Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/285795/Gau-26961.inp" -scrdir="/scratch/webmo-13362/285795/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26962. 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 2-Aug-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #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; -------- C13H16O4 -------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 C 4 B7 3 A6 2 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 O 10 B10 9 A9 1 D8 0 O 10 B11 9 A10 1 D9 0 C 12 B12 10 A11 9 D10 0 C 13 B13 12 A12 10 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 10 D15 0 H 13 B18 12 A17 10 D16 0 C 8 B19 9 A18 1 D17 0 O 20 B20 8 A19 9 D18 0 O 20 B21 8 A20 9 D19 0 C 22 B22 20 A21 8 D20 0 C 23 B23 22 A22 20 D21 0 H 24 B24 23 A23 22 D22 0 H 24 B25 23 A24 22 D23 0 H 24 B26 23 A25 22 D24 0 H 23 B27 22 A26 20 D25 0 H 23 B28 22 A27 20 D26 0 H 4 B29 3 A28 2 D27 0 H 3 B30 2 A29 1 D28 0 H 2 B31 3 A30 4 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.54169 B2 1.33595 B3 1.54072 B4 1.55705 B5 1.09402 B6 1.09536 B7 1.54649 B8 1.54481 B9 1.47825 B10 1.21774 B11 1.34793 B12 1.44572 B13 1.51703 B14 1.09464 B15 1.09547 B16 1.09487 B17 1.09463 B18 1.0951 B19 1.47899 B20 1.21706 B21 1.34644 B22 1.44607 B23 1.517 B24 1.09547 B25 1.09484 B26 1.09467 B27 1.09454 B28 1.09517 B29 1.08996 B30 1.08365 B31 1.08399 B32 1.08944 A1 107.12115 A2 107.11468 A3 98.91143 A4 113.13823 A5 113.59041 A6 107.24738 A7 106.80697 A8 120.74527 A9 122.85154 A10 113.36671 A11 115.67373 A12 107.47086 A13 110.9285 A14 109.82532 A15 110.9846 A16 108.7911 A17 108.77236 A18 132.55225 A19 122.45063 A20 113.40566 A21 115.66273 A22 107.44521 A23 109.83923 A24 110.99809 A25 110.92122 A26 108.83128 A27 108.6856 A28 116.36126 A29 128.65201 A30 128.41507 A31 116.93049 D1 0.3628 D2 35.61112 D3 62.6244 D4 -170.43874 D5 -65.84449 D6 65.63627 D7 111.34785 D8 28.13488 D9 -149.84076 D10 -179.53308 D11 -177.3549 D12 60.08039 D13 179.86747 D14 -60.35735 D15 -55.79516 D16 61.03357 D17 176.9345 D18 -141.91368 D19 40.7845 D20 -179.55798 D21 -176.04417 D22 -179.86739 D23 -60.02811 D24 60.35289 D25 -54.41405 D26 62.42705 D27 164.26471 D28 -175.95468 D29 176.58005 D30 -164.9735 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 1.541694 3 6 0 1.276744 0.000000 1.934987 4 6 0 2.143542 0.009324 0.661262 5 6 0 1.243676 0.908790 -0.236290 6 1 0 1.118574 1.921500 0.158234 7 1 0 1.563728 0.943049 -1.283285 8 6 0 1.904354 -1.334371 -0.065991 9 6 0 0.610056 -1.347127 -0.446679 10 6 0 -0.224604 -2.372463 -1.107929 11 8 0 -1.208709 -2.096732 -1.770053 12 8 0 0.187375 -3.633273 -0.868065 13 6 0 -0.588383 -4.676658 -1.500248 14 6 0 -0.009539 -6.006889 -1.056619 15 1 0 -0.064509 -6.113876 0.031394 16 1 0 -0.572744 -6.828004 -1.513386 17 1 0 1.038926 -6.098446 -1.358396 18 1 0 -1.636469 -4.564936 -1.204873 19 1 0 -0.536350 -4.545654 -2.586238 20 6 0 2.982749 -2.342707 -0.153913 21 8 0 3.805559 -2.497606 0.729395 22 8 0 2.990764 -3.017026 -1.319297 23 6 0 4.020567 -4.023320 -1.453498 24 6 0 3.921541 -4.591059 -2.856760 25 1 0 4.686086 -5.362312 -3.000590 26 1 0 2.939071 -5.042497 -3.028903 27 1 0 4.075348 -3.808640 -3.606740 28 1 0 4.993971 -3.560179 -1.263764 29 1 0 3.864480 -4.789519 -0.686699 30 1 0 3.192472 0.275348 0.791607 31 1 0 1.675068 -0.059702 2.941010 32 1 0 -0.893191 -0.056034 2.153342 33 1 0 -0.938082 0.251823 -0.493416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541694 0.000000 3 C 2.318243 1.335947 0.000000 4 C 2.243240 2.317330 1.540715 0.000000 5 C 1.558353 2.352415 2.354026 1.557048 0.000000 6 H 2.228992 2.618650 2.621837 2.227109 1.094020 7 H 2.231906 3.363791 3.365855 2.233672 1.095357 8 C 2.326256 2.826970 2.485630 1.546487 2.344626 9 C 1.544811 2.478013 2.816303 2.327890 2.352637 10 C 2.628029 3.563640 4.140285 3.796190 3.698949 11 O 2.998391 4.101820 4.929613 4.645896 4.171305 12 O 3.740230 4.363797 4.716408 4.408394 4.705874 13 C 4.946521 5.609879 6.095135 5.839004 6.012593 14 C 6.099119 6.544772 6.832785 6.616773 7.076024 15 H 6.114297 6.297988 6.542332 6.539556 7.148486 16 H 7.017122 7.502212 7.869785 7.671789 8.049120 17 H 6.333692 6.832345 6.934983 6.527178 7.099466 18 H 4.996838 5.573177 6.259727 6.220514 6.260597 19 H 5.257306 6.163640 6.662714 6.202894 6.200138 20 C 3.795887 4.154533 3.572427 2.626942 3.688278 21 O 4.610025 4.623867 3.753185 3.008594 4.370278 22 O 4.448332 5.121756 4.757171 3.714726 4.431394 23 C 5.870666 6.428315 5.932748 4.925205 5.789510 24 C 6.679625 7.470121 7.143782 6.058158 6.654785 25 H 7.727700 8.446665 8.045989 6.980556 7.669308 26 H 6.575650 7.413182 7.268447 6.306431 6.789026 27 H 6.642498 7.590822 7.283452 6.043555 6.452322 28 H 6.261926 6.744272 6.060087 4.957017 5.923858 29 H 6.192355 6.545184 6.042277 5.273284 6.288260 30 H 3.300657 3.290945 2.247921 1.089960 2.292515 31 H 3.385108 2.183461 1.083655 2.328408 3.349523 32 H 2.331911 1.083994 2.181613 3.384128 3.347749 33 H 1.089437 2.255013 3.296363 3.299772 2.292987 6 7 8 9 10 6 H 0.000000 7 H 1.798195 0.000000 8 C 3.356847 2.604702 0.000000 9 C 3.362801 2.618072 1.349183 0.000000 10 C 4.673908 3.771140 2.587611 1.478249 0.000000 11 O 5.027994 4.142899 3.629901 2.370892 1.217743 12 O 5.725026 4.796819 2.979310 2.362771 1.347925 13 C 7.014268 6.021608 4.409277 3.692159 2.365495 14 C 8.099868 7.129389 5.145557 4.740180 3.641145 15 H 8.122994 7.360687 5.170065 4.837922 3.914314 16 H 9.066900 8.062674 6.197658 5.707616 4.487476 17 H 8.162478 7.061424 5.011556 4.856974 3.942359 18 H 7.177895 6.370660 4.926564 3.997003 2.609540 19 H 7.217685 6.019457 4.756156 4.015287 2.646761 20 C 4.664337 3.753038 1.478988 2.589703 3.346363 21 O 5.203327 4.573269 2.366502 3.594161 4.430985 22 O 5.484271 4.209503 2.362708 3.036082 3.286142 23 C 6.808827 5.543451 3.692421 4.450536 4.567956 24 C 7.704559 6.217833 4.739562 5.224702 5.017080 25 H 8.703978 7.242640 5.707383 6.265636 6.052788 26 H 7.872058 6.384787 4.857951 5.074244 4.563777 27 H 7.466729 5.855359 4.834473 5.296534 5.176509 28 H 6.862184 5.660919 3.991818 4.978346 5.354295 29 H 7.300116 6.205781 4.020624 4.743306 4.768669 30 H 2.722504 2.720994 2.232916 3.291603 4.721816 31 H 3.461024 4.343106 3.274050 3.777321 5.035029 32 H 3.455184 4.341085 3.792868 3.269065 4.055705 33 H 2.728058 2.713068 3.283009 2.226109 2.788110 11 12 13 14 15 11 O 0.000000 12 O 2.263535 0.000000 13 C 2.667136 1.445721 0.000000 14 C 4.151665 2.389222 1.517031 0.000000 15 H 4.548829 2.650635 2.164709 1.094641 0.000000 16 H 4.780717 3.346718 2.151442 1.095474 1.776126 17 H 4.608149 2.653798 2.165580 1.094865 1.774633 18 H 2.567964 2.075535 1.094629 2.179016 2.529552 19 H 2.667478 2.075653 1.095100 2.180017 3.087710 20 C 4.498970 3.160647 4.473582 4.816108 4.851993 21 O 5.617011 4.114957 5.387606 5.482689 5.342475 22 O 4.322695 2.905574 3.949357 4.243831 4.555166 23 C 5.581870 3.897207 4.655261 4.509303 4.823191 24 C 5.807070 4.337770 4.710294 4.549557 5.152572 25 H 6.850317 5.270260 5.526407 5.122831 5.685590 26 H 5.240831 3.771864 3.861808 3.676174 4.419815 27 H 5.850239 4.758931 5.190487 5.293554 5.973989 28 H 6.393061 4.823410 5.697818 5.573546 5.812660 29 H 5.844827 3.858873 4.527979 4.077604 4.207913 30 H 5.617762 5.202157 6.638511 7.289397 7.211659 31 H 5.887255 5.430718 6.794430 7.361248 6.938661 32 H 4.433625 4.805535 5.898457 6.818898 6.472004 33 H 2.686774 4.062141 5.042413 6.352234 6.446758 16 17 18 19 20 16 H 0.000000 17 H 1.775881 0.000000 18 H 2.519557 3.087550 0.000000 19 H 2.522193 2.529872 1.766013 0.000000 20 C 5.882821 4.397137 5.232590 4.811782 0.000000 21 O 6.553773 4.997918 6.134404 5.834389 1.217063 22 O 5.221093 3.647788 4.880616 4.047516 1.346436 23 C 5.382224 3.633921 5.688341 4.724556 2.364413 24 C 5.196842 3.581450 5.798352 4.466323 3.638929 25 H 5.658208 4.066998 6.620810 5.302119 4.485861 26 H 4.221098 2.741564 4.948810 3.538553 3.944153 27 H 5.924816 4.417932 6.242259 4.780415 3.907013 28 H 6.459822 4.700441 6.706396 5.771010 2.599812 29 H 4.952553 3.185628 5.529863 4.799482 2.654845 30 H 8.363459 7.062969 7.122707 6.968214 2.791451 31 H 8.408579 7.440162 6.960730 7.454167 4.062104 32 H 7.707603 7.250940 5.671002 6.538168 5.057194 33 H 7.162246 6.706913 4.918850 5.249484 4.713785 21 22 23 24 25 21 O 0.000000 22 O 2.265132 0.000000 23 C 2.671900 1.446074 0.000000 24 C 4.154095 2.389083 1.516997 0.000000 25 H 4.784836 3.346825 2.151584 1.095467 0.000000 26 H 4.620830 2.651030 2.165700 1.094841 1.776273 27 H 4.538024 2.652428 2.164611 1.094671 1.776039 28 H 2.552266 2.076279 1.094538 2.179555 2.521715 29 H 2.694747 2.074920 1.095174 2.179864 2.521353 30 H 2.840602 3.916162 4.919836 6.125687 6.956641 31 H 3.920919 5.350424 6.365794 7.693762 8.513902 32 H 5.483352 5.992646 7.272803 8.297543 9.265417 33 H 5.617540 5.177189 6.617160 7.256366 8.332810 26 27 28 29 30 26 H 0.000000 27 H 1.774098 0.000000 28 H 3.087976 2.528861 0.000000 29 H 2.531067 3.087593 1.766361 0.000000 30 H 6.552861 6.066621 4.709693 5.318822 0.000000 31 H 7.878186 7.917633 6.399107 6.350194 2.652301 32 H 8.149031 8.482156 7.655999 7.287465 4.319349 33 H 7.034973 7.163423 7.093240 6.965422 4.325889 31 32 33 31 H 0.000000 32 H 2.686334 0.000000 33 H 4.326763 2.664980 0.000000 Stoichiometry C13H16O4 Framework group C1[X(C13H16O4)] Deg. of freedom 93 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 2.540871 0.915198 -0.536374 2 6 0 3.219504 0.748492 0.837848 3 6 0 3.142049 -0.545633 1.160331 4 6 0 2.419421 -1.259170 0.001678 5 6 0 2.989049 -0.428619 -1.185801 6 1 0 4.074596 -0.516000 -1.289875 7 1 0 2.495378 -0.634815 -2.141614 8 6 0 0.968900 -0.723996 -0.032969 9 6 0 1.044172 0.588083 -0.338055 10 6 0 0.018518 1.647252 -0.444902 11 8 0 0.161797 2.638004 -1.138285 12 8 0 -1.061468 1.425811 0.330660 13 6 0 -2.101702 2.427079 0.256598 14 6 0 -3.185569 2.031497 1.241550 15 1 0 -2.789593 1.985417 2.261020 16 1 0 -3.995551 2.768697 1.218542 17 1 0 -3.604404 1.051445 0.990940 18 1 0 -1.668091 3.404120 0.492363 19 1 0 -2.475167 2.471851 -0.771878 20 6 0 -0.164949 -1.605007 0.321449 21 8 0 -0.073337 -2.481526 1.160832 22 8 0 -1.270343 -1.375412 -0.412227 23 6 0 -2.413238 -2.204121 -0.098916 24 6 0 -3.508950 -1.861485 -1.090528 25 1 0 -4.398082 -2.467963 -0.886377 26 1 0 -3.787450 -0.805147 -1.017974 27 1 0 -3.183717 -2.060468 -2.116654 28 1 0 -2.114960 -3.255408 -0.160889 29 1 0 -2.716409 -2.007402 0.934909 30 1 0 2.504020 -2.345498 -0.025651 31 1 0 3.454400 -1.035029 2.075337 32 1 0 3.614947 1.567213 1.428072 33 1 0 2.728433 1.846542 -1.069564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032656 0.3941271 0.2806052 Standard basis: 6-31G(d) (6D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 287 symmetry adapted basis functions of A symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1254.9608456955 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 287 RedAO= T EigKep= 6.11D-04 NBF= 287 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 287 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) = -805.870878682 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 287 NBasis= 287 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 287 NOA= 63 NOB= 63 NVA= 224 NVB= 224 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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= 33 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= 4.70D-13 3.33D-08 XBig12= 4.31D+01 1.76D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.70D-13 3.33D-08 XBig12= 1.02D-01 1.48D-01. 3 vectors produced by pass 2 Test12= 4.70D-13 3.33D-08 XBig12= 6.42D-04 8.39D-03. 3 vectors produced by pass 3 Test12= 4.70D-13 3.33D-08 XBig12= 2.03D-06 6.03D-04. 3 vectors produced by pass 4 Test12= 4.70D-13 3.33D-08 XBig12= 7.28D-09 2.42D-05. 3 vectors produced by pass 5 Test12= 4.70D-13 3.33D-08 XBig12= 2.54D-11 2.49D-06. 3 vectors produced by pass 6 Test12= 4.70D-13 3.33D-08 XBig12= 8.55D-14 4.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 133.0422 Anisotropy = 22.1979 XX= 136.5202 YX= -12.6823 ZX= -7.4600 XY= -0.2433 YY= 127.6228 ZY= -6.8779 XZ= -11.4099 YZ= 14.2757 ZZ= 134.9836 Eigenvalues: 123.9588 127.3270 147.8408 2 C Isotropic = 52.1725 Anisotropy = 155.1024 XX= 107.1626 YX= -50.8347 ZX= -75.9739 XY= -25.1871 YY= 41.2532 ZY= -10.2595 XZ= -88.2880 YZ= -66.2816 ZZ= 8.1017 Eigenvalues: -64.1715 65.1149 155.5741 3 C Isotropic = 51.2197 Anisotropy = 156.4744 XX= 109.8142 YX= 4.6422 ZX= -91.2871 XY= -23.0957 YY= 62.7554 ZY= -8.4945 XZ= -80.6438 YZ= 42.0676 ZZ= -18.9104 Eigenvalues: -62.8890 61.0122 155.5360 4 C Isotropic = 132.7354 Anisotropy = 21.4251 XX= 135.8318 YX= 1.0455 ZX= -12.6061 XY= -6.0275 YY= 127.3289 ZY= 7.7855 XZ= -10.4893 YZ= -10.9094 ZZ= 135.0456 Eigenvalues: 122.2681 128.9194 147.0188 5 C Isotropic = 116.9853 Anisotropy = 15.3918 XX= 104.6355 YX= -0.9677 ZX= -9.3772 XY= -2.9008 YY= 127.0790 ZY= -0.7326 XZ= -5.1124 YZ= -0.7239 ZZ= 119.2415 Eigenvalues: 101.4848 122.2246 127.2465 6 H Isotropic = 30.1270 Anisotropy = 8.9059 XX= 32.9616 YX= -1.4038 ZX= -4.7401 XY= -1.4961 YY= 27.9387 ZY= 0.7083 XZ= -3.6712 YZ= 0.4893 ZZ= 29.4806 Eigenvalues: 26.5832 27.7334 36.0642 7 H Isotropic = 29.9462 Anisotropy = 7.6654 XX= 27.3986 YX= -0.0308 ZX= -0.9411 XY= -0.3349 YY= 27.9322 ZY= 1.6830 XZ= -1.2494 YZ= 1.6061 ZZ= 34.5078 Eigenvalues: 27.2217 27.5603 35.0565 8 C Isotropic = 39.1597 Anisotropy = 139.3491 XX= -48.4214 YX= -52.1808 ZX= 20.8049 XY= 17.6430 YY= 37.3952 ZY= 15.8601 XZ= -0.7054 YZ= 19.4392 ZZ= 128.5053 Eigenvalues: -52.7445 38.1644 132.0591 9 C Isotropic = 42.2510 Anisotropy = 135.9306 XX= -38.3498 YX= 66.0922 ZX= -0.3806 XY= -4.8306 YY= 34.2551 ZY= 14.2830 XZ= 23.9660 YZ= 2.7424 ZZ= 130.8477 Eigenvalues: -49.9168 43.7984 132.8714 10 C Isotropic = 33.0485 Anisotropy = 80.5936 XX= -24.1807 YX= 52.6310 ZX= 33.3574 XY= 30.4047 YY= 62.7313 ZY= -2.1698 XZ= 48.8059 YZ= -9.2459 ZZ= 60.5950 Eigenvalues: -54.9424 67.3103 86.7776 11 O Isotropic = -70.2959 Anisotropy = 585.7622 XX= -102.2997 YX= 94.7025 ZX= 174.1750 XY= 80.6169 YY= -153.0608 ZY= 260.7766 XZ= 212.8156 YZ= 242.5710 ZZ= 44.4728 Eigenvalues: -333.4836 -197.6164 320.2122 12 O Isotropic = 129.6971 Anisotropy = 149.1455 XX= 192.7963 YX= 17.8152 ZX= -12.4556 XY= 133.7299 YY= 25.9790 ZY= 33.9425 XZ= -71.1079 YZ= 96.2687 ZZ= 170.3161 Eigenvalues: -31.8463 191.8102 229.1275 13 C Isotropic = 129.5480 Anisotropy = 54.6148 XX= 141.9128 YX= -31.0013 ZX= 2.0419 XY= -23.4946 YY= 135.0653 ZY= -4.6691 XZ= -4.3472 YZ= 0.2429 ZZ= 111.6659 Eigenvalues: 108.9005 113.7856 165.9579 14 C Isotropic = 174.9940 Anisotropy = 18.9393 XX= 180.1866 YX= -3.9550 ZX= -8.8046 XY= 0.4867 YY= 172.1438 ZY= -6.0706 XZ= -12.0902 YZ= -2.9529 ZZ= 172.6515 Eigenvalues: 162.9161 174.4457 187.6202 15 H Isotropic = 30.8726 Anisotropy = 7.2309 XX= 29.0808 YX= 0.0264 ZX= -0.1642 XY= -0.6471 YY= 27.8588 ZY= 0.1171 XZ= 0.2226 YZ= 0.5678 ZZ= 35.6782 Eigenvalues: 27.7699 29.1547 35.6932 16 H Isotropic = 31.1900 Anisotropy = 9.5658 XX= 34.3068 YX= -4.4062 ZX= -1.4768 XY= -4.0182 YY= 31.2752 ZY= 0.3244 XZ= -1.9534 YZ= 0.6759 ZZ= 27.9881 Eigenvalues: 27.3532 28.6497 37.5672 17 H Isotropic = 30.8496 Anisotropy = 7.5782 XX= 30.8091 YX= 3.0333 ZX= -0.8181 XY= 2.5067 YY= 34.1886 ZY= 2.2010 XZ= -1.2001 YZ= 1.4912 ZZ= 27.5512 Eigenvalues: 26.3307 30.3165 35.9017 18 H Isotropic = 28.0570 Anisotropy = 6.3344 XX= 28.0551 YX= -1.0265 ZX= -1.8796 XY= 0.5031 YY= 32.0136 ZY= 0.9630 XZ= -2.4952 YZ= 1.4206 ZZ= 24.1021 Eigenvalues: 23.0220 28.8689 32.2799 19 H Isotropic = 28.1473 Anisotropy = 5.6223 XX= 29.4630 YX= -2.3396 ZX= 1.8210 XY= -1.9995 YY= 25.9993 ZY= -2.3639 XZ= 0.6934 YZ= -1.3857 ZZ= 28.9797 Eigenvalues: 24.6045 27.9419 31.8956 20 C Isotropic = 32.1664 Anisotropy = 82.6713 XX= -38.8147 YX= -46.0424 ZX= -15.5474 XY= -26.1491 YY= 71.1364 ZY= 3.1656 XZ= -39.2370 YZ= 1.1203 ZZ= 64.1776 Eigenvalues: -55.1443 64.3629 87.2806 21 O Isotropic = -67.5686 Anisotropy = 580.1018 XX= -147.7079 YX= -99.8079 ZX= -100.9640 XY= -82.4833 YY= -31.3838 ZY= 303.3287 XZ= -158.7509 YZ= 284.8527 ZZ= -23.6143 Eigenvalues: -326.6545 -195.2173 319.1659 22 O Isotropic = 127.3434 Anisotropy = 147.4200 XX= 177.1716 YX= -25.0958 ZX= 20.4625 XY= -134.8117 YY= 70.0069 ZY= 61.9352 XZ= 103.5884 YZ= 109.9532 ZZ= 134.8518 Eigenvalues: -37.1018 193.5086 225.6234 23 C Isotropic = 129.6803 Anisotropy = 54.4953 XX= 148.1702 YX= 28.0414 ZX= -10.4823 XY= 21.7884 YY= 126.3416 ZY= -8.1522 XZ= -2.3588 YZ= -4.8760 ZZ= 114.5291 Eigenvalues: 109.1092 113.9211 166.0105 24 C Isotropic = 175.0249 Anisotropy = 18.8711 XX= 181.8191 YX= 3.9716 ZX= 6.7900 XY= -0.0560 YY= 169.3999 ZY= -6.3695 XZ= 10.8680 YZ= -4.0276 ZZ= 173.8557 Eigenvalues: 163.2859 174.1832 187.6057 25 H Isotropic = 31.1695 Anisotropy = 9.4304 XX= 35.4234 YX= 4.0297 ZX= 0.3782 XY= 3.6520 YY= 30.1344 ZY= -0.4357 XZ= 0.7893 YZ= -0.2008 ZZ= 27.9507 Eigenvalues: 27.4659 28.5861 37.4564 26 H Isotropic = 30.7853 Anisotropy = 7.1848 XX= 30.2135 YX= -2.3941 ZX= 1.6463 XY= -1.9295 YY= 34.7035 ZY= 1.0467 XZ= 1.6369 YZ= 0.3236 ZZ= 27.4389 Eigenvalues: 26.3732 30.4076 35.5752 27 H Isotropic = 30.8240 Anisotropy = 7.6163 XX= 29.0388 YX= -0.1262 ZX= 0.7617 XY= 0.3400 YY= 27.9536 ZY= 1.4945 XZ= 0.1399 YZ= 2.0232 ZZ= 35.4795 Eigenvalues: 27.5628 29.0076 35.9015 28 H Isotropic = 27.9678 Anisotropy = 6.1098 XX= 28.3932 YX= 1.8148 ZX= 1.6138 XY= 0.3208 YY= 31.7281 ZY= -0.7100 XZ= 2.2065 YZ= -0.5126 ZZ= 23.7822 Eigenvalues: 22.9919 28.8705 32.0411 29 H Isotropic = 28.1746 Anisotropy = 5.3270 XX= 29.5936 YX= 1.4196 ZX= -2.2564 XY= 1.1177 YY= 25.2839 ZY= -1.0885 XZ= -1.3378 YZ= -0.3588 ZZ= 29.6461 Eigenvalues: 24.9254 27.8724 31.7259 30 H Isotropic = 28.6763 Anisotropy = 5.3026 XX= 28.3072 YX= -0.5913 ZX= 0.4108 XY= 0.2825 YY= 31.9508 ZY= -1.6808 XZ= -0.3801 YZ= -0.8783 ZZ= 25.7708 Eigenvalues: 25.5163 28.3012 32.2114 31 H Isotropic = 25.2274 Anisotropy = 2.5273 XX= 25.9278 YX= 1.6044 ZX= -1.4020 XY= 0.2522 YY= 26.0322 ZY= -1.0688 XZ= 0.7001 YZ= 1.4879 ZZ= 23.7222 Eigenvalues: 23.6094 25.1606 26.9123 32 H Isotropic = 25.3231 Anisotropy = 2.4745 XX= 25.8068 YX= -2.0070 ZX= -0.4756 XY= 0.3561 YY= 25.5880 ZY= 0.1562 XZ= 0.5628 YZ= -2.8644 ZZ= 24.5744 Eigenvalues: 23.5452 25.4512 26.9727 33 H Isotropic = 28.2648 Anisotropy = 5.8441 XX= 27.9865 YX= 0.5823 ZX= -0.0899 XY= -0.2521 YY= 31.3000 ZY= -2.0719 XZ= 0.6437 YZ= -2.7115 ZZ= 25.5078 Eigenvalues: 24.6181 28.0154 32.1608 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18991 -19.18920 -19.13501 -19.13393 -10.31754 Alpha occ. eigenvalues -- -10.31667 -10.24480 -10.24433 -10.21373 -10.21184 Alpha occ. eigenvalues -- -10.20724 -10.20550 -10.19510 -10.18877 -10.18843 Alpha occ. eigenvalues -- -10.18831 -10.18744 -1.10116 -1.09782 -1.01194 Alpha occ. eigenvalues -- -1.01037 -0.90075 -0.79342 -0.77858 -0.75968 Alpha occ. eigenvalues -- -0.72726 -0.70926 -0.66554 -0.64950 -0.60497 Alpha occ. eigenvalues -- -0.58688 -0.56649 -0.55705 -0.54312 -0.52250 Alpha occ. eigenvalues -- -0.50076 -0.49379 -0.48921 -0.47141 -0.46215 Alpha occ. eigenvalues -- -0.44686 -0.42637 -0.42065 -0.41762 -0.40606 Alpha occ. eigenvalues -- -0.40300 -0.40099 -0.38876 -0.38412 -0.37938 Alpha occ. eigenvalues -- -0.36678 -0.36284 -0.35370 -0.35257 -0.35187 Alpha occ. eigenvalues -- -0.34023 -0.33771 -0.30270 -0.29382 -0.27749 Alpha occ. eigenvalues -- -0.27425 -0.26193 -0.23559 Alpha virt. eigenvalues -- -0.06420 0.01343 0.02928 0.06979 0.08555 Alpha virt. eigenvalues -- 0.10972 0.11162 0.12706 0.13310 0.13966 Alpha virt. eigenvalues -- 0.14035 0.14676 0.15468 0.15901 0.16112 Alpha virt. eigenvalues -- 0.16644 0.16906 0.17049 0.17640 0.18039 Alpha virt. eigenvalues -- 0.18499 0.19385 0.19650 0.20425 0.21803 Alpha virt. eigenvalues -- 0.22527 0.23680 0.23976 0.25648 0.26786 Alpha virt. eigenvalues -- 0.31100 0.31823 0.33012 0.33549 0.36086 Alpha virt. eigenvalues -- 0.39161 0.41109 0.48864 0.49781 0.50208 Alpha virt. eigenvalues -- 0.50938 0.52202 0.52434 0.52644 0.53251 Alpha virt. eigenvalues -- 0.54050 0.55398 0.55707 0.56570 0.57496 Alpha virt. eigenvalues -- 0.58091 0.58973 0.60715 0.61505 0.62157 Alpha virt. eigenvalues -- 0.62715 0.63145 0.63698 0.64812 0.66388 Alpha virt. eigenvalues -- 0.66636 0.67078 0.67700 0.68951 0.70827 Alpha virt. eigenvalues -- 0.72490 0.74909 0.75265 0.75878 0.79037 Alpha virt. eigenvalues -- 0.79301 0.81197 0.81610 0.82315 0.83268 Alpha virt. eigenvalues -- 0.84170 0.85329 0.85644 0.86242 0.87074 Alpha virt. eigenvalues -- 0.87498 0.88211 0.88919 0.90376 0.90781 Alpha virt. eigenvalues -- 0.92136 0.92970 0.93737 0.94243 0.94682 Alpha virt. eigenvalues -- 0.95243 0.97655 0.98025 0.99501 1.01086 Alpha virt. eigenvalues -- 1.03015 1.04989 1.06375 1.06979 1.09496 Alpha virt. eigenvalues -- 1.10997 1.13577 1.15052 1.16460 1.20502 Alpha virt. eigenvalues -- 1.21287 1.24841 1.25972 1.27113 1.28903 Alpha virt. eigenvalues -- 1.29848 1.34081 1.36670 1.37559 1.39059 Alpha virt. eigenvalues -- 1.39319 1.40802 1.44702 1.45676 1.47610 Alpha virt. eigenvalues -- 1.48960 1.50146 1.51769 1.54834 1.59199 Alpha virt. eigenvalues -- 1.61014 1.64149 1.65084 1.66647 1.68241 Alpha virt. eigenvalues -- 1.69532 1.71307 1.73147 1.74904 1.75809 Alpha virt. eigenvalues -- 1.78409 1.78972 1.79798 1.80553 1.82957 Alpha virt. eigenvalues -- 1.84910 1.87191 1.88950 1.89111 1.90612 Alpha virt. eigenvalues -- 1.91414 1.93005 1.93606 1.97829 1.98475 Alpha virt. eigenvalues -- 1.99326 2.00917 2.01100 2.03261 2.04740 Alpha virt. eigenvalues -- 2.06535 2.07141 2.10331 2.11137 2.13112 Alpha virt. eigenvalues -- 2.14132 2.14265 2.15651 2.17031 2.17837 Alpha virt. eigenvalues -- 2.19344 2.19717 2.20906 2.22328 2.26374 Alpha virt. eigenvalues -- 2.30324 2.30763 2.31507 2.32805 2.33607 Alpha virt. eigenvalues -- 2.34006 2.36728 2.37843 2.43155 2.44609 Alpha virt. eigenvalues -- 2.45713 2.47294 2.50316 2.51627 2.57504 Alpha virt. eigenvalues -- 2.58969 2.60267 2.61907 2.62354 2.63493 Alpha virt. eigenvalues -- 2.64514 2.66460 2.69042 2.71255 2.72770 Alpha virt. eigenvalues -- 2.78917 2.81804 2.86726 2.87727 2.91113 Alpha virt. eigenvalues -- 2.92878 2.94411 2.99410 3.06778 3.13932 Alpha virt. eigenvalues -- 3.22945 3.30823 3.96569 4.02619 4.11069 Alpha virt. eigenvalues -- 4.17037 4.18344 4.23207 4.23788 4.30047 Alpha virt. eigenvalues -- 4.32138 4.37018 4.39387 4.43127 4.49414 Alpha virt. eigenvalues -- 4.55513 4.63456 4.66410 4.74713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127667 0.362569 -0.059858 -0.057829 0.341960 -0.032533 2 C 0.362569 4.975385 0.661774 -0.062026 -0.068831 0.000850 3 C -0.059858 0.661774 4.958187 0.366040 -0.068758 0.000729 4 C -0.057829 -0.062026 0.366040 5.114265 0.341721 -0.032211 5 C 0.341960 -0.068831 -0.068758 0.341721 5.155653 0.357825 6 H -0.032533 0.000850 0.000729 -0.032211 0.357825 0.579127 7 H -0.035109 0.006561 0.006519 -0.036032 0.358154 -0.030348 8 C -0.060097 -0.039141 -0.040085 0.338603 -0.056479 0.005681 9 C 0.341028 -0.038838 -0.030542 -0.057288 -0.065086 0.006716 10 C -0.046200 0.001667 0.000322 0.006917 0.003080 -0.000052 11 O -0.002446 0.000265 -0.000028 -0.000084 -0.000029 -0.000004 12 O 0.002166 0.000109 -0.000036 -0.000039 -0.000049 0.000000 13 C -0.000136 -0.000002 0.000001 0.000006 0.000003 0.000000 14 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000031 -0.000003 0.000000 0.000000 0.000000 0.000000 19 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.007327 -0.000283 -0.001383 -0.047930 0.004819 -0.000124 21 O -0.000126 0.000005 0.000494 0.000867 0.000309 0.000000 22 O -0.000043 -0.000010 -0.000013 0.001991 -0.000064 0.000000 23 C 0.000006 0.000001 0.000003 -0.000130 0.000003 0.000000 24 C 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000030 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 30 H 0.005221 0.006843 -0.034015 0.369579 -0.031640 -0.001388 31 H 0.005419 -0.042419 0.368955 -0.041646 0.004349 -0.000005 32 H -0.042942 0.367994 -0.042710 0.005617 0.004446 0.000006 33 H 0.365697 -0.032899 0.006213 0.004740 -0.029771 -0.001319 7 8 9 10 11 12 1 C -0.035109 -0.060097 0.341028 -0.046200 -0.002446 0.002166 2 C 0.006561 -0.039141 -0.038838 0.001667 0.000265 0.000109 3 C 0.006519 -0.040085 -0.030542 0.000322 -0.000028 -0.000036 4 C -0.036032 0.338603 -0.057288 0.006917 -0.000084 -0.000039 5 C 0.358154 -0.056479 -0.065086 0.003080 -0.000029 -0.000049 6 H -0.030348 0.005681 0.006716 -0.000052 -0.000004 0.000000 7 H 0.585037 0.000907 0.000343 0.000019 0.000035 0.000002 8 C 0.000907 5.109575 0.530957 -0.045553 0.004234 -0.002530 9 C 0.000343 0.530957 5.091300 0.361771 -0.066921 -0.082040 10 C 0.000019 -0.045553 0.361771 4.402724 0.516894 0.251700 11 O 0.000035 0.004234 -0.066921 0.516894 8.094463 -0.080670 12 O 0.000002 -0.002530 -0.082040 0.251700 -0.080670 8.287186 13 C 0.000000 -0.000066 0.007142 -0.011948 0.002439 0.192936 14 C 0.000000 -0.000043 -0.000179 0.004335 0.000982 -0.043276 15 H 0.000000 -0.000002 -0.000022 0.000024 -0.000011 0.001047 16 H 0.000000 0.000000 0.000005 -0.000031 0.000016 0.002839 17 H 0.000000 -0.000002 -0.000008 -0.000117 -0.000012 0.000415 18 H 0.000000 0.000001 -0.000070 -0.004981 0.007682 -0.034172 19 H 0.000000 -0.000025 0.000058 -0.003217 0.004877 -0.034765 20 C 0.000034 0.355335 -0.047495 -0.010895 0.000058 0.003794 21 O 0.000004 -0.068574 0.002550 0.000031 0.000000 -0.000073 22 O -0.000009 -0.084862 -0.001205 0.002758 -0.000020 -0.001854 23 C 0.000000 0.007154 -0.000013 -0.000163 0.000000 0.000427 24 C 0.000000 -0.000191 -0.000034 0.000000 0.000000 -0.000112 25 H 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000007 -0.000002 0.000032 0.000000 0.000114 27 H 0.000000 -0.000022 -0.000001 0.000001 0.000000 0.000002 28 H 0.000000 -0.000029 -0.000004 0.000005 0.000000 0.000001 29 H 0.000000 0.000043 -0.000027 0.000018 0.000000 0.000110 30 H -0.001341 -0.038454 0.006641 -0.000056 0.000001 0.000000 31 H -0.000110 0.000500 0.000515 0.000029 0.000000 -0.000001 32 H -0.000112 0.000877 0.000269 -0.000015 0.000012 0.000001 33 H -0.001419 0.008052 -0.037031 -0.006390 0.009272 0.000145 13 14 15 16 17 18 1 C -0.000136 0.000001 0.000000 0.000000 0.000000 0.000031 2 C -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000003 3 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000066 -0.000043 -0.000002 0.000000 -0.000002 0.000001 9 C 0.007142 -0.000179 -0.000022 0.000005 -0.000008 -0.000070 10 C -0.011948 0.004335 0.000024 -0.000031 -0.000117 -0.004981 11 O 0.002439 0.000982 -0.000011 0.000016 -0.000012 0.007682 12 O 0.192936 -0.043276 0.001047 0.002839 0.000415 -0.034172 13 C 4.812322 0.368825 -0.029340 -0.029922 -0.029624 0.374153 14 C 0.368825 5.103005 0.373664 0.365109 0.371757 -0.038493 15 H -0.029340 0.373664 0.547393 -0.026863 -0.030252 -0.005628 16 H -0.029922 0.365109 -0.026863 0.563459 -0.027322 -0.000181 17 H -0.029624 0.371757 -0.030252 -0.027322 0.551035 0.004921 18 H 0.374153 -0.038493 -0.005628 -0.000181 0.004921 0.580404 19 H 0.375023 -0.039452 0.004993 -0.000092 -0.005783 -0.045882 20 C -0.000215 0.000007 0.000006 0.000000 0.000037 0.000006 21 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 22 O 0.000359 -0.000092 0.000002 0.000001 0.000142 -0.000001 23 C -0.000037 0.000013 -0.000005 0.000000 0.000229 0.000001 24 C 0.000031 -0.000348 0.000005 0.000003 0.000126 0.000000 25 H 0.000000 0.000003 0.000000 0.000000 -0.000013 0.000000 26 H 0.000149 0.000029 -0.000007 -0.000011 0.002498 0.000003 27 H -0.000002 0.000006 0.000000 0.000000 -0.000008 0.000000 28 H 0.000001 0.000000 0.000000 0.000000 0.000008 0.000000 29 H -0.000032 0.000111 0.000000 -0.000001 0.000439 0.000001 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.000008 0.007327 -0.000126 -0.000043 0.000006 0.000000 2 C 0.000000 -0.000283 0.000005 -0.000010 0.000001 0.000000 3 C 0.000000 -0.001383 0.000494 -0.000013 0.000003 0.000000 4 C 0.000000 -0.047930 0.000867 0.001991 -0.000130 0.000002 5 C 0.000000 0.004819 0.000309 -0.000064 0.000003 0.000000 6 H 0.000000 -0.000124 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000034 0.000004 -0.000009 0.000000 0.000000 8 C -0.000025 0.355335 -0.068574 -0.084862 0.007154 -0.000191 9 C 0.000058 -0.047495 0.002550 -0.001205 -0.000013 -0.000034 10 C -0.003217 -0.010895 0.000031 0.002758 -0.000163 0.000000 11 O 0.004877 0.000058 0.000000 -0.000020 0.000000 0.000000 12 O -0.034765 0.003794 -0.000073 -0.001854 0.000427 -0.000112 13 C 0.375023 -0.000215 0.000000 0.000359 -0.000037 0.000031 14 C -0.039452 0.000007 0.000000 -0.000092 0.000013 -0.000348 15 H 0.004993 0.000006 0.000000 0.000002 -0.000005 0.000005 16 H -0.000092 0.000000 0.000000 0.000001 0.000000 0.000003 17 H -0.005783 0.000037 -0.000001 0.000142 0.000229 0.000126 18 H -0.045882 0.000006 0.000000 -0.000001 0.000001 0.000000 19 H 0.584903 0.000017 0.000000 0.000034 -0.000011 0.000019 20 C 0.000017 4.409914 0.525077 0.251066 -0.011937 0.004438 21 O 0.000000 0.525077 8.087054 -0.079447 0.002125 0.000966 22 O 0.000034 0.251066 -0.079447 8.284825 0.192225 -0.043328 23 C -0.000011 -0.011937 0.002125 0.192225 4.815181 0.368868 24 C 0.000019 0.004438 0.000966 -0.043328 0.368868 5.102003 25 H 0.000000 -0.000031 0.000016 0.002842 -0.029859 0.365209 26 H 0.000153 -0.000144 -0.000012 0.000488 -0.029769 0.372054 27 H -0.000002 0.000038 -0.000011 0.001050 -0.029475 0.373421 28 H 0.000000 -0.005052 0.008146 -0.034070 0.373608 -0.038211 29 H -0.000002 -0.002929 0.004348 -0.034909 0.375013 -0.039817 30 H 0.000000 -0.004112 0.004110 0.000082 -0.000013 0.000000 31 H 0.000000 0.000113 0.000056 0.000001 0.000000 0.000000 32 H 0.000000 0.000025 -0.000001 0.000000 0.000000 0.000000 33 H -0.000001 -0.000041 0.000001 0.000001 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.005221 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.006843 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.034015 4 C 0.000000 0.000000 0.000000 0.000030 -0.000009 0.369579 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.031640 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001388 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001341 8 C 0.000006 -0.000007 -0.000022 -0.000029 0.000043 -0.038454 9 C 0.000000 -0.000002 -0.000001 -0.000004 -0.000027 0.006641 10 C 0.000000 0.000032 0.000001 0.000005 0.000018 -0.000056 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 12 O 0.000000 0.000114 0.000002 0.000001 0.000110 0.000000 13 C 0.000000 0.000149 -0.000002 0.000001 -0.000032 0.000000 14 C 0.000003 0.000029 0.000006 0.000000 0.000111 0.000000 15 H 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000011 0.000000 0.000000 -0.000001 0.000000 17 H -0.000013 0.002498 -0.000008 0.000008 0.000439 0.000000 18 H 0.000000 0.000003 0.000000 0.000000 0.000001 0.000000 19 H 0.000000 0.000153 -0.000002 0.000000 -0.000002 0.000000 20 C -0.000031 -0.000144 0.000038 -0.005052 -0.002929 -0.004112 21 O 0.000016 -0.000012 -0.000011 0.008146 0.004348 0.004110 22 O 0.002842 0.000488 0.001050 -0.034070 -0.034909 0.000082 23 C -0.029859 -0.029769 -0.029475 0.373608 0.375013 -0.000013 24 C 0.365209 0.372054 0.373421 -0.038211 -0.039817 0.000000 25 H 0.563424 -0.027424 -0.026898 -0.000164 -0.000081 0.000000 26 H -0.027424 0.550347 -0.030075 0.004912 -0.005801 0.000000 27 H -0.026898 -0.030075 0.548555 -0.005625 0.005023 0.000000 28 H -0.000164 0.004912 -0.005625 0.579406 -0.045747 0.000001 29 H -0.000081 -0.005801 0.005023 -0.045747 0.584772 0.000000 30 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.578637 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002427 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000110 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000141 31 32 33 1 C 0.005419 -0.042942 0.365697 2 C -0.042419 0.367994 -0.032899 3 C 0.368955 -0.042710 0.006213 4 C -0.041646 0.005617 0.004740 5 C 0.004349 0.004446 -0.029771 6 H -0.000005 0.000006 -0.001319 7 H -0.000110 -0.000112 -0.001419 8 C 0.000500 0.000877 0.008052 9 C 0.000515 0.000269 -0.037031 10 C 0.000029 -0.000015 -0.006390 11 O 0.000000 0.000012 0.009272 12 O -0.000001 0.000001 0.000145 13 C 0.000000 0.000000 -0.000008 14 C 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000002 19 H 0.000000 0.000000 -0.000001 20 C 0.000113 0.000025 -0.000041 21 O 0.000056 -0.000001 0.000001 22 O 0.000001 0.000000 0.000001 23 C 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 H -0.002427 -0.000110 -0.000141 31 H 0.564960 -0.003302 -0.000098 32 H -0.003302 0.572009 -0.002353 33 H -0.000098 -0.002353 0.564645 Mulliken charges: 1 1 C -0.221767 2 C -0.099570 3 C -0.091809 4 C -0.215152 5 C -0.251615 6 H 0.147048 7 H 0.146866 8 C 0.074237 9 C 0.077511 10 C 0.577288 11 O -0.491005 12 O -0.463379 13 C -0.032056 14 C -0.465963 15 H 0.164997 16 H 0.152992 17 H 0.161536 18 H 0.162208 19 H 0.159162 20 C 0.570457 21 O -0.487916 22 O -0.457942 23 C -0.033444 24 C -0.465104 25 H 0.152972 26 H 0.162472 27 H 0.164025 28 H 0.162783 29 H 0.159478 30 H 0.142583 31 H 0.145113 32 H 0.140290 33 H 0.152707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069060 2 C 0.040719 3 C 0.053304 4 C -0.072570 5 C 0.042298 8 C 0.074237 9 C 0.077511 10 C 0.577288 11 O -0.491005 12 O -0.463379 13 C 0.289314 14 C 0.013562 20 C 0.570457 21 O -0.487916 22 O -0.457942 23 C 0.288818 24 C 0.014364 Electronic spatial extent (au): = 4178.5855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4318 Y= -0.1646 Z= 0.0148 Tot= 1.4413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8324 YY= -102.5192 ZZ= -101.1356 XY= -0.6512 XZ= 0.2589 YZ= 9.6519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9967 YY= -6.6901 ZZ= -5.3066 XY= -0.6512 XZ= 0.2589 YZ= 9.6519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6010 YYY= -1.8222 ZZZ= 1.4875 XYY= -23.4781 XXY= -0.3713 XXZ= 3.4174 XZZ= -1.7124 YZZ= 0.4785 YYZ= 3.6305 XYZ= -1.7294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3134.1912 YYYY= -1831.5330 ZZZZ= -522.1148 XXXY= 19.7540 XXXZ= 5.3978 YYYX= -6.2408 YYYZ= 73.0098 ZZZX= 9.9138 ZZZY= 0.9275 XXYY= -734.8971 XXZZ= -598.2082 YYZZ= -412.8344 XXYZ= -0.2103 YYXZ= 6.8885 ZZXY= -3.2011 N-N= 1.254960845696D+03 E-N=-4.388230419891D+03 KE= 7.985118087352D+02 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C13H16O4\BESSELMAN\02-Aug-2018 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C13H16O4\\0,1\C\C,1,1.541 693791\C,2,1.335946884,1,107.1211457\C,3,1.54071511,2,107.114683,1,0.3 627966,0\C,4,1.557047654,3,98.91143492,2,35.61111605,0\H,5,1.09401979, 4,113.1382306,3,62.62439706,0\H,5,1.095356717,4,113.5904108,3,-170.438 7385,0\C,4,1.546487244,3,107.247381,2,-65.84448707,0\C,1,1.544811492,2 ,106.8069672,3,65.63627037,0\C,9,1.478249431,1,120.7452713,2,111.34785 25,0\O,10,1.217743151,9,122.8515441,1,28.13487522,0\O,10,1.347925181,9 ,113.3667056,1,-149.8407582,0\C,12,1.445721122,10,115.673732,9,-179.53 30824,0\C,13,1.517030798,12,107.4708624,10,-177.3548962,0\H,14,1.09464 128,13,110.9285048,12,60.08039073,0\H,14,1.095474349,13,109.8253169,12 ,179.8674708,0\H,14,1.094865312,13,110.9846046,12,-60.35735423,0\H,13, 1.094629047,12,108.7910952,10,-55.79516464,0\H,13,1.095099777,12,108.7 723565,10,61.03357093,0\C,8,1.478988186,9,132.5522497,1,176.9344991,0\ O,20,1.217062839,8,122.4506256,9,-141.9136825,0\O,20,1.346436123,8,113 .4056595,9,40.78449755,0\C,22,1.446074469,20,115.662727,8,-179.5579798 ,0\C,23,1.516996789,22,107.4452103,20,-176.0441674,0\H,24,1.095467438, 23,109.8392348,22,-179.8673936,0\H,24,1.094840766,23,110.9980899,22,-6 0.02811313,0\H,24,1.094671323,23,110.9212193,22,60.35288502,0\H,23,1.0 9453834,22,108.8312795,20,-54.41404929,0\H,23,1.095173571,22,108.68559 94,20,62.42704854,0\H,4,1.089959811,3,116.3612598,2,164.2647082,0\H,3, 1.083654729,2,128.6520079,1,-175.9546778,0\H,2,1.083994286,3,128.41507 27,4,176.5800544,0\H,1,1.089436885,2,116.9304864,3,-164.9735033,0\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-805.8708787\RMSD=4.149e-09\Dipole= 0.1739023,-0.4855166,-0.2357945\Quadrupole=-4.3134076,6.9641965,-2.650 7889,1.2455483,-7.3107132,4.4306541\PG=C01 [X(C13H16O4)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 12 minutes 14.7 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 2 19:57:51 2018.