Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379043/Gau-5848.inp" -scrdir="/scratch/webmo-13362/379043/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5849. 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 17-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB %CHK=output.chk --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; -------------------------------- C17H18O2 R,S hydrobenzoin acetal -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 4 B5 5 A4 1 D3 0 H 6 B6 4 A5 5 D4 0 H 6 B7 4 A6 5 D5 0 H 6 B8 4 A7 5 D6 0 C 4 B9 5 A8 1 D7 0 H 10 B10 4 A9 5 D8 0 H 10 B11 4 A10 5 D9 0 H 10 B12 4 A11 5 D10 0 C 2 B13 1 A12 5 D11 0 C 14 B14 2 A13 1 D12 0 C 15 B15 14 A14 2 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 2 D21 0 H 2 B24 1 A23 5 D22 0 H 1 B25 2 A24 3 D23 0 C 1 B26 2 A25 3 D24 0 C 27 B27 1 A26 2 D25 0 C 28 B28 27 A27 1 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 H 32 B32 31 A31 30 D30 0 H 31 B33 30 A32 29 D31 0 H 30 B34 29 A33 28 D32 0 H 29 B35 28 A34 27 D33 0 H 28 B36 27 A35 1 D34 0 Variables: B1 1.58182 B2 1.42273 B3 1.42061 B4 1.42682 B5 1.52212 B6 1.0943 B7 1.09391 B8 1.09303 B9 1.53348 B10 1.09429 B11 1.09434 B12 1.09471 B13 1.50837 B14 1.39971 B15 1.39411 B16 1.39682 B17 1.39526 B18 1.39564 B19 1.08841 B20 1.08687 B21 1.08682 B22 1.0869 B23 1.08443 B24 1.10059 B25 1.09867 B26 1.51641 B27 1.40065 B28 1.39411 B29 1.39639 B30 1.39539 B31 1.3959 B32 1.08429 B33 1.08714 B34 1.08685 B35 1.08689 B36 1.08787 A1 102.68537 A2 107.12578 A3 103.1327 A4 109.27631 A5 110.28471 A6 110.07709 A7 109.86642 A8 109.68458 A9 111.08317 A10 109.96082 A11 110.39173 A12 117.99481 A13 121.41516 A14 120.29836 A15 120.3551 A16 119.65406 A17 119.93104 A18 119.72289 A19 120.23223 A20 120.17944 A21 119.64553 A22 119.18033 A23 107.10289 A24 107.98623 A25 116.91445 A26 119.43668 A27 120.77451 A28 120.03775 A29 119.54719 A30 120.2997 A31 120.35485 A32 120.03646 A33 120.18911 A34 119.79664 A35 119.59481 D1 -33.01989 D2 20.21086 D3 -136.00868 D4 179.9849 D5 -60.01844 D6 60.12815 D7 100.4256 D8 -58.53349 D9 60.90439 D10 -178.95765 D11 142.2706 D12 -84.65366 D13 178.95449 D14 -0.2811 D15 0.47819 D16 0.02722 D17 178.88803 D18 179.30378 D19 -179.96826 D20 179.73462 D21 -1.81466 D22 -95.35869 D23 135.65274 D24 -102.04193 D25 -86.76113 D26 178.8873 D27 0.60788 D28 0.15288 D29 -0.40846 D30 178.36477 D31 179.23639 D32 179.61441 D33 -179.87599 D34 -0.92739 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 1.581822 3 8 0 1.388000 0.000000 1.894249 4 6 0 2.046092 -0.739808 0.875560 5 8 0 1.303949 -0.480040 -0.324184 6 6 0 3.459029 -0.195461 0.720189 7 1 0 4.040473 -0.384845 1.627680 8 1 0 3.957459 -0.680219 -0.124328 9 1 0 3.424412 0.882685 0.543814 10 6 0 2.030402 -2.243216 1.177338 11 1 0 1.006087 -2.611475 1.289754 12 1 0 2.498631 -2.794062 0.355810 13 1 0 2.578439 -2.452476 2.101595 14 6 0 -0.706965 1.128759 2.289839 15 6 0 -0.068689 2.350307 2.534020 16 6 0 -0.751289 3.385539 3.171116 17 6 0 -2.080182 3.216413 3.566778 18 6 0 -2.721384 1.999982 3.330313 19 6 0 -2.033579 0.960854 2.701871 20 1 0 -2.531271 0.007323 2.535406 21 1 0 -3.751632 1.854294 3.644385 22 1 0 -2.609761 4.025547 4.062778 23 1 0 -0.244012 4.328197 3.359304 24 1 0 0.965501 2.475948 2.232948 25 1 0 -0.454015 -0.948897 1.905493 26 1 0 -0.747285 -0.730449 -0.339258 27 6 0 -0.282097 1.322403 -0.686417 28 6 0 -1.607740 1.699128 -0.936559 29 6 0 -1.899950 2.918943 -1.545001 30 6 0 -0.865215 3.776391 -1.924503 31 6 0 0.458847 3.401583 -1.693194 32 6 0 0.748520 2.182007 -1.078983 33 1 0 1.777504 1.877947 -0.922702 34 1 0 1.271007 4.057451 -1.996675 35 1 0 -1.089981 4.725150 -2.404689 36 1 0 -2.934510 3.196210 -1.729798 37 1 0 -2.418754 1.033158 -0.649857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581822 0.000000 3 O 2.348345 1.422728 0.000000 4 C 2.345296 2.287491 1.420609 0.000000 5 O 1.426820 2.358724 2.271331 1.434448 0.000000 6 C 3.538609 3.570084 2.388678 1.522119 2.411653 7 H 4.372971 4.059019 2.693470 2.160843 3.362648 8 H 4.017417 4.362927 3.337585 2.157928 2.668545 9 H 3.577913 3.685538 2.598034 2.154601 2.665859 10 C 3.246640 3.052566 2.441037 1.533477 2.427157 11 H 3.081473 2.813773 2.707596 2.180895 2.690080 12 H 3.765175 3.943735 3.377437 2.166770 2.691534 13 H 4.132758 3.596269 2.734004 2.172507 3.376275 14 C 2.649011 1.508372 2.412357 3.615391 3.669485 15 C 3.456865 2.536797 2.838166 4.095314 4.250214 16 C 4.699180 3.814730 4.203430 5.487569 5.602127 17 C 5.233964 4.314223 5.017066 6.318265 6.344737 18 C 4.743083 3.803035 4.790537 6.021718 5.975714 19 C 3.515507 2.512607 3.644543 4.782403 4.729934 20 H 3.582690 2.704942 3.971375 4.926007 4.808709 21 H 5.549296 4.665546 5.737351 6.928879 6.837949 22 H 6.286656 5.401021 6.073684 7.385387 7.406948 23 H 5.484319 4.685325 4.852127 6.090832 6.251672 24 H 3.471105 2.736143 2.534471 3.653939 3.923180 25 H 2.176565 1.100589 2.072088 2.712013 2.877798 26 H 1.098675 2.186901 3.175145 3.046116 2.066516 27 C 1.516409 2.640689 3.346313 3.480366 2.428076 28 C 2.519724 3.437166 4.458135 4.752123 3.688050 29 C 3.810127 4.680498 5.582050 5.900578 4.827883 30 C 4.325903 5.225327 5.824171 6.059052 5.038204 31 C 3.827299 4.744158 5.030292 5.125326 4.201832 32 C 2.546692 3.521551 3.743020 3.747123 2.822184 33 H 2.745466 3.599840 3.407875 3.187245 2.478424 34 H 4.697348 5.557338 5.622800 5.644837 4.836025 35 H 5.412728 6.277529 6.851883 7.103573 6.095359 36 H 4.671114 5.458382 6.483330 6.861962 5.784038 37 H 2.709262 3.449374 4.693748 5.040352 4.031668 6 7 8 9 10 6 C 0.000000 7 H 1.094296 0.000000 8 H 1.093907 1.778671 0.000000 9 H 1.093026 1.777901 1.781355 0.000000 10 C 2.538358 2.774300 2.801936 3.480787 0.000000 11 H 3.489764 3.778833 3.799997 4.314380 1.094291 12 H 2.794256 3.130377 2.612862 3.796168 1.094339 13 H 2.788878 2.576283 3.161855 3.776990 1.094708 14 C 4.644660 5.026691 5.554949 4.491929 4.483420 15 C 4.713354 5.018737 5.697435 4.279787 5.229457 16 C 6.046270 6.289593 7.040075 5.532041 6.587552 17 C 7.101184 7.361493 8.078435 6.699638 7.239743 18 C 7.059052 7.369469 7.982792 6.839863 6.724544 19 C 5.952551 6.313391 6.824446 5.869666 5.395017 20 H 6.262573 6.645719 7.046313 6.340572 5.264801 21 H 8.046493 8.354505 8.947460 7.877383 7.503854 22 H 8.112954 8.343074 9.099697 7.659760 8.315905 23 H 6.414118 6.600614 7.407583 5.766790 7.288169 24 H 3.955066 4.243341 4.946712 3.381997 4.951650 25 H 4.157466 4.538255 4.863483 4.500117 2.894443 26 H 4.370551 5.187573 4.709919 4.559064 3.507716 27 C 4.275333 5.191758 4.722317 3.930016 4.640568 28 C 5.657422 6.543744 6.106755 5.308543 5.765996 29 C 6.599186 7.501303 7.020080 6.071106 7.036098 30 C 6.439649 7.348446 6.808832 5.732976 7.364895 31 C 5.269178 6.180072 5.600245 4.488165 6.524837 32 C 4.029421 4.975109 4.404656 3.388525 5.129991 33 H 3.134587 4.092152 3.454537 2.419405 4.632290 34 H 5.500550 6.367094 5.759186 4.601127 7.095734 35 H 7.393968 8.288161 7.739168 6.621023 8.433613 36 H 7.640890 8.529185 8.068672 7.138458 7.917647 37 H 6.159128 6.994249 6.623287 5.965742 5.819644 11 12 13 14 15 11 H 0.000000 12 H 1.770106 0.000000 13 H 1.776699 1.780679 0.000000 14 C 4.233683 5.422623 4.863595 0.000000 15 C 5.227104 6.148191 5.501000 1.399714 0.000000 16 C 6.526260 7.528307 6.805394 2.423153 1.394110 17 C 6.976688 8.209851 7.482367 2.806171 2.421329 18 C 6.270842 7.686292 7.030096 2.428888 2.791702 19 C 4.898487 6.335955 5.769043 1.399238 2.412373 20 H 4.574129 6.156160 5.687525 2.155462 3.399101 21 H 6.937094 8.455042 7.810139 3.410454 3.878532 22 H 8.050720 9.292166 8.528097 3.892984 3.405963 23 H 7.348798 8.201807 7.451549 3.405067 2.150321 24 H 5.174277 5.800616 5.187310 2.148324 1.084425 25 H 2.296780 3.811072 3.390426 2.127994 3.380572 26 H 3.044052 3.908655 4.470300 3.220315 4.266998 27 C 4.586945 5.075822 5.495943 3.012658 3.387232 28 C 5.510886 6.222641 6.632518 3.397994 3.851964 29 C 6.860496 7.456475 7.887064 4.397041 4.507247 30 C 7.391755 7.725680 8.177224 4.979525 4.748325 31 C 6.734562 6.837043 7.291303 4.731743 4.387802 32 C 5.353011 5.466515 5.911270 3.817948 3.708091 33 H 5.064085 4.897172 5.342325 4.129683 3.947211 34 H 7.439447 7.347413 7.802842 5.555520 5.023576 35 H 8.477528 8.777075 9.234837 5.926155 5.574384 36 H 7.640367 8.351774 8.773815 5.039225 5.206594 37 H 5.364231 6.311866 6.685213 3.403113 4.170703 16 17 18 19 20 16 C 0.000000 17 C 1.396820 0.000000 18 C 2.413790 1.395264 0.000000 19 C 2.782724 2.416150 1.395636 0.000000 20 H 3.871021 3.400804 2.153766 1.088407 0.000000 21 H 3.401581 2.157577 1.086866 2.153665 2.475968 22 H 2.158376 1.086816 2.156822 3.402410 4.299436 23 H 1.086899 2.156532 3.399823 3.869595 4.957854 24 H 2.157518 3.406402 3.876064 3.392621 4.291038 25 H 4.525208 4.770125 3.983335 2.603149 2.371948 26 H 5.409630 5.710644 4.981774 3.709922 3.462746 27 C 4.399686 4.990997 4.747984 3.831306 4.143472 28 C 4.522221 4.775500 4.420058 3.736919 3.971103 29 C 4.876361 5.123598 5.028710 4.678450 5.052308 30 C 5.111857 5.651893 5.849280 5.540366 6.072265 31 C 5.012604 5.843651 6.108516 5.611233 6.192161 32 C 4.664897 5.536664 5.613845 4.850376 5.343228 33 H 5.042517 6.068662 6.192174 5.338814 5.832948 34 H 5.589921 6.549032 6.967723 6.525759 7.169422 35 H 5.744465 6.238205 6.555780 6.413833 6.981385 36 H 5.368543 5.365072 5.203951 5.044619 5.340746 37 H 4.786854 4.760384 4.107078 3.374563 3.348268 21 22 23 24 25 21 H 0.000000 22 H 2.488627 0.000000 23 H 4.301728 2.486612 0.000000 24 H 4.962858 4.304885 2.482423 0.000000 25 H 4.664322 5.834913 5.477717 3.721803 0.000000 26 H 5.619289 6.742866 6.286695 4.453186 2.274342 27 C 5.574624 5.939685 5.040249 3.377849 3.450559 28 C 5.060177 5.604430 5.217872 4.155815 4.052206 29 C 5.611767 5.759825 5.364731 4.762348 5.381154 30 C 6.560364 6.241238 5.348738 4.725153 6.096416 31 C 6.972229 6.552625 5.184627 4.065476 5.719313 32 C 6.532149 6.412051 5.028880 3.332022 4.489515 33 H 7.171484 6.979634 5.331587 3.312866 4.579237 34 H 7.867805 7.195717 5.572709 4.525947 6.577699 35 H 7.205379 6.680367 5.839251 5.549017 7.153805 36 H 5.599131 5.860648 5.866782 5.606444 6.045668 37 H 4.570705 5.585679 5.626736 4.673906 3.783986 26 27 28 29 30 26 H 0.000000 27 C 2.133335 0.000000 28 C 2.645751 1.400651 0.000000 29 C 4.012545 2.429723 1.394108 0.000000 30 C 4.778966 2.809793 2.417105 1.396394 0.000000 31 C 4.512381 2.426023 2.782379 2.412224 1.395394 32 C 3.356639 1.398284 2.409443 2.788304 2.420971 33 H 3.676778 2.146256 3.389992 3.872286 3.404652 34 H 5.453854 3.407256 3.869460 3.399291 2.155840 35 H 5.843544 3.896642 3.402982 2.158123 1.086850 36 H 4.704913 3.411025 2.151929 1.086895 2.157893 37 H 2.449610 2.156456 1.087868 2.150959 3.400519 31 32 33 34 35 31 C 0.000000 32 C 1.395898 0.000000 33 H 2.157309 1.084290 0.000000 34 H 1.087137 2.152311 2.481974 0.000000 35 H 2.157990 3.406634 4.304105 2.487280 0.000000 36 H 3.399762 3.875161 4.959061 4.301085 2.489060 37 H 3.870216 3.396414 4.289136 4.957278 4.298357 36 37 36 H 0.000000 37 H 2.472058 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.936187 0.439304 -1.042865 2 6 0 0.761302 -1.062218 -0.577024 3 8 0 1.707552 -1.173771 0.479537 4 6 0 2.802252 -0.329866 0.151535 5 8 0 2.228928 0.784064 -0.547106 6 6 0 3.437398 0.161055 1.444760 7 1 0 3.880289 -0.676825 1.991833 8 1 0 4.221767 0.891018 1.224415 9 1 0 2.678920 0.631056 2.076041 10 6 0 3.808533 -1.046779 -0.756753 11 1 0 3.329677 -1.394952 -1.677049 12 1 0 4.615208 -0.361494 -1.034670 13 1 0 4.239855 -1.910690 -0.240996 14 6 0 -0.605423 -1.506913 -0.119319 15 6 0 -1.035139 -1.305566 1.197496 16 6 0 -2.311441 -1.706342 1.589891 17 6 0 -3.176008 -2.307242 0.671986 18 6 0 -2.752788 -2.514845 -0.641234 19 6 0 -1.471043 -2.122701 -1.030019 20 1 0 -1.137896 -2.302714 -2.050430 21 1 0 -3.413687 -2.991811 -1.360257 22 1 0 -4.170562 -2.618108 0.980843 23 1 0 -2.632617 -1.548769 2.616227 24 1 0 -0.358882 -0.846127 1.909936 25 1 0 1.067884 -1.700343 -1.419699 26 1 0 0.956158 0.453605 -2.141265 27 6 0 -0.111487 1.430063 -0.573533 28 6 0 -1.283854 1.598144 -1.321281 29 6 0 -2.275596 2.484308 -0.903313 30 6 0 -2.101742 3.226781 0.266484 31 6 0 -0.929751 3.076912 1.008845 32 6 0 0.059394 2.185002 0.590969 33 1 0 0.981726 2.087178 1.152590 34 1 0 -0.780694 3.660119 1.914118 35 1 0 -2.870566 3.922958 0.591275 36 1 0 -3.179990 2.600823 -1.494782 37 1 0 -1.423185 1.028139 -2.237326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4716934 0.3603423 0.2511946 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1437.3143847338 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.093081602 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 321 NBasis= 321 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 321 NOA= 68 NOB= 68 NVA= 253 NVB= 253 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= 37 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= 5.73D-13 3.33D-08 XBig12= 3.46D+01 1.39D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.73D-13 3.33D-08 XBig12= 8.94D-02 9.16D-02. 3 vectors produced by pass 2 Test12= 5.73D-13 3.33D-08 XBig12= 2.47D-04 3.72D-03. 3 vectors produced by pass 3 Test12= 5.73D-13 3.33D-08 XBig12= 4.52D-07 1.18D-04. 3 vectors produced by pass 4 Test12= 5.73D-13 3.33D-08 XBig12= 1.37D-09 7.82D-06. 3 vectors produced by pass 5 Test12= 5.73D-13 3.33D-08 XBig12= 2.48D-12 2.27D-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 = 106.6697 Anisotropy = 52.8881 XX= 134.6790 YX= 10.1626 ZX= 16.9647 XY= 7.0515 YY= 96.8775 ZY= -0.2196 XZ= 16.8952 YZ= 4.0878 ZZ= 88.4527 Eigenvalues: 82.8602 95.2206 141.9285 2 C Isotropic = 106.3298 Anisotropy = 53.9680 XX= 118.2119 YX= 1.2378 ZX= 30.1369 XY= 6.3227 YY= 98.0835 ZY= -8.7130 XZ= 31.4536 YZ= -7.6638 ZZ= 102.6939 Eigenvalues: 75.3004 101.3805 142.3085 3 O Isotropic = 217.5107 Anisotropy = 93.5433 XX= 250.8351 YX= 39.1143 ZX= 1.4246 XY= 18.8384 YY= 220.5050 ZY= -62.4262 XZ= 11.3870 YZ= -59.2082 ZZ= 181.1920 Eigenvalues: 132.6465 240.0128 279.8729 4 C Isotropic = 81.7586 Anisotropy = 40.1411 XX= 79.9666 YX= 8.8108 ZX= 6.3521 XY= 6.2714 YY= 98.9082 ZY= -18.1105 XZ= -1.0454 YZ= -19.0144 ZZ= 66.4010 Eigenvalues: 56.6327 80.1238 108.5193 5 O Isotropic = 220.6606 Anisotropy = 97.3358 XX= 238.5699 YX= 3.8777 ZX= 33.5156 XY= 12.4070 YY= 264.2923 ZY= -50.2735 XZ= 14.9228 YZ= -53.2331 ZZ= 159.1195 Eigenvalues: 131.8320 244.5986 285.5511 6 C Isotropic = 162.4239 Anisotropy = 39.1004 XX= 158.2960 YX= 2.7056 ZX= 12.4210 XY= 0.2139 YY= 150.6230 ZY= 14.5436 XZ= 9.1465 YZ= 15.2439 ZZ= 178.3526 Eigenvalues: 143.4201 155.3607 188.4908 7 H Isotropic = 30.5932 Anisotropy = 8.1353 XX= 30.1383 YX= -2.2992 ZX= 3.3615 XY= -2.1179 YY= 29.2232 ZY= -1.1519 XZ= 3.6934 YZ= -2.1432 ZZ= 32.4181 Eigenvalues: 27.0561 28.7067 36.0167 8 H Isotropic = 30.5181 Anisotropy = 7.9208 XX= 32.8019 YX= 3.5935 ZX= 0.9229 XY= 3.5720 YY= 29.8038 ZY= 1.1350 XZ= 1.8508 YZ= 2.0685 ZZ= 28.9487 Eigenvalues: 27.1663 28.5894 35.7987 9 H Isotropic = 30.4782 Anisotropy = 7.0788 XX= 30.1625 YX= -1.1843 ZX= 0.2759 XY= -2.3805 YY= 28.2357 ZY= 3.2800 XZ= -1.0677 YZ= 3.7837 ZZ= 33.0364 Eigenvalues: 25.8958 30.3414 35.1974 10 C Isotropic = 166.4629 Anisotropy = 35.5282 XX= 164.0495 YX= -15.0026 ZX= -15.3078 XY= -13.0700 YY= 171.8537 ZY= 4.3461 XZ= -15.6511 YZ= 6.4161 ZZ= 163.4854 Eigenvalues: 146.4525 162.7878 190.1484 11 H Isotropic = 30.3855 Anisotropy = 7.3741 XX= 31.1843 YX= -1.4413 ZX= -1.7625 XY= -0.9020 YY= 27.2559 ZY= 4.5208 XZ= 0.3844 YZ= 3.8161 ZZ= 32.7162 Eigenvalues: 24.9225 30.9324 35.3015 12 H Isotropic = 30.8875 Anisotropy = 7.9135 XX= 34.2471 YX= 2.0647 ZX= -2.7087 XY= 1.2519 YY= 28.7523 ZY= 0.4504 XZ= -3.5932 YZ= -0.6100 ZZ= 29.6633 Eigenvalues: 27.5549 28.9446 36.1632 13 H Isotropic = 31.0322 Anisotropy = 8.8699 XX= 31.5376 YX= -4.6950 ZX= 0.8712 XY= -4.6875 YY= 32.7885 ZY= -1.2106 XZ= 0.1263 YZ= 0.3898 ZZ= 28.7706 Eigenvalues: 27.4219 28.7293 36.9455 14 C Isotropic = 59.3450 Anisotropy = 173.5652 XX= -2.9107 YX= -63.8049 ZX= 28.9290 XY= -58.8438 YY= 142.3530 ZY= -29.5467 XZ= 30.8510 YZ= -27.8510 ZZ= 38.5928 Eigenvalues: -30.6731 33.6530 175.0552 15 C Isotropic = 67.9782 Anisotropy = 176.2429 XX= 40.9145 YX= -57.8143 ZX= -18.1433 XY= -70.8123 YY= 144.6454 ZY= -52.9097 XZ= -17.9718 YZ= -52.9048 ZZ= 18.3746 Eigenvalues: -28.7565 47.2175 185.4734 16 C Isotropic = 68.3054 Anisotropy = 167.7281 XX= 63.2878 YX= -34.9625 ZX= 35.2262 XY= -37.1012 YY= 153.6782 ZY= -43.2077 XZ= 33.7170 YZ= -41.1865 ZZ= -12.0498 Eigenvalues: -29.7340 54.5261 180.1241 17 C Isotropic = 69.1852 Anisotropy = 165.9287 XX= 1.0367 YX= -61.1905 ZX= 31.8812 XY= -57.7786 YY= 150.8658 ZY= -21.7886 XZ= 30.0943 YZ= -23.5062 ZZ= 55.6530 Eigenvalues: -25.9193 53.6706 179.8043 18 C Isotropic = 69.3586 Anisotropy = 164.0861 XX= 40.3030 YX= -60.7380 ZX= -22.2446 XY= -61.8104 YY= 139.0913 ZY= -52.4983 XZ= -21.8500 YZ= -52.7536 ZZ= 28.6815 Eigenvalues: -26.7626 56.0891 178.7493 19 C Isotropic = 68.9669 Anisotropy = 152.8599 XX= 72.7790 YX= -27.1586 ZX= 33.9933 XY= -40.3266 YY= 141.8411 ZY= -44.4488 XZ= 40.5868 YZ= -36.9500 ZZ= -7.7192 Eigenvalues: -26.7056 62.7328 170.8735 20 H Isotropic = 25.2384 Anisotropy = 8.0236 XX= 27.6447 YX= 3.5163 ZX= 1.3743 XY= 3.3114 YY= 24.5515 ZY= 2.8432 XZ= 1.2172 YZ= 1.4952 ZZ= 23.5189 Eigenvalues: 21.4735 23.6542 30.5875 21 H Isotropic = 25.1280 Anisotropy = 4.4170 XX= 26.6914 YX= 2.1022 ZX= -1.4426 XY= 1.9753 YY= 23.0791 ZY= 1.1291 XZ= -1.4954 YZ= 0.5392 ZZ= 25.6134 Eigenvalues: 21.6692 25.6420 28.0727 22 H Isotropic = 25.2503 Anisotropy = 3.3696 XX= 25.3170 YX= 1.9587 ZX= -0.1000 XY= 2.2250 YY= 23.4499 ZY= 1.4110 XZ= -0.4236 YZ= 1.0728 ZZ= 26.9840 Eigenvalues: 21.8189 26.4353 27.4967 23 H Isotropic = 25.3361 Anisotropy = 5.5594 XX= 27.2755 YX= 3.0817 ZX= -0.6373 XY= 2.9491 YY= 23.4956 ZY= -0.2157 XZ= -0.6130 YZ= -0.0463 ZZ= 25.2372 Eigenvalues: 21.8163 25.1496 29.0424 24 H Isotropic = 25.1984 Anisotropy = 9.2086 XX= 26.4319 YX= 2.3914 ZX= -4.7304 XY= 0.5042 YY= 22.4503 ZY= -2.0114 XZ= -3.5300 YZ= -1.7811 ZZ= 26.7130 Eigenvalues: 21.7191 22.5386 31.3375 25 H Isotropic = 26.7144 Anisotropy = 8.1128 XX= 27.4721 YX= 1.8618 ZX= 1.9302 XY= 0.6750 YY= 25.3996 ZY= 4.8742 XZ= 1.6893 YZ= 4.4245 ZZ= 27.2714 Eigenvalues: 21.5878 26.4324 32.1229 26 H Isotropic = 26.9653 Anisotropy = 6.8635 XX= 27.4482 YX= -2.2411 ZX= 2.4440 XY= -0.1824 YY= 22.7537 ZY= -0.6228 XZ= 1.1376 YZ= 0.2222 ZZ= 30.6942 Eigenvalues: 22.4525 26.9025 31.5410 27 C Isotropic = 56.5088 Anisotropy = 174.8528 XX= 27.7216 YX= 74.9480 ZX= -19.4917 XY= 73.5845 YY= 84.1518 ZY= -62.1151 XZ= -19.9485 YZ= -69.3655 ZZ= 57.6530 Eigenvalues: -30.6207 27.0698 173.0773 28 C Isotropic = 69.1514 Anisotropy = 160.1691 XX= 82.1364 YX= 25.0103 ZX= -36.8491 XY= 42.9715 YY= 97.4064 ZY= -78.7695 XZ= -41.2768 YZ= -79.7089 ZZ= 27.9115 Eigenvalues: -25.9827 57.5061 175.9309 29 C Isotropic = 69.3799 Anisotropy = 165.2976 XX= 20.7117 YX= 45.3029 ZX= -66.2263 XY= 47.2564 YY= 122.0389 ZY= -42.7460 XZ= -65.2658 YZ= -42.7576 ZZ= 65.3891 Eigenvalues: -27.7080 56.2694 179.5783 30 C Isotropic = 69.8715 Anisotropy = 164.6574 XX= 36.3759 YX= 76.4263 ZX= -10.5219 XY= 72.5295 YY= 91.2388 ZY= -63.2324 XZ= -9.1863 YZ= -65.3444 ZZ= 81.9997 Eigenvalues: -25.0457 55.0171 179.6431 31 C Isotropic = 68.7712 Anisotropy = 164.9769 XX= 77.6486 YX= 32.0745 ZX= -35.9341 XY= 33.8649 YY= 97.5943 ZY= -84.4539 XZ= -38.6762 YZ= -85.4272 ZZ= 31.0706 Eigenvalues: -28.4889 56.0467 178.7558 32 C Isotropic = 69.5720 Anisotropy = 171.3374 XX= 22.6928 YX= 39.8494 ZX= -65.6407 XY= 49.7891 YY= 116.8514 ZY= -52.9254 XZ= -71.3442 YZ= -45.4658 ZZ= 69.1718 Eigenvalues: -26.9266 51.8456 183.7969 33 H Isotropic = 24.7576 Anisotropy = 10.2722 XX= 24.2208 YX= -3.9523 ZX= -1.2484 XY= -2.4891 YY= 26.6387 ZY= 5.2648 XZ= -1.3796 YZ= 4.2384 ZZ= 23.4131 Eigenvalues: 19.8098 22.8572 31.6057 34 H Isotropic = 25.0528 Anisotropy = 5.2713 XX= 26.5739 YX= -2.8343 ZX= 0.8563 XY= -2.3809 YY= 25.0313 ZY= 2.1256 XZ= 0.7745 YZ= 1.5334 ZZ= 23.5534 Eigenvalues: 21.3386 25.2529 28.5670 35 H Isotropic = 25.3021 Anisotropy = 3.2942 XX= 25.4452 YX= -1.3663 ZX= 1.8614 XY= -1.4278 YY= 24.9868 ZY= 2.1356 XZ= 2.0262 YZ= 1.5801 ZZ= 25.4745 Eigenvalues: 21.8294 26.5788 27.4983 36 H Isotropic = 25.4428 Anisotropy = 4.9240 XX= 25.1322 YX= -2.8440 ZX= 0.4836 XY= -2.6067 YY= 26.1103 ZY= 1.7110 XZ= 0.5351 YZ= 1.8583 ZZ= 25.0859 Eigenvalues: 22.0338 25.5691 28.7255 37 H Isotropic = 25.8375 Anisotropy = 7.8938 XX= 27.0028 YX= -3.5995 ZX= 2.4925 XY= -2.9362 YY= 26.0205 ZY= -2.6610 XZ= 1.9999 YZ= -1.0510 ZZ= 24.4892 Eigenvalues: 23.1523 23.2602 31.1000 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15609 -19.14982 -10.28959 -10.24661 -10.24446 Alpha occ. eigenvalues -- -10.19383 -10.18892 -10.18886 -10.18805 -10.18694 Alpha occ. eigenvalues -- -10.18605 -10.18485 -10.18409 -10.18396 -10.18346 Alpha occ. eigenvalues -- -10.18320 -10.18048 -10.17763 -10.17730 -1.08693 Alpha occ. eigenvalues -- -0.99384 -0.85585 -0.84634 -0.80534 -0.75336 Alpha occ. eigenvalues -- -0.74924 -0.74043 -0.73700 -0.70236 -0.68859 Alpha occ. eigenvalues -- -0.64284 -0.60682 -0.59896 -0.58929 -0.57230 Alpha occ. eigenvalues -- -0.56977 -0.52133 -0.51100 -0.49532 -0.48221 Alpha occ. eigenvalues -- -0.47225 -0.45793 -0.44903 -0.44469 -0.43195 Alpha occ. eigenvalues -- -0.42831 -0.41698 -0.41485 -0.41199 -0.40805 Alpha occ. eigenvalues -- -0.39011 -0.38937 -0.38509 -0.37069 -0.36730 Alpha occ. eigenvalues -- -0.35510 -0.34847 -0.34260 -0.33964 -0.33592 Alpha occ. eigenvalues -- -0.32970 -0.32692 -0.27180 -0.26076 -0.24787 Alpha occ. eigenvalues -- -0.24212 -0.23895 -0.23378 Alpha virt. eigenvalues -- -0.00500 -0.00120 0.00395 0.01022 0.07824 Alpha virt. eigenvalues -- 0.09206 0.09888 0.10522 0.11721 0.12603 Alpha virt. eigenvalues -- 0.13963 0.14352 0.14787 0.15303 0.16236 Alpha virt. eigenvalues -- 0.16666 0.17250 0.17634 0.17819 0.18318 Alpha virt. eigenvalues -- 0.19130 0.19395 0.20334 0.20710 0.20865 Alpha virt. eigenvalues -- 0.21565 0.23413 0.24838 0.26536 0.26913 Alpha virt. eigenvalues -- 0.27091 0.28864 0.29731 0.30868 0.31302 Alpha virt. eigenvalues -- 0.31948 0.33525 0.34153 0.34935 0.36502 Alpha virt. eigenvalues -- 0.38913 0.45497 0.46546 0.48784 0.49429 Alpha virt. eigenvalues -- 0.51802 0.52992 0.53316 0.54142 0.54425 Alpha virt. eigenvalues -- 0.54805 0.55371 0.56961 0.57421 0.58395 Alpha virt. eigenvalues -- 0.58578 0.59139 0.59481 0.59591 0.60179 Alpha virt. eigenvalues -- 0.60917 0.61156 0.61492 0.61748 0.61889 Alpha virt. eigenvalues -- 0.62056 0.62570 0.62839 0.63579 0.64454 Alpha virt. eigenvalues -- 0.65486 0.66475 0.67710 0.68021 0.68950 Alpha virt. eigenvalues -- 0.71124 0.71767 0.74574 0.76018 0.77635 Alpha virt. eigenvalues -- 0.79611 0.80531 0.82663 0.82891 0.83852 Alpha virt. eigenvalues -- 0.83984 0.84306 0.84592 0.85001 0.85465 Alpha virt. eigenvalues -- 0.85937 0.86910 0.88186 0.88467 0.89773 Alpha virt. eigenvalues -- 0.90958 0.91172 0.91952 0.92357 0.93061 Alpha virt. eigenvalues -- 0.94257 0.95130 0.95484 0.95847 0.98560 Alpha virt. eigenvalues -- 0.98699 1.00179 1.00297 1.01736 1.05253 Alpha virt. eigenvalues -- 1.06392 1.07776 1.08153 1.10332 1.11696 Alpha virt. eigenvalues -- 1.12669 1.15244 1.15801 1.16642 1.16884 Alpha virt. eigenvalues -- 1.18433 1.18699 1.22651 1.24422 1.25960 Alpha virt. eigenvalues -- 1.26891 1.29508 1.34290 1.35923 1.37404 Alpha virt. eigenvalues -- 1.41126 1.42562 1.43465 1.44086 1.45332 Alpha virt. eigenvalues -- 1.46101 1.48333 1.49120 1.49383 1.49769 Alpha virt. eigenvalues -- 1.50159 1.51637 1.52126 1.52427 1.53969 Alpha virt. eigenvalues -- 1.56146 1.57470 1.63999 1.67087 1.67971 Alpha virt. eigenvalues -- 1.74872 1.76337 1.77506 1.79197 1.80165 Alpha virt. eigenvalues -- 1.81249 1.82445 1.83068 1.84602 1.85493 Alpha virt. eigenvalues -- 1.86484 1.88224 1.89151 1.90813 1.91056 Alpha virt. eigenvalues -- 1.91787 1.94272 1.95510 1.96444 1.97751 Alpha virt. eigenvalues -- 1.98162 1.99252 2.03494 2.05101 2.06407 Alpha virt. eigenvalues -- 2.07009 2.10382 2.13108 2.14079 2.14493 Alpha virt. eigenvalues -- 2.14669 2.16197 2.16725 2.17267 2.17720 Alpha virt. eigenvalues -- 2.18788 2.20434 2.21764 2.23342 2.24384 Alpha virt. eigenvalues -- 2.25166 2.26353 2.28138 2.29145 2.31105 Alpha virt. eigenvalues -- 2.31664 2.31861 2.32554 2.34423 2.37257 Alpha virt. eigenvalues -- 2.40243 2.41493 2.45079 2.49132 2.50428 Alpha virt. eigenvalues -- 2.53081 2.57708 2.59139 2.59602 2.60952 Alpha virt. eigenvalues -- 2.64680 2.66083 2.66207 2.67266 2.71869 Alpha virt. eigenvalues -- 2.72575 2.73211 2.74182 2.75090 2.76192 Alpha virt. eigenvalues -- 2.76476 2.77006 2.81117 2.83164 2.85400 Alpha virt. eigenvalues -- 2.87286 2.91071 2.96171 3.03195 3.09527 Alpha virt. eigenvalues -- 3.09703 3.11293 3.41830 3.42041 4.06309 Alpha virt. eigenvalues -- 4.07101 4.10000 4.10669 4.12195 4.12965 Alpha virt. eigenvalues -- 4.17005 4.22594 4.25499 4.30490 4.32410 Alpha virt. eigenvalues -- 4.33866 4.35293 4.44017 4.46224 4.64882 Alpha virt. eigenvalues -- 4.70584 4.72618 4.74445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051051 0.261983 -0.034456 -0.047986 0.211570 0.005330 2 C 0.261983 5.056967 0.190438 -0.039122 -0.029104 0.006494 3 O -0.034456 0.190438 8.353682 0.223315 -0.057239 -0.049431 4 C -0.047986 -0.039122 0.223315 4.474552 0.214756 0.389201 5 O 0.211570 -0.029104 -0.057239 0.214756 8.366096 -0.048503 6 C 0.005330 0.006494 -0.049431 0.389201 -0.048503 5.190565 7 H -0.000237 -0.000117 -0.000960 -0.021187 0.003337 0.353992 8 H 0.000030 -0.000217 0.003294 -0.022578 -0.001013 0.358498 9 H -0.000052 -0.000149 0.000969 -0.017917 -0.001512 0.354401 10 C -0.004802 -0.007457 -0.055759 0.361908 -0.061304 -0.098756 11 H 0.001142 0.000847 -0.003187 -0.020970 -0.001570 0.005110 12 H 0.000054 0.000040 0.003356 -0.020054 0.001097 -0.001064 13 H 0.000076 0.000058 0.000563 -0.022090 0.003494 0.000096 14 C -0.030545 0.359351 -0.033006 0.004368 0.001520 -0.000150 15 C -0.008626 -0.052818 0.000176 0.000247 0.000201 -0.000132 16 C -0.000010 0.006045 0.000492 0.000010 0.000000 -0.000002 17 C 0.000026 0.000469 0.000004 0.000000 0.000000 0.000000 18 C -0.000118 0.005871 -0.000073 0.000003 0.000000 0.000000 19 C -0.000108 -0.047143 0.002057 -0.000036 -0.000036 0.000000 20 H 0.000086 -0.009890 0.000052 -0.000006 -0.000004 0.000000 21 H 0.000001 -0.000176 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000188 -0.000001 0.000000 0.000000 0.000000 24 H 0.000832 -0.012972 0.012710 -0.000313 -0.000055 -0.000067 25 H -0.054658 0.345093 -0.045042 -0.000382 -0.000310 -0.000379 26 H 0.357508 -0.040750 0.003154 0.004229 -0.040990 -0.000422 27 C 0.324151 -0.026958 -0.002649 -0.000049 -0.043812 0.000549 28 C -0.050613 -0.004855 0.000016 -0.000015 0.002415 -0.000007 29 C 0.005498 -0.000143 0.000002 0.000004 -0.000070 0.000000 30 C 0.000328 0.000025 -0.000001 -0.000001 -0.000008 0.000000 31 C 0.006338 0.000010 0.000020 0.000035 0.000687 -0.000026 32 C -0.044526 -0.003082 0.001738 0.000866 -0.000135 -0.001521 33 H -0.013037 0.000519 -0.000066 -0.000863 0.011641 0.000489 34 H -0.000175 0.000000 0.000000 0.000000 0.000004 0.000000 35 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000156 0.000001 0.000000 0.000000 0.000000 0.000000 37 H -0.008806 0.000626 0.000002 -0.000005 0.000070 0.000000 7 8 9 10 11 12 1 C -0.000237 0.000030 -0.000052 -0.004802 0.001142 0.000054 2 C -0.000117 -0.000217 -0.000149 -0.007457 0.000847 0.000040 3 O -0.000960 0.003294 0.000969 -0.055759 -0.003187 0.003356 4 C -0.021187 -0.022578 -0.017917 0.361908 -0.020970 -0.020054 5 O 0.003337 -0.001013 -0.001512 -0.061304 -0.001570 0.001097 6 C 0.353992 0.358498 0.354401 -0.098756 0.005110 -0.001064 7 H 0.562865 -0.028581 -0.025124 0.000115 -0.000036 0.000190 8 H -0.028581 0.557424 -0.024918 -0.000141 -0.000038 0.001214 9 H -0.025124 -0.024918 0.542105 0.005977 -0.000197 -0.000105 10 C 0.000115 -0.000141 0.005977 5.247817 0.361141 0.352081 11 H -0.000036 -0.000038 -0.000197 0.361141 0.560245 -0.027175 12 H 0.000190 0.001214 -0.000105 0.352081 -0.027175 0.563158 13 H 0.000885 0.000221 -0.000056 0.349541 -0.026643 -0.027500 14 C 0.000011 0.000000 -0.000046 0.000091 0.000065 0.000002 15 C -0.000001 0.000002 -0.000065 0.000048 -0.000004 -0.000001 16 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000001 0.000002 -0.000009 0.000000 20 H 0.000000 0.000000 0.000000 0.000002 -0.000005 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000006 0.000001 0.000715 0.000059 -0.000001 -0.000001 25 H -0.000013 0.000019 0.000037 0.004325 0.003063 -0.000388 26 H 0.000010 -0.000007 0.000015 0.001602 -0.000189 -0.000089 27 C -0.000016 0.000010 0.000016 -0.000202 0.000062 -0.000008 28 C 0.000000 0.000000 0.000008 0.000010 -0.000001 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000040 0.000001 0.000000 0.000000 32 C 0.000028 -0.000003 -0.000420 0.000051 -0.000001 -0.000001 33 H -0.000002 0.000106 0.004452 0.000102 -0.000001 -0.000001 34 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000076 -0.030545 -0.008626 -0.000010 0.000026 -0.000118 2 C 0.000058 0.359351 -0.052818 0.006045 0.000469 0.005871 3 O 0.000563 -0.033006 0.000176 0.000492 0.000004 -0.000073 4 C -0.022090 0.004368 0.000247 0.000010 0.000000 0.000003 5 O 0.003494 0.001520 0.000201 0.000000 0.000000 0.000000 6 C 0.000096 -0.000150 -0.000132 -0.000002 0.000000 0.000000 7 H 0.000885 0.000011 -0.000001 0.000000 0.000000 0.000000 8 H 0.000221 0.000000 0.000002 0.000000 0.000000 0.000000 9 H -0.000056 -0.000046 -0.000065 0.000002 0.000000 0.000000 10 C 0.349541 0.000091 0.000048 0.000000 0.000000 0.000000 11 H -0.026643 0.000065 -0.000004 0.000000 0.000000 0.000000 12 H -0.027500 0.000002 -0.000001 0.000000 0.000000 0.000000 13 H 0.568871 -0.000040 0.000001 0.000000 0.000000 0.000000 14 C -0.000040 4.703368 0.527979 -0.016332 -0.034102 -0.013030 15 C 0.000001 0.527979 4.970583 0.509131 -0.034526 -0.044768 16 C 0.000000 -0.016332 0.509131 4.883529 0.545151 -0.025586 17 C 0.000000 -0.034102 -0.034526 0.545151 4.850749 0.552528 18 C 0.000000 -0.013030 -0.044768 -0.025586 0.552528 4.865147 19 C 0.000000 0.517370 -0.049892 -0.045157 -0.036807 0.518998 20 H 0.000000 -0.048102 0.006462 0.000365 0.004778 -0.045182 21 H 0.000000 0.003535 0.000831 0.004565 -0.042930 0.356821 22 H 0.000000 0.000656 0.004567 -0.043144 0.358854 -0.043413 23 H 0.000000 0.003392 -0.039483 0.357628 -0.043633 0.004579 24 H -0.000001 -0.042192 0.352522 -0.044373 0.004601 0.000269 25 H 0.000110 -0.052724 0.007991 -0.000115 0.000003 0.000096 26 H -0.000061 0.001383 -0.000005 0.000008 0.000000 0.000000 27 C 0.000009 -0.005375 0.004210 -0.000178 0.000034 -0.000053 28 C 0.000000 0.002397 0.000997 -0.000202 0.000001 0.000011 29 C 0.000000 -0.000138 -0.000150 0.000089 0.000007 -0.000016 30 C 0.000000 0.000046 -0.000004 0.000003 -0.000003 0.000000 31 C 0.000000 -0.000182 0.000058 -0.000013 0.000000 0.000000 32 C -0.000001 -0.000602 0.000360 0.000024 0.000005 -0.000004 33 H -0.000002 0.000101 -0.000147 -0.000001 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.000004 -0.000002 0.000001 0.000002 0.000000 37 H 0.000000 0.000079 -0.000023 -0.000021 -0.000002 0.000097 19 20 21 22 23 24 1 C -0.000108 0.000086 0.000001 0.000000 0.000000 0.000832 2 C -0.047143 -0.009890 -0.000176 0.000007 -0.000188 -0.012972 3 O 0.002057 0.000052 0.000000 0.000000 -0.000001 0.012710 4 C -0.000036 -0.000006 0.000000 0.000000 0.000000 -0.000313 5 O -0.000036 -0.000004 0.000000 0.000000 0.000000 -0.000055 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000067 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000715 10 C 0.000002 0.000002 0.000000 0.000000 0.000000 0.000059 11 H -0.000009 -0.000005 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 14 C 0.517370 -0.048102 0.003535 0.000656 0.003392 -0.042192 15 C -0.049892 0.006462 0.000831 0.004567 -0.039483 0.352522 16 C -0.045157 0.000365 0.004565 -0.043144 0.357628 -0.044373 17 C -0.036807 0.004778 -0.042930 0.358854 -0.043633 0.004601 18 C 0.518998 -0.045182 0.356821 -0.043413 0.004579 0.000269 19 C 5.007035 0.352050 -0.039841 0.004858 0.000934 0.006698 20 H 0.352050 0.615644 -0.005587 -0.000182 0.000018 -0.000160 21 H -0.039841 -0.005587 0.600240 -0.005562 -0.000187 0.000017 22 H 0.004858 -0.000182 -0.005562 0.600726 -0.005560 -0.000163 23 H 0.000934 0.000018 -0.000187 -0.005560 0.597415 -0.005093 24 H 0.006698 -0.000160 0.000017 -0.000163 -0.005093 0.580754 25 H -0.005998 0.008171 -0.000006 0.000000 0.000003 0.000456 26 H 0.001012 0.000093 0.000000 0.000000 0.000000 0.000000 27 C -0.002076 0.000036 -0.000001 0.000000 -0.000003 0.000129 28 C 0.000831 -0.000032 0.000000 0.000000 0.000000 0.000017 29 C -0.000015 -0.000002 0.000000 0.000000 0.000000 -0.000017 30 C 0.000005 0.000000 0.000000 0.000000 0.000002 -0.000012 31 C -0.000002 0.000000 0.000000 0.000000 0.000001 0.000199 32 C 0.000155 0.000000 0.000000 0.000000 -0.000008 0.001679 33 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000156 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000009 -0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.001882 0.000366 -0.000005 0.000000 0.000000 -0.000005 25 26 27 28 29 30 1 C -0.054658 0.357508 0.324151 -0.050613 0.005498 0.000328 2 C 0.345093 -0.040750 -0.026958 -0.004855 -0.000143 0.000025 3 O -0.045042 0.003154 -0.002649 0.000016 0.000002 -0.000001 4 C -0.000382 0.004229 -0.000049 -0.000015 0.000004 -0.000001 5 O -0.000310 -0.040990 -0.043812 0.002415 -0.000070 -0.000008 6 C -0.000379 -0.000422 0.000549 -0.000007 0.000000 0.000000 7 H -0.000013 0.000010 -0.000016 0.000000 0.000000 0.000000 8 H 0.000019 -0.000007 0.000010 0.000000 0.000000 0.000000 9 H 0.000037 0.000015 0.000016 0.000008 0.000000 0.000000 10 C 0.004325 0.001602 -0.000202 0.000010 0.000000 0.000000 11 H 0.003063 -0.000189 0.000062 -0.000001 0.000000 0.000000 12 H -0.000388 -0.000089 -0.000008 0.000000 0.000000 0.000000 13 H 0.000110 -0.000061 0.000009 0.000000 0.000000 0.000000 14 C -0.052724 0.001383 -0.005375 0.002397 -0.000138 0.000046 15 C 0.007991 -0.000005 0.004210 0.000997 -0.000150 -0.000004 16 C -0.000115 0.000008 -0.000178 -0.000202 0.000089 0.000003 17 C 0.000003 0.000000 0.000034 0.000001 0.000007 -0.000003 18 C 0.000096 0.000000 -0.000053 0.000011 -0.000016 0.000000 19 C -0.005998 0.001012 -0.002076 0.000831 -0.000015 0.000005 20 H 0.008171 0.000093 0.000036 -0.000032 -0.000002 0.000000 21 H -0.000006 0.000000 -0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 0.000000 -0.000003 0.000000 0.000000 0.000002 24 H 0.000456 0.000000 0.000129 0.000017 -0.000017 -0.000012 25 H 0.663415 -0.005306 0.004402 0.000326 0.000004 0.000000 26 H -0.005306 0.645986 -0.068268 -0.002541 0.000080 -0.000008 27 C 0.004402 -0.068268 4.771965 0.504003 -0.011154 -0.034570 28 C 0.000326 -0.002541 0.504003 4.995856 0.522923 -0.035803 29 C 0.000004 0.000080 -0.011154 0.522923 4.860806 0.549330 30 C 0.000000 -0.000008 -0.034570 -0.035803 0.549330 4.854008 31 C 0.000005 -0.000051 -0.018150 -0.045304 -0.026150 0.546780 32 C -0.000055 0.005911 0.539524 -0.047852 -0.044680 -0.033465 33 H -0.000022 0.000280 -0.038982 0.006941 0.000284 0.004510 34 H 0.000000 0.000003 0.003459 0.000956 0.004553 -0.043680 35 H 0.000000 0.000000 0.000713 0.004820 -0.043173 0.358339 36 H 0.000000 -0.000002 0.003540 -0.039813 0.356998 -0.043592 37 H -0.000115 0.006515 -0.051197 0.353768 -0.044691 0.004853 31 32 33 34 35 36 1 C 0.006338 -0.044526 -0.013037 -0.000175 0.000008 -0.000156 2 C 0.000010 -0.003082 0.000519 0.000000 0.000000 0.000001 3 O 0.000020 0.001738 -0.000066 0.000000 0.000000 0.000000 4 C 0.000035 0.000866 -0.000863 0.000000 0.000000 0.000000 5 O 0.000687 -0.000135 0.011641 0.000004 0.000000 0.000000 6 C -0.000026 -0.001521 0.000489 0.000000 0.000000 0.000000 7 H 0.000000 0.000028 -0.000002 0.000000 0.000000 0.000000 8 H 0.000000 -0.000003 0.000106 0.000000 0.000000 0.000000 9 H 0.000040 -0.000420 0.004452 -0.000002 0.000000 0.000000 10 C 0.000001 0.000051 0.000102 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 13 H 0.000000 -0.000001 -0.000002 0.000000 0.000000 0.000000 14 C -0.000182 -0.000602 0.000101 0.000000 0.000000 -0.000004 15 C 0.000058 0.000360 -0.000147 -0.000001 0.000000 -0.000002 16 C -0.000013 0.000024 -0.000001 0.000000 0.000000 0.000001 17 C 0.000000 0.000005 0.000000 0.000000 0.000000 0.000002 18 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 19 C -0.000002 0.000155 -0.000001 0.000000 0.000000 -0.000009 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000008 0.000000 0.000000 0.000000 0.000000 24 H 0.000199 0.001679 0.000156 -0.000001 0.000000 0.000000 25 H 0.000005 -0.000055 -0.000022 0.000000 0.000000 0.000000 26 H -0.000051 0.005911 0.000280 0.000003 0.000000 -0.000002 27 C -0.018150 0.539524 -0.038982 0.003459 0.000713 0.003540 28 C -0.045304 -0.047852 0.006941 0.000956 0.004820 -0.039813 29 C -0.026150 -0.044680 0.000284 0.004553 -0.043173 0.356998 30 C 0.546780 -0.033465 0.004510 -0.043680 0.358339 -0.043592 31 C 4.892371 0.503458 -0.047491 0.357722 -0.043372 0.004667 32 C 0.503458 4.980583 0.348643 -0.041120 0.004512 0.000807 33 H -0.047491 0.348643 0.585770 -0.004907 -0.000170 0.000017 34 H 0.357722 -0.041120 -0.004907 0.602165 -0.005584 -0.000189 35 H -0.043372 0.004512 -0.000170 -0.005584 0.603144 -0.005545 36 H 0.004667 0.000807 0.000017 -0.000189 -0.005545 0.601527 37 H 0.000413 0.006275 -0.000164 0.000019 -0.000183 -0.005722 37 1 C -0.008806 2 C 0.000626 3 O 0.000002 4 C -0.000005 5 O 0.000070 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000001 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000079 15 C -0.000023 16 C -0.000021 17 C -0.000002 18 C 0.000097 19 C 0.001882 20 H 0.000366 21 H -0.000005 22 H 0.000000 23 H 0.000000 24 H -0.000005 25 H -0.000115 26 H 0.006515 27 C -0.051197 28 C 0.353768 29 C -0.044691 30 C 0.004853 31 C 0.000413 32 C 0.006275 33 H -0.000164 34 H 0.000019 35 H -0.000183 36 H -0.005722 37 H 0.615685 Mulliken charges: 1 1 C 0.072899 2 C 0.040297 3 O -0.514172 4 C 0.540081 5 O -0.531221 6 C -0.464264 7 H 0.154833 8 H 0.156677 9 H 0.161826 10 C -0.456455 11 H 0.148353 12 H 0.155194 13 H 0.152470 14 C 0.150856 15 C -0.155716 16 C -0.131912 17 C -0.125209 18 C -0.132179 19 C -0.186757 20 H 0.121026 21 H 0.128283 22 H 0.128357 23 H 0.130187 24 H 0.143605 25 H 0.127992 26 H 0.130901 27 C 0.146887 28 C -0.169257 29 C -0.130176 30 C -0.127082 31 C -0.132063 32 C -0.177142 33 H 0.141847 34 H 0.126780 35 H 0.126493 36 H 0.127474 37 H 0.120287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203800 2 C 0.168289 3 O -0.514172 4 C 0.540081 5 O -0.531221 6 C 0.009073 10 C -0.000439 14 C 0.150856 15 C -0.012111 16 C -0.001726 17 C 0.003147 18 C -0.003896 19 C -0.065730 27 C 0.146887 28 C -0.048970 29 C -0.002702 30 C -0.000589 31 C -0.005283 32 C -0.035295 Electronic spatial extent (au): = 4735.2368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3344 Y= -0.4605 Z= -0.4418 Tot= 0.7205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.7471 YY= -113.9492 ZZ= -104.1327 XY= -1.4559 XZ= 1.4429 YZ= 5.9117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8626 YY= -7.3396 ZZ= 2.4770 XY= -1.4559 XZ= 1.4429 YZ= 5.9117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7816 YYY= 8.3386 ZZZ= 0.7695 XYY= -11.7013 XXY= -10.8437 XXZ= 5.8084 XZZ= 0.0407 YZZ= -3.2714 YYZ= 5.0317 XYZ= 3.8002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3097.2727 YYYY= -2436.8204 ZZZZ= -754.2740 XXXY= 12.5285 XXXZ= 20.0026 YYYX= -39.7365 YYYZ= 70.6488 ZZZX= -4.4161 ZZZY= 9.3938 XXYY= -873.8376 XXZZ= -652.7907 YYZZ= -508.9478 XXYZ= -5.0692 YYXZ= 3.8774 ZZXY= 6.8976 N-N= 1.437314384734D+03 E-N=-4.754029505610D+03 KE= 8.014482859325D+02 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C17H18O2\BESSELMAN\17-May-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C17H18O2 R,S hydrobenzoin acetal\\0,1\C\C,1,1.581822024\O,2,1.422727761,1,102.6853711\C,3,1.420 60869,2,107.1257796,1,-33.01989421,0\O,1,1.426820149,2,103.1326976,3,2 0.21086405,0\C,4,1.522118514,5,109.2763122,1,-136.0086766,0\H,6,1.0942 96212,4,110.2847134,5,179.984901,0\H,6,1.093907047,4,110.077087,5,-60. 01844141,0\H,6,1.093025854,4,109.8664158,5,60.12815106,0\C,4,1.5334773 53,5,109.6845822,1,100.4256003,0\H,10,1.094290745,4,111.083166,5,-58.5 3349337,0\H,10,1.094339045,4,109.9608219,5,60.90439135,0\H,10,1.094708 256,4,110.3917258,5,-178.9576517,0\C,2,1.508371551,1,117.9948112,5,142 .2706004,0\C,14,1.399713613,2,121.4151645,1,-84.65366257,0\C,15,1.3941 09764,14,120.2983595,2,178.954486,0\C,16,1.396820137,15,120.3551036,14 ,-0.28109794,0\C,17,1.395263754,16,119.6540594,15,0.47818803,0\C,18,1. 395636392,17,119.9310422,16,0.02722116,0\H,19,1.088407191,18,119.72288 71,17,178.8880308,0\H,18,1.086866196,17,120.2322297,16,179.3037835,0\H ,17,1.08681552,16,120.1794393,15,-179.9682561,0\H,16,1.086898734,15,11 9.645532,14,179.7346158,0\H,15,1.084425414,14,119.1803277,2,-1.8146648 1,0\H,2,1.100589476,1,107.1028918,5,-95.3586881,0\H,1,1.098674619,2,10 7.9862258,3,135.6527413,0\C,1,1.516409157,2,116.9144521,3,-102.0419264 ,0\C,27,1.400650805,1,119.4366778,2,-86.76112895,0\C,28,1.394107628,27 ,120.7745063,1,178.8872977,0\C,29,1.396394067,28,120.0377453,27,0.6078 7622,0\C,30,1.395393663,29,119.5471892,28,0.15288326,0\C,31,1.39589814 5,30,120.2996971,29,-0.40845676,0\H,32,1.08428963,31,120.3548467,30,17 8.3647724,0\H,31,1.087137341,30,120.0364625,29,179.2363852,0\H,30,1.08 6849554,29,120.1891073,28,179.6144097,0\H,29,1.086894581,28,119.796644 1,27,-179.875987,0\H,28,1.087868223,27,119.5948124,1,-0.92738665,0\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-809.0930816\RMSD=3.117e-09\Dipole =-0.2379119,-0.0737032,0.1353342\Quadrupole=4.2613691,3.2059191,-7.467 2882,-0.0393342,-1.0590546,-1.2397489\PG=C01 [X(C17H18O2)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 17 minutes 39.8 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 09:12:37 2019.