Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/389027/Gau-1459666.inp" -scrdir="/scratch/webmo-1704971/389027/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1459667. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jun-2026 ****************************************** ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=413000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C3H9ON 2-methylaminoethanol conformer 3 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 Variables: B1 1.46348 B2 1.52233 B3 1.41937 B4 0.96861 B5 1.46014 B6 1.09118 B7 1.09222 B8 1.10094 B9 1.01575 B10 1.10078 B11 1.09171 B12 1.09397 B13 1.10257 A1 109.48567 A2 111.43581 A3 105.75094 A4 114.06366 A5 109.56459 A6 109.36084 A7 113.71919 A8 109.29392 A9 110.41402 A10 107.27143 A11 107.67028 A12 113.23073 D1 -57.40084 D2 39.91322 D3 169.41567 D4 177.33848 D5 -64.72782 D6 55.89634 D7 -67.64094 D8 -82.3581 D9 160.74247 D10 51.1153 D11 -67.4813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4635 estimate D2E/DX2 ! ! R2 R(1,6) 1.4601 estimate D2E/DX2 ! ! R3 R(1,10) 1.0157 estimate D2E/DX2 ! ! R4 R(2,3) 1.5223 estimate D2E/DX2 ! ! R5 R(2,13) 1.094 estimate D2E/DX2 ! ! R6 R(2,14) 1.1026 estimate D2E/DX2 ! ! R7 R(3,4) 1.4194 estimate D2E/DX2 ! ! R8 R(3,11) 1.1008 estimate D2E/DX2 ! ! R9 R(3,12) 1.0917 estimate D2E/DX2 ! ! R10 R(4,5) 0.9686 estimate D2E/DX2 ! ! R11 R(6,7) 1.0912 estimate D2E/DX2 ! ! R12 R(6,8) 1.0922 estimate D2E/DX2 ! ! R13 R(6,9) 1.1009 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.0637 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.2939 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.5077 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4857 estimate D2E/DX2 ! ! A5 A(1,2,13) 107.6703 estimate D2E/DX2 ! ! A6 A(1,2,14) 113.2307 estimate D2E/DX2 ! ! A7 A(3,2,13) 108.9414 estimate D2E/DX2 ! ! A8 A(3,2,14) 109.9714 estimate D2E/DX2 ! ! A9 A(13,2,14) 107.4189 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.4358 estimate D2E/DX2 ! ! A11 A(2,3,11) 109.774 estimate D2E/DX2 ! ! A12 A(2,3,12) 110.305 estimate D2E/DX2 ! ! A13 A(4,3,11) 110.414 estimate D2E/DX2 ! ! A14 A(4,3,12) 107.2714 estimate D2E/DX2 ! ! A15 A(11,3,12) 107.5377 estimate D2E/DX2 ! ! A16 A(3,4,5) 105.7509 estimate D2E/DX2 ! ! A17 A(1,6,7) 109.5646 estimate D2E/DX2 ! ! A18 A(1,6,8) 109.3608 estimate D2E/DX2 ! ! A19 A(1,6,9) 113.7192 estimate D2E/DX2 ! ! A20 A(7,6,8) 107.7839 estimate D2E/DX2 ! ! A21 A(7,6,9) 108.3788 estimate D2E/DX2 ! ! A22 A(8,6,9) 107.8572 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 169.4157 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 51.1153 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -67.4813 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -67.6409 estimate D2E/DX2 ! ! D5 D(10,1,2,13) 174.0587 estimate D2E/DX2 ! ! D6 D(10,1,2,14) 55.4621 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 177.3385 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -64.7278 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 55.8963 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 54.5115 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 172.4453 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -66.9306 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -57.4008 estimate D2E/DX2 ! ! D14 D(1,2,3,11) 65.2387 estimate D2E/DX2 ! ! D15 D(1,2,3,12) -176.4375 estimate D2E/DX2 ! ! D16 D(13,2,3,4) 60.1054 estimate D2E/DX2 ! ! D17 D(13,2,3,11) -177.2551 estimate D2E/DX2 ! ! D18 D(13,2,3,12) -58.9313 estimate D2E/DX2 ! ! D19 D(14,2,3,4) 177.5866 estimate D2E/DX2 ! ! D20 D(14,2,3,11) -59.7739 estimate D2E/DX2 ! ! D21 D(14,2,3,12) 58.55 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 39.9132 estimate D2E/DX2 ! ! D23 D(11,3,4,5) -82.3581 estimate D2E/DX2 ! ! D24 D(12,3,4,5) 160.7425 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.463481 3 6 0 1.435142 0.000000 1.971287 4 8 0 2.161590 -1.113049 1.473284 5 1 0 1.883758 -1.217131 0.551236 6 6 0 -1.310561 -0.244894 -0.595375 7 1 0 -1.235637 -0.182323 -1.682176 8 1 0 -1.640723 -1.254549 -0.341328 9 1 0 -2.087871 0.458903 -0.259921 10 1 0 0.364698 0.886622 -0.335617 11 1 0 1.930945 0.940638 1.686495 12 1 0 1.451414 -0.063621 3.061025 13 1 0 -0.494173 -0.917765 1.795542 14 1 0 -0.553342 0.848726 1.898371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968606 0.000000 6 C 1.460142 2.452841 3.766512 4.133870 3.530388 7 H 2.095174 3.384553 4.529249 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635937 9 H 2.153452 2.745890 4.195295 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742231 11 H 2.730863 2.159417 1.100784 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795809 13 H 2.076167 1.093967 2.143697 2.682362 2.700458 14 H 2.151822 1.102567 2.163266 3.376406 3.467275 6 7 8 9 10 6 C 0.000000 7 H 1.091176 0.000000 8 H 1.092223 1.763983 0.000000 9 H 1.100940 1.777718 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490736 0.000000 11 H 4.137605 4.757754 4.657008 4.491267 2.558317 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448308 2.942790 2.921526 14 H 2.826333 3.787995 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 0.865084 -0.242102 0.372949 2 6 0 -0.011454 0.762949 -0.229819 3 6 0 -1.452747 0.489150 0.176641 4 8 0 -1.859109 -0.817182 -0.201483 5 1 0 -1.098780 -1.390592 -0.024571 6 6 0 2.231723 -0.225321 -0.140890 7 1 0 2.830539 -0.967691 0.389178 8 1 0 2.224127 -0.496538 -1.198876 9 1 0 2.728301 0.752738 -0.046658 10 1 0 0.879908 -0.113648 1.380432 11 1 0 -1.565984 0.627144 1.262855 12 1 0 -2.125703 1.193365 -0.316362 13 1 0 0.074832 0.670051 -1.316414 14 1 0 0.264905 1.796677 0.036047 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589601 2.6435477 2.3896759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9742228236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 7.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -249.783594366 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0042 ********************************************************************** 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) 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) (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 -- -19.11239 -14.31395 -10.21439 -10.19931 -10.19594 Alpha occ. eigenvalues -- -1.01722 -0.91497 -0.74540 -0.66917 -0.61672 Alpha occ. eigenvalues -- -0.51445 -0.48705 -0.46706 -0.45985 -0.41721 Alpha occ. eigenvalues -- -0.40809 -0.38006 -0.37530 -0.33021 -0.27401 Alpha occ. eigenvalues -- -0.24597 Alpha virt. eigenvalues -- -0.00255 0.01643 0.01916 0.02755 0.04456 Alpha virt. eigenvalues -- 0.05654 0.06062 0.07130 0.07968 0.08566 Alpha virt. eigenvalues -- 0.10714 0.12015 0.12985 0.14566 0.16440 Alpha virt. eigenvalues -- 0.17097 0.17757 0.18734 0.19267 0.19855 Alpha virt. eigenvalues -- 0.21063 0.22352 0.22426 0.23630 0.24516 Alpha virt. eigenvalues -- 0.25022 0.25278 0.25829 0.26896 0.28021 Alpha virt. eigenvalues -- 0.29520 0.32288 0.33663 0.41402 0.42155 Alpha virt. eigenvalues -- 0.43770 0.47494 0.48685 0.50818 0.50996 Alpha virt. eigenvalues -- 0.53122 0.55731 0.56455 0.58649 0.60149 Alpha virt. eigenvalues -- 0.62100 0.64410 0.65351 0.66194 0.66595 Alpha virt. eigenvalues -- 0.69839 0.71254 0.73528 0.75453 0.76228 Alpha virt. eigenvalues -- 0.76850 0.82594 0.86500 0.90298 0.91569 Alpha virt. eigenvalues -- 0.97465 1.00248 1.00870 1.03061 1.04188 Alpha virt. eigenvalues -- 1.06953 1.08791 1.12099 1.14473 1.17135 Alpha virt. eigenvalues -- 1.21998 1.24576 1.25979 1.28809 1.32082 Alpha virt. eigenvalues -- 1.34732 1.38071 1.42438 1.44096 1.45661 Alpha virt. eigenvalues -- 1.49971 1.52611 1.59785 1.64976 1.67767 Alpha virt. eigenvalues -- 1.72883 1.76291 1.77520 1.80717 1.82363 Alpha virt. eigenvalues -- 1.86084 1.88021 1.90710 1.94328 1.98225 Alpha virt. eigenvalues -- 2.02132 2.09104 2.15961 2.16531 2.19193 Alpha virt. eigenvalues -- 2.22368 2.23259 2.26054 2.28912 2.29846 Alpha virt. eigenvalues -- 2.32979 2.35861 2.37598 2.44652 2.45391 Alpha virt. eigenvalues -- 2.52728 2.53097 2.63499 2.67003 2.68734 Alpha virt. eigenvalues -- 2.69002 2.69883 2.74110 2.78911 2.81265 Alpha virt. eigenvalues -- 2.85941 2.92712 2.99749 3.10966 3.18530 Alpha virt. eigenvalues -- 3.25772 3.30818 3.33080 3.34038 3.35533 Alpha virt. eigenvalues -- 3.37245 3.39590 3.46439 3.48675 3.52134 Alpha virt. eigenvalues -- 3.54937 3.57494 3.59206 3.63528 3.67899 Alpha virt. eigenvalues -- 3.79773 3.92747 4.15852 4.18336 4.21793 Alpha virt. eigenvalues -- 4.23143 4.24686 4.47359 4.89754 4.97976 Alpha virt. eigenvalues -- 5.05407 5.10958 5.16743 5.20254 5.32129 Alpha virt. eigenvalues -- 5.40760 5.46340 5.76358 6.89624 7.02058 Alpha virt. eigenvalues -- 7.06008 7.17241 7.33797 23.89959 23.94216 Alpha virt. eigenvalues -- 24.06710 35.58061 49.96417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.791766 0.228652 -0.052000 -0.001366 0.018962 0.295028 2 C 0.228652 5.089726 0.254492 -0.012011 -0.034855 -0.149041 3 C -0.052000 0.254492 4.900404 0.202105 0.003903 0.009735 4 O -0.001366 -0.012011 0.202105 8.086094 0.286745 -0.002812 5 H 0.018962 -0.034855 0.003903 0.286745 0.432686 0.001106 6 C 0.295028 -0.149041 0.009735 -0.002812 0.001106 4.837030 7 H -0.035428 0.012069 0.000054 0.000082 0.000104 0.405277 8 H -0.045866 -0.018504 0.001124 -0.000435 0.000246 0.432689 9 H -0.068463 -0.000710 -0.000786 -0.000059 -0.000161 0.421230 10 H 0.346909 -0.026218 -0.009753 -0.003556 -0.000235 -0.024834 11 H -0.023284 -0.001403 0.385442 -0.055386 -0.003032 -0.001430 12 H 0.015190 -0.069706 0.454596 -0.055478 0.008089 0.000673 13 H -0.062751 0.437990 -0.043065 -0.007359 0.000217 0.003368 14 H -0.057144 0.418972 -0.052856 0.007484 -0.000238 0.000982 7 8 9 10 11 12 1 N -0.035428 -0.045866 -0.068463 0.346909 -0.023284 0.015190 2 C 0.012069 -0.018504 -0.000710 -0.026218 -0.001403 -0.069706 3 C 0.000054 0.001124 -0.000786 -0.009753 0.385442 0.454596 4 O 0.000082 -0.000435 -0.000059 -0.003556 -0.055386 -0.055478 5 H 0.000104 0.000246 -0.000161 -0.000235 -0.003032 0.008089 6 C 0.405277 0.432689 0.421230 -0.024834 -0.001430 0.000673 7 H 0.568897 -0.022706 -0.036557 -0.005803 0.000062 0.000013 8 H -0.022706 0.568623 -0.045488 0.008065 -0.000040 0.000018 9 H -0.036557 -0.045488 0.626729 -0.005870 0.000023 -0.000021 10 H -0.005803 0.008065 -0.005870 0.521024 0.007870 -0.000904 11 H 0.000062 -0.000040 0.000023 0.007870 0.654235 -0.052131 12 H 0.000013 0.000018 -0.000021 -0.000904 -0.052131 0.599834 13 H 0.000428 0.007565 -0.003276 0.010211 0.007575 -0.005987 14 H -0.000543 -0.002532 0.013421 -0.010324 -0.004060 -0.002022 13 14 1 N -0.062751 -0.057144 2 C 0.437990 0.418972 3 C -0.043065 -0.052856 4 O -0.007359 0.007484 5 H 0.000217 -0.000238 6 C 0.003368 0.000982 7 H 0.000428 -0.000543 8 H 0.007565 -0.002532 9 H -0.003276 0.013421 10 H 0.010211 -0.010324 11 H 0.007575 -0.004060 12 H -0.005987 -0.002022 13 H 0.592275 -0.048587 14 H -0.048587 0.647299 Mulliken charges: 1 1 N -0.350204 2 C -0.129454 3 C -0.053393 4 O -0.444049 5 H 0.286464 6 C -0.228999 7 H 0.114054 8 H 0.117241 9 H 0.099987 10 H 0.193418 11 H 0.085559 12 H 0.107836 13 H 0.111395 14 H 0.090147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156786 2 C 0.072087 3 C 0.140002 4 O -0.157585 6 C 0.102283 Electronic spatial extent (au): = 553.3760 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3491 Y= 1.4218 Z= 0.9015 Tot= 2.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7436 YY= -32.9849 ZZ= -31.4776 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0082 YY= 0.7504 ZZ= 2.2578 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8978 YYY= -5.3040 ZZZ= 2.9624 XYY= -1.5988 XXY= 5.6096 XXZ= 2.5615 XZZ= 0.9920 YZZ= -0.8501 YYZ= 0.1893 XYZ= 1.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.5041 YYYY= -124.4147 ZZZZ= -67.8426 XXXY= -22.3119 XXXZ= 2.2802 YYYX= 5.9670 YYYZ= 0.8409 ZZZX= 2.3561 ZZZY= -0.2008 XXYY= -112.8637 XXZZ= -101.2680 YYZZ= -35.2115 XXYZ= -3.4251 YYXZ= 1.9954 ZZXY= -1.4032 N-N= 1.919742228236D+02 E-N=-9.670643835412D+02 KE= 2.487421730714D+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 0.000015791 0.000011037 0.000071341 2 6 0.000004438 -0.000028019 -0.000062992 3 6 0.000042540 -0.000089427 -0.000036950 4 8 -0.000052241 0.000070865 -0.000001148 5 1 0.000017600 -0.000023170 0.000020462 6 6 0.000005226 0.000005948 -0.000006554 7 1 0.000001983 -0.000001280 -0.000001481 8 1 0.000005248 0.000003423 0.000001926 9 1 -0.000001597 0.000001062 -0.000002153 10 1 -0.000018216 -0.000004423 -0.000020424 11 1 0.000000958 0.000028157 0.000005151 12 1 0.000012508 0.000008665 0.000005991 13 1 -0.000028572 0.000017841 0.000000585 14 1 -0.000005667 -0.000000679 0.000026246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089427 RMS 0.000028578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062663 RMS 0.000016698 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00471 0.00852 0.00896 0.01436 0.02700 Eigenvalues --- 0.04480 0.04983 0.05672 0.05861 0.07056 Eigenvalues --- 0.07589 0.08936 0.11342 0.11585 0.12551 Eigenvalues --- 0.13907 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21901 0.22019 0.23353 0.30143 0.33400 Eigenvalues --- 0.33578 0.33596 0.34358 0.34557 0.34615 Eigenvalues --- 0.34677 0.36532 0.36947 0.42555 0.45024 Eigenvalues --- 0.53663 RFO step: Lambda=-1.11807773D-07 EMin= 4.70510094D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040187 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76558 -0.00004 0.00000 -0.00011 -0.00011 2.76546 R2 2.75927 -0.00001 0.00000 -0.00002 -0.00002 2.75925 R3 1.91948 -0.00000 0.00000 -0.00001 -0.00001 1.91948 R4 2.87679 0.00002 0.00000 0.00006 0.00006 2.87685 R5 2.06730 -0.00000 0.00000 -0.00001 -0.00001 2.06729 R6 2.08355 0.00001 0.00000 0.00004 0.00004 2.08359 R7 2.68222 -0.00006 0.00000 -0.00015 -0.00015 2.68207 R8 2.08018 0.00002 0.00000 0.00007 0.00007 2.08025 R9 2.06304 0.00001 0.00000 0.00002 0.00002 2.06306 R10 1.83040 -0.00002 0.00000 -0.00004 -0.00004 1.83036 R11 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 R12 2.06400 -0.00000 0.00000 -0.00001 -0.00001 2.06399 R13 2.08047 0.00000 0.00000 0.00000 0.00000 2.08048 A1 1.99079 0.00002 0.00000 0.00012 0.00012 1.99091 A2 1.90754 0.00001 0.00000 0.00020 0.00020 1.90774 A3 1.91127 -0.00002 0.00000 -0.00013 -0.00013 1.91114 A4 1.91089 -0.00003 0.00000 -0.00011 -0.00011 1.91077 A5 1.87920 0.00000 0.00000 0.00006 0.00006 1.87926 A6 1.97625 0.00002 0.00000 0.00011 0.00011 1.97636 A7 1.90139 0.00003 0.00000 0.00024 0.00024 1.90163 A8 1.91936 -0.00000 0.00000 -0.00009 -0.00009 1.91928 A9 1.87481 -0.00002 0.00000 -0.00020 -0.00020 1.87461 A10 1.94492 0.00002 0.00000 0.00013 0.00013 1.94505 A11 1.91592 -0.00002 0.00000 -0.00011 -0.00011 1.91581 A12 1.92519 0.00001 0.00000 0.00007 0.00007 1.92525 A13 1.92709 0.00001 0.00000 0.00012 0.00012 1.92721 A14 1.87224 -0.00001 0.00000 -0.00006 -0.00006 1.87218 A15 1.87689 -0.00001 0.00000 -0.00015 -0.00015 1.87674 A16 1.84570 0.00005 0.00000 0.00031 0.00031 1.84601 A17 1.91226 -0.00000 0.00000 -0.00002 -0.00002 1.91224 A18 1.90871 -0.00001 0.00000 -0.00006 -0.00006 1.90865 A19 1.98477 0.00001 0.00000 0.00005 0.00005 1.98482 A20 1.88118 0.00000 0.00000 -0.00000 -0.00000 1.88118 A21 1.89157 0.00000 0.00000 0.00001 0.00001 1.89158 A22 1.88246 0.00000 0.00000 0.00002 0.00002 1.88248 D1 2.95686 0.00001 0.00000 -0.00040 -0.00040 2.95646 D2 0.89213 -0.00001 0.00000 -0.00066 -0.00066 0.89147 D3 -1.17777 -0.00000 0.00000 -0.00052 -0.00052 -1.17829 D4 -1.18056 0.00000 0.00000 -0.00033 -0.00033 -1.18089 D5 3.03790 -0.00002 0.00000 -0.00059 -0.00059 3.03731 D6 0.96800 -0.00001 0.00000 -0.00045 -0.00045 0.96755 D7 3.09514 0.00001 0.00000 0.00030 0.00030 3.09544 D8 -1.12971 0.00001 0.00000 0.00025 0.00025 -1.12946 D9 0.97558 0.00001 0.00000 0.00026 0.00026 0.97584 D10 0.95141 -0.00000 0.00000 0.00004 0.00004 0.95145 D11 3.00974 -0.00001 0.00000 -0.00000 -0.00000 3.00974 D12 -1.16816 -0.00001 0.00000 0.00001 0.00001 -1.16815 D13 -1.00183 -0.00000 0.00000 -0.00055 -0.00055 -1.00239 D14 1.13863 0.00001 0.00000 -0.00039 -0.00039 1.13824 D15 -3.07941 -0.00001 0.00000 -0.00060 -0.00060 -3.08002 D16 1.04904 -0.00000 0.00000 -0.00041 -0.00041 1.04862 D17 -3.09369 0.00001 0.00000 -0.00025 -0.00025 -3.09394 D18 -1.02854 -0.00000 0.00000 -0.00046 -0.00046 -1.02901 D19 3.09947 -0.00001 0.00000 -0.00056 -0.00056 3.09891 D20 -1.04325 0.00000 0.00000 -0.00040 -0.00040 -1.04365 D21 1.02189 -0.00001 0.00000 -0.00061 -0.00061 1.02128 D22 0.69662 -0.00001 0.00000 -0.00031 -0.00031 0.69631 D23 -1.43742 -0.00001 0.00000 -0.00034 -0.00034 -1.43776 D24 2.80549 0.00001 0.00000 -0.00019 -0.00019 2.80530 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-5.590369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4635 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4601 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0157 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R5 R(2,13) 1.094 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1026 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4194 -DE/DX = -0.0001 ! ! R8 R(3,11) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9686 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.0637 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2939 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5077 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.4857 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.6703 -DE/DX = 0.0 ! ! A6 A(1,2,14) 113.2307 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.9414 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.9714 -DE/DX = 0.0 ! ! A9 A(13,2,14) 107.4189 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.4358 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.774 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.305 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.414 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.2714 -DE/DX = 0.0 ! ! A15 A(11,3,12) 107.5377 -DE/DX = 0.0 ! ! A16 A(3,4,5) 105.7509 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5646 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3608 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7192 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7839 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3788 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.8572 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 169.4157 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 51.1153 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -67.4813 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -67.6409 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) 174.0587 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 55.4621 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 177.3385 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.7278 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.8963 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.5115 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4453 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.9306 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -57.4008 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 65.2387 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) -176.4375 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 60.1054 -DE/DX = 0.0 ! ! D17 D(13,2,3,11) -177.2551 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -58.9313 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 177.5866 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) -59.7739 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 58.55 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 39.9132 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -82.3581 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) 160.7425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.463481 3 6 0 1.435142 0.000000 1.971287 4 8 0 2.161590 -1.113049 1.473284 5 1 0 1.883758 -1.217131 0.551236 6 6 0 -1.310561 -0.244894 -0.595375 7 1 0 -1.235637 -0.182323 -1.682176 8 1 0 -1.640723 -1.254549 -0.341328 9 1 0 -2.087871 0.458903 -0.259921 10 1 0 0.364698 0.886622 -0.335617 11 1 0 1.930945 0.940638 1.686495 12 1 0 1.451414 -0.063621 3.061025 13 1 0 -0.494173 -0.917765 1.795542 14 1 0 -0.553342 0.848726 1.898371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968606 0.000000 6 C 1.460142 2.452841 3.766512 4.133870 3.530388 7 H 2.095174 3.384553 4.529249 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635937 9 H 2.153452 2.745890 4.195295 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742231 11 H 2.730863 2.159417 1.100784 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795809 13 H 2.076167 1.093967 2.143697 2.682362 2.700458 14 H 2.151822 1.102567 2.163266 3.376406 3.467275 6 7 8 9 10 6 C 0.000000 7 H 1.091176 0.000000 8 H 1.092223 1.763983 0.000000 9 H 1.100940 1.777718 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490736 0.000000 11 H 4.137605 4.757754 4.657008 4.491267 2.558317 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448308 2.942790 2.921526 14 H 2.826333 3.787995 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 0.865084 -0.242102 0.372949 2 6 0 -0.011454 0.762949 -0.229819 3 6 0 -1.452747 0.489150 0.176641 4 8 0 -1.859109 -0.817182 -0.201483 5 1 0 -1.098780 -1.390592 -0.024571 6 6 0 2.231723 -0.225321 -0.140890 7 1 0 2.830539 -0.967691 0.389178 8 1 0 2.224127 -0.496538 -1.198876 9 1 0 2.728301 0.752738 -0.046658 10 1 0 0.879908 -0.113648 1.380432 11 1 0 -1.565984 0.627144 1.262855 12 1 0 -2.125703 1.193365 -0.316362 13 1 0 0.074832 0.670051 -1.316414 14 1 0 0.264905 1.796677 0.036047 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589601 2.6435477 2.3896759 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 H,3,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,2,B13,1,A12,6,D11,0 Variables: B1=1.46348066 B2=1.52233411 B3=1.41936998 B4=0.96860555 B5=1.46014187 B6=1.09117639 B7=1.09222259 B8=1.10093996 B9=1.0157471 B10=1.10078418 B11=1.09171448 B12=1.09396701 B13=1.10256661 A1=109.4856656 A2=111.4358143 A3=105.750943 A4=114.0636567 A5=109.5645899 A6=109.3608356 A7=113.7191944 A8=109.2939223 A9=110.4140231 A10=107.2714329 A11=107.6702773 A12=113.2307299 D1=-57.40083721 D2=39.91322168 D3=169.4156709 D4=177.3384751 D5=-64.72781942 D6=55.89634198 D7=-67.64093919 D8=-82.3581001 D9=160.7424735 D10=51.11529931 D11=-67.48130129 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\23-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413\\C3H9ON 2-me thylaminoethanol conformer 3\\0,1\N,0.,0.,0.\C,0.,0.,1.463480659\C,1.4 351423827,0.,1.9712871947\O,2.1615901017,-1.1130489784,1.4732843713\H, 1.8837581671,-1.2171310529,0.551236078\C,-1.3105609859,-0.2448938369,- 0.5953748303\H,-1.235636636,-0.1823228586,-1.6821761542\H,-1.640722520 9,-1.2545491489,-0.3413281681\H,-2.0878705458,0.4589027312,-0.25992136 76\H,0.3646982509,0.8866218819,-0.335617344\H,1.9309446366,0.940637810 2,1.6864952524\H,1.4514136085,-0.0636213152,3.0610248131\H,-0.49417304 52,-0.917764683,1.7955421128\H,-0.5533416163,0.8487262824,1.8983713226 \\Version=ES64L-G16RevC.01\State=1-A\HF=-249.7835944\RMSD=2.132e-09\RM SF=2.858e-05\Dipole=-0.8227926,0.7185601,-0.315486\Quadrupole=-2.32775 13,0.562504,1.7652473,2.14539,-0.9912307,0.5829994\PG=C01 [X(C3H9N1O1) ]\\@ The archive entry for this job was punched. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 1 minutes 36.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 36.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 23 16:11:15 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=413000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/389027/Gau-1459667.chk" --------------------------------------- C3H9ON 2-methylaminoethanol conformer 3 --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. C,0,0.,0.,1.463480659 C,0,1.4351423827,0.,1.9712871947 O,0,2.1615901017,-1.1130489784,1.4732843713 H,0,1.8837581671,-1.2171310529,0.551236078 C,0,-1.3105609859,-0.2448938369,-0.5953748303 H,0,-1.235636636,-0.1823228586,-1.6821761542 H,0,-1.6407225209,-1.2545491489,-0.3413281681 H,0,-2.0878705458,0.4589027312,-0.2599213676 H,0,0.3646982509,0.8866218819,-0.335617344 H,0,1.9309446366,0.9406378102,1.6864952524 H,0,1.4514136085,-0.0636213152,3.0610248131 H,0,-0.4941730452,-0.917764683,1.7955421128 H,0,-0.5533416163,0.8487262824,1.8983713226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4635 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4601 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0157 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5223 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.094 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1026 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4194 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(4,5) 0.9686 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.1009 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.0637 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.2939 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 109.5077 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.4857 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 107.6703 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 113.2307 calculate D2E/DX2 analytically ! ! A7 A(3,2,13) 108.9414 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.9714 calculate D2E/DX2 analytically ! ! A9 A(13,2,14) 107.4189 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.4358 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 109.774 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 110.305 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 110.414 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 107.2714 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 107.5377 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 105.7509 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 109.5646 calculate D2E/DX2 analytically ! ! A18 A(1,6,8) 109.3608 calculate D2E/DX2 analytically ! ! A19 A(1,6,9) 113.7192 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 107.7839 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 108.3788 calculate D2E/DX2 analytically ! ! A22 A(8,6,9) 107.8572 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 169.4157 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 51.1153 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -67.4813 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -67.6409 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,13) 174.0587 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,14) 55.4621 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 177.3385 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -64.7278 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) 55.8963 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) 54.5115 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,8) 172.4453 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,9) -66.9306 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -57.4008 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) 65.2387 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) -176.4375 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) 60.1054 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,11) -177.2551 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) -58.9313 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,4) 177.5866 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,11) -59.7739 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,12) 58.55 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 39.9132 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,5) -82.3581 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,5) 160.7425 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.463481 3 6 0 1.435142 0.000000 1.971287 4 8 0 2.161590 -1.113049 1.473284 5 1 0 1.883758 -1.217131 0.551236 6 6 0 -1.310561 -0.244894 -0.595375 7 1 0 -1.235637 -0.182323 -1.682176 8 1 0 -1.640723 -1.254549 -0.341328 9 1 0 -2.087871 0.458903 -0.259921 10 1 0 0.364698 0.886622 -0.335617 11 1 0 1.930945 0.940638 1.686495 12 1 0 1.451414 -0.063621 3.061025 13 1 0 -0.494173 -0.917765 1.795542 14 1 0 -0.553342 0.848726 1.898371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968606 0.000000 6 C 1.460142 2.452841 3.766512 4.133870 3.530388 7 H 2.095174 3.384553 4.529249 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635937 9 H 2.153452 2.745890 4.195295 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742231 11 H 2.730863 2.159417 1.100784 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795809 13 H 2.076167 1.093967 2.143697 2.682362 2.700458 14 H 2.151822 1.102567 2.163266 3.376406 3.467275 6 7 8 9 10 6 C 0.000000 7 H 1.091176 0.000000 8 H 1.092223 1.763983 0.000000 9 H 1.100940 1.777718 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490736 0.000000 11 H 4.137605 4.757754 4.657008 4.491267 2.558317 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448308 2.942790 2.921526 14 H 2.826333 3.787995 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 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 0.865084 -0.242102 0.372949 2 6 0 -0.011454 0.762949 -0.229819 3 6 0 -1.452747 0.489150 0.176641 4 8 0 -1.859109 -0.817182 -0.201483 5 1 0 -1.098780 -1.390592 -0.024571 6 6 0 2.231723 -0.225321 -0.140890 7 1 0 2.830539 -0.967691 0.389178 8 1 0 2.224127 -0.496538 -1.198876 9 1 0 2.728301 0.752738 -0.046658 10 1 0 0.879908 -0.113648 1.380432 11 1 0 -1.565984 0.627144 1.262855 12 1 0 -2.125703 1.193365 -0.316362 13 1 0 0.074832 0.670051 -1.316414 14 1 0 0.264905 1.796677 0.036047 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589601 2.6435477 2.3896759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9742228236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 7.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-1704971/389027/Gau-1459667.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -249.783594366 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.24672151D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.84D-15 2.22D-09 XBig12= 3.36D+01 1.74D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.84D-15 2.22D-09 XBig12= 2.40D+00 3.71D-01. 42 vectors produced by pass 2 Test12= 7.84D-15 2.22D-09 XBig12= 3.66D-02 3.88D-02. 42 vectors produced by pass 3 Test12= 7.84D-15 2.22D-09 XBig12= 1.10D-04 2.24D-03. 42 vectors produced by pass 4 Test12= 7.84D-15 2.22D-09 XBig12= 1.53D-07 6.26D-05. 21 vectors produced by pass 5 Test12= 7.84D-15 2.22D-09 XBig12= 1.86D-10 1.86D-06. 3 vectors produced by pass 6 Test12= 7.84D-15 2.22D-09 XBig12= 1.99D-13 5.67D-08. 2 vectors produced by pass 7 Test12= 7.84D-15 2.22D-09 XBig12= 2.08D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 53.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) (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 -- -19.11239 -14.31395 -10.21439 -10.19931 -10.19594 Alpha occ. eigenvalues -- -1.01722 -0.91497 -0.74540 -0.66917 -0.61672 Alpha occ. eigenvalues -- -0.51445 -0.48705 -0.46706 -0.45985 -0.41721 Alpha occ. eigenvalues -- -0.40809 -0.38006 -0.37530 -0.33021 -0.27401 Alpha occ. eigenvalues -- -0.24597 Alpha virt. eigenvalues -- -0.00255 0.01643 0.01916 0.02755 0.04456 Alpha virt. eigenvalues -- 0.05654 0.06062 0.07130 0.07968 0.08566 Alpha virt. eigenvalues -- 0.10714 0.12015 0.12985 0.14566 0.16440 Alpha virt. eigenvalues -- 0.17097 0.17757 0.18734 0.19267 0.19855 Alpha virt. eigenvalues -- 0.21063 0.22352 0.22426 0.23630 0.24516 Alpha virt. eigenvalues -- 0.25022 0.25278 0.25829 0.26896 0.28021 Alpha virt. eigenvalues -- 0.29520 0.32288 0.33663 0.41402 0.42155 Alpha virt. eigenvalues -- 0.43770 0.47494 0.48685 0.50818 0.50996 Alpha virt. eigenvalues -- 0.53122 0.55731 0.56455 0.58649 0.60149 Alpha virt. eigenvalues -- 0.62100 0.64410 0.65351 0.66194 0.66595 Alpha virt. eigenvalues -- 0.69839 0.71254 0.73528 0.75453 0.76228 Alpha virt. eigenvalues -- 0.76850 0.82594 0.86500 0.90298 0.91569 Alpha virt. eigenvalues -- 0.97465 1.00248 1.00870 1.03061 1.04188 Alpha virt. eigenvalues -- 1.06953 1.08791 1.12099 1.14473 1.17135 Alpha virt. eigenvalues -- 1.21998 1.24576 1.25979 1.28809 1.32082 Alpha virt. eigenvalues -- 1.34732 1.38071 1.42438 1.44096 1.45661 Alpha virt. eigenvalues -- 1.49971 1.52611 1.59785 1.64976 1.67767 Alpha virt. eigenvalues -- 1.72883 1.76291 1.77520 1.80717 1.82363 Alpha virt. eigenvalues -- 1.86084 1.88021 1.90710 1.94328 1.98225 Alpha virt. eigenvalues -- 2.02132 2.09104 2.15961 2.16531 2.19193 Alpha virt. eigenvalues -- 2.22368 2.23259 2.26054 2.28912 2.29846 Alpha virt. eigenvalues -- 2.32979 2.35861 2.37598 2.44652 2.45391 Alpha virt. eigenvalues -- 2.52728 2.53097 2.63499 2.67003 2.68734 Alpha virt. eigenvalues -- 2.69002 2.69883 2.74110 2.78911 2.81265 Alpha virt. eigenvalues -- 2.85941 2.92712 2.99749 3.10966 3.18530 Alpha virt. eigenvalues -- 3.25772 3.30818 3.33080 3.34038 3.35533 Alpha virt. eigenvalues -- 3.37245 3.39590 3.46439 3.48675 3.52134 Alpha virt. eigenvalues -- 3.54937 3.57494 3.59206 3.63528 3.67899 Alpha virt. eigenvalues -- 3.79773 3.92747 4.15852 4.18336 4.21793 Alpha virt. eigenvalues -- 4.23143 4.24686 4.47359 4.89754 4.97976 Alpha virt. eigenvalues -- 5.05407 5.10958 5.16743 5.20254 5.32129 Alpha virt. eigenvalues -- 5.40760 5.46340 5.76358 6.89624 7.02058 Alpha virt. eigenvalues -- 7.06008 7.17241 7.33797 23.89959 23.94216 Alpha virt. eigenvalues -- 24.06710 35.58061 49.96417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.791766 0.228652 -0.052000 -0.001366 0.018962 0.295028 2 C 0.228652 5.089726 0.254492 -0.012011 -0.034855 -0.149041 3 C -0.052000 0.254492 4.900403 0.202105 0.003903 0.009735 4 O -0.001366 -0.012011 0.202105 8.086095 0.286745 -0.002812 5 H 0.018962 -0.034855 0.003903 0.286745 0.432686 0.001106 6 C 0.295028 -0.149041 0.009735 -0.002812 0.001106 4.837030 7 H -0.035428 0.012069 0.000054 0.000082 0.000104 0.405277 8 H -0.045866 -0.018504 0.001124 -0.000435 0.000246 0.432689 9 H -0.068463 -0.000710 -0.000786 -0.000059 -0.000161 0.421230 10 H 0.346909 -0.026218 -0.009753 -0.003556 -0.000235 -0.024834 11 H -0.023284 -0.001403 0.385442 -0.055386 -0.003032 -0.001430 12 H 0.015190 -0.069706 0.454596 -0.055478 0.008089 0.000673 13 H -0.062751 0.437990 -0.043065 -0.007359 0.000217 0.003368 14 H -0.057144 0.418972 -0.052856 0.007484 -0.000238 0.000982 7 8 9 10 11 12 1 N -0.035428 -0.045866 -0.068463 0.346909 -0.023284 0.015190 2 C 0.012069 -0.018504 -0.000710 -0.026218 -0.001403 -0.069706 3 C 0.000054 0.001124 -0.000786 -0.009753 0.385442 0.454596 4 O 0.000082 -0.000435 -0.000059 -0.003556 -0.055386 -0.055478 5 H 0.000104 0.000246 -0.000161 -0.000235 -0.003032 0.008089 6 C 0.405277 0.432689 0.421230 -0.024834 -0.001430 0.000673 7 H 0.568897 -0.022706 -0.036557 -0.005803 0.000062 0.000013 8 H -0.022706 0.568623 -0.045488 0.008065 -0.000040 0.000018 9 H -0.036557 -0.045488 0.626729 -0.005870 0.000023 -0.000021 10 H -0.005803 0.008065 -0.005870 0.521024 0.007870 -0.000904 11 H 0.000062 -0.000040 0.000023 0.007870 0.654236 -0.052131 12 H 0.000013 0.000018 -0.000021 -0.000904 -0.052131 0.599834 13 H 0.000428 0.007565 -0.003276 0.010211 0.007575 -0.005987 14 H -0.000543 -0.002532 0.013421 -0.010324 -0.004060 -0.002022 13 14 1 N -0.062751 -0.057144 2 C 0.437990 0.418972 3 C -0.043065 -0.052856 4 O -0.007359 0.007484 5 H 0.000217 -0.000238 6 C 0.003368 0.000982 7 H 0.000428 -0.000543 8 H 0.007565 -0.002532 9 H -0.003276 0.013421 10 H 0.010211 -0.010324 11 H 0.007575 -0.004060 12 H -0.005987 -0.002022 13 H 0.592275 -0.048587 14 H -0.048587 0.647299 Mulliken charges: 1 1 N -0.350204 2 C -0.129455 3 C -0.053393 4 O -0.444049 5 H 0.286464 6 C -0.228999 7 H 0.114054 8 H 0.117241 9 H 0.099987 10 H 0.193418 11 H 0.085559 12 H 0.107835 13 H 0.111395 14 H 0.090147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156786 2 C 0.072087 3 C 0.140002 4 O -0.157585 6 C 0.102283 APT charges: 1 1 N -0.547039 2 C 0.312789 3 C 0.473219 4 O -0.636555 5 H 0.295948 6 C 0.352146 7 H -0.022477 8 H -0.016870 9 H -0.086677 10 H 0.111937 11 H -0.083423 12 H -0.032212 13 H -0.025532 14 H -0.095254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.435102 2 C 0.192003 3 C 0.357584 4 O -0.340607 6 C 0.226122 Electronic spatial extent (au): = 553.3760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3491 Y= 1.4218 Z= 0.9015 Tot= 2.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7436 YY= -32.9849 ZZ= -31.4776 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0082 YY= 0.7504 ZZ= 2.2578 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8978 YYY= -5.3040 ZZZ= 2.9624 XYY= -1.5988 XXY= 5.6096 XXZ= 2.5615 XZZ= 0.9921 YZZ= -0.8501 YYZ= 0.1893 XYZ= 1.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.5041 YYYY= -124.4147 ZZZZ= -67.8426 XXXY= -22.3119 XXXZ= 2.2802 YYYX= 5.9670 YYYZ= 0.8409 ZZZX= 2.3561 ZZZY= -0.2008 XXYY= -112.8637 XXZZ= -101.2680 YYZZ= -35.2115 XXYZ= -3.4251 YYXZ= 1.9954 ZZXY= -1.4032 N-N= 1.919742228236D+02 E-N=-9.670643828214D+02 KE= 2.487421727823D+02 Exact polarizability: 60.777 -0.680 52.019 -0.771 -0.140 47.114 Approx polarizability: 71.336 -0.080 71.642 0.092 0.073 67.604 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7914 -0.0013 -0.0012 -0.0006 2.0404 7.2341 Low frequencies --- 101.3638 152.6538 243.9122 Diagonal vibrational polarizability: 9.9685451 12.0473930 9.2792186 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.3631 152.6535 243.9118 Red. masses -- 2.9129 1.9717 1.2788 Frc consts -- 0.0176 0.0271 0.0448 IR Inten -- 0.8946 3.9050 1.9935 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.13 0.13 -0.09 -0.06 -0.11 0.05 0.09 0.06 2 6 -0.02 0.12 0.11 -0.01 0.08 -0.01 -0.01 -0.02 -0.03 3 6 -0.04 -0.00 -0.04 -0.02 0.05 -0.06 0.00 -0.03 0.01 4 8 0.17 -0.06 -0.06 0.13 -0.04 0.12 -0.05 -0.01 -0.02 5 1 0.23 0.05 0.07 0.28 0.12 -0.01 -0.12 -0.07 0.07 6 6 -0.11 -0.17 -0.12 -0.03 -0.02 0.04 0.02 -0.02 -0.00 7 1 -0.13 -0.16 -0.09 -0.17 -0.29 -0.18 -0.14 -0.42 -0.38 8 1 -0.35 -0.37 -0.06 0.04 0.39 -0.06 -0.13 0.45 -0.12 9 1 0.06 -0.23 -0.40 0.07 -0.11 0.47 0.29 -0.20 0.38 10 1 0.16 0.26 0.11 -0.19 -0.26 -0.08 0.08 0.19 0.05 11 1 -0.18 -0.00 -0.05 -0.10 0.21 -0.09 0.04 -0.06 0.01 12 1 -0.06 -0.09 -0.13 -0.04 -0.06 -0.21 -0.00 -0.01 0.05 13 1 0.07 0.16 0.11 0.04 0.21 -0.01 -0.02 -0.14 -0.02 14 1 -0.09 0.12 0.17 0.03 0.03 0.15 -0.07 0.03 -0.16 4 5 6 A A A Frequencies -- 262.3149 363.0293 499.2646 Red. masses -- 2.0628 2.6328 1.1083 Frc consts -- 0.0836 0.2044 0.1628 IR Inten -- 0.4875 2.4706 90.7722 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.09 -0.09 -0.10 -0.11 0.11 -0.03 -0.02 -0.04 2 6 -0.06 0.07 -0.13 0.01 -0.12 -0.06 0.01 0.04 -0.01 3 6 0.04 -0.04 0.14 0.07 0.05 0.06 0.03 -0.02 0.01 4 8 0.07 0.00 -0.03 0.15 0.06 -0.05 0.03 0.00 -0.04 5 1 0.13 0.02 -0.20 0.16 0.10 0.02 -0.34 -0.19 0.89 6 6 -0.00 -0.09 0.10 -0.17 0.09 -0.03 -0.02 0.00 0.01 7 1 -0.17 -0.09 0.28 0.03 0.09 -0.24 -0.02 0.01 0.03 8 1 0.15 -0.21 0.13 -0.31 0.27 -0.07 0.03 0.01 0.00 9 1 0.09 -0.13 0.07 -0.30 0.15 0.04 -0.04 0.01 0.04 10 1 -0.18 0.08 -0.09 -0.04 0.11 0.09 -0.02 0.01 -0.04 11 1 0.32 -0.28 0.20 0.16 -0.03 0.08 0.06 -0.05 0.02 12 1 -0.14 0.00 0.47 0.03 0.07 0.14 -0.02 -0.04 0.05 13 1 -0.21 -0.02 -0.13 -0.09 -0.44 -0.05 0.02 0.11 -0.01 14 1 -0.04 0.09 -0.23 0.22 -0.10 -0.36 0.02 0.01 0.09 7 8 9 A A A Frequencies -- 545.7724 774.9410 879.3791 Red. masses -- 2.4959 1.4576 1.7594 Frc consts -- 0.4380 0.5157 0.8016 IR Inten -- 7.7181 91.3029 5.0468 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.03 0.03 -0.02 -0.12 0.05 -0.02 0.03 -0.06 2 6 0.14 0.08 -0.04 -0.03 0.05 -0.07 -0.09 -0.14 0.04 3 6 0.20 -0.09 -0.08 -0.07 0.02 -0.02 0.12 -0.07 -0.00 4 8 -0.10 -0.06 0.06 -0.00 -0.00 0.01 0.04 0.09 0.02 5 1 -0.10 -0.17 -0.30 0.09 0.11 -0.02 -0.05 -0.06 -0.10 6 6 -0.14 0.03 0.01 0.07 -0.02 -0.01 -0.04 0.01 -0.00 7 1 -0.07 0.05 -0.06 0.15 0.02 -0.04 -0.22 -0.02 0.15 8 1 -0.24 0.05 0.00 0.10 0.07 -0.02 0.16 -0.02 0.01 9 1 -0.17 0.05 -0.04 -0.07 0.04 0.08 0.01 -0.03 0.12 10 1 -0.14 0.02 0.04 0.30 0.71 -0.04 0.19 0.51 -0.12 11 1 0.46 -0.14 -0.05 0.17 -0.09 0.02 -0.07 0.14 -0.04 12 1 0.09 -0.04 0.14 -0.24 0.01 0.20 0.38 0.02 -0.25 13 1 0.43 0.33 -0.04 0.13 0.28 -0.07 -0.12 0.18 0.02 14 1 0.00 0.05 0.25 0.02 -0.05 0.23 -0.32 -0.14 0.32 10 11 12 A A A Frequencies -- 898.9277 1006.4048 1054.6165 Red. masses -- 1.5852 2.1988 1.4804 Frc consts -- 0.7547 1.3122 0.9701 IR Inten -- 25.8342 6.8160 21.0711 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.02 -0.05 -0.09 -0.08 0.07 -0.05 -0.01 0.02 2 6 0.11 0.08 0.04 -0.13 0.16 -0.01 -0.05 0.03 0.11 3 6 0.03 0.03 0.09 0.14 -0.07 0.00 0.05 0.03 -0.11 4 8 -0.05 -0.09 -0.03 0.00 0.03 0.01 -0.01 -0.02 0.02 5 1 -0.05 -0.13 -0.12 -0.18 -0.24 -0.13 0.04 0.04 0.04 6 6 -0.04 -0.01 -0.00 0.14 -0.04 -0.00 0.01 -0.00 -0.09 7 1 -0.09 0.03 0.11 0.42 0.03 -0.23 -0.19 0.06 0.23 8 1 0.16 0.04 -0.01 -0.12 0.05 -0.02 0.48 -0.00 -0.09 9 1 -0.13 0.02 0.14 -0.03 0.05 -0.13 -0.05 -0.01 0.24 10 1 0.23 0.44 -0.10 -0.18 -0.07 0.08 0.33 -0.13 0.04 11 1 -0.38 0.09 0.02 -0.10 0.15 -0.05 0.30 -0.17 -0.05 12 1 0.17 -0.07 -0.24 0.21 -0.17 -0.26 -0.06 0.12 0.18 13 1 -0.24 -0.15 0.03 -0.35 -0.06 -0.01 0.04 -0.36 0.15 14 1 0.42 0.08 -0.26 -0.26 0.24 -0.23 -0.13 0.14 -0.25 13 14 15 A A A Frequencies -- 1076.6383 1128.7341 1159.9887 Red. masses -- 3.1445 2.5214 1.6702 Frc consts -- 2.1475 1.8927 1.3241 IR Inten -- 89.3148 20.9405 26.7915 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.01 0.01 0.23 -0.02 -0.01 0.09 -0.12 0.01 2 6 -0.09 -0.08 0.01 -0.10 0.06 -0.06 -0.07 0.07 -0.01 3 6 0.13 0.27 0.03 0.04 0.07 0.01 0.03 0.02 -0.02 4 8 -0.05 -0.22 -0.06 -0.01 -0.05 -0.02 0.01 0.00 0.00 5 1 0.17 0.12 0.14 0.04 0.03 0.03 -0.15 -0.22 -0.12 6 6 0.08 0.04 0.00 -0.17 -0.10 0.07 -0.07 0.12 0.03 7 1 -0.01 -0.09 -0.08 0.24 0.16 -0.01 -0.48 -0.17 0.09 8 1 -0.18 -0.08 0.04 0.03 0.19 -0.01 -0.18 -0.26 0.13 9 1 0.27 -0.05 -0.18 -0.58 0.11 0.22 0.51 -0.15 -0.15 10 1 -0.23 0.08 0.01 0.32 -0.18 0.00 0.21 -0.03 0.00 11 1 0.22 0.12 0.04 0.07 0.11 -0.00 0.08 0.10 -0.03 12 1 0.32 0.47 0.08 0.09 0.10 -0.01 -0.21 -0.20 -0.01 13 1 -0.20 0.19 -0.01 -0.21 0.15 -0.07 -0.12 -0.02 -0.01 14 1 -0.07 -0.14 0.23 -0.33 0.11 -0.02 0.12 0.01 -0.04 16 17 18 A A A Frequencies -- 1183.4889 1249.6652 1286.1018 Red. masses -- 1.4428 1.3300 1.3391 Frc consts -- 1.1907 1.2238 1.3050 IR Inten -- 4.3080 30.8525 4.7840 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.02 0.07 -0.00 -0.06 0.03 0.02 0.01 0.11 2 6 -0.01 -0.02 -0.08 0.04 0.05 -0.08 -0.03 0.01 -0.08 3 6 0.00 0.05 0.12 -0.02 -0.06 0.07 0.02 -0.02 -0.03 4 8 0.01 -0.02 -0.04 -0.02 -0.01 -0.01 -0.00 0.01 0.02 5 1 -0.14 -0.23 -0.12 0.23 0.35 0.17 0.01 0.02 0.02 6 6 0.01 -0.01 -0.08 -0.01 0.05 -0.02 -0.01 0.00 -0.08 7 1 -0.09 0.06 0.13 -0.20 -0.04 0.07 -0.11 0.08 0.13 8 1 0.35 0.00 -0.08 0.05 -0.12 0.02 0.31 -0.02 -0.07 9 1 -0.02 -0.02 0.17 0.15 -0.05 0.02 0.05 -0.05 0.18 10 1 0.04 -0.20 0.09 0.07 -0.08 0.04 -0.18 -0.19 0.13 11 1 0.07 0.53 0.07 -0.24 -0.08 0.04 -0.24 -0.31 -0.03 12 1 -0.18 -0.32 -0.15 0.45 0.30 -0.07 0.12 0.09 -0.01 13 1 0.39 0.08 -0.05 0.30 -0.02 -0.05 -0.40 0.30 -0.13 14 1 -0.12 -0.04 0.12 -0.41 0.18 -0.10 0.44 -0.19 0.18 19 20 21 A A A Frequencies -- 1364.3129 1382.7841 1435.0501 Red. masses -- 1.2031 1.3269 1.2985 Frc consts -- 1.3194 1.4949 1.5755 IR Inten -- 5.6176 8.2243 64.7268 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.01 -0.00 0.02 -0.03 0.00 -0.01 0.01 2 6 -0.02 0.03 0.02 -0.15 0.03 -0.01 0.05 0.01 0.00 3 6 -0.02 -0.11 0.01 0.01 -0.02 0.01 -0.13 -0.02 -0.02 4 8 -0.04 0.00 -0.03 0.01 -0.00 0.01 0.06 -0.01 0.01 5 1 0.25 0.41 0.16 -0.07 -0.12 -0.03 -0.29 -0.49 -0.17 6 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.01 0.00 -0.01 7 1 -0.01 -0.00 0.01 0.15 0.01 -0.10 0.02 0.04 0.00 8 1 -0.01 0.00 0.00 0.03 0.06 0.01 0.06 -0.01 -0.01 9 1 0.01 -0.00 -0.01 0.05 -0.01 -0.11 0.06 -0.03 0.02 10 1 0.03 -0.04 0.01 0.18 -0.05 -0.02 -0.06 0.02 0.01 11 1 0.52 0.50 0.00 -0.09 -0.08 0.00 0.32 0.23 0.01 12 1 0.14 -0.06 -0.13 0.26 0.20 -0.02 0.35 0.53 0.09 13 1 -0.20 -0.04 0.01 0.64 -0.10 0.06 -0.16 0.06 -0.02 14 1 0.34 -0.09 0.06 0.54 -0.15 -0.05 -0.04 0.06 -0.04 22 23 24 A A A Frequencies -- 1458.1728 1481.8989 1492.0120 Red. masses -- 1.1656 1.1975 1.0518 Frc consts -- 1.4603 1.5493 1.3796 IR Inten -- 0.3426 6.3875 11.8114 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.00 -0.07 0.03 0.01 -0.01 -0.01 -0.01 2 6 0.03 0.00 -0.00 0.04 0.00 -0.06 0.01 0.02 -0.02 3 6 0.00 0.00 -0.00 -0.02 0.02 0.01 0.00 0.01 0.00 4 8 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 5 1 0.03 0.05 0.02 -0.03 -0.06 -0.03 0.00 0.00 -0.00 6 6 -0.10 0.02 0.04 0.04 0.01 0.05 -0.02 -0.04 -0.00 7 1 0.41 0.05 -0.45 -0.14 -0.25 -0.12 0.13 0.39 0.43 8 1 0.58 -0.12 0.06 0.01 0.06 0.03 -0.19 0.50 -0.13 9 1 0.36 -0.18 -0.17 -0.18 0.14 -0.28 0.39 -0.20 -0.14 10 1 -0.01 0.04 -0.01 0.64 -0.31 0.04 0.10 -0.03 -0.00 11 1 -0.01 -0.00 -0.00 0.09 -0.19 0.03 -0.01 -0.03 0.00 12 1 -0.05 -0.05 0.00 0.07 -0.02 -0.18 0.00 -0.01 -0.02 13 1 -0.09 -0.14 0.01 -0.22 -0.09 -0.07 -0.06 -0.23 -0.00 14 1 -0.10 -0.01 0.13 -0.03 -0.08 0.28 -0.06 -0.04 0.23 25 26 27 A A A Frequencies -- 1502.1916 1511.6980 1519.6092 Red. masses -- 1.0864 1.0759 1.0813 Frc consts -- 1.4444 1.4487 1.4712 IR Inten -- 11.0676 1.5808 10.6849 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.05 0.03 -0.01 2 6 0.00 -0.06 0.03 -0.00 0.03 -0.01 0.01 -0.02 -0.02 3 6 -0.02 0.02 0.02 -0.04 0.04 0.02 0.03 -0.03 -0.02 4 8 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.02 0.03 0.01 -0.03 -0.04 -0.02 0.01 0.01 -0.00 6 6 -0.02 -0.00 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 7 1 0.15 0.14 0.03 0.16 0.12 -0.04 0.26 0.17 -0.05 8 1 -0.03 0.06 -0.00 -0.21 -0.33 0.07 -0.30 -0.31 0.10 9 1 0.21 -0.10 -0.00 0.02 -0.05 0.45 0.13 -0.09 0.42 10 1 0.23 -0.09 0.01 -0.08 0.04 -0.02 0.41 -0.17 0.00 11 1 0.22 -0.21 0.06 0.29 -0.36 0.09 -0.25 0.26 -0.07 12 1 0.04 -0.14 -0.28 0.12 -0.14 -0.42 -0.10 0.12 0.34 13 1 0.01 0.59 -0.04 0.03 -0.29 0.02 -0.08 0.07 -0.03 14 1 0.02 0.10 -0.51 -0.02 -0.04 0.23 0.03 -0.03 0.02 28 29 30 A A A Frequencies -- 2935.3687 2950.5564 2956.4683 Red. masses -- 1.0721 1.0593 1.0729 Frc consts -- 5.4425 5.4334 5.5254 IR Inten -- 59.9506 98.1894 92.1920 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.02 -0.07 -0.01 0.00 -0.00 -0.00 -0.01 -0.02 0.00 3 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.04 -0.06 -0.00 -0.01 -0.01 -0.00 7 1 -0.01 0.02 -0.01 0.09 -0.13 0.08 0.01 -0.02 0.01 8 1 0.00 0.01 0.03 -0.01 -0.06 -0.16 -0.00 -0.01 -0.02 9 1 -0.03 -0.07 -0.01 0.41 0.85 0.09 0.06 0.12 0.01 10 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 11 1 0.03 -0.03 -0.26 0.02 -0.01 -0.14 -0.10 0.09 0.92 12 1 0.04 -0.05 0.04 0.01 -0.02 0.01 -0.06 0.07 -0.07 13 1 0.00 -0.03 -0.13 -0.00 0.00 0.03 0.01 -0.02 -0.14 14 1 0.25 0.88 0.25 0.00 0.05 0.01 0.07 0.24 0.07 31 32 33 A A A Frequencies -- 3047.9679 3055.4033 3074.0848 Red. masses -- 1.0882 1.0741 1.0902 Frc consts -- 5.9561 5.9080 6.0703 IR Inten -- 28.1355 29.8420 35.9440 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.02 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.02 3 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.05 -0.05 0.05 4 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 6 6 0.00 0.00 0.00 0.02 -0.06 -0.04 -0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 -0.30 0.36 -0.28 0.01 -0.01 0.01 8 1 -0.00 0.00 -0.00 0.02 0.19 0.78 0.00 -0.00 -0.01 9 1 -0.01 -0.02 -0.00 0.09 0.19 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 11 1 -0.01 0.00 0.08 0.00 -0.00 -0.01 0.03 -0.02 -0.12 12 1 -0.12 0.13 -0.09 -0.01 0.01 -0.01 -0.60 0.62 -0.45 13 1 -0.08 0.09 0.96 0.00 -0.00 -0.00 0.02 -0.02 -0.18 14 1 0.04 0.13 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3096.2831 3497.7332 3740.8373 Red. masses -- 1.1026 1.0737 1.0653 Frc consts -- 6.2279 7.7397 8.7832 IR Inten -- 25.9713 0.4533 64.4885 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.01 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.76 -0.62 0.17 6 6 0.04 -0.04 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.44 0.57 -0.40 0.01 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.15 -0.54 0.00 0.00 0.02 0.00 -0.00 -0.00 9 1 0.03 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.01 0.00 0.02 0.01 0.11 0.99 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 12 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 13 1 -0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 413.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 75.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 149.659770 682.696664 755.224266 X 0.999711 -0.021661 -0.010459 Y 0.021506 0.999660 -0.014733 Z 0.010775 0.014504 0.999837 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.57874 0.12687 0.11469 Rotational constants (GHZ): 12.05896 2.64355 2.38968 Zero-point vibrational energy 331183.9 (Joules/Mol) 79.15486 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.84 219.63 350.93 377.41 522.32 (Kelvin) 718.33 785.24 1114.97 1265.23 1293.36 1447.99 1517.36 1549.04 1624.00 1668.97 1702.78 1797.99 1850.41 1962.94 1989.52 2064.72 2097.99 2132.12 2146.67 2161.32 2175.00 2186.38 4223.34 4245.19 4253.70 4385.35 4396.04 4422.92 4454.86 5032.46 5382.23 Zero-point correction= 0.126141 (Hartree/Particle) Thermal correction to Energy= 0.137177 Thermal correction to Enthalpy= 0.138485 Thermal correction to Gibbs Free Energy= 0.081543 Sum of electronic and zero-point Energies= -249.657453 Sum of electronic and thermal Energies= -249.646417 Sum of electronic and thermal Enthalpies= -249.645109 Sum of electronic and thermal Free Energies= -249.702051 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.080 29.261 86.517 Electronic 0.000 0.000 0.000 Translational 1.231 2.981 40.482 Rotational 1.231 2.981 26.819 Vibrational 83.618 23.299 19.216 Vibration 1 0.829 1.967 4.066 Vibration 2 0.840 1.941 3.265 Vibration 3 0.870 1.872 2.370 Vibration 4 0.877 1.855 2.234 Vibration 5 0.927 1.742 1.648 Vibration 6 1.018 1.554 1.120 Vibration 7 1.054 1.483 0.985 Vibration 8 1.268 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.837767D-27 -27.076877 -62.346812 Total V=0 0.644418D+15 14.809168 34.099368 Vib (Bot) 0.895102D-40 -40.048127 -92.214221 Vib (Bot) 1 0.281723D+01 0.449823 1.035755 Vib (Bot) 2 0.185842D+01 0.269144 0.619727 Vib (Bot) 3 0.114218D+01 0.057736 0.132942 Vib (Bot) 4 0.105712D+01 0.024126 0.055552 Vib (Bot) 5 0.740369D+00 -0.130552 -0.300607 Vib (Bot) 6 0.508395D+00 -0.293799 -0.676497 Vib (Bot) 7 0.454354D+00 -0.342606 -0.788880 Vib (Bot) 8 0.277969D+00 -0.556004 -1.280246 Vib (V=0) 0.688521D+02 1.837917 4.231960 Vib (V=0) 1 0.336126D+01 0.526502 1.212316 Vib (V=0) 2 0.242451D+01 0.384623 0.885628 Vib (V=0) 3 0.174683D+01 0.242251 0.557802 Vib (V=0) 4 0.166941D+01 0.222562 0.512468 Vib (V=0) 5 0.139339D+01 0.144073 0.331740 Vib (V=0) 6 0.121307D+01 0.083885 0.193152 Vib (V=0) 7 0.117560D+01 0.070260 0.161780 Vib (V=0) 8 0.107207D+01 0.030224 0.069594 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.577335D+08 7.761428 17.871348 Rotational 0.162115D+06 5.209823 11.996060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000015784 0.000011033 0.000071323 2 6 0.000004476 -0.000028030 -0.000062976 3 6 0.000042558 -0.000089431 -0.000036932 4 8 -0.000052260 0.000070886 -0.000001146 5 1 0.000017603 -0.000023170 0.000020467 6 6 0.000005235 0.000005934 -0.000006562 7 1 0.000001982 -0.000001281 -0.000001479 8 1 0.000005247 0.000003423 0.000001925 9 1 -0.000001608 0.000001075 -0.000002147 10 1 -0.000018211 -0.000004416 -0.000020426 11 1 0.000000947 0.000028143 0.000005151 12 1 0.000012504 0.000008667 0.000005964 13 1 -0.000028578 0.000017835 0.000000586 14 1 -0.000005679 -0.000000668 0.000026249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089431 RMS 0.000028578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062690 RMS 0.000016698 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00300 0.00337 0.00374 0.01203 0.02105 Eigenvalues --- 0.04385 0.04660 0.04966 0.05993 0.06188 Eigenvalues --- 0.06238 0.07952 0.09925 0.10450 0.11949 Eigenvalues --- 0.12791 0.13502 0.15797 0.16533 0.17485 Eigenvalues --- 0.20826 0.22897 0.24918 0.29530 0.30387 Eigenvalues --- 0.30670 0.30919 0.32671 0.33095 0.33311 Eigenvalues --- 0.33423 0.35162 0.36798 0.38119 0.43756 Eigenvalues --- 0.50778 Angle between quadratic step and forces= 63.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045774 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76558 -0.00004 0.00000 -0.00021 -0.00021 2.76536 R2 2.75927 -0.00001 0.00000 -0.00002 -0.00002 2.75925 R3 1.91948 -0.00000 0.00000 -0.00002 -0.00002 1.91946 R4 2.87679 0.00002 0.00000 0.00009 0.00009 2.87688 R5 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 R6 2.08355 0.00001 0.00000 0.00007 0.00007 2.08362 R7 2.68222 -0.00006 0.00000 -0.00031 -0.00031 2.68191 R8 2.08018 0.00002 0.00000 0.00010 0.00010 2.08029 R9 2.06304 0.00001 0.00000 0.00003 0.00003 2.06307 R10 1.83040 -0.00002 0.00000 -0.00006 -0.00006 1.83034 R11 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 R12 2.06400 -0.00000 0.00000 -0.00001 -0.00001 2.06399 R13 2.08047 0.00000 0.00000 0.00000 0.00000 2.08048 A1 1.99079 0.00002 0.00000 0.00023 0.00023 1.99101 A2 1.90754 0.00001 0.00000 0.00028 0.00028 1.90782 A3 1.91127 -0.00002 0.00000 -0.00011 -0.00011 1.91116 A4 1.91089 -0.00003 0.00000 -0.00009 -0.00009 1.91080 A5 1.87920 0.00000 0.00000 0.00004 0.00004 1.87924 A6 1.97625 0.00002 0.00000 0.00023 0.00023 1.97648 A7 1.90139 0.00003 0.00000 0.00030 0.00030 1.90169 A8 1.91936 -0.00000 0.00000 -0.00019 -0.00019 1.91918 A9 1.87481 -0.00002 0.00000 -0.00029 -0.00029 1.87453 A10 1.94492 0.00002 0.00000 0.00020 0.00020 1.94512 A11 1.91592 -0.00002 0.00000 -0.00024 -0.00024 1.91568 A12 1.92519 0.00001 0.00000 0.00007 0.00007 1.92526 A13 1.92709 0.00001 0.00000 0.00016 0.00016 1.92725 A14 1.87224 -0.00001 0.00000 0.00001 0.00001 1.87225 A15 1.87689 -0.00001 0.00000 -0.00021 -0.00021 1.87668 A16 1.84570 0.00005 0.00000 0.00032 0.00032 1.84602 A17 1.91226 -0.00000 0.00000 -0.00003 -0.00003 1.91223 A18 1.90871 -0.00001 0.00000 -0.00004 -0.00004 1.90867 A19 1.98477 0.00001 0.00000 0.00007 0.00007 1.98484 A20 1.88118 0.00000 0.00000 -0.00001 -0.00001 1.88118 A21 1.89157 0.00000 0.00000 0.00000 0.00000 1.89157 A22 1.88246 0.00000 0.00000 0.00001 0.00001 1.88247 D1 2.95686 0.00001 0.00000 -0.00081 -0.00081 2.95605 D2 0.89213 -0.00001 0.00000 -0.00115 -0.00115 0.89098 D3 -1.17777 -0.00000 0.00000 -0.00096 -0.00096 -1.17873 D4 -1.18056 0.00000 0.00000 -0.00058 -0.00058 -1.18114 D5 3.03790 -0.00002 0.00000 -0.00092 -0.00092 3.03698 D6 0.96800 -0.00001 0.00000 -0.00073 -0.00073 0.96727 D7 3.09514 0.00001 0.00000 0.00062 0.00062 3.09576 D8 -1.12971 0.00001 0.00000 0.00057 0.00057 -1.12915 D9 0.97558 0.00001 0.00000 0.00059 0.00059 0.97617 D10 0.95141 -0.00000 0.00000 0.00018 0.00018 0.95158 D11 3.00974 -0.00001 0.00000 0.00013 0.00013 3.00986 D12 -1.16816 -0.00001 0.00000 0.00015 0.00015 -1.16800 D13 -1.00183 -0.00000 0.00000 -0.00016 -0.00016 -1.00200 D14 1.13863 0.00001 0.00000 0.00001 0.00001 1.13864 D15 -3.07941 -0.00001 0.00000 -0.00035 -0.00035 -3.07977 D16 1.04904 -0.00000 0.00000 0.00001 0.00001 1.04904 D17 -3.09369 0.00001 0.00000 0.00018 0.00018 -3.09351 D18 -1.02854 -0.00000 0.00000 -0.00018 -0.00018 -1.02872 D19 3.09947 -0.00001 0.00000 -0.00027 -0.00027 3.09920 D20 -1.04325 0.00000 0.00000 -0.00010 -0.00010 -1.04335 D21 1.02189 -0.00001 0.00000 -0.00046 -0.00046 1.02143 D22 0.69662 -0.00001 0.00000 -0.00009 -0.00009 0.69653 D23 -1.43742 -0.00001 0.00000 -0.00003 -0.00003 -1.43745 D24 2.80549 0.00001 0.00000 0.00013 0.00013 2.80561 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-7.539986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4635 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4601 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0157 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R5 R(2,13) 1.094 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1026 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4194 -DE/DX = -0.0001 ! ! R8 R(3,11) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9686 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.0637 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2939 -DE/DX = 0.0 ! ! A3 A(6,1,10) 109.5077 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.4857 -DE/DX = 0.0 ! ! A5 A(1,2,13) 107.6703 -DE/DX = 0.0 ! ! A6 A(1,2,14) 113.2307 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.9414 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.9714 -DE/DX = 0.0 ! ! A9 A(13,2,14) 107.4189 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.4358 -DE/DX = 0.0 ! ! A11 A(2,3,11) 109.774 -DE/DX = 0.0 ! ! A12 A(2,3,12) 110.305 -DE/DX = 0.0 ! ! A13 A(4,3,11) 110.414 -DE/DX = 0.0 ! ! A14 A(4,3,12) 107.2714 -DE/DX = 0.0 ! ! A15 A(11,3,12) 107.5377 -DE/DX = 0.0 ! ! A16 A(3,4,5) 105.7509 -DE/DX = 0.0 ! ! A17 A(1,6,7) 109.5646 -DE/DX = 0.0 ! ! A18 A(1,6,8) 109.3608 -DE/DX = 0.0 ! ! A19 A(1,6,9) 113.7192 -DE/DX = 0.0 ! ! A20 A(7,6,8) 107.7839 -DE/DX = 0.0 ! ! A21 A(7,6,9) 108.3788 -DE/DX = 0.0 ! ! A22 A(8,6,9) 107.8572 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 169.4157 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 51.1153 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -67.4813 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -67.6409 -DE/DX = 0.0 ! ! D5 D(10,1,2,13) 174.0587 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) 55.4621 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 177.3385 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -64.7278 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 55.8963 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 54.5115 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 172.4453 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -66.9306 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -57.4008 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 65.2387 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) -176.4375 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 60.1054 -DE/DX = 0.0 ! ! D17 D(13,2,3,11) -177.2551 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -58.9313 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 177.5866 -DE/DX = 0.0 ! ! D20 D(14,2,3,11) -59.7739 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 58.55 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 39.9132 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -82.3581 -DE/DX = 0.0 ! ! D24 D(12,3,4,5) 160.7425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113703D+01 0.289005D+01 0.964018D+01 x -0.822792D+00 -0.209133D+01 -0.697592D+01 y 0.718560D+00 0.182640D+01 0.609220D+01 z -0.315486D+00 -0.801885D+00 -0.267480D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.533030D+02 0.789869D+01 0.878847D+01 aniso 0.121221D+02 0.179630D+01 0.199866D+01 xx 0.567234D+02 0.840554D+01 0.935242D+01 yx -0.168088D+01 -0.249081D+00 -0.277140D+00 yy 0.485992D+02 0.720165D+01 0.801292D+01 zx 0.509645D+01 0.755216D+00 0.840291D+00 zy 0.156400D+01 0.231761D+00 0.257869D+00 zz 0.545864D+02 0.808887D+01 0.900008D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 0.00000000 0.00000000 6 -2.00125545 -1.74773385 -0.76734780 6 -1.09531290 -3.32502038 -2.99611025 8 -0.35719742 -1.77593338 -5.05761988 1 0.52344508 -0.35164991 -4.31853486 6 -0.81293987 1.91568898 1.81185697 1 0.79909802 3.08161969 2.35396817 1 -2.21152124 3.14713025 0.92437456 1 -1.66234391 1.12672555 3.53940601 1 1.46540874 -0.99757728 0.73609442 1 0.48333088 -4.54214798 -2.40143752 1 -2.61038302 -4.55478556 -3.66572195 1 -3.62724852 -0.61786995 -1.36171748 1 -2.63884374 -2.99521382 0.77487497 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113703D+01 0.289005D+01 0.964018D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113703D+01 0.289005D+01 0.964018D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.533030D+02 0.789869D+01 0.878847D+01 aniso 0.121221D+02 0.179630D+01 0.199866D+01 xx 0.486904D+02 0.721517D+01 0.802796D+01 yx 0.176280D+01 0.261220D+00 0.290646D+00 yy 0.548689D+02 0.813073D+01 0.904666D+01 zx -0.149470D+01 -0.221492D+00 -0.246443D+00 zy 0.520907D+01 0.771905D+00 0.858860D+00 zz 0.563497D+02 0.835016D+01 0.929081D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\23-Ju n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C3H9ON 2-methylaminoethanol conformer 3\\0,1\N,0.,0.,0. \C,0.,0.,1.463480659\C,1.4351423827,0.,1.9712871947\O,2.1615901017,-1. 1130489784,1.4732843713\H,1.8837581671,-1.2171310529,0.551236078\C,-1. 3105609859,-0.2448938369,-0.5953748303\H,-1.235636636,-0.1823228586,-1 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THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 10 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 10 minutes 19.9 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 23 16:21:35 2026.