Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384982/Gau-123633.inp" -scrdir="/scratch/webmo-1704971/384982/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 123634. 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 12-May-2026 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --------------------- C7H9ON 4-aminoanisole --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.41661 B2 1.37184 B3 1.3919 B4 1.39456 B5 1.39278 B6 1.40073 B7 1.38394 B8 1.08306 B9 1.08492 B10 1.40785 B11 1.01067 B12 1.01071 B13 1.08495 B14 1.08117 B15 1.08829 B16 1.0952 B17 1.09515 A1 117.96589 A2 124.94047 A3 120.08917 A4 121.32565 A5 117.97373 A6 121.01572 A7 120.6675 A8 119.39049 A9 120.70481 A10 114.05053 A11 114.02103 A12 119.64425 A13 118.81317 A14 106.04156 A15 111.5124 A16 111.50067 D1 0.41515 D2 179.91221 D3 -0.01777 D4 0.13052 D5 -0.19804 D6 -179.86443 D7 -179.55802 D8 -176.89036 D9 -156.58013 D10 -28.52457 D11 -179.58242 D12 179.91113 D13 179.75292 D14 -61.46147 D15 60.95351 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.416607 3 6 0 1.211643 0.000000 2.059924 4 6 0 2.450786 0.008267 1.426015 5 6 0 3.622777 0.009262 2.181821 6 6 0 3.586531 0.002471 3.574117 7 6 0 2.332806 -0.008253 4.198689 8 6 0 1.165629 -0.007889 3.455062 9 1 0 0.199177 -0.014010 3.943887 10 1 0 2.273968 -0.021745 5.281925 11 7 0 4.769263 -0.063622 4.334915 12 1 0 5.581545 0.314375 3.867184 13 1 0 4.683827 0.327291 5.263039 14 1 0 4.579365 0.010739 1.669915 15 1 0 2.526269 0.015183 0.347506 16 1 0 -1.045899 -0.004510 -0.300731 17 1 0 0.486781 0.895103 -0.401612 18 1 0 0.494714 -0.890782 -0.401384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416607 0.000000 3 C 2.389847 1.371836 0.000000 4 C 2.835479 2.450818 1.391900 0.000000 5 C 4.229060 3.702722 2.414232 1.394563 0.000000 6 C 5.063351 4.185458 2.816536 2.429874 1.392784 7 C 4.803233 3.630707 2.414827 2.775232 2.394178 8 C 3.646396 2.348201 1.395919 2.401858 2.767493 9 H 3.948938 2.535155 2.138831 3.377857 3.850514 10 H 5.750664 4.484649 3.392682 3.860078 3.380960 11 N 6.445262 5.591640 4.223303 3.720510 2.440400 12 H 6.797616 6.103917 4.739311 3.981790 2.601982 13 H 7.053009 6.069629 4.735307 4.450955 3.274275 14 H 4.874353 4.586378 3.390247 2.142508 1.084947 15 H 2.550103 2.743217 2.158900 1.081170 2.137073 16 H 1.088285 2.010765 3.266375 3.899824 5.287702 17 H 1.095197 2.084247 2.717682 2.825600 4.158523 18 H 1.095145 2.084065 2.713949 2.823809 4.155455 6 7 8 9 10 6 C 0.000000 7 C 1.400726 0.000000 8 C 2.423850 1.383938 0.000000 9 H 3.407516 2.148797 1.083058 0.000000 10 H 2.154070 1.084916 2.136828 2.468838 0.000000 11 N 1.407849 2.440890 3.709909 4.587052 2.669285 12 H 2.040405 3.281507 4.446798 5.392921 3.613106 13 H 2.040105 2.602447 3.969742 4.687082 2.435078 14 H 2.147504 3.382616 3.852362 4.935343 4.285152 15 H 3.396371 3.856111 3.392459 4.283709 4.941003 16 H 6.039362 5.626761 4.358537 4.423470 6.495218 17 H 5.119732 5.038515 4.018726 4.448883 6.028037 18 H 5.114864 5.031711 4.012705 4.442685 6.018386 11 12 13 14 15 11 N 0.000000 12 H 1.010671 0.000000 13 H 1.010706 1.659661 0.000000 14 H 2.672792 2.434040 3.608554 0.000000 15 H 4.575660 4.670371 5.377261 2.442128 0.000000 16 H 7.436990 7.835574 7.993459 5.960476 3.630562 17 H 6.457050 6.672067 7.072897 4.671463 2.344130 18 H 6.433389 6.748995 7.149690 4.667697 2.347088 16 17 18 16 H 0.000000 17 H 1.780053 0.000000 18 H 1.780196 1.785902 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.203249 -0.498006 0.002735 2 8 0 2.283037 0.579007 0.008170 3 6 0 0.943958 0.281077 0.001835 4 6 0 0.413617 -1.005824 -0.001333 5 6 0 -0.968390 -1.192483 -0.005954 6 6 0 -1.845231 -0.110358 -0.007139 7 6 0 -1.297732 1.178935 -0.006358 8 6 0 0.072700 1.371716 -0.000367 9 1 0 0.489957 2.371168 0.002410 10 1 0 -1.956615 2.040815 -0.015266 11 7 0 -3.238444 -0.299686 -0.078904 12 1 0 -3.553319 -1.185799 0.291384 13 1 0 -3.777573 0.458455 0.316177 14 1 0 -1.363140 -2.203041 -0.013391 15 1 0 1.056796 -1.874872 0.000896 16 1 0 4.193790 -0.047241 0.004670 17 1 0 3.091328 -1.126368 0.892730 18 1 0 3.090563 -1.117710 -0.893151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908046 0.9877555 0.8268191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3099978132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 297 RedAO= T EigKep= 1.85D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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) = -402.251306584 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 297 NBasis= 297 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 297 NOA= 33 NOB= 33 NVA= 264 NVB= 264 **** Warning!!: The largest alpha MO coefficient is 0.16467448D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 18 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2.90D-13 3.33D-08 XBig12= 8.40D+01 3.49D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.90D-13 3.33D-08 XBig12= 1.14D-01 8.27D-02. 3 vectors produced by pass 2 Test12= 2.90D-13 3.33D-08 XBig12= 1.55D-04 2.84D-03. 3 vectors produced by pass 3 Test12= 2.90D-13 3.33D-08 XBig12= 5.93D-07 2.75D-04. 3 vectors produced by pass 4 Test12= 2.90D-13 3.33D-08 XBig12= 2.30D-09 1.30D-05. 3 vectors produced by pass 5 Test12= 2.90D-13 3.33D-08 XBig12= 6.25D-12 7.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 127.8605 Anisotropy = 73.2467 XX= 136.8215 YX= -41.2525 ZX= -0.2929 XY= -36.3383 YY= 138.9392 ZY= 0.2307 XZ= -0.0767 YZ= 0.2699 ZZ= 107.8206 Eigenvalues: 99.0703 107.8195 176.6916 2 O Isotropic = 233.3691 Anisotropy = 74.7995 XX= 252.9668 YX= 35.2540 ZX= 0.1096 XY= 79.3141 YY= 174.7424 ZY= -0.1352 XZ= 0.8495 YZ= 0.2046 ZZ= 272.3982 Eigenvalues: 144.4913 272.3806 283.2355 3 C Isotropic = 23.7209 Anisotropy = 130.0907 XX= -52.0812 YX= -4.7882 ZX= -0.4747 XY= -7.6670 YY= 12.7974 ZY= -0.0989 XZ= 1.4459 YZ= 0.3589 ZZ= 110.4465 Eigenvalues: -52.6751 13.3897 110.4480 4 C Isotropic = 70.8990 Anisotropy = 157.7689 XX= 30.5228 YX= 44.3625 ZX= -0.6617 XY= 25.3871 YY= 6.0999 ZY= -0.1058 XZ= -0.8681 YZ= 0.3869 ZZ= 176.0742 Eigenvalues: -18.6412 55.2598 176.0782 5 C Isotropic = 65.7033 Anisotropy = 139.8034 XX= 46.0222 YX= -28.9691 ZX= -1.3244 XY= -35.0919 YY= -7.7310 ZY= -1.2040 XZ= -4.9371 YZ= -0.6183 ZZ= 158.8187 Eigenvalues: -22.6926 60.8970 158.9056 6 C Isotropic = 36.4325 Anisotropy = 163.7766 XX= -52.4841 YX= -13.1263 ZX= 1.1113 XY= -10.7025 YY= 16.1667 ZY= 0.1167 XZ= 0.1145 YZ= -0.1070 ZZ= 145.6150 Eigenvalues: -54.4949 18.1756 145.6169 7 C Isotropic = 63.4844 Anisotropy = 142.8932 XX= 26.5070 YX= 37.9198 ZX= -1.8576 XY= 43.2542 YY= 5.2883 ZY= 0.7849 XZ= -4.9517 YZ= 0.4897 ZZ= 158.6577 Eigenvalues: -26.0892 57.7957 158.7465 8 C Isotropic = 60.2399 Anisotropy = 149.1679 XX= 39.1747 YX= -28.2386 ZX= -0.6691 XY= -27.7213 YY= -18.1375 ZY= -0.2906 XZ= -0.4180 YZ= -0.3000 ZZ= 159.6826 Eigenvalues: -29.5332 50.5678 159.6852 9 H Isotropic = 24.9527 Anisotropy = 5.9241 XX= 28.2293 YX= -1.9459 ZX= -0.0317 XY= -1.3520 YY= 24.8608 ZY= -0.0367 XZ= -0.0120 YZ= -0.0196 ZZ= 21.7680 Eigenvalues: 21.7675 24.1885 28.9021 10 H Isotropic = 25.1838 Anisotropy = 6.0469 XX= 27.7346 YX= 2.7299 ZX= -0.0634 XY= 1.7024 YY= 25.8960 ZY= 0.0109 XZ= -0.1334 YZ= 0.0641 ZZ= 21.9208 Eigenvalues: 21.9173 24.4191 29.2151 11 N Isotropic = 190.4745 Anisotropy = 93.5467 XX= 248.9899 YX= 11.6436 ZX= -10.2281 XY= 12.6524 YY= 165.7787 ZY= -1.5863 XZ= 38.4263 YZ= 5.7582 ZZ= 156.6550 Eigenvalues: 154.5426 164.0420 252.8390 12 H Isotropic = 29.0849 Anisotropy = 10.4464 XX= 30.7599 YX= 5.3801 ZX= -2.1598 XY= 0.4352 YY= 33.0858 ZY= -2.4559 XZ= -3.1566 YZ= -2.4779 ZZ= 23.4090 Eigenvalues: 22.3249 28.8806 36.0492 13 H Isotropic = 29.1013 Anisotropy = 10.6549 XX= 32.4580 YX= -5.5568 ZX= -2.9582 XY= -0.6753 YY= 31.2745 ZY= 1.9179 XZ= -3.9249 YZ= 1.7700 ZZ= 23.5715 Eigenvalues: 22.3254 28.7740 36.2046 14 H Isotropic = 25.2340 Anisotropy = 6.4742 XX= 29.1285 YX= -1.8410 ZX= -0.0423 XY= -0.9931 YY= 24.7876 ZY= -0.0352 XZ= -0.0406 YZ= -0.1954 ZZ= 21.7859 Eigenvalues: 21.7801 24.3718 29.5501 15 H Isotropic = 25.2659 Anisotropy = 7.4660 XX= 28.5006 YX= 3.2014 ZX= -0.0385 XY= 2.3985 YY= 25.7445 ZY= 0.0193 XZ= -0.0333 YZ= 0.0529 ZZ= 21.5527 Eigenvalues: 21.5517 24.0028 30.2433 16 H Isotropic = 28.0388 Anisotropy = 7.9504 XX= 33.1674 YX= 0.0193 ZX= -0.0138 XY= -2.0938 YY= 27.0727 ZY= 0.0105 XZ= 0.0040 YZ= 0.0129 ZZ= 23.8764 Eigenvalues: 23.8764 26.9010 33.3391 17 H Isotropic = 28.3458 Anisotropy = 7.9491 XX= 28.1108 YX= -3.5570 ZX= 2.4593 XY= -1.4032 YY= 29.5110 ZY= -3.2943 XZ= 2.2980 YZ= -2.5087 ZZ= 27.4157 Eigenvalues: 25.1448 26.2475 33.6452 18 H Isotropic = 28.3381 Anisotropy = 7.9503 XX= 28.0876 YX= -3.5359 ZX= -2.5288 XY= -1.3856 YY= 29.4529 ZY= 3.3125 XZ= -2.3168 YZ= 2.4900 ZZ= 27.4737 Eigenvalues: 25.1403 26.2356 33.6382 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14851 -14.31743 -10.22228 -10.22096 -10.20633 Alpha occ. eigenvalues -- -10.17056 -10.16887 -10.16837 -10.16715 -1.06179 Alpha occ. eigenvalues -- -0.91840 -0.84002 -0.75297 -0.74124 -0.68882 Alpha occ. eigenvalues -- -0.62034 -0.59137 -0.53768 -0.51827 -0.50420 Alpha occ. eigenvalues -- -0.46796 -0.46174 -0.44860 -0.42535 -0.41047 Alpha occ. eigenvalues -- -0.39986 -0.38587 -0.36093 -0.34632 -0.32935 Alpha occ. eigenvalues -- -0.28507 -0.25548 -0.19579 Alpha virt. eigenvalues -- -0.01450 -0.00206 0.00664 0.01381 0.02123 Alpha virt. eigenvalues -- 0.02978 0.03512 0.04849 0.04962 0.06479 Alpha virt. eigenvalues -- 0.07444 0.07805 0.08542 0.08852 0.10476 Alpha virt. eigenvalues -- 0.10545 0.11638 0.12569 0.13569 0.13818 Alpha virt. eigenvalues -- 0.14216 0.14700 0.15470 0.15785 0.16239 Alpha virt. eigenvalues -- 0.16926 0.17253 0.18619 0.19117 0.19486 Alpha virt. eigenvalues -- 0.20269 0.20769 0.21022 0.21154 0.21695 Alpha virt. eigenvalues -- 0.22403 0.22600 0.22876 0.23813 0.24481 Alpha virt. eigenvalues -- 0.24979 0.26011 0.27393 0.27975 0.28752 Alpha virt. eigenvalues -- 0.29069 0.29358 0.29501 0.33505 0.33765 Alpha virt. eigenvalues -- 0.34575 0.35727 0.37161 0.38301 0.40189 Alpha virt. eigenvalues -- 0.42650 0.46945 0.48199 0.50431 0.50715 Alpha virt. eigenvalues -- 0.51945 0.52823 0.53095 0.53535 0.53654 Alpha virt. eigenvalues -- 0.55273 0.56177 0.57309 0.58708 0.59128 Alpha virt. eigenvalues -- 0.60111 0.60462 0.62166 0.63749 0.64303 Alpha virt. eigenvalues -- 0.65460 0.65639 0.67096 0.68100 0.68986 Alpha virt. eigenvalues -- 0.70309 0.70645 0.72593 0.73250 0.75251 Alpha virt. eigenvalues -- 0.76003 0.76280 0.77640 0.79272 0.80897 Alpha virt. eigenvalues -- 0.82524 0.82715 0.82990 0.83405 0.84459 Alpha virt. eigenvalues -- 0.85209 0.85807 0.87046 0.88052 0.88606 Alpha virt. eigenvalues -- 0.90143 0.92168 0.98128 0.99815 1.00991 Alpha virt. eigenvalues -- 1.04463 1.05907 1.09225 1.12806 1.14929 Alpha virt. eigenvalues -- 1.15393 1.16985 1.17586 1.18453 1.21995 Alpha virt. eigenvalues -- 1.23105 1.24970 1.27699 1.29548 1.31055 Alpha virt. eigenvalues -- 1.32501 1.34683 1.35568 1.36936 1.37566 Alpha virt. eigenvalues -- 1.39516 1.42592 1.43736 1.44295 1.46638 Alpha virt. eigenvalues -- 1.49347 1.52496 1.55192 1.56035 1.58654 Alpha virt. eigenvalues -- 1.62158 1.64599 1.65925 1.69070 1.70105 Alpha virt. eigenvalues -- 1.74114 1.75573 1.78709 1.80412 1.83704 Alpha virt. eigenvalues -- 1.86728 1.88588 1.90258 1.92752 1.94623 Alpha virt. eigenvalues -- 1.99006 2.01742 2.03965 2.14272 2.16361 Alpha virt. eigenvalues -- 2.17355 2.20771 2.22906 2.25117 2.28150 Alpha virt. eigenvalues -- 2.31582 2.33045 2.37190 2.39729 2.39918 Alpha virt. eigenvalues -- 2.49648 2.50009 2.54858 2.60206 2.60511 Alpha virt. eigenvalues -- 2.63108 2.64492 2.65011 2.66889 2.72681 Alpha virt. eigenvalues -- 2.75304 2.77068 2.78016 2.79758 2.81837 Alpha virt. eigenvalues -- 2.82957 2.85561 2.87268 2.90619 2.94177 Alpha virt. eigenvalues -- 2.97469 3.03281 3.05708 3.10117 3.10510 Alpha virt. eigenvalues -- 3.11736 3.12638 3.15634 3.19303 3.20537 Alpha virt. eigenvalues -- 3.27907 3.28241 3.30483 3.31877 3.32432 Alpha virt. eigenvalues -- 3.34514 3.35401 3.37911 3.41793 3.42350 Alpha virt. eigenvalues -- 3.43483 3.46735 3.48232 3.50190 3.53414 Alpha virt. eigenvalues -- 3.58089 3.59174 3.60778 3.61134 3.62230 Alpha virt. eigenvalues -- 3.63746 3.67164 3.68144 3.75668 3.78344 Alpha virt. eigenvalues -- 3.78550 3.82753 3.82889 3.88708 3.92922 Alpha virt. eigenvalues -- 3.95535 3.96412 3.96865 4.00203 4.04878 Alpha virt. eigenvalues -- 4.06838 4.13647 4.17080 4.24979 4.33865 Alpha virt. eigenvalues -- 4.54176 4.55979 4.75806 4.82495 4.86097 Alpha virt. eigenvalues -- 5.00438 5.02789 5.04492 5.10254 5.10978 Alpha virt. eigenvalues -- 5.27580 5.36138 5.36857 5.51366 5.90093 Alpha virt. eigenvalues -- 6.99247 7.04523 7.09046 7.45355 7.52360 Alpha virt. eigenvalues -- 23.67821 23.99813 24.01706 24.03356 24.11584 Alpha virt. eigenvalues -- 24.14448 24.16839 35.71499 50.05710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864828 0.202853 -0.108513 -0.205600 0.014909 -0.021599 2 O 0.202853 8.441237 0.499667 0.039692 0.084915 -0.049283 3 C -0.108513 0.499667 6.089127 0.050865 -0.086961 -0.553214 4 C -0.205600 0.039692 0.050865 7.168162 -0.423295 0.215691 5 C 0.014909 0.084915 -0.086961 -0.423295 6.843447 0.093247 6 C -0.021599 -0.049283 -0.553214 0.215691 0.093247 5.453926 7 C 0.056748 0.039589 0.080473 -0.763860 0.502472 -0.032590 8 C 0.100927 -0.673987 -0.081760 -0.692143 -0.978599 0.546708 9 H -0.000523 0.004754 -0.054240 0.052517 -0.014084 0.033349 10 H 0.000105 -0.000483 0.034505 -0.009716 -0.005653 -0.126606 11 N 0.001735 0.000717 0.007590 0.051542 -0.100929 0.184050 12 H -0.000001 -0.000019 0.002176 0.000721 -0.049973 -0.013412 13 H 0.000004 -0.000015 0.003010 -0.010392 0.049111 -0.014482 14 H 0.000343 -0.000478 0.015381 0.005219 0.426677 -0.099545 15 H 0.002153 -0.008091 -0.136580 0.464717 -0.035229 0.047575 16 H 0.403738 -0.054486 0.028944 -0.019454 -0.004465 0.000286 17 H 0.418744 -0.033636 -0.056783 0.030288 0.023518 -0.000625 18 H 0.411475 -0.034613 -0.040752 0.037987 0.007008 0.002492 7 8 9 10 11 12 1 C 0.056748 0.100927 -0.000523 0.000105 0.001735 -0.000001 2 O 0.039589 -0.673987 0.004754 -0.000483 0.000717 -0.000019 3 C 0.080473 -0.081760 -0.054240 0.034505 0.007590 0.002176 4 C -0.763860 -0.692143 0.052517 -0.009716 0.051542 0.000721 5 C 0.502472 -0.978599 -0.014084 -0.005653 -0.100929 -0.049973 6 C -0.032590 0.546708 0.033349 -0.126606 0.184050 -0.013412 7 C 6.633549 -0.730996 -0.108876 0.447601 -0.075033 0.048390 8 C -0.730996 8.381878 0.432021 -0.004003 -0.003600 -0.007814 9 H -0.108876 0.432021 0.574850 -0.007033 -0.000886 0.000032 10 H 0.447601 -0.004003 -0.007033 0.601683 -0.008025 -0.000170 11 N -0.075033 -0.003600 -0.000886 -0.008025 6.738431 0.362373 12 H 0.048390 -0.007814 0.000032 -0.000170 0.362373 0.473456 13 H -0.041051 -0.005378 -0.000039 0.006666 0.362504 -0.039040 14 H 0.007781 -0.020673 0.000102 -0.000447 -0.008924 0.006809 15 H -0.008771 0.009007 -0.000419 0.000109 -0.001092 -0.000035 16 H -0.000127 0.014280 -0.000084 -0.000001 -0.000002 -0.000000 17 H 0.002824 -0.010926 0.000111 -0.000002 0.000031 0.000001 18 H -0.005090 -0.006006 0.000100 0.000001 -0.000023 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000343 0.002153 0.403738 0.418744 0.411475 2 O -0.000015 -0.000478 -0.008091 -0.054486 -0.033636 -0.034613 3 C 0.003010 0.015381 -0.136580 0.028944 -0.056783 -0.040752 4 C -0.010392 0.005219 0.464717 -0.019454 0.030288 0.037987 5 C 0.049111 0.426677 -0.035229 -0.004465 0.023518 0.007008 6 C -0.014482 -0.099545 0.047575 0.000286 -0.000625 0.002492 7 C -0.041051 0.007781 -0.008771 -0.000127 0.002824 -0.005090 8 C -0.005378 -0.020673 0.009007 0.014280 -0.010926 -0.006006 9 H -0.000039 0.000102 -0.000419 -0.000084 0.000111 0.000100 10 H 0.006666 -0.000447 0.000109 -0.000001 -0.000002 0.000001 11 N 0.362504 -0.008924 -0.001092 -0.000002 0.000031 -0.000023 12 H -0.039040 0.006809 -0.000035 -0.000000 0.000001 -0.000001 13 H 0.473262 -0.000178 0.000037 0.000000 0.000000 -0.000000 14 H -0.000178 0.606651 -0.007082 -0.000001 0.000037 0.000061 15 H 0.000037 -0.007082 0.592728 0.000191 -0.001259 -0.001330 16 H 0.000000 -0.000001 0.000191 0.555832 -0.029079 -0.028380 17 H 0.000000 0.000037 -0.001259 -0.029079 0.583963 -0.053811 18 H -0.000000 0.000061 -0.001330 -0.028380 -0.053811 0.583203 Mulliken charges: 1 1 C -0.142327 2 O -0.458331 3 C 0.307066 4 C 0.007060 5 C -0.346114 6 C 0.334033 7 C -0.053033 8 C -0.268934 9 H 0.088349 10 H 0.071467 11 N -0.510456 12 H 0.216510 13 H 0.215980 14 H 0.068268 15 H 0.083370 16 H 0.132808 17 H 0.126605 18 H 0.127679 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244765 2 O -0.458331 3 C 0.307066 4 C 0.090430 5 C -0.277845 6 C 0.334033 7 C 0.018434 8 C -0.180585 11 N -0.077966 Electronic spatial extent (au): = 1375.4371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4723 Y= -1.2234 Z= 1.0396 Tot= 1.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8099 YY= -49.4003 ZZ= -58.5296 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7700 YY= 1.1797 ZZ= -7.9497 XY= -3.4032 XZ= -4.4371 YZ= -0.4210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1445 YYY= 0.3940 ZZZ= 0.7703 XYY= -7.8764 XXY= -8.8527 XXZ= 17.4088 XZZ= 6.9325 YZZ= -0.0571 YYZ= 0.7455 XYZ= 1.5068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.3606 YYYY= -330.2847 ZZZZ= -75.8154 XXXY= -14.4375 XXXZ= -68.9776 YYYX= 11.1509 YYYZ= -1.0093 ZZZX= -3.7330 ZZZY= -0.3436 XXYY= -267.1793 XXZZ= -263.9835 YYZZ= -78.6420 XXYZ= -5.5519 YYXZ= -3.5295 ZZXY= -0.4134 N-N= 4.243099978132D+02 E-N=-1.785908984608D+03 KE= 4.005930133799D+02 Unable to Open any file for archive entry. 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6,-0.2436413\Quadrupole=0.7406831,-5.8852284,5.1445453,2.7504318,2.444 3271,1.8803318\PG=C01 [X(C7H9N1O1)]\\@ The archive entry for this job was punched. THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 8 minutes 26.3 seconds. Elapsed time: 0 days 0 hours 8 minutes 27.9 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 07:15:37 2026.