Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/546971/Gau-19250.inp" -scrdir="/scratch/webmo-13362/546971/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19251. 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-Nov-2020 ****************************************** %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; ----------------------------- C11H15O2N 4-morpholinoanisole ----------------------------- 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 6 A8 5 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 C 12 B13 11 A12 6 D11 0 H 14 B14 12 A13 11 D12 0 H 14 B15 12 A14 11 D13 0 O 14 B16 12 A15 11 D14 0 C 17 B17 14 A16 12 D15 0 C 11 B18 6 A17 5 D16 0 H 19 B19 11 A18 6 D17 0 H 19 B20 11 A19 6 D18 0 H 18 B21 19 A20 11 D19 0 H 18 B22 19 A21 11 D20 0 H 12 B23 11 A22 6 D21 0 H 5 B24 4 A23 3 D22 0 H 4 B25 3 A24 8 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.41623 B2 1.36952 B3 1.39485 B4 1.40107 B5 1.39971 B6 1.41033 B7 1.38528 B8 1.08578 B9 1.08616 B10 1.42102 B11 1.46953 B12 1.0931 B13 1.52649 B14 1.09433 B15 1.10269 B16 1.421 B17 1.42041 B18 1.45969 B19 1.09542 B20 1.10656 B21 1.09433 B22 1.10245 B23 1.10562 B24 1.08455 B25 1.08432 B26 1.09184 B27 1.09875 B28 1.09879 A1 117.89089 A2 125.17079 A3 120.12551 A4 121.48939 A5 117.49245 A6 121.37636 A7 120.92317 A8 119.42174 A9 123.18858 A10 116.13375 A11 109.69802 A12 109.79761 A13 110.53822 A14 109.4813 A15 111.33286 A16 110.58557 A17 117.36742 A18 109.03668 A19 112.14498 A20 110.43062 A21 109.33362 A22 110.91149 A23 118.14408 A24 121.06853 A25 106.04068 A26 111.67772 A27 111.67527 D1 -0.36305 D2 179.60627 D3 1.03593 D4 -0.27618 D5 -0.73435 D6 179.75434 D7 177.7556 D8 177.70198 D9 123.22588 D10 46.67757 D11 167.05541 D12 174.97453 D13 -65.14707 D14 56.83143 D15 -58.45352 D16 -11.20494 D17 -48.18143 D18 71.35518 D19 -175.46698 D20 64.86259 D21 -72.15725 D22 -178.55658 D23 179.95514 D24 179.97076 D25 -61.17265 D26 61.114 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 1.416227 3 6 0 1.210434 0.000000 2.056872 4 6 0 2.453926 -0.007225 1.424981 5 6 0 3.629821 0.001883 2.186673 6 6 0 3.594614 -0.003294 3.585933 7 6 0 2.327590 -0.012043 4.205282 8 6 0 1.160179 -0.000247 3.459616 9 1 0 0.188528 -0.011093 3.944072 10 1 0 2.263603 -0.053292 5.288772 11 7 0 4.763342 -0.042102 4.393307 12 6 0 4.918313 1.053046 5.360863 13 1 0 3.978728 1.205638 5.898236 14 6 0 6.024580 0.711375 6.355659 15 1 0 6.211314 1.555209 7.026949 16 1 0 5.721463 -0.161669 6.957184 17 8 0 7.252399 0.444705 5.691899 18 6 0 7.101453 -0.629704 4.775148 19 6 0 6.029941 -0.329304 3.727025 20 1 0 5.902682 -1.203338 3.079099 21 1 0 6.371475 0.514979 3.098529 22 1 0 8.075753 -0.768331 4.296529 23 1 0 6.835817 -1.553999 5.314141 24 1 0 5.169755 1.999850 4.848290 25 1 0 4.578947 0.019965 1.662194 26 1 0 2.532036 -0.007998 0.343479 27 1 0 -1.049332 -0.000535 -0.301698 28 1 0 0.492319 0.894514 -0.405863 29 1 0 0.493258 -0.894052 -0.405832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416227 0.000000 3 C 2.386603 1.369517 0.000000 4 C 2.837671 2.453952 1.394851 0.000000 5 C 4.237587 3.710687 2.422868 1.401067 0.000000 6 C 5.077418 4.198677 2.832376 2.443542 1.399712 7 C 4.806477 3.632719 2.421538 2.783174 2.402245 8 C 3.648967 2.349778 1.403644 2.411134 2.778403 9 H 3.948591 2.534890 2.146145 3.387899 3.864081 10 H 5.753073 4.485905 3.399585 3.868749 3.390076 11 N 6.480150 5.617313 4.252512 3.761061 2.481136 12 C 7.351025 6.392094 5.076774 4.763250 3.583383 13 H 7.216165 6.113285 4.886010 4.879147 3.917456 14 C 8.786127 7.823018 6.493199 6.130052 4.859906 15 H 9.506688 8.513478 7.220052 6.923959 5.701333 16 H 9.009089 7.966397 6.662476 6.426968 5.211477 17 O 9.229993 8.430683 7.065163 6.437093 5.060214 18 C 8.580746 7.880959 6.518410 5.762865 4.376224 19 C 7.096432 6.465943 5.111311 4.265094 2.871052 20 H 6.765392 6.249385 4.950774 4.007582 2.723027 21 H 7.103646 6.609920 5.290237 4.291929 2.934521 22 H 9.179775 8.608383 7.262162 6.358460 4.981067 23 H 8.796784 8.021037 6.683536 6.059624 4.741332 24 H 7.364216 6.519573 5.240958 4.808651 3.667079 25 H 4.871349 4.585592 3.391615 2.138393 1.084548 26 H 2.555240 2.749920 2.163889 1.084320 2.145366 27 H 1.091843 2.013048 3.266404 3.905673 5.299668 28 H 1.098753 2.088671 2.716783 2.830728 4.166768 29 H 1.098786 2.088667 2.716354 2.825342 4.166751 6 7 8 9 10 6 C 0.000000 7 C 1.410326 0.000000 8 C 2.437712 1.385282 0.000000 9 H 3.424871 2.154952 1.085781 0.000000 10 H 2.161886 1.086161 2.136859 2.473041 0.000000 11 N 1.421015 2.443183 3.722407 4.596922 2.655312 12 C 2.453245 3.030120 4.341399 5.050798 2.876920 13 H 2.637386 2.659906 3.917301 4.434502 2.213144 14 C 3.753248 4.337648 5.705775 6.355880 3.983455 15 H 4.595285 5.049891 6.376462 6.944882 4.603581 16 H 3.989224 4.371925 5.750161 6.301975 3.840852 17 O 4.244430 5.164532 6.503554 7.291153 5.029771 18 C 3.755602 4.847270 6.117645 6.990129 4.899067 19 C 2.461099 3.746569 4.888186 5.854098 4.086629 20 H 2.650314 3.933033 4.907500 5.900947 4.410007 21 H 2.866554 4.225596 5.249138 6.262630 4.689852 22 H 4.601177 5.798420 7.008248 7.931327 5.939437 23 H 3.987077 4.891963 6.169787 6.960179 4.812266 24 H 2.843800 3.541055 4.691002 5.447396 3.585406 25 H 2.161070 3.396605 3.862527 4.948102 4.303284 26 H 3.412126 3.867213 3.404756 4.296081 4.952780 27 H 6.056395 5.631750 4.362273 4.422553 6.498590 28 H 5.134659 5.045069 4.023501 4.453578 6.038597 29 H 5.132840 5.040346 4.023103 4.449061 6.022417 11 12 13 14 15 11 N 0.000000 12 C 1.469534 0.000000 13 H 2.106487 1.093103 0.000000 14 C 2.451382 1.526494 2.153843 0.000000 15 H 3.403542 2.167916 2.525991 1.094329 0.000000 16 H 2.739664 2.160746 2.455204 1.102687 1.786755 17 O 2.849338 2.434670 3.367271 1.420996 2.024706 18 C 2.440869 2.817944 3.792258 2.335844 3.261411 19 C 1.459688 2.411646 3.358226 2.827147 3.804443 20 H 2.091341 3.356590 4.177595 3.796951 4.826009 21 H 2.138430 2.742144 3.747081 3.281434 4.066967 22 H 3.392468 3.797321 4.821580 3.261419 4.041060 23 H 2.725604 3.236616 4.014937 2.621980 3.604287 24 H 2.131137 1.105618 1.775304 2.159411 2.455424 25 H 2.738034 3.855202 4.439611 4.959488 5.813966 26 H 4.623959 5.656349 5.866955 6.990112 7.787778 27 H 7.472080 8.293819 8.073130 9.739992 10.432947 28 H 6.492374 7.271155 7.210653 8.738286 9.401602 29 H 6.480059 7.525097 7.503231 8.882042 9.692331 16 17 18 19 20 16 H 0.000000 17 O 2.076632 0.000000 18 C 2.623873 1.420413 0.000000 19 C 3.249183 2.440128 1.528706 0.000000 20 H 4.019634 3.371129 2.154691 1.095417 0.000000 21 H 3.971094 2.739806 2.157365 1.106557 1.781224 22 H 3.604137 2.023963 1.094327 2.168508 2.528558 23 H 2.424862 2.076309 1.102450 2.160614 2.447268 24 H 3.069850 2.732683 3.263642 2.724355 3.731974 25 H 5.419895 4.854511 4.059014 2.547725 2.292676 26 H 7.344192 7.147892 6.395763 4.877187 4.502633 27 H 9.927789 10.248911 9.623177 8.151981 7.823491 28 H 9.092521 9.115026 8.535032 7.017389 6.768897 29 H 9.060051 9.201118 8.401231 6.932121 6.442225 21 22 23 24 25 21 H 0.000000 22 H 2.446764 0.000000 23 H 3.066794 1.786127 0.000000 24 H 2.590489 4.051183 3.952545 0.000000 25 H 2.349735 4.448459 4.572477 3.797395 0.000000 26 H 4.754482 6.851095 6.754268 5.593062 2.435084 27 H 8.178978 10.246969 9.804411 8.318712 5.961109 28 H 6.854873 9.076674 8.885585 7.120836 4.662855 29 H 6.987085 8.923129 8.566311 7.605925 4.669583 26 27 28 29 26 H 0.000000 27 H 3.639026 0.000000 28 H 2.352974 1.785680 0.000000 29 H 2.345884 1.785721 1.788566 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989197 -0.673017 0.239169 2 8 0 4.168483 0.438259 -0.072588 3 6 0 2.811484 0.253553 -0.068900 4 6 0 2.165233 -0.950248 0.211872 5 6 0 0.765929 -1.018094 0.193602 6 6 0 -0.016119 0.098576 -0.123641 7 6 0 0.657062 1.301929 -0.419930 8 6 0 2.039517 1.382728 -0.383936 9 1 0 2.550392 2.311971 -0.617248 10 1 0 0.082568 2.178201 -0.706025 11 7 0 -1.434564 0.058736 -0.199212 12 6 0 -2.155643 1.002146 0.666555 13 1 0 -1.706646 1.995325 0.583656 14 6 0 -3.622384 1.069566 0.249052 15 1 0 -4.189800 1.700001 0.940534 16 1 0 -3.696884 1.496709 -0.764810 17 8 0 -4.229308 -0.214827 0.283793 18 6 0 -3.541597 -1.115503 -0.572600 19 6 0 -2.070967 -1.254762 -0.179158 20 1 0 -1.564583 -1.908146 -0.897909 21 1 0 -2.011226 -1.732035 0.817391 22 1 0 -4.053348 -2.078822 -0.484964 23 1 0 -3.608783 -0.771450 -1.617832 24 1 0 -2.092910 0.692480 1.726066 25 1 0 0.296366 -1.964152 0.440036 26 1 0 2.728385 -1.843426 0.458535 27 1 0 6.018594 -0.313970 0.179610 28 1 0 4.795559 -1.048741 1.253365 29 1 0 4.850580 -1.493802 -0.478068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4196745 0.2932868 0.2700870 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.9626443076 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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. 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) = -633.365962648 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 240 NOA= 52 NOB= 52 NVA= 188 NVB= 188 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= 29 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= 3.26D-13 3.33D-08 XBig12= 4.27D+01 1.11D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.26D-13 3.33D-08 XBig12= 5.61D-02 1.35D-01. 3 vectors produced by pass 2 Test12= 3.26D-13 3.33D-08 XBig12= 3.05D-04 1.02D-02. 3 vectors produced by pass 3 Test12= 3.26D-13 3.33D-08 XBig12= 5.47D-07 1.87D-04. 3 vectors produced by pass 4 Test12= 3.26D-13 3.33D-08 XBig12= 9.34D-10 7.21D-06. 3 vectors produced by pass 5 Test12= 3.26D-13 3.33D-08 XBig12= 2.31D-12 3.34D-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 = 137.5912 Anisotropy = 64.9237 XX= 140.5263 YX= -34.6342 ZX= 9.5961 XY= -31.0963 YY= 149.4597 ZY= -8.5645 XZ= 8.6355 YZ= -8.8429 ZZ= 122.7875 Eigenvalues: 111.6766 120.2233 180.8736 2 O Isotropic = 244.1807 Anisotropy = 70.6313 XX= 263.8200 YX= 25.2377 ZX= -7.1309 XY= 61.0599 YY= 185.4015 ZY= 28.6421 XZ= -18.7025 YZ= 28.8320 ZZ= 283.3207 Eigenvalues: 158.3644 282.9095 291.2682 3 C Isotropic = 44.3352 Anisotropy = 119.9845 XX= -23.0883 YX= 2.3645 ZX= -5.4264 XY= -3.8263 YY= 38.5810 ZY= 21.8938 XZ= -5.4836 YZ= 25.6654 ZZ= 117.5128 Eigenvalues: -23.3002 31.9809 124.3248 4 C Isotropic = 86.6039 Anisotropy = 141.4866 XX= 55.4599 YX= 34.1861 ZX= -13.0909 XY= 16.0910 YY= 34.9092 ZY= 37.8079 XZ= -6.8614 YZ= 43.8418 ZZ= 169.4425 Eigenvalues: 8.1753 70.7080 180.9283 5 C Isotropic = 79.8184 Anisotropy = 149.8166 XX= 51.7844 YX= -32.1794 ZX= 6.9159 XY= -14.9991 YY= 19.5914 ZY= 39.2676 XZ= 19.7166 YZ= 45.4797 ZZ= 168.0794 Eigenvalues: -4.0208 63.7798 179.6961 6 C Isotropic = 51.7797 Anisotropy = 141.6148 XX= -16.8725 YX= -6.3763 ZX= -2.5408 XY= -5.6388 YY= 36.1769 ZY= 29.6659 XZ= -7.9913 YZ= 36.1651 ZZ= 136.0347 Eigenvalues: -17.5630 26.7125 146.1895 7 C Isotropic = 73.5246 Anisotropy = 146.7030 XX= 41.0700 YX= 25.9951 ZX= -11.9002 XY= 27.5714 YY= 22.4878 ZY= 38.0696 XZ= -19.6463 YZ= 52.7354 ZZ= 157.0160 Eigenvalues: -9.5529 58.8000 171.3266 8 C Isotropic = 77.5770 Anisotropy = 134.8457 XX= 54.6249 YX= -27.1630 ZX= 3.8775 XY= -23.6959 YY= 21.8964 ZY= 38.0483 XZ= 1.0571 YZ= 42.2537 ZZ= 156.2096 Eigenvalues: -0.6708 65.9276 167.4741 9 H Isotropic = 25.5716 Anisotropy = 5.7386 XX= 28.6702 YX= -1.5920 ZX= 0.5316 XY= -1.1040 YY= 26.2133 ZY= -1.2788 XZ= 0.5851 YZ= -1.0735 ZZ= 21.8312 Eigenvalues: 21.5287 25.7887 29.3973 10 H Isotropic = 25.4754 Anisotropy = 8.7696 XX= 29.5340 YX= 3.3305 ZX= -1.5643 XY= 2.0214 YY= 25.4002 ZY= -1.5600 XZ= -1.5808 YZ= -1.7797 ZZ= 21.4922 Eigenvalues: 20.8322 24.2722 31.3218 11 N Isotropic = 192.0992 Anisotropy = 41.7349 XX= 216.7345 YX= 14.4287 ZX= 3.6929 XY= 4.9082 YY= 156.2686 ZY= -7.7935 XZ= 3.3925 YZ= 28.0512 ZZ= 203.2943 Eigenvalues: 152.9675 203.4076 219.9224 12 C Isotropic = 136.5306 Anisotropy = 31.2581 XX= 139.5045 YX= -12.4654 ZX= -3.9568 XY= -13.7730 YY= 138.0119 ZY= 11.7677 XZ= -16.5652 YZ= 0.6307 ZZ= 132.0754 Eigenvalues: 123.7480 128.4744 157.3694 13 H Isotropic = 29.2035 Anisotropy = 5.8840 XX= 30.3579 YX= 0.4316 ZX= -1.0680 XY= 1.7134 YY= 32.6652 ZY= 0.8122 XZ= -2.6156 YZ= 1.7689 ZZ= 24.5874 Eigenvalues: 23.7810 30.7033 33.1262 14 C Isotropic = 123.7793 Anisotropy = 48.5732 XX= 115.9517 YX= 16.8712 ZX= 6.2896 XY= 21.5904 YY= 146.9639 ZY= -7.5282 XZ= 0.4591 YZ= 4.1006 ZZ= 108.4223 Eigenvalues: 103.7139 111.4626 156.1615 15 H Isotropic = 28.5125 Anisotropy = 7.4980 XX= 29.1069 YX= -1.2322 ZX= -1.0254 XY= -2.6579 YY= 31.1765 ZY= 2.6017 XZ= -2.5450 YZ= 2.4899 ZZ= 25.2542 Eigenvalues: 24.0780 27.9484 33.5112 16 H Isotropic = 28.4164 Anisotropy = 7.3237 XX= 28.3315 YX= -0.2188 ZX= 1.8568 XY= -0.2179 YY= 30.9936 ZY= -5.0855 XZ= 2.1836 YZ= -2.4941 ZZ= 25.9241 Eigenvalues: 23.3213 28.6291 33.2989 17 O Isotropic = 291.4411 Anisotropy = 57.7722 XX= 292.5484 YX= 2.5398 ZX= 0.3769 XY= 2.9596 YY= 262.4418 ZY= -25.2585 XZ= -6.0788 YZ= -27.2530 ZZ= 319.3332 Eigenvalues: 252.1191 292.2483 329.9559 18 C Isotropic = 124.6385 Anisotropy = 47.4257 XX= 118.6788 YX= -17.7780 ZX= -7.5610 XY= -18.3397 YY= 127.9088 ZY= 23.7481 XZ= -14.0735 YZ= 10.9194 ZZ= 127.3280 Eigenvalues: 104.2930 113.3669 156.2557 19 C Isotropic = 142.1279 Anisotropy = 18.3949 XX= 138.0376 YX= 9.5952 ZX= 6.1543 XY= 11.3082 YY= 145.5223 ZY= -3.9100 XZ= 0.1129 YZ= 9.7040 ZZ= 142.8237 Eigenvalues: 130.6085 141.3840 154.3912 20 H Isotropic = 29.6890 Anisotropy = 5.9467 XX= 30.2205 YX= -0.2338 ZX= -0.0965 XY= -1.1849 YY= 31.4505 ZY= 2.8630 XZ= 0.2654 YZ= 4.3450 ZZ= 27.3960 Eigenvalues: 25.2505 30.1630 33.6535 21 H Isotropic = 29.3202 Anisotropy = 7.2258 XX= 29.2921 YX= 0.8519 ZX= 0.8755 XY= 0.2375 YY= 31.2569 ZY= -4.9638 XZ= -0.1540 YZ= -3.8090 ZZ= 27.4115 Eigenvalues: 24.4702 29.3530 34.1374 22 H Isotropic = 28.4516 Anisotropy = 7.3400 XX= 28.8504 YX= 1.3423 ZX= 0.0940 XY= 3.0077 YY= 31.6069 ZY= 2.1000 XZ= 0.4746 YZ= 2.4326 ZZ= 24.8975 Eigenvalues: 24.1713 27.8386 33.3449 23 H Isotropic = 28.4995 Anisotropy = 6.9197 XX= 28.2971 YX= -0.8792 ZX= 1.3427 XY= -0.8119 YY= 25.4669 ZY= 3.8795 XZ= 2.3888 YZ= 1.2084 ZZ= 31.7347 Eigenvalues: 24.0579 28.3281 33.1127 24 H Isotropic = 29.3443 Anisotropy = 7.6214 XX= 28.4770 YX= -1.2810 ZX= -0.4513 XY= -1.3272 YY= 26.5397 ZY= 3.1722 XZ= -2.4498 YZ= 1.8556 ZZ= 33.0163 Eigenvalues: 25.4574 28.1503 34.4253 25 H Isotropic = 25.8460 Anisotropy = 9.4928 XX= 31.1526 YX= -2.6112 ZX= 1.3251 XY= -2.1269 YY= 25.3938 ZY= -1.4225 XZ= 0.7977 YZ= -0.8633 ZZ= 20.9914 Eigenvalues: 20.6884 24.6751 32.1745 26 H Isotropic = 25.9802 Anisotropy = 7.4679 XX= 30.1228 YX= 2.1114 ZX= -0.2544 XY= 1.7325 YY= 26.2563 ZY= -1.1650 XZ= -0.2839 YZ= -0.8487 ZZ= 21.5614 Eigenvalues: 21.3527 25.6290 30.9588 27 H Isotropic = 28.3742 Anisotropy = 8.2022 XX= 33.5262 YX= -0.2202 ZX= 0.3506 XY= -2.3566 YY= 27.2440 ZY= -0.8829 XZ= 0.8738 YZ= -0.8174 ZZ= 24.3524 Eigenvalues: 24.1138 27.1665 33.8424 28 H Isotropic = 28.7295 Anisotropy = 8.0154 XX= 28.4059 YX= -2.5159 ZX= 2.8667 XY= -0.9307 YY= 28.2622 ZY= -3.7778 XZ= 2.4094 YZ= -3.0030 ZZ= 29.5202 Eigenvalues: 25.3631 26.7522 34.0731 29 H Isotropic = 28.7227 Anisotropy = 7.9622 XX= 28.6704 YX= -3.7179 ZX= -1.1991 XY= -2.1853 YY= 31.2972 ZY= 2.5667 XZ= -1.5816 YZ= 1.6570 ZZ= 26.2006 Eigenvalues: 25.3840 26.7533 34.0308 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17124 -19.14652 -14.33848 -10.23743 -10.23724 Alpha occ. eigenvalues -- -10.23010 -10.22991 -10.21402 -10.21331 -10.21265 Alpha occ. eigenvalues -- -10.18385 -10.18326 -10.18319 -10.18089 -1.05662 Alpha occ. eigenvalues -- -1.03462 -0.93284 -0.83817 -0.77316 -0.75259 Alpha occ. eigenvalues -- -0.74196 -0.70536 -0.66570 -0.65617 -0.60505 Alpha occ. eigenvalues -- -0.58878 -0.56085 -0.53573 -0.51377 -0.48434 Alpha occ. eigenvalues -- -0.47425 -0.46906 -0.46336 -0.45271 -0.45054 Alpha occ. eigenvalues -- -0.43555 -0.43153 -0.41904 -0.40685 -0.39140 Alpha occ. eigenvalues -- -0.38169 -0.37097 -0.36599 -0.35815 -0.34823 Alpha occ. eigenvalues -- -0.32180 -0.31748 -0.30712 -0.26244 -0.24582 Alpha occ. eigenvalues -- -0.24230 -0.18638 Alpha virt. eigenvalues -- 0.00306 0.02311 0.09214 0.09941 0.10983 Alpha virt. eigenvalues -- 0.11455 0.12394 0.12781 0.14080 0.14906 Alpha virt. eigenvalues -- 0.15379 0.15628 0.16056 0.16589 0.17018 Alpha virt. eigenvalues -- 0.17250 0.18396 0.18647 0.19823 0.20761 Alpha virt. eigenvalues -- 0.23019 0.24112 0.24853 0.25108 0.26313 Alpha virt. eigenvalues -- 0.27419 0.28066 0.33584 0.35109 0.35278 Alpha virt. eigenvalues -- 0.38667 0.48129 0.49830 0.50818 0.52862 Alpha virt. eigenvalues -- 0.53219 0.53847 0.54743 0.55545 0.55896 Alpha virt. eigenvalues -- 0.56484 0.56832 0.58025 0.58804 0.59498 Alpha virt. eigenvalues -- 0.59771 0.61277 0.61988 0.62538 0.63013 Alpha virt. eigenvalues -- 0.64778 0.67127 0.68133 0.68372 0.72561 Alpha virt. eigenvalues -- 0.74509 0.75235 0.76311 0.77774 0.79376 Alpha virt. eigenvalues -- 0.82430 0.84073 0.84238 0.84731 0.84925 Alpha virt. eigenvalues -- 0.85239 0.86145 0.87299 0.87837 0.88730 Alpha virt. eigenvalues -- 0.89478 0.91595 0.92297 0.93042 0.93970 Alpha virt. eigenvalues -- 0.94400 0.95944 0.97330 0.99799 1.00917 Alpha virt. eigenvalues -- 1.01435 1.03824 1.05281 1.06691 1.08937 Alpha virt. eigenvalues -- 1.13369 1.15875 1.17196 1.17838 1.19272 Alpha virt. eigenvalues -- 1.20419 1.24227 1.26646 1.29349 1.31319 Alpha virt. eigenvalues -- 1.35692 1.37325 1.37942 1.40180 1.41166 Alpha virt. eigenvalues -- 1.42687 1.46304 1.46835 1.48419 1.51980 Alpha virt. eigenvalues -- 1.52725 1.53198 1.56296 1.62315 1.66907 Alpha virt. eigenvalues -- 1.68381 1.70155 1.71722 1.78503 1.79057 Alpha virt. eigenvalues -- 1.81415 1.83010 1.84239 1.85429 1.86201 Alpha virt. eigenvalues -- 1.89649 1.92686 1.96209 1.97009 1.97988 Alpha virt. eigenvalues -- 1.99317 2.00855 2.01196 2.03061 2.04683 Alpha virt. eigenvalues -- 2.06433 2.07193 2.09871 2.10429 2.11079 Alpha virt. eigenvalues -- 2.11985 2.12531 2.14524 2.15284 2.17853 Alpha virt. eigenvalues -- 2.20330 2.24816 2.25504 2.26330 2.29956 Alpha virt. eigenvalues -- 2.31810 2.32268 2.35568 2.35959 2.42061 Alpha virt. eigenvalues -- 2.44282 2.45655 2.48995 2.50151 2.54025 Alpha virt. eigenvalues -- 2.55184 2.59340 2.61367 2.63391 2.66707 Alpha virt. eigenvalues -- 2.69628 2.70269 2.74549 2.74648 2.77112 Alpha virt. eigenvalues -- 2.79331 2.80508 2.87128 2.94209 2.99149 Alpha virt. eigenvalues -- 3.01899 3.05562 3.22251 3.43928 3.95191 Alpha virt. eigenvalues -- 4.06076 4.11404 4.12031 4.13033 4.20939 Alpha virt. eigenvalues -- 4.23953 4.32657 4.32900 4.37916 4.45632 Alpha virt. eigenvalues -- 4.51804 4.54217 4.79405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890466 0.252628 -0.044166 -0.006805 0.000407 -0.000010 2 O 0.252628 8.204935 0.276280 -0.061721 0.003981 0.000171 3 C -0.044166 0.276280 4.514692 0.478293 -0.004290 -0.033959 4 C -0.006805 -0.061721 0.478293 5.126642 0.457836 -0.010444 5 C 0.000407 0.003981 -0.004290 0.457836 5.046627 0.534388 6 C -0.000010 0.000171 -0.033959 -0.010444 0.534388 4.547094 7 C -0.000121 0.003172 -0.019790 -0.041991 -0.057096 0.524467 8 C 0.004132 -0.053280 0.536892 -0.065074 -0.039524 -0.019327 9 H -0.000227 0.000099 -0.036721 0.007772 0.000104 0.004042 10 H 0.000003 -0.000057 0.004513 0.000092 0.007038 -0.042410 11 N -0.000000 0.000000 0.000271 0.006251 -0.071154 0.297240 12 C -0.000000 -0.000000 0.000000 -0.000049 0.001946 -0.037291 13 H 0.000000 -0.000000 -0.000006 0.000011 -0.000324 -0.007391 14 C 0.000000 0.000000 -0.000000 0.000002 -0.000113 0.003447 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000004 -0.000050 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000004 -0.000360 17 O -0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000118 18 C 0.000000 -0.000000 0.000000 -0.000005 0.000607 0.003323 19 C 0.000000 -0.000000 -0.000003 0.000111 -0.009102 -0.042285 20 H 0.000000 0.000000 -0.000012 0.000097 0.004256 -0.004520 21 H 0.000000 0.000000 -0.000003 -0.000193 0.002106 -0.002596 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000085 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000219 24 H 0.000000 0.000000 -0.000008 -0.000092 0.001834 0.000881 25 H -0.000009 -0.000048 0.003148 -0.042092 0.351609 -0.040440 26 H 0.005978 -0.007729 -0.045598 0.350023 -0.035538 0.002960 27 H 0.386314 -0.033859 0.003219 0.000208 0.000003 -0.000000 28 H 0.361719 -0.036283 -0.004054 0.005003 -0.000218 0.000003 29 H 0.361261 -0.036182 -0.004485 0.005145 -0.000159 -0.000008 7 8 9 10 11 12 1 C -0.000121 0.004132 -0.000227 0.000003 -0.000000 -0.000000 2 O 0.003172 -0.053280 0.000099 -0.000057 0.000000 -0.000000 3 C -0.019790 0.536892 -0.036721 0.004513 0.000271 0.000000 4 C -0.041991 -0.065074 0.007772 0.000092 0.006251 -0.000049 5 C -0.057096 -0.039524 0.000104 0.007038 -0.071154 0.001946 6 C 0.524467 -0.019327 0.004042 -0.042410 0.297240 -0.037291 7 C 4.982115 0.529192 -0.040505 0.346893 -0.064407 -0.010124 8 C 0.529192 4.973793 0.343174 -0.040374 0.004743 0.000079 9 H -0.040505 0.343174 0.593312 -0.006885 -0.000096 0.000001 10 H 0.346893 -0.040374 -0.006885 0.604896 -0.005025 -0.000114 11 N -0.064407 0.004743 -0.000096 -0.005025 7.012817 0.304315 12 C -0.010124 0.000079 0.000001 -0.000114 0.304315 5.038745 13 H 0.005291 -0.000068 0.000012 0.002672 -0.039163 0.357002 14 C 0.000207 -0.000002 -0.000000 -0.000327 -0.043636 0.343801 15 H -0.000005 0.000000 0.000000 0.000016 0.003875 -0.035927 16 H 0.000013 0.000000 -0.000000 0.000107 -0.000214 -0.053485 17 O 0.000001 0.000000 0.000000 -0.000000 -0.007746 -0.043489 18 C -0.000183 0.000002 -0.000000 -0.000010 -0.044029 -0.016214 19 C 0.005097 -0.000116 0.000002 -0.000099 0.307785 -0.044311 20 H 0.000077 -0.000024 0.000000 -0.000006 -0.039515 0.006513 21 H -0.000040 0.000010 -0.000000 0.000024 -0.052815 -0.007939 22 H 0.000003 -0.000000 0.000000 0.000000 0.003933 -0.000359 23 H -0.000011 -0.000000 -0.000000 0.000008 -0.000713 -0.000988 24 H 0.001276 0.000014 -0.000001 0.000403 -0.055902 0.342552 25 H 0.005559 0.000613 0.000015 -0.000187 -0.012044 0.000044 26 H 0.000755 0.004669 -0.000181 0.000016 -0.000108 0.000001 27 H 0.000004 -0.000110 -0.000030 -0.000000 -0.000000 0.000000 28 H -0.000004 0.000065 0.000033 -0.000000 0.000000 0.000000 29 H -0.000002 0.000019 0.000027 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 C -0.000006 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C 0.000011 0.000002 -0.000000 -0.000000 0.000000 -0.000005 5 C -0.000324 -0.000113 0.000004 -0.000004 -0.000008 0.000607 6 C -0.007391 0.003447 -0.000050 -0.000360 -0.000118 0.003323 7 C 0.005291 0.000207 -0.000005 0.000013 0.000001 -0.000183 8 C -0.000068 -0.000002 0.000000 0.000000 0.000000 0.000002 9 H 0.000012 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.002672 -0.000327 0.000016 0.000107 -0.000000 -0.000010 11 N -0.039163 -0.043636 0.003875 -0.000214 -0.007746 -0.044029 12 C 0.357002 0.343801 -0.035927 -0.053485 -0.043489 -0.016214 13 H 0.585734 -0.020733 -0.000394 -0.000874 0.003064 0.000108 14 C -0.020733 4.863703 0.372392 0.349995 0.263530 -0.040105 15 H -0.000394 0.372392 0.582111 -0.036770 -0.035654 0.006368 16 H -0.000874 0.349995 -0.036770 0.642676 -0.041853 -0.009143 17 O 0.003064 0.263530 -0.035654 -0.041853 8.182903 0.264089 18 C 0.000108 -0.040105 0.006368 -0.009143 0.264089 4.859005 19 C 0.005971 -0.015988 -0.000415 -0.001002 -0.043887 0.351461 20 H -0.000120 -0.000078 0.000010 0.000055 0.003034 -0.018748 21 H -0.000269 -0.000159 0.000091 0.000478 0.000300 -0.044292 22 H 0.000011 0.006420 -0.000199 -0.000071 -0.035655 0.372398 23 H 0.000064 -0.009155 -0.000066 0.015010 -0.041501 0.349963 24 H -0.039433 -0.041733 -0.001610 0.007132 0.000125 -0.000415 25 H -0.000005 -0.000010 0.000000 -0.000000 0.000000 -0.000022 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000003 -0.000012 -0.000003 -0.000000 0.000000 -0.000008 4 C 0.000111 0.000097 -0.000193 -0.000000 -0.000000 -0.000092 5 C -0.009102 0.004256 0.002106 -0.000006 -0.000017 0.001834 6 C -0.042285 -0.004520 -0.002596 -0.000085 -0.000219 0.000881 7 C 0.005097 0.000077 -0.000040 0.000003 -0.000011 0.001276 8 C -0.000116 -0.000024 0.000010 -0.000000 -0.000000 0.000014 9 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000099 -0.000006 0.000024 0.000000 0.000008 0.000403 11 N 0.307785 -0.039515 -0.052815 0.003933 -0.000713 -0.055902 12 C -0.044311 0.006513 -0.007939 -0.000359 -0.000988 0.342552 13 H 0.005971 -0.000120 -0.000269 0.000011 0.000064 -0.039433 14 C -0.015988 -0.000078 -0.000159 0.006420 -0.009155 -0.041733 15 H -0.000415 0.000010 0.000091 -0.000199 -0.000066 -0.001610 16 H -0.001002 0.000055 0.000478 -0.000071 0.015010 0.007132 17 O -0.043887 0.003034 0.000300 -0.035655 -0.041501 0.000125 18 C 0.351461 -0.018748 -0.044292 0.372398 0.349963 -0.000415 19 C 5.017937 0.355598 0.340235 -0.036601 -0.051896 -0.008014 20 H 0.355598 0.590217 -0.045366 -0.000480 -0.001452 -0.000346 21 H 0.340235 -0.045366 0.659769 -0.001590 0.007202 0.013530 22 H -0.036601 -0.000480 -0.001590 0.584011 -0.037081 0.000090 23 H -0.051896 -0.001452 0.007202 -0.037081 0.640441 0.000479 24 H -0.008014 -0.000346 0.013530 0.000090 0.000479 0.645269 25 H 0.007258 0.000145 0.002842 0.000018 0.000007 0.000058 26 H -0.000002 -0.000001 0.000007 0.000000 0.000000 0.000001 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000009 0.005978 0.386314 0.361719 0.361261 2 O -0.000048 -0.007729 -0.033859 -0.036283 -0.036182 3 C 0.003148 -0.045598 0.003219 -0.004054 -0.004485 4 C -0.042092 0.350023 0.000208 0.005003 0.005145 5 C 0.351609 -0.035538 0.000003 -0.000218 -0.000159 6 C -0.040440 0.002960 -0.000000 0.000003 -0.000008 7 C 0.005559 0.000755 0.000004 -0.000004 -0.000002 8 C 0.000613 0.004669 -0.000110 0.000065 0.000019 9 H 0.000015 -0.000181 -0.000030 0.000033 0.000027 10 H -0.000187 0.000016 -0.000000 -0.000000 0.000000 11 N -0.012044 -0.000108 -0.000000 0.000000 -0.000000 12 C 0.000044 0.000001 0.000000 0.000000 -0.000000 13 H -0.000005 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000010 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000022 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.007258 -0.000002 0.000000 0.000000 0.000000 20 H 0.000145 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.002842 0.000007 0.000000 -0.000000 0.000000 22 H 0.000018 0.000000 0.000000 -0.000000 0.000000 23 H 0.000007 0.000000 0.000000 -0.000000 0.000000 24 H 0.000058 0.000001 0.000000 -0.000000 0.000000 25 H 0.600557 -0.005755 -0.000000 -0.000001 0.000005 26 H -0.005755 0.598476 -0.000122 0.001691 0.002137 27 H -0.000000 -0.000122 0.541823 -0.032335 -0.032179 28 H -0.000001 0.001691 -0.032335 0.607062 -0.051272 29 H 0.000005 0.002137 -0.032179 -0.051272 0.607243 Mulliken charges: 1 1 C -0.211569 2 O -0.512107 3 C 0.375787 4 C -0.209020 5 C -0.195195 6 C 0.323498 7 C -0.169842 8 C -0.179496 9 H 0.136052 10 H 0.128814 11 N -0.504663 12 C -0.144710 13 H 0.148841 14 C -0.031461 15 H 0.146221 16 H 0.128310 17 O -0.467136 18 C -0.034160 19 C -0.137732 20 H 0.150666 21 H 0.128669 22 H 0.145242 23 H 0.129925 24 H 0.133910 25 H 0.128735 26 H 0.128320 27 H 0.167064 28 H 0.148590 29 H 0.148447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252533 2 O -0.512107 3 C 0.375787 4 C -0.080701 5 C -0.066460 6 C 0.323498 7 C -0.041028 8 C -0.043444 11 N -0.504663 12 C 0.138041 14 C 0.243070 17 O -0.467136 18 C 0.241007 19 C 0.141604 Electronic spatial extent (au): = 3976.5390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0434 Y= -0.9467 Z= 0.1681 Tot= 1.4189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0996 YY= -75.6355 ZZ= -85.3123 XY= -6.8525 XZ= 3.4564 YZ= 0.2897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7504 YY= 5.7136 ZZ= -3.9632 XY= -6.8525 XZ= 3.4564 YZ= 0.2897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.3704 YYY= 1.5159 ZZZ= 1.9508 XYY= -9.7956 XXY= -20.1697 XXZ= -1.6768 XZZ= -5.0540 YZZ= -0.2733 YYZ= -1.2124 XYZ= -8.5080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4304.5602 YYYY= -578.0250 ZZZZ= -185.8129 XXXY= -148.4953 XXXZ= 79.4340 YYYX= 15.1789 YYYZ= -5.7220 ZZZX= -1.8997 ZZZY= 2.7179 XXYY= -768.9432 XXZZ= -759.5625 YYZZ= -132.0144 XXYZ= 14.4808 YYXZ= -4.1440 ZZXY= -1.6731 N-N= 8.849626443076D+02 E-N=-3.243105017433D+03 KE= 6.274739830619D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C11H15N1O2\BESSELMAN\20-Nov-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C11H15O2N 4-morpholinoa nisole\\0,1\C\O,1,1.416226763\C,2,1.369516774,1,117.8908894\C,3,1.3948 51289,2,125.1707903,1,-0.36304636,0\C,4,1.401066935,3,120.1255064,2,17 9.6062703,0\C,5,1.399712143,4,121.4893923,3,1.03592784,0\C,6,1.4103255 91,5,117.492447,4,-0.27618057,0\C,7,1.385281875,6,121.3763576,5,-0.734 35146,0\H,8,1.085780967,7,120.9231699,6,179.754337,0\H,7,1.086161279,6 ,119.4217422,5,177.7556002,0\N,6,1.421015278,5,123.1885819,4,177.70197 72,0\C,11,1.469533889,6,116.1337461,5,123.2258837,0\H,12,1.093103415,1 1,109.698017,6,46.6775712,0\C,12,1.526493817,11,109.7976101,6,167.0554 122,0\H,14,1.094329275,12,110.538219,11,174.9745344,0\H,14,1.102686514 ,12,109.4813022,11,-65.14706505,0\O,14,1.420995798,12,111.332857,11,56 .83143194,0\C,17,1.420412844,14,110.5855737,12,-58.4535216,0\C,11,1.45 9687616,6,117.3674247,5,-11.20494169,0\H,19,1.095417001,11,109.0366827 ,6,-48.18143477,0\H,19,1.106557008,11,112.1449835,6,71.35518218,0\H,18 ,1.094327488,19,110.4306208,11,-175.4669757,0\H,18,1.102450162,19,109. 3336159,11,64.86258934,0\H,12,1.105618388,11,110.9114909,6,-72.1572514 5,0\H,5,1.084548232,4,118.1440839,3,-178.5565764,0\H,4,1.084319948,3,1 21.0685261,8,179.9551355,0\H,1,1.091842574,2,106.0406769,3,179.9707635 ,0\H,1,1.098752805,2,111.6777167,3,-61.17265108,0\H,1,1.098786423,2,11 1.6752669,3,61.1140004,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-633.3 659626\RMSD=9.270e-09\Dipole=-0.1148871,-0.0413639,-0.5447219\Quadrupo le=-4.7772447,-2.4730139,7.2502586,-2.1803606,-0.5208891,1.0192286\PG= C01 [X(C11H15N1O2)]\\@ The archive entry for this job was punched. ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 8 minutes 10.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 20 08:11:43 2020.