Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124623/Gau-6674.inp" -scrdir="/scratch/webmo-13362/124623/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6675. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; -------------------------------- 8. 1,3-Dimethyl-2-propoxybenzene -------------------------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 C 15 B15 3 A14 4 D13 0 C 16 B16 15 A15 3 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 17 B22 16 A21 15 D20 0 H 16 B23 17 A22 18 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50585 B2 1.39808 B3 1.3971 B4 1.39127 B5 1.38667 B6 1.39165 B7 1.0845 B8 1.08264 B9 1.08426 B10 1.5047 B11 1.09285 B12 1.09 B13 1.08887 B14 1.37827 B15 1.42508 B16 1.51866 B17 1.52509 B18 1.08994 B19 1.09225 B20 1.09205 B21 1.09383 B22 1.09268 B23 1.09204 B24 1.09546 B25 1.09026 B26 1.09303 B27 1.08957 A1 121.2986 A2 121.72237 A3 118.23206 A4 121.04945 A5 118.19928 A6 118.87605 A7 120.13138 A8 120.00153 A9 120.80783 A10 111.19989 A11 110.25924 A12 111.05017 A13 118.53163 A14 115.01848 A15 113.06333 A16 110.95005 A17 111.26542 A18 111.0733 A19 110.99765 A20 109.06235 A21 108.81643 A22 110.43362 A23 109.83176 A24 110.10739 A25 111.64319 A26 110.92969 D1 -175.86821 D2 -2.00954 D3 0.13053 D4 2.37605 D5 -179.59139 D6 179.83644 D7 -178.1734 D8 -179.29493 D9 -93.21973 D10 26.1711 D11 147.16597 D12 -178.24919 D13 -107.28251 D14 74.39561 D15 178.7236 D16 -179.70894 D17 -59.61319 D18 60.26028 D19 -59.85765 D20 56.92269 D21 60.94466 D22 -57.93494 D23 144.7546 D24 -96.08001 D25 24.41198 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 1.505848 3 6 0 1.194623 0.000000 2.232150 4 6 0 1.206561 -0.085624 3.626576 5 6 0 -0.013527 -0.129497 4.293721 6 6 0 -1.211623 -0.092228 3.596572 7 6 0 -1.198760 -0.037578 2.211715 8 1 0 -2.131900 -0.044740 1.659143 9 1 0 -2.152591 -0.129906 4.130684 10 1 0 -0.017788 -0.202190 5.375537 11 6 0 2.503441 -0.142272 4.387503 12 1 0 2.875573 0.861018 4.609445 13 1 0 2.362262 -0.660676 5.335885 14 1 0 3.272168 -0.656115 3.812470 15 8 0 2.399355 0.006914 1.562675 16 6 0 2.774862 1.265929 1.010651 17 6 0 3.249725 2.257193 2.058618 18 6 0 3.668194 3.574216 1.413460 19 1 0 4.014857 4.287901 2.160756 20 1 0 4.478463 3.420710 0.697281 21 1 0 2.832753 4.030744 0.878498 22 1 0 2.443771 2.430543 2.777545 23 1 0 4.085838 1.816718 2.607121 24 1 0 3.577465 1.044369 0.304046 25 1 0 1.938452 1.693258 0.446873 26 1 0 -0.836132 -0.590819 -0.374810 27 1 0 -0.107609 1.010258 -0.403138 28 1 0 0.926698 -0.420603 -0.389219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505848 0.000000 3 C 2.531722 1.398084 0.000000 4 C 3.822980 2.441436 1.397104 0.000000 5 C 4.295694 2.790912 2.393004 1.391266 0.000000 6 C 3.796296 2.418195 2.767702 2.418379 1.386665 7 C 2.515973 1.391649 2.393765 2.791005 2.397493 8 H 2.701806 2.137873 3.375810 3.875279 3.381670 9 H 4.659729 3.397100 3.850344 3.397056 2.145269 10 H 5.379368 3.875009 3.375160 2.138103 1.084264 11 C 5.053478 3.819869 2.525627 1.504698 2.518747 12 H 5.500660 4.317707 3.036195 2.155868 3.070456 13 H 5.872686 4.548182 3.381279 2.141977 2.648137 14 H 5.066803 4.056856 2.691485 2.150988 3.362249 15 O 2.863373 2.400038 1.378268 2.385584 3.646809 16 C 3.213075 3.089928 2.364697 3.336065 4.527789 17 C 4.460218 3.995145 3.057528 3.481638 4.619609 18 C 5.313054 5.122422 4.423102 4.934770 5.963931 19 H 6.258917 5.910506 5.132730 5.400267 6.347505 20 H 5.678388 5.693125 4.984043 5.619653 6.761385 21 H 5.004313 4.966383 4.556615 5.209695 6.088733 22 H 4.426546 3.673795 2.786641 2.929615 3.858874 23 H 5.176062 4.605143 3.435141 3.598393 4.841195 24 H 3.739171 3.915774 3.238244 4.235242 5.494605 25 H 2.612358 2.783190 2.570528 3.716261 4.683043 26 H 1.090259 2.141274 3.356973 4.520941 4.762843 27 H 1.093033 2.162505 3.108243 4.377967 4.834085 28 H 1.089573 2.151036 2.668383 4.039449 4.785258 6 7 8 9 10 6 C 0.000000 7 C 1.385995 0.000000 8 H 2.145413 1.084499 0.000000 9 H 1.082643 2.144938 2.473094 0.000000 10 H 2.145239 3.381059 4.278533 2.472300 0.000000 11 C 3.798655 4.295498 5.379577 4.663126 2.708579 12 H 4.317379 4.812148 5.882131 5.147192 3.176295 13 H 4.015096 4.778029 5.839118 4.702991 2.424133 14 H 4.524264 4.788966 5.849321 5.459503 3.670564 15 O 4.145567 3.656455 4.532576 5.228155 4.519317 16 C 4.942028 4.351018 5.120030 5.996895 5.385768 17 C 5.271499 5.007836 5.866887 6.259131 5.265659 18 C 6.482392 6.113060 6.840928 7.415212 6.598922 19 H 6.968730 6.774523 7.536977 7.838052 6.837980 20 H 7.288601 6.817927 7.525385 8.268374 7.431539 21 H 6.383088 5.880630 6.470453 7.262326 6.801962 22 H 4.516313 4.436194 5.321148 5.432627 4.442986 23 H 5.717183 5.614422 6.559265 6.710335 5.346014 24 H 5.921819 5.255676 5.968190 6.989679 6.340329 25 H 4.799118 3.994065 4.588900 5.799226 5.631281 26 H 4.020132 2.669773 2.472687 4.716458 5.821272 27 H 4.293251 3.020931 3.076325 5.102692 5.905183 28 H 4.535061 3.380701 3.700282 5.476865 5.845697 11 12 13 14 15 11 C 0.000000 12 H 1.092855 0.000000 13 H 1.090002 1.762600 0.000000 14 H 1.088871 1.759020 1.774470 0.000000 15 O 2.830679 3.199857 3.831993 2.502596 0.000000 16 C 3.668763 3.622901 4.752862 3.433912 1.425080 17 C 3.426088 2.931896 4.476833 3.400569 2.456185 18 C 4.900395 4.266616 5.918209 4.879323 3.789177 19 H 5.183552 4.363207 6.107449 5.265268 4.614585 20 H 5.496662 4.942298 6.530902 5.270679 4.089694 21 H 5.462200 4.895811 6.488381 5.546885 4.104527 22 H 3.035606 2.450657 4.013401 3.359281 2.711431 23 H 3.084053 2.527332 4.068704 2.868768 2.685234 24 H 4.385916 4.366088 5.450074 3.910740 2.012064 25 H 4.383713 4.347162 5.442707 4.315738 2.073933 26 H 5.833829 6.381801 6.545735 5.866490 3.818312 27 H 5.576392 5.835035 6.467509 5.654294 3.340058 28 H 5.037922 5.516095 5.907224 4.817768 2.482213 16 17 18 19 20 16 C 0.000000 17 C 1.518662 0.000000 18 C 2.507686 1.525089 0.000000 19 H 3.463040 2.172472 1.089942 0.000000 20 H 2.764695 2.171822 1.092251 1.763154 0.000000 21 H 2.768577 2.170722 1.092046 1.762863 1.764467 22 H 2.141929 1.093831 2.160539 2.509685 3.073744 23 H 2.137929 1.092685 2.165191 2.512176 2.524764 24 H 1.092040 2.157980 2.763903 3.762869 2.571659 25 H 1.095462 2.152947 2.732087 3.739121 3.081955 26 H 4.290255 5.543191 6.390178 7.332332 6.744380 27 H 3.220684 4.345892 4.912291 5.857578 5.296533 28 H 2.867008 4.308010 5.169529 6.181352 5.343332 21 22 23 24 25 21 H 0.000000 22 H 2.513629 0.000000 23 H 3.075756 1.761309 0.000000 24 H 3.130979 3.053676 2.481757 0.000000 25 H 2.539669 2.496190 3.048471 1.768564 0.000000 26 H 6.032441 5.461111 6.238103 4.755472 3.686528 27 H 4.405866 4.317811 5.224657 3.752471 2.318486 28 H 5.005461 4.523156 4.895286 3.106979 2.488193 26 27 28 26 H 0.000000 27 H 1.759260 0.000000 28 H 1.771087 1.765601 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] 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 -0.745982 2.569009 -0.412982 2 6 0 -1.180334 1.168144 -0.071672 3 6 0 -0.438571 0.057017 -0.483768 4 6 0 -0.876807 -1.248077 -0.245906 5 6 0 -2.064106 -1.425777 0.457204 6 6 0 -2.797227 -0.338968 0.909111 7 6 0 -2.358472 0.946906 0.635244 8 1 0 -2.945940 1.800805 0.954425 9 1 0 -3.720601 -0.494398 1.452561 10 1 0 -2.418195 -2.433617 0.642970 11 6 0 -0.093726 -2.431025 -0.747439 12 1 0 0.672053 -2.731773 -0.028089 13 1 0 -0.755348 -3.283203 -0.902851 14 1 0 0.411041 -2.197483 -1.683552 15 8 0 0.717521 0.240958 -1.211257 16 6 0 1.845208 0.669532 -0.452640 17 6 0 2.448134 -0.437596 0.394167 18 6 0 3.667740 0.064351 1.160004 19 1 0 4.107713 -0.727783 1.765744 20 1 0 4.437899 0.428914 0.476659 21 1 0 3.399544 0.885374 1.828253 22 1 0 1.691170 -0.805470 1.092838 23 1 0 2.721495 -1.270799 -0.257758 24 1 0 2.570315 1.025177 -1.187682 25 1 0 1.569027 1.516511 0.184845 26 1 0 -1.617822 3.198111 -0.594065 27 1 0 -0.178208 3.024924 0.402184 28 1 0 -0.119443 2.575953 -1.304368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998080 0.7004806 0.5459325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1812537507 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= 420 RedAO= T EigKep= 1.93D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.21D-07 NBFU= 419 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -503.948367441 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 419 NBasis= 420 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 419 NOA= 45 NOB= 45 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.16379008D+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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.61D-13 3.33D-08 XBig12= 8.29D+01 1.39D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.61D-13 3.33D-08 XBig12= 6.48D-01 2.30D-01. 3 vectors produced by pass 2 Test12= 5.61D-13 3.33D-08 XBig12= 8.33D-03 3.50D-02. 3 vectors produced by pass 3 Test12= 5.61D-13 3.33D-08 XBig12= 1.01D-04 2.10D-03. 3 vectors produced by pass 4 Test12= 5.61D-13 3.33D-08 XBig12= 8.53D-07 1.44D-04. 3 vectors produced by pass 5 Test12= 5.61D-13 3.33D-08 XBig12= 6.65D-09 2.11D-05. 3 vectors produced by pass 6 Test12= 5.61D-13 3.33D-08 XBig12= 8.84D-11 2.39D-06. 3 vectors produced by pass 7 Test12= 5.61D-13 3.33D-08 XBig12= 7.50D-13 2.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 169.9569 Anisotropy = 27.4284 XX= 166.7186 YX= 2.5188 ZX= -5.6096 XY= 6.1397 YY= 183.5446 ZY= -11.7365 XZ= 1.2556 YZ= -8.2440 ZZ= 159.6076 Eigenvalues: 155.9535 165.6748 188.2425 2 C Isotropic = 36.1911 Anisotropy = 200.4802 XX= 38.2725 YX= -24.0027 ZX= 79.7725 XY= -12.6906 YY= -52.9484 ZY= 15.5771 XZ= 76.1945 YZ= 24.3260 ZZ= 123.2491 Eigenvalues: -65.0347 3.7634 169.8445 3 C Isotropic = 11.4073 Anisotropy = 148.0703 XX= -39.5040 YX= -12.3087 ZX= 85.6926 XY= -12.5488 YY= 14.7097 ZY= 10.7958 XZ= 88.9714 YZ= 10.7530 ZZ= 59.0162 Eigenvalues: -92.9395 17.0406 110.1208 4 C Isotropic = 34.0718 Anisotropy = 203.2676 XX= 23.2199 YX= 36.1970 ZX= 88.2584 XY= 21.8545 YY= -40.0898 ZY= -19.4378 XZ= 83.5642 YZ= -22.2373 ZZ= 119.0853 Eigenvalues: -69.8416 2.4734 169.5836 5 C Isotropic = 39.8194 Anisotropy = 181.8142 XX= 53.3380 YX= -36.6073 ZX= 63.4327 XY= -30.9376 YY= -62.0562 ZY= 15.5080 XZ= 55.5259 YZ= 20.8204 ZZ= 128.1763 Eigenvalues: -77.1208 35.5501 161.0288 6 C Isotropic = 44.5465 Anisotropy = 199.9114 XX= -12.7777 YX= -14.0448 ZX= 113.6387 XY= -13.9582 YY= 33.2203 ZY= 8.0772 XZ= 108.3270 YZ= 8.0950 ZZ= 113.1968 Eigenvalues: -79.7163 35.5350 177.8207 7 C Isotropic = 38.4749 Anisotropy = 184.1806 XX= 32.1670 YX= 51.8083 ZX= 74.8244 XY= 44.3263 YY= -37.9810 ZY= -23.9850 XZ= 68.9342 YZ= -30.5077 ZZ= 121.2387 Eigenvalues: -80.1859 34.3487 161.2620 8 H Isotropic = 24.1800 Anisotropy = 7.9042 XX= 25.9234 YX= 2.2371 ZX= -2.8791 XY= 3.2077 YY= 24.5910 ZY= -2.0686 XZ= -2.2925 YZ= -1.7456 ZZ= 22.0255 Eigenvalues: 20.6319 22.4586 29.4495 9 H Isotropic = 24.2912 Anisotropy = 5.4246 XX= 23.1528 YX= -0.4784 ZX= -1.0468 XY= -0.5472 YY= 27.8211 ZY= 0.2285 XZ= -1.3706 YZ= 0.3541 ZZ= 21.8997 Eigenvalues: 21.1647 23.8012 27.9076 10 H Isotropic = 24.1765 Anisotropy = 7.8496 XX= 27.1118 YX= -1.1149 ZX= -3.4874 XY= -2.0310 YY= 23.1798 ZY= 1.3598 XZ= -3.1153 YZ= 1.1954 ZZ= 22.2379 Eigenvalues: 20.4875 22.6324 29.4096 11 C Isotropic = 167.6686 Anisotropy = 24.9437 XX= 169.0513 YX= -3.4135 ZX= -7.4013 XY= -7.8901 YY= 177.7963 ZY= 10.9761 XZ= 1.0585 YZ= 8.6802 ZZ= 156.1583 Eigenvalues: 152.3054 166.4027 184.2977 12 H Isotropic = 29.7727 Anisotropy = 6.8352 XX= 31.9216 YX= -1.5853 ZX= 2.1742 XY= -1.2856 YY= 30.9204 ZY= -1.1423 XZ= 3.5011 YZ= -2.2612 ZZ= 26.4762 Eigenvalues: 25.0786 29.9101 34.3296 13 H Isotropic = 30.0895 Anisotropy = 9.4595 XX= 30.1221 YX= 3.2179 ZX= -0.6449 XY= 3.7614 YY= 33.8947 ZY= 1.6506 XZ= -0.6007 YZ= 3.7951 ZZ= 26.2517 Eigenvalues: 24.7554 29.1172 36.3958 14 H Isotropic = 29.3042 Anisotropy = 5.2843 XX= 27.2248 YX= 2.4899 ZX= -3.0179 XY= 0.1427 YY= 30.0901 ZY= 1.3263 XZ= -3.9448 YZ= 1.1095 ZZ= 30.5979 Eigenvalues: 24.4874 30.5982 32.8271 15 O Isotropic = 226.5707 Anisotropy = 117.3976 XX= 202.9893 YX= -9.3126 ZX= 25.7591 XY= -26.0516 YY= 175.6936 ZY= -11.6895 XZ= 8.6181 YZ= -3.7129 ZZ= 301.0292 Eigenvalues: 167.0014 207.8750 304.8358 16 C Isotropic = 108.9776 Anisotropy = 78.8817 XX= 136.8078 YX= 24.8974 ZX= 30.5541 XY= 7.1449 YY= 95.4875 ZY= -1.9409 XZ= 42.7690 YZ= 7.5622 ZZ= 94.6375 Eigenvalues: 71.9316 93.4358 161.5654 17 C Isotropic = 161.6375 Anisotropy = 16.4577 XX= 160.4291 YX= 2.9227 ZX= 8.7086 XY= -0.3398 YY= 167.8516 ZY= -1.4300 XZ= 18.8124 YZ= 1.3366 ZZ= 156.6319 Eigenvalues: 144.6060 167.6973 172.6093 18 C Isotropic = 177.6439 Anisotropy = 21.7592 XX= 184.7184 YX= 2.4507 ZX= 9.4261 XY= 7.4472 YY= 172.3926 ZY= 5.1465 XZ= 8.7173 YZ= 1.3743 ZZ= 175.8208 Eigenvalues: 170.1243 170.6574 192.1501 19 H Isotropic = 30.9938 Anisotropy = 11.1164 XX= 31.8965 YX= -3.0944 ZX= 4.6944 XY= -2.0854 YY= 30.3071 ZY= -2.8885 XZ= 5.0943 YZ= -3.7779 ZZ= 30.7777 Eigenvalues: 26.1712 28.4055 38.4047 20 H Isotropic = 31.4120 Anisotropy = 9.8795 XX= 36.5882 YX= 2.6695 ZX= -2.6854 XY= 2.9061 YY= 27.9957 ZY= -1.3430 XZ= -1.2907 YZ= -0.7759 ZZ= 29.6522 Eigenvalues: 27.0736 29.1640 37.9984 21 H Isotropic = 31.6369 Anisotropy = 9.1643 XX= 30.1539 YX= 0.4284 ZX= 1.7123 XY= -0.4123 YY= 31.8678 ZY= 5.0653 XZ= 1.9416 YZ= 5.1231 ZZ= 32.8891 Eigenvalues: 26.7922 30.3722 37.7465 22 H Isotropic = 30.5953 Anisotropy = 7.6092 XX= 34.8027 YX= 2.0972 ZX= -0.3670 XY= 3.0076 YY= 27.9174 ZY= -2.0983 XZ= 2.8033 YZ= -2.9988 ZZ= 29.0659 Eigenvalues: 25.0925 31.0254 35.6682 23 H Isotropic = 30.3679 Anisotropy = 6.3295 XX= 30.5968 YX= -0.9476 ZX= 0.7306 XY= -0.7493 YY= 32.5034 ZY= 4.1732 XZ= 1.5748 YZ= 3.2165 ZZ= 28.0037 Eigenvalues: 25.5291 30.9871 34.5876 24 H Isotropic = 28.0411 Anisotropy = 5.7064 XX= 30.8524 YX= 1.8915 ZX= -1.7207 XY= 2.3044 YY= 26.4219 ZY= -2.3625 XZ= 1.7436 YZ= -2.1354 ZZ= 26.8489 Eigenvalues: 23.9992 28.2787 31.8453 25 H Isotropic = 28.3322 Anisotropy = 7.2900 XX= 31.2617 YX= -0.4775 ZX= 3.6361 XY= -2.7970 YY= 29.9068 ZY= 0.9519 XZ= 4.2553 YZ= 2.6016 ZZ= 23.8279 Eigenvalues: 21.5014 30.3030 33.1921 26 H Isotropic = 29.7785 Anisotropy = 9.8497 XX= 31.6941 YX= -3.8768 ZX= -0.3303 XY= -4.1819 YY= 32.1280 ZY= -1.5561 XZ= 0.2866 YZ= -4.0908 ZZ= 25.5135 Eigenvalues: 24.1375 28.8531 36.3450 27 H Isotropic = 29.6645 Anisotropy = 7.7580 XX= 29.6804 YX= 2.2103 ZX= 0.9825 XY= 1.5135 YY= 31.5479 ZY= 2.6878 XZ= 1.9783 YZ= 4.5829 ZZ= 27.7652 Eigenvalues: 25.5327 28.6242 34.8365 28 H Isotropic = 29.5670 Anisotropy = 5.4310 XX= 28.7066 YX= -2.7894 ZX= -3.4863 XY= -0.0087 YY= 30.1376 ZY= -1.9054 XZ= -3.9673 YZ= -1.9770 ZZ= 29.8568 Eigenvalues: 24.5384 30.9750 33.1877 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63377 -10.58732 -10.58617 -10.54508 -10.54371 Alpha occ. eigenvalues -- -10.53411 -10.53347 -10.53342 -10.53285 -10.53028 Alpha occ. eigenvalues -- -10.52932 -10.52607 -1.17458 -0.96153 -0.88993 Alpha occ. eigenvalues -- -0.88287 -0.84849 -0.79627 -0.76876 -0.75804 Alpha occ. eigenvalues -- -0.69384 -0.66319 -0.65482 -0.59432 -0.56405 Alpha occ. eigenvalues -- -0.55378 -0.54179 -0.51159 -0.49805 -0.48809 Alpha occ. eigenvalues -- -0.48073 -0.47916 -0.46814 -0.46622 -0.45121 Alpha occ. eigenvalues -- -0.43626 -0.42856 -0.42145 -0.40771 -0.40674 Alpha occ. eigenvalues -- -0.39950 -0.38333 -0.34339 -0.29002 -0.28340 Alpha virt. eigenvalues -- 0.01243 0.01857 0.02060 0.02301 0.02856 Alpha virt. eigenvalues -- 0.03156 0.03796 0.03890 0.04894 0.05184 Alpha virt. eigenvalues -- 0.05352 0.06447 0.06698 0.07692 0.08029 Alpha virt. eigenvalues -- 0.08154 0.08707 0.09102 0.10152 0.10381 Alpha virt. eigenvalues -- 0.10695 0.11724 0.12773 0.13223 0.13482 Alpha virt. eigenvalues -- 0.14563 0.14788 0.15553 0.15695 0.16219 Alpha virt. eigenvalues -- 0.16516 0.17460 0.18176 0.18275 0.18541 Alpha virt. eigenvalues -- 0.18934 0.19732 0.20008 0.20851 0.20981 Alpha virt. eigenvalues -- 0.21459 0.22209 0.22373 0.22724 0.23257 Alpha virt. eigenvalues -- 0.23639 0.23912 0.24558 0.24793 0.25245 Alpha virt. eigenvalues -- 0.25928 0.26226 0.26370 0.26779 0.27371 Alpha virt. eigenvalues -- 0.27748 0.28264 0.29053 0.29385 0.29928 Alpha virt. eigenvalues -- 0.30479 0.31389 0.32021 0.32297 0.33652 Alpha virt. eigenvalues -- 0.34047 0.34681 0.34922 0.37595 0.38540 Alpha virt. eigenvalues -- 0.39585 0.39928 0.40428 0.41525 0.41667 Alpha virt. eigenvalues -- 0.42548 0.44465 0.46462 0.48032 0.48828 Alpha virt. eigenvalues -- 0.49673 0.50372 0.51172 0.52547 0.53174 Alpha virt. eigenvalues -- 0.54574 0.55233 0.56261 0.56933 0.57322 Alpha virt. eigenvalues -- 0.58116 0.58310 0.59264 0.60547 0.60879 Alpha virt. eigenvalues -- 0.61658 0.62775 0.63152 0.64296 0.64428 Alpha virt. eigenvalues -- 0.65490 0.66903 0.67071 0.67732 0.68824 Alpha virt. eigenvalues -- 0.69158 0.69685 0.69923 0.70246 0.70629 Alpha virt. eigenvalues -- 0.71446 0.72457 0.73147 0.73672 0.74663 Alpha virt. eigenvalues -- 0.75185 0.76777 0.77151 0.77473 0.77841 Alpha virt. eigenvalues -- 0.78861 0.79858 0.80003 0.80990 0.82060 Alpha virt. eigenvalues -- 0.83202 0.84249 0.84885 0.85497 0.86238 Alpha virt. eigenvalues -- 0.87173 0.87341 0.88743 0.89409 0.90999 Alpha virt. eigenvalues -- 0.91420 0.92632 0.93958 0.94886 0.95560 Alpha virt. eigenvalues -- 0.97271 0.98996 0.99868 1.02162 1.03330 Alpha virt. eigenvalues -- 1.04837 1.05522 1.06358 1.08116 1.09469 Alpha virt. eigenvalues -- 1.10296 1.11568 1.13528 1.14309 1.18099 Alpha virt. eigenvalues -- 1.19442 1.20342 1.21208 1.22008 1.23118 Alpha virt. eigenvalues -- 1.24008 1.25596 1.26800 1.27809 1.28942 Alpha virt. eigenvalues -- 1.29938 1.30884 1.31812 1.32401 1.33361 Alpha virt. eigenvalues -- 1.36083 1.36528 1.37489 1.38597 1.38961 Alpha virt. eigenvalues -- 1.40079 1.41039 1.41857 1.44684 1.45560 Alpha virt. eigenvalues -- 1.46666 1.47245 1.49122 1.50328 1.52431 Alpha virt. eigenvalues -- 1.53173 1.55675 1.56609 1.58877 1.62140 Alpha virt. eigenvalues -- 1.65262 1.66493 1.68101 1.70542 1.73787 Alpha virt. eigenvalues -- 1.75790 1.75981 1.77366 1.78235 1.80668 Alpha virt. eigenvalues -- 1.81960 1.82224 1.83312 1.85843 1.88248 Alpha virt. eigenvalues -- 1.89656 1.93704 1.94702 1.95061 1.97634 Alpha virt. eigenvalues -- 1.98359 1.99143 2.01286 2.05280 2.07014 Alpha virt. eigenvalues -- 2.12063 2.13206 2.15139 2.20490 2.22230 Alpha virt. eigenvalues -- 2.24035 2.25222 2.25939 2.28030 2.29020 Alpha virt. eigenvalues -- 2.31362 2.32716 2.33488 2.33824 2.35267 Alpha virt. eigenvalues -- 2.36691 2.37767 2.38658 2.39081 2.40252 Alpha virt. eigenvalues -- 2.41278 2.42121 2.42624 2.43638 2.47478 Alpha virt. eigenvalues -- 2.47915 2.48959 2.50576 2.55295 2.56575 Alpha virt. eigenvalues -- 2.60345 2.63426 2.67902 2.71304 2.71810 Alpha virt. eigenvalues -- 2.72742 2.73592 2.74123 2.75314 2.76636 Alpha virt. eigenvalues -- 2.77392 2.79405 2.80481 2.82028 2.82468 Alpha virt. eigenvalues -- 2.84753 2.88207 2.93605 2.93901 2.94506 Alpha virt. eigenvalues -- 2.97884 2.98723 3.00175 3.03394 3.05798 Alpha virt. eigenvalues -- 3.08974 3.11415 3.14764 3.16321 3.17349 Alpha virt. eigenvalues -- 3.19805 3.21365 3.22331 3.22584 3.24355 Alpha virt. eigenvalues -- 3.28421 3.29784 3.30847 3.32202 3.33120 Alpha virt. eigenvalues -- 3.34083 3.35114 3.35647 3.36082 3.38716 Alpha virt. eigenvalues -- 3.39333 3.39978 3.42110 3.43055 3.45523 Alpha virt. eigenvalues -- 3.46448 3.46931 3.48623 3.50973 3.51300 Alpha virt. eigenvalues -- 3.52674 3.54036 3.55998 3.57263 3.57473 Alpha virt. eigenvalues -- 3.58630 3.59737 3.60597 3.61748 3.62044 Alpha virt. eigenvalues -- 3.63873 3.65132 3.65683 3.66841 3.67943 Alpha virt. eigenvalues -- 3.68294 3.69775 3.70596 3.72729 3.73522 Alpha virt. eigenvalues -- 3.76620 3.79824 3.80705 3.82828 3.85214 Alpha virt. eigenvalues -- 3.86273 3.88435 3.90926 3.94619 3.95980 Alpha virt. eigenvalues -- 3.97196 4.03878 4.06202 4.07880 4.13093 Alpha virt. eigenvalues -- 4.16625 4.20342 4.23394 4.24838 4.26028 Alpha virt. eigenvalues -- 4.26211 4.29796 4.32961 4.33686 4.36220 Alpha virt. eigenvalues -- 4.39341 4.45041 4.51491 4.56498 4.64092 Alpha virt. eigenvalues -- 4.67973 4.85182 4.91129 5.27859 5.51120 Alpha virt. eigenvalues -- 5.59396 5.99154 7.05481 7.09774 7.21749 Alpha virt. eigenvalues -- 7.34920 7.54277 23.73403 23.99133 24.03077 Alpha virt. eigenvalues -- 24.05839 24.09125 24.12482 24.17665 24.21999 Alpha virt. eigenvalues -- 24.23464 24.28113 24.40216 50.18613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.082012 -0.521470 -0.169894 -0.433214 0.385775 0.012491 2 C -0.521470 9.063696 -0.626599 -2.098877 -0.000077 -0.208262 3 C -0.169894 -0.626599 9.491010 0.462750 -1.255494 -0.053556 4 C -0.433214 -2.098877 0.462750 8.099283 0.300495 -0.105635 5 C 0.385775 -0.000077 -1.255494 0.300495 7.634296 0.291311 6 C 0.012491 -0.208262 -0.053556 -0.105635 0.291311 5.319457 7 C -0.633221 0.656558 -1.707345 -0.038006 -0.768144 0.546799 8 H 0.022755 -0.030194 0.014602 -0.024564 0.035431 0.006394 9 H 0.003578 0.016225 -0.014069 0.011126 -0.014958 0.357354 10 H -0.002859 -0.025807 0.014535 -0.021517 0.302548 0.011712 11 C -0.236443 -0.531879 -0.237091 -0.179072 -0.650028 0.087734 12 H 0.001131 0.001954 -0.110809 0.061107 0.109008 -0.003743 13 H 0.000373 0.007696 0.069157 -0.091536 -0.059704 0.011069 14 H -0.000049 0.019616 0.093918 -0.153896 -0.064429 -0.003465 15 O -0.065968 -0.025669 0.546498 -0.255666 -0.059732 -0.017526 16 C -0.006201 -0.218533 -0.175890 0.182322 0.011725 0.007609 17 C -0.048197 0.224509 -0.050631 -0.144849 0.001269 -0.003253 18 C 0.020104 0.000661 -0.110961 0.060508 0.037811 -0.001652 19 H -0.000100 -0.003640 0.001437 0.003771 0.000289 0.000108 20 H 0.000768 0.005423 -0.000108 -0.005258 -0.000248 -0.000118 21 H -0.001783 -0.000516 0.002077 -0.000283 -0.000872 0.000322 22 H 0.003673 0.001305 0.012969 0.004298 -0.005595 -0.002915 23 H -0.002115 -0.016543 0.019853 -0.001245 -0.003428 0.001507 24 H 0.007883 -0.010965 0.021578 -0.002399 0.000828 -0.000060 25 H 0.022139 0.023035 -0.040180 -0.014915 0.004446 0.003770 26 H 0.409005 -0.080667 0.036614 0.002486 -0.000602 0.013661 27 H 0.330205 0.043727 -0.131345 0.001722 0.002196 -0.002651 28 H 0.478105 -0.189777 0.153002 0.023352 0.001124 -0.007158 7 8 9 10 11 12 1 C -0.633221 0.022755 0.003578 -0.002859 -0.236443 0.001131 2 C 0.656558 -0.030194 0.016225 -0.025807 -0.531879 0.001954 3 C -1.707345 0.014602 -0.014069 0.014535 -0.237091 -0.110809 4 C -0.038006 -0.024564 0.011126 -0.021517 -0.179072 0.061107 5 C -0.768144 0.035431 -0.014958 0.302548 -0.650028 0.109008 6 C 0.546799 0.006394 0.357354 0.011712 0.087734 -0.003743 7 C 7.570139 0.314491 -0.018949 0.035003 0.212210 0.004185 8 H 0.314491 0.543635 -0.004692 -0.000429 -0.002425 -0.000001 9 H -0.018949 -0.004692 0.546319 -0.004722 0.003013 0.000006 10 H 0.035003 -0.000429 -0.004722 0.544660 0.024000 0.000353 11 C 0.212210 -0.002425 0.003013 0.024000 7.019605 0.294805 12 H 0.004185 -0.000001 0.000006 0.000353 0.294805 0.526906 13 H -0.001183 0.000001 -0.000033 0.002283 0.425961 -0.024381 14 H 0.000948 -0.000002 0.000014 0.000111 0.487249 -0.032745 15 O -0.072383 -0.000643 0.000139 -0.000784 -0.144111 -0.004673 16 C -0.021456 0.000586 -0.000164 0.000022 -0.009761 -0.000601 17 C 0.058490 -0.000371 0.000121 -0.000212 0.026626 0.004554 18 C 0.000534 0.000051 -0.000002 0.000014 -0.054023 0.000122 19 H -0.000528 0.000000 0.000000 0.000000 -0.000426 -0.000011 20 H 0.000787 0.000000 0.000000 0.000000 0.001089 0.000013 21 H -0.001324 0.000000 0.000000 0.000000 -0.000287 0.000007 22 H 0.002240 -0.000005 0.000002 -0.000005 -0.005238 -0.001791 23 H -0.003080 0.000000 0.000000 0.000001 0.005868 -0.001285 24 H -0.002313 -0.000001 0.000000 -0.000001 0.000552 -0.000025 25 H 0.014146 0.000142 0.000000 -0.000012 -0.013290 0.000013 26 H -0.015698 0.001835 -0.000032 0.000000 0.000133 0.000000 27 H 0.122430 0.000289 0.000003 0.000000 0.001446 -0.000008 28 H -0.093098 -0.000010 0.000015 -0.000001 0.001755 0.000006 13 14 15 16 17 18 1 C 0.000373 -0.000049 -0.065968 -0.006201 -0.048197 0.020104 2 C 0.007696 0.019616 -0.025669 -0.218533 0.224509 0.000661 3 C 0.069157 0.093918 0.546498 -0.175890 -0.050631 -0.110961 4 C -0.091536 -0.153896 -0.255666 0.182322 -0.144849 0.060508 5 C -0.059704 -0.064429 -0.059732 0.011725 0.001269 0.037811 6 C 0.011069 -0.003465 -0.017526 0.007609 -0.003253 -0.001652 7 C -0.001183 0.000948 -0.072383 -0.021456 0.058490 0.000534 8 H 0.000001 -0.000002 -0.000643 0.000586 -0.000371 0.000051 9 H -0.000033 0.000014 0.000139 -0.000164 0.000121 -0.000002 10 H 0.002283 0.000111 -0.000784 0.000022 -0.000212 0.000014 11 C 0.425961 0.487249 -0.144111 -0.009761 0.026626 -0.054023 12 H -0.024381 -0.032745 -0.004673 -0.000601 0.004554 0.000122 13 H 0.513472 -0.018746 0.000504 -0.004130 0.006302 0.000857 14 H -0.018746 0.489769 0.002555 0.005860 -0.008212 -0.001646 15 O 0.000504 0.002555 8.389287 0.180198 -0.101592 0.029983 16 C -0.004130 0.005860 0.180198 5.570376 -0.058853 -0.032000 17 C 0.006302 -0.008212 -0.101592 -0.058853 5.447523 0.081209 18 C 0.000857 -0.001646 0.029983 -0.032000 0.081209 5.518393 19 H 0.000000 0.000010 -0.000549 0.039225 -0.074331 0.413886 20 H 0.000000 -0.000003 0.000199 -0.025555 -0.015241 0.407998 21 H 0.000001 -0.000003 -0.000311 -0.013394 -0.011131 0.399942 22 H -0.000021 0.000298 -0.002873 -0.029744 0.423746 -0.053575 23 H 0.000142 0.000045 0.002218 -0.076122 0.464879 -0.037706 24 H 0.000001 0.000001 -0.054619 0.449663 -0.039914 -0.018621 25 H 0.000022 -0.000120 -0.042018 0.405754 -0.047947 0.008985 26 H 0.000000 0.000000 -0.000571 0.003096 -0.000592 -0.000068 27 H -0.000001 0.000005 -0.003485 -0.010996 0.002508 0.000472 28 H -0.000001 0.000005 0.012830 -0.003957 0.002352 -0.000592 19 20 21 22 23 24 1 C -0.000100 0.000768 -0.001783 0.003673 -0.002115 0.007883 2 C -0.003640 0.005423 -0.000516 0.001305 -0.016543 -0.010965 3 C 0.001437 -0.000108 0.002077 0.012969 0.019853 0.021578 4 C 0.003771 -0.005258 -0.000283 0.004298 -0.001245 -0.002399 5 C 0.000289 -0.000248 -0.000872 -0.005595 -0.003428 0.000828 6 C 0.000108 -0.000118 0.000322 -0.002915 0.001507 -0.000060 7 C -0.000528 0.000787 -0.001324 0.002240 -0.003080 -0.002313 8 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000005 0.000001 -0.000001 11 C -0.000426 0.001089 -0.000287 -0.005238 0.005868 0.000552 12 H -0.000011 0.000013 0.000007 -0.001791 -0.001285 -0.000025 13 H 0.000000 0.000000 0.000001 -0.000021 0.000142 0.000001 14 H 0.000010 -0.000003 -0.000003 0.000298 0.000045 0.000001 15 O -0.000549 0.000199 -0.000311 -0.002873 0.002218 -0.054619 16 C 0.039225 -0.025555 -0.013394 -0.029744 -0.076122 0.449663 17 C -0.074331 -0.015241 -0.011131 0.423746 0.464879 -0.039914 18 C 0.413886 0.407998 0.399942 -0.053575 -0.037706 -0.018621 19 H 0.520299 -0.024621 -0.024404 -0.004641 -0.004008 -0.000386 20 H -0.024621 0.530217 -0.033389 0.007289 -0.006905 0.003623 21 H -0.024404 -0.033389 0.527810 -0.006869 0.006490 -0.000153 22 H -0.004641 0.007289 -0.006869 0.536457 -0.039872 0.006476 23 H -0.004008 -0.006905 0.006490 -0.039872 0.528501 -0.007178 24 H -0.000386 0.003623 -0.000153 0.006476 -0.007178 0.526101 25 H -0.000463 -0.000447 0.002793 -0.009318 0.006987 -0.037864 26 H 0.000000 0.000000 -0.000001 -0.000001 0.000001 -0.000035 27 H 0.000001 0.000004 -0.000023 0.000070 -0.000002 0.000121 28 H 0.000001 -0.000008 0.000010 -0.000003 -0.000007 -0.000275 25 26 27 28 1 C 0.022139 0.409005 0.330205 0.478105 2 C 0.023035 -0.080667 0.043727 -0.189777 3 C -0.040180 0.036614 -0.131345 0.153002 4 C -0.014915 0.002486 0.001722 0.023352 5 C 0.004446 -0.000602 0.002196 0.001124 6 C 0.003770 0.013661 -0.002651 -0.007158 7 C 0.014146 -0.015698 0.122430 -0.093098 8 H 0.000142 0.001835 0.000289 -0.000010 9 H 0.000000 -0.000032 0.000003 0.000015 10 H -0.000012 0.000000 0.000000 -0.000001 11 C -0.013290 0.000133 0.001446 0.001755 12 H 0.000013 0.000000 -0.000008 0.000006 13 H 0.000022 0.000000 -0.000001 -0.000001 14 H -0.000120 0.000000 0.000005 0.000005 15 O -0.042018 -0.000571 -0.003485 0.012830 16 C 0.405754 0.003096 -0.010996 -0.003957 17 C -0.047947 -0.000592 0.002508 0.002352 18 C 0.008985 -0.000068 0.000472 -0.000592 19 H -0.000463 0.000000 0.000001 0.000001 20 H -0.000447 0.000000 0.000004 -0.000008 21 H 0.002793 -0.000001 -0.000023 0.000010 22 H -0.009318 -0.000001 0.000070 -0.000003 23 H 0.006987 0.000001 -0.000002 -0.000007 24 H -0.037864 -0.000035 0.000121 -0.000275 25 H 0.571783 0.000438 0.000785 -0.004231 26 H 0.000438 0.513541 -0.025009 -0.019819 27 H 0.000785 -0.025009 0.517250 -0.031038 28 H -0.004231 -0.019819 -0.031038 0.496521 Mulliken charges: 1 1 C -0.658481 2 C 0.525069 3 C -0.256031 4 C 0.357714 5 C -0.235237 6 C -0.261302 7 C -0.162231 8 H 0.123126 9 H 0.119707 10 H 0.121109 11 C -0.527970 12 H 0.175903 13 H 0.161896 14 H 0.182912 15 O -0.311236 16 C -0.169077 17 C -0.138761 18 C -0.670682 19 H 0.159083 20 H 0.154493 21 H 0.155292 22 H 0.163645 23 H 0.163006 24 H 0.157986 25 H 0.145565 26 H 0.162285 27 H 0.181323 28 H 0.180896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133977 2 C 0.525069 3 C -0.256031 4 C 0.357714 5 C -0.114128 6 C -0.141596 7 C -0.039105 11 C -0.007259 15 O -0.311236 16 C 0.134474 17 C 0.187889 18 C -0.201815 Electronic spatial extent (au): = 2306.8023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8979 Y= 0.2469 Z= 0.9853 Tot= 1.3557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4523 YY= -69.3492 ZZ= -78.1585 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2010 YY= 3.3042 ZZ= -5.5052 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6128 YYY= -0.0676 ZZZ= -5.2420 XYY= -4.7510 XXY= 1.3019 XXZ= 6.2718 XZZ= 4.4119 YZZ= 0.5366 YYZ= -1.6690 XYZ= -0.5581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1869.2297 YYYY= -955.7890 ZZZZ= -359.3762 XXXY= -5.5275 XXXZ= -57.3848 YYYX= 1.4237 YYYZ= 0.3600 ZZZX= 0.8801 ZZZY= -0.2379 XXYY= -457.5933 XXZZ= -369.3671 YYZZ= -219.0254 XXYZ= -10.0716 YYXZ= -2.7934 ZZXY= -0.7725 N-N= 7.141812537507D+02 E-N=-2.599488950922D+03 KE= 5.019100299828D+02 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C11H16O1\ZDANOVSKAIA\26-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\8. 1,3-Dimeth yl-2-propoxybenzene\\0,1\C\C,1,1.505847577\C,2,1.398083929,1,121.29859 66\C,3,1.397103959,2,121.7223672,1,-175.868206,0\C,4,1.391265567,3,118 .2320623,2,-2.0095362,0\C,5,1.386665114,4,121.0494463,3,0.13053158,0\C ,2,1.39164853,3,118.1992838,4,2.37604521,0\H,7,1.084499269,2,118.87605 06,3,-179.5913935,0\H,6,1.08264303,5,120.1313845,4,179.8364408,0\H,5,1 .084264494,6,120.0015256,7,-178.1733967,0\C,4,1.504698366,5,120.807833 2,6,-179.2949265,0\H,11,1.092854638,4,111.1998888,5,-93.21973285,0\H,1 1,1.090001791,4,110.2592356,5,26.17110072,0\H,11,1.088870579,4,111.050 169,5,147.1659661,0\O,3,1.378268207,4,118.5316335,5,-178.2491941,0\C,1 5,1.425080137,3,115.0184821,4,-107.2825075,0\C,16,1.518661998,15,113.0 633321,3,74.3956055,0\C,17,1.525088816,16,110.9500518,15,178.7235989,0 \H,18,1.089941954,17,111.2654191,16,-179.708944,0\H,18,1.092250638,17, 111.073301,16,-59.61319271,0\H,18,1.092046055,17,110.9976533,16,60.260 27709,0\H,17,1.093831314,16,109.0623545,15,-59.85764795,0\H,17,1.09268 4621,16,108.8164314,15,56.92269287,0\H,16,1.0920395,17,110.4336178,18, 60.94466334,0\H,16,1.095461773,17,109.8317556,18,-57.93493547,0\H,1,1. 090259311,2,110.1073855,3,144.7545972,0\H,1,1.093033124,2,111.6431904, 3,-96.08001319,0\H,1,1.089572549,2,110.9296914,3,24.41198071,0\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-503.9483674\RMSD=3.504e-09\Dipole=0.0 587273,0.5197682,-0.1043999\Quadrupole=1.3946941,-3.5530329,2.1583388, 1.7849238,0.5631881,-1.0571483\PG=C01 [X(C11H16O1)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 1 hours 3 minutes 27.4 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:30:03 2017.