Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/313500/Gau-4452.inp" -scrdir="/scratch/webmo-13362/313500/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4453. 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 16-Nov-2018 ****************************************** --------------------------------------- #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; ----------------------------------------- C15H22O2 3,5-di-tert-butylsalicylaldehyde ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 O 19 B19 14 A18 15 D17 0 H 20 B20 19 A19 14 D18 0 C 18 B21 19 A20 14 D19 0 O 22 B22 18 A21 19 D20 0 H 22 B23 18 A22 19 D21 0 H 17 B24 18 A23 19 D22 0 C 16 B25 17 A24 18 D23 0 C 26 B26 16 A25 17 D24 0 H 27 B27 26 A26 16 D25 0 H 27 B28 26 A27 16 D26 0 H 27 B29 26 A28 16 D27 0 C 26 B30 27 A29 28 D28 0 H 31 B31 26 A30 27 D29 0 H 31 B32 26 A31 27 D30 0 H 31 B33 26 A32 27 D31 0 C 26 B34 27 A33 28 D32 0 H 35 B35 26 A34 27 D33 0 H 35 B36 26 A35 27 D34 0 H 35 B37 26 A36 27 D35 0 H 15 B38 14 A37 19 D36 0 Variables: B1 1.54397 B2 1.09218 B3 1.09218 B4 1.09705 B5 1.5491 B6 1.09531 B7 1.0967 B8 1.09592 B9 1.5491 B10 1.09531 B11 1.09592 B12 1.0967 B13 1.551 B14 1.40339 B15 1.40585 B16 1.39 B17 1.40224 B18 1.41322 B19 1.34468 B20 0.99292 B21 1.45345 B22 1.23483 B23 1.10768 B24 1.08813 B25 1.5402 B26 1.54043 B27 1.09606 B28 1.09606 B29 1.09562 B30 1.5472 B31 1.09542 B32 1.09689 B33 1.096 B34 1.5472 B35 1.09542 B36 1.096 B37 1.09689 B38 1.08296 A1 112.22943 A2 112.22943 A3 108.26177 A4 107.11358 A5 112.58907 A6 109.98747 A7 110.81199 A8 107.11358 A9 112.58907 A10 110.81199 A11 109.98747 A12 115.38947 A13 117.34568 A14 125.81842 A15 116.08077 A16 121.37496 A17 116.42415 A18 121.32604 A19 107.385 A20 120.50818 A21 125.2885 A22 115.56614 A23 117.77334 A24 120.68688 A25 112.41554 A26 111.92154 A27 111.92154 A28 109.62163 A29 108.12101 A30 111.82872 A31 110.46868 A32 110.98602 A33 108.12101 A34 111.82872 A35 110.98602 A36 110.46868 A37 116.59915 D1 121.45809 D2 -119.27095 D3 177.88476 D4 -175.59607 D5 -55.67586 D6 63.59057 D7 60.65715 D8 175.59607 D9 -63.59057 D10 55.67586 D11 -60.72905 D12 180. D13 180. D14 0. D15 0. D16 0. D17 180. D18 180. D19 180. D20 0. D21 180. D22 180. D23 180. D24 180. D25 -60.87885 D26 60.87885 D27 180. D28 178.22234 D29 -177.64295 D30 -57.8139 D31 62.04195 D32 60.01996 D33 177.64295 D34 -62.04195 D35 57.8139 D36 180. 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 1.543973 3 1 0 1.011007 0.000000 1.957163 4 1 0 -0.527619 0.862411 1.957163 5 1 0 -0.509378 -0.908779 1.887744 6 6 0 -1.479500 -0.054645 -0.455848 7 1 0 -1.581954 -0.136135 -1.543303 8 1 0 -1.977005 -0.924764 -0.010740 9 1 0 -2.019244 0.843552 -0.134963 10 6 0 0.725500 -1.290564 -0.455848 11 1 0 0.709456 -1.420488 -1.543303 12 1 0 1.773361 -1.282231 -0.134963 13 1 0 0.242905 -2.169040 -0.010740 14 6 0 0.685102 1.222288 -0.665022 15 6 0 0.708525 1.264077 -2.067598 16 6 0 1.279309 2.282412 -2.850934 17 6 0 1.867543 3.331880 -2.154738 18 6 0 1.883313 3.360014 -0.752866 19 6 0 1.293035 2.306901 0.006716 20 8 0 1.326822 2.367180 1.349621 21 1 0 1.796965 3.205961 1.597210 22 6 0 2.514726 4.486516 -0.085912 23 8 0 2.598481 4.635943 1.136983 24 1 0 2.946581 5.256987 -0.754373 25 1 0 2.332458 4.161332 -2.683790 26 6 0 1.271030 2.267642 -4.391044 27 6 0 0.571647 1.019875 -4.962751 28 1 0 1.070929 0.093898 -4.655122 29 1 0 -0.478793 0.962529 -4.655122 30 1 0 0.591876 1.055964 -6.057588 31 6 0 0.525876 3.518835 -4.913633 32 1 0 1.000454 4.446392 -4.575467 33 1 0 0.518382 3.530594 -6.010433 34 1 0 -0.513595 3.530190 -4.566390 35 6 0 2.727203 2.284975 -4.913633 36 1 0 3.270759 3.173869 -4.575467 37 1 0 3.279362 1.404209 -4.566390 38 1 0 2.741144 2.284719 -6.010433 39 1 0 0.243435 0.434312 -2.585259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543973 0.000000 3 H 2.202867 1.092182 0.000000 4 H 2.202867 1.092182 1.763838 0.000000 5 H 2.156136 1.097052 1.772645 1.772645 0.000000 6 C 1.549097 2.488210 3.468174 2.751307 2.676398 7 H 2.214249 3.471655 4.358354 3.789721 3.676885 8 H 2.182625 2.679715 3.695409 3.027765 2.399672 9 H 2.192519 2.758215 3.777697 2.569492 3.072736 10 C 1.549097 2.488210 2.751307 3.468174 2.676398 11 H 2.214249 3.471655 3.789721 4.358354 3.676885 12 H 2.192519 2.758215 2.569492 3.777697 3.072736 13 H 2.182625 2.679715 3.027765 3.695409 2.399672 14 C 1.551002 2.615914 2.911366 2.911366 3.533389 15 C 2.524848 3.891444 4.229431 4.229431 4.674325 16 C 3.869607 5.114806 5.329089 5.329089 5.986499 17 C 4.385435 5.316916 5.361232 5.361232 6.322547 18 C 3.924712 4.484643 4.403960 4.403960 5.560610 19 C 2.644575 3.058904 3.034070 3.034070 4.138546 20 O 3.030755 2.720619 2.464221 2.464221 3.793826 21 H 4.007287 3.675609 3.320464 3.320464 4.725961 22 C 5.143934 5.395294 5.154043 5.154043 6.492283 23 O 5.434777 5.330076 4.968374 4.968374 6.400498 24 H 6.073494 6.449856 6.223728 6.223728 7.545933 25 H 5.473553 6.374247 6.371920 6.371920 7.394659 26 C 5.102841 6.479363 6.746077 6.746077 7.258284 27 C 5.098610 6.610929 7.008451 7.008451 7.198444 28 H 4.777643 6.291620 6.613224 6.846042 6.805279 29 H 4.777643 6.291620 6.846042 6.613224 6.805279 30 H 6.177358 7.697344 8.094873 8.094873 8.258406 31 C 6.066510 7.372884 7.734688 7.441390 8.181335 32 H 6.458034 7.630128 7.902263 7.606259 8.528220 33 H 6.989930 8.354811 8.728709 8.467344 9.118417 34 H 5.794648 7.075490 7.572543 7.047978 7.833282 35 C 6.066510 7.372884 7.441390 7.734688 8.181335 36 H 6.458034 7.630128 7.606259 7.902263 8.528220 37 H 5.794648 7.075490 7.047978 7.572543 7.833282 38 H 6.989930 8.354811 8.467344 8.728709 9.118417 39 H 2.632765 4.159139 4.627244 4.627244 4.730578 6 7 8 9 10 6 C 0.000000 7 H 1.095307 0.000000 8 H 1.096695 1.768262 0.000000 9 H 1.095924 1.770433 1.773178 0.000000 10 C 2.527750 2.799930 2.763235 3.491567 0.000000 11 H 2.799930 2.626808 3.132341 3.815115 1.095307 12 H 3.491567 3.815115 3.769411 4.347736 1.095924 13 H 2.763235 3.132341 2.544842 3.769411 1.096695 14 C 2.521866 2.785002 3.482058 2.781706 2.521866 15 C 3.020632 2.735283 4.029114 3.369368 3.020632 16 C 4.336968 3.968135 5.381102 4.508577 4.336968 17 C 5.055440 4.929505 6.123422 5.037696 5.055440 18 C 4.801731 4.985572 5.814820 4.684478 4.801731 19 C 3.671214 4.078793 4.597513 3.623901 3.671214 20 O 4.123154 4.805890 4.858266 3.965046 4.123154 21 H 5.057847 5.696449 5.821619 4.810909 5.057847 22 C 6.059112 6.346313 7.033012 5.816397 6.059112 23 O 6.416280 6.887141 7.292037 6.109292 6.416280 24 H 6.920458 7.086312 7.937804 6.672443 6.920458 25 H 6.104851 5.923813 7.182273 6.036679 6.104851 26 C 5.333311 4.693325 6.318881 5.564905 5.333311 27 C 5.066949 4.203211 5.899124 5.481911 5.066949 28 H 4.915349 4.095622 5.647819 5.526571 4.435083 29 H 4.435083 3.479575 5.232284 4.776922 4.915349 30 H 6.074828 5.150282 6.861982 6.476153 6.074828 31 C 6.055009 5.400082 7.074486 6.039078 6.560641 32 H 6.586407 6.071442 7.651883 6.466614 7.068205 33 H 6.906438 6.149111 7.878673 6.941246 7.357980 34 H 5.539004 4.870564 6.537747 5.396531 6.455353 35 C 6.560641 5.982452 7.514676 6.887826 6.055009 36 H 7.068205 6.610520 8.073076 7.289210 6.586407 37 H 6.455353 5.928247 7.335357 6.930160 5.539004 38 H 7.357980 6.671204 8.279978 7.698013 6.906438 39 H 2.782440 2.177872 3.661364 3.360230 2.782440 11 12 13 14 15 11 H 0.000000 12 H 1.770433 0.000000 13 H 1.768262 1.773178 0.000000 14 C 2.785002 2.781706 3.482058 0.000000 15 C 2.735283 3.369368 4.029114 1.403394 0.000000 16 C 3.968135 4.508577 5.381102 2.501031 1.405851 17 C 4.929505 5.037696 6.123422 2.840387 2.372072 18 C 4.985572 4.684478 5.814820 2.452203 2.738904 19 C 4.078793 3.623901 4.597513 1.413223 2.394141 20 O 4.805890 3.965046 4.858266 2.404448 3.643695 21 H 5.696449 4.810909 5.821619 3.207630 4.287940 22 C 6.346313 5.816397 7.033012 3.786565 4.192082 23 O 6.887141 6.109292 7.292037 4.308281 5.021031 24 H 7.086312 6.672443 7.937804 4.626129 4.762015 25 H 5.923813 6.036679 7.182273 3.927746 3.378008 26 C 4.693325 5.564905 6.318881 3.913991 2.592674 27 C 4.203211 5.481911 5.899124 4.303989 2.908656 28 H 3.479575 4.776922 5.232284 4.164496 2.862855 29 H 4.095622 5.526571 5.647819 4.164496 2.862855 30 H 5.150282 6.476153 6.861982 5.395936 3.997117 31 C 5.982452 6.887826 7.514676 4.832203 3.635549 32 H 6.610520 7.289210 8.073076 5.077979 4.062235 33 H 6.671204 7.698013 8.279978 5.824903 4.551835 34 H 5.928247 6.930160 7.335357 4.688706 3.587870 35 C 5.400082 6.039078 7.074486 4.832203 3.635549 36 H 6.071442 6.466614 7.651883 5.077979 4.062235 37 H 4.870564 5.396531 6.537747 4.688706 3.587870 38 H 6.149111 6.941246 7.878673 5.824903 4.551835 39 H 2.177872 3.360230 3.661364 2.122095 1.082955 16 17 18 19 20 16 C 0.000000 17 C 1.389997 0.000000 18 C 2.434736 1.402243 0.000000 19 C 2.857788 2.460187 1.426337 0.000000 20 O 4.201679 3.674719 2.390785 1.344682 0.000000 21 H 4.572406 3.754724 2.356702 1.895238 0.992919 22 C 3.745621 2.456027 1.453450 2.500366 2.821960 23 O 4.814853 3.615284 2.389767 2.899332 2.609524 24 H 4.002932 2.613691 2.174638 3.466479 3.924461 25 H 2.160417 1.088133 2.138297 3.429014 4.527549 26 C 1.540203 2.547449 3.847663 4.397990 5.741799 27 C 2.560187 3.861302 4.991979 5.183863 6.498582 28 H 2.843960 4.167858 5.153163 5.165215 6.425748 29 H 2.843960 4.167858 5.153163 5.165215 6.425748 30 H 3.501338 4.694610 5.925921 6.231553 7.558187 31 C 2.520145 3.073521 4.379480 5.125149 6.418425 32 H 2.781112 2.802483 4.070865 5.065513 6.287791 33 H 3.481293 4.089757 5.434533 6.188990 7.495166 34 H 2.777453 3.394881 4.507449 5.066917 6.303882 35 C 2.520145 3.073521 4.379480 5.125149 6.418425 36 H 2.781112 2.802483 4.070865 5.065513 6.287791 37 H 2.777453 3.394881 4.507449 5.066917 6.303882 38 H 3.481293 4.089757 5.434533 6.188990 7.495166 39 H 2.135203 3.349474 3.821858 3.365499 4.515860 21 22 23 24 25 21 H 0.000000 22 C 2.233362 0.000000 23 O 1.702670 1.234834 0.000000 24 H 3.325398 1.107684 2.020915 0.000000 25 H 4.418875 2.624488 3.859318 2.302229 0.000000 26 C 6.084097 5.000434 6.158738 4.996902 2.761776 27 C 7.022355 6.291002 7.375009 6.426809 4.261792 28 H 7.021661 6.500563 7.517451 6.737314 4.692721 29 H 7.021661 6.500563 7.517451 6.737314 4.692721 30 H 8.041807 7.150311 8.282787 7.163611 4.904636 31 C 6.641133 5.310256 6.492578 5.116681 2.940874 32 H 6.346262 4.738220 5.934788 4.364084 2.331080 33 H 7.721166 6.324486 7.525568 6.041751 3.841257 34 H 6.590431 5.491809 6.590612 5.430112 3.470236 35 C 6.641133 5.310256 6.492578 5.116681 2.940874 36 H 6.346262 4.738220 5.934788 4.364084 2.331080 37 H 6.590431 5.491809 6.590612 5.430112 3.470236 38 H 7.721166 6.324486 7.525568 6.041751 3.841257 39 H 5.252479 5.275022 6.087284 5.823859 4.273688 26 27 28 29 30 26 C 0.000000 27 C 1.540425 0.000000 28 H 2.198850 1.096061 0.000000 29 H 2.198850 1.096061 1.776558 0.000000 30 H 2.169513 1.095619 1.766910 1.766910 0.000000 31 C 1.547204 2.499862 3.477658 2.758784 2.716381 32 H 2.203218 3.474893 4.353793 3.785739 3.722717 33 H 2.187224 2.721063 3.735379 3.070209 2.476170 34 H 2.193094 2.763428 3.785062 2.569430 3.093143 35 C 1.547204 2.499862 2.758784 3.477658 2.716381 36 H 2.203218 3.474893 3.785739 4.353793 3.722717 37 H 2.193094 2.763428 2.569430 3.785062 3.093143 38 H 2.187224 2.721063 3.070209 3.735379 2.476170 39 H 2.770905 2.470441 2.254986 2.254986 3.544705 31 32 33 34 35 31 C 0.000000 32 H 1.095418 0.000000 33 H 1.096889 1.769239 0.000000 34 H 1.095995 1.769704 1.774891 0.000000 35 C 2.523540 2.787067 2.762866 3.489113 0.000000 36 H 2.787067 2.602614 3.124413 3.801103 1.095418 37 H 3.489113 3.801103 3.772239 4.348140 1.095995 38 H 2.762866 3.124413 2.548112 3.772239 1.096889 39 H 3.874969 4.542113 4.625406 3.752658 3.874969 36 37 38 39 36 H 0.000000 37 H 1.769704 0.000000 38 H 1.769239 1.774891 0.000000 39 H 4.542113 3.752658 4.625406 0.000000 Stoichiometry C15H22O2 Framework group CS[SG(C11H6O2),X(C4H16)] Deg. of freedom 65 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578127 2.552926 0.000000 2 6 0 0.466754 3.689621 0.000000 3 1 0 1.110307 3.659286 0.881919 4 1 0 1.110307 3.659286 -0.881919 5 1 0 -0.067587 4.647746 0.000000 6 6 0 -1.454283 2.739134 -1.263875 7 1 0 -2.279431 2.020542 -1.313404 8 1 0 -1.890943 3.745114 -1.272421 9 1 0 -0.854580 2.623729 -2.173868 10 6 0 -1.454283 2.739134 1.263875 11 1 0 -2.279431 2.020542 1.313404 12 1 0 -0.854580 2.623729 2.173868 13 1 0 -1.890943 3.745114 1.272421 14 6 0 0.003402 1.115070 0.000000 15 6 0 -0.910520 0.050053 0.000000 16 6 0 -0.581192 -1.316680 0.000000 17 6 0 0.775683 -1.618313 0.000000 18 6 0 1.748142 -0.608061 0.000000 19 6 0 1.373386 0.768164 0.000000 20 8 0 2.333069 1.710066 0.000000 21 1 0 3.208535 1.241614 0.000000 22 6 0 3.150242 -0.990987 0.000000 23 8 0 4.103947 -0.206600 0.000000 24 1 0 3.348121 -2.080853 0.000000 25 1 0 1.117685 -2.651303 0.000000 26 6 0 -1.635924 -2.439073 0.000000 27 6 0 -3.075911 -1.891947 0.000000 28 1 0 -3.282674 -1.284033 0.888279 29 1 0 -3.282674 -1.284033 -0.888279 30 1 0 -3.786382 -2.725980 0.000000 31 6 0 -1.454283 -3.315875 -1.261770 32 1 0 -0.458910 -3.771518 -1.301307 33 1 0 -2.191687 -4.127817 -1.274056 34 1 0 -1.586168 -2.722983 -2.174070 35 6 0 -1.454283 -3.315875 1.261770 36 1 0 -0.458910 -3.771518 1.301307 37 1 0 -1.586168 -2.722983 2.174070 38 1 0 -2.191687 -4.127817 1.274056 39 1 0 -1.961148 0.312680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5432140 0.3769694 0.2469334 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A' symmetry. There are 98 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 299 basis functions, 564 primitive gaussians, 299 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1259.0985029212 Hartrees. NAtoms= 39 NActive= 39 NUniq= 29 SFac= 1.81D+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= 299 RedAO= T EigKep= 4.60D-04 NBF= 201 98 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 201 98 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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. 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) = -735.305995943 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 299 NBasis= 299 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 299 NOA= 64 NOB= 64 NVA= 235 NVB= 235 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= 39 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= 5.01D-13 3.33D-08 XBig12= 4.45D+01 1.08D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.01D-13 3.33D-08 XBig12= 7.14D-02 1.61D-01. 3 vectors produced by pass 2 Test12= 5.01D-13 3.33D-08 XBig12= 7.03D-04 1.17D-02. 3 vectors produced by pass 3 Test12= 5.01D-13 3.33D-08 XBig12= 2.02D-06 4.29D-04. 3 vectors produced by pass 4 Test12= 5.01D-13 3.33D-08 XBig12= 5.72D-09 3.99D-05. 3 vectors produced by pass 5 Test12= 5.01D-13 3.33D-08 XBig12= 1.84D-11 1.72D-06. 2 vectors produced by pass 6 Test12= 5.01D-13 3.33D-08 XBig12= 6.86D-14 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 150.8111 Anisotropy = 13.5350 XX= 146.1888 YX= -6.4318 ZX= 0.0000 XY= -1.9193 YY= 158.5567 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 147.6876 Eigenvalues: 144.9111 147.6876 159.8344 2 C Isotropic = 158.9069 Anisotropy = 28.8572 XX= 168.5490 YX= 8.2719 ZX= 0.0000 XY= 15.2097 YY= 163.7799 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 144.3917 Eigenvalues: 144.3917 154.1839 178.1450 3 H Isotropic = 29.9884 Anisotropy = 7.4288 XX= 32.5064 YX= 0.6531 ZX= 3.8353 XY= 1.1633 YY= 29.7487 ZY= 2.1698 XZ= 3.0640 YZ= 2.0006 ZZ= 27.7100 Eigenvalues: 25.3975 29.6267 34.9409 4 H Isotropic = 29.9884 Anisotropy = 7.4288 XX= 32.5064 YX= 0.6531 ZX= -3.8353 XY= 1.1633 YY= 29.7487 ZY= -2.1698 XZ= -3.0640 YZ= -2.0006 ZZ= 27.7100 Eigenvalues: 25.3975 29.6267 34.9409 5 H Isotropic = 31.2988 Anisotropy = 7.7356 XX= 30.2355 YX= 0.2547 ZX= 0.0000 XY= -0.3795 YY= 36.4552 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.2057 Eigenvalues: 27.2057 30.2349 36.4559 6 C Isotropic = 155.3208 Anisotropy = 41.1787 XX= 151.7114 YX= -0.7340 ZX= 21.3191 XY= -3.9626 YY= 150.7881 ZY= -5.4009 XZ= 25.4740 YZ= -5.7143 ZZ= 163.4628 Eigenvalues: 133.3178 149.8713 182.7732 7 H Isotropic = 30.6766 Anisotropy = 6.9521 XX= 31.9307 YX= 3.1769 ZX= 2.2034 XY= 2.1886 YY= 31.4827 ZY= -0.5368 XZ= 4.8347 YZ= -0.5081 ZZ= 28.6164 Eigenvalues: 25.7179 31.0005 35.3113 8 H Isotropic = 31.0679 Anisotropy = 8.4319 XX= 30.6625 YX= -3.0537 ZX= 2.0911 XY= -2.7433 YY= 33.2816 ZY= -1.5452 XZ= 2.7198 YZ= -3.3594 ZZ= 29.2595 Eigenvalues: 27.4387 29.0758 36.6891 9 H Isotropic = 30.7450 Anisotropy = 7.1232 XX= 28.6346 YX= 0.1583 ZX= 0.4920 XY= 0.0713 YY= 28.2824 ZY= -0.2358 XZ= -0.4697 YZ= -2.0160 ZZ= 35.3180 Eigenvalues: 28.0826 28.6586 35.4938 10 C Isotropic = 155.3208 Anisotropy = 41.1787 XX= 151.7114 YX= -0.7340 ZX= -21.3191 XY= -3.9626 YY= 150.7881 ZY= 5.4009 XZ= -25.4740 YZ= 5.7143 ZZ= 163.4628 Eigenvalues: 133.3178 149.8713 182.7732 11 H Isotropic = 30.6766 Anisotropy = 6.9521 XX= 31.9307 YX= 3.1769 ZX= -2.2034 XY= 2.1886 YY= 31.4827 ZY= 0.5368 XZ= -4.8347 YZ= 0.5081 ZZ= 28.6164 Eigenvalues: 25.7179 31.0005 35.3113 12 H Isotropic = 30.7450 Anisotropy = 7.1232 XX= 28.6346 YX= 0.1583 ZX= -0.4920 XY= 0.0713 YY= 28.2824 ZY= 0.2358 XZ= 0.4697 YZ= 2.0160 ZZ= 35.3180 Eigenvalues: 28.0826 28.6586 35.4938 13 H Isotropic = 31.0679 Anisotropy = 8.4319 XX= 30.6625 YX= -3.0537 ZX= -2.0911 XY= -2.7433 YY= 33.2816 ZY= 1.5452 XZ= -2.7198 YZ= 3.3594 ZZ= 29.2595 Eigenvalues: 27.4387 29.0758 36.6891 14 C Isotropic = 60.0238 Anisotropy = 150.8022 XX= 10.8413 YX= -6.5024 ZX= 0.0000 XY= 15.9493 YY= 8.6714 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.5586 Eigenvalues: 4.9099 14.6028 160.5586 15 C Isotropic = 59.6587 Anisotropy = 167.1326 XX= -23.2116 YX= 32.9888 ZX= 0.0000 XY= 16.8919 YY= 31.1072 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 171.0804 Eigenvalues: -32.9257 40.8213 171.0804 16 C Isotropic = 57.7992 Anisotropy = 167.0548 XX= 9.5571 YX= -11.2249 ZX= 0.0000 XY= -18.4584 YY= -5.3285 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 169.1691 Eigenvalues: -14.4890 18.7176 169.1691 17 C Isotropic = 62.8363 Anisotropy = 161.5534 XX= 38.6920 YX= 18.3806 ZX= 0.0000 XY= 0.9248 YY= -20.7216 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 170.5386 Eigenvalues: -22.2505 40.2209 170.5386 18 C Isotropic = 74.8020 Anisotropy = 150.8575 XX= 16.9393 YX= -8.1002 ZX= 0.0000 XY= -3.8261 YY= 32.0929 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 175.3736 Eigenvalues: 14.8742 34.1581 175.3736 19 C Isotropic = 36.2851 Anisotropy = 120.1472 XX= 0.8077 YX= -10.3779 ZX= 0.0000 XY= -16.6724 YY= -8.3357 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 116.3832 Eigenvalues: -18.0409 10.5129 116.3832 20 O Isotropic = 210.9732 Anisotropy = 172.6608 XX= 141.5901 YX= 74.5858 ZX= 0.0000 XY= 15.3121 YY= 165.2492 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 326.0804 Eigenvalues: 106.9401 199.8991 326.0804 21 H Isotropic = 21.0173 Anisotropy = 21.8355 XX= 31.5159 YX= -7.4747 ZX= 0.0000 XY= -6.0758 YY= 24.2634 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 7.2725 Eigenvalues: 7.2725 20.2050 35.5743 22 C Isotropic = 3.2924 Anisotropy = 129.9665 XX= -16.0828 YX= 15.4183 ZX= 0.0000 XY= 23.6023 YY= -63.9767 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 89.9368 Eigenvalues: -70.9184 -9.1411 89.9368 23 O Isotropic = -173.0682 Anisotropy = 795.5545 XX= -482.5450 YX= -188.9353 ZX= 0.0000 XY= -119.2761 YY= -393.9611 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 357.3014 Eigenvalues: -598.5976 -277.9086 357.3014 24 H Isotropic = 22.5007 Anisotropy = 4.6259 XX= 25.5155 YX= 0.9038 ZX= 0.0000 XY= -1.7663 YY= 22.8967 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.0899 Eigenvalues: 19.0899 22.8275 25.5847 25 H Isotropic = 25.0657 Anisotropy = 8.5655 XX= 29.9713 YX= 1.6960 ZX= 0.0000 XY= 3.1117 YY= 23.5958 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6299 Eigenvalues: 21.6299 22.7911 30.7760 26 C Isotropic = 153.3474 Anisotropy = 10.3077 XX= 155.8104 YX= 3.6303 ZX= 0.0000 XY= 8.1267 YY= 152.3812 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 151.8508 Eigenvalues: 147.9723 151.8508 160.2192 27 C Isotropic = 161.1265 Anisotropy = 30.0930 XX= 175.2562 YX= -16.1729 ZX= 0.0000 XY= -7.7031 YY= 157.1653 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 150.9581 Eigenvalues: 150.9581 151.2329 181.1885 28 H Isotropic = 30.6429 Anisotropy = 7.3424 XX= 30.8563 YX= -2.1807 ZX= -3.2031 XY= -1.1715 YY= 31.8934 ZY= 2.6867 XZ= -3.1984 YZ= 2.1479 ZZ= 29.1790 Eigenvalues: 26.5212 29.8696 35.5378 29 H Isotropic = 30.6429 Anisotropy = 7.3424 XX= 30.8563 YX= -2.1807 ZX= 3.2031 XY= -1.1715 YY= 31.8934 ZY= -2.6867 XZ= 3.1984 YZ= -2.1479 ZZ= 29.1790 Eigenvalues: 26.5212 29.8696 35.5378 30 H Isotropic = 31.0287 Anisotropy = 7.6972 XX= 34.9797 YX= 2.8168 ZX= 0.0000 XY= 2.1091 YY= 31.0214 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.0850 Eigenvalues: 27.0850 29.8410 36.1602 31 C Isotropic = 157.0219 Anisotropy = 40.2658 XX= 147.9621 YX= 1.7107 ZX= -3.9336 XY= -0.7084 YY= 156.1170 ZY= 20.3743 XZ= -4.0153 YZ= 22.4474 ZZ= 166.9867 Eigenvalues: 138.5875 148.6125 183.8658 32 H Isotropic = 30.6211 Anisotropy = 7.5091 XX= 32.5200 YX= -1.9683 ZX= -0.8781 XY= -2.8734 YY= 30.6318 ZY= 2.0828 XZ= -1.9249 YZ= 4.5735 ZZ= 28.7115 Eigenvalues: 26.1862 30.0499 35.6272 33 H Isotropic = 30.9318 Anisotropy = 8.8906 XX= 30.0172 YX= 2.7058 ZX= 0.5146 XY= 3.1400 YY= 33.6696 ZY= 2.5193 XZ= 1.7476 YZ= 4.1764 ZZ= 29.1085 Eigenvalues: 27.2533 28.6832 36.8588 34 H Isotropic = 30.9574 Anisotropy = 7.5426 XX= 27.7931 YX= -0.0680 ZX= -0.1734 XY= -0.1923 YY= 29.2208 ZY= 0.5443 XZ= 1.5543 YZ= 0.8464 ZZ= 35.8584 Eigenvalues: 27.7099 29.1765 35.9858 35 C Isotropic = 157.0219 Anisotropy = 40.2658 XX= 147.9621 YX= 1.7107 ZX= 3.9336 XY= -0.7084 YY= 156.1170 ZY= -20.3743 XZ= 4.0153 YZ= -22.4474 ZZ= 166.9867 Eigenvalues: 138.5875 148.6125 183.8658 36 H Isotropic = 30.6211 Anisotropy = 7.5091 XX= 32.5200 YX= -1.9683 ZX= 0.8781 XY= -2.8734 YY= 30.6318 ZY= -2.0828 XZ= 1.9249 YZ= -4.5735 ZZ= 28.7115 Eigenvalues: 26.1862 30.0499 35.6272 37 H Isotropic = 30.9574 Anisotropy = 7.5426 XX= 27.7931 YX= -0.0680 ZX= 0.1734 XY= -0.1923 YY= 29.2208 ZY= -0.5443 XZ= -1.5543 YZ= -0.8464 ZZ= 35.8584 Eigenvalues: 27.7099 29.1765 35.9858 38 H Isotropic = 30.9318 Anisotropy = 8.8906 XX= 30.0172 YX= 2.7058 ZX= -0.5146 XY= 3.1400 YY= 33.6696 ZY= -2.5193 XZ= -1.7476 YZ= -4.1764 ZZ= 29.1085 Eigenvalues: 27.2533 28.6832 36.8588 39 H Isotropic = 24.6740 Anisotropy = 15.8757 XX= 20.6319 YX= 3.7548 ZX= 0.0000 XY= 4.5931 YY= 34.0666 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3234 Eigenvalues: 19.3234 19.4407 35.2578 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16716 -19.15845 -10.28375 -10.26402 -10.21105 Alpha occ. eigenvalues -- -10.20608 -10.20411 -10.20141 -10.19965 -10.19893 Alpha occ. eigenvalues -- -10.19699 -10.18101 -10.18013 -10.18012 -10.17367 Alpha occ. eigenvalues -- -10.17367 -10.16146 -1.06762 -1.03955 -0.86969 Alpha occ. eigenvalues -- -0.82576 -0.81126 -0.75934 -0.73329 -0.69400 Alpha occ. eigenvalues -- -0.68929 -0.68318 -0.67804 -0.64980 -0.62135 Alpha occ. eigenvalues -- -0.60600 -0.56961 -0.53360 -0.52233 -0.49755 Alpha occ. eigenvalues -- -0.47679 -0.46953 -0.45557 -0.44513 -0.43963 Alpha occ. eigenvalues -- -0.43783 -0.43109 -0.42921 -0.42055 -0.41644 Alpha occ. eigenvalues -- -0.39769 -0.39234 -0.38660 -0.38405 -0.37876 Alpha occ. eigenvalues -- -0.37448 -0.37156 -0.36167 -0.35896 -0.34770 Alpha occ. eigenvalues -- -0.34607 -0.33271 -0.33091 -0.31789 -0.31750 Alpha occ. eigenvalues -- -0.31323 -0.26588 -0.25669 -0.21978 Alpha virt. eigenvalues -- -0.06498 0.00093 0.03715 0.06977 0.08970 Alpha virt. eigenvalues -- 0.10628 0.11538 0.12240 0.12514 0.13127 Alpha virt. eigenvalues -- 0.14039 0.14943 0.15112 0.15510 0.16113 Alpha virt. eigenvalues -- 0.16426 0.16947 0.17796 0.18191 0.18954 Alpha virt. eigenvalues -- 0.19711 0.20491 0.20787 0.20805 0.21532 Alpha virt. eigenvalues -- 0.21545 0.22276 0.22857 0.23582 0.23674 Alpha virt. eigenvalues -- 0.25478 0.25572 0.26959 0.27289 0.28027 Alpha virt. eigenvalues -- 0.32441 0.33383 0.36305 0.37202 0.38766 Alpha virt. eigenvalues -- 0.40262 0.48075 0.49004 0.49102 0.49324 Alpha virt. eigenvalues -- 0.49834 0.50387 0.51059 0.52250 0.52655 Alpha virt. eigenvalues -- 0.53368 0.54596 0.54711 0.55417 0.57939 Alpha virt. eigenvalues -- 0.58842 0.59823 0.60606 0.61366 0.62907 Alpha virt. eigenvalues -- 0.63527 0.64248 0.64765 0.65873 0.68407 Alpha virt. eigenvalues -- 0.69491 0.69954 0.70983 0.71487 0.73087 Alpha virt. eigenvalues -- 0.73760 0.75058 0.77031 0.80078 0.80288 Alpha virt. eigenvalues -- 0.80329 0.81523 0.82428 0.83036 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0.000867 0.000941 -0.000204 16 C -0.053781 -0.008650 0.005419 -0.002050 -0.053781 -0.008650 17 C -0.007481 0.004280 0.000114 0.000016 -0.007481 0.004280 18 C 0.000320 0.000081 -0.000001 -0.000049 0.000320 0.000081 19 C 0.000006 0.000000 0.000000 -0.000010 0.000006 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.000003 -0.000007 0.000000 0.000000 -0.000003 -0.000007 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000003 0.000000 0.000000 -0.000002 -0.000003 25 H 0.000903 0.003190 -0.000147 0.000047 0.000903 0.003190 26 C 0.375787 -0.027029 -0.029425 -0.028841 0.375787 -0.027029 27 C -0.063683 0.005767 -0.005508 -0.005036 -0.063683 0.005767 28 H 0.005935 -0.000194 -0.000055 -0.000059 -0.005164 -0.000032 29 H -0.005164 -0.000032 -0.000061 0.004360 0.005935 -0.000194 30 H -0.005579 -0.000037 0.004297 -0.000125 -0.005579 -0.000037 31 C 5.161655 0.365239 0.361076 0.367082 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0.347200 16 C -0.002050 0.005419 -0.038787 17 C 0.000016 0.000114 0.007994 18 C -0.000049 -0.000001 0.000151 19 C -0.000010 0.000000 0.006450 20 O 0.000000 0.000000 -0.000059 21 H 0.000000 0.000000 0.000004 22 C 0.000000 0.000000 -0.000001 23 O 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000047 -0.000147 -0.000206 26 C -0.028841 -0.029425 -0.016622 27 C -0.005036 -0.005508 0.009931 28 H 0.004360 -0.000061 0.001677 29 H -0.000059 -0.000055 0.001677 30 H -0.000125 0.004297 -0.000179 31 C 0.005698 -0.003898 0.000261 32 H -0.000046 -0.000134 -0.000006 33 H -0.000062 0.003056 -0.000013 34 H -0.000189 -0.000062 -0.000045 35 C 0.367082 0.361076 0.000261 36 H -0.029839 -0.029799 -0.000006 37 H 0.569011 -0.029136 -0.000045 38 H -0.029136 0.583490 -0.000013 39 H -0.000045 -0.000013 0.603044 Mulliken charges: 1 1 C 0.013420 2 C -0.427969 3 H 0.154210 4 H 0.154210 5 H 0.125261 6 C -0.438031 7 H 0.137265 8 H 0.141003 9 H 0.148736 10 C -0.438031 11 H 0.137265 12 H 0.148736 13 H 0.141003 14 C 0.175436 15 C -0.279584 16 C 0.192720 17 C -0.275265 18 C 0.075933 19 C 0.224277 20 O -0.654399 21 H 0.443709 22 C 0.198726 23 O -0.473689 24 H 0.126064 25 H 0.133998 26 C 0.017485 27 C -0.460202 28 H 0.146651 29 H 0.146651 30 H 0.144818 31 C -0.438680 32 H 0.141191 33 H 0.140827 34 H 0.148412 35 C -0.438680 36 H 0.141191 37 H 0.148412 38 H 0.140827 39 H 0.136094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013420 2 C 0.005711 6 C -0.011027 10 C -0.011027 14 C 0.175436 15 C -0.143490 16 C 0.192720 17 C -0.141266 18 C 0.075933 19 C 0.224277 20 O -0.210691 22 C 0.324790 23 O -0.473689 26 C 0.017485 27 C -0.022083 31 C -0.008250 35 C -0.008250 Electronic spatial extent (au): = 4685.4764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7256 Y= -1.8761 Z= 0.0000 Tot= 3.3089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.3412 YY= -99.7514 ZZ= -105.2279 XY= -3.3764 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5677 YY= 6.0221 ZZ= 0.5456 XY= -3.3764 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.1211 YYY= -8.3816 ZZZ= 0.0000 XYY= 5.9275 XXY= -8.9253 XXZ= 0.0000 XZZ= 9.9555 YZZ= 4.6501 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2714.5167 YYYY= -3356.2708 ZZZZ= -464.4515 XXXY= -209.6395 XXXZ= 0.0000 YYYX= -252.4307 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -928.4454 XXZZ= -480.5836 YYZZ= -655.0394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -70.1512 N-N= 1.259098502921D+03 E-N=-4.224812813511D+03 KE= 7.282628322310D+02 Symmetry A' KE= 6.272694491776D+02 Symmetry A" KE= 1.009933830534D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C15H22O2\BESSELMAN\16-Nov-2018 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C15H22O2 3,5-di-tert-buty lsalicylaldehyde\\0,1\C\C,1,1.543972742\H,2,1.092182127,1,112.2294329\ H,2,1.092182127,1,112.2294329,3,121.4580905,0\H,2,1.097052332,1,108.26 17673,3,-119.2709548,0\C,1,1.549097405,2,107.1135834,3,177.8847609,0\H ,6,1.095306718,1,112.5890728,2,-175.5960673,0\H,6,1.096695377,1,109.98 7474,2,-55.67586041,0\H,6,1.095923931,1,110.8119904,2,63.59057092,0\C, 1,1.549097405,2,107.1135834,3,60.65714865,0\H,10,1.095306718,1,112.589 0728,2,175.5960673,0\H,10,1.095923931,1,110.8119904,2,-63.59057092,0\H ,10,1.096695377,1,109.987474,2,55.67586041,0\C,1,1.551001565,2,115.389 4691,3,-60.72904524,0\C,14,1.403393969,1,117.3456848,2,180.,0\C,15,1.4 05850641,14,125.8184179,1,180.,0\C,16,1.389997206,15,116.0807726,14,0. ,0\C,17,1.402243064,16,121.3749599,15,0.,0\C,14,1.413223242,15,116.424 1529,16,0.,0\O,19,1.34468243,14,121.3260371,15,180.,0\H,20,0.992918926 ,19,107.3850014,14,180.,0\C,18,1.453449941,19,120.5081841,14,180.,0\O, 22,1.23483448,18,125.2885015,19,0.,0\H,22,1.107684069,18,115.5661445,1 9,180.,0\H,17,1.08813313,18,117.7733403,19,180.,0\C,16,1.540203116,17, 120.6868849,18,180.,0\C,26,1.540425078,16,112.4155367,17,180.,0\H,27,1 .096061108,26,111.9215442,16,-60.87885148,0\H,27,1.096061108,26,111.92 15442,16,60.87885148,0\H,27,1.095618586,26,109.621627,16,180.,0\C,26,1 .54720352,27,108.1210144,28,178.2223386,0\H,31,1.095418243,26,111.8287 176,27,-177.6429463,0\H,31,1.096888972,26,110.4686837,27,-57.81390036, 0\H,31,1.095995377,26,110.9860169,27,62.04195044,0\C,26,1.54720352,27, 108.1210144,28,60.01995843,0\H,35,1.095418243,26,111.8287176,27,177.64 29463,0\H,35,1.095995377,26,110.9860169,27,-62.04195044,0\H,35,1.09688 8972,26,110.4686837,27,57.81390036,0\H,15,1.082955279,14,116.5991476,1 9,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-735.3059959\RMSD=6.9 59e-09\Dipole=-0.1417609,-0.2529153,-1.2691173\Quadrupole=0.7641547,1. 5467878,-2.3109425,0.6396203,-2.3833319,-4.2520968\PG=CS [SG(C11H6O2), X(C4H16)]\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 6 minutes 51.4 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 16 08:16:38 2018.