Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385340/Gau-541566.inp" -scrdir="/scratch/webmo-1704971/385340/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 541568. 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 31-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #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; ------------------------------- C9H16O4 ethyl levulinate acetal ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 C 10 B10 8 A9 1 D8 0 C 11 B11 10 A10 8 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 8 D13 0 H 11 B16 10 A15 8 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 O 3 B19 4 A18 5 D17 0 C 20 B20 3 A19 4 D18 0 C 21 B21 20 A20 3 D19 0 O 3 B22 4 A21 5 D20 0 H 22 B23 23 A22 3 D21 0 H 22 B24 23 A23 3 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 H 2 B27 1 A26 8 D25 0 H 2 B28 1 A27 8 D26 0 Variables: B1 1.52307 B2 1.52676 B3 1.52496 B4 1.0908 B5 1.09099 B6 1.09122 B7 1.51087 B8 1.20684 B9 1.35038 B10 1.44754 B11 1.51306 B12 1.09239 B13 1.09152 B14 1.09152 B15 1.09133 B16 1.09134 B17 1.09318 B18 1.09269 B19 1.44086 B20 1.42732 B21 1.52373 B22 1.42876 B23 1.09618 B24 1.08955 B25 1.09121 B26 1.09551 B27 1.09199 B28 1.09173 A1 113.67845 A2 111.84271 A3 110.35981 A4 110.06791 A5 110.32919 A6 112.91209 A7 125.81256 A8 110.85527 A9 116.20315 A10 107.6824 A11 109.65802 A12 111.06184 A13 111.0617 A14 108.60496 A15 108.6075 A16 110.80576 A17 111.00148 A18 108.60747 A19 109.16094 A20 103.40801 A21 110.96365 A22 111.00179 A23 108.26653 A24 113.48805 A25 111.52282 A26 110.07064 A27 109.91609 D1 177.11535 D2 176.58948 D3 -63.96072 D4 56.29543 D5 -179.63512 D6 0.13292 D7 -179.86724 D8 179.99837 D9 -179.99811 D10 179.99922 D11 -60.37173 D12 60.36967 D13 -58.45022 D14 58.45425 D15 -58.67871 D16 59.10212 D17 -60.98893 D18 115.67328 D19 -17.08275 D20 54.88292 D21 84.98064 D22 -155.17765 D23 149.05053 D24 -87.11201 D25 58.77049 D26 -58.19625 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 1.523070 3 6 0 1.398228 0.000000 2.136222 4 6 0 1.350097 0.071235 3.658758 5 1 0 2.357013 0.009088 4.073605 6 1 0 0.907353 1.016713 3.975478 7 1 0 0.753515 -0.750597 4.058057 8 6 0 -1.391642 0.008863 -0.588210 9 8 0 -2.423069 0.017702 0.038319 10 8 0 -1.343197 0.005630 -1.937715 11 6 0 -2.618179 0.013400 -2.623085 12 6 0 -2.340461 0.008165 -4.110430 13 1 0 -3.284229 0.013810 -4.660510 14 1 0 -1.767040 0.888807 -4.405507 15 1 0 -1.779860 -0.881959 -4.401666 16 1 0 -3.187460 -0.863249 -2.309376 17 1 0 -3.174703 0.899562 -2.313223 18 1 0 0.531217 0.872967 -0.388298 19 1 0 0.523831 -0.875331 -0.391610 20 8 0 2.167647 1.116041 1.647844 21 6 0 3.344103 0.627915 1.003687 22 6 0 3.454713 -0.805360 1.508892 23 8 0 2.092138 -1.170634 1.700937 24 1 0 4.013074 -0.861906 2.450505 25 1 0 3.894987 -1.494952 0.789351 26 1 0 4.189825 1.255916 1.288467 27 1 0 3.220167 0.662147 -0.084250 28 1 0 -0.537354 -0.873649 1.897818 29 1 0 -0.535377 0.875751 1.894960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523070 0.000000 3 C 2.553132 1.526760 0.000000 4 C 3.900557 2.527647 1.524961 0.000000 5 H 4.706363 3.472869 2.161667 1.090798 0.000000 6 H 4.202549 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749062 2.161597 1.091218 1.774421 8 C 1.510873 2.528685 3.899485 5.055469 5.982051 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712309 4.910438 6.211171 7.058862 11 C 3.706159 4.903635 6.227576 7.430485 8.342554 12 C 4.730059 6.100340 7.280008 8.601423 9.436350 13 H 5.701465 7.001644 8.253554 9.523156 10.397519 14 H 4.829172 6.249834 7.321415 8.684315 9.469797 15 H 4.829122 6.248860 7.322709 8.699175 9.473009 16 H 4.029680 5.058927 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443482 7.538202 8.496140 18 H 1.093178 2.167392 2.808377 4.206186 4.897795 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440856 2.409104 2.673111 21 C 3.547491 3.441956 2.337380 3.366802 3.283549 22 C 3.854919 3.547372 2.295926 3.133648 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780441 4.208061 2.771114 3.069539 2.477019 25 H 4.246043 4.236054 3.206673 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288618 3.659425 2.947608 4.225689 4.296426 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704300 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775914 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396668 1.350377 2.251883 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638522 4.490605 4.777092 3.343843 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575650 2.655098 16 H 7.733120 7.489204 2.635897 2.621458 2.072291 17 H 7.498310 7.664667 2.635966 2.621522 2.072325 18 H 4.382315 4.738718 2.117552 3.105042 2.581936 19 H 4.774765 4.457337 2.118841 3.109110 2.579210 20 O 2.648790 3.360541 4.346760 4.987142 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114599 5.962947 23 O 3.370718 2.743057 4.332220 4.956160 5.140516 24 H 3.937036 3.636116 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539878 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685746 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519547 2.772899 2.794308 4.016693 29 H 2.535724 2.997539 2.766012 2.783298 4.012366 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091518 1.769890 0.000000 15 H 2.160508 1.091519 1.769895 1.770817 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091337 2.172671 2.511237 2.521762 3.079123 18 H 3.956238 4.780030 5.792027 4.628196 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624672 20 O 6.508516 7.396496 8.410303 7.223327 7.494757 21 C 7.005706 7.671542 8.740426 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069512 7.895652 23 O 6.502783 7.403343 8.412861 7.511538 7.233081 24 H 8.395296 9.174438 10.226634 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045335 7.715330 26 H 7.949402 8.564438 9.632997 8.248657 8.519698 27 H 6.399440 6.896260 7.979327 6.602792 6.784144 28 H 5.055220 6.334654 7.165513 6.659601 6.420856 29 H 5.049202 6.330541 7.160539 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531396 4.176108 0.000000 19 H 4.177518 4.530121 1.748317 0.000000 20 O 6.946535 6.654143 2.623521 3.290450 0.000000 21 C 7.474041 7.319188 3.148016 3.487197 1.427324 22 C 7.661657 7.839928 3.868196 3.493833 2.316814 23 O 6.637112 6.938213 3.313258 2.631642 2.288537 24 H 8.631579 8.801137 4.815799 4.500290 2.821726 25 H 7.756431 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952389 6.776359 2.714285 3.119060 2.077009 28 H 4.972288 5.275675 3.069013 2.523410 3.367252 29 H 5.266319 4.967435 2.520098 3.068650 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523728 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096175 2.084985 0.000000 25 H 2.203629 1.089550 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422137 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610897 29 H 3.988252 4.346952 3.336041 4.900662 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] 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 -0.397734 0.011272 -0.004154 2 6 0 0.688279 1.079121 -0.000241 3 6 0 2.105725 0.512176 -0.020657 4 6 0 3.156960 1.614892 -0.087214 5 1 0 4.159244 1.187081 -0.039846 6 1 0 3.063710 2.164901 -1.024795 7 1 0 3.030994 2.309471 0.744922 8 6 0 -1.792860 0.591124 0.007361 9 8 0 -2.069292 1.765842 0.016355 10 8 0 -2.721121 -0.389615 0.006364 11 6 0 -4.103730 0.038932 0.016887 12 6 0 -4.969525 -1.201931 0.013932 13 1 0 -6.023446 -0.914689 0.021718 14 1 0 -4.786022 -1.806160 -0.876375 15 1 0 -4.775988 -1.817375 0.894378 16 1 0 -4.271082 0.653325 0.903185 17 1 0 -4.281091 0.664477 -0.859613 18 1 0 -0.310219 -0.628327 -0.886363 19 1 0 -0.301682 -0.648139 0.861821 20 8 0 2.286638 -0.364248 -1.149912 21 6 0 2.656583 -1.660959 -0.682007 22 6 0 3.107539 -1.404263 0.750645 23 8 0 2.292586 -0.302954 1.137796 24 1 0 4.170914 -1.142890 0.800821 25 1 0 2.909476 -2.231605 1.431376 26 1 0 3.446770 -2.056060 -1.322498 27 1 0 1.793636 -2.334926 -0.717080 28 1 0 0.586806 1.713587 0.882711 29 1 0 0.570068 1.732943 -0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290730 0.3286535 0.2980335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2864040122 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 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) = -653.703670692 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 447 NBasis= 447 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 447 NOA= 51 NOB= 51 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.11163785D+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= 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= 6.73D-13 3.33D-08 XBig12= 9.06D+01 2.12D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.73D-13 3.33D-08 XBig12= 1.85D-01 1.45D-01. 3 vectors produced by pass 2 Test12= 6.73D-13 3.33D-08 XBig12= 8.75D-04 1.81D-02. 3 vectors produced by pass 3 Test12= 6.73D-13 3.33D-08 XBig12= 3.99D-06 4.92D-04. 3 vectors produced by pass 4 Test12= 6.73D-13 3.33D-08 XBig12= 8.07D-09 1.57D-05. 3 vectors produced by pass 5 Test12= 6.73D-13 3.33D-08 XBig12= 2.17D-11 9.45D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 = 153.1825 Anisotropy = 43.3832 XX= 182.0945 YX= 6.6089 ZX= -0.0996 XY= -7.4591 YY= 144.6195 ZY= 0.7393 XZ= 1.1386 YZ= 1.0039 ZZ= 132.8335 Eigenvalues: 132.7633 144.6796 182.1046 2 C Isotropic = 145.6858 Anisotropy = 39.6000 XX= 170.0280 YX= -7.3807 ZX= -1.2383 XY= -8.4592 YY= 141.2705 ZY= -0.2731 XZ= -0.7503 YZ= 0.4439 ZZ= 125.7590 Eigenvalues: 125.7360 139.2356 172.0858 3 C Isotropic = 65.3246 Anisotropy = 45.7114 XX= 42.1911 YX= -3.2027 ZX= 5.1759 XY= -7.9471 YY= 58.9470 ZY= 4.1575 XZ= 7.0253 YZ= 3.3588 ZZ= 94.8356 Eigenvalues: 39.6340 60.5408 95.7988 4 C Isotropic = 157.2951 Anisotropy = 42.8710 XX= 161.1434 YX= 23.1242 ZX= 3.3854 XY= 24.4953 YY= 162.0000 ZY= 4.8434 XZ= -0.0901 YZ= 3.8721 ZZ= 148.7419 Eigenvalues: 137.4353 148.5742 185.8758 5 H Isotropic = 30.5970 Anisotropy = 7.8253 XX= 35.4229 YX= 0.4158 ZX= -0.0548 XY= 2.5416 YY= 30.1950 ZY= -0.6003 XZ= 0.0612 YZ= -0.4413 ZZ= 26.1732 Eigenvalues: 26.1027 29.8745 35.8139 6 H Isotropic = 30.7101 Anisotropy = 7.8267 XX= 29.1431 YX= 2.3861 ZX= -1.3815 XY= 1.5667 YY= 31.9186 ZY= -3.9561 XZ= -0.4483 YZ= -3.5760 ZZ= 31.0687 Eigenvalues: 27.3738 28.8287 35.9279 7 H Isotropic = 30.8162 Anisotropy = 8.7019 XX= 29.2854 YX= 2.6365 ZX= 1.3398 XY= 1.3966 YY= 33.3575 ZY= 4.4103 XZ= 0.1266 YZ= 3.7257 ZZ= 29.8058 Eigenvalues: 27.0085 28.8227 36.6175 8 C Isotropic = 2.2057 Anisotropy = 93.4248 XX= -77.3801 YX= -27.5369 ZX= 0.6504 XY= -60.4282 YY= 19.5134 ZY= 0.0374 XZ= 0.2802 YZ= -0.4204 ZZ= 64.4838 Eigenvalues: -94.3677 36.4959 64.4889 9 O Isotropic = -93.3559 Anisotropy = 605.8938 XX= -218.9236 YX= -48.2847 ZX= 2.9511 XY= -26.6564 YY= -371.6648 ZY= -4.0370 XZ= 2.7887 YZ= -5.5922 ZZ= 310.5206 Eigenvalues: -380.3855 -210.2555 310.5733 10 O Isotropic = 105.3585 Anisotropy = 193.1306 XX= 105.0621 YX= 79.6960 ZX= 0.8017 XY= 226.2308 YY= 52.8040 ZY= -1.9356 XZ= 2.1747 YZ= -1.3076 ZZ= 158.2094 Eigenvalues: -76.2666 158.2299 234.1122 11 C Isotropic = 118.3726 Anisotropy = 59.7558 XX= 154.2819 YX= -20.2408 ZX= -0.4582 XY= -8.6459 YY= 105.0553 ZY= 0.1040 XZ= -0.3846 YZ= 0.1621 ZZ= 95.7807 Eigenvalues: 95.7775 101.1305 158.2098 12 C Isotropic = 168.0375 Anisotropy = 23.2378 XX= 174.4374 YX= 4.8942 ZX= -0.0799 XY= 12.3109 YY= 175.3898 ZY= 0.0572 XZ= -0.0406 YZ= 0.1045 ZZ= 154.2853 Eigenvalues: 154.2845 166.2987 183.5293 13 H Isotropic = 30.8596 Anisotropy = 9.6899 XX= 37.3178 YX= -0.1510 ZX= -0.0569 XY= 0.3737 YY= 28.3100 ZY= 0.0075 XZ= -0.0565 YZ= 0.0100 ZZ= 26.9510 Eigenvalues: 26.9506 28.3086 37.3195 14 H Isotropic = 30.6449 Anisotropy = 7.5711 XX= 28.9195 YX= 1.6402 ZX= 0.1677 XY= 0.8852 YY= 31.4052 ZY= 4.3075 XZ= 0.1510 YZ= 3.7634 ZZ= 31.6098 Eigenvalues: 27.1012 29.1411 35.6923 15 H Isotropic = 30.6454 Anisotropy = 7.5668 XX= 28.9174 YX= 1.6016 ZX= -0.1100 XY= 0.8383 YY= 31.5081 ZY= -4.3163 XZ= -0.1113 YZ= -3.7804 ZZ= 31.5108 Eigenvalues: 27.1014 29.1449 35.6900 16 H Isotropic = 27.8921 Anisotropy = 5.6795 XX= 29.9925 YX= -0.9421 ZX= -2.5478 XY= 0.5144 YY= 27.5682 ZY= 2.9908 XZ= -1.9111 YZ= 2.9786 ZZ= 26.1157 Eigenvalues: 23.3516 28.6463 31.6784 17 H Isotropic = 27.8930 Anisotropy = 5.6813 XX= 30.0400 YX= -1.0080 ZX= 2.4966 XY= 0.4604 YY= 27.6486 ZY= -2.9771 XZ= 1.8721 YZ= -2.9538 ZZ= 25.9903 Eigenvalues: 23.3486 28.6498 31.6805 18 H Isotropic = 29.4795 Anisotropy = 5.9111 XX= 33.0470 YX= 0.8920 ZX= 0.0319 XY= 1.2199 YY= 27.6546 ZY= 3.6769 XZ= 0.1339 YZ= 3.7881 ZZ= 27.7369 Eigenvalues: 23.9101 31.1082 33.4203 19 H Isotropic = 29.3444 Anisotropy = 6.0482 XX= 33.0030 YX= 0.9741 ZX= -0.0452 XY= 1.2561 YY= 27.6213 ZY= -3.5584 XZ= -0.0300 YZ= -3.8261 ZZ= 27.4089 Eigenvalues: 23.7599 30.8968 33.3765 20 O Isotropic = 228.6760 Anisotropy = 137.5004 XX= 127.6994 YX= -13.4617 ZX= 4.1726 XY= -29.7836 YY= 242.1562 ZY= 21.6212 XZ= 13.0716 YZ= 14.1801 ZZ= 316.1724 Eigenvalues: 123.0346 242.6505 320.3429 21 C Isotropic = 112.7629 Anisotropy = 71.6612 XX= 86.4751 YX= -20.3906 ZX= 16.4100 XY= -22.8381 YY= 147.0292 ZY= -17.2862 XZ= 6.6899 YZ= -15.3903 ZZ= 104.7843 Eigenvalues: 77.9130 99.8386 160.5370 22 C Isotropic = 114.3000 Anisotropy = 74.3917 XX= 102.3060 YX= -38.2755 ZX= 1.8593 XY= -34.9987 YY= 132.8967 ZY= 22.9600 XZ= -6.4954 YZ= 19.7312 ZZ= 107.6972 Eigenvalues: 74.4953 104.5101 163.8944 23 O Isotropic = 221.3620 Anisotropy = 119.9810 XX= 137.3678 YX= -29.4939 ZX= -1.8953 XY= -24.8190 YY= 225.4396 ZY= -7.7882 XZ= -3.7798 YZ= 9.3358 ZZ= 301.2785 Eigenvalues: 129.6305 233.1061 301.3493 24 H Isotropic = 27.8786 Anisotropy = 9.7202 XX= 33.1737 YX= -2.0512 ZX= 1.9689 XY= -3.7385 YY= 26.0927 ZY= 0.9518 XZ= 1.0364 YZ= 0.1753 ZZ= 24.3695 Eigenvalues: 23.5283 25.7488 34.3588 25 H Isotropic = 27.9339 Anisotropy = 8.3164 XX= 25.7840 YX= -2.5730 ZX= 0.8028 XY= -1.8543 YY= 30.8712 ZY= -4.3590 XZ= 0.5632 YZ= -2.2779 ZZ= 27.1464 Eigenvalues: 24.6526 25.6708 33.4782 26 H Isotropic = 27.9335 Anisotropy = 8.7691 XX= 27.4454 YX= -3.2179 ZX= -3.1891 XY= -3.8386 YY= 29.7973 ZY= 2.9909 XZ= -1.5279 YZ= 1.5353 ZZ= 26.5576 Eigenvalues: 24.4597 25.5612 33.7795 27 H Isotropic = 28.1396 Anisotropy = 9.1490 XX= 26.7837 YX= 1.4501 ZX= 1.6635 XY= 2.9877 YY= 33.5579 ZY= 0.5548 XZ= 0.5056 YZ= -0.2927 ZZ= 24.0773 Eigenvalues: 23.6528 26.5271 34.2389 28 H Isotropic = 29.9745 Anisotropy = 5.2969 XX= 31.2419 YX= -0.5308 ZX= -0.9366 XY= -0.7334 YY= 30.4118 ZY= 3.6246 XZ= 0.1126 YZ= 3.9061 ZZ= 28.2699 Eigenvalues: 25.4257 30.9921 33.5058 29 H Isotropic = 30.0049 Anisotropy = 5.1090 XX= 31.4401 YX= -0.3955 ZX= 0.8907 XY= -0.6246 YY= 30.5562 ZY= -3.6386 XZ= -0.2350 YZ= -3.8164 ZZ= 28.0183 Eigenvalues: 25.3496 31.2542 33.4109 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16531 -19.13846 -19.13293 -19.10915 -10.29768 Alpha occ. eigenvalues -- -10.27951 -10.22913 -10.22831 -10.22733 -10.17991 Alpha occ. eigenvalues -- -10.17038 -10.17025 -10.16201 -1.10560 -1.09475 Alpha occ. eigenvalues -- -1.01975 -1.00032 -0.82040 -0.78912 -0.76008 Alpha occ. eigenvalues -- -0.71964 -0.67930 -0.64250 -0.62939 -0.58087 Alpha occ. eigenvalues -- -0.56497 -0.52670 -0.50555 -0.50144 -0.49573 Alpha occ. eigenvalues -- -0.47844 -0.47210 -0.45876 -0.43986 -0.43210 Alpha occ. eigenvalues -- -0.42226 -0.40766 -0.40427 -0.39947 -0.39571 Alpha occ. eigenvalues -- -0.37573 -0.36789 -0.36611 -0.35446 -0.35128 Alpha occ. eigenvalues -- -0.34908 -0.34465 -0.30683 -0.28212 -0.27841 Alpha occ. eigenvalues -- -0.26549 Alpha virt. eigenvalues -- 0.00040 0.00581 0.00668 0.01401 0.01966 Alpha virt. eigenvalues -- 0.02824 0.03210 0.03938 0.04226 0.04714 Alpha virt. eigenvalues -- 0.04854 0.05268 0.06388 0.06776 0.07227 Alpha virt. eigenvalues -- 0.07607 0.07872 0.08461 0.08947 0.09227 Alpha virt. eigenvalues -- 0.10087 0.10407 0.11004 0.11217 0.12466 Alpha virt. eigenvalues -- 0.13336 0.13739 0.13959 0.14237 0.14804 Alpha virt. eigenvalues -- 0.15560 0.15806 0.16191 0.16240 0.16722 Alpha virt. eigenvalues -- 0.17674 0.18293 0.18823 0.19301 0.19418 Alpha virt. eigenvalues -- 0.19749 0.20311 0.20385 0.20709 0.21146 Alpha virt. eigenvalues -- 0.21738 0.22401 0.23045 0.23536 0.24153 Alpha virt. eigenvalues -- 0.24210 0.24571 0.24937 0.25638 0.26237 Alpha virt. eigenvalues -- 0.26521 0.27003 0.28039 0.28205 0.28602 Alpha virt. eigenvalues -- 0.29293 0.29870 0.30312 0.31113 0.31442 Alpha virt. eigenvalues -- 0.32289 0.32701 0.33053 0.33292 0.34218 Alpha virt. eigenvalues -- 0.34400 0.34711 0.35527 0.36589 0.37707 Alpha virt. eigenvalues -- 0.38238 0.39080 0.39615 0.39879 0.40419 Alpha virt. eigenvalues -- 0.41682 0.44219 0.45187 0.45492 0.46273 Alpha virt. eigenvalues -- 0.46949 0.48956 0.49295 0.50406 0.50934 Alpha virt. eigenvalues -- 0.51135 0.51378 0.53577 0.53754 0.54451 Alpha virt. eigenvalues -- 0.54937 0.56142 0.56570 0.56810 0.58984 Alpha virt. eigenvalues -- 0.59671 0.60355 0.60949 0.61284 0.62113 Alpha virt. eigenvalues -- 0.62526 0.62838 0.63923 0.64958 0.65258 Alpha virt. eigenvalues -- 0.65753 0.66492 0.66915 0.67530 0.68373 Alpha virt. eigenvalues -- 0.69807 0.71050 0.72060 0.72247 0.73047 Alpha virt. eigenvalues -- 0.73612 0.73900 0.74759 0.76489 0.77371 Alpha virt. eigenvalues -- 0.78494 0.79881 0.80445 0.81449 0.82058 Alpha virt. eigenvalues -- 0.84541 0.85090 0.88047 0.90161 0.91133 Alpha virt. eigenvalues -- 0.92044 0.92345 0.92769 0.93720 0.95168 Alpha virt. eigenvalues -- 0.97042 0.98231 0.99698 1.01422 1.02509 Alpha virt. eigenvalues -- 1.03604 1.04165 1.06337 1.06930 1.08816 Alpha virt. eigenvalues -- 1.09653 1.10685 1.11303 1.11904 1.13304 Alpha virt. eigenvalues -- 1.14193 1.15884 1.15984 1.16416 1.17939 Alpha virt. eigenvalues -- 1.19769 1.20039 1.20948 1.22078 1.22785 Alpha virt. eigenvalues -- 1.23728 1.24265 1.24778 1.25592 1.27222 Alpha virt. eigenvalues -- 1.27951 1.29443 1.30173 1.30938 1.32465 Alpha virt. eigenvalues -- 1.33300 1.34094 1.36257 1.37082 1.39273 Alpha virt. eigenvalues -- 1.40689 1.41061 1.42616 1.45164 1.45570 Alpha virt. eigenvalues -- 1.47085 1.48849 1.49326 1.51274 1.53455 Alpha virt. eigenvalues -- 1.54648 1.56441 1.58174 1.59625 1.61152 Alpha virt. eigenvalues -- 1.62682 1.63219 1.70786 1.71364 1.71975 Alpha virt. eigenvalues -- 1.72685 1.74561 1.75202 1.76873 1.77295 Alpha virt. eigenvalues -- 1.79271 1.81054 1.81739 1.82982 1.84533 Alpha virt. eigenvalues -- 1.86119 1.86643 1.88959 1.90057 1.94455 Alpha virt. eigenvalues -- 1.95814 1.98403 2.00925 2.02428 2.07356 Alpha virt. eigenvalues -- 2.08227 2.09626 2.11861 2.13561 2.13650 Alpha virt. eigenvalues -- 2.15040 2.18229 2.20434 2.21148 2.21760 Alpha virt. eigenvalues -- 2.22633 2.23040 2.24321 2.25838 2.26061 Alpha virt. eigenvalues -- 2.27552 2.28628 2.29404 2.30725 2.31416 Alpha virt. eigenvalues -- 2.32042 2.33874 2.35223 2.35794 2.37620 Alpha virt. eigenvalues -- 2.38970 2.40295 2.40466 2.40761 2.43175 Alpha virt. eigenvalues -- 2.45353 2.46933 2.47380 2.48862 2.49447 Alpha virt. eigenvalues -- 2.51479 2.52629 2.55916 2.56491 2.59960 Alpha virt. eigenvalues -- 2.61809 2.66112 2.67689 2.68977 2.69868 Alpha virt. eigenvalues -- 2.71766 2.73602 2.75936 2.76966 2.79180 Alpha virt. eigenvalues -- 2.80552 2.81187 2.85892 2.87867 2.89057 Alpha virt. eigenvalues -- 2.92027 2.93068 2.94700 2.96078 2.97813 Alpha virt. eigenvalues -- 3.00915 3.11110 3.12981 3.18566 3.19053 Alpha virt. eigenvalues -- 3.21944 3.23927 3.25582 3.26860 3.28693 Alpha virt. eigenvalues -- 3.30534 3.31639 3.32236 3.33445 3.34925 Alpha virt. eigenvalues -- 3.36748 3.36863 3.37785 3.39034 3.40024 Alpha virt. eigenvalues -- 3.40919 3.41588 3.42474 3.46854 3.48603 Alpha virt. eigenvalues -- 3.49715 3.50297 3.50746 3.53848 3.54553 Alpha virt. eigenvalues -- 3.54886 3.56334 3.57072 3.58096 3.59374 Alpha virt. eigenvalues -- 3.60663 3.62102 3.64070 3.64554 3.65818 Alpha virt. eigenvalues -- 3.66406 3.68001 3.70279 3.73474 3.74628 Alpha virt. eigenvalues -- 3.76507 3.78334 3.81915 3.88096 3.92818 Alpha virt. eigenvalues -- 3.93199 3.98409 4.02128 4.03451 4.09821 Alpha virt. eigenvalues -- 4.14872 4.18254 4.20326 4.22113 4.22733 Alpha virt. eigenvalues -- 4.23082 4.24694 4.25192 4.28723 4.30735 Alpha virt. eigenvalues -- 4.32035 4.37542 4.49061 4.50201 4.52939 Alpha virt. eigenvalues -- 4.61896 5.02223 5.09296 5.17688 5.23433 Alpha virt. eigenvalues -- 5.32911 5.42353 5.44040 5.52324 5.54798 Alpha virt. eigenvalues -- 5.78353 5.81695 6.10736 6.79320 6.90741 Alpha virt. eigenvalues -- 6.95331 6.98675 7.01542 7.04172 7.08678 Alpha virt. eigenvalues -- 7.11728 7.12795 7.13880 7.15709 7.19071 Alpha virt. eigenvalues -- 7.23220 7.24076 7.26896 7.36740 7.45893 Alpha virt. eigenvalues -- 7.50914 7.52136 7.55377 23.83431 23.91648 Alpha virt. eigenvalues -- 23.91889 23.97955 24.00171 24.02015 24.07887 Alpha virt. eigenvalues -- 24.12642 24.18405 50.00983 50.02070 50.03070 Alpha virt. eigenvalues -- 50.10526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.345840 -1.530495 0.767833 -0.733080 -0.008428 0.010878 2 C -1.530495 9.328528 -1.705945 -0.209924 0.068336 -0.048805 3 C 0.767833 -1.705945 8.483595 -1.250957 -0.118816 0.058089 4 C -0.733080 -0.209924 -1.250957 7.443667 0.447088 0.351749 5 H -0.008428 0.068336 -0.118816 0.447088 0.563699 -0.023738 6 H 0.010878 -0.048805 0.058089 0.351749 -0.023738 0.536936 7 H -0.001998 0.016949 -0.059312 0.407118 -0.025589 -0.030836 8 C -2.562699 0.012300 -0.441774 0.199355 0.002012 -0.004852 9 O 0.245876 -0.100527 0.047270 0.004161 -0.000007 0.000014 10 O -0.013644 0.027789 0.000259 0.000351 -0.000001 -0.000001 11 C -0.200782 -0.068017 0.001467 0.006783 0.000013 -0.000043 12 C -0.116647 0.004103 0.002276 0.001108 0.000000 -0.000001 13 H 0.001955 0.000131 0.000000 0.000000 0.000000 -0.000000 14 H 0.000942 -0.000493 -0.000060 -0.000007 -0.000000 0.000000 15 H 0.000044 -0.000446 -0.000125 -0.000006 -0.000000 0.000000 16 H 0.002950 -0.001641 -0.000336 -0.000045 -0.000000 -0.000000 17 H 0.000983 -0.002150 -0.000661 -0.000046 -0.000000 0.000000 18 H 0.444368 -0.087912 0.014287 -0.001668 0.000005 0.000033 19 H 0.444990 -0.072934 0.013505 0.000031 0.000008 -0.000018 20 O 0.054726 -0.172162 0.392366 -0.108090 -0.007585 -0.002396 21 C -0.033587 0.189473 -0.311863 -0.018527 -0.010829 0.000133 22 C 0.162388 -0.223171 -0.114248 -0.107952 0.001124 0.003661 23 O -0.096622 -0.164297 0.474902 -0.123112 -0.006304 0.009925 24 H -0.009006 0.015213 -0.034945 0.057672 0.000645 -0.000453 25 H 0.003275 0.016700 -0.006338 -0.012117 -0.000019 0.000057 26 H 0.013343 -0.036021 -0.011070 0.010586 0.000067 -0.000128 27 H -0.021538 0.083959 -0.018646 -0.024258 -0.000033 0.000053 28 H -0.079959 0.409928 -0.042016 -0.006633 -0.000060 0.000210 29 H -0.103732 0.470361 -0.081133 -0.002129 0.000092 0.000514 7 8 9 10 11 12 1 C -0.001998 -2.562699 0.245876 -0.013644 -0.200782 -0.116647 2 C 0.016949 0.012300 -0.100527 0.027789 -0.068017 0.004103 3 C -0.059312 -0.441774 0.047270 0.000259 0.001467 0.002276 4 C 0.407118 0.199355 0.004161 0.000351 0.006783 0.001108 5 H -0.025589 0.002012 -0.000007 -0.000001 0.000013 0.000000 6 H -0.030836 -0.004852 0.000014 -0.000001 -0.000043 -0.000001 7 H 0.552074 0.002781 -0.000010 0.000003 0.000032 0.000002 8 C 0.002781 8.066567 0.218143 0.061246 -0.071652 0.157783 9 O -0.000010 0.218143 8.185976 -0.067834 -0.080304 0.003318 10 O 0.000003 0.061246 -0.067834 8.388459 0.156680 -0.068179 11 C 0.000032 -0.071652 -0.080304 0.156680 5.252581 0.070481 12 C 0.000002 0.157783 0.003318 -0.068179 0.070481 5.264110 13 H 0.000000 0.005864 0.000465 0.011346 -0.053919 0.412249 14 H -0.000000 -0.004885 -0.000181 -0.000765 -0.031544 0.415244 15 H 0.000000 -0.005277 -0.000187 -0.000837 -0.030897 0.415873 16 H -0.000000 -0.008774 -0.000476 -0.038214 0.437213 -0.038683 17 H 0.000000 -0.009533 -0.000429 -0.038134 0.439484 -0.037530 18 H -0.000021 -0.023813 -0.002959 0.004078 0.001557 -0.000161 19 H 0.000043 -0.038139 -0.002821 0.004004 0.001987 -0.000482 20 O 0.010079 -0.019453 0.000174 -0.000055 -0.001260 -0.000054 21 C 0.001396 0.002468 -0.000669 -0.001130 -0.000547 -0.000329 22 C -0.000394 -0.001936 0.000021 0.000349 -0.001996 0.000264 23 O -0.006854 0.072765 -0.000366 0.000015 0.001271 0.000139 24 H 0.000615 0.005466 -0.000004 0.000001 0.000028 0.000003 25 H -0.000075 -0.002804 0.000000 0.000002 -0.000009 -0.000010 26 H -0.000056 0.002070 0.000000 0.000004 0.000009 0.000004 27 H 0.000113 0.004716 -0.000024 -0.000019 0.000167 -0.000022 28 H 0.000629 0.049287 0.001449 0.000163 0.001480 -0.000064 29 H 0.000385 0.046902 0.001261 0.000178 0.001891 -0.000137 13 14 15 16 17 18 1 C 0.001955 0.000942 0.000044 0.002950 0.000983 0.444368 2 C 0.000131 -0.000493 -0.000446 -0.001641 -0.002150 -0.087912 3 C 0.000000 -0.000060 -0.000125 -0.000336 -0.000661 0.014287 4 C 0.000000 -0.000007 -0.000006 -0.000045 -0.000046 -0.001668 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000005 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000033 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000021 8 C 0.005864 -0.004885 -0.005277 -0.008774 -0.009533 -0.023813 9 O 0.000465 -0.000181 -0.000187 -0.000476 -0.000429 -0.002959 10 O 0.011346 -0.000765 -0.000837 -0.038214 -0.038134 0.004078 11 C -0.053919 -0.031544 -0.030897 0.437213 0.439484 0.001557 12 C 0.412249 0.415244 0.415873 -0.038683 -0.037530 -0.000161 13 H 0.555964 -0.027346 -0.027330 -0.003295 -0.003286 0.000001 14 H -0.027346 0.558822 -0.032131 0.006940 -0.007465 -0.000038 15 H -0.027330 -0.032131 0.558948 -0.007460 0.006933 0.000012 16 H -0.003295 0.006940 -0.007460 0.567209 -0.043322 -0.000029 17 H -0.003286 -0.007465 0.006933 -0.043322 0.567208 0.000148 18 H 0.000001 -0.000038 0.000012 -0.000029 0.000148 0.543140 19 H 0.000001 0.000012 -0.000033 0.000154 -0.000033 -0.036003 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.001601 21 C 0.000001 0.000011 -0.000001 -0.000010 0.000027 -0.002628 22 C 0.000000 -0.000000 0.000003 0.000031 -0.000013 -0.000076 23 O -0.000000 0.000000 0.000001 0.000003 -0.000001 -0.000404 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000030 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000056 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000011 27 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000799 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000014 0.007307 29 H -0.000000 0.000000 -0.000000 0.000014 -0.000014 -0.005432 19 20 21 22 23 24 1 C 0.444990 0.054726 -0.033587 0.162388 -0.096622 -0.009006 2 C -0.072934 -0.172162 0.189473 -0.223171 -0.164297 0.015213 3 C 0.013505 0.392366 -0.311863 -0.114248 0.474902 -0.034945 4 C 0.000031 -0.108090 -0.018527 -0.107952 -0.123112 0.057672 5 H 0.000008 -0.007585 -0.010829 0.001124 -0.006304 0.000645 6 H -0.000018 -0.002396 0.000133 0.003661 0.009925 -0.000453 7 H 0.000043 0.010079 0.001396 -0.000394 -0.006854 0.000615 8 C -0.038139 -0.019453 0.002468 -0.001936 0.072765 0.005466 9 O -0.002821 0.000174 -0.000669 0.000021 -0.000366 -0.000004 10 O 0.004004 -0.000055 -0.001130 0.000349 0.000015 0.000001 11 C 0.001987 -0.001260 -0.000547 -0.001996 0.001271 0.000028 12 C -0.000482 -0.000054 -0.000329 0.000264 0.000139 0.000003 13 H 0.000001 -0.000000 0.000001 0.000000 -0.000000 0.000000 14 H 0.000012 0.000001 0.000011 -0.000000 0.000000 -0.000000 15 H -0.000033 -0.000000 -0.000001 0.000003 0.000001 -0.000000 16 H 0.000154 -0.000001 -0.000010 0.000031 0.000003 -0.000000 17 H -0.000033 0.000002 0.000027 -0.000013 -0.000001 0.000000 18 H -0.036003 0.001601 -0.002628 -0.000076 -0.000404 0.000030 19 H 0.540204 -0.001492 0.002030 -0.002279 -0.001142 -0.000027 20 O -0.001492 8.142518 0.243063 -0.069775 -0.024392 -0.009309 21 C 0.002030 0.243063 5.116826 0.057877 -0.078430 -0.062221 22 C -0.002279 -0.069775 0.057877 5.251624 0.241961 0.421112 23 O -0.001142 -0.024392 -0.078430 0.241961 8.103868 -0.061738 24 H -0.000027 -0.009309 -0.062221 0.421112 -0.061738 0.619488 25 H 0.000254 0.008482 -0.025334 0.413519 -0.040339 -0.049520 26 H -0.000047 -0.037056 0.410255 -0.012643 0.009896 -0.008274 27 H 0.000005 -0.071762 0.447391 -0.069791 -0.009416 0.006695 28 H -0.005608 0.008601 -0.002704 0.004802 -0.004875 0.000008 29 H 0.007398 -0.005881 0.004166 -0.000914 0.008223 0.000051 25 26 27 28 29 1 C 0.003275 0.013343 -0.021538 -0.079959 -0.103732 2 C 0.016700 -0.036021 0.083959 0.409928 0.470361 3 C -0.006338 -0.011070 -0.018646 -0.042016 -0.081133 4 C -0.012117 0.010586 -0.024258 -0.006633 -0.002129 5 H -0.000019 0.000067 -0.000033 -0.000060 0.000092 6 H 0.000057 -0.000128 0.000053 0.000210 0.000514 7 H -0.000075 -0.000056 0.000113 0.000629 0.000385 8 C -0.002804 0.002070 0.004716 0.049287 0.046902 9 O 0.000000 0.000000 -0.000024 0.001449 0.001261 10 O 0.000002 0.000004 -0.000019 0.000163 0.000178 11 C -0.000009 0.000009 0.000167 0.001480 0.001891 12 C -0.000010 0.000004 -0.000022 -0.000064 -0.000137 13 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -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 -0.000015 0.000014 17 H 0.000000 -0.000000 0.000000 0.000014 -0.000014 18 H -0.000056 0.000011 0.000799 0.007307 -0.005432 19 H 0.000254 -0.000047 0.000005 -0.005608 0.007398 20 O 0.008482 -0.037056 -0.071762 0.008601 -0.005881 21 C -0.025334 0.410255 0.447391 -0.002704 0.004166 22 C 0.413519 -0.012643 -0.069791 0.004802 -0.000914 23 O -0.040339 0.009896 -0.009416 -0.004875 0.008223 24 H -0.049520 -0.008274 0.006695 0.000008 0.000051 25 H 0.583987 0.004274 -0.007019 -0.000037 0.000016 26 H 0.004274 0.602356 -0.055727 0.000061 -0.000019 27 H -0.007019 -0.055727 0.627198 -0.000081 0.000003 28 H -0.000037 0.000061 -0.000081 0.556728 -0.035881 29 H 0.000016 -0.000019 0.000003 -0.035881 0.557637 Mulliken charges: 1 1 C 0.011826 2 C -0.218831 3 C -0.057606 4 C -0.331118 5 H 0.118319 6 H 0.139018 7 H 0.132924 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.167843 12 C -0.484657 13 H 0.127201 14 H 0.122945 15 H 0.122917 16 H 0.127787 17 H 0.127816 18 H 0.143823 19 H 0.146432 20 O -0.330889 21 C 0.073692 22 C 0.046450 23 O -0.304680 24 H 0.108470 25 H 0.113111 26 H 0.108103 27 H 0.107237 28 H 0.137267 29 H 0.136180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302081 2 C 0.054617 3 C -0.057606 4 C 0.059144 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.423446 12 C -0.111595 20 O -0.330889 21 C 0.289033 22 C 0.268030 23 O -0.304680 Electronic spatial extent (au): = 3763.3000 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5420 Y= -2.5503 Z= 0.1270 Tot= 2.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9945 YY= -80.2940 ZZ= -82.2270 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1773 YY= -4.1221 ZZ= -6.0552 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.8448 YYY= -17.6979 ZZZ= 0.6467 XYY= 27.5725 XXY= -21.5318 XXZ= 2.1339 XZZ= -12.1616 YZZ= -0.0963 YYZ= 0.3638 XYZ= -0.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3624.9328 YYYY= -731.7875 ZZZZ= -265.9476 XXXY= -47.9761 XXXZ= 4.9867 YYYX= -6.5153 YYYZ= -1.8392 ZZZX= 0.1815 ZZZY= -2.1298 XXYY= -786.3854 XXZZ= -724.7624 YYZZ= -148.4296 XXYZ= -1.1426 YYXZ= 0.8341 ZZXY= -9.9505 N-N= 8.512864040122D+02 E-N=-3.231380227330D+03 KE= 6.511123376741D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\31-May-2 026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C9H16O4 ethyl levulinate acetal\\0, 1\C\C,1,1.523069609\C,2,1.526760167,1,113.6784518\C,3,1.524961454,2,11 1.8427059,1,177.1153506,0\H,4,1.090797504,3,110.3598071,2,176.5894776, 0\H,4,1.090992023,3,110.0679104,2,-63.96072009,0\H,4,1.091218467,3,110 .3291948,2,56.29543446,0\C,1,1.51087309,2,112.9120869,3,-179.6351188,0 \O,8,1.206837985,1,125.8125559,2,0.13291799,0\O,8,1.350377156,1,110.85 52745,2,-179.8672446,0\C,10,1.447539606,8,116.2031523,1,179.9983662,0\ C,11,1.513060045,10,107.682404,8,-179.9981064,0\H,12,1.092390984,11,10 9.658016,10,179.9992217,0\H,12,1.091518479,11,111.0618405,10,-60.37172 772,0\H,12,1.091518688,11,111.0616993,10,60.36967459,0\H,11,1.09133386 1,10,108.6049568,8,-58.45021757,0\H,11,1.091336667,10,108.6075005,8,58 .4542545,0\H,1,1.093178154,2,110.8057625,3,-58.67871268,0\H,1,1.092685 478,2,111.0014838,3,59.10211816,0\O,3,1.440855786,4,108.6074747,5,-60. 98893031,0\C,20,1.427324003,3,109.1609397,4,115.6732817,0\C,21,1.52372 7634,20,103.4080108,3,-17.08275,0\O,3,1.428764257,4,110.9636513,5,54.8 8292281,0\H,22,1.096175108,23,111.0017905,3,84.98064007,0\H,22,1.08954 9646,23,108.2665317,3,-155.1776526,0\H,21,1.091205304,22,113.4880529,2 3,149.0505258,0\H,21,1.095508629,22,111.5228193,23,-87.11200878,0\H,2, 1.091992724,1,110.070642,8,58.77048774,0\H,2,1.091728156,1,109.9160949 ,8,-58.19624649,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-653.7036707\ RMSD=3.275e-09\Dipole=0.8640253,-0.0649725,-0.5513112\Quadrupole=1.440 0157,-4.4853818,3.0453661,-0.5838928,5.302516,-0.1543447\PG=C01 [X(C9H 16O4)]\\@ The archive entry for this job was punched. IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 35 minutes 16.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 12:04:19 2026.