Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611628/Gau-5937.inp" -scrdir="/scratch/webmo-13362/611628/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5938. 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 20-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------- Morpholine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 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 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 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 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.46524 B2 1.46524 B3 1.52765 B4 1.42347 B5 1.52765 B6 1.09432 B7 1.10232 B8 1.09432 B9 1.10232 B10 1.10678 B11 1.09675 B12 1.01748 B13 1.10678 B14 1.09675 A1 110.70209 A2 108.39103 A3 111.08006 A4 108.39103 A5 111.04485 A6 109.33131 A7 106.3364 A8 110.10021 A9 108.45062 A10 109.81602 A11 110.05036 A12 112.96191 A13 109.17525 D1 58.77147 D2 -57.84397 D3 -58.77147 D4 175.96315 D5 -63.86081 D6 179.27826 D7 -62.90913 D8 65.13444 D9 -177.03543 D10 179.35255 D11 61.43331 D12 -178.36565 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.465240 3 6 0 1.370631 0.000000 1.983216 4 6 0 2.087167 1.239580 1.450564 5 8 0 2.080608 1.262752 0.027299 6 6 0 0.751561 1.239580 -0.481973 7 1 0 0.839726 1.246315 -1.572718 8 1 0 0.207548 2.143432 -0.162252 9 1 0 3.138651 1.246315 1.753679 10 1 0 1.595777 2.143432 1.846426 11 1 0 1.946794 -0.895019 1.680011 12 1 0 1.341557 0.029545 3.079180 13 1 0 -0.504750 -0.811673 1.814081 14 1 0 0.487305 -0.895019 -0.431775 15 1 0 -1.035477 0.029545 -0.360236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465240 0.000000 3 C 2.410762 1.465240 0.000000 4 C 2.827890 2.427559 1.527646 0.000000 5 O 2.433971 2.826861 2.433971 1.423468 0.000000 6 C 1.527646 2.427559 2.827890 2.349158 1.423468 7 H 2.175289 3.389340 3.805236 3.270533 2.024874 8 H 2.159561 2.699279 3.248091 2.636492 2.078432 9 H 3.805236 3.389340 2.175289 1.094323 2.024874 10 H 3.248091 2.699279 2.159561 1.102324 2.078432 11 H 2.722775 2.153414 1.106777 2.151480 2.721275 12 H 3.358868 2.098916 1.096748 2.161599 3.373569 13 H 2.050481 1.017485 2.050481 3.325330 3.765621 14 H 1.106777 2.153414 2.722775 3.264854 2.721275 15 H 1.096748 2.098916 3.358868 3.807111 3.373569 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 H 1.102324 1.787144 0.000000 9 H 3.270533 4.043510 3.614827 0.000000 10 H 2.636492 3.614827 2.441714 1.787144 0.000000 11 H 3.264854 4.048599 3.956146 2.451787 3.063183 12 H 3.807111 4.834513 4.032540 2.543035 2.460250 13 H 3.325330 4.184893 3.625728 4.184893 3.625728 14 H 2.151480 2.451787 3.063183 4.048599 3.956146 15 H 2.161599 2.543035 2.460250 4.834513 4.032540 11 12 13 14 15 11 H 0.000000 12 H 1.782920 0.000000 13 H 2.456621 2.391019 0.000000 14 H 2.567050 3.729794 2.456621 0.000000 15 H 3.729794 4.180894 2.391019 1.782920 0.000000 Stoichiometry C4H9NO Framework group CS[SG(HNO),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005687 0.745813 1.205381 2 7 0 -0.670420 1.232500 -0.000000 3 6 0 0.005687 0.745813 -1.205381 4 6 0 0.005687 -0.781522 -1.174579 5 8 0 0.644509 -1.269920 0.000000 6 6 0 0.005687 -0.781522 1.174579 7 1 0 0.563921 -1.191657 2.021755 8 1 0 -1.033104 -1.147432 1.220857 9 1 0 0.563921 -1.191657 -2.021755 10 1 0 -1.033104 -1.147432 -1.220857 11 1 0 1.053162 1.094589 -1.283525 12 1 0 -0.536697 1.099838 -2.090447 13 1 0 -0.694194 2.249707 -0.000000 14 1 0 1.053162 1.094589 1.283525 15 1 0 -0.536697 1.099838 2.090447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9046986 4.6139986 2.6711335 Standard basis: 6-31G(d) (6D, 7F) There are 62 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 262.8086763216 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+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= 108 RedAO= T EigKep= 3.74D-03 NBF= 62 46 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 62 46 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. Initial guess 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') 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28558921. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.793428446 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=30565236. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.72D-14 3.33D-08 XBig12= 5.99D+00 9.56D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.72D-14 3.33D-08 XBig12= 3.11D-03 1.38D-02. 3 vectors produced by pass 2 Test12= 6.72D-14 3.33D-08 XBig12= 6.45D-06 1.28D-03. 3 vectors produced by pass 3 Test12= 6.72D-14 3.33D-08 XBig12= 1.82D-08 5.35D-05. 3 vectors produced by pass 4 Test12= 6.72D-14 3.33D-08 XBig12= 2.37D-11 1.42D-06. 2 vectors produced by pass 5 Test12= 6.72D-14 3.33D-08 XBig12= 3.78D-14 4.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-17 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 143.1979 Anisotropy = 19.5108 XX= 145.9709 YX= -3.3092 ZX= -4.7557 XY= 3.8009 YY= 135.0574 ZY= -13.5002 XZ= 10.6828 YZ= -10.5899 ZZ= 148.5655 Eigenvalues: 127.8388 145.5498 156.2051 2 N Isotropic = 213.8256 Anisotropy = 44.7379 XX= 208.4563 YX= -5.1301 ZX= -0.0000 XY= -13.3693 YY= 241.2199 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 191.8007 Eigenvalues: 191.8007 206.0253 243.6509 3 C Isotropic = 143.1979 Anisotropy = 19.5108 XX= 145.9709 YX= -3.3092 ZX= 4.7557 XY= 3.8009 YY= 135.0574 ZY= 13.5002 XZ= -10.6828 YZ= 10.5899 ZZ= 148.5655 Eigenvalues: 127.8388 145.5498 156.2051 4 C Isotropic = 123.9445 Anisotropy = 46.8410 XX= 117.9742 YX= -7.2011 ZX= 9.4915 XY= -0.1386 YY= 114.2509 ZY= -15.9567 XZ= 24.9687 YZ= -15.7171 ZZ= 139.6082 Eigenvalues: 104.1749 112.4866 155.1718 5 O Isotropic = 289.1758 Anisotropy = 52.8008 XX= 323.2846 YX= 4.2915 ZX= -0.0000 XY= 7.6643 YY= 291.6432 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 252.5996 Eigenvalues: 252.5996 290.5515 324.3763 6 C Isotropic = 123.9445 Anisotropy = 46.8410 XX= 117.9742 YX= -7.2011 ZX= -9.4915 XY= -0.1386 YY= 114.2509 ZY= 15.9567 XZ= -24.9687 YZ= 15.7171 ZZ= 139.6082 Eigenvalues: 104.1749 112.4866 155.1718 7 H Isotropic = 28.6795 Anisotropy = 7.0490 XX= 25.6473 YX= -1.7839 ZX= 0.3769 XY= -1.2327 YY= 27.9167 ZY= -1.2085 XZ= 1.0939 YZ= -2.6576 ZZ= 32.4745 Eigenvalues: 24.8880 27.7717 33.3789 8 H Isotropic = 28.5787 Anisotropy = 7.1838 XX= 28.6403 YX= 1.9373 ZX= -2.7055 XY= 1.7363 YY= 28.5460 ZY= -0.2044 XZ= -5.5450 YZ= -1.0648 ZZ= 28.5497 Eigenvalues: 24.2882 28.0800 33.3679 9 H Isotropic = 28.6795 Anisotropy = 7.0490 XX= 25.6473 YX= -1.7839 ZX= -0.3769 XY= -1.2327 YY= 27.9167 ZY= 1.2085 XZ= -1.0939 YZ= 2.6576 ZZ= 32.4745 Eigenvalues: 24.8880 27.7717 33.3789 10 H Isotropic = 28.5787 Anisotropy = 7.1838 XX= 28.6403 YX= 1.9373 ZX= 2.7055 XY= 1.7363 YY= 28.5460 ZY= 0.2044 XZ= 5.5450 YZ= 1.0648 ZZ= 28.5497 Eigenvalues: 24.2882 28.0800 33.3679 11 H Isotropic = 29.2929 Anisotropy = 7.5332 XX= 30.6655 YX= 1.7701 ZX= -2.8892 XY= 1.9397 YY= 28.4244 ZY= -0.0972 XZ= -5.0944 YZ= -0.6363 ZZ= 28.7886 Eigenvalues: 25.3535 28.2101 34.3150 12 H Isotropic = 29.8288 Anisotropy = 7.6018 XX= 27.7027 YX= -1.7719 ZX= 1.3232 XY= -0.7887 YY= 27.8714 ZY= -1.3469 XZ= 1.4648 YZ= -2.5637 ZZ= 33.9123 Eigenvalues: 26.4845 28.1052 34.8966 13 H Isotropic = 31.6982 Anisotropy = 14.5380 XX= 24.1720 YX= -3.5927 ZX= -0.0000 XY= -3.4473 YY= 40.6706 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 30.2520 Eigenvalues: 23.4524 30.2520 41.3902 14 H Isotropic = 29.2929 Anisotropy = 7.5332 XX= 30.6655 YX= 1.7701 ZX= 2.8892 XY= 1.9397 YY= 28.4244 ZY= 0.0972 XZ= 5.0944 YZ= 0.6363 ZZ= 28.7886 Eigenvalues: 25.3535 28.2101 34.3150 15 H Isotropic = 29.8288 Anisotropy = 7.6018 XX= 27.7027 YX= -1.7719 ZX= -1.3232 XY= -0.7887 YY= 27.8714 ZY= 1.3469 XZ= -1.4648 YZ= 2.5637 ZZ= 33.9123 Eigenvalues: 26.4845 28.1052 34.8966 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") (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14045 -14.31960 -10.22404 -10.22403 -10.20618 Alpha occ. eigenvalues -- -10.20617 -1.02691 -0.89905 -0.76453 -0.67860 Alpha occ. eigenvalues -- -0.64269 -0.56243 -0.51810 -0.46755 -0.45961 Alpha occ. eigenvalues -- -0.44266 -0.42269 -0.40767 -0.38912 -0.35232 Alpha occ. eigenvalues -- -0.34758 -0.29940 -0.24999 -0.22238 Alpha virt. eigenvalues -- 0.08212 0.11710 0.12680 0.13365 0.15254 Alpha virt. eigenvalues -- 0.16953 0.17185 0.17839 0.18036 0.18667 Alpha virt. eigenvalues -- 0.21803 0.24138 0.25724 0.25940 0.28144 Alpha virt. eigenvalues -- 0.52196 0.54994 0.55043 0.57035 0.57425 Alpha virt. eigenvalues -- 0.58441 0.58547 0.64342 0.64439 0.66454 Alpha virt. eigenvalues -- 0.77942 0.79597 0.81508 0.81799 0.83526 Alpha virt. eigenvalues -- 0.85226 0.86508 0.87015 0.91437 0.93279 Alpha virt. eigenvalues -- 0.93327 0.95798 0.96315 1.03394 1.03770 Alpha virt. eigenvalues -- 1.10783 1.18593 1.26885 1.35257 1.38627 Alpha virt. eigenvalues -- 1.41207 1.45162 1.45227 1.62214 1.63418 Alpha virt. eigenvalues -- 1.64816 1.72736 1.76869 1.83488 1.86377 Alpha virt. eigenvalues -- 1.92491 1.96236 2.00633 2.01645 2.06719 Alpha virt. eigenvalues -- 2.07936 2.12014 2.13172 2.18041 2.25466 Alpha virt. eigenvalues -- 2.28426 2.35681 2.40266 2.44171 2.45292 Alpha virt. eigenvalues -- 2.45336 2.54552 2.65254 2.70733 2.71884 Alpha virt. eigenvalues -- 2.77507 2.80408 2.94253 3.87085 3.98417 Alpha virt. eigenvalues -- 4.19761 4.31529 4.47651 4.51873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992458 0.317368 -0.043336 -0.018400 -0.045809 0.362755 2 N 0.317368 6.893232 0.317368 -0.049382 -0.006796 -0.049382 3 C -0.043336 0.317368 4.992458 0.362755 -0.045809 -0.018400 4 C -0.018400 -0.049382 0.362755 4.837704 0.265286 -0.035074 5 O -0.045809 -0.006796 -0.045809 0.265286 8.187337 0.265286 6 C 0.362755 -0.049382 -0.018400 -0.035074 0.265286 4.837704 7 H -0.037622 0.003896 -0.000155 0.006052 -0.036239 0.374031 8 H -0.052543 -0.000220 -0.000825 -0.009171 -0.041390 0.350101 9 H -0.000155 0.003896 -0.037622 0.374031 -0.036239 0.006052 10 H -0.000825 -0.000220 -0.052543 0.350101 -0.041390 -0.009171 11 H -0.006183 -0.054387 0.348829 -0.045348 0.000191 -0.000530 12 H 0.005978 -0.038464 0.357407 -0.020663 0.003157 0.000116 13 H -0.036738 0.310498 -0.036738 0.005449 -0.000195 0.005449 14 H 0.348829 -0.054387 -0.006183 -0.000530 0.000191 -0.045348 15 H 0.357407 -0.038464 0.005978 0.000116 0.003157 -0.020663 7 8 9 10 11 12 1 C -0.037622 -0.052543 -0.000155 -0.000825 -0.006183 0.005978 2 N 0.003896 -0.000220 0.003896 -0.000220 -0.054387 -0.038464 3 C -0.000155 -0.000825 -0.037622 -0.052543 0.348829 0.357407 4 C 0.006052 -0.009171 0.374031 0.350101 -0.045348 -0.020663 5 O -0.036239 -0.041390 -0.036239 -0.041390 0.000191 0.003157 6 C 0.374031 0.350101 0.006052 -0.009171 -0.000530 0.000116 7 H 0.588300 -0.037600 -0.000191 -0.000087 0.000076 0.000013 8 H -0.037600 0.641579 -0.000087 0.014694 0.000494 0.000055 9 H -0.000191 -0.000087 0.588300 -0.037600 -0.002047 0.000066 10 H -0.000087 0.014694 -0.037600 0.641579 0.007414 -0.001263 11 H 0.000076 0.000494 -0.002047 0.007414 0.664136 -0.042261 12 H 0.000013 0.000055 0.000066 -0.001263 -0.042261 0.602857 13 H -0.000214 -0.000265 -0.000214 -0.000265 -0.004237 -0.004165 14 H -0.002047 0.007414 0.000076 0.000494 0.013237 -0.000212 15 H 0.000066 -0.001263 0.000013 0.000055 -0.000212 -0.000132 13 14 15 1 C -0.036738 0.348829 0.357407 2 N 0.310498 -0.054387 -0.038464 3 C -0.036738 -0.006183 0.005978 4 C 0.005449 -0.000530 0.000116 5 O -0.000195 0.000191 0.003157 6 C 0.005449 -0.045348 -0.020663 7 H -0.000214 -0.002047 0.000066 8 H -0.000265 0.007414 -0.001263 9 H -0.000214 0.000076 0.000013 10 H -0.000265 0.000494 0.000055 11 H -0.004237 0.013237 -0.000212 12 H -0.004165 -0.000212 -0.000132 13 H 0.470689 -0.004237 -0.004165 14 H -0.004237 0.664136 -0.042261 15 H -0.004165 -0.042261 0.602857 Mulliken charges: 1 1 C -0.143185 2 N -0.554554 3 C -0.143185 4 C -0.022927 5 O -0.470740 6 C -0.022927 7 H 0.141720 8 H 0.129028 9 H 0.141720 10 H 0.129028 11 H 0.120828 12 H 0.137510 13 H 0.299346 14 H 0.120828 15 H 0.137510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115153 2 N -0.255208 3 C 0.115153 4 C 0.247821 5 O -0.470740 6 C 0.247821 Electronic spatial extent (au): = 519.5735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1695 Y= 1.5365 Z= -0.0000 Tot= 1.5459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3149 YY= -36.5250 ZZ= -33.1894 XY= 1.7657 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6385 YY= 0.1514 ZZ= 3.4871 XY= 1.7657 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5094 YYY= 10.6158 ZZZ= -0.0000 XYY= -3.4879 XXY= -1.4736 XXZ= 0.0000 XZZ= 0.5692 YZZ= -2.6122 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.5017 YYYY= -255.8893 ZZZZ= -299.6752 XXXY= 29.0378 XXXZ= -0.0000 YYYX= 20.0498 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -62.2825 XXZZ= -65.0040 YYZZ= -92.4694 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 3.1569 N-N= 2.628086763216D+02 E-N=-1.195784816244D+03 KE= 2.851373248792D+02 Symmetry A' KE= 2.020175979206D+02 Symmetry A" KE= 8.311972695860D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C4H9N1O1\HILL\20-May-2021\0\\# N B3LYP/6-31G(d) NMR Geom=Connectivity\\Morpholine\\0,1\C\N,1,1.465240 003\C,2,1.465240003,1,110.7020915\C,3,1.527645563,2,108.3910288,1,58.7 7146533,0\O,4,1.423468293,3,111.0800591,2,-57.8439677,0\C,1,1.52764556 3,2,108.3910288,3,-58.77146533,0\H,6,1.09432312,1,111.044852,2,175.963 1527,0\H,6,1.102324146,1,109.3313122,2,-63.86080864,0\H,4,1.09432312,5 ,106.3363982,6,179.2782561,0\H,4,1.102324146,5,110.1002141,6,-62.90912 563,0\H,3,1.106776878,4,108.4506182,5,65.13443872,0\H,3,1.096747887,4, 109.816023,5,-177.0354331,0\H,2,1.017484783,1,110.0503632,6,179.352549 4,0\H,1,1.106776878,2,112.9619111,3,61.43331098,0\H,1,1.096747887,2,10 9.1752513,3,-178.3656527,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-28 7.7934284\RMSD=7.873e-09\Dipole=-0.3350573,-0.4516725,0.2315633\Quadru pole=-1.1843139,0.3957472,0.7885666,0.7562997,2.6102502,-0.5226905\PG= CS [SG(H1N1O1),X(C4H8)]\\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu May 20 13:47:29 2021.