Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385394/Gau-586613.inp" -scrdir="/scratch/webmo-1704971/385394/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 586615. 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 3-Jun-2026 ****************************************** -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=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; -------------------------------------------- C11H13O3N piperonal O-NMe acetal conformer 3 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 6 A8 7 D7 0 C 10 B10 5 A9 6 D8 0 O 4 B11 5 A10 6 D9 0 H 11 B12 12 A11 4 D10 0 H 11 B13 12 A12 4 D11 0 H 3 B14 4 A13 5 D12 0 O 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 N 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 20 B22 19 A21 18 D20 0 H 18 B23 17 A22 16 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 17 B26 16 A25 1 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.5079 B2 1.40715 B3 1.37113 B4 1.39017 B5 1.37344 B6 1.4042 B7 1.08374 B8 1.08185 B9 1.37365 B10 1.43326 B11 1.37646 B12 1.08925 B13 1.09617 B14 1.08121 B15 1.42837 B16 1.43594 B17 1.52506 B18 1.4582 B19 1.45179 B20 1.09071 B21 1.09123 B22 1.10402 B23 1.09164 B24 1.10424 B25 1.09347 B26 1.09212 B27 1.10763 A1 119.44835 A2 117.07971 A3 122.19946 A4 121.78257 A5 116.60975 A6 118.98144 A7 121.56896 A8 128.51459 A9 105.41475 A10 109.44536 A11 109.47036 A12 109.45195 A13 122.01894 A14 110.84193 A15 109.0031 A16 104.7626 A17 101.38049 A18 114.68415 A19 109.79205 A20 109.53337 A21 112.62677 A22 113.17642 A23 110.85935 A24 108.73562 A25 109.31506 A26 108.64262 D1 -179.55791 D2 0.099 D3 0.07816 D4 -0.14014 D5 179.88483 D6 179.58154 D7 -178.18636 D8 -172.48406 D9 -178.29081 D10 133.82915 D11 -103.56799 D12 -179.95172 D13 64.38941 D14 -142.84971 D15 -5.15289 D16 27.97318 D17 -165.55184 D18 179.25308 D19 -62.17441 D20 58.36238 D21 147.13622 D22 -90.89828 D23 114.57782 D24 -126.45831 D25 -176.65762 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507901 3 6 0 1.225342 0.000000 2.199708 4 6 0 1.168693 -0.009420 3.569631 5 6 0 -0.037253 -0.020673 4.261115 6 6 0 -1.245527 -0.024595 3.608133 7 6 0 -1.202016 -0.013585 2.204648 8 1 0 -2.133275 -0.018125 1.650375 9 1 0 -2.181944 -0.040091 4.149692 10 8 0 0.204828 -0.063203 5.612599 11 6 0 1.615955 0.144324 5.753580 12 8 0 2.211798 -0.046572 4.466955 13 1 0 2.020540 -0.586092 6.453053 14 1 0 1.798592 1.170904 6.091764 15 1 0 2.164966 0.007970 1.664856 16 8 0 0.577015 -1.203753 -0.508200 17 6 0 1.338836 -0.896194 -1.685897 18 6 0 1.078333 0.584550 -1.941531 19 7 0 0.806972 1.066114 -0.592158 20 6 0 0.199187 2.383051 -0.529184 21 1 0 0.019707 2.657618 0.511031 22 1 0 0.878289 3.119389 -0.962105 23 1 0 -0.759838 2.434721 -1.073660 24 1 0 1.933599 1.101710 -2.380558 25 1 0 0.209437 0.721401 -2.609092 26 1 0 2.394807 -1.094650 -1.482886 27 1 0 1.007468 -1.534872 -2.507485 28 1 0 -1.047732 0.061189 -0.354071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517972 1.407147 0.000000 4 C 3.756088 2.369950 1.371125 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441909 2.844198 2.414575 1.373436 7 C 2.511076 1.389419 2.427401 2.735591 2.363425 8 H 2.697207 2.138104 3.403293 3.819242 3.348026 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110291 3.562761 2.259568 1.373652 11 C 5.977945 4.545100 3.578186 2.234573 2.233333 12 O 4.984767 3.694620 2.472988 1.376459 2.258599 13 H 6.787340 5.374069 4.366553 3.061425 3.059216 14 H 6.458757 5.061398 4.104599 2.855012 2.853324 15 H 2.731096 2.170663 1.081214 2.149658 3.404578 16 O 1.428368 2.417981 3.033500 4.290131 4.952108 17 C 2.331929 3.577148 3.989232 5.332531 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313710 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455121 5.514564 6.162811 23 H 2.767303 3.629005 4.536932 5.590457 5.917002 24 H 3.258777 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967599 6.295306 6.914569 26 H 3.021971 3.984741 4.015894 5.311215 6.329446 27 H 3.107781 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137387 3.419415 4.506990 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083735 0.000000 9 H 1.081851 2.178108 2.499887 0.000000 10 O 2.474450 3.687248 4.600866 2.799519 0.000000 11 C 3.580441 4.534404 5.560523 4.126803 1.433257 12 O 3.562464 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362982 6.375146 4.823325 2.067992 14 H 4.106616 5.051369 6.049736 4.591602 2.071884 15 H 3.925411 3.410046 4.298345 5.007230 4.408161 16 O 4.653631 3.455575 3.662081 5.537321 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855866 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782152 6.611028 21 H 4.288021 3.390615 3.618429 5.036343 5.784732 22 H 5.939891 4.916454 5.073319 6.743724 7.335474 23 H 5.310680 4.115462 3.914479 5.952351 7.202518 24 H 6.873124 5.665693 5.834545 7.802920 8.260522 25 H 6.428633 5.069960 4.917139 7.209697 8.259045 26 H 6.349450 5.263434 5.610682 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089247 2.066942 0.000000 14 H 1.096171 2.071954 1.807436 0.000000 15 H 4.127672 2.803021 4.827070 4.591750 0.000000 16 O 6.488960 5.363185 7.136128 7.119746 2.951616 17 C 7.517000 6.272280 8.173334 8.060787 3.567569 18 C 7.726420 6.538482 8.528024 8.086805 3.810412 19 N 6.463168 5.367143 7.337406 6.757892 2.838649 20 C 6.818524 5.908898 7.802870 6.918407 3.784060 21 H 6.029012 5.269463 7.059222 6.043123 3.599178 22 H 7.382114 6.424659 8.367790 7.375678 4.270526 23 H 7.582976 6.759131 8.573636 7.712724 4.684343 24 H 8.196444 6.948696 8.993827 8.473680 4.197043 25 H 8.499741 7.393894 9.333387 8.856205 4.753915 26 H 7.382961 6.044217 7.961020 7.928652 3.343183 27 H 8.451932 7.232445 9.067400 9.049541 4.596585 28 H 6.663749 5.820519 7.494679 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435943 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283030 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265150 2.197253 1.091641 2.113985 2.842113 25 H 2.873165 2.178175 1.104240 2.131642 2.662179 26 H 2.065497 1.093468 2.182469 2.825512 4.221930 27 H 2.071731 1.092118 2.194829 3.236326 4.462859 28 H 2.064858 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766501 0.000000 23 H 1.780062 1.778953 0.000000 24 H 3.800674 2.682670 3.277118 0.000000 25 H 3.676968 2.985008 2.496499 1.780336 0.000000 26 H 4.867886 4.508788 4.751390 2.417132 3.056505 27 H 5.259665 4.905816 4.575685 2.797390 2.395401 28 H 2.937561 3.664948 2.496867 3.752022 2.664859 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364692 -0.112422 11 6 0 -3.982635 -0.941271 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724759 -1.504847 -0.103201 14 1 0 -4.265452 -0.844638 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613907 0.3259063 0.3131519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1007.4325496764 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 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) = -707.584324888 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 481 NBasis= 483 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 481 NOA= 55 NOB= 55 NVA= 426 NVB= 426 **** Warning!!: The largest alpha MO coefficient is 0.11445687D+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= 28 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= 7.81D-13 3.33D-08 XBig12= 2.38D+02 2.77D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.81D-13 3.33D-08 XBig12= 3.41D-01 1.42D-01. 3 vectors produced by pass 2 Test12= 7.81D-13 3.33D-08 XBig12= 9.39D-04 1.24D-02. 3 vectors produced by pass 3 Test12= 7.81D-13 3.33D-08 XBig12= 3.44D-06 5.79D-04. 3 vectors produced by pass 4 Test12= 7.81D-13 3.33D-08 XBig12= 9.78D-09 2.05D-05. 3 vectors produced by pass 5 Test12= 7.81D-13 3.33D-08 XBig12= 2.36D-11 9.61D-07. 2 vectors produced by pass 6 Test12= 7.81D-13 3.33D-08 XBig12= 6.49D-14 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 78.1875 Anisotropy = 26.0683 XX= 71.1609 YX= -4.4695 ZX= 5.2896 XY= -12.3789 YY= 72.7965 ZY= 8.0706 XZ= 14.5891 YZ= 7.3099 ZZ= 90.6050 Eigenvalues: 58.6033 80.3927 95.5663 2 C Isotropic = 42.0914 Anisotropy = 173.3993 XX= -43.4304 YX= 1.1732 ZX= 7.5196 XY= 4.6166 YY= 21.7917 ZY= 38.1216 XZ= 14.7552 YZ= 32.1162 ZZ= 147.9130 Eigenvalues: -44.0888 12.6721 157.6909 3 C Isotropic = 70.0453 Anisotropy = 154.5311 XX= 37.4714 YX= 8.8657 ZX= 5.9322 XY= 28.5828 YY= 11.6229 ZY= 42.3265 XZ= 2.1284 YZ= 43.5352 ZZ= 161.0415 Eigenvalues: -6.5094 43.5792 173.0660 4 C Isotropic = 27.8007 Anisotropy = 100.0113 XX= 14.2937 YX= -19.8147 ZX= 8.9567 XY= -36.8314 YY= -17.0285 ZY= 31.0879 XZ= 8.1121 YZ= 29.8628 ZZ= 86.1370 Eigenvalues: -41.1355 30.0628 94.4749 5 C Isotropic = 27.4898 Anisotropy = 103.2467 XX= -40.6776 YX= -3.7091 ZX= 6.7007 XY= 9.8572 YY= 30.4823 ZY= 17.6187 XZ= -0.7057 YZ= 12.9810 ZZ= 92.6648 Eigenvalues: -40.8520 27.0006 96.3210 6 C Isotropic = 73.4761 Anisotropy = 144.3679 XX= 35.2609 YX= 34.5711 ZX= -2.9137 XY= 19.5830 YY= 26.1784 ZY= 39.0971 XZ= 0.5430 YZ= 38.3372 ZZ= 158.9890 Eigenvalues: -2.7746 53.4816 169.7214 7 C Isotropic = 55.1950 Anisotropy = 156.5337 XX= 25.2908 YX= -37.0965 ZX= 17.5321 XY= -48.6378 YY= -3.6935 ZY= 46.6246 XZ= 20.4696 YZ= 53.2680 ZZ= 143.9876 Eigenvalues: -48.4492 54.4834 159.5507 8 H Isotropic = 25.0135 Anisotropy = 6.9922 XX= 27.8839 YX= -2.5106 ZX= 0.7232 XY= -2.7412 YY= 25.1634 ZY= -1.2045 XZ= 0.7643 YZ= -1.0320 ZZ= 21.9931 Eigenvalues: 21.6367 23.7288 29.6750 9 H Isotropic = 25.1770 Anisotropy = 4.0708 XX= 27.4207 YX= 1.0393 ZX= -0.4165 XY= 0.3465 YY= 26.1791 ZY= -1.3330 XZ= -0.3359 YZ= -1.5119 ZZ= 21.9312 Eigenvalues: 21.4945 26.1456 27.8909 10 O Isotropic = 192.6885 Anisotropy = 133.4643 XX= 277.1254 YX= -38.4067 ZX= -5.7825 XY= -3.8037 YY= 137.4847 ZY= 13.9404 XZ= 31.0604 YZ= -20.0743 ZZ= 163.4553 Eigenvalues: 134.3144 162.0863 281.6646 11 C Isotropic = 75.8618 Anisotropy = 49.8440 XX= 81.6299 YX= -15.9473 ZX= -0.1881 XY= -18.7752 YY= 94.6809 ZY= -14.3715 XZ= -12.0528 YZ= -21.2154 ZZ= 51.2747 Eigenvalues: 41.2662 77.2281 109.0912 12 O Isotropic = 195.0311 Anisotropy = 135.0430 XX= 159.8567 YX= 62.0267 ZX= -16.1722 XY= 33.7404 YY= 263.1929 ZY= -41.8140 XZ= -15.6023 YZ= 12.4922 ZZ= 162.0437 Eigenvalues: 137.0926 162.9410 285.0597 13 H Isotropic = 25.6663 Anisotropy = 6.2027 XX= 28.7557 YX= 1.8002 ZX= 1.1270 XY= 1.7073 YY= 26.6520 ZY= -0.3759 XZ= 0.8919 YZ= -0.5535 ZZ= 21.5913 Eigenvalues: 21.3522 25.8453 29.8014 14 H Isotropic = 25.8307 Anisotropy = 7.5802 XX= 26.0110 YX= -1.1343 ZX= -3.3207 XY= -1.6883 YY= 24.7680 ZY= -1.7024 XZ= -5.4739 YZ= -2.9980 ZZ= 26.7132 Eigenvalues: 20.3597 26.2483 30.8842 15 H Isotropic = 24.6453 Anisotropy = 9.5048 XX= 29.7649 YX= 2.8386 ZX= -0.8030 XY= 2.9312 YY= 23.5541 ZY= -0.5338 XZ= -0.7249 YZ= -0.6681 ZZ= 20.6169 Eigenvalues: 20.4930 22.4612 30.9819 16 O Isotropic = 232.1563 Anisotropy = 111.0878 XX= 221.6281 YX= -40.1825 ZX= 26.4632 XY= -56.0809 YY= 206.3917 ZY= 64.3805 XZ= 7.8108 YZ= 54.8034 ZZ= 268.4490 Eigenvalues: 139.5038 250.7502 306.2149 17 C Isotropic = 113.3252 Anisotropy = 74.2672 XX= 136.5587 YX= -31.9732 ZX= 24.2810 XY= -32.7882 YY= 101.1588 ZY= -5.1937 XZ= 17.3465 YZ= -5.4859 ZZ= 102.2581 Eigenvalues: 79.8033 97.3356 162.8366 18 C Isotropic = 124.1064 Anisotropy = 62.3753 XX= 148.0405 YX= -21.5124 ZX= -11.2067 XY= -20.5124 YY= 111.3984 ZY= 16.5871 XZ= -18.9245 YZ= 15.9375 ZZ= 112.8803 Eigenvalues: 95.1757 111.4536 165.6899 19 N Isotropic = 173.9116 Anisotropy = 67.1602 XX= 186.4956 YX= -33.3733 ZX= 12.8854 XY= -22.9697 YY= 147.9769 ZY= -14.9638 XZ= 29.8177 YZ= -4.0507 ZZ= 187.2623 Eigenvalues: 133.0582 169.9915 218.6851 20 C Isotropic = 145.1540 Anisotropy = 56.8221 XX= 122.5275 YX= 8.2554 ZX= -5.8814 XY= 8.2731 YY= 150.9733 ZY= 25.8820 XZ= -5.7529 YZ= 26.0896 ZZ= 161.9611 Eigenvalues: 115.4756 136.9508 183.0354 21 H Isotropic = 29.7917 Anisotropy = 6.8769 XX= 30.7859 YX= -1.1453 ZX= -1.6656 XY= -1.3265 YY= 26.9149 ZY= 3.8434 XZ= -0.4194 YZ= 3.6561 ZZ= 31.6744 Eigenvalues: 24.7947 30.2042 34.3763 22 H Isotropic = 29.4769 Anisotropy = 10.2735 XX= 26.1601 YX= -0.5126 ZX= 1.8458 XY= 0.1355 YY= 26.7274 ZY= 0.9438 XZ= 3.7939 YZ= -0.6878 ZZ= 35.5431 Eigenvalues: 25.3441 26.7605 36.3259 23 H Isotropic = 30.2164 Anisotropy = 9.4705 XX= 28.3469 YX= 2.3347 ZX= 0.6224 XY= 3.6284 YY= 33.9822 ZY= 2.1065 XZ= 2.8193 YZ= 3.4133 ZZ= 28.3202 Eigenvalues: 26.6050 27.5142 36.5301 24 H Isotropic = 28.6930 Anisotropy = 8.9271 XX= 30.5321 YX= -3.7076 ZX= 3.1523 XY= -3.4434 YY= 28.4476 ZY= -2.8030 XZ= 1.7352 YZ= -1.6228 ZZ= 27.0993 Eigenvalues: 25.4348 25.9997 34.6444 25 H Isotropic = 29.3092 Anisotropy = 8.2674 XX= 33.6159 YX= 3.5179 ZX= -0.7081 XY= 2.5026 YY= 26.9832 ZY= 1.2815 XZ= -1.0356 YZ= 0.1217 ZZ= 27.3286 Eigenvalues: 25.3408 27.7660 34.8209 26 H Isotropic = 27.7147 Anisotropy = 9.4185 XX= 26.5490 YX= -3.6969 ZX= 1.3450 XY= -2.2259 YY= 32.8093 ZY= 0.9336 XZ= 0.2253 YZ= 0.2003 ZZ= 23.7859 Eigenvalues: 23.3451 25.8054 33.9937 27 H Isotropic = 27.9360 Anisotropy = 8.6040 XX= 30.7991 YX= -1.7935 ZX= -4.1992 XY= -2.4971 YY= 25.1412 ZY= 0.7032 XZ= -2.6703 YZ= 1.0268 ZZ= 27.8679 Eigenvalues: 24.3765 25.7596 33.6720 28 H Isotropic = 27.5559 Anisotropy = 6.0821 XX= 26.3735 YX= -1.7512 ZX= -0.5894 XY= -1.8105 YY= 30.9566 ZY= -0.9020 XZ= -0.6280 YZ= -0.6095 ZZ= 25.3377 Eigenvalues: 24.6778 26.3793 31.6107 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17306 -19.17144 -19.12477 -14.31549 -10.29440 Alpha occ. eigenvalues -- -10.25122 -10.23673 -10.23505 -10.21841 -10.20198 Alpha occ. eigenvalues -- -10.19336 -10.18083 -10.17953 -10.17759 -10.17696 Alpha occ. eigenvalues -- -1.13337 -1.05254 -1.04181 -0.91973 -0.86928 Alpha occ. eigenvalues -- -0.79042 -0.76212 -0.74840 -0.70957 -0.68065 Alpha occ. eigenvalues -- -0.63597 -0.62993 -0.61582 -0.59059 -0.53696 Alpha occ. eigenvalues -- -0.53013 -0.52530 -0.51115 -0.50376 -0.47901 Alpha occ. eigenvalues -- -0.46229 -0.45294 -0.44956 -0.43823 -0.42330 Alpha occ. eigenvalues -- -0.41534 -0.40080 -0.39680 -0.39359 -0.38840 Alpha occ. eigenvalues -- -0.37456 -0.37393 -0.36878 -0.35454 -0.33138 Alpha occ. eigenvalues -- -0.32127 -0.26675 -0.25010 -0.23479 -0.21783 Alpha virt. eigenvalues -- -0.01832 -0.00386 0.00191 0.01024 0.01555 Alpha virt. eigenvalues -- 0.02017 0.02573 0.02964 0.03770 0.03916 Alpha virt. eigenvalues -- 0.04278 0.04531 0.05485 0.06017 0.06398 Alpha virt. eigenvalues -- 0.07175 0.07431 0.08044 0.08538 0.09407 Alpha virt. eigenvalues -- 0.09612 0.10315 0.11003 0.11394 0.11869 Alpha virt. eigenvalues -- 0.12731 0.13036 0.13155 0.13733 0.14385 Alpha virt. eigenvalues -- 0.14695 0.14847 0.15260 0.15645 0.16355 Alpha virt. eigenvalues -- 0.16890 0.17226 0.17553 0.18021 0.18192 Alpha virt. eigenvalues -- 0.18796 0.19094 0.19345 0.19862 0.19948 Alpha virt. eigenvalues -- 0.20521 0.20729 0.21143 0.21443 0.22001 Alpha virt. eigenvalues -- 0.22551 0.22874 0.23573 0.23638 0.23730 Alpha virt. eigenvalues -- 0.24718 0.25299 0.25686 0.25928 0.26395 Alpha virt. eigenvalues -- 0.27235 0.27367 0.28170 0.28780 0.28976 Alpha virt. eigenvalues -- 0.29415 0.29603 0.29837 0.30432 0.30785 Alpha virt. eigenvalues -- 0.31164 0.31642 0.32138 0.32640 0.32858 Alpha virt. eigenvalues -- 0.33812 0.34331 0.34554 0.35576 0.36339 Alpha virt. eigenvalues -- 0.37620 0.37720 0.38814 0.40202 0.40533 Alpha virt. eigenvalues -- 0.40999 0.43093 0.43720 0.45387 0.46173 Alpha virt. eigenvalues -- 0.46697 0.46992 0.48143 0.48928 0.49608 Alpha virt. eigenvalues -- 0.50430 0.51269 0.51878 0.52503 0.53492 Alpha virt. eigenvalues -- 0.53556 0.55017 0.55283 0.56473 0.57097 Alpha virt. eigenvalues -- 0.58447 0.58845 0.59820 0.60358 0.61006 Alpha virt. eigenvalues -- 0.61914 0.62696 0.63745 0.64308 0.64588 Alpha virt. eigenvalues -- 0.64882 0.66138 0.66313 0.66777 0.67051 Alpha virt. eigenvalues -- 0.68303 0.68559 0.69224 0.69891 0.70113 Alpha virt. eigenvalues -- 0.70635 0.71401 0.71873 0.72419 0.73137 Alpha virt. eigenvalues -- 0.73940 0.74592 0.75562 0.76269 0.77527 Alpha virt. eigenvalues -- 0.78532 0.79851 0.80459 0.81308 0.82094 Alpha virt. eigenvalues -- 0.82435 0.83697 0.84853 0.85812 0.86404 Alpha virt. eigenvalues -- 0.87506 0.89176 0.89982 0.90821 0.91421 Alpha virt. eigenvalues -- 0.93898 0.94200 0.95281 0.96487 0.97811 Alpha virt. eigenvalues -- 0.98696 1.00641 1.01444 1.02205 1.02899 Alpha virt. eigenvalues -- 1.03914 1.05155 1.05878 1.07191 1.07991 Alpha virt. eigenvalues -- 1.09443 1.10473 1.11444 1.13065 1.13634 Alpha virt. eigenvalues -- 1.14294 1.15110 1.15453 1.17341 1.19199 Alpha virt. eigenvalues -- 1.19634 1.19817 1.20500 1.21940 1.22604 Alpha virt. eigenvalues -- 1.22938 1.23792 1.24480 1.25950 1.26914 Alpha virt. eigenvalues -- 1.28375 1.29930 1.30969 1.31459 1.33116 Alpha virt. eigenvalues -- 1.33297 1.34671 1.36610 1.36800 1.37255 Alpha virt. eigenvalues -- 1.38521 1.38720 1.42145 1.42465 1.44087 Alpha virt. eigenvalues -- 1.44728 1.46727 1.47907 1.49624 1.50166 Alpha virt. eigenvalues -- 1.51859 1.52622 1.55195 1.57231 1.58502 Alpha virt. eigenvalues -- 1.58634 1.61965 1.63863 1.64985 1.66343 Alpha virt. eigenvalues -- 1.67701 1.70374 1.71767 1.72964 1.74619 Alpha virt. eigenvalues -- 1.75187 1.75478 1.78565 1.79854 1.80833 Alpha virt. eigenvalues -- 1.82560 1.83628 1.85120 1.85626 1.86707 Alpha virt. eigenvalues -- 1.87924 1.89659 1.92336 1.95439 1.95962 Alpha virt. eigenvalues -- 1.97844 1.98135 1.99353 2.00215 2.02106 Alpha virt. eigenvalues -- 2.05919 2.06591 2.10334 2.13096 2.16100 Alpha virt. eigenvalues -- 2.18680 2.19900 2.20882 2.21551 2.22679 Alpha virt. eigenvalues -- 2.24536 2.24776 2.26509 2.27485 2.28854 Alpha virt. eigenvalues -- 2.31209 2.32680 2.36324 2.36677 2.37489 Alpha virt. eigenvalues -- 2.38771 2.40081 2.42092 2.42814 2.43867 Alpha virt. eigenvalues -- 2.46449 2.47234 2.48350 2.51429 2.53028 Alpha virt. eigenvalues -- 2.55160 2.58585 2.60666 2.61313 2.63850 Alpha virt. eigenvalues -- 2.64550 2.67515 2.70594 2.72367 2.73168 Alpha virt. eigenvalues -- 2.76578 2.78281 2.78945 2.81108 2.81897 Alpha virt. eigenvalues -- 2.85790 2.87356 2.88952 2.91995 2.92777 Alpha virt. eigenvalues -- 2.93623 2.94757 2.96628 2.99515 3.02589 Alpha virt. eigenvalues -- 3.07178 3.08240 3.10917 3.12073 3.13669 Alpha virt. eigenvalues -- 3.16752 3.18151 3.19569 3.22886 3.24539 Alpha virt. eigenvalues -- 3.25420 3.28226 3.28881 3.29665 3.30554 Alpha virt. eigenvalues -- 3.31786 3.32848 3.33915 3.34732 3.35762 Alpha virt. eigenvalues -- 3.35975 3.37025 3.38907 3.40433 3.41325 Alpha virt. eigenvalues -- 3.41892 3.42497 3.44312 3.45912 3.48325 Alpha virt. eigenvalues -- 3.50278 3.50826 3.51755 3.52958 3.53658 Alpha virt. eigenvalues -- 3.55692 3.57637 3.57932 3.58269 3.60139 Alpha virt. eigenvalues -- 3.61430 3.63047 3.64658 3.65016 3.65834 Alpha virt. eigenvalues -- 3.66371 3.68189 3.69225 3.69864 3.70569 Alpha virt. eigenvalues -- 3.73116 3.76129 3.77332 3.78096 3.81082 Alpha virt. eigenvalues -- 3.81932 3.83986 3.85959 3.87977 3.89246 Alpha virt. eigenvalues -- 3.91185 3.96040 3.96756 3.99992 4.03277 Alpha virt. eigenvalues -- 4.06624 4.07700 4.08915 4.14510 4.16076 Alpha virt. eigenvalues -- 4.17476 4.18075 4.20617 4.23844 4.27106 Alpha virt. eigenvalues -- 4.31230 4.32202 4.34836 4.44597 4.51184 Alpha virt. eigenvalues -- 4.52531 4.66577 4.79914 4.85115 4.97481 Alpha virt. eigenvalues -- 5.03022 5.06890 5.07741 5.15497 5.24128 Alpha virt. eigenvalues -- 5.27735 5.30028 5.33833 5.41864 5.46995 Alpha virt. eigenvalues -- 5.52893 5.57769 5.66737 5.69991 5.76366 Alpha virt. eigenvalues -- 5.94501 6.95715 6.97197 7.00839 7.06245 Alpha virt. eigenvalues -- 7.06948 7.10117 7.12337 7.15397 7.18304 Alpha virt. eigenvalues -- 7.30180 7.31712 7.34990 7.45013 7.51908 Alpha virt. eigenvalues -- 7.53097 23.70048 23.89471 23.92435 23.96645 Alpha virt. eigenvalues -- 24.04742 24.06700 24.10947 24.12735 24.16488 Alpha virt. eigenvalues -- 24.21184 24.25986 35.59839 50.02410 50.05943 Alpha virt. eigenvalues -- 50.09607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.695072 -3.083646 -2.710988 0.266750 -0.445335 0.514774 2 C -3.083646 11.062052 0.858624 -1.997273 -1.274033 0.091123 3 C -2.710988 0.858624 9.424306 0.825551 -0.788415 -0.980540 4 C 0.266750 -1.997273 0.825551 8.548005 0.051121 -1.214748 5 C -0.445335 -1.274033 -0.788415 0.051121 8.662887 -0.747421 6 C 0.514774 0.091123 -0.980540 -1.214748 -0.747421 7.976564 7 C 0.573507 0.294121 -0.791975 -0.987206 -0.218299 0.840012 8 H 0.015378 -0.034137 0.011085 -0.012342 0.005789 -0.079022 9 H 0.009967 0.004969 -0.012031 -0.014700 -0.044269 0.411875 10 O -0.001850 0.021386 0.048711 0.201137 0.242474 -0.458973 11 C -0.015089 -0.005283 0.051793 -0.152821 -0.102347 -0.021311 12 O 0.049864 -0.066051 -0.402761 0.156864 0.138198 0.039909 13 H -0.000114 -0.008049 -0.011809 -0.000782 0.021761 -0.007188 14 H -0.000227 0.012771 0.018306 0.008778 -0.022304 0.019181 15 H -0.037745 -0.043576 0.459341 -0.021607 -0.010649 -0.014284 16 O 0.320142 -0.000266 -0.045689 0.074989 0.032831 -0.032242 17 C -0.343700 0.028836 0.103715 0.010346 0.009969 -0.017257 18 C 0.340421 -0.325256 -0.083137 0.021920 -0.000299 0.002347 19 N -0.173891 0.000806 0.315565 0.048921 0.061471 -0.069761 20 C -0.117988 -0.023424 -0.025038 -0.027849 -0.002032 0.036968 21 H -0.011757 0.009074 0.019055 0.006138 0.005877 -0.005247 22 H 0.012044 -0.000996 0.004094 0.002209 0.000316 -0.001641 23 H -0.014671 -0.018529 -0.011394 -0.002842 -0.000611 0.004617 24 H -0.001571 0.015509 0.007703 0.000895 0.000272 -0.000385 25 H -0.018826 0.020751 -0.009585 -0.002649 -0.000059 0.001869 26 H -0.051318 0.060793 0.001611 -0.011661 -0.000610 0.000776 27 H 0.016752 -0.034310 0.008221 0.003205 0.000271 -0.000742 28 H 0.571710 -0.281013 0.004269 0.008187 0.000975 0.003810 7 8 9 10 11 12 1 C 0.573507 0.015378 0.009967 -0.001850 -0.015089 0.049864 2 C 0.294121 -0.034137 0.004969 0.021386 -0.005283 -0.066051 3 C -0.791975 0.011085 -0.012031 0.048711 0.051793 -0.402761 4 C -0.987206 -0.012342 -0.014700 0.201137 -0.152821 0.156864 5 C -0.218299 0.005789 -0.044269 0.242474 -0.102347 0.138198 6 C 0.840012 -0.079022 0.411875 -0.458973 -0.021311 0.039909 7 C 6.407630 0.417140 -0.013939 -0.121924 0.000270 0.030540 8 H 0.417140 0.586595 -0.005286 -0.000491 -0.000129 0.000259 9 H -0.013939 -0.005286 0.568628 -0.001936 0.001385 0.000058 10 O -0.121924 -0.000491 -0.001936 8.450866 0.218179 -0.023920 11 C 0.000270 -0.000129 0.001385 0.218179 4.730946 0.225015 12 O 0.030540 0.000259 0.000058 -0.023920 0.225015 8.427316 13 H 0.002626 -0.000001 -0.000008 -0.042538 0.428672 -0.043208 14 H -0.003231 0.000000 -0.000010 -0.064787 0.420577 -0.064184 15 H -0.005281 -0.000370 0.000102 0.000243 0.002025 -0.002501 16 O -0.047690 0.000148 0.000057 0.000009 -0.000097 0.000212 17 C -0.026428 0.001049 0.000010 -0.000069 0.000699 -0.000016 18 C 0.011794 0.000188 0.000040 -0.000044 -0.001353 0.000391 19 N -0.082035 0.000325 0.000102 0.000200 0.001690 0.000870 20 C 0.038018 0.001593 0.000051 -0.000157 -0.000403 -0.000515 21 H -0.006459 -0.000128 -0.000008 0.000022 0.000153 0.000057 22 H -0.005499 -0.000011 0.000000 -0.000001 0.000004 -0.000001 23 H 0.012428 0.000311 -0.000000 0.000000 -0.000020 -0.000001 24 H -0.002191 -0.000000 0.000000 -0.000000 0.000016 -0.000000 25 H 0.011963 0.000053 0.000000 0.000000 0.000001 0.000000 26 H 0.004581 -0.000005 0.000000 0.000000 0.000015 0.000002 27 H -0.003630 0.000007 0.000000 -0.000000 -0.000002 0.000001 28 H 0.009786 0.010642 -0.000044 -0.000010 -0.000190 0.000026 13 14 15 16 17 18 1 C -0.000114 -0.000227 -0.037745 0.320142 -0.343700 0.340421 2 C -0.008049 0.012771 -0.043576 -0.000266 0.028836 -0.325256 3 C -0.011809 0.018306 0.459341 -0.045689 0.103715 -0.083137 4 C -0.000782 0.008778 -0.021607 0.074989 0.010346 0.021920 5 C 0.021761 -0.022304 -0.010649 0.032831 0.009969 -0.000299 6 C -0.007188 0.019181 -0.014284 -0.032242 -0.017257 0.002347 7 C 0.002626 -0.003231 -0.005281 -0.047690 -0.026428 0.011794 8 H -0.000001 0.000000 -0.000370 0.000148 0.001049 0.000188 9 H -0.000008 -0.000010 0.000102 0.000057 0.000010 0.000040 10 O -0.042538 -0.064787 0.000243 0.000009 -0.000069 -0.000044 11 C 0.428672 0.420577 0.002025 -0.000097 0.000699 -0.001353 12 O -0.043208 -0.064184 -0.002501 0.000212 -0.000016 0.000391 13 H 0.597784 -0.064655 -0.000008 0.000001 0.000009 -0.000001 14 H -0.064655 0.622994 -0.000004 -0.000000 -0.000022 0.000002 15 H -0.000008 -0.000004 0.543686 0.003201 -0.000845 0.002024 16 O 0.000001 -0.000000 0.003201 8.152417 0.197867 -0.129144 17 C 0.000009 -0.000022 -0.000845 0.197867 5.198316 0.013596 18 C -0.000001 0.000002 0.002024 -0.129144 0.013596 5.437937 19 N 0.000010 -0.000036 0.010550 -0.037585 -0.020755 0.208682 20 C -0.000019 0.000093 0.001105 0.004350 -0.015963 -0.127239 21 H 0.000000 -0.000005 0.000009 0.000534 0.000710 0.004281 22 H -0.000000 -0.000000 0.000004 -0.000116 -0.001293 0.005380 23 H 0.000000 0.000000 0.000026 0.000374 0.001744 -0.011941 24 H -0.000000 0.000000 0.000063 0.006534 -0.021021 0.396705 25 H 0.000000 -0.000000 -0.000000 -0.003781 -0.051089 0.398071 26 H -0.000000 -0.000000 0.000144 -0.059225 0.452768 -0.068017 27 H -0.000000 0.000000 0.000016 -0.052485 0.429187 -0.035809 28 H -0.000000 0.000000 0.000146 -0.063734 0.013661 0.004112 19 20 21 22 23 24 1 C -0.173891 -0.117988 -0.011757 0.012044 -0.014671 -0.001571 2 C 0.000806 -0.023424 0.009074 -0.000996 -0.018529 0.015509 3 C 0.315565 -0.025038 0.019055 0.004094 -0.011394 0.007703 4 C 0.048921 -0.027849 0.006138 0.002209 -0.002842 0.000895 5 C 0.061471 -0.002032 0.005877 0.000316 -0.000611 0.000272 6 C -0.069761 0.036968 -0.005247 -0.001641 0.004617 -0.000385 7 C -0.082035 0.038018 -0.006459 -0.005499 0.012428 -0.002191 8 H 0.000325 0.001593 -0.000128 -0.000011 0.000311 -0.000000 9 H 0.000102 0.000051 -0.000008 0.000000 -0.000000 0.000000 10 O 0.000200 -0.000157 0.000022 -0.000001 0.000000 -0.000000 11 C 0.001690 -0.000403 0.000153 0.000004 -0.000020 0.000016 12 O 0.000870 -0.000515 0.000057 -0.000001 -0.000001 -0.000000 13 H 0.000010 -0.000019 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000036 0.000093 -0.000005 -0.000000 0.000000 0.000000 15 H 0.010550 0.001105 0.000009 0.000004 0.000026 0.000063 16 O -0.037585 0.004350 0.000534 -0.000116 0.000374 0.006534 17 C -0.020755 -0.015963 0.000710 -0.001293 0.001744 -0.021021 18 C 0.208682 -0.127239 0.004281 0.005380 -0.011941 0.396705 19 N 6.801720 0.312641 -0.045216 -0.046257 -0.052956 -0.044182 20 C 0.312641 4.970771 0.408683 0.406555 0.429872 -0.003650 21 H -0.045216 0.408683 0.541705 -0.022511 -0.038323 0.000107 22 H -0.046257 0.406555 -0.022511 0.568112 -0.042882 0.003920 23 H -0.052956 0.429872 -0.038323 -0.042882 0.603264 -0.002394 24 H -0.044182 -0.003650 0.000107 0.003920 -0.002394 0.594188 25 H -0.056577 0.016544 -0.000518 -0.002712 0.018248 -0.053752 26 H 0.002194 -0.000291 0.000028 0.000007 0.000023 -0.008113 27 H 0.008601 0.000916 0.000023 -0.000042 0.000107 0.003837 28 H -0.068217 0.022469 -0.002938 -0.001115 0.015532 -0.001279 25 26 27 28 1 C -0.018826 -0.051318 0.016752 0.571710 2 C 0.020751 0.060793 -0.034310 -0.281013 3 C -0.009585 0.001611 0.008221 0.004269 4 C -0.002649 -0.011661 0.003205 0.008187 5 C -0.000059 -0.000610 0.000271 0.000975 6 C 0.001869 0.000776 -0.000742 0.003810 7 C 0.011963 0.004581 -0.003630 0.009786 8 H 0.000053 -0.000005 0.000007 0.010642 9 H 0.000000 0.000000 0.000000 -0.000044 10 O 0.000000 0.000000 -0.000000 -0.000010 11 C 0.000001 0.000015 -0.000002 -0.000190 12 O 0.000000 0.000002 0.000001 0.000026 13 H 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000144 0.000016 0.000146 16 O -0.003781 -0.059225 -0.052485 -0.063734 17 C -0.051089 0.452768 0.429187 0.013661 18 C 0.398071 -0.068017 -0.035809 0.004112 19 N -0.056577 0.002194 0.008601 -0.068217 20 C 0.016544 -0.000291 0.000916 0.022469 21 H -0.000518 0.000028 0.000023 -0.002938 22 H -0.002712 0.000007 -0.000042 -0.001115 23 H 0.018248 0.000023 0.000107 0.015532 24 H -0.053752 -0.008113 0.003837 -0.001279 25 H 0.635341 0.007876 -0.010908 0.011356 26 H 0.007876 0.621419 -0.059930 -0.001631 27 H -0.010908 -0.059930 0.617397 0.003208 28 H 0.011356 -0.001631 0.003208 0.677469 Mulliken charges: 1 1 C -0.357665 2 C 0.715028 3 C -0.288590 4 C 0.211464 5 C 0.422471 6 C -0.293066 7 C -0.338629 8 H 0.081359 9 H 0.094986 10 O -0.466528 11 C 0.217604 12 O -0.466424 13 H 0.127517 14 H 0.116764 15 H 0.114183 16 O -0.321612 17 C 0.035973 18 C -0.065652 19 N -0.076880 20 C -0.306061 21 H 0.136651 22 H 0.122433 23 H 0.110019 24 H 0.108788 25 H 0.088382 26 H 0.108562 27 H 0.106108 28 H 0.062815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.294850 2 C 0.715028 3 C -0.174406 4 C 0.211464 5 C 0.422471 6 C -0.198079 7 C -0.257270 10 O -0.466528 11 C 0.461884 12 O -0.466424 16 O -0.321612 17 C 0.250643 18 C 0.131518 19 N -0.076880 20 C 0.063041 Electronic spatial extent (au): = 3663.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7259 Y= 0.3392 Z= 1.7584 Tot= 1.9323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3257 YY= -86.1839 ZZ= -91.6078 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7135 YY= -2.1448 ZZ= -7.5687 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0361 YYY= 0.0834 ZZZ= 11.7983 XYY= -0.5893 XXY= -34.1717 XXZ= 12.9002 XZZ= -6.0008 YZZ= -2.6937 YYZ= -7.4217 XYZ= 2.8844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.1657 YYYY= -642.8310 ZZZZ= -494.0631 XXXY= 95.2331 XXXZ= -69.7905 YYYX= -25.4353 YYYZ= -11.9119 ZZZX= -1.2348 ZZZY= 2.4302 XXYY= -698.9543 XXZZ= -678.2787 YYZZ= -194.2818 XXYZ= -3.1666 YYXZ= 1.9044 ZZXY= 4.2358 N-N= 1.007432549676D+03 E-N=-3.666742067212D+03 KE= 7.047948909669D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C11H13N1O3\ANZOVINO\03-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C11H13O3N piperonal O-NMe acetal conformer 3\\0,1\C\C,1,1.507900563\C,2,1.407146651,1,119.4483486\C,3, 1.371125417,2,117.0797101,1,-179.5579064,0\C,4,1.390173618,3,122.19945 72,2,0.09900079,0\C,5,1.37343629,4,121.782568,3,0.07815949,0\C,6,1.404 202463,5,116.6097524,4,-0.14014442,0\H,7,1.083735246,6,118.9814367,5,1 79.8848305,0\H,6,1.081851385,5,121.5689643,4,179.5815404,0\O,5,1.37365 2044,6,128.5145944,7,-178.1863645,0\C,10,1.433256843,5,105.4147523,6,- 172.484055,0\O,4,1.37645858,5,109.4453624,6,-178.2908134,0\H,11,1.0892 46534,12,109.47122063,4,133.8291487,0\H,11,1.096171077,12,109.4519474, 4,-103.5679902,0\H,3,1.081214358,4,122.0189351,5,-179.951723,0\O,1,1.4 28368302,2,110.8419257,3,64.38940721,0\C,16,1.435942842,1,109.0030968, 2,-142.8497117,0\C,17,1.525062037,16,104.7625981,1,-5.15289112,0\N,18, 1.458200413,17,101.380493,16,27.97317889,0\C,19,1.451789255,18,114.684 1516,17,-165.5518364,0\H,20,1.090709952,19,109.792046,18,179.2530788,0 \H,20,1.091234718,19,109.533374,18,-62.17441021,0\H,20,1.104016885,19, 112.6267698,18,58.36238196,0\H,18,1.091640712,17,113.1764208,16,147.13 62182,0\H,18,1.104240063,17,110.8593453,16,-90.89828321,0\H,17,1.09346 8004,16,108.7356234,1,114.5778227,0\H,17,1.092117667,16,109.3150618,1, -126.458314,0\H,1,1.107633877,2,108.6426221,3,-176.6576183,0\\Version= ES64L-G16RevC.01\State=1-A\HF=-707.5843249\RMSD=4.955e-09\Dipole=0.047 9627,0.7174205,-0.2469335\Quadrupole=-1.5326419,-5.5814096,7.1140516,- 0.5446759,1.2406309,-1.1324535\PG=C01 [X(C11H13N1O3)]\\@ The archive entry for this job was punched. YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 36 minutes 20.0 seconds. Elapsed time: 0 days 0 hours 36 minutes 28.9 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 11:50:14 2026.