Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402539/Gau-22077.inp" -scrdir="/scratch/webmo-13362/402539/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22078. 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. 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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 30-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/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=-5/1,2,8,3; 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; ------- C10H14O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 H 15 B15 14 A14 9 D13 0 H 15 B16 14 A15 9 D14 0 H 15 B17 14 A16 9 D15 0 O 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 14 B20 15 A19 16 D18 0 H 8 B21 7 A20 6 D19 0 H 7 B22 6 A21 11 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.52795 B2 1.09188 B3 1.09252 B4 1.09263 B5 1.51759 B6 1.39622 B7 1.38996 B8 1.39604 B9 1.39553 B10 1.3903 B11 1.08558 B12 1.08266 B13 1.5217 B14 1.52449 B15 1.09038 B16 1.09261 B17 1.09353 B18 1.43953 B19 0.96497 B20 1.09404 B21 1.08421 B22 1.08267 B23 1.09546 B24 1.09595 A1 110.18563 A2 111.80273 A3 111.66812 A4 116.50634 A5 123.20156 A6 121.08829 A7 121.34606 A8 117.68252 A9 120.88062 A10 119.13172 A11 120.32326 A12 118.74919 A13 115.54789 A14 109.01516 A15 111.46257 A16 111.56444 A17 110.54917 A18 108.097 A19 108.13078 A20 119.56553 A21 120.10241 A22 109.03034 A23 108.94516 D1 119.46139 D2 -119.56822 D3 179.06773 D4 4.3385 D5 179.50091 D6 0.09382 D7 -0.12611 D8 0.14479 D9 179.93775 D10 -179.68086 D11 179.54392 D12 177.0276 D13 179.893 D14 -60.46849 D15 60.71579 D16 53.21603 D17 76.31362 D18 -59.07378 D19 179.52265 D20 -179.96298 D21 56.318 D22 -58.1624 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 1.527949 3 1 0 1.024818 0.000000 1.904716 4 1 0 -0.498904 0.883197 1.933723 5 1 0 -0.501069 -0.883181 1.931379 6 6 0 -1.357893 -0.022096 -0.677298 7 6 0 -2.563264 0.046680 0.023972 8 6 0 -3.783029 0.033295 -0.642338 9 6 0 -3.849316 -0.051149 -2.034246 10 6 0 -2.645962 -0.119249 -2.737671 11 6 0 -1.426954 -0.106122 -2.069245 12 1 0 -0.508088 -0.161431 -2.644669 13 1 0 -2.647385 -0.180639 -3.818587 14 6 0 -5.216545 -0.071906 -2.701951 15 6 0 -5.203548 -0.094182 -4.226221 16 1 0 -6.231312 -0.109684 -4.590074 17 1 0 -4.706055 0.788674 -4.634718 18 1 0 -4.695598 -0.982907 -4.610884 19 8 0 -6.017262 -1.151986 -2.187631 20 1 0 -5.508302 -1.967736 -2.269386 21 1 0 -5.762558 0.819485 -2.379134 22 1 0 -4.704342 0.080021 -0.072672 23 1 0 -2.559756 0.113585 1.104562 24 1 0 0.574322 -0.861746 -0.357197 25 1 0 0.546813 0.880629 -0.355816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527949 0.000000 3 H 2.162914 1.091882 0.000000 4 H 2.183627 1.092518 1.761422 0.000000 5 H 2.182041 1.092628 1.763250 1.766381 0.000000 6 C 1.517594 2.589879 3.513488 2.893933 2.877639 7 C 2.563801 2.972280 4.051384 2.934024 2.958968 8 C 3.837319 4.361486 5.440955 4.259566 4.270271 9 C 4.354079 5.244910 6.266995 5.276650 5.256350 10 C 3.809223 5.021040 5.919511 5.238003 5.194631 11 C 2.515797 3.871338 4.670633 4.226556 4.179243 12 H 2.697867 4.206536 4.803412 4.696062 4.632622 13 H 4.650041 5.968812 6.802493 6.231917 6.177568 14 C 5.875206 6.716365 7.757652 6.682652 6.660453 15 C 6.704232 7.758624 8.740127 7.812417 7.787931 16 H 7.740159 8.733354 9.738879 8.741066 8.715695 17 H 6.652035 7.794063 8.730929 7.800864 7.974374 18 H 6.653946 7.791021 8.725956 7.995403 7.772080 19 O 6.505401 7.165197 8.225891 7.181908 6.889622 20 H 6.274033 6.973745 7.998548 7.133583 6.625335 21 H 6.287997 7.010273 8.067925 6.805208 7.011624 22 H 4.705583 4.969831 6.061332 4.728258 4.755153 23 H 2.790217 2.597019 3.674551 2.350941 2.432152 24 H 1.095464 2.150866 2.462073 3.073264 2.528735 25 H 1.095955 2.150135 2.472651 2.517046 3.072514 6 7 8 9 10 6 C 0.000000 7 C 1.396219 0.000000 8 C 2.426021 1.389955 0.000000 9 C 2.837136 2.428942 1.396041 0.000000 10 C 2.431810 2.767859 2.388852 1.395531 0.000000 11 C 1.396190 2.386651 2.758005 2.423239 1.390305 12 H 2.147587 3.374715 3.843499 3.398321 2.140312 13 H 3.399357 3.850195 3.379943 2.155291 1.082659 14 C 4.357855 3.805866 2.511581 1.521702 2.571267 15 C 5.233461 5.005505 3.857245 2.576927 2.959334 16 H 6.250416 5.896477 4.647489 3.494222 4.035619 17 H 5.246782 5.181264 4.166734 2.863872 2.943993 18 H 5.247526 5.204689 4.197000 2.867653 2.907892 19 O 5.026677 4.272949 2.963886 2.436259 3.568578 20 H 4.852438 4.241534 3.102898 2.545747 3.439358 21 H 4.796414 4.075246 2.748288 2.130128 3.274590 22 H 3.402164 2.143517 1.084213 2.143839 3.373256 23 H 2.153581 1.082665 2.134128 3.397384 3.850247 24 H 2.130945 3.288612 4.457456 4.799805 4.072860 25 H 2.132175 3.242266 4.421268 4.797008 4.106922 11 12 13 14 15 11 C 0.000000 12 H 1.085581 0.000000 13 H 2.134292 2.440296 0.000000 14 C 3.842198 4.709656 2.803440 0.000000 15 C 4.349178 4.955116 2.589905 1.524488 0.000000 16 H 5.425537 6.045045 3.666709 2.143872 1.090380 17 H 4.258499 4.741932 2.417387 2.176416 1.092614 18 H 4.232342 4.698517 2.338064 2.178378 1.093531 19 O 4.709435 5.616145 3.867764 1.439529 2.436581 20 H 4.490330 5.329701 3.711951 1.966317 2.726221 21 H 4.444124 5.351837 3.574433 1.094038 2.135183 22 H 3.842164 4.927678 4.281459 2.683010 4.187066 23 H 3.377064 4.282722 4.932711 4.645694 5.953995 24 H 2.739923 2.625753 4.777502 6.297290 6.995876 25 H 2.793792 2.727188 4.829076 6.295075 6.999782 16 17 18 19 20 16 H 0.000000 17 H 1.770720 0.000000 18 H 1.766740 1.771772 0.000000 19 O 2.627535 3.387279 2.765418 0.000000 20 H 3.059525 3.719703 2.667019 0.964973 0.000000 21 H 2.443632 2.490945 3.060674 1.997059 2.800944 22 H 4.772268 4.616759 4.661036 2.777526 3.108892 23 H 6.779311 6.164551 6.199229 4.939084 4.940581 24 H 8.049814 6.993101 6.773521 6.847168 6.471321 25 H 8.053114 6.775698 7.004373 7.111551 6.959838 21 22 23 24 25 21 H 0.000000 22 H 2.643179 0.000000 23 H 4.784598 2.446682 0.000000 24 H 6.860817 5.369559 3.593112 0.000000 25 H 6.626139 5.319377 3.517362 1.742592 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215822 0.578553 0.119527 2 6 0 -4.120991 -0.650083 0.043703 3 1 0 -5.166989 -0.354395 0.146968 4 1 0 -4.019735 -1.170350 -0.911632 5 1 0 -3.898778 -1.364639 0.839860 6 6 0 -1.722898 0.327519 0.013449 7 6 0 -1.175165 -0.932909 -0.233003 8 6 0 0.199770 -1.111130 -0.331827 9 6 0 1.083200 -0.039925 -0.186903 10 6 0 0.538319 1.221133 0.058745 11 6 0 -0.837245 1.397181 0.157629 12 1 0 -1.230401 2.390539 0.350385 13 1 0 1.183900 2.082701 0.173093 14 6 0 2.577848 -0.303978 -0.295896 15 6 0 3.471889 0.926834 -0.196618 16 1 0 4.513635 0.617330 -0.285502 17 1 0 3.255570 1.643340 -0.992627 18 1 0 3.351232 1.434800 0.764227 19 8 0 2.988083 -1.304468 0.654352 20 1 0 2.682302 -1.031431 1.527920 21 1 0 2.765525 -0.784153 -1.260846 22 1 0 0.598874 -2.102234 -0.516076 23 1 0 -1.822595 -1.792389 -0.352556 24 1 0 -3.407838 1.106181 1.060154 25 1 0 -3.502799 1.281262 -0.671018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0273552 0.5369987 0.4736925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7864336729 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.02D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.15D-07 NBFU= 380 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -464.863938413 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 380 NBasis= 381 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 380 NOA= 41 NOB= 41 NVA= 339 NVB= 339 **** Warning!!: The largest alpha MO coefficient is 0.16946264D+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= 25 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= 4.63D-13 3.33D-08 XBig12= 1.47D+02 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.63D-13 3.33D-08 XBig12= 2.08D-01 8.37D-02. 3 vectors produced by pass 2 Test12= 4.63D-13 3.33D-08 XBig12= 3.26D-04 4.83D-03. 3 vectors produced by pass 3 Test12= 4.63D-13 3.33D-08 XBig12= 1.22D-06 5.26D-04. 3 vectors produced by pass 4 Test12= 4.63D-13 3.33D-08 XBig12= 4.89D-09 2.67D-05. 3 vectors produced by pass 5 Test12= 4.63D-13 3.33D-08 XBig12= 1.22D-11 8.22D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 152.6970 Anisotropy = 28.6322 XX= 171.2230 YX= 8.0016 ZX= -1.5919 XY= -1.1152 YY= 149.6025 ZY= 1.8838 XZ= -0.9068 YZ= 1.6627 ZZ= 137.2654 Eigenvalues: 136.9275 149.3783 171.7851 2 C Isotropic = 170.9787 Anisotropy = 14.0182 XX= 173.1435 YX= 6.8348 ZX= -0.0580 XY= 5.5063 YY= 175.0214 ZY= -0.0594 XZ= 1.1604 YZ= -0.8346 ZZ= 164.7711 Eigenvalues: 164.6151 167.9968 180.3241 3 H Isotropic = 30.7419 Anisotropy = 9.8212 XX= 37.2471 YX= -0.2098 ZX= -0.7380 XY= 0.2347 YY= 28.7380 ZY= 0.3526 XZ= -0.6287 YZ= 0.3405 ZZ= 26.2407 Eigenvalues: 26.1519 28.7845 37.2894 4 H Isotropic = 30.5213 Anisotropy = 8.0248 XX= 29.5978 YX= 1.6225 ZX= 0.9709 XY= 0.3712 YY= 30.5548 ZY= 4.3606 XZ= 1.4738 YZ= 4.5837 ZZ= 31.4112 Eigenvalues: 26.4879 29.2048 35.8711 5 H Isotropic = 30.6368 Anisotropy = 7.8159 XX= 29.3227 YX= 1.2281 ZX= -0.3896 XY= 0.3022 YY= 32.6245 ZY= -4.0107 XZ= -1.4675 YZ= -4.2621 ZZ= 29.9631 Eigenvalues: 26.9088 29.1541 35.8474 6 C Isotropic = 34.5145 Anisotropy = 200.0926 XX= -60.9056 YX= 11.0748 ZX= 12.2502 XY= 6.1474 YY= 2.7193 ZY= -29.3216 XZ= 13.7478 YZ= -31.5598 ZZ= 161.7297 Eigenvalues: -63.3905 -0.9757 167.9096 7 C Isotropic = 54.1470 Anisotropy = 179.9071 XX= 10.5715 YX= -48.9359 ZX= -0.6900 XY= -43.1423 YY= -16.5209 ZY= -30.9600 XZ= -2.5766 YZ= -33.4799 ZZ= 168.3906 Eigenvalues: -54.2340 42.5900 174.0851 8 C Isotropic = 46.9208 Anisotropy = 180.3839 XX= 20.3059 YX= 29.3800 ZX= 11.9480 XY= 35.5646 YY= -39.8553 ZY= -34.4736 XZ= 9.8739 YZ= -39.9206 ZZ= 160.3118 Eigenvalues: -60.7360 34.3217 167.1767 9 C Isotropic = 34.4887 Anisotropy = 192.9238 XX= -52.1402 YX= 11.7750 ZX= 13.3452 XY= 3.1375 YY= 0.8995 ZY= -33.0722 XZ= 10.5716 YZ= -38.5351 ZZ= 154.7067 Eigenvalues: -54.6498 -4.9888 163.1046 10 C Isotropic = 55.6368 Anisotropy = 174.9526 XX= 12.2905 YX= -48.3249 ZX= -0.6605 XY= -40.8762 YY= -13.3118 ZY= -30.9117 XZ= -4.7169 YZ= -25.1280 ZZ= 167.9318 Eigenvalues: -49.5874 44.2259 172.2719 11 C Isotropic = 50.0186 Anisotropy = 164.3484 XX= 29.4333 YX= 29.6784 ZX= 11.4324 XY= 40.8417 YY= -32.7541 ZY= -35.8464 XZ= 11.1913 YZ= -32.0879 ZZ= 153.3765 Eigenvalues: -54.7692 45.2407 159.5842 12 H Isotropic = 24.5371 Anisotropy = 8.1015 XX= 29.1868 YX= 2.6921 ZX= 0.1204 XY= 1.6694 YY= 23.5667 ZY= 0.4416 XZ= -0.0782 YZ= 0.6633 ZZ= 20.8579 Eigenvalues: 20.7265 22.9467 29.9381 13 H Isotropic = 24.4910 Anisotropy = 9.7800 XX= 29.0594 YX= -3.9547 ZX= -1.1003 XY= -3.0550 YY= 24.3658 ZY= 0.7833 XZ= -0.5342 YZ= 0.1421 ZZ= 20.0478 Eigenvalues: 19.9672 22.4948 31.0110 14 C Isotropic = 108.9582 Anisotropy = 41.4214 XX= 103.8187 YX= 0.6181 ZX= 12.3846 XY= -2.7582 YY= 113.0721 ZY= -22.8591 XZ= 12.5957 YZ= -21.5862 ZZ= 109.9837 Eigenvalues: 85.0872 105.2149 136.5724 15 C Isotropic = 160.7679 Anisotropy = 29.1075 XX= 158.1266 YX= 16.5646 ZX= 2.6466 XY= 9.9740 YY= 171.7880 ZY= -7.9508 XZ= 1.8254 YZ= -1.3670 ZZ= 152.3890 Eigenvalues: 146.6297 155.5011 180.1729 16 H Isotropic = 30.3031 Anisotropy = 8.1481 XX= 35.5668 YX= -0.3569 ZX= -1.2491 XY= 0.6991 YY= 28.7879 ZY= 0.3338 XZ= -1.2176 YZ= 0.1820 ZZ= 26.5546 Eigenvalues: 26.3570 28.8172 35.7352 17 H Isotropic = 30.3397 Anisotropy = 8.6019 XX= 29.1593 YX= 0.9667 ZX= -0.7156 XY= 0.5174 YY= 32.8012 ZY= -4.4566 XZ= -1.6674 YZ= -4.6148 ZZ= 29.0585 Eigenvalues: 25.9149 29.0298 36.0743 18 H Isotropic = 30.6108 Anisotropy = 5.9269 XX= 30.2915 YX= 0.8532 ZX= 0.8526 XY= 0.2080 YY= 31.3628 ZY= 3.5988 XZ= 0.8719 YZ= 3.4508 ZZ= 30.1782 Eigenvalues: 27.1631 30.1074 34.5621 19 O Isotropic = 228.4446 Anisotropy = 46.4463 XX= 236.2910 YX= -15.8089 ZX= -1.9244 XY= -12.7018 YY= 213.3566 ZY= -16.5256 XZ= 13.2469 YZ= -34.1911 ZZ= 235.6863 Eigenvalues: 194.7951 231.1300 259.4088 20 H Isotropic = 31.8623 Anisotropy = 11.2482 XX= 27.5232 YX= -1.3566 ZX= -2.6976 XY= -1.8027 YY= 28.9328 ZY= -1.0283 XZ= 0.4715 YZ= -1.5327 ZZ= 39.1311 Eigenvalues: 26.2901 29.9357 39.3611 21 H Isotropic = 26.9833 Anisotropy = 4.1108 XX= 25.8928 YX= 0.6660 ZX= 0.5059 XY= 1.1261 YY= 26.6205 ZY= 0.6725 XZ= -2.1918 YZ= 3.2930 ZZ= 28.4364 Eigenvalues: 24.3768 26.8492 29.7238 22 H Isotropic = 23.9440 Anisotropy = 9.0732 XX= 29.0252 YX= 2.8798 ZX= 0.8304 XY= 2.1575 YY= 22.5070 ZY= 0.7243 XZ= 0.8847 YZ= 0.5763 ZZ= 20.2998 Eigenvalues: 20.1180 21.7211 29.9928 23 H Isotropic = 24.4262 Anisotropy = 9.9410 XX= 29.1270 YX= -3.8784 ZX= -1.1151 XY= -3.0668 YY= 23.9979 ZY= 0.9380 XZ= -1.1145 YZ= 0.7594 ZZ= 20.1538 Eigenvalues: 19.9517 22.2734 31.0536 24 H Isotropic = 28.9617 Anisotropy = 7.2125 XX= 29.5348 YX= 0.6182 ZX= -1.3081 XY= 1.5515 YY= 29.3416 ZY= 4.3291 XZ= -3.1586 YZ= 5.5386 ZZ= 28.0086 Eigenvalues: 22.8349 30.2801 33.7700 25 H Isotropic = 28.8941 Anisotropy = 7.1673 XX= 29.8390 YX= -0.1913 ZX= 1.1466 XY= -0.0626 YY= 31.3214 ZY= -3.3041 XZ= 3.5054 YZ= -4.4952 ZZ= 25.5220 Eigenvalues: 22.9570 30.0531 33.6723 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12185 -10.22799 -10.18294 -10.17843 -10.17755 Alpha occ. eigenvalues -- -10.17504 -10.17203 -10.17198 -10.17130 -10.16474 Alpha occ. eigenvalues -- -10.16273 -1.02216 -0.86540 -0.80094 -0.76129 Alpha occ. eigenvalues -- -0.75009 -0.71973 -0.65585 -0.61767 -0.60808 Alpha occ. eigenvalues -- -0.57421 -0.52465 -0.48338 -0.46906 -0.45754 Alpha occ. eigenvalues -- -0.45669 -0.44720 -0.43545 -0.42033 -0.40288 Alpha occ. eigenvalues -- -0.38536 -0.38040 -0.37444 -0.37260 -0.34910 Alpha occ. eigenvalues -- -0.34891 -0.33988 -0.32355 -0.28548 -0.25834 Alpha occ. eigenvalues -- -0.24248 Alpha virt. eigenvalues -- -0.02316 -0.01316 0.00139 0.00982 0.01707 Alpha virt. eigenvalues -- 0.02562 0.03000 0.03138 0.04154 0.04763 Alpha virt. eigenvalues -- 0.05329 0.05987 0.06527 0.07263 0.07691 Alpha virt. eigenvalues -- 0.08238 0.08770 0.09212 0.10474 0.10706 Alpha virt. eigenvalues -- 0.10801 0.11960 0.12347 0.13180 0.13490 Alpha virt. eigenvalues -- 0.13791 0.14137 0.14835 0.15659 0.16170 Alpha virt. eigenvalues -- 0.17109 0.17857 0.18250 0.18388 0.18846 Alpha virt. eigenvalues -- 0.19267 0.19337 0.19699 0.19984 0.20610 Alpha virt. eigenvalues -- 0.20792 0.21302 0.21540 0.22456 0.22816 Alpha virt. eigenvalues -- 0.23693 0.23874 0.24521 0.24641 0.24737 Alpha virt. eigenvalues -- 0.25233 0.25831 0.26322 0.27331 0.28041 Alpha virt. eigenvalues -- 0.28210 0.28997 0.30064 0.30371 0.31073 Alpha virt. eigenvalues -- 0.31574 0.32065 0.32765 0.33912 0.34661 Alpha virt. eigenvalues -- 0.35887 0.36881 0.38871 0.39195 0.39608 Alpha virt. eigenvalues -- 0.45022 0.45398 0.45928 0.46642 0.48523 Alpha virt. eigenvalues -- 0.49636 0.50899 0.51739 0.52180 0.52510 Alpha virt. eigenvalues -- 0.52832 0.53632 0.54738 0.55014 0.55298 Alpha virt. eigenvalues -- 0.56772 0.57327 0.58177 0.59563 0.60058 Alpha virt. eigenvalues -- 0.60306 0.61085 0.61916 0.62385 0.63693 Alpha virt. eigenvalues -- 0.63873 0.64184 0.64976 0.65153 0.66187 Alpha virt. eigenvalues -- 0.66502 0.67259 0.67966 0.69135 0.69654 Alpha virt. eigenvalues -- 0.70425 0.70995 0.71921 0.72877 0.74117 Alpha virt. eigenvalues -- 0.74843 0.75838 0.76837 0.77932 0.79051 Alpha virt. eigenvalues -- 0.79430 0.81524 0.82273 0.83514 0.84030 Alpha virt. eigenvalues -- 0.84671 0.85616 0.87419 0.87818 0.89480 Alpha virt. eigenvalues -- 0.89567 0.91789 0.93339 0.96059 0.96786 Alpha virt. eigenvalues -- 0.98650 1.00773 1.01766 1.01935 1.05181 Alpha virt. eigenvalues -- 1.06224 1.06901 1.07837 1.09816 1.10514 Alpha virt. eigenvalues -- 1.12211 1.12986 1.14776 1.16886 1.18174 Alpha virt. eigenvalues -- 1.18462 1.18946 1.21210 1.23126 1.23807 Alpha virt. eigenvalues -- 1.25808 1.26419 1.28631 1.28977 1.30572 Alpha virt. eigenvalues -- 1.31588 1.32352 1.33432 1.34086 1.34817 Alpha virt. eigenvalues -- 1.37242 1.38892 1.39766 1.40479 1.42669 Alpha virt. eigenvalues -- 1.44655 1.45800 1.46395 1.47117 1.49288 Alpha virt. eigenvalues -- 1.51299 1.52944 1.58563 1.63076 1.65072 Alpha virt. eigenvalues -- 1.67065 1.68917 1.70096 1.71215 1.72529 Alpha virt. eigenvalues -- 1.74933 1.75244 1.76824 1.77849 1.78899 Alpha virt. eigenvalues -- 1.80014 1.82439 1.84662 1.86119 1.90191 Alpha virt. eigenvalues -- 1.93042 1.94478 1.95395 1.99495 2.00785 Alpha virt. eigenvalues -- 2.03916 2.07375 2.09308 2.11876 2.16706 Alpha virt. eigenvalues -- 2.18442 2.19822 2.20599 2.22936 2.24144 Alpha virt. eigenvalues -- 2.24555 2.26897 2.28874 2.31973 2.34097 Alpha virt. eigenvalues -- 2.36314 2.37118 2.38358 2.40172 2.41703 Alpha virt. eigenvalues -- 2.44843 2.44991 2.47462 2.49848 2.52342 Alpha virt. eigenvalues -- 2.54214 2.56855 2.62464 2.63563 2.64283 Alpha virt. eigenvalues -- 2.67503 2.70360 2.73471 2.74464 2.75852 Alpha virt. eigenvalues -- 2.76521 2.77592 2.78055 2.80056 2.86570 Alpha virt. eigenvalues -- 2.87705 2.88540 2.89385 2.89970 2.93248 Alpha virt. eigenvalues -- 2.93608 2.97769 2.99032 3.00841 3.04090 Alpha virt. eigenvalues -- 3.06451 3.08132 3.10781 3.12527 3.15913 Alpha virt. eigenvalues -- 3.18134 3.18938 3.20033 3.24377 3.25346 Alpha virt. eigenvalues -- 3.26191 3.27763 3.30427 3.31023 3.32867 Alpha virt. eigenvalues -- 3.33652 3.37879 3.38702 3.40895 3.42680 Alpha virt. eigenvalues -- 3.43247 3.43697 3.44675 3.45572 3.46849 Alpha virt. eigenvalues -- 3.49997 3.50792 3.52056 3.52535 3.53538 Alpha virt. eigenvalues -- 3.54648 3.57714 3.58493 3.59522 3.61122 Alpha virt. eigenvalues -- 3.61838 3.63073 3.64224 3.66541 3.66610 Alpha virt. eigenvalues -- 3.67527 3.68543 3.70216 3.71934 3.73711 Alpha virt. eigenvalues -- 3.75952 3.77877 3.82345 3.83412 3.84850 Alpha virt. eigenvalues -- 3.89913 3.92127 3.94893 3.97691 4.00914 Alpha virt. eigenvalues -- 4.06056 4.10673 4.12074 4.13873 4.15142 Alpha virt. eigenvalues -- 4.19976 4.20961 4.21589 4.22921 4.24099 Alpha virt. eigenvalues -- 4.28505 4.30089 4.48110 4.52291 4.56100 Alpha virt. eigenvalues -- 4.67943 4.70177 4.84257 4.95325 5.13765 Alpha virt. eigenvalues -- 5.32029 5.42520 5.76647 6.90328 7.01001 Alpha virt. eigenvalues -- 7.06634 7.19158 7.35225 23.66889 23.89799 Alpha virt. eigenvalues -- 23.92725 24.00571 24.03872 24.03890 24.12678 Alpha virt. eigenvalues -- 24.14990 24.19763 24.25584 49.99447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.057804 -0.099639 -0.017261 -0.045154 -0.049525 -0.663919 2 C -0.099639 5.383380 0.378044 0.433960 0.430827 0.141930 3 H -0.017261 0.378044 0.567526 -0.027494 -0.026728 0.020292 4 H -0.045154 0.433960 -0.027494 0.569939 -0.038878 -0.021393 5 H -0.049525 0.430827 -0.026728 -0.038878 0.565350 -0.018762 6 C -0.663919 0.141930 0.020292 -0.021393 -0.018762 6.899465 7 C 0.249856 0.129846 -0.005262 -0.011847 -0.010144 0.364763 8 C 0.229035 0.011690 -0.002111 0.011562 0.010162 -0.335998 9 C -0.042727 -0.002645 -0.000156 -0.000179 0.000646 -1.024292 10 C -0.315915 0.018072 0.000593 -0.003337 -0.001850 0.363439 11 C 0.192278 -0.263621 0.002837 0.009734 0.013137 -0.320063 12 H -0.005245 0.001301 -0.000045 0.000033 0.000037 -0.058683 13 H 0.000777 0.000091 0.000000 -0.000001 0.000000 0.029424 14 C 0.094987 -0.011591 -0.000016 0.000283 0.000352 -0.110674 15 C -0.009072 0.001373 -0.000001 -0.000001 -0.000010 0.001923 16 H -0.000058 0.000000 0.000000 0.000000 0.000000 -0.000415 17 H 0.000489 0.000002 0.000000 0.000000 0.000000 0.002039 18 H 0.000566 -0.000020 0.000000 0.000000 0.000000 0.000188 19 O -0.002784 0.000403 0.000000 -0.000003 0.000004 0.002630 20 H 0.000260 -0.000016 0.000000 0.000000 0.000000 -0.002195 21 H 0.000841 -0.000083 0.000000 0.000000 0.000000 0.002198 22 H -0.003397 0.001540 -0.000002 0.000028 0.000022 0.024879 23 H 0.007760 -0.014152 0.000154 -0.000782 -0.000799 -0.123545 24 H 0.432894 -0.033876 -0.006343 0.008599 -0.007458 -0.062291 25 H 0.423629 -0.027098 -0.005256 -0.008280 0.008568 -0.042473 7 8 9 10 11 12 1 C 0.249856 0.229035 -0.042727 -0.315915 0.192278 -0.005245 2 C 0.129846 0.011690 -0.002645 0.018072 -0.263621 0.001301 3 H -0.005262 -0.002111 -0.000156 0.000593 0.002837 -0.000045 4 H -0.011847 0.011562 -0.000179 -0.003337 0.009734 0.000033 5 H -0.010144 0.010162 0.000646 -0.001850 0.013137 0.000037 6 C 0.364763 -0.335998 -1.024292 0.363439 -0.320063 -0.058683 7 C 7.248541 -0.043708 0.198277 0.285363 -1.506372 0.034469 8 C -0.043708 7.846344 0.270554 -2.465138 0.552294 -0.012228 9 C 0.198277 0.270554 8.528198 -1.128399 -0.212110 0.019822 10 C 0.285363 -2.465138 -1.128399 8.726284 0.024332 -0.016815 11 C -1.506372 0.552294 -0.212110 0.024332 6.974218 0.369312 12 H 0.034469 -0.012228 0.019822 -0.016815 0.369312 0.594561 13 H -0.004093 0.018107 -0.088499 0.389536 -0.000239 -0.006837 14 C -0.460667 -0.229085 -1.851921 0.999593 0.078862 -0.003250 15 C 0.051633 -0.190468 0.412876 -0.008595 0.043507 0.000808 16 H 0.000506 0.002456 0.015530 -0.005992 -0.001620 -0.000002 17 H -0.004170 -0.018248 -0.036395 0.028385 0.018968 0.000004 18 H -0.003721 0.048404 -0.003895 -0.059352 0.004171 0.000039 19 O 0.046528 -0.118711 0.021135 0.072917 -0.002057 0.000023 20 H -0.014517 0.010817 0.026747 -0.040352 0.001415 0.000010 21 H -0.012174 0.025149 -0.074436 -0.042010 0.001826 0.000024 22 H -0.024938 0.361932 -0.028758 0.029994 -0.003466 0.000100 23 H 0.405229 0.007796 0.036118 -0.005663 0.013966 -0.000477 24 H 0.008420 0.002543 0.001753 -0.008791 -0.021471 0.002582 25 H 0.006213 0.007683 0.000051 -0.016995 -0.034458 0.002041 13 14 15 16 17 18 1 C 0.000777 0.094987 -0.009072 -0.000058 0.000489 0.000566 2 C 0.000091 -0.011591 0.001373 0.000000 0.000002 -0.000020 3 H 0.000000 -0.000016 -0.000001 0.000000 0.000000 0.000000 4 H -0.000001 0.000283 -0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000352 -0.000010 0.000000 0.000000 0.000000 6 C 0.029424 -0.110674 0.001923 -0.000415 0.002039 0.000188 7 C -0.004093 -0.460667 0.051633 0.000506 -0.004170 -0.003721 8 C 0.018107 -0.229085 -0.190468 0.002456 -0.018248 0.048404 9 C -0.088499 -1.851921 0.412876 0.015530 -0.036395 -0.003895 10 C 0.389536 0.999593 -0.008595 -0.005992 0.028385 -0.059352 11 C -0.000239 0.078862 0.043507 -0.001620 0.018968 0.004171 12 H -0.006837 -0.003250 0.000808 -0.000002 0.000004 0.000039 13 H 0.590972 -0.005675 -0.011550 0.000192 -0.001482 -0.000275 14 C -0.005675 7.568974 -0.432136 -0.044702 -0.053720 -0.005240 15 C -0.011550 -0.432136 5.456823 0.414356 0.435697 0.390772 16 H 0.000192 -0.044702 0.414356 0.543739 -0.025380 -0.026761 17 H -0.001482 -0.053720 0.435697 -0.025380 0.558121 -0.036419 18 H -0.000275 -0.005240 0.390772 -0.026761 -0.036419 0.569410 19 O 0.000022 0.133813 -0.070597 -0.000395 0.009308 -0.009526 20 H 0.000159 0.073504 -0.017691 -0.000703 -0.000922 0.003942 21 H 0.000000 0.491699 -0.057942 -0.007753 -0.004803 0.008411 22 H -0.000451 -0.025054 0.002081 -0.000035 0.000018 0.000051 23 H 0.000123 0.002161 -0.000021 0.000000 0.000000 0.000000 24 H -0.000031 0.000155 0.000002 0.000000 0.000000 0.000000 25 H -0.000007 0.000433 -0.000032 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.002784 0.000260 0.000841 -0.003397 0.007760 0.432894 2 C 0.000403 -0.000016 -0.000083 0.001540 -0.014152 -0.033876 3 H 0.000000 0.000000 0.000000 -0.000002 0.000154 -0.006343 4 H -0.000003 0.000000 0.000000 0.000028 -0.000782 0.008599 5 H 0.000004 0.000000 0.000000 0.000022 -0.000799 -0.007458 6 C 0.002630 -0.002195 0.002198 0.024879 -0.123545 -0.062291 7 C 0.046528 -0.014517 -0.012174 -0.024938 0.405229 0.008420 8 C -0.118711 0.010817 0.025149 0.361932 0.007796 0.002543 9 C 0.021135 0.026747 -0.074436 -0.028758 0.036118 0.001753 10 C 0.072917 -0.040352 -0.042010 0.029994 -0.005663 -0.008791 11 C -0.002057 0.001415 0.001826 -0.003466 0.013966 -0.021471 12 H 0.000023 0.000010 0.000024 0.000100 -0.000477 0.002582 13 H 0.000022 0.000159 0.000000 -0.000451 0.000123 -0.000031 14 C 0.133813 0.073504 0.491699 -0.025054 0.002161 0.000155 15 C -0.070597 -0.017691 -0.057942 0.002081 -0.000021 0.000002 16 H -0.000395 -0.000703 -0.007753 -0.000035 0.000000 0.000000 17 H 0.009308 -0.000922 -0.004803 0.000018 0.000000 0.000000 18 H -0.009526 0.003942 0.008411 0.000051 0.000000 0.000000 19 O 8.128197 0.233035 -0.075694 0.003226 0.000136 -0.000007 20 H 0.233035 0.479677 0.010172 0.000065 0.000007 0.000001 21 H -0.075694 0.010172 0.630912 0.002854 -0.000026 0.000001 22 H 0.003226 0.000065 0.002854 0.567097 -0.006558 0.000024 23 H 0.000136 0.000007 -0.000026 -0.006558 0.589863 -0.000183 24 H -0.000007 0.000001 0.000001 0.000024 -0.000183 0.606938 25 H 0.000004 0.000000 -0.000002 0.000018 -0.000061 -0.048639 25 1 C 0.423629 2 C -0.027098 3 H -0.005256 4 H -0.008280 5 H 0.008568 6 C -0.042473 7 C 0.006213 8 C 0.007683 9 C 0.000051 10 C -0.016995 11 C -0.034458 12 H 0.002041 13 H -0.000007 14 C 0.000433 15 C -0.000032 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 0.000004 20 H 0.000000 21 H -0.000002 22 H 0.000018 23 H -0.000061 24 H -0.048639 25 H 0.605458 Mulliken charges: 1 1 C -0.436480 2 C -0.479717 3 H 0.121229 4 H 0.123208 5 H 0.125050 6 C 0.931532 7 C -0.928030 8 C -0.000833 9 C 0.962707 10 C -0.819303 11 C 0.064619 12 H 0.078418 13 H 0.089737 14 C -0.211085 15 C -0.413733 16 H 0.137037 17 H 0.128506 18 H 0.119256 19 O -0.371609 20 H 0.236587 21 H 0.100836 22 H 0.098732 23 H 0.088955 24 H 0.125178 25 H 0.129202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182100 2 C -0.110230 6 C 0.931532 7 C -0.839075 8 C 0.097899 9 C 0.962707 10 C -0.729566 11 C 0.143038 14 C -0.110249 15 C -0.028933 19 O -0.135022 Electronic spatial extent (au): = 2422.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4004 Y= 1.4271 Z= 0.1960 Tot= 2.0090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8987 YY= -68.1098 ZZ= -67.5936 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0313 YY= -0.2424 ZZ= 0.2738 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6933 YYY= 1.6208 ZZZ= 9.0803 XYY= -7.0488 XXY= 18.6765 XXZ= -2.8686 XZZ= 12.2875 YZZ= -4.9980 YYZ= -0.6592 XYZ= 1.4571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2711.3666 YYYY= -495.1071 ZZZZ= -135.4064 XXXY= 29.8019 XXXZ= -17.5127 YYYX= 1.6979 YYYZ= 5.8114 ZZZX= 21.0143 ZZZY= -10.3730 XXYY= -562.8212 XXZZ= -450.6564 YYZZ= -107.1548 XXYZ= 9.0896 YYXZ= -2.8212 ZZXY= -12.4007 N-N= 5.887864336729D+02 E-N=-2.258346248052D+03 KE= 4.628140584188D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C10H14O1\CESCHWARZ\30-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C10H14O\\0,1\C\ C,1,1.5279485\H,2,1.09188226,1,110.1856313\H,2,1.092517959,1,111.80272 88,3,119.4613918,0\H,2,1.092627504,1,111.6681199,3,-119.5682168,0\C,1, 1.517594373,2,116.5063414,3,179.0677332,0\C,6,1.396219457,1,123.201560 8,2,4.33849596,0\C,7,1.389955094,6,121.0882871,1,179.5009127,0\C,8,1.3 96041433,7,121.3460621,6,0.09381758,0\C,9,1.395530553,8,117.6825245,7, -0.12610852,0\C,10,1.390304737,9,120.8806194,8,0.14478935,0\H,11,1.085 581242,10,119.1317162,9,179.9377518,0\H,10,1.082658631,9,120.3232571,8 ,-179.6808577,0\C,9,1.521701713,8,118.7491891,7,179.5439204,0\C,14,1.5 24487983,9,115.547893,8,177.0276016,0\H,15,1.090379668,14,109.0151573, 9,179.8929972,0\H,15,1.092613878,14,111.462568,9,-60.46849466,0\H,15,1 .09353129,14,111.5644353,9,60.71579016,0\O,14,1.439529179,15,110.54916 64,16,53.21603464,0\H,19,0.96497268,14,108.0969969,15,76.31361666,0\H, 14,1.09403802,15,108.130778,16,-59.0737847,0\H,8,1.084213464,7,119.565 5266,6,179.5226505,0\H,7,1.082665412,6,120.1024102,11,-179.9629847,0\H ,1,1.095463648,2,109.0303421,3,56.3179956,0\H,1,1.095954896,2,108.9451 62,3,-58.16239966,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-464.863938 4\RMSD=6.355e-09\Dipole=0.7795053,0.0222311,-0.1289386\Quadrupole=-3.0 713735,-0.1398882,3.2112617,-1.444374,0.9952098,0.4829685\PG=C01 [X(C1 0H14O1)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 29 minutes 30.9 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 30 13:51:19 2019.