Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17980.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 17982. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb --------------------------------------------------------------------- # PW6B95D3/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) --------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=7,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_chloroform_N MR ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74147 -1.57562 2.60285 F -3.55552 -0.93918 1.73627 F -6.92596 -0.95408 -1.50146 O -0.7822 0.31012 -1.21752 N -2.17765 1.9862 0.80622 N 1.56167 -1.04629 0.23871 N -1.96856 2.72622 -0.30341 N -3.78971 3.45943 0.79981 N 8.65279 0.78544 -1.74376 C -1.50196 -0.18703 -0.11741 C -0.86505 -1.54958 0.27217 C -1.37198 0.81238 1.05155 C -2.96825 -0.39657 -0.48617 C -0.77333 -2.47693 -0.93629 C 0.49003 -1.36883 0.88934 C -3.92912 -0.76514 0.44786 C -3.40811 -0.22463 -1.79577 C 2.65399 -0.93761 1.06753 C -5.26112 -0.9588 0.14237 C -4.73592 -0.40906 -2.1557 C -3.27254 2.42678 1.43956 C 2.39406 -1.18774 2.3876 C -5.63951 -0.7732 -1.17525 C 3.9499 -0.57297 0.48581 C -2.96029 3.59686 -0.25883 C 5.11991 -0.54801 1.25193 C 4.02325 -0.24063 -0.87064 C 6.32964 -0.1983 0.6845 C 5.22852 0.1098 -1.44915 C 6.39053 0.13339 -0.67301 C 7.63863 0.49332 -1.26396 H -1.52161 -1.98919 1.02396 H -0.32788 1.10979 1.1317 H -1.69486 0.37953 1.99334 H -0.09532 -2.05377 -1.67294 H -1.75311 -2.61006 -1.39196 H -0.39629 -3.45184 -0.63265 H -1.01635 1.2488 -1.30721 H -2.67927 0.05468 -2.54172 H -5.97249 -1.23992 0.9032 H -5.0705 -0.27481 -3.17331 H -3.6416 1.97541 2.34527 H 3.06841 -1.16565 3.2261 H -3.08069 4.35517 -1.01405 H 5.09046 -0.80972 2.30013 H 3.11876 -0.26075 -1.45993 H 7.22906 -0.18281 1.28264 H 5.27725 0.36623 -2.49753 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741472 -1.575620 2.602846 2 9 0 -3.555518 -0.939179 1.736272 3 9 0 -6.925963 -0.954080 -1.501462 4 8 0 -0.782203 0.310116 -1.217521 5 7 0 -2.177647 1.986196 0.806216 6 7 0 1.561670 -1.046295 0.238713 7 7 0 -1.968562 2.726216 -0.303413 8 7 0 -3.789705 3.459432 0.799808 9 7 0 8.652793 0.785438 -1.743763 10 6 0 -1.501963 -0.187030 -0.117413 11 6 0 -0.865048 -1.549584 0.272173 12 6 0 -1.371984 0.812379 1.051553 13 6 0 -2.968245 -0.396570 -0.486171 14 6 0 -0.773332 -2.476932 -0.936288 15 6 0 0.490027 -1.368834 0.889344 16 6 0 -3.929120 -0.765137 0.447862 17 6 0 -3.408112 -0.224626 -1.795766 18 6 0 2.653992 -0.937613 1.067527 19 6 0 -5.261123 -0.958798 0.142365 20 6 0 -4.735918 -0.409058 -2.155701 21 6 0 -3.272544 2.426777 1.439560 22 6 0 2.394060 -1.187744 2.387599 23 6 0 -5.639512 -0.773201 -1.175248 24 6 0 3.949904 -0.572972 0.485805 25 6 0 -2.960285 3.596856 -0.258826 26 6 0 5.119908 -0.548007 1.251931 27 6 0 4.023255 -0.240627 -0.870643 28 6 0 6.329635 -0.198298 0.684503 29 6 0 5.228519 0.109800 -1.449146 30 6 0 6.390535 0.133392 -0.673011 31 6 0 7.638626 0.493321 -1.263955 32 1 0 -1.521605 -1.989188 1.023957 33 1 0 -0.327876 1.109786 1.131698 34 1 0 -1.694858 0.379529 1.993336 35 1 0 -0.095321 -2.053771 -1.672939 36 1 0 -1.753112 -2.610061 -1.391956 37 1 0 -0.396291 -3.451841 -0.632652 38 1 0 -1.016347 1.248795 -1.307211 39 1 0 -2.679273 0.054684 -2.541717 40 1 0 -5.972494 -1.239916 0.903196 41 1 0 -5.070497 -0.274807 -3.173313 42 1 0 -3.641598 1.975413 2.345266 43 1 0 3.068411 -1.165649 3.226096 44 1 0 -3.080694 4.355170 -1.014051 45 1 0 5.090461 -0.809718 2.300134 46 1 0 3.118764 -0.260750 -1.459931 47 1 0 7.229063 -0.182805 1.282642 48 1 0 5.277249 0.366226 -2.497526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429462 0.000000 3 F 8.719015 4.673654 0.000000 4 O 4.524687 4.239918 6.278901 0.000000 5 N 4.943245 3.364722 6.042938 2.975234 0.000000 6 N 2.557740 5.332895 8.664677 3.074770 4.847737 7 N 5.856314 4.484848 6.289334 2.842636 1.350045 8 N 7.009583 4.503286 5.883115 4.799258 2.183849 9 N 9.330413 12.811237 15.677445 9.461607 11.191186 10 C 3.789590 2.866874 5.650109 1.405506 2.456125 11 C 2.830834 3.123269 6.343114 2.384226 3.809181 12 C 3.546230 2.881773 6.362778 2.397667 1.444690 13 C 4.969324 2.361899 4.123732 2.411028 2.823629 14 C 3.953791 4.153050 6.363440 2.801215 4.992788 15 C 1.744154 4.155517 7.802877 2.979316 4.287146 16 C 5.207232 1.352727 3.580032 3.719241 3.281144 17 C 6.196129 3.606606 3.604718 2.741480 3.629337 18 C 2.534165 6.245417 9.918443 4.311114 5.653466 19 C 6.516562 2.334526 2.339633 4.849758 4.315265 20 C 7.348907 4.101442 2.349761 4.126652 4.588567 21 C 5.786600 3.390836 5.781633 4.212141 1.339416 22 C 1.711089 5.990283 10.101595 5.032805 5.785773 23 C 7.458876 3.584345 1.339436 4.976828 4.850256 24 C 3.972556 7.617686 11.062502 5.106271 6.648224 25 C 6.974717 4.991025 6.162935 4.057807 2.083522 26 C 4.695920 8.697736 12.363215 6.455190 7.737904 27 C 4.961596 8.044985 10.990556 4.849337 6.798660 28 C 6.066681 9.968519 13.455873 7.379324 8.784115 29 C 6.276374 9.402476 12.201066 6.018518 7.966104 30 C 6.750102 10.289753 13.386487 7.195547 8.890148 31 C 8.173335 11.677426 14.638259 8.422950 10.142657 32 H 2.790241 2.397230 6.054443 3.295108 4.035032 33 H 3.243330 3.870587 7.397826 2.522839 2.072604 34 H 3.182737 2.295023 6.430909 3.338766 2.055169 35 H 4.383057 4.983773 6.920722 2.503432 5.177222 36 H 4.821977 3.978231 5.432555 3.082292 5.112511 37 H 3.909368 4.680383 7.044875 3.826659 5.900493 38 H 5.133789 4.527406 6.309830 0.971589 2.521696 39 H 6.389516 4.478477 4.487105 2.327577 3.897566 40 H 6.933891 2.574147 2.602534 5.817144 4.981774 41 H 8.296693 5.180789 2.588291 4.749392 5.414551 42 H 5.646901 2.978780 5.845195 4.862387 2.124134 43 H 2.443596 6.793180 11.058123 6.062247 6.581115 44 H 7.928756 5.984970 6.573568 4.656922 3.121042 45 H 4.426279 8.665313 12.604262 6.936577 7.929333 46 H 4.887388 7.431152 10.068713 3.949961 6.183539 47 H 6.765479 10.820585 14.446829 8.406793 9.665285 48 H 7.096325 9.881645 12.314777 6.193426 8.313512 6 7 8 9 10 6 N 0.000000 7 N 5.195024 0.000000 8 N 7.018092 2.251947 0.000000 9 N 7.587456 10.892860 12.978280 0.000000 10 C 3.201720 2.956233 4.401334 10.330042 0.000000 11 C 2.478584 4.453258 5.824282 10.005280 1.553702 12 C 3.566750 2.419630 3.593834 10.407241 1.543436 13 C 4.633328 3.283985 4.146962 11.748498 1.526392 14 C 2.979863 5.376045 6.881348 10.007343 2.538722 15 C 1.294516 4.923085 6.452618 8.843353 2.525519 16 C 5.501960 4.074033 4.241496 12.865148 2.558287 17 C 5.432585 3.606507 4.522709 12.103238 2.540017 18 C 1.375468 6.055669 7.805569 6.845281 4.386276 19 C 6.824034 4.961754 4.702984 14.149095 3.846348 20 C 6.767489 4.573748 4.959392 13.448200 3.829149 21 C 6.072387 2.197268 1.320271 12.451554 3.520101 22 C 2.308807 6.449271 7.896599 7.754569 4.738724 23 C 7.343765 5.146056 5.023725 14.388278 4.310675 24 C 2.447192 6.821711 8.732722 5.378979 5.498698 25 C 6.500344 1.320423 1.351861 12.040461 4.057646 26 C 3.733090 7.961535 9.779836 4.820118 6.771601 27 C 2.817654 6.710125 8.804725 4.821594 5.576582 28 C 4.863262 8.853747 10.760731 3.501610 7.872555 29 C 4.198953 7.743146 9.879585 3.502704 6.867387 30 C 5.053795 8.759785 10.810598 2.586404 7.918515 31 C 6.446536 9.909920 11.985979 1.159346 9.237305 32 H 3.318470 4.919016 5.906097 10.903082 2.133280 33 H 3.002747 2.713713 4.197052 9.435353 2.149533 34 H 3.964423 3.294983 3.911355 11.009294 2.193960 35 H 2.723057 5.313465 7.082257 9.197588 2.807672 36 H 4.011512 5.450431 6.766852 10.951531 2.749294 37 H 3.221729 6.383480 7.831532 10.053607 3.485251 38 H 3.781996 2.024129 4.125283 9.690075 1.926924 39 H 5.189272 3.556993 4.898077 11.383605 2.705870 40 H 7.565888 5.763469 5.182579 15.000249 4.704876 41 H 7.498183 5.183094 5.600952 13.838223 4.699007 42 H 6.375130 3.221530 2.147717 13.011082 3.913948 43 H 3.347980 7.278403 8.620441 7.726031 5.746744 44 H 7.231652 2.096505 2.143625 12.286179 4.891619 45 H 4.093628 8.313308 9.966643 5.620306 7.049279 46 H 2.434546 6.011687 8.165361 5.639197 4.812370 47 H 5.827070 9.776210 11.615174 3.481900 8.842567 48 H 4.825738 7.930035 10.131633 3.483991 7.206160 11 12 13 14 15 11 C 0.000000 12 C 2.538363 0.000000 13 C 2.515545 2.524718 0.000000 14 C 1.526029 3.889661 3.057475 0.000000 15 C 1.499933 2.872471 3.846685 2.481308 0.000000 16 C 3.167769 3.064628 1.389799 3.847741 4.481988 17 C 3.535401 3.650811 1.392152 3.571225 4.869755 18 C 3.659336 4.389899 5.858008 4.258090 2.213695 19 C 4.437494 4.369107 2.443041 4.858857 5.813934 20 C 4.709459 4.805667 2.431492 4.633051 6.124049 21 C 4.792732 2.523680 3.431082 5.994754 5.372741 22 C 3.902274 4.468624 6.135049 4.768920 2.429589 23 C 5.049089 5.067988 2.784303 5.161348 6.495273 24 C 4.917639 5.528269 6.988322 5.287378 3.573092 25 C 5.581919 3.463106 3.999900 6.490964 6.154756 26 C 6.146770 6.635922 8.274186 6.575662 4.716039 27 C 5.187958 5.823424 7.003800 5.292695 4.105375 28 C 7.332084 7.776318 9.373386 7.633563 5.959290 29 C 6.545842 7.093219 8.268656 6.555640 5.487094 30 C 7.507947 7.980717 9.375635 7.629161 6.285987 31 C 8.879506 9.308838 10.672515 8.926971 7.694595 32 H 1.090641 2.805695 2.628628 2.154151 2.109413 33 H 2.845977 1.088593 3.443567 4.164078 2.621308 34 H 2.715228 1.085616 2.893406 4.194196 3.008204 35 H 2.151777 4.155423 3.522560 1.086931 2.716075 36 H 2.163930 4.222451 2.682636 1.088727 3.431712 37 H 2.158014 4.687440 3.996384 1.088486 2.727810 38 H 3.216873 2.425016 2.681648 3.752024 3.734434 39 H 3.712555 3.898037 2.124242 3.552336 4.882934 40 H 5.155588 5.039704 3.415712 5.652008 6.463822 41 H 5.584105 5.719306 3.413945 5.321585 6.972912 42 H 4.942929 2.859631 3.754563 6.230483 5.511263 43 H 4.934082 5.325255 7.128368 5.814112 3.485650 44 H 6.436581 4.442722 4.782294 7.211628 7.009792 45 H 6.334676 6.778890 8.536799 6.902036 4.844268 46 H 4.531229 5.256042 6.165901 4.509332 3.695565 47 H 8.270657 8.661513 10.351787 8.615393 6.853901 48 H 7.004953 7.550319 8.521477 6.865169 6.115457 16 17 18 19 20 16 C 0.000000 17 C 2.365897 0.000000 18 C 6.614461 6.742099 0.000000 19 C 1.380241 2.780110 7.969029 0.000000 20 C 2.748864 1.388034 8.079563 2.420571 0.000000 21 C 3.406299 4.185170 6.825054 4.135127 4.807216 22 C 6.627502 7.217572 1.368474 7.980935 8.490260 23 C 2.357964 2.380152 8.592979 1.383376 1.382161 24 C 7.881458 7.711505 1.466544 9.225499 9.080084 25 C 4.523829 4.143242 7.337624 5.119452 4.774762 26 C 9.087276 9.062017 2.503306 10.448239 10.429217 27 C 8.077985 7.488746 2.473292 9.367050 8.854539 28 C 10.277128 10.048689 3.768772 11.628325 11.426182 29 C 9.392897 8.650051 3.749521 10.663367 10.002921 30 C 10.419165 9.869257 4.258906 11.731106 11.237908 31 C 11.761241 11.082811 5.685944 13.057178 12.439407 32 H 2.761578 3.824059 4.306195 3.977801 4.789451 33 H 4.117272 4.454049 3.617665 5.440105 5.704797 34 H 2.947995 4.202087 4.637292 4.235028 5.204270 35 H 4.566880 3.786217 4.039144 5.583888 4.947048 36 H 3.394655 2.931277 5.316832 4.169766 3.784819 37 H 4.568016 4.564955 4.303043 5.521096 5.514578 38 H 3.952271 2.851350 4.887857 4.999286 4.159762 39 H 3.342425 1.079659 6.515751 3.859714 2.143328 40 H 2.146654 3.858920 8.633345 1.078860 3.402396 41 H 3.828325 2.159555 8.836955 3.390856 1.079584 42 H 3.345658 4.694980 7.053566 4.010639 5.209793 43 H 7.539525 8.249241 2.209788 8.884443 9.510190 44 H 5.392083 4.657554 8.076704 5.859166 5.171170 45 H 9.207917 9.452221 2.733507 10.575135 10.796885 46 H 7.318931 6.535610 2.657480 8.560206 7.886832 47 H 11.204509 11.073745 4.641905 12.566111 12.451272 48 H 9.732036 8.733674 4.614225 10.944496 10.048951 21 22 23 24 25 21 C 0.000000 22 C 6.787779 0.000000 23 C 4.762312 8.797955 0.000000 24 C 7.878572 2.532867 9.734274 0.000000 25 C 2.085930 7.652775 5.207253 8.105100 0.000000 26 C 8.906054 3.021465 11.032091 1.398743 9.206074 27 C 8.104367 3.763967 9.682225 1.398494 7.991898 28 C 9.983134 4.400942 12.126404 2.417226 10.079468 29 C 9.272598 4.943520 10.907282 2.417658 8.979584 30 C 10.153702 5.204282 12.074609 2.792577 9.980229 31 C 11.406177 6.607972 13.338699 4.219634 11.089595 32 H 4.768570 4.223063 4.824136 5.677384 5.909249 33 H 3.240419 3.776886 6.089427 4.642010 3.879259 34 H 2.643291 4.396708 5.189317 5.919734 4.126104 35 H 6.313296 4.840970 5.711883 4.818380 6.491327 36 H 5.974604 5.788528 4.304082 6.340356 6.423945 37 H 6.864768 4.694050 5.912773 5.331814 7.509856 38 H 3.744705 5.587416 5.047726 5.585462 3.223569 39 H 4.672190 7.181956 3.363874 7.314768 4.223451 40 H 4.584981 8.497376 2.156068 9.953543 5.815330 41 H 5.640017 9.352904 2.136455 9.738875 5.285547 42 H 1.077141 6.814435 4.892909 8.220874 3.142381 43 H 7.503662 1.076250 9.764925 2.938961 8.436309 44 H 3.126614 8.501062 5.733561 8.715817 1.076988 45 H 9.008626 2.724175 11.278827 2.156086 9.527890 46 H 7.515229 4.023431 8.777873 2.138730 7.299220 47 H 10.822120 5.060443 13.114496 3.397067 10.976556 48 H 9.635636 5.881500 11.055423 3.397676 9.127196 26 27 28 29 30 26 C 0.000000 27 C 2.408828 0.000000 28 C 1.381199 2.782024 0.000000 29 C 2.782144 1.382073 2.420710 0.000000 30 C 2.405036 2.404779 1.398775 1.397578 0.000000 31 C 3.709176 3.710024 2.447097 2.447448 1.427058 32 H 6.799902 6.114936 8.060055 7.489070 8.365824 33 H 5.695708 4.976477 6.799524 6.207596 7.024768 34 H 6.917445 6.425246 8.151038 7.736704 8.517251 35 H 6.166101 4.570978 7.090865 5.751034 6.917360 36 H 7.647262 6.265174 8.686719 7.492936 8.623364 37 H 6.512477 5.468174 7.586733 6.707491 7.675710 38 H 6.887041 5.273192 7.747545 6.349473 7.517196 39 H 8.693804 6.914013 9.572508 7.983102 9.260652 40 H 11.119431 10.200984 12.348084 11.524667 12.538536 41 H 11.113135 9.380820 12.035431 10.449421 11.737691 42 H 9.182974 8.602492 10.339663 9.826345 10.637045 43 H 2.913323 4.307048 4.246298 5.305726 5.284605 44 H 9.819658 8.462151 10.591197 9.341065 10.375158 45 H 1.080782 3.393615 2.125947 3.862858 3.379237 46 H 3.382498 1.079708 3.861630 2.142076 3.388079 47 H 2.140759 3.862277 1.080269 3.398597 2.151206 48 H 3.862513 2.141850 3.398752 1.080384 2.149994 31 32 33 34 35 31 C 0.000000 32 H 9.762542 0.000000 33 H 8.341723 3.322685 0.000000 34 H 9.886193 2.565255 1.773227 0.000000 35 H 8.152845 3.051509 4.234166 4.681991 0.000000 36 H 9.892022 2.505138 4.715654 4.516774 1.771068 37 H 8.973446 2.479927 4.891426 4.823016 1.768440 38 H 8.687990 4.021712 2.538029 3.479887 3.448041 39 H 10.405965 4.269852 4.487347 4.652021 3.446326 40 H 13.891121 4.515131 6.118417 4.702040 6.468384 41 H 12.874684 5.757674 6.553066 6.206235 5.492560 42 H 11.935934 4.685967 3.633567 2.541751 6.704952 43 H 6.618127 5.157119 4.593351 5.157131 5.899026 44 H 11.396497 6.843618 4.766001 5.174035 7.100782 45 H 4.570972 6.836607 5.865843 6.895577 6.650211 46 H 4.586522 5.539876 4.524847 5.958688 3.686548 47 H 2.666467 8.938911 7.668175 8.969820 8.116808 48 H 2.667199 8.010820 6.718748 8.293268 5.949860 36 37 38 39 40 36 H 0.000000 37 H 1.768078 0.000000 38 H 3.929475 4.789100 0.000000 39 H 3.046406 4.599158 2.390655 0.000000 40 H 4.994818 6.192373 5.970174 4.938494 0.000000 41 H 4.430766 6.196507 4.715913 2.495081 4.285202 42 H 6.209652 6.989642 4.556370 5.338340 4.225042 43 H 6.830799 5.667519 6.562443 8.233635 9.334846 44 H 7.100685 8.264436 3.741261 4.581384 6.583565 45 H 7.981682 6.759179 7.385358 9.195623 11.159099 46 H 5.409164 4.819031 4.404678 5.906521 9.444263 47 H 9.681142 8.514750 8.760343 10.623429 13.249248 48 H 7.714049 7.088332 6.465689 7.962742 11.861759 41 42 43 44 45 41 H 0.000000 42 H 6.128618 0.000000 43 H 10.391721 7.460989 0.000000 44 H 5.482556 4.154861 9.288153 0.000000 45 H 11.553779 9.165579 2.252283 10.218985 0.000000 46 H 8.366593 8.073564 4.772864 7.742016 4.281010 47 H 13.082170 11.133658 4.696171 11.496047 2.449883 48 H 10.389584 10.275600 6.323405 9.379104 4.943205 46 47 48 46 H 0.000000 47 H 4.941896 0.000000 48 H 2.475633 4.289602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896744 0.0622123 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2951687881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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 off. Nuclear repulsion after empirical dispersion term = 3116.2553447338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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 Symmetry not 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. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3458 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3644 236. EnCoef did 9 forward-backward iterations Error on total polarization charges = 0.00852 SCF Done: E(RPW6B95D3) = -1797.55519702 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13908632D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 1.66D-12 3.33D-08 XBig12= 1.58D+02 2.85D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 8.17D-01 3.11D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 3.33D-03 1.13D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 1.06D-05 1.01D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 7.74D-08 9.54D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.90D-10 4.19D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 2.31D-12 3.85D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 260.0548 Anisotropy = 166.2208 XX= 173.3550 YX= -50.4796 ZX= 100.7103 XY= -40.8491 YY= 330.6367 ZY= 23.7317 XZ= 172.1542 YZ= 46.7072 ZZ= 276.1728 Eigenvalues: 66.4132 342.8826 370.8687 2 F Isotropic = 303.4663 Anisotropy = 133.2645 XX= 236.7879 YX= -25.5575 ZX= 1.1651 XY= -24.3348 YY= 383.4596 ZY= 23.5962 XZ= 12.3496 YZ= 23.0178 ZZ= 290.1514 Eigenvalues: 230.7165 287.3730 392.3093 3 F Isotropic = 300.1065 Anisotropy = 120.2720 XX= 300.1280 YX= -17.9261 ZX= 15.5461 XY= -18.5770 YY= 370.6095 ZY= 31.4577 XZ= 16.3435 YZ= 32.8920 ZZ= 229.5820 Eigenvalues: 217.9091 302.1226 380.2879 4 O Isotropic = 279.5504 Anisotropy = 28.1027 XX= 280.0719 YX= 14.5519 ZX= -10.6681 XY= 1.8593 YY= 293.9049 ZY= 1.0155 XZ= 5.1553 YZ= 10.9969 ZZ= 264.6743 Eigenvalues: 262.3367 278.0288 298.2855 5 N Isotropic = 43.1373 Anisotropy = 151.8802 XX= 53.8214 YX= 75.7007 ZX= 11.7106 XY= 80.2082 YY= 9.9129 ZY= 62.1474 XZ= 8.3788 YZ= 65.1814 ZZ= 65.6775 Eigenvalues: -65.8400 50.8610 144.3908 6 N Isotropic = -57.9026 Anisotropy = 423.6000 XX= -298.1347 YX= -102.6356 ZX= -68.5761 XY= -89.1402 YY= 201.4431 ZY= 28.2736 XZ= -28.7945 YZ= 34.4090 ZZ= -77.0163 Eigenvalues: -323.2123 -74.9929 224.4973 7 N Isotropic = -20.7232 Anisotropy = 300.0638 XX= 36.5807 YX= 66.6598 ZX= 83.6291 XY= 95.2083 YY= -30.7340 ZY= 142.9175 XZ= 68.4824 YZ= 139.3479 ZZ= -68.0163 Eigenvalues: -191.8134 -49.6756 179.3193 8 N Isotropic = 5.4558 Anisotropy = 354.8329 XX= 31.4023 YX= 111.4180 ZX= 97.9056 XY= 88.1072 YY= 30.0238 ZY= 153.4947 XZ= 108.5001 YZ= 143.4922 ZZ= -45.0586 Eigenvalues: -163.8039 -61.8397 242.0111 9 N Isotropic = -9.9949 Anisotropy = 379.3417 XX= 156.3521 YX= 84.9789 ZX= -131.3548 XY= 84.9312 YY= -124.7976 ZY= -43.6608 XZ= -131.3617 YZ= -44.1243 ZZ= -61.5391 Eigenvalues: -150.0837 -122.8005 242.8996 10 C Isotropic = 116.2646 Anisotropy = 22.0420 XX= 118.3710 YX= 3.8749 ZX= -8.9442 XY= 2.8598 YY= 112.6460 ZY= -10.0251 XZ= -10.9293 YZ= -3.9420 ZZ= 117.7768 Eigenvalues: 106.3083 111.5262 130.9593 11 C Isotropic = 148.4685 Anisotropy = 19.0202 XX= 152.1843 YX= -3.6733 ZX= 13.1952 XY= -6.5748 YY= 153.8539 ZY= -2.7854 XZ= 4.5603 YZ= -2.1265 ZZ= 139.3672 Eigenvalues: 134.8253 149.4314 161.1486 12 C Isotropic = 138.3242 Anisotropy = 26.2423 XX= 136.2990 YX= -7.9087 ZX= -0.3826 XY= -13.1450 YY= 148.8944 ZY= 8.2309 XZ= 8.1476 YZ= 7.1863 ZZ= 129.7791 Eigenvalues: 122.4928 136.6607 155.8191 13 C Isotropic = 70.9611 Anisotropy = 146.9002 XX= 16.7686 YX= -28.3994 ZX= -3.7947 XY= -25.7554 YY= 160.4503 ZY= 18.7458 XZ= -21.3132 YZ= 20.5650 ZZ= 35.6646 Eigenvalues: 8.6007 35.3882 168.8946 14 C Isotropic = 178.3464 Anisotropy = 21.2962 XX= 177.8279 YX= -1.2477 ZX= 3.9382 XY= 1.2563 YY= 175.1241 ZY= 11.9245 XZ= 4.4612 YZ= 13.4719 ZZ= 182.0872 Eigenvalues: 164.9209 177.5744 192.5439 15 C Isotropic = 22.6129 Anisotropy = 119.1403 XX= -17.3864 YX= -17.8116 ZX= -38.8910 XY= -28.3369 YY= 93.9981 ZY= 13.4511 XZ= -1.3384 YZ= 18.0167 ZZ= -8.7730 Eigenvalues: -34.2337 0.0326 102.0397 16 C Isotropic = 38.7207 Anisotropy = 88.2182 XX= 51.7165 YX= -3.4576 ZX= -22.1334 XY= -4.2095 YY= 93.0331 ZY= 19.9097 XZ= -20.8836 YZ= 20.5300 ZZ= -28.5874 Eigenvalues: -36.6914 55.3207 97.5328 17 C Isotropic = 64.4936 Anisotropy = 184.6161 XX= 15.2196 YX= -37.2952 ZX= 26.9587 XY= -39.1120 YY= 171.6895 ZY= 42.9462 XZ= 32.0907 YZ= 42.3730 ZZ= 6.5717 Eigenvalues: -34.8200 40.7298 187.5710 18 C Isotropic = 44.6621 Anisotropy = 88.0721 XX= -5.7964 YX= -23.5067 ZX= -6.5044 XY= -20.8333 YY= 98.1706 ZY= 3.7538 XZ= -34.4648 YZ= 0.6988 ZZ= 41.6120 Eigenvalues: -16.9409 47.5504 103.3768 19 C Isotropic = 92.3715 Anisotropy = 117.6437 XX= 59.6457 YX= -23.4133 ZX= 16.9197 XY= -23.1548 YY= 161.5211 ZY= 25.6763 XZ= 15.7690 YZ= 25.6691 ZZ= 55.9476 Eigenvalues: 32.0691 74.2447 170.8006 20 C Isotropic = 85.3435 Anisotropy = 142.1553 XX= 64.1348 YX= -15.5184 ZX= -30.3955 XY= -18.5888 YY= 171.5656 ZY= 25.9637 XZ= -17.5416 YZ= 28.1514 ZZ= 20.3302 Eigenvalues: 7.6799 68.2370 180.1137 21 C Isotropic = 53.9977 Anisotropy = 108.6306 XX= 58.7331 YX= 16.0998 ZX= 49.5787 XY= 15.1108 YY= 73.1200 ZY= 48.5887 XZ= 52.3899 YZ= 35.1646 ZZ= 30.1398 Eigenvalues: -16.0014 51.5763 126.4181 22 C Isotropic = 75.6665 Anisotropy = 115.7806 XX= 37.6579 YX= -20.6645 ZX= -29.5504 XY= -16.5381 YY= 147.9034 ZY= 9.3965 XZ= -44.2102 YZ= 6.5411 ZZ= 41.4380 Eigenvalues: 2.1661 71.9798 152.8535 23 C Isotropic = 33.9710 Anisotropy = 99.7285 XX= -34.4130 YX= -20.0097 ZX= -24.8134 XY= -21.1504 YY= 95.2195 ZY= 6.6010 XZ= -21.6141 YZ= 7.8616 ZZ= 41.1066 Eigenvalues: -43.3034 44.7598 100.4567 24 C Isotropic = 58.3574 Anisotropy = 178.7418 XX= -13.0831 YX= -37.7061 ZX= 15.0474 XY= -37.4628 YY= 161.1266 ZY= 41.4672 XZ= 18.2083 YZ= 38.2609 ZZ= 27.0287 Eigenvalues: -32.0786 29.6322 177.5186 25 C Isotropic = 46.3993 Anisotropy = 114.2014 XX= 69.3866 YX= 28.1916 ZX= 21.9756 XY= 26.2363 YY= 46.4477 ZY= 64.1611 XZ= 21.7955 YZ= 63.1375 ZZ= 23.3634 Eigenvalues: -29.7864 46.4506 122.5336 26 C Isotropic = 71.8911 Anisotropy = 166.9723 XX= 57.1681 YX= -20.4116 ZX= -8.7532 XY= -15.9161 YY= 168.9534 ZY= 46.6596 XZ= -5.6336 YZ= 46.1008 ZZ= -10.4483 Eigenvalues: -21.8237 54.2910 183.2059 27 C Isotropic = 68.5751 Anisotropy = 173.4522 XX= 7.7196 YX= -22.5023 ZX= -37.5311 XY= -21.7129 YY= 172.4531 ZY= 33.2000 XZ= -37.7417 YZ= 30.9594 ZZ= 25.5526 Eigenvalues: -22.0795 43.5948 184.2099 28 C Isotropic = 62.9712 Anisotropy = 177.8265 XX= -7.1509 YX= -21.5903 ZX= -49.2905 XY= -24.3888 YY= 170.3314 ZY= 28.8669 XZ= -36.1519 YZ= 30.7463 ZZ= 25.7332 Eigenvalues: -36.5074 43.8989 181.5222 29 C Isotropic = 62.1682 Anisotropy = 178.8388 XX= 47.1523 YX= -25.2172 ZX= 4.9827 XY= -21.5079 YY= 165.6261 ZY= 50.2986 XZ= -9.0052 YZ= 47.5872 ZZ= -26.2737 Eigenvalues: -38.1836 43.2942 181.3941 30 C Isotropic = 84.7286 Anisotropy = 135.6413 XX= 18.7036 YX= -34.8943 ZX= 29.9072 XY= -35.6626 YY= 162.0138 ZY= 28.8776 XZ= 29.2959 YZ= 29.1235 ZZ= 73.4683 Eigenvalues: -5.8565 84.8861 175.1561 31 C Isotropic = 79.8393 Anisotropy = 317.3929 XX= 218.3437 YX= 70.6972 ZX= -111.6578 XY= 70.7219 YY= -12.5606 ZY= -35.4243 XZ= -111.5282 YZ= -35.5220 ZZ= 33.7348 Eigenvalues: -33.3875 -18.5292 291.4345 32 H Isotropic = 28.2691 Anisotropy = 5.4489 XX= 29.9984 YX= 0.6560 ZX= -1.5654 XY= -0.9379 YY= 25.3195 ZY= -4.3985 XZ= -1.2898 YZ= -1.7512 ZZ= 29.4895 Eigenvalues: 23.5882 29.3175 31.9017 33 H Isotropic = 28.3238 Anisotropy = 8.8272 XX= 31.7278 YX= -2.3053 ZX= 2.0347 XY= -3.8295 YY= 28.8973 ZY= -0.3038 XZ= 3.2177 YZ= 0.2396 ZZ= 24.3462 Eigenvalues: 23.3314 27.4314 34.2086 34 H Isotropic = 26.8522 Anisotropy = 3.8324 XX= 27.0375 YX= -1.8872 ZX= -1.6227 XY= -2.9808 YY= 24.9465 ZY= -0.7224 XZ= -1.0425 YZ= -1.1977 ZZ= 28.5725 Eigenvalues: 22.9217 28.2277 29.4071 35 H Isotropic = 29.5437 Anisotropy = 8.2186 XX= 29.6926 YX= 0.7135 ZX= -4.1798 XY= -0.0680 YY= 27.2236 ZY= 1.6400 XZ= -4.1584 YZ= 0.0734 ZZ= 31.7148 Eigenvalues: 25.9302 27.6782 35.0227 36 H Isotropic = 31.0486 Anisotropy = 7.2331 XX= 33.6845 YX= 0.4298 ZX= 3.5872 XY= -2.0183 YY= 30.8312 ZY= 4.0575 XZ= 3.7184 YZ= 3.2455 ZZ= 28.6299 Eigenvalues: 24.6014 32.6737 35.8706 37 H Isotropic = 30.8356 Anisotropy = 10.1339 XX= 27.6441 YX= -2.9971 ZX= 0.7936 XY= -2.0510 YY= 36.8491 ZY= 1.1722 XZ= 0.5562 YZ= 1.1421 ZZ= 28.0136 Eigenvalues: 26.4140 28.5013 37.5916 38 H Isotropic = 26.9851 Anisotropy = 20.8315 XX= 19.0078 YX= -3.8097 ZX= -2.3052 XY= -5.0955 YY= 39.0976 ZY= -5.7275 XZ= -4.3861 YZ= -3.4346 ZZ= 22.8499 Eigenvalues: 15.4501 24.6324 40.8728 39 H Isotropic = 23.9251 Anisotropy = 10.6522 XX= 26.2228 YX= 1.0159 ZX= 5.7060 XY= -0.2990 YY= 19.7507 ZY= 0.0430 XZ= 4.2934 YZ= 0.1857 ZZ= 25.8019 Eigenvalues: 19.7193 21.0294 31.0266 40 H Isotropic = 24.9792 Anisotropy = 5.7714 XX= 28.0270 YX= 1.6611 ZX= 1.2170 XY= 1.3977 YY= 21.4049 ZY= -0.8900 XZ= 1.5563 YZ= -0.3501 ZZ= 25.5057 Eigenvalues: 20.8843 25.2265 28.8268 41 H Isotropic = 24.8633 Anisotropy = 4.4385 XX= 27.4657 YX= 1.6585 ZX= 0.1317 XY= 1.3899 YY= 21.2791 ZY= -0.5583 XZ= 0.2540 YZ= -0.6270 ZZ= 25.8451 Eigenvalues: 20.8469 25.9208 27.8223 42 H Isotropic = 23.8598 Anisotropy = 7.2292 XX= 23.8710 YX= -3.1019 ZX= -1.8761 XY= -2.0672 YY= 24.1776 ZY= 2.7461 XZ= -2.7388 YZ= 1.8664 ZZ= 23.5307 Eigenvalues: 21.3663 21.5338 28.6792 43 H Isotropic = 23.9415 Anisotropy = 6.7365 XX= 28.2367 YX= 1.5310 ZX= -0.7404 XY= 1.0732 YY= 19.0064 ZY= -0.8676 XZ= 0.5270 YZ= -1.1260 ZZ= 24.5813 Eigenvalues: 18.6661 24.7258 28.4325 44 H Isotropic = 24.0919 Anisotropy = 4.9654 XX= 23.6560 YX= -2.3546 ZX= -1.1334 XY= -2.0280 YY= 26.0120 ZY= -1.4729 XZ= -0.9320 YZ= -1.1329 ZZ= 22.6076 Eigenvalues: 20.8916 23.9819 27.4021 45 H Isotropic = 23.6194 Anisotropy = 9.4053 XX= 29.6386 YX= 1.8711 ZX= -0.0554 XY= 1.3676 YY= 18.3134 ZY= -1.3281 XZ= -0.4203 YZ= -1.1245 ZZ= 22.9062 Eigenvalues: 17.8117 23.1569 29.8896 46 H Isotropic = 22.8588 Anisotropy = 10.0766 XX= 27.0128 YX= 2.0986 ZX= -2.4785 XY= 2.4078 YY= 17.0924 ZY= -2.7011 XZ= -2.9230 YZ= -2.2966 ZZ= 24.4712 Eigenvalues: 16.1350 22.8648 29.5765 47 H Isotropic = 23.8374 Anisotropy = 6.3151 XX= 24.6720 YX= 1.2408 ZX= -2.0622 XY= 1.1624 YY= 20.4750 ZY= -1.8692 XZ= -1.3401 YZ= -1.7753 ZZ= 26.3651 Eigenvalues: 19.8453 23.6193 28.0474 48 H Isotropic = 23.7566 Anisotropy = 7.2972 XX= 28.3893 YX= 1.1240 ZX= 1.0258 XY= 1.3152 YY= 19.9828 ZY= -0.5025 XZ= 0.3072 YZ= -0.6740 ZZ= 22.8976 Eigenvalues: 19.6663 22.9820 28.6214 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. ********************************************************************** Alpha occ. eigenvalues -- -89.30391 -24.91970 -24.90719 -19.32214 -14.58214 Alpha occ. eigenvalues -- -14.51955 -14.48997 -14.48434 -14.48111 -10.41277 Alpha occ. eigenvalues -- -10.40869 -10.39708 -10.38621 -10.38461 -10.36624 Alpha occ. eigenvalues -- -10.36597 -10.35981 -10.35742 -10.35460 -10.35090 Alpha occ. eigenvalues -- -10.34326 -10.34017 -10.33643 -10.33508 -10.33361 Alpha occ. eigenvalues -- -10.33055 -10.32958 -10.32936 -10.32416 -10.32359 Alpha occ. eigenvalues -- -10.29998 -8.09150 -6.02818 -6.02477 -6.02219 Alpha occ. eigenvalues -- -1.27785 -1.26942 -1.12816 -1.07279 -1.00873 Alpha occ. eigenvalues -- -0.94619 -0.94000 -0.90993 -0.90676 -0.88392 Alpha occ. eigenvalues -- -0.85476 -0.83623 -0.82547 -0.79956 -0.79277 Alpha occ. 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3.05101 Alpha virt. eigenvalues -- 3.05884 3.06619 3.08915 3.10148 3.12268 Alpha virt. eigenvalues -- 3.13750 3.17953 3.19006 3.19121 3.19473 Alpha virt. eigenvalues -- 3.24161 3.25800 3.26578 3.30588 3.31678 Alpha virt. eigenvalues -- 3.35448 3.36224 3.38598 3.39961 3.45643 Alpha virt. eigenvalues -- 3.46345 3.47097 3.47597 3.49834 3.51883 Alpha virt. eigenvalues -- 3.53387 3.56000 3.57006 3.77682 3.81201 Alpha virt. eigenvalues -- 3.83319 3.95330 4.02699 4.05506 4.07543 Alpha virt. eigenvalues -- 4.08633 4.09447 4.13320 4.14249 4.14780 Alpha virt. eigenvalues -- 4.17415 4.18428 4.22847 4.27802 4.31820 Alpha virt. eigenvalues -- 4.35627 4.36515 4.40754 4.41346 4.42681 Alpha virt. eigenvalues -- 4.43278 4.47832 4.51245 4.59797 4.62813 Alpha virt. eigenvalues -- 4.63125 4.75294 4.85794 4.89899 5.32231 Alpha virt. eigenvalues -- 5.76034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.353994 -0.000093 -0.000000 0.000046 0.000106 -0.086640 2 F -0.000093 9.114984 -0.000001 0.000017 -0.001489 -0.000001 3 F -0.000000 -0.000001 9.090027 0.000000 -0.000000 -0.000000 4 O 0.000046 0.000017 0.000000 8.217711 -0.005316 0.003263 5 N 0.000106 -0.001489 -0.000000 -0.005316 6.751409 0.000011 6 N -0.086640 -0.000001 -0.000000 0.003263 0.000011 6.886173 7 N -0.000002 -0.000006 -0.000000 -0.014346 0.263462 0.000002 8 N 0.000000 0.000023 -0.000000 -0.000011 -0.075672 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004025 0.000485 0.000000 0.223073 -0.039919 -0.003841 11 C -0.063194 -0.006021 -0.000000 -0.064090 0.003843 -0.063964 12 C 0.003586 -0.001131 0.000000 -0.045754 0.240834 -0.003281 13 C -0.000251 -0.060215 0.000027 -0.056651 -0.012864 0.000021 14 C 0.003729 0.000092 -0.000000 -0.003402 -0.000092 -0.007304 15 C 0.296770 -0.000017 0.000000 -0.003836 0.000477 0.448728 16 C -0.000066 0.268134 0.003434 0.003399 -0.000629 -0.000001 17 C 0.000004 0.003037 0.003280 -0.007619 0.000728 0.000002 18 C -0.082594 -0.000000 -0.000000 0.000348 -0.000005 0.429260 19 C -0.000001 -0.038712 -0.038105 -0.000052 -0.000025 0.000000 20 C -0.000000 -0.000017 -0.041590 0.001017 0.000011 0.000000 21 C -0.000003 0.000714 0.000000 -0.000215 0.381878 -0.000000 22 C 0.317795 0.000000 0.000000 -0.000012 -0.000001 -0.112568 23 C -0.000000 0.002554 0.287010 -0.000017 0.000021 0.000000 24 C 0.003671 0.000000 -0.000000 0.000017 -0.000000 -0.067179 25 C 0.000000 -0.000002 -0.000000 0.000206 -0.106262 -0.000000 26 C 0.000264 0.000000 0.000000 0.000000 0.000000 0.005162 27 C 0.000161 -0.000000 0.000000 -0.000073 0.000000 -0.009440 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000020 -0.000000 0.000000 -0.000000 0.000000 0.000848 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001054 0.012297 0.000000 0.003348 0.000023 0.003874 33 H -0.001980 0.000198 0.000000 -0.000449 -0.035539 0.001778 34 H 0.002530 0.010132 0.000000 0.003798 -0.031750 0.000190 35 H 0.000270 -0.000002 -0.000000 0.007787 -0.000002 0.008456 36 H -0.000173 0.000007 0.000000 -0.000496 -0.000001 0.000327 37 H 0.000880 -0.000000 0.000000 0.000234 0.000001 -0.000275 38 H 0.000009 0.000002 0.000000 0.287550 -0.007161 -0.000004 39 H -0.000000 -0.000021 -0.000023 0.020139 0.000058 -0.000000 40 H 0.000000 -0.000667 -0.001811 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001138 0.000004 -0.000001 0.000000 42 H -0.000000 0.001769 -0.000000 0.000001 -0.044053 0.000000 43 H -0.030350 0.000000 -0.000000 -0.000000 0.000000 0.004384 44 H 0.000000 -0.000000 0.000000 0.000004 0.005289 -0.000000 45 H -0.000022 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000135 -0.000000 -0.000000 0.000309 -0.000000 0.017723 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.004025 -0.063194 0.003586 2 F -0.000006 0.000023 0.000000 0.000485 -0.006021 -0.001131 3 F 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C 0.041429 16 C 0.320151 17 C -0.129001 18 C 0.249472 19 C -0.199550 20 C -0.155446 21 C 0.290578 22 C -0.359010 23 C 0.352083 24 C 0.061194 25 C 0.227620 26 C -0.131263 27 C -0.123657 28 C -0.092563 29 C -0.085241 30 C 0.046444 31 C 0.253894 32 H 0.138160 33 H 0.177211 34 H 0.158202 35 H 0.146762 36 H 0.124107 37 H 0.126744 38 H 0.338227 39 H 0.139891 40 H 0.152425 41 H 0.139875 42 H 0.170132 43 H 0.175166 44 H 0.150006 45 H 0.128288 46 H 0.144194 47 H 0.144330 48 H 0.144221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286479 2 F -0.306049 3 F -0.301111 4 O -0.231705 5 N -0.287371 6 N -0.455584 7 N -0.318736 8 N -0.500807 9 N -0.509045 10 C 0.207376 11 C 0.018119 12 C 0.260251 13 C 0.011713 14 C 0.070807 15 C 0.041429 16 C 0.320151 17 C 0.010890 18 C 0.249472 19 C -0.047125 20 C -0.015571 21 C 0.460710 22 C -0.183843 23 C 0.352083 24 C 0.061194 25 C 0.377626 26 C -0.002975 27 C 0.020537 28 C 0.051767 29 C 0.058979 30 C 0.046444 31 C 0.253894 Electronic spatial extent (au): = 17255.0312 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8097 Y= -2.9450 Z= 4.8577 Tot= 7.4433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.8235 YY= -188.2108 ZZ= -165.6010 XY= -2.0458 XZ= 26.3674 YZ= -5.3480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6118 YY= 13.0010 ZZ= 35.6108 XY= -2.0458 XZ= 26.3674 YZ= -5.3480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.7590 YYY= 19.9157 ZZZ= -39.3981 XYY= 9.7374 XXY= -121.1173 XXZ= 218.8791 XZZ= -27.8174 YZZ= 14.0793 YYZ= -37.0025 XYZ= 27.2013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25385.7205 YYYY= -2629.4055 ZZZZ= -1992.8851 XXXY= -301.8075 XXXZ= 1725.2648 YYYX= 464.6743 YYYZ= 15.3286 ZZZX= 90.1264 ZZZY= 105.5947 XXYY= -3776.8033 XXZZ= -3419.7123 YYZZ= -786.6889 XXYZ= 46.9669 YYXZ= 69.8810 ZZXY= 19.1525 N-N= 3.116255344734D+03 E-N=-1.043616121534D+04 KE= 1.783959723983D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3\6-31G(d,p)\C22H17F2N5O 1S1\JACOL\01-Jul-2023\0\\# PW6B95D3/6-31G(d,p) nmr=giao nosymm scrf=(c pcm, solvent=chloroform)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825 _PW6B95D3_opt_chloroform_NMR\\0,1\S,0,0.741472,-1.57562,2.602846\F,0,- 3.555518,-0.939179,1.736272\F,0,-6.925963,-0.95408,-1.501462\O,0,-0.78 2203,0.310116,-1.217521\N,0,-2.177647,1.986196,0.806216\N,0,1.56167,-1 .046295,0.238713\N,0,-1.968562,2.726216,-0.303413\N,0,-3.789705,3.4594 32,0.799808\N,0,8.652793,0.785438,-1.743763\C,0,-1.501963,-0.18703,-0. 117413\C,0,-0.865048,-1.549584,0.272173\C,0,-1.371984,0.812379,1.05155 3\C,0,-2.968245,-0.39657,-0.486171\C,0,-0.773332,-2.476932,-0.936288\C ,0,0.490027,-1.368834,0.889344\C,0,-3.92912,-0.765137,0.447862\C,0,-3. 408112,-0.224626,-1.795766\C,0,2.653992,-0.937613,1.067527\C,0,-5.2611 23,-0.958798,0.142365\C,0,-4.735918,-0.409058,-2.155701\C,0,-3.272544, 2.426777,1.43956\C,0,2.39406,-1.187744,2.387599\C,0,-5.639512,-0.77320 1,-1.175248\C,0,3.949904,-0.572972,0.485805\C,0,-2.960285,3.596856,-0. 258826\C,0,5.119908,-0.548007,1.251931\C,0,4.023255,-0.240627,-0.87064 3\C,0,6.329635,-0.198298,0.684503\C,0,5.228519,0.1098,-1.449146\C,0,6. 390535,0.133392,-0.673011\C,0,7.638626,0.493321,-1.263955\H,0,-1.52160 5,-1.989188,1.023957\H,0,-0.327876,1.109786,1.131698\H,0,-1.694858,0.3 79529,1.993336\H,0,-0.095321,-2.053771,-1.672939\H,0,-1.753112,-2.6100 61,-1.391956\H,0,-0.396291,-3.451841,-0.632652\H,0,-1.016347,1.248795, -1.307211\H,0,-2.679273,0.054684,-2.541717\H,0,-5.972494,-1.239916,0.9 03196\H,0,-5.070497,-0.274807,-3.173313\H,0,-3.641598,1.975413,2.34526 6\H,0,3.068411,-1.165649,3.226096\H,0,-3.080694,4.35517,-1.014051\H,0, 5.090461,-0.809718,2.300134\H,0,3.118764,-0.26075,-1.459931\H,0,7.2290 63,-0.182805,1.282642\H,0,5.277249,0.366226,-2.497526\\Version=ES64L-G 16RevA.03\HF=-1797.555197\RMSD=3.680e-09\Dipole=-1.8922701,-1.1586434, 1.9111779\Quadrupole=-36.1416675,9.6659156,26.4757519,-1.5210158,19.60 3511,-3.9761068\PG=C01 [X(C22H17F2N5O1S1)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 36 minutes 56.9 seconds. Elapsed time: 0 days 0 hours 9 minutes 29.0 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 07:03:10 2023.