Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385350/Gau-555977.inp" -scrdir="/scratch/webmo-1704971/385350/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 555978. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 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 5-hydroxy-5,5-diphenylpentan-2-one conformer 3 ------------------------------------------------------- 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 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 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 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 19 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 H 30 B30 29 A29 28 D28 0 H 29 B31 28 A30 27 D29 0 H 28 B32 27 A31 26 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 30 D32 0 O 1 B35 2 A34 3 D33 0 H 36 B36 1 A35 2 D34 0 Variables: B1 1.54502 B2 1.52403 B3 1.51786 B4 1.51546 B5 1.0884 B6 1.09429 B7 1.093 B8 1.2122 B9 1.09536 B10 1.09547 B11 1.0929 B12 1.09141 B13 1.53788 B14 1.39466 B15 1.39439 B16 1.38781 B17 1.39317 B18 1.38743 B19 1.08302 B20 1.08377 B21 1.08351 B22 1.0837 B23 1.08162 B24 1.53322 B25 1.39392 B26 1.39349 B27 1.38901 B28 1.39229 B29 1.38892 B30 1.08395 B31 1.08373 B32 1.08353 B33 1.08395 B34 1.08082 B35 1.44283 B36 0.96419 A1 113.53904 A2 113.60938 A3 116.24271 A4 109.9875 A5 109.5432 A6 110.95917 A7 122.34503 A8 111.41444 A9 110.49851 A10 108.82975 A11 109.96937 A12 112.69009 A13 123.45 A14 120.75286 A15 120.36239 A16 119.39177 A17 120.18375 A18 119.82678 A19 120.08758 A20 120.3141 A21 119.48306 A22 120.61684 A23 110.43245 A24 121.69208 A25 120.5417 A26 120.45752 A27 119.34594 A28 120.18112 A29 119.22133 A30 120.13486 A31 120.38158 A32 119.4932 A33 119.35089 A34 108.5676 A35 107.56837 D1 174.85919 D2 175.3837 D3 172.16226 D4 -67.73985 D5 50.09045 D6 -4.36864 D7 -62.77314 D8 53.58703 D9 121.54076 D10 -122.55174 D11 -176.45393 D12 -8.23555 D13 179.52125 D14 -0.1334 D15 0.08753 D16 0.11772 D17 179.67803 D18 179.8206 D19 -179.94277 D20 -179.94719 D21 -179.82306 D22 60.30891 D23 -113.86013 D24 179.01668 D25 -0.06934 D26 0.21183 D27 -0.07081 D28 178.83189 D29 179.49816 D30 179.93197 D31 179.88578 D32 179.64822 D33 -56.44623 D34 -76.22497 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 1.545021 3 6 0 1.397212 0.000000 2.153678 4 6 0 1.401309 0.124622 3.666413 5 6 0 2.753180 0.022063 4.343570 6 1 0 2.658681 0.261515 5.401090 7 1 0 3.139540 -0.996214 4.237249 8 1 0 3.478851 0.688792 3.870799 9 8 0 0.385365 0.292212 4.306107 10 1 0 1.950186 -0.906752 1.885676 11 1 0 1.992163 0.825768 1.748471 12 1 0 -0.541104 0.881594 1.897762 13 1 0 -0.551936 -0.864642 1.917756 14 6 0 -1.416141 0.087758 -0.593232 15 6 0 -2.577746 -0.007264 0.172754 16 6 0 -3.834669 0.089970 -0.423088 17 6 0 -3.948672 0.286266 -1.792211 18 6 0 -2.795171 0.383622 -2.567374 19 6 0 -1.545225 0.282440 -1.973772 20 1 0 -0.652389 0.353737 -2.582619 21 1 0 -2.871106 0.534002 -3.637970 22 1 0 -4.925747 0.362634 -2.254262 23 1 0 -4.723750 0.014092 0.191869 24 1 0 -2.521462 -0.154795 1.242786 25 6 0 0.711661 -1.248126 -0.535253 26 6 0 1.910892 -1.161483 -1.240486 27 6 0 2.547787 -2.313145 -1.698586 28 6 0 1.997177 -3.565397 -1.457694 29 6 0 0.798024 -3.660118 -0.756601 30 6 0 0.161993 -2.511854 -0.302677 31 1 0 -0.780580 -2.602425 0.224870 32 1 0 0.352883 -4.630152 -0.568560 33 1 0 2.492884 -4.460019 -1.815415 34 1 0 3.478770 -2.225908 -2.246868 35 1 0 2.343771 -0.189851 -1.432133 36 8 0 0.755969 1.139819 -0.459430 37 1 0 0.202963 1.921273 -0.344619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545021 0.000000 3 C 2.567203 1.524029 0.000000 4 C 3.927058 2.545487 1.517865 0.000000 5 C 5.142673 3.925858 2.575803 1.515459 0.000000 6 H 6.025675 4.691082 3.493620 2.146819 1.088401 7 H 5.366883 4.254086 2.892995 2.145594 1.094287 8 H 5.249755 4.241001 2.784989 2.162462 1.092995 9 O 4.333180 2.803121 2.396283 1.212204 2.383471 10 H 2.860279 2.177492 1.095356 2.129794 2.747497 11 H 2.776284 2.166102 1.095469 2.125845 2.821282 12 H 2.161365 1.092898 2.144707 2.733881 4.192026 13 H 2.174862 1.091407 2.145330 2.802073 4.194593 14 C 1.537882 2.566181 3.932960 5.107246 6.462164 15 C 2.583538 2.920264 4.441216 5.296785 6.768703 16 C 3.858987 4.311175 5.832700 6.643846 8.131752 17 C 4.345800 5.177941 6.650598 7.644933 9.090238 18 C 3.814650 4.987177 6.325469 7.519150 8.869953 19 C 2.522552 3.853492 5.076766 6.365427 7.645449 20 H 2.687129 4.193823 5.172862 6.581836 7.725283 21 H 4.665108 5.949101 7.214353 8.472021 9.777508 22 H 5.429198 6.231295 7.716298 8.668488 10.129822 23 H 4.727666 4.913760 6.427680 7.042800 8.552261 24 H 2.815360 2.544225 4.026126 4.619543 6.121111 25 C 1.533224 2.528205 3.042720 4.473706 5.439126 26 C 2.557217 3.572058 3.623984 5.098176 5.769914 27 C 3.837584 4.728937 4.638362 6.003360 6.480975 28 C 4.338853 5.071200 5.110188 6.342536 6.862658 29 C 3.821747 4.396677 4.714362 5.852457 6.587323 30 C 2.535205 3.122441 3.724091 4.923473 5.892588 31 H 2.726259 3.020715 3.903293 4.903228 6.028191 32 H 4.678258 5.101966 5.471701 6.453067 7.178687 33 H 5.422359 6.115453 6.070088 7.229171 7.621674 34 H 4.701587 5.606686 5.352789 6.693857 7.000980 35 H 2.753236 3.793778 3.713497 5.194448 5.794071 36 O 1.442827 2.426623 2.922107 4.297635 5.320436 37 H 1.962459 2.702448 3.370313 4.555477 5.664779 6 7 8 9 10 6 H 0.000000 7 H 1.779785 0.000000 8 H 1.788025 1.757459 0.000000 9 O 2.523470 3.041424 3.149036 0.000000 10 H 3.771598 2.636752 2.970403 3.121645 0.000000 11 H 3.755564 3.290914 2.594858 3.067244 1.738452 12 H 4.785022 4.748316 4.482197 2.646855 3.066733 13 H 4.869283 4.361691 4.740758 2.814438 2.502682 14 C 7.250260 6.727761 6.652050 5.224055 4.297231 15 C 7.404588 7.084172 7.130386 5.094538 4.923956 16 C 8.724338 8.458021 8.501978 6.341520 6.307804 17 C 9.767360 9.393715 9.348787 7.481537 7.053132 18 C 9.656906 9.133872 8.994807 7.574225 6.634238 19 C 8.488926 7.884083 7.717868 6.569943 5.341106 20 H 8.643570 7.919072 7.669812 6.966725 5.322395 21 H 10.599878 10.024395 9.835016 8.589029 7.472034 22 H 10.776744 10.441984 10.404808 8.441049 8.125816 23 H 9.038667 8.900402 9.015122 6.565620 6.946824 24 H 6.655727 6.459237 6.604685 4.246575 4.579780 25 C 6.427291 5.360488 5.551782 5.090960 2.740689 26 C 6.833348 5.616268 5.657495 5.933393 3.136769 27 C 7.552919 6.108897 6.395042 6.893496 3.896409 28 C 7.881990 6.351226 6.977559 7.120427 4.271852 29 C 7.533818 6.125163 6.892945 6.436008 3.986242 30 C 6.816010 5.636832 6.218005 5.399404 3.250058 31 H 6.842801 5.834933 6.501359 5.137591 3.618102 32 H 8.054926 6.638280 7.600708 6.927705 4.736914 33 H 8.625447 7.003632 7.734043 8.031088 5.159293 34 H 8.084002 6.608404 6.776528 7.671477 4.599419 35 H 6.855351 5.781467 5.493770 6.082362 3.417120 36 O 6.223940 5.683559 5.135017 4.854495 3.333786 37 H 6.465178 6.174847 5.479070 4.931162 4.003090 11 12 13 14 15 11 H 0.000000 12 H 2.538276 0.000000 13 H 3.059180 1.746383 0.000000 14 C 4.200567 2.756976 2.821166 0.000000 15 C 4.905190 2.813117 2.807852 1.394665 0.000000 16 C 6.261712 4.106164 4.143328 2.424506 1.394395 17 C 6.936930 5.057848 5.160064 2.809033 2.413853 18 C 6.460694 5.026552 5.167848 2.426209 2.776394 19 C 5.163662 4.044258 4.176890 1.400162 2.399500 20 H 5.096548 4.512741 4.663466 2.147492 3.380739 21 H 7.262937 6.016150 6.180683 3.403893 3.860135 22 H 8.005863 6.060834 6.167833 3.892546 3.397108 23 H 6.941564 4.599691 4.599445 3.400307 2.146196 24 H 4.646508 2.329144 2.199660 2.156741 1.081620 25 C 3.340077 3.467663 2.785855 2.513064 3.586253 26 C 3.590213 4.476052 4.015984 3.612297 4.845342 27 C 4.695071 5.716758 4.978390 4.764332 5.923688 28 C 5.437081 6.121901 5.018537 5.073812 6.020680 29 C 5.274895 5.428263 4.097470 4.356121 5.059927 30 C 4.323939 4.105090 2.855403 3.054981 3.742349 31 H 4.664973 3.872248 2.436808 2.882762 3.157117 32 H 6.150035 6.104203 4.602122 5.038723 5.523516 33 H 6.394650 7.178133 6.011175 6.120170 7.034993 34 H 5.242657 6.556974 5.953463 5.661070 6.889001 35 H 3.357283 4.534170 4.479086 3.862351 5.179800 36 O 2.549829 2.702856 3.373350 2.417187 3.581774 37 H 2.963510 2.581248 3.667361 2.458675 3.423342 16 17 18 19 20 16 C 0.000000 17 C 1.387814 0.000000 18 C 2.400989 1.393169 0.000000 19 C 2.771862 2.410298 1.387431 0.000000 20 H 3.854873 3.390395 2.143044 1.083020 0.000000 21 H 3.385422 2.151592 1.083770 2.142615 2.463527 22 H 2.148952 1.083513 2.153564 3.393087 4.285964 23 H 1.083695 2.147417 3.386649 3.855520 4.938534 24 H 2.135312 3.382701 3.857735 3.389758 4.287862 25 C 4.740485 5.064880 4.369209 3.083100 2.935695 26 C 5.936812 6.060930 5.127865 3.816722 3.266133 27 C 6.938126 6.997834 6.047688 4.854434 4.258509 28 C 6.960067 7.092272 6.308148 5.255549 4.862640 29 C 5.969608 6.259198 5.704539 4.745112 4.642098 30 C 4.770460 5.190930 4.717780 3.676307 3.751395 31 H 4.122657 4.738139 4.557596 3.706907 4.078888 32 H 6.311600 6.646192 6.248474 5.450780 5.468652 33 H 7.917000 8.001337 7.210396 6.230756 5.801171 34 H 7.885166 7.853956 6.802551 5.622003 4.881984 35 H 6.266545 6.320695 5.293993 3.954835 3.255162 36 O 4.709295 4.963718 4.198315 2.885104 2.666332 37 H 4.434219 4.690932 4.036560 2.897598 2.863117 21 22 23 24 25 21 H 0.000000 22 H 2.483056 0.000000 23 H 4.286055 2.479080 0.000000 24 H 4.941505 4.275238 2.446021 0.000000 25 C 5.063502 6.109821 5.627219 3.848361 0.000000 26 C 5.611604 7.077451 6.888548 5.179365 1.393921 27 C 6.421203 7.957530 7.865437 6.245593 2.420530 28 C 6.727470 7.999426 7.791319 6.272392 2.805921 29 C 6.273392 7.154514 6.699955 5.225306 2.423666 30 C 5.440690 6.160882 5.522270 3.891673 1.397582 31 H 5.397130 5.667459 4.732425 3.171391 2.153763 32 H 6.817908 7.458783 6.922388 5.618866 3.401166 33 H 7.552108 8.859269 8.725059 7.282254 3.889451 34 H 7.062095 8.794118 8.845698 7.243617 3.397436 35 H 5.708294 7.336691 7.254573 5.552199 2.141990 36 O 4.860638 6.008938 5.631942 3.913453 2.389559 37 H 4.713871 5.690322 5.310147 3.775236 3.215619 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.415249 1.389006 0.000000 29 C 2.777732 2.400696 1.392290 0.000000 30 C 2.400341 2.771292 2.410791 1.388917 0.000000 31 H 3.386385 3.855047 3.387368 2.138688 1.083952 32 H 3.861417 3.385718 2.151271 1.083733 2.143436 33 H 3.398470 2.150752 1.083531 2.152552 3.393637 34 H 2.145704 1.083952 2.147591 3.385891 3.855211 35 H 1.080825 2.149651 3.393390 3.858553 3.380462 36 O 2.690703 4.082778 4.967513 4.809310 3.702984 37 H 3.636342 5.026104 5.878919 5.628121 4.433515 31 32 33 34 35 31 H 0.000000 32 H 2.454780 0.000000 33 H 4.281236 2.482579 0.000000 34 H 4.938959 4.285823 2.479794 0.000000 35 H 4.281091 4.942234 4.289928 2.469321 0.000000 36 O 4.102882 5.785063 6.017786 4.683663 2.288075 37 H 4.664282 6.556966 6.937425 5.616811 3.197278 36 37 36 O 0.000000 37 H 0.964193 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 -0.174646 -0.226689 0.549889 2 6 0 0.946240 -1.093446 -0.066095 3 6 0 2.348112 -0.652108 0.337191 4 6 0 3.443906 -1.574404 -0.165322 5 6 0 4.868002 -1.134395 0.108462 6 1 0 5.561648 -1.926535 -0.167195 7 1 0 5.093061 -0.237731 -0.477035 8 1 0 4.999772 -0.868928 1.160509 9 8 0 3.203704 -2.604593 -0.757311 10 1 0 2.566374 0.360641 -0.018486 11 1 0 2.433330 -0.594702 1.427831 12 1 0 0.798518 -2.131751 0.241359 13 1 0 0.868427 -1.084845 -1.154691 14 6 0 -1.581496 -0.740767 0.201209 15 6 0 -1.820736 -1.763372 -0.716469 16 6 0 -3.120390 -2.192558 -0.982995 17 6 0 -4.199084 -1.607978 -0.334372 18 6 0 -3.972155 -0.586187 0.585066 19 6 0 -2.678780 -0.157247 0.846133 20 1 0 -2.509409 0.641082 1.558114 21 1 0 -4.806457 -0.119770 1.095902 22 1 0 -5.208585 -1.942719 -0.541388 23 1 0 -3.282583 -2.989420 -1.699305 24 1 0 -1.000453 -2.242219 -1.233908 25 6 0 -0.028918 1.232933 0.103747 26 6 0 0.280559 2.247642 1.007962 27 6 0 0.427401 3.563306 0.572897 28 6 0 0.268800 3.882831 -0.769521 29 6 0 -0.043336 2.875411 -1.678447 30 6 0 -0.192492 1.564645 -1.244009 31 1 0 -0.454335 0.795806 -1.961837 32 1 0 -0.177948 3.111686 -2.727509 33 1 0 0.382176 4.906436 -1.106296 34 1 0 0.666356 4.339316 1.290993 35 1 0 0.404070 2.005546 2.054058 36 8 0 -0.029401 -0.240042 1.985325 37 1 0 -0.354313 -1.090509 2.302824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343789 0.2911448 0.2060126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8246842648 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -809.336676614 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 617 NBasis= 621 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 617 NOA= 68 NOB= 68 NVA= 549 NVB= 549 **** Warning!!: The largest alpha MO coefficient is 0.12415397D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.24D-12 3.33D-08 XBig12= 2.84D+02 2.66D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.24D-12 3.33D-08 XBig12= 7.25D-01 3.01D-01. 3 vectors produced by pass 2 Test12= 1.24D-12 3.33D-08 XBig12= 5.51D-03 3.75D-02. 3 vectors produced by pass 3 Test12= 1.24D-12 3.33D-08 XBig12= 3.01D-05 1.21D-03. 3 vectors produced by pass 4 Test12= 1.24D-12 3.33D-08 XBig12= 9.11D-08 4.84D-05. 3 vectors produced by pass 5 Test12= 1.24D-12 3.33D-08 XBig12= 3.32D-10 2.88D-06. 3 vectors produced by pass 6 Test12= 1.24D-12 3.33D-08 XBig12= 9.96D-13 1.73D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 99.8926 Anisotropy = 33.8260 XX= 93.3349 YX= -7.7409 ZX= 3.9856 XY= -5.2384 YY= 85.1276 ZY= -9.4803 XZ= 1.4438 YZ= -1.1351 ZZ= 121.2153 Eigenvalues: 81.2625 95.9720 122.4433 2 C Isotropic = 142.9337 Anisotropy = 28.4278 XX= 136.9083 YX= -21.3613 ZX= -12.0011 XY= -5.2090 YY= 149.1182 ZY= 7.1157 XZ= -7.1189 YZ= 1.4860 ZZ= 142.7746 Eigenvalues: 126.0892 140.8264 161.8856 3 C Isotropic = 142.6307 Anisotropy = 54.4896 XX= 168.9234 YX= -12.9593 ZX= -3.1097 XY= -29.5039 YY= 130.0465 ZY= -4.7284 XZ= -12.5182 YZ= -1.8751 ZZ= 128.9224 Eigenvalues: 117.2684 131.6667 178.9571 4 C Isotropic = -32.3725 Anisotropy = 191.0487 XX= -113.5267 YX= 0.6271 ZX= -4.0984 XY= 2.3730 YY= -36.6845 ZY= -74.7310 XZ= -3.6868 YZ= -73.6346 ZZ= 53.0936 Eigenvalues: -113.6188 -78.4921 94.9933 5 C Isotropic = 152.5186 Anisotropy = 59.3561 XX= 191.5116 YX= -4.9286 ZX= 2.9543 XY= 9.0561 YY= 133.8826 ZY= 2.4514 XZ= 7.9898 YZ= -0.9466 ZZ= 132.1618 Eigenvalues: 131.5235 133.9430 192.0894 6 H Isotropic = 30.1220 Anisotropy = 7.5800 XX= 33.1980 YX= -5.3065 ZX= -1.6213 XY= -0.8445 YY= 29.8927 ZY= 1.3608 XZ= 0.6149 YZ= 1.0124 ZZ= 27.2752 Eigenvalues: 26.7138 28.4768 35.1753 7 H Isotropic = 29.9940 Anisotropy = 4.2995 XX= 31.6324 YX= 0.8972 ZX= -1.3755 XY= -0.1190 YY= 30.3103 ZY= -1.1215 XZ= -2.2817 YZ= -2.2319 ZZ= 28.0391 Eigenvalues: 26.7040 30.4176 32.8603 8 H Isotropic = 29.7265 Anisotropy = 4.3906 XX= 31.4379 YX= -0.5666 ZX= 2.4095 XY= -2.1238 YY= 27.0647 ZY= 0.5959 XZ= 0.6517 YZ= 1.8912 ZZ= 30.6770 Eigenvalues: 26.0878 30.4383 32.6536 9 O Isotropic = -313.6086 Anisotropy = 981.0615 XX= -420.9810 YX= -84.5703 ZX= -65.2020 XY= -69.5937 YY= -565.3334 ZY= -516.4287 XZ= -56.9600 YZ= -516.6213 ZZ= 45.4887 Eigenvalues: -880.5581 -400.7001 340.4324 10 H Isotropic = 29.9643 Anisotropy = 8.0400 XX= 34.9496 YX= -4.0656 ZX= 0.3894 XY= 1.2844 YY= 30.1598 ZY= -0.6546 XZ= -0.9613 YZ= -1.8296 ZZ= 24.7834 Eigenvalues: 24.4775 30.0910 35.3243 11 H Isotropic = 29.0002 Anisotropy = 6.7642 XX= 32.7601 YX= -2.4087 ZX= 1.2503 XY= -0.3218 YY= 24.6023 ZY= -0.5263 XZ= 1.8080 YZ= 1.7031 ZZ= 29.6381 Eigenvalues: 24.2475 29.2434 33.5096 12 H Isotropic = 29.5077 Anisotropy = 5.9443 XX= 30.1008 YX= -0.8945 ZX= 0.5684 XY= -0.4071 YY= 33.2448 ZY= 1.1371 XZ= 0.1966 YZ= 0.8275 ZZ= 25.1775 Eigenvalues: 25.0181 30.0344 33.4705 13 H Isotropic = 29.3340 Anisotropy = 5.7373 XX= 29.0157 YX= -1.6782 ZX= -0.0298 XY= -0.0970 YY= 26.8024 ZY= 1.9579 XZ= 0.9626 YZ= 3.0120 ZZ= 32.1838 Eigenvalues: 25.5443 29.2988 33.1588 14 C Isotropic = 26.3367 Anisotropy = 196.4111 XX= -54.3159 YX= -21.6112 ZX= -2.0058 XY= -17.1391 YY= 54.3549 ZY= -89.5727 XZ= 0.5580 YZ= -88.5520 ZZ= 78.9712 Eigenvalues: -61.0208 -17.2464 157.2775 15 C Isotropic = 54.5183 Anisotropy = 179.3699 XX= -9.7187 YX= 27.5522 ZX= 41.0837 XY= 20.7789 YY= 82.3672 ZY= -85.7298 XZ= 38.1596 YZ= -87.3003 ZZ= 90.9063 Eigenvalues: -50.2961 39.7527 174.0982 16 C Isotropic = 50.7307 Anisotropy = 182.2562 XX= 38.3491 YX= -19.3657 ZX= -4.8507 XY= -20.5954 YY= 47.7379 ZY= -112.5766 XZ= -3.8121 YZ= -115.6905 ZZ= 66.1051 Eigenvalues: -60.7297 40.6869 172.2348 17 C Isotropic = 51.1710 Anisotropy = 183.3300 XX= -44.0779 YX= -35.9075 ZX= -11.9874 XY= -35.2549 YY= 90.6286 ZY= -72.8799 XZ= -10.9293 YZ= -73.2018 ZZ= 106.9624 Eigenvalues: -58.9284 39.0505 173.3910 18 C Isotropic = 49.7192 Anisotropy = 183.9221 XX= -17.9916 YX= 28.5940 ZX= 44.3041 XY= 28.8014 YY= 78.0929 ZY= -89.5084 XZ= 42.8802 YZ= -85.9962 ZZ= 89.0562 Eigenvalues: -62.7461 39.5697 172.3339 19 C Isotropic = 47.6829 Anisotropy = 188.8454 XX= 26.6078 YX= -13.1888 ZX= 1.7129 XY= -16.3618 YY= 46.1975 ZY= -116.3822 XZ= -1.7957 YZ= -111.7467 ZZ= 70.2434 Eigenvalues: -57.9170 27.3859 173.5799 20 H Isotropic = 24.2582 Anisotropy = 11.9730 XX= 31.8319 YX= 1.4489 ZX= -3.3007 XY= -0.2558 YY= 20.3215 ZY= 0.7102 XZ= -0.9330 YZ= 0.1366 ZZ= 20.6213 Eigenvalues: 19.7431 20.7914 32.2403 21 H Isotropic = 24.4523 Anisotropy = 6.0404 XX= 26.7708 YX= 2.4318 ZX= 0.7968 XY= 1.8619 YY= 23.5119 ZY= 2.3213 XZ= 0.8704 YZ= 2.3198 ZZ= 23.0742 Eigenvalues: 20.8245 24.0532 28.4792 22 H Isotropic = 24.4678 Anisotropy = 4.3944 XX= 25.1280 YX= -0.1641 ZX= -0.9044 XY= -0.6046 YY= 24.2954 ZY= 2.8956 XZ= -0.9763 YZ= 2.8504 ZZ= 23.9801 Eigenvalues: 21.2139 24.7923 27.3974 23 H Isotropic = 24.2938 Anisotropy = 5.6284 XX= 27.9879 YX= 0.7348 ZX= -0.2229 XY= 0.3245 YY= 22.7369 ZY= 1.6371 XZ= -0.4234 YZ= 1.4342 ZZ= 22.1566 Eigenvalues: 20.8357 23.9996 28.0461 24 H Isotropic = 23.8799 Anisotropy = 10.8718 XX= 26.1466 YX= 4.3877 ZX= 3.5658 XY= 3.2332 YY= 23.4007 ZY= 3.1544 XZ= 3.0009 YZ= 3.3226 ZZ= 22.0923 Eigenvalues: 19.4369 21.0750 31.1277 25 C Isotropic = 30.1656 Anisotropy = 192.3526 XX= 147.7514 YX= -36.3898 ZX= -27.6629 XY= -29.7045 YY= -50.9871 ZY= 25.0739 XZ= -24.1289 YZ= 22.6709 ZZ= -6.2676 Eigenvalues: -63.4344 -4.4696 158.4006 26 C Isotropic = 53.3336 Anisotropy = 191.4782 XX= 172.2493 YX= -20.8893 ZX= -33.6383 XY= -20.2502 YY= 35.0452 ZY= 21.7289 XZ= -32.8437 YZ= 21.0091 ZZ= -47.2936 Eigenvalues: -55.9239 34.9390 180.9858 27 C Isotropic = 50.7669 Anisotropy = 182.7454 XX= 161.0616 YX= -37.0440 ZX= -34.6409 XY= -36.9085 YY= -9.8178 ZY= -44.8946 XZ= -34.4482 YZ= -44.6491 ZZ= 1.0568 Eigenvalues: -61.0048 40.7083 172.5972 28 C Isotropic = 52.6587 Anisotropy = 181.7102 XX= 166.0994 YX= -31.3063 ZX= -16.2373 XY= -30.6802 YY= -43.6936 ZY= 30.3307 XZ= -16.8577 YZ= 31.5927 ZZ= 35.5703 Eigenvalues: -56.9941 41.1714 173.7989 29 C Isotropic = 50.6933 Anisotropy = 183.2401 XX= 164.5857 YX= -17.4291 ZX= -33.0191 XY= -17.5921 YY= 40.1819 ZY= 24.7860 XZ= -33.2138 YZ= 23.3942 ZZ= -52.6875 Eigenvalues: -62.1179 41.3446 172.8534 30 C Isotropic = 51.3816 Anisotropy = 181.4335 XX= 159.8153 YX= -32.4044 ZX= -40.4694 XY= -35.1032 YY= -5.2336 ZY= -33.4007 XZ= -37.5905 YZ= -43.9521 ZZ= -0.4367 Eigenvalues: -53.9288 35.7364 172.3373 31 H Isotropic = 25.0366 Anisotropy = 11.0864 XX= 21.2747 YX= 0.1394 ZX= 1.0473 XY= 1.8593 YY= 27.2113 ZY= -5.8762 XZ= -1.3670 YZ= -5.0025 ZZ= 26.6238 Eigenvalues: 20.7570 21.9252 32.4275 32 H Isotropic = 24.5776 Anisotropy = 5.9559 XX= 21.3654 YX= 1.0344 ZX= 0.6249 XY= 1.5088 YY= 28.3059 ZY= -0.1074 XZ= 0.1431 YZ= -0.5821 ZZ= 24.0615 Eigenvalues: 21.0752 24.1094 28.5482 33 H Isotropic = 24.5458 Anisotropy = 4.1112 XX= 21.6169 YX= 0.4675 ZX= 1.1176 XY= 0.8269 YY= 25.1162 ZY= 0.7504 XZ= 0.8603 YZ= 0.3505 ZZ= 26.9042 Eigenvalues: 21.3591 24.9916 27.2866 34 H Isotropic = 24.2980 Anisotropy = 5.2316 XX= 21.1796 YX= 0.3249 ZX= 0.3065 XY= 0.6131 YY= 26.4804 ZY= -1.6202 XZ= 0.2346 YZ= -2.0136 ZZ= 25.2341 Eigenvalues: 21.0869 24.0214 27.7858 35 H Isotropic = 23.5707 Anisotropy = 10.7857 XX= 20.0816 YX= 1.7237 ZX= 0.1631 XY= 1.8421 YY= 30.1069 ZY= 2.3312 XZ= 0.0798 YZ= 1.4495 ZZ= 20.5235 Eigenvalues: 19.6926 20.2583 30.7612 36 O Isotropic = 229.2173 Anisotropy = 52.9187 XX= 221.1520 YX= 24.5101 ZX= 3.9559 XY= 19.8313 YY= 230.0291 ZY= -43.1893 XZ= 6.5252 YZ= -12.5105 ZZ= 236.4707 Eigenvalues: 191.0761 232.0793 264.4964 37 H Isotropic = 31.4617 Anisotropy = 13.2356 XX= 26.4841 YX= 4.7643 ZX= -2.6245 XY= 2.6134 YY= 33.7768 ZY= -6.2705 XZ= -0.2914 YZ= -4.4699 ZZ= 34.1240 Eigenvalues: 24.8611 29.2385 40.2854 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13434 -19.11487 -10.26332 -10.25035 -10.18895 Alpha occ. eigenvalues -- -10.18605 -10.18008 -10.17948 -10.17912 -10.17858 Alpha occ. eigenvalues -- -10.17846 -10.17718 -10.17704 -10.17612 -10.17591 Alpha occ. eigenvalues -- -10.17570 -10.17557 -10.17497 -10.17211 -1.04918 Alpha occ. eigenvalues -- -1.03897 -0.87137 -0.86164 -0.81166 -0.77963 Alpha occ. eigenvalues -- -0.75630 -0.75289 -0.75069 -0.74389 -0.68946 Alpha occ. eigenvalues -- -0.64071 -0.61683 -0.60834 -0.60599 -0.57608 Alpha occ. eigenvalues -- -0.54431 -0.52464 -0.52322 -0.50138 -0.48312 Alpha occ. eigenvalues -- -0.48137 -0.46543 -0.46050 -0.45296 -0.45130 Alpha occ. eigenvalues -- -0.44443 -0.43822 -0.42893 -0.42795 -0.42499 Alpha occ. eigenvalues -- -0.42112 -0.39535 -0.38035 -0.37926 -0.37071 Alpha occ. eigenvalues -- -0.36921 -0.36768 -0.35873 -0.35340 -0.35014 Alpha occ. eigenvalues -- -0.34478 -0.32643 -0.30008 -0.26397 -0.26241 Alpha occ. eigenvalues -- -0.25988 -0.25574 -0.24729 Alpha virt. eigenvalues -- -0.02843 -0.02377 -0.02280 -0.01791 -0.01038 Alpha virt. eigenvalues -- -0.00551 0.00526 0.00881 0.01485 0.01751 Alpha virt. eigenvalues -- 0.02811 0.03274 0.03728 0.04024 0.04575 Alpha virt. eigenvalues -- 0.04741 0.05248 0.05460 0.06261 0.06697 Alpha virt. eigenvalues -- 0.07002 0.07388 0.07420 0.08431 0.08850 Alpha virt. eigenvalues -- 0.09429 0.09500 0.10012 0.10426 0.10589 Alpha virt. eigenvalues -- 0.11040 0.11336 0.11905 0.11918 0.12641 Alpha virt. eigenvalues -- 0.12940 0.13696 0.14033 0.14354 0.14437 Alpha virt. eigenvalues -- 0.14765 0.15093 0.15398 0.15598 0.15980 Alpha virt. eigenvalues -- 0.16136 0.16548 0.16710 0.17234 0.17904 Alpha virt. eigenvalues -- 0.17984 0.18321 0.18561 0.18900 0.19014 Alpha virt. eigenvalues -- 0.19458 0.19638 0.20013 0.20351 0.20450 Alpha virt. eigenvalues -- 0.20884 0.20975 0.21294 0.21591 0.22061 Alpha virt. eigenvalues -- 0.22275 0.22609 0.22778 0.23141 0.23300 Alpha virt. eigenvalues -- 0.23438 0.23611 0.24087 0.24394 0.25160 Alpha virt. eigenvalues -- 0.25778 0.25971 0.26167 0.26396 0.26607 Alpha virt. eigenvalues -- 0.26723 0.27027 0.27527 0.28061 0.28267 Alpha virt. eigenvalues -- 0.28984 0.29441 0.30217 0.30371 0.30639 Alpha virt. eigenvalues -- 0.31218 0.31817 0.32013 0.32366 0.32522 Alpha virt. eigenvalues -- 0.32958 0.33529 0.33872 0.34077 0.34782 Alpha virt. eigenvalues -- 0.35744 0.36498 0.36768 0.37230 0.37948 Alpha virt. eigenvalues -- 0.38845 0.39032 0.39871 0.41436 0.41872 Alpha virt. eigenvalues -- 0.43117 0.43932 0.44388 0.44933 0.45759 Alpha virt. eigenvalues -- 0.46391 0.47394 0.47780 0.49170 0.50149 Alpha virt. eigenvalues -- 0.50673 0.50776 0.51196 0.51378 0.51689 Alpha virt. eigenvalues -- 0.52011 0.52497 0.53136 0.53670 0.53830 Alpha virt. eigenvalues -- 0.54573 0.54694 0.55662 0.56033 0.56722 Alpha virt. eigenvalues -- 0.57425 0.57635 0.58710 0.58966 0.59750 Alpha virt. eigenvalues -- 0.60059 0.60495 0.61117 0.61617 0.62070 Alpha virt. eigenvalues -- 0.62742 0.63086 0.63541 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-0.000034 -0.002800 27 C 0.096877 0.009771 -0.000115 -0.000000 -0.000002 -0.000364 28 C 0.005036 -0.001154 -0.000077 -0.000005 -0.000010 -0.000016 29 C -0.053823 0.000416 0.000223 -0.000082 0.000014 0.003968 30 C -0.628885 -0.019006 -0.000816 -0.000210 0.000318 0.004786 31 H 0.005871 -0.000073 -0.000005 0.000004 -0.000013 -0.000807 32 H 0.000025 -0.000002 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000476 0.000001 0.000000 0.000000 0.000000 0.000000 34 H 0.000617 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 35 H -0.009114 -0.000166 0.000001 0.000000 -0.000000 0.000007 36 O 0.090687 0.003012 0.000061 -0.000015 0.000018 -0.001105 37 H -0.018458 -0.001043 0.000043 -0.000001 0.000012 0.000386 25 26 27 28 29 30 1 C -3.051574 -1.591948 -0.330414 -0.287686 0.599175 1.038542 2 C -1.341943 -1.205785 -0.023656 -0.086009 0.251004 0.779667 3 C -0.434326 0.092765 -0.100712 0.051700 0.042074 0.269748 4 C -0.091503 -0.143567 -0.003450 -0.005197 0.031401 0.081829 5 C -0.002024 -0.002592 -0.001971 0.001544 0.002327 0.014928 6 H -0.000099 0.000005 0.000024 -0.000021 -0.000004 -0.000303 7 H -0.004421 -0.000879 -0.000842 0.000217 0.000222 0.003507 8 H 0.001419 0.000430 0.000110 0.000048 -0.000123 -0.000200 9 O 0.019874 0.000953 -0.000069 -0.000067 -0.001471 -0.006078 10 H -0.108115 -0.040284 -0.019860 -0.001342 0.008182 0.066518 11 H 0.046956 0.044703 0.012518 0.000665 -0.003966 -0.041036 12 H -0.030805 -0.019845 0.001414 0.000225 -0.004493 0.036917 13 H 0.069911 0.035773 0.004110 -0.000429 0.020876 -0.057442 14 C -2.536448 -0.736608 -0.214067 0.017462 0.159217 1.394411 15 C 0.199605 -0.087722 0.057567 0.012261 -0.040070 0.198816 16 C 0.448769 0.116843 0.015134 0.003625 -0.017756 -0.204262 17 C 0.066172 0.039116 0.005486 -0.002219 -0.005285 -0.020380 18 C -0.265524 0.257268 -0.043218 -0.007815 0.040629 -0.114605 19 C 0.818939 0.729334 0.096877 0.005036 -0.053823 -0.628885 20 H 0.029575 0.015966 0.009771 -0.001154 0.000416 -0.019006 21 H -0.002172 0.000223 -0.000115 -0.000077 0.000223 -0.000816 22 H -0.000078 -0.000148 -0.000000 -0.000005 -0.000082 -0.000210 23 H -0.000989 -0.000034 -0.000002 -0.000010 0.000014 0.000318 24 H -0.022580 -0.002800 -0.000364 -0.000016 0.003968 0.004786 25 C 14.861587 2.852667 0.009560 -0.459758 -1.253643 -4.712196 26 C 2.852667 7.948232 0.482099 -0.262791 -0.028609 -2.887044 27 C 0.009560 0.482099 6.042468 0.450914 0.279235 -0.917241 28 C -0.459758 -0.262791 0.450914 5.455260 0.155526 0.711971 29 C -1.253643 -0.028609 0.279235 0.155526 6.910014 -1.064258 30 C -4.712196 -2.887044 -0.917241 0.711971 -1.064258 12.435618 31 H -0.068164 0.010696 -0.007651 0.020136 -0.065293 0.427693 32 H 0.027515 -0.000131 0.014101 -0.070419 0.385957 -0.019793 33 H -0.003013 0.009003 -0.055655 0.430649 -0.073740 0.030196 34 H 0.000575 -0.032260 0.418617 -0.061937 0.021668 -0.014352 35 H -0.025668 0.354896 -0.067352 0.020820 -0.000643 0.058638 36 O 0.273289 0.036241 0.049321 0.016530 -0.030097 0.003725 37 H -0.052234 -0.081125 -0.022079 -0.002404 0.003757 0.022132 31 32 33 34 35 36 1 C 0.020470 -0.001119 -0.000346 0.003440 0.016301 -0.429385 2 C -0.009616 0.000181 -0.000044 -0.000371 -0.008208 -0.082794 3 C 0.005774 -0.001264 -0.000228 -0.000001 -0.001896 0.093675 4 C 0.000198 -0.000002 -0.000048 0.000034 -0.001626 -0.001497 5 C 0.000363 -0.000023 -0.000002 0.000000 -0.000016 0.007223 6 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 H -0.000001 0.000000 -0.000000 0.000000 -0.000003 -0.000009 8 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000117 9 O 0.000135 -0.000001 -0.000000 0.000000 -0.000007 0.000928 10 H -0.000220 -0.000014 0.000001 -0.000017 -0.000514 -0.001989 11 H 0.000010 0.000000 0.000000 -0.000000 -0.000015 -0.000086 12 H -0.000300 -0.000001 0.000000 -0.000001 -0.000129 -0.019336 13 H 0.000964 -0.000011 0.000001 -0.000001 -0.000009 0.013894 14 C 0.017188 0.000764 0.000524 -0.000191 0.020571 -0.228655 15 C -0.021614 0.000801 0.000153 -0.000243 -0.000416 0.061342 16 C -0.004088 0.000064 -0.000002 -0.000003 0.000160 0.016270 17 C -0.003475 0.000066 0.000007 -0.000014 -0.000280 0.022044 18 C 0.008012 -0.000294 -0.000133 0.000187 -0.001766 0.090114 19 C 0.005871 0.000025 -0.000476 0.000617 -0.009114 0.090687 20 H -0.000073 -0.000002 0.000001 -0.000010 -0.000166 0.003012 21 H -0.000005 0.000000 0.000000 -0.000000 0.000001 0.000061 22 H 0.000004 -0.000000 0.000000 0.000000 0.000000 -0.000015 23 H -0.000013 -0.000000 0.000000 -0.000000 -0.000000 0.000018 24 H -0.000807 0.000000 0.000000 -0.000000 0.000007 -0.001105 25 C -0.068164 0.027515 -0.003013 0.000575 -0.025668 0.273289 26 C 0.010696 -0.000131 0.009003 -0.032260 0.354896 0.036241 27 C -0.007651 0.014101 -0.055655 0.418617 -0.067352 0.049321 28 C 0.020136 -0.070419 0.430649 -0.061937 0.020820 0.016530 29 C -0.065293 0.385957 -0.073740 0.021668 -0.000643 -0.030097 30 C 0.427693 -0.019793 0.030196 -0.014352 0.058638 0.003725 31 H 0.569911 -0.005758 -0.000429 0.000097 -0.000406 0.000283 32 H -0.005758 0.591975 -0.005661 -0.000428 0.000085 0.000037 33 H -0.000429 -0.005661 0.592727 -0.005920 -0.000410 -0.000010 34 H 0.000097 -0.000428 -0.005920 0.592697 -0.005547 0.000105 35 H -0.000406 0.000085 -0.000410 -0.005547 0.539592 -0.005050 36 O 0.000283 0.000037 -0.000010 0.000105 -0.005050 8.264939 37 H -0.000103 -0.000001 0.000000 -0.000006 -0.001661 0.173062 37 1 C 0.114818 2 C 0.075821 3 C -0.024291 4 C 0.002225 5 C -0.000041 6 H -0.000000 7 H -0.000002 8 H 0.000001 9 O 0.000215 10 H 0.000547 11 H -0.001508 12 H 0.001709 13 H -0.000876 14 C 0.076857 15 C -0.023612 16 C -0.019323 17 C 0.001997 18 C 0.025654 19 C -0.018458 20 H -0.001043 21 H 0.000043 22 H -0.000001 23 H 0.000012 24 H 0.000386 25 C -0.052234 26 C -0.081125 27 C -0.022079 28 C -0.002404 29 C 0.003757 30 C 0.022132 31 H -0.000103 32 H -0.000001 33 H 0.000000 34 H -0.000006 35 H -0.001661 36 O 0.173062 37 H 0.510472 Mulliken charges: 1 1 C 1.069239 2 C -0.345050 3 C -0.525353 4 C 0.372461 5 C -0.593644 6 H 0.144094 7 H 0.141136 8 H 0.131873 9 O -0.440751 10 H 0.142487 11 H 0.154644 12 H 0.145709 13 H 0.126317 14 C 0.720764 15 C -0.331605 16 C -0.259703 17 C -0.134779 18 C -0.396019 19 C -0.335368 20 H 0.109612 21 H 0.084983 22 H 0.084927 23 H 0.085372 24 H 0.109141 25 C 0.740866 26 C 0.096958 27 C -0.140609 28 C -0.105233 29 C -0.272529 30 C -0.871852 31 H 0.100209 32 H 0.083350 33 H 0.082854 34 H 0.083265 35 H 0.119831 36 O -0.416655 37 H 0.239060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.069239 2 C -0.073024 3 C -0.228223 4 C 0.372461 5 C -0.176540 9 O -0.440751 14 C 0.720764 15 C -0.222464 16 C -0.174332 17 C -0.049853 18 C -0.311036 19 C -0.225756 25 C 0.740866 26 C 0.216789 27 C -0.057344 28 C -0.022380 29 C -0.189179 30 C -0.771644 36 O -0.177595 Electronic spatial extent (au): = 5540.3395 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2994 Y= 1.3594 Z= 0.7172 Tot= 1.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1662 YY= -117.0997 ZZ= -110.8598 XY= 9.4227 XZ= 4.1418 YZ= -3.5807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2090 YY= -5.7245 ZZ= 0.5154 XY= 9.4227 XZ= 4.1418 YZ= -3.5807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7131 YYY= 38.0999 ZZZ= 3.9884 XYY= -20.7979 XXY= -0.7245 XXZ= 20.4910 XZZ= 2.8442 YZZ= -0.8126 YYZ= 8.0544 XYZ= -20.5345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3863.6231 YYYY= -2624.5959 ZZZZ= -706.1515 XXXY= 38.6422 XXXZ= 20.2680 YYYX= 98.5183 YYYZ= -19.4566 ZZZX= -1.1222 ZZZY= -20.0365 XXYY= -1262.8023 XXZZ= -845.7051 YYZZ= -525.3566 XXYZ= 0.9877 YYXZ= 67.3601 ZZXY= 1.3902 N-N= 1.375824684265D+03 E-N=-4.635247358614D+03 KE= 8.059121345720D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C17H18O2\ESSELMAN\31-May- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C17H18O2 5-hydroxy-5,5-diphenylpen tan-2-one conformer 3\\0,1\C\C,1,1.545020845\C,2,1.524028849,1,113.539 0408\C,3,1.517864855,2,113.6093756,1,174.8591949,0\C,4,1.515458682,3,1 16.2427144,2,175.3837018,0\H,5,1.088401275,4,109.987505,3,172.1622583, 0\H,5,1.094287265,4,109.5432001,3,-67.73984637,0\H,5,1.092995403,4,110 .9591661,3,50.09045233,0\O,4,1.212203511,3,122.3450267,2,-4.3686443,0\ H,3,1.095356091,2,111.4144449,1,-62.77313813,0\H,3,1.095469382,2,110.4 985111,1,53.58702974,0\H,2,1.092898451,1,108.8297474,3,121.5407593,0\H ,2,1.09140739,1,109.969367,3,-122.5517398,0\C,1,1.537881938,2,112.6900 857,3,-176.4539256,0\C,14,1.394664718,1,123.4499972,2,-8.23555486,0\C, 15,1.394394941,14,120.7528622,1,179.5212488,0\C,16,1.387813503,15,120. 3623901,14,-0.13339936,0\C,17,1.393168997,16,119.3917726,15,0.08752871 ,0\C,18,1.387430861,17,120.1837475,16,0.11772436,0\H,19,1.083020162,18 ,119.8267804,17,179.6780332,0\H,18,1.0837703,17,120.0875785,16,179.820 604,0\H,17,1.083512543,16,120.314102,15,-179.9427655,0\H,16,1.08369536 ,15,119.4830602,14,-179.9471859,0\H,15,1.081619974,14,120.616843,19,-1 79.823059,0\C,1,1.533223962,2,110.4324502,3,60.30890991,0\C,25,1.39392 0778,1,121.6920775,2,-113.8601251,0\C,26,1.393490541,25,120.5416953,1, 179.0166774,0\C,27,1.389005612,26,120.4575202,25,-0.06933803,0\C,28,1. 392289629,27,119.3459433,26,0.21183217,0\C,29,1.388917346,28,120.18112 42,27,-0.07081091,0\H,30,1.083952122,29,119.2213339,28,178.8318924,0\H ,29,1.08373306,28,120.1348629,27,179.4981623,0\H,28,1.083530671,27,120 .3815775,26,179.9319727,0\H,27,1.083952433,26,119.4931981,25,179.88577 51,0\H,26,1.080824815,25,119.35089,30,179.6482201,0\O,1,1.442827406,2, 108.5675995,3,-56.44622935,0\H,36,0.964192689,1,107.5683719,2,-76.2249 6854,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-809.3366766\RMSD=2.850e -09\Dipole=0.3491504,-0.0982178,-0.4980022\Quadrupole=6.5484081,1.3664 742,-7.9148823,-0.3841631,4.8184807,-2.2834592\PG=C01 [X(C17H18O2)]\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 1 hours 57 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 7 minutes 41.8 seconds. File lengths (MBytes): RWF= 220 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 20:13:05 2026.