 8 1 0 -0.437145 -0.016997 -1.952155 9 1 0 1.352406 0.077852 -1.902263 10 6 0 1.570980 -0.572868 0.740220 11 1 0 1.522077 -0.267420 1.786219 12 1 0 1.536272 -1.660439 0.665485 13 1 0 2.492766 -0.202945 0.290817 14 6 0 -0.905064 -0.568654 0.608821 15 1 0 -0.828900 -1.649578 0.466878 16 1 0 -0.873504 -0.322007 1.674336 17 8 0 -2.004553 -0.086572 -0.058637 18 1 0 -2.456633 0.597890 0.453004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529722 2.6804315 2.6738062 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9085718259 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000134 0.000078 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707265 A.U. after 8 cycles NFock= 8 Conv=0.77D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019987 0.000011096 -0.000037477 2 6 0.000002202 0.000010815 -0.000000106 3 1 -0.000009611 0.000001799 -0.000000498 4 1 -0.000001237 0.000000750 0.000002565 5 1 0.000000377 -0.000000422 0.000001275 6 6 -0.000000844 -0.000032628 0.000023996 7 1 0.000000686 0.000003950 0.000000904 8 1 0.000001401 -0.000001893 -0.000004334 9 1 0.000000860 0.000004017 -0.000004567 10 6 -0.000001377 -0.000004260 0.000011583 11 1 0.000000789 0.000000464 -0.000002586 12 1 -0.000000897 -0.000000225 -0.000001480 13 1 -0.000001079 0.000002097 -0.000004136 14 6 -0.000049173 0.000003519 0.000000817 15 1 -0.000002717 0.000002364 0.000006447 16 1 0.000006462 -0.000000697 -0.000012588 17 8 0.000030062 0.000008274 0.000025763 18 1 0.000004110 -0.000009022 -0.000005578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049173 RMS 0.000012557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040236 RMS 0.000007932 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -8.69D-08 DEPred=-9.94D-08 R= 8.74D-01 Trust test= 8.74D-01 RLast= 3.87D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00247 0.00334 0.00424 0.00558 Eigenvalues --- 0.04300 0.04806 0.04934 0.05695 0.05761 Eigenvalues --- 0.05820 0.05822 0.05872 0.05890 0.05971 Eigenvalues --- 0.06615 0.09062 0.13750 0.14407 0.14479 Eigenvalues --- 0.15033 0.15615 0.15884 0.15993 0.16000 Eigenvalues --- 0.16009 0.16029 0.16031 0.16207 0.17793 Eigenvalues --- 0.20057 0.28078 0.29802 0.31414 0.32456 Eigenvalues --- 0.34598 0.34771 0.34792 0.34795 0.34797 Eigenvalues --- 0.34797 0.34810 0.34823 0.34851 0.34926 Eigenvalues --- 0.35270 0.43629 0.62204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.13286687D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15374 -0.05706 -0.15434 0.05199 0.00568 Iteration 1 RMS(Cart)= 0.00021926 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84276 0.00001 0.00004 0.00002 0.00006 2.84282 R2 2.85190 0.00003 0.00008 0.00006 0.00013 2.85203 R3 2.84180 0.00000 0.00002 -0.00002 -0.00001 2.84180 R4 2.93442 -0.00001 -0.00016 0.00003 -0.00014 2.93428 R5 2.05786 0.00000 -0.00001 0.00001 0.00000 2.05785 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.06083 0.00000 -0.00001 0.00000 -0.00001 2.06082 R9 2.05742 0.00000 0.00000 -0.00001 -0.00001 2.05740 R10 2.05992 0.00000 0.00000 -0.00001 -0.00001 2.05990 R11 2.06128 0.00000 0.00000 0.00001 0.00001 2.06128 R12 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R13 2.06014 0.00000 -0.00001 0.00000 0.00000 2.06014 R14 2.06521 -0.00001 -0.00001 0.00001 0.00000 2.06521 R15 2.06764 0.00001 0.00002 0.00001 0.00003 2.06766 R16 2.59573 0.00003 0.00004 0.00003 0.00008 2.59581 R17 1.82693 -0.00001 -0.00001 -0.00002 -0.00003 1.82690 A1 1.91286 0.00000 -0.00002 0.00003 0.00001 1.91287 A2 1.92221 0.00000 -0.00002 0.00000 -0.00002 1.92218 A3 1.91610 0.00000 0.00003 -0.00002 0.00001 1.91612 A4 1.92230 0.00000 -0.00003 -0.00001 -0.00004 1.92226 A5 1.89790 0.00000 0.00002 0.00000 0.00002 1.89792 A6 1.89220 0.00000 0.00001 0.00001 0.00002 1.89221 A7 1.89666 0.00001 0.00004 0.00003 0.00008 1.89674 A8 1.90355 0.00000 -0.00001 0.00002 0.00001 1.90356 A9 1.90059 0.00000 -0.00002 -0.00001 -0.00003 1.90056 A10 1.93016 -0.00001 0.00000 -0.00001 -0.00001 1.93015 A11 1.91768 -0.00001 -0.00002 -0.00002 -0.00004 1.91764 A12 1.91480 0.00000 0.00000 -0.00001 -0.00001 1.91478 A13 1.89872 0.00000 -0.00001 -0.00003 -0.00004 1.89868 A14 1.89319 0.00000 0.00000 -0.00001 -0.00001 1.89318 A15 1.89755 -0.00001 -0.00001 -0.00004 -0.00005 1.89750 A16 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A17 1.92033 0.00000 0.00001 0.00004 0.00005 1.92038 A18 1.93271 0.00000 0.00001 0.00004 0.00006 1.93277 A19 1.90713 0.00000 -0.00001 0.00001 0.00000 1.90713 A20 1.90463 0.00000 -0.00001 0.00002 0.00001 1.90465 A21 1.90009 0.00000 0.00001 0.00002 0.00003 1.90012 A22 1.92145 0.00000 0.00000 -0.00001 -0.00002 1.92143 A23 1.91579 0.00000 0.00001 -0.00003 -0.00003 1.91577 A24 1.91454 0.00000 0.00001 -0.00001 0.00000 1.91454 A25 1.83246 -0.00001 0.00003 -0.00007 -0.00004 1.83243 A26 1.84937 0.00000 0.00007 0.00000 0.00007 1.84943 A27 1.92930 0.00004 0.00009 0.00003 0.00012 1.92942 A28 1.92563 0.00000 -0.00007 -0.00004 -0.00011 1.92553 A29 1.91750 -0.00002 -0.00011 0.00002 -0.00009 1.91741 A30 2.00113 0.00000 0.00000 0.00005 0.00005 2.00118 A31 1.94509 -0.00001 -0.00011 0.00006 -0.00005 1.94505 D1 1.02752 0.00000 -0.00018 0.00028 0.00010 1.02762 D2 3.13297 0.00000 -0.00016 0.00030 0.00014 3.13312 D3 -1.06107 0.00000 -0.00018 0.00030 0.00012 -1.06095 D4 -3.13823 0.00000 -0.00024 0.00028 0.00004 -3.13819 D5 -1.03278 0.00000 -0.00021 0.00030 0.00009 -1.03270 D6 1.05637 0.00000 -0.00023 0.00029 0.00006 1.05643 D7 -1.05598 0.00000 -0.00022 0.00028 0.00006 -1.05592 D8 1.04947 0.00000 -0.00019 0.00029 0.00010 1.04957 D9 3.13862 0.00000 -0.00021 0.00029 0.00008 3.13869 D10 3.08266 0.00000 -0.00008 0.00027 0.00020 3.08286 D11 -1.11147 0.00000 -0.00009 0.00025 0.00016 -1.11131 D12 0.99144 0.00000 -0.00008 0.00027 0.00019 0.99164 D13 0.96529 0.00000 -0.00003 0.00027 0.00024 0.96553 D14 3.05434 0.00000 -0.00004 0.00024 0.00020 3.05454 D15 -1.12593 0.00000 -0.00003 0.00027 0.00024 -1.12569 D16 -1.10586 0.00000 -0.00004 0.00027 0.00023 -1.10563 D17 0.98319 0.00000 -0.00005 0.00024 0.00019 0.98338 D18 3.08610 0.00000 -0.00004 0.00027 0.00023 3.08633 D19 1.00769 0.00000 0.00016 0.00017 0.00034 1.00803 D20 3.10951 0.00000 0.00015 0.00018 0.00033 3.10984 D21 -1.08449 0.00000 0.00016 0.00019 0.00035 -1.08414 D22 3.11949 0.00000 0.00012 0.00020 0.00031 3.11980 D23 -1.06188 0.00000 0.00010 0.00020 0.00030 -1.06159 D24 1.02730 0.00000 0.00011 0.00021 0.00032 1.02763 D25 -1.08906 0.00000 0.00013 0.00019 0.00032 -1.08873 D26 1.01276 0.00000 0.00012 0.00019 0.00031 1.01307 D27 3.10194 0.00000 0.00013 0.00021 0.00034 3.10228 D28 3.13136 0.00000 -0.00006 0.00035 0.00029 3.13165 D29 -1.11348 -0.00001 -0.00010 0.00028 0.00018 -1.11330 D30 1.06446 0.00001 0.00000 0.00035 0.00035 1.06481 D31 1.03871 0.00000 -0.00007 0.00033 0.00025 1.03897 D32 3.07705 -0.00001 -0.00011 0.00025 0.00014 3.07720 D33 -1.02819 0.00001 -0.00001 0.00033 0.00032 -1.02787 D34 -1.05127 0.00000 -0.00006 0.00034 0.00028 -1.05099 D35 0.98707 -0.00001 -0.00009 0.00027 0.00017 0.98724 D36 -3.11817 0.00001 0.00000 0.00034 0.00035 -3.11783 D37 -1.81331 -0.00001 0.00010 -0.00041 -0.00030 -1.81362 D38 2.45557 -0.00001 0.00007 -0.00035 -0.00028 2.45529 D39 0.27544 0.00001 0.00026 -0.00035 -0.00010 0.27534 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000903 0.000060 NO RMS Displacement 0.000219 0.000040 NO Predicted change in Energy=-1.479168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026185 0.007345 -0.006093 2 6 0 -1.068823 0.906534 0.499383 3 1 0 -0.805570 1.248435 1.499211 4 1 0 -1.176451 1.753719 -0.179956 5 1 0 -2.000928 0.342456 0.534115 6 6 0 0.193458 -1.163182 0.931812 7 1 0 0.947395 -1.836367 0.522328 8 1 0 0.516881 -0.785618 1.900409 9 1 0 -0.761768 -1.681062 1.018760 10 6 0 -0.302464 -0.480926 -1.389942 11 1 0 -0.442047 0.375942 -2.050325 12 1 0 0.515794 -1.104161 -1.752751 13 1 0 -1.220425 -1.067519 -1.348098 14 6 0 1.364433 0.792403 -0.067851 15 1 0 2.099514 0.069867 -0.431086 16 1 0 1.214192 1.585641 -0.806354 17 8 0 1.722550 1.233910 1.182637 18 1 0 1.551436 2.179777 1.285912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504356 0.000000 3 H 2.120862 1.088970 0.000000 4 H 2.127530 1.091242 1.792336 0.000000 5 H 2.124454 1.090050 1.783560 1.783627 0.000000 6 C 1.509231 2.462534 2.671309 3.408958 2.690806 7 H 2.127706 3.404286 3.680107 4.229970 3.666062 8 H 2.122339 2.709375 2.459107 3.693715 3.078745 9 H 2.126478 2.657007 2.968956 3.661503 2.421781 10 C 1.503814 2.466150 3.404557 2.687296 2.695316 11 H 2.129317 2.678691 3.673227 2.436370 3.018370 12 H 2.127435 3.409694 4.225632 3.674895 3.695449 13 H 2.123758 2.707961 3.693632 3.053829 2.477890 14 C 1.552752 2.501103 2.715246 2.718968 3.448256 15 H 2.117362 3.406486 3.681655 3.691933 4.221319 16 H 2.131384 2.716302 3.083631 2.477055 3.698562 17 O 2.407321 2.892365 2.547905 3.245160 3.883240 18 H 2.952140 3.017538 2.543300 3.125966 4.069427 6 7 8 9 10 6 C 0.000000 7 H 1.090539 0.000000 8 H 1.088732 1.785644 0.000000 9 H 1.090053 1.786561 1.792782 0.000000 10 C 2.470213 2.656340 3.404493 2.730042 0.000000 11 H 3.415539 3.666524 4.228128 3.708472 1.090785 12 H 2.704489 2.428660 3.667022 3.105842 1.090687 13 H 2.684438 2.964636 3.694658 2.487734 1.090180 14 C 2.488940 2.726291 2.661305 3.437947 2.479484 15 H 2.647820 2.422830 2.944903 3.654414 2.644291 16 H 3.408687 3.680586 3.665472 4.231644 2.628977 17 O 2.854309 3.234729 2.459131 3.833503 3.695877 18 H 3.625585 4.132474 3.200231 4.508698 4.204341 11 12 13 14 15 11 H 0.000000 12 H 1.787936 0.000000 13 H 1.783976 1.783127 0.000000 14 C 2.714225 2.675076 3.432176 0.000000 15 H 3.029051 2.373459 3.627196 1.092859 0.000000 16 H 2.398742 2.935722 3.641443 1.094160 1.795046 17 O 3.984172 3.941996 4.512460 1.373643 2.025142 18 H 4.284656 4.592415 5.016588 1.947421 2.774922 16 17 18 16 H 0.000000 17 O 2.082841 0.000000 18 H 2.200979 0.966753 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400095 0.009671 -0.002199 2 6 0 0.401071 1.509170 0.118575 3 1 0 -0.456397 1.903315 -0.424798 4 1 0 0.345133 1.781837 1.173721 5 1 0 1.323649 1.897455 -0.313042 6 6 0 0.465160 -0.380978 -1.458544 7 1 0 0.524312 -1.467672 -1.528358 8 1 0 -0.437181 -0.023897 -1.952113 9 1 0 1.352426 0.070516 -1.902535 10 6 0 1.570949 -0.570339 0.742212 11 1 0 1.522024 -0.261325 1.787165 12 1 0 1.536249 -1.658160 0.671206 13 1 0 2.492759 -0.201956 0.291599 14 6 0 -0.905058 -0.566175 0.611004 15 1 0 -0.828918 -1.647642 0.473262 16 1 0 -0.873509 -0.315502 1.675595 17 8 0 -2.004638 -0.086777 -0.058320 18 1 0 -2.456838 0.599481 0.450774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528547 2.6803039 2.6737236 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050632857 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001834 -0.000022 0.000050 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707234 A.U. after 7 cycles NFock= 7 Conv=0.78D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000564 0.000006453 -0.000000770 2 6 -0.000001974 -0.000000741 -0.000002339 3 1 0.000000742 -0.000000877 -0.000000128 4 1 0.000002253 -0.000000071 0.000000416 5 1 0.000000676 -0.000000036 0.000000764 6 6 -0.000001871 -0.000003991 0.000003591 7 1 0.000000124 0.000001064 -0.000000375 8 1 -0.000000071 -0.000000347 -0.000001080 9 1 -0.000000757 0.000000308 -0.000001442 10 6 0.000000111 0.000000722 0.000002504 11 1 0.000000248 0.000000935 -0.000000921 12 1 0.000000306 0.000000005 -0.000000268 13 1 -0.000000496 0.000001338 0.000000178 14 6 -0.000001026 0.000000474 -0.000005042 15 1 -0.000000686 -0.000000819 0.000003395 16 1 0.000000929 -0.000001605 0.000002401 17 8 0.000003960 -0.000009109 -0.000001342 18 1 -0.000001903 0.000006298 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009109 RMS 0.000002361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007269 RMS 0.000001234 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= 3.08D-08 DEPred=-1.48D-08 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.54D-03 DXMaxT set to 3.57D-01 ITU= -1 0 1 1 1 0 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00247 0.00330 0.00428 0.00568 Eigenvalues --- 0.04254 0.04809 0.04929 0.05718 0.05738 Eigenvalues --- 0.05800 0.05847 0.05854 0.05874 0.06138 Eigenvalues --- 0.06430 0.08925 0.13757 0.14376 0.14487 Eigenvalues --- 0.14913 0.15536 0.15893 0.15989 0.16001 Eigenvalues --- 0.16025 0.16031 0.16053 0.16232 0.17567 Eigenvalues --- 0.20394 0.27543 0.29388 0.31430 0.32530 Eigenvalues --- 0.34572 0.34764 0.34784 0.34795 0.34797 Eigenvalues --- 0.34797 0.34809 0.34840 0.34867 0.34903 Eigenvalues --- 0.35204 0.43661 0.63169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.94979155D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98310 0.01368 0.00918 -0.00943 0.00347 Iteration 1 RMS(Cart)= 0.00003961 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 2.84282 0.00000 0.00000 -0.00001 -0.00001 2.84281 R2 2.85203 0.00000 0.00000 0.00001 0.00001 2.85205 R3 2.84180 0.00000 0.00000 -0.00001 -0.00001 2.84179 R4 2.93428 0.00000 -0.00001 0.00000 -0.00001 2.93427 R5 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R9 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R10 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R11 2.06128 0.00000 0.00000 0.00000 0.00000 2.06129 R12 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R13 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R14 2.06521 0.00000 0.00000 0.00000 -0.00001 2.06520 R15 2.06766 0.00000 0.00000 -0.00001 -0.00001 2.06766 R16 2.59581 0.00000 0.00000 -0.00001 0.00000 2.59581 R17 1.82690 0.00001 0.00000 0.00001 0.00001 1.82691 A1 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A2 1.92218 0.00000 0.00000 -0.00001 -0.00001 1.92218 A3 1.91612 0.00000 0.00000 0.00002 0.00002 1.91614 A4 1.92226 0.00000 0.00000 0.00000 -0.00001 1.92225 A5 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A6 1.89221 0.00000 0.00000 -0.00001 -0.00001 1.89221 A7 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 A8 1.90356 0.00000 0.00000 -0.00001 -0.00001 1.90355 A9 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A10 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A11 1.91764 0.00000 0.00000 -0.00001 -0.00001 1.91764 A12 1.91478 0.00000 0.00000 0.00001 0.00002 1.91480 A13 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89867 A14 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A15 1.89750 0.00000 0.00000 0.00000 0.00000 1.89749 A16 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A17 1.92038 0.00000 0.00000 0.00001 0.00001 1.92039 A18 1.93277 0.00000 0.00000 0.00001 0.00001 1.93278 A19 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A20 1.90465 0.00000 0.00000 0.00000 0.00000 1.90464 A21 1.90012 0.00000 0.00000 0.00000 -0.00001 1.90012 A22 1.92143 0.00000 0.00000 0.00000 0.00000 1.92142 A23 1.91577 0.00000 0.00000 0.00000 0.00000 1.91576 A24 1.91454 0.00000 0.00000 0.00000 0.00001 1.91455 A25 1.83243 0.00000 0.00000 0.00000 0.00000 1.83242 A26 1.84943 0.00000 0.00000 0.00001 0.00001 1.84944 A27 1.92942 0.00000 0.00000 0.00001 0.00001 1.92944 A28 1.92553 0.00000 0.00000 0.00001 0.00001 1.92554 A29 1.91741 0.00000 0.00000 -0.00003 -0.00003 1.91738 A30 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A31 1.94505 0.00000 0.00000 -0.00001 -0.00001 1.94503 D1 1.02762 0.00000 -0.00001 0.00000 -0.00001 1.02761 D2 3.13312 0.00000 -0.00001 0.00000 -0.00002 3.13310 D3 -1.06095 0.00000 -0.00001 0.00001 0.00000 -1.06095 D4 -3.13819 0.00000 -0.00001 -0.00001 -0.00002 -3.13821 D5 -1.03270 0.00000 -0.00001 -0.00001 -0.00003 -1.03272 D6 1.05643 0.00000 -0.00001 0.00000 -0.00001 1.05641 D7 -1.05592 0.00000 -0.00001 -0.00001 -0.00003 -1.05595 D8 1.04957 0.00000 -0.00001 -0.00001 -0.00003 1.04954 D9 3.13869 0.00000 -0.00001 0.00000 -0.00001 3.13868 D10 3.08286 0.00000 -0.00002 0.00009 0.00007 3.08293 D11 -1.11131 0.00000 -0.00002 0.00007 0.00005 -1.11126 D12 0.99164 0.00000 -0.00002 0.00009 0.00007 0.99170 D13 0.96553 0.00000 -0.00002 0.00010 0.00008 0.96561 D14 3.05454 0.00000 -0.00002 0.00008 0.00007 3.05461 D15 -1.12569 0.00000 -0.00002 0.00010 0.00008 -1.12561 D16 -1.10563 0.00000 -0.00002 0.00011 0.00010 -1.10554 D17 0.98338 0.00000 -0.00002 0.00010 0.00008 0.98346 D18 3.08633 0.00000 -0.00002 0.00011 0.00009 3.08643 D19 1.00803 0.00000 0.00000 0.00003 0.00004 1.00807 D20 3.10984 0.00000 0.00000 0.00004 0.00004 3.10987 D21 -1.08414 0.00000 0.00000 0.00004 0.00004 -1.08410 D22 3.11980 0.00000 0.00000 0.00003 0.00003 3.11983 D23 -1.06159 0.00000 0.00000 0.00003 0.00003 -1.06156 D24 1.02763 0.00000 0.00000 0.00003 0.00003 1.02765 D25 -1.08873 0.00000 0.00000 0.00002 0.00002 -1.08872 D26 1.01307 0.00000 0.00000 0.00002 0.00002 1.01309 D27 3.10228 0.00000 0.00000 0.00002 0.00002 3.10230 D28 3.13165 0.00000 -0.00003 -0.00003 -0.00005 3.13160 D29 -1.11330 0.00000 -0.00003 -0.00001 -0.00004 -1.11334 D30 1.06481 0.00000 -0.00002 0.00000 -0.00002 1.06479 D31 1.03897 0.00000 -0.00003 -0.00004 -0.00007 1.03890 D32 3.07720 0.00000 -0.00003 -0.00002 -0.00005 3.07715 D33 -1.02787 0.00000 -0.00002 -0.00001 -0.00003 -1.02790 D34 -1.05099 0.00000 -0.00003 -0.00003 -0.00005 -1.05104 D35 0.98724 0.00000 -0.00003 -0.00001 -0.00004 0.98720 D36 -3.11783 0.00000 -0.00002 0.00000 -0.00002 -3.11785 D37 -1.81362 0.00000 -0.00001 0.00015 0.00014 -1.81348 D38 2.45529 0.00000 -0.00001 0.00016 0.00015 2.45545 D39 0.27534 0.00000 -0.00001 0.00017 0.00016 0.27550 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000137 0.000060 NO RMS Displacement 0.000040 0.000040 YES Predicted change in Energy=-6.445537D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026187 0.007355 -0.006086 2 6 0 -1.068823 0.906534 0.499393 3 1 0 -0.805573 1.248413 1.499229 4 1 0 -1.176435 1.753731 -0.179933 5 1 0 -2.000925 0.342452 0.534115 6 6 0 0.193461 -1.163185 0.931812 7 1 0 0.947453 -1.836319 0.522347 8 1 0 0.516827 -0.785622 1.900427 9 1 0 -0.761747 -1.681108 1.018697 10 6 0 -0.302473 -0.480911 -1.389931 11 1 0 -0.442031 0.375957 -2.050322 12 1 0 0.515770 -1.104170 -1.752736 13 1 0 -1.220452 -1.067474 -1.348082 14 6 0 1.364441 0.792393 -0.067864 15 1 0 2.099514 0.069828 -0.431050 16 1 0 1.214223 1.585606 -0.806394 17 8 0 1.722580 1.233931 1.182604 18 1 0 1.551364 2.179785 1.285883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504352 0.000000 3 H 2.120854 1.088969 0.000000 4 H 2.127522 1.091241 1.792336 0.000000 5 H 2.124450 1.090050 1.783557 1.783635 0.000000 6 C 1.509238 2.462535 2.671298 3.408957 2.690806 7 H 2.127701 3.404282 3.680078 4.229959 3.666076 8 H 2.122342 2.709349 2.459065 3.693690 3.078706 9 H 2.126483 2.657040 2.968994 3.661529 2.421813 10 C 1.503811 2.466138 3.404543 2.687290 2.695296 11 H 2.129317 2.678698 3.673235 2.436383 3.018375 12 H 2.127432 3.409684 4.225620 3.674896 3.695424 13 H 2.123751 2.707926 3.693594 3.053801 2.477841 14 C 1.552748 2.501116 2.715271 2.718967 3.448263 15 H 2.117353 3.406488 3.681653 3.691941 4.221311 16 H 2.131384 2.716343 3.083695 2.477089 3.698591 17 O 2.407327 2.892386 2.547944 3.245149 3.883267 18 H 2.952085 3.017468 2.543251 3.125864 4.069362 6 7 8 9 10 6 C 0.000000 7 H 1.090539 0.000000 8 H 1.088731 1.785639 0.000000 9 H 1.090053 1.786566 1.792789 0.000000 10 C 2.470210 2.656361 3.404491 2.729999 0.000000 11 H 3.415542 3.666532 4.228131 3.708452 1.090786 12 H 2.704471 2.428661 3.667025 3.105760 1.090688 13 H 2.684441 2.964699 3.694643 2.487690 1.090180 14 C 2.488941 2.726235 2.661344 3.437949 2.479469 15 H 2.647782 2.422728 2.944907 3.654362 2.644297 16 H 3.408690 3.680529 3.665510 4.231647 2.628949 17 O 2.854342 3.234687 2.459208 3.833562 3.695871 18 H 3.625564 4.132408 3.200246 4.508699 4.204283 11 12 13 14 15 11 H 0.000000 12 H 1.787936 0.000000 13 H 1.783976 1.783131 0.000000 14 C 2.714203 2.675068 3.432162 0.000000 15 H 3.029060 2.373473 3.627199 1.092857 0.000000 16 H 2.398705 2.935693 3.641414 1.094157 1.795050 17 O 3.984152 3.941996 4.512458 1.373641 2.025116 18 H 4.284587 4.592388 5.016515 1.947416 2.774932 16 17 18 16 H 0.000000 17 O 2.082838 0.000000 18 H 2.200986 0.966759 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400089 0.009673 -0.002196 2 6 0 0.401093 1.509161 0.118671 3 1 0 -0.456349 1.903352 -0.424708 4 1 0 0.345121 1.781757 1.173833 5 1 0 1.323690 1.897453 -0.312899 6 6 0 0.465181 -0.380888 -1.458569 7 1 0 0.524241 -1.467582 -1.528437 8 1 0 -0.437116 -0.023709 -1.952146 9 1 0 1.352504 0.070559 -1.902493 10 6 0 1.570923 -0.570396 0.742194 11 1 0 1.521974 -0.261473 1.787175 12 1 0 1.536228 -1.658211 0.671094 13 1 0 2.492741 -0.201966 0.291634 14 6 0 -0.905066 -0.566216 0.610949 15 1 0 -0.828946 -1.647665 0.473078 16 1 0 -0.873520 -0.315657 1.675564 17 8 0 -2.004651 -0.086760 -0.058323 18 1 0 -2.456773 0.599540 0.450794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528462 2.6803037 2.6737212 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9051358455 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 on. 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: "H:\Inorganic Computational\MWT_N(CH3)3(CH2OH)+_OPT_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000006 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707235 A.U. after 6 cycles NFock= 6 Conv=0.78D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001650 0.000001336 -0.000000668 2 6 0.000000604 -0.000000135 -0.000000631 3 1 0.000000340 0.000000244 0.000000452 4 1 0.000000701 0.000000520 0.000000240 5 1 0.000000354 0.000000707 0.000000081 6 6 -0.000000562 -0.000000682 0.000000508 7 1 -0.000000555 -0.000000373 0.000000011 8 1 -0.000000247 -0.000000351 -0.000000186 9 1 -0.000000680 0.000000402 -0.000000659 10 6 0.000000103 -0.000000116 0.000000303 11 1 0.000000283 0.000000390 -0.000000176 12 1 -0.000000457 0.000000096 -0.000000412 13 1 -0.000000417 0.000000713 -0.000000674 14 6 0.000001429 -0.000001124 -0.000000745 15 1 -0.000000292 -0.000000928 0.000000235 16 1 0.000000249 -0.000000338 0.000000843 17 8 0.000000550 -0.000001309 0.000000446 18 1 0.000000247 0.000000947 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001650 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001713 RMS 0.000000321 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.45D-09 DEPred=-6.45D-10 R= 2.25D+00 Trust test= 2.25D+00 RLast= 3.92D-04 DXMaxT set to 3.57D-01 ITU= 0 -1 0 1 1 1 0 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00247 0.00327 0.00401 0.00565 Eigenvalues --- 0.04314 0.04819 0.05014 0.05700 0.05752 Eigenvalues --- 0.05786 0.05843 0.05863 0.05876 0.06054 Eigenvalues --- 0.06641 0.09059 0.13759 0.14444 0.14494 Eigenvalues --- 0.15054 0.15528 0.15885 0.15969 0.15998 Eigenvalues --- 0.16021 0.16028 0.16222 0.16348 0.17692 Eigenvalues --- 0.20401 0.27755 0.29386 0.31421 0.32633 Eigenvalues --- 0.34422 0.34752 0.34781 0.34792 0.34796 Eigenvalues --- 0.34797 0.34799 0.34849 0.34855 0.35039 Eigenvalues --- 0.35196 0.43962 0.61673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.84191715D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.06180 -0.06717 -0.00028 0.00578 -0.00013 Iteration 1 RMS(Cart)= 0.00000894 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 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R2 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R3 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R4 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R5 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05989 R8 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R9 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R10 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R11 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R12 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R13 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R14 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R15 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R16 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A2 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A3 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A4 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A5 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A6 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A7 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A8 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A9 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A10 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A11 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A12 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A13 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A14 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A15 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A16 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A17 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A18 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A19 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A20 1.90464 0.00000 0.00000 0.00000 0.00000 1.90465 A21 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A22 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A23 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A24 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A25 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A26 1.84944 0.00000 0.00000 0.00000 0.00000 1.84943 A27 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A28 1.92554 0.00000 0.00000 0.00000 0.00001 1.92554 A29 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A30 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A31 1.94503 0.00000 0.00000 0.00000 0.00000 1.94504 D1 1.02761 0.00000 0.00000 0.00000 0.00000 1.02761 D2 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D3 -1.06095 0.00000 0.00000 0.00000 0.00000 -1.06094 D4 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D5 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D6 1.05641 0.00000 0.00000 0.00000 0.00000 1.05642 D7 -1.05595 0.00000 0.00000 0.00001 0.00000 -1.05594 D8 1.04954 0.00000 0.00000 0.00001 0.00000 1.04955 D9 3.13868 0.00000 0.00000 0.00001 0.00001 3.13869 D10 3.08293 0.00000 0.00000 0.00001 0.00001 3.08294 D11 -1.11126 0.00000 0.00000 0.00001 0.00001 -1.11125 D12 0.99170 0.00000 0.00000 0.00001 0.00001 0.99172 D13 0.96561 0.00000 0.00000 0.00001 0.00001 0.96562 D14 3.05461 0.00000 0.00000 0.00001 0.00001 3.05462 D15 -1.12561 0.00000 0.00000 0.00001 0.00001 -1.12560 D16 -1.10554 0.00000 0.00000 0.00001 0.00001 -1.10553 D17 0.98346 0.00000 0.00000 0.00001 0.00001 0.98347 D18 3.08643 0.00000 0.00000 0.00001 0.00001 3.08644 D19 1.00807 0.00000 0.00000 0.00002 0.00002 1.00809 D20 3.10987 0.00000 0.00000 0.00001 0.00001 3.10989 D21 -1.08410 0.00000 0.00000 0.00002 0.00002 -1.08408 D22 3.11983 0.00000 0.00000 0.00002 0.00002 3.11984 D23 -1.06156 0.00000 0.00000 0.00002 0.00002 -1.06154 D24 1.02765 0.00000 0.00000 0.00002 0.00002 1.02767 D25 -1.08872 0.00000 0.00000 0.00001 0.00001 -1.08870 D26 1.01309 0.00000 0.00000 0.00001 0.00001 1.01310 D27 3.10230 0.00000 0.00000 0.00002 0.00001 3.10231 D28 3.13160 0.00000 -0.00001 0.00000 -0.00001 3.13159 D29 -1.11334 0.00000 -0.00001 0.00001 0.00000 -1.11335 D30 1.06479 0.00000 -0.00001 0.00000 -0.00001 1.06479 D31 1.03890 0.00000 -0.00001 0.00001 0.00000 1.03890 D32 3.07715 0.00000 -0.00001 0.00001 0.00000 3.07715 D33 -1.02790 0.00000 -0.00001 0.00001 0.00000 -1.02791 D34 -1.05104 0.00000 -0.00001 0.00001 0.00000 -1.05105 D35 0.98720 0.00000 -0.00001 0.00001 0.00000 0.98721 D36 -3.11785 0.00000 -0.00001 0.00001 0.00000 -3.11785 D37 -1.81348 0.00000 0.00001 0.00002 0.00003 -1.81345 D38 2.45545 0.00000 0.00002 0.00001 0.00003 2.45548 D39 0.27550 0.00000 0.00001 0.00001 0.00003 0.27553 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-3.143387D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5038 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5527 -DE/DX = 0.0 ! ! R5 R(2,3) 1.089 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.09 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0901 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -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(14,17) 1.3736 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.5996 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.1326 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.7867 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.1369 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.7428 -DE/DX = 0.0 ! ! A6 A(10,1,14) 108.4154 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6749 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.0656 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.894 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.5898 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.8726 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.7099 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.7855 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.4714 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.7185 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0445 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0302 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.7401 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.2708 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.1281 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8686 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0895 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.7652 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.6954 -DE/DX = 0.0 ! ! A25 A(1,14,15) 104.99 -DE/DX = 0.0 ! ! A26 A(1,14,16) 105.965 -DE/DX = 0.0 ! ! A27 A(1,14,17) 110.5485 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.3252 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.8577 -DE/DX = 0.0 ! ! A30 A(16,14,17) 114.6592 -DE/DX = 0.0 ! ! A31 A(14,17,18) 111.4422 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.8778 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 179.5134 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.7878 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.8064 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -59.1707 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.5281 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.5013 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.1343 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8331 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 176.6386 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.6704 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 56.8205 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 55.3253 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 175.0163 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -64.4928 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -63.3426 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 56.3484 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 176.8393 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 57.7581 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 178.1825 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -62.1144 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 178.7528 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.8228 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 58.8803 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.3788 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 58.0456 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 177.7487 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 179.4272 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -63.7897 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 61.0082 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 59.5246 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 176.3077 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -58.8944 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.2204 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 56.5627 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -178.6394 -DE/DX = 0.0 ! ! D37 D(1,14,17,18) -103.9048 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) 140.6867 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) 15.7849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026187 0.007355 -0.006086 2 6 0 -1.068823 0.906534 0.499393 3 1 0 -0.805573 1.248413 1.499229 4 1 0 -1.176435 1.753731 -0.179933 5 1 0 -2.000925 0.342452 0.534115 6 6 0 0.193461 -1.163185 0.931812 7 1 0 0.947453 -1.836319 0.522347 8 1 0 0.516827 -0.785622 1.900427 9 1 0 -0.761747 -1.681108 1.018697 10 6 0 -0.302473 -0.480911 -1.389931 11 1 0 -0.442031 0.375957 -2.050322 12 1 0 0.515770 -1.104170 -1.752736 13 1 0 -1.220452 -1.067474 -1.348082 14 6 0 1.364441 0.792393 -0.067864 15 1 0 2.099514 0.069828 -0.431050 16 1 0 1.214223 1.585606 -0.806394 17 8 0 1.722580 1.233931 1.182604 18 1 0 1.551364 2.179785 1.285883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504352 0.000000 3 H 2.120854 1.088969 0.000000 4 H 2.127522 1.091241 1.792336 0.000000 5 H 2.124450 1.090050 1.783557 1.783635 0.000000 6 C 1.509238 2.462535 2.671298 3.408957 2.690806 7 H 2.127701 3.404282 3.680078 4.229959 3.666076 8 H 2.122342 2.709349 2.459065 3.693690 3.078706 9 H 2.126483 2.657040 2.968994 3.661529 2.421813 10 C 1.503811 2.466138 3.404543 2.687290 2.695296 11 H 2.129317 2.678698 3.673235 2.436383 3.018375 12 H 2.127432 3.409684 4.225620 3.674896 3.695424 13 H 2.123751 2.707926 3.693594 3.053801 2.477841 14 C 1.552748 2.501116 2.715271 2.718967 3.448263 15 H 2.117353 3.406488 3.681653 3.691941 4.221311 16 H 2.131384 2.716343 3.083695 2.477089 3.698591 17 O 2.407327 2.892386 2.547944 3.245149 3.883267 18 H 2.952085 3.017468 2.543251 3.125864 4.069362 6 7 8 9 10 6 C 0.000000 7 H 1.090539 0.000000 8 H 1.088731 1.785639 0.000000 9 H 1.090053 1.786566 1.792789 0.000000 10 C 2.470210 2.656361 3.404491 2.729999 0.000000 11 H 3.415542 3.666532 4.228131 3.708452 1.090786 12 H 2.704471 2.428661 3.667025 3.105760 1.090688 13 H 2.684441 2.964699 3.694643 2.487690 1.090180 14 C 2.488941 2.726235 2.661344 3.437949 2.479469 15 H 2.647782 2.422728 2.944907 3.654362 2.644297 16 H 3.408690 3.680529 3.665510 4.231647 2.628949 17 O 2.854342 3.234687 2.459208 3.833562 3.695871 18 H 3.625564 4.132408 3.200246 4.508699 4.204283 11 12 13 14 15 11 H 0.000000 12 H 1.787936 0.000000 13 H 1.783976 1.783131 0.000000 14 C 2.714203 2.675068 3.432162 0.000000 15 H 3.029060 2.373473 3.627199 1.092857 0.000000 16 H 2.398705 2.935693 3.641414 1.094157 1.795050 17 O 3.984152 3.941996 4.512458 1.373641 2.025116 18 H 4.284587 4.592388 5.016515 1.947416 2.774932 16 17 18 16 H 0.000000 17 O 2.082838 0.000000 18 H 2.200986 0.966759 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400089 0.009673 -0.002196 2 6 0 0.401093 1.509161 0.118671 3 1 0 -0.456349 1.903352 -0.424708 4 1 0 0.345121 1.781757 1.173833 5 1 0 1.323690 1.897453 -0.312899 6 6 0 0.465181 -0.380888 -1.458569 7 1 0 0.524241 -1.467582 -1.528437 8 1 0 -0.437116 -0.023709 -1.952146 9 1 0 1.352504 0.070559 -1.902493 10 6 0 1.570923 -0.570396 0.742194 11 1 0 1.521974 -0.261473 1.787175 12 1 0 1.536228 -1.658211 0.671094 13 1 0 2.492741 -0.201966 0.291634 14 6 0 -0.905066 -0.566216 0.610949 15 1 0 -0.828946 -1.647665 0.473078 16 1 0 -0.873520 -0.315657 1.675564 17 8 0 -2.004651 -0.086760 -0.058323 18 1 0 -2.456773 0.599540 0.450794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528462 2.6803037 2.6737212 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -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 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01064 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58443 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55180 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962884 0.225054 -0.032504 -0.030478 -0.028515 0.234242 2 C 0.225054 4.942799 0.386634 0.387539 0.392159 -0.046607 3 H -0.032504 0.386634 0.498278 -0.023882 -0.021882 -0.002799 4 H -0.030478 0.387539 -0.023882 0.514768 -0.023187 0.003936 5 H -0.028515 0.392159 -0.021882 -0.023187 0.493681 -0.003365 6 C 0.234242 -0.046607 -0.002799 0.003936 -0.003365 4.938281 7 H -0.030275 0.003874 0.000042 -0.000202 0.000018 0.389072 8 H -0.028623 -0.003006 0.003211 0.000014 -0.000307 0.389122 9 H -0.029292 -0.003240 -0.000539 0.000049 0.003395 0.391115 10 C 0.232368 -0.042114 0.004100 -0.003162 -0.002642 -0.043568 11 H -0.029723 -0.003090 0.000036 0.003267 -0.000388 0.003939 12 H -0.029921 0.004072 -0.000187 0.000004 0.000011 -0.003422 13 H -0.027542 -0.003453 -0.000054 -0.000342 0.002948 -0.002435 14 C 0.165879 -0.033159 -0.003738 -0.002092 0.003679 -0.039805 15 H -0.048969 0.004593 0.000225 -0.000034 -0.000144 -0.004801 16 H -0.039510 -0.005391 0.000187 0.003612 -0.000040 0.004341 17 O -0.062572 -0.000086 0.010584 -0.000482 0.000204 -0.004475 18 H 0.000484 0.001972 0.000198 -0.000044 -0.000018 0.000025 7 8 9 10 11 12 1 N -0.030275 -0.028623 -0.029292 0.232368 -0.029723 -0.029921 2 C 0.003874 -0.003006 -0.003240 -0.042114 -0.003090 0.004072 3 H 0.000042 0.003211 -0.000539 0.004100 0.000036 -0.000187 4 H -0.000202 0.000014 0.000049 -0.003162 0.003267 0.000004 5 H 0.000018 -0.000307 0.003395 -0.002642 -0.000388 0.000011 6 C 0.389072 0.389122 0.391115 -0.043568 0.003939 -0.003422 7 H 0.506170 -0.021558 -0.024009 -0.002715 0.000042 0.003256 8 H -0.021558 0.474006 -0.022301 0.003707 -0.000182 0.000017 9 H -0.024009 -0.022301 0.505070 -0.003290 -0.000009 -0.000320 10 C -0.002715 0.003707 -0.003290 4.920458 0.389137 0.389734 11 H 0.000042 -0.000182 -0.000009 0.389137 0.506252 -0.023641 12 H 0.003256 0.000017 -0.000320 0.389734 -0.023641 0.501421 13 H -0.000520 0.000007 0.003097 0.391297 -0.023206 -0.023139 14 C -0.002217 -0.005796 0.003543 -0.035587 -0.003344 -0.002557 15 H 0.003717 -0.000241 -0.000042 -0.000503 -0.000398 0.004629 16 H -0.000023 0.000336 -0.000158 0.000324 0.003941 -0.000733 17 O -0.000240 0.011014 0.000073 0.002112 0.000026 0.000045 18 H 0.000003 -0.000288 -0.000005 -0.000083 -0.000013 0.000004 13 14 15 16 17 18 1 N -0.027542 0.165879 -0.048969 -0.039510 -0.062572 0.000484 2 C -0.003453 -0.033159 0.004593 -0.005391 -0.000086 0.001972 3 H -0.000054 -0.003738 0.000225 0.000187 0.010584 0.000198 4 H -0.000342 -0.002092 -0.000034 0.003612 -0.000482 -0.000044 5 H 0.002948 0.003679 -0.000144 -0.000040 0.000204 -0.000018 6 C -0.002435 -0.039805 -0.004801 0.004341 -0.004475 0.000025 7 H -0.000520 -0.002217 0.003717 -0.000023 -0.000240 0.000003 8 H 0.000007 -0.005796 -0.000241 0.000336 0.011014 -0.000288 9 H 0.003097 0.003543 -0.000042 -0.000158 0.000073 -0.000005 10 C 0.391297 -0.035587 -0.000503 0.000324 0.002112 -0.000083 11 H -0.023206 -0.003344 -0.000398 0.003941 0.000026 -0.000013 12 H -0.023139 -0.002557 0.004629 -0.000733 0.000045 0.000004 13 H 0.496933 0.002799 -0.000247 -0.000068 -0.000081 0.000003 14 C 0.002799 4.733963 0.402651 0.386352 0.274764 -0.025487 15 H -0.000247 0.402651 0.530545 -0.033450 -0.037692 0.005453 16 H -0.000068 0.386352 -0.033450 0.556291 -0.025108 -0.011227 17 O -0.000081 0.274764 -0.037692 -0.025108 8.022592 0.297591 18 H 0.000003 -0.025487 0.005453 -0.011227 0.297591 0.377019 Mulliken charges: 1 1 N -0.402986 2 C -0.208549 3 H 0.182089 4 H 0.170717 5 H 0.184392 6 C -0.202795 7 H 0.175562 8 H 0.200867 9 H 0.176863 10 C -0.199572 11 H 0.177351 12 H 0.180728 13 H 0.184003 14 C 0.180152 15 H 0.174710 16 H 0.160323 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402986 2 C 0.328650 6 C 0.350497 10 C 0.342511 14 C 0.515186 17 O -0.133858 Electronic spatial extent (au): = 608.4843 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4719 Y= 0.7881 Z= 1.3317 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0472 ZZ= -30.4792 XY= -2.8298 XZ= -3.0420 YZ= 0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3992 ZZ= -0.8311 XY= -2.8298 XZ= -3.0420 YZ= 0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8222 YYY= 1.2219 ZZZ= -0.5296 XYY= -1.6881 XXY= 7.7568 XXZ= 7.8361 XZZ= -0.7808 YZZ= -0.3530 YYZ= 0.6176 XYZ= -1.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2880 YYYY= -175.1762 ZZZZ= -176.0198 XXXY= -22.9175 XXXZ= -16.2110 YYYX= -1.3380 YYYZ= 0.9403 ZZZX= -1.9341 ZZZY= 3.3407 XXYY= -82.0815 XXZZ= -82.6876 YYZZ= -62.6001 XXYZ= -1.0195 YYXZ= -1.2742 ZZXY= -1.5991 N-N= 2.849051358455D+02 E-N=-1.231896383756D+03 KE= 2.866402021693D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|MW T12|09-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||N(CH3)3 (CH2OH)+ Optimization 631G B 3LYP||1,1|N,0.0261865092,0.0073553157,-0.0060864763|C,-1.0688226798,0. 9065336778,0.4993927932|H,-0.8055732506,1.2484128576,1.4992287204|H,-1 .1764352754,1.7537305977,-0.1799332246|H,-2.0009249527,0.3424523325,0. 5341154347|C,0.1934608471,-1.1631848874,0.9318117222|H,0.9474528075,-1 .8363193205,0.5223471142|H,0.5168265801,-0.7856222895,1.900426941|H,-0 .761746937,-1.6811078637,1.0186974121|C,-0.3024727744,-0.4809108369,-1 .3899310496|H,-0.4420305425,0.3759569861,-2.0503218529|H,0.5157698197, -1.1041703822,-1.7527357846|H,-1.2204515021,-1.0674736537,-1.348082324 1|C,1.3644412848,0.7923926212,-0.0678637351|H,2.0995141523,0.069828055 8,-0.4310498198|H,1.2142234267,1.5856056736,-0.8063940263|O,1.72258025 98,1.2339308215,1.1826042188|H,1.5513637973,2.1797854344,1.2858833669| |Version=EM64W-G09RevD.01|State=1-A|HF=-289.3947072|RMSD=7.840e-010|RM SF=6.414e-007|Dipole=-0.5926572,0.1847434,-0.5662451|Quadrupole=-1.693 2744,2.929617,-1.2363426,1.3041009,-0.7602162,1.2181515|PG=C01 [X(C4H1 2N1O1)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 16 minutes 53.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 13:51:08 2015.