Wed Apr 27 11:34:31 EDT 2022 ********************************************* * * * s T D A * * * * S. Grimme * * Mulliken Center for Theoretical Chemistry * * Universitaet Bonn * * Version 1.6.2 * * Tue Sep 10 14:44:30 CET 2020 * ********************************************* Please cite as: S. Grimme, J. Chem. Phys. 138 (2013) 244104 With contributions from: C. Bannwarth, P. Shushkov, M. de Wergifosse ====================================================================== reading an xTB output... reading: wfn.xtb ====================================================================== M O / A O I N P U T ====================================================================== atom # x y z charge C 1 -8.67899698 -10.87107716 -6.76681332 6.00 C 2 -9.61693871 -9.61887347 -8.86152701 6.00 C 3 -10.73013928 -7.34439487 -8.08209364 6.00 O 4 -11.81460360 -5.55308738 -9.51465379 8.00 C 5 -11.84713118 -5.92848834 -12.15134463 6.00 C 6 -10.45854794 -7.11502485 -5.40237581 6.00 C 7 -9.24062985 -9.46837343 -4.55349873 6.00 C 8 -8.85317933 -10.32180659 -2.11424927 6.00 C 9 -7.30366304 -12.43285342 -1.42595864 6.00 C 10 -7.42490333 -12.71114621 1.13424293 6.00 O 11 -6.28085219 -14.35682032 2.69015672 8.00 C 12 -4.67487114 -16.15443788 1.56217393 6.00 C 13 -9.15522423 -10.82158548 2.15361239 6.00 C 14 -9.98530809 -9.38827048 0.22139039 6.00 C 15 -10.89655906 -5.00910937 -3.93373029 6.00 C 16 -12.07292722 -2.77665775 -4.72513828 6.00 C 17 -12.44148725 -0.70686863 -3.20239491 6.00 C 18 -11.72844206 -0.25185708 -0.65037931 6.00 C 19 -12.56303558 2.07410461 0.10326865 6.00 C 20 -13.88654289 3.31716498 -1.88790239 6.00 C 21 -13.81550407 1.59226924 -4.09087336 6.00 O 22 -14.68045894 1.92846145 -6.19266434 8.00 C 23 -15.01135397 5.65062713 -1.73679772 6.00 C 24 -16.47821503 6.75997860 -3.63443265 6.00 C 25 -17.51879587 9.15302301 -3.57539424 6.00 C 26 -19.75304415 9.78897191 -4.94325558 6.00 C 27 -20.75540294 11.99499203 -4.03554832 6.00 O 28 -22.97494120 12.87570457 -4.88776801 8.00 C 29 -24.43020537 14.58643186 -3.43672612 6.00 C 30 -18.96484651 13.11646984 -2.26142397 6.00 C 31 -16.97448883 11.25686712 -1.88998796 6.00 C 32 -14.93595468 11.49584908 -0.28293612 6.00 C 33 -12.47403753 10.39683293 -0.56763107 6.00 C 34 -11.05633424 11.08565178 1.47181477 6.00 O 35 -8.63210243 10.58199027 2.04292922 8.00 C 36 -7.29869090 9.05836661 0.31471376 6.00 C 37 -12.61933216 12.56206108 3.19225817 6.00 C 38 -14.90631480 12.86997082 2.11780921 6.00 C 39 -18.90124167 15.62270578 -1.60347498 6.00 C 40 -16.81177717 16.96937632 -0.64196858 6.00 C 41 -17.00651761 19.25819106 0.52990019 6.00 C 42 -14.97618669 20.79499092 1.44874206 6.00 C 43 -15.88770042 22.87097360 2.65786944 6.00 C 44 -18.59502475 22.86442504 2.62929568 6.00 C 45 -19.38735299 20.56818539 1.23981857 6.00 O 46 -21.54608237 19.90254763 0.79079124 8.00 C 47 -20.28887062 24.49529925 3.70849956 6.00 C 48 -19.62974344 26.60830753 5.16999104 6.00 C 49 -21.32265916 28.18208230 6.35301514 6.00 C 50 -23.99793145 28.24844036 5.96880862 6.00 C 51 -25.01093590 30.27191779 7.20751490 6.00 O 52 -27.49343775 30.88677431 7.11085316 8.00 C 53 -28.08187124 33.38578352 6.34409189 6.00 C 54 -23.04391897 31.52271685 8.66815386 6.00 C 55 -20.68810635 30.31978110 7.97817531 6.00 C 56 -18.30548357 31.06827641 8.74478821 6.00 C 57 -16.05557765 29.60089938 8.98001642 6.00 C 58 -14.15159740 31.15592158 9.78588507 6.00 O 59 -11.79065366 30.34962498 10.29870694 8.00 C 60 -10.04546859 32.13967417 11.21403307 6.00 C 61 -15.11959768 33.72186455 9.95865944 6.00 C 62 -17.60748688 33.65853683 9.40633051 6.00 C 63 -23.33686957 33.06333452 10.75929386 6.00 C 64 -25.61325265 33.81616041 11.85111099 6.00 C 65 -25.80595766 35.36777962 13.94145539 6.00 C 66 -23.98699980 36.57872257 15.42408946 6.00 C 67 -25.16915459 37.95132621 17.35817276 6.00 C 68 -27.77532510 37.71695867 17.22064656 6.00 C 69 -28.33600113 36.08064913 15.03340749 6.00 O 70 -30.38854328 35.44748721 14.22683467 8.00 C 71 -29.71524857 38.76258830 18.76822143 6.00 C 72 -29.36338694 40.24737357 20.78684127 6.00 H 73 -7.78647863 -12.69129250 -6.80070891 1.00 H 74 -9.50567083 -10.29855183 -10.77189083 1.00 H 75 -12.76734167 -4.26909624 -12.94582515 1.00 H 76 -12.92252942 -7.62170233 -12.65355579 1.00 H 77 -9.92965011 -6.08562639 -12.90900391 1.00 H 78 -6.17495653 -13.50064172 -2.72538505 1.00 H 79 -3.94914784 -17.32284326 3.09165490 1.00 H 80 -3.10263923 -15.23433196 0.58342740 1.00 H 81 -5.71160773 -17.33313301 0.21596960 1.00 H 82 -9.64134225 -10.69186144 4.11763193 1.00 H 83 -11.38196643 -7.92557838 0.33721809 1.00 H 84 -10.23921640 -5.07559632 -2.00358964 1.00 H 85 -12.78566113 -2.65224864 -6.63419178 1.00 H 86 -10.67579327 -1.54658116 0.50972179 1.00 H 87 -12.28479873 2.89268139 1.94516139 1.00 H 88 -14.83901952 6.64849100 0.04273187 1.00 H 89 -17.00939639 5.56028646 -5.20422951 1.00 H 90 -20.62827913 8.60016343 -6.33432412 1.00 H 91 -26.39642763 14.19309293 -3.91492220 1.00 H 92 -24.00792368 16.54405217 -3.94596990 1.00 H 93 -24.15219681 14.31784980 -1.41145246 1.00 H 94 -11.86853877 9.38280092 -2.21416915 1.00 H 95 -5.43128668 8.76332707 1.12520313 1.00 H 96 -7.11866865 9.99662261 -1.51932773 1.00 H 97 -8.24171990 7.23667651 0.04577520 1.00 H 98 -11.97758640 13.23864341 4.99222340 1.00 H 99 -16.53376084 13.75251587 2.94422844 1.00 H 100 -20.55780772 16.76558143 -1.93627212 1.00 H 101 -14.94493596 16.16318427 -0.89073723 1.00 H 102 -13.01549214 20.31549155 1.20657496 1.00 H 103 -14.75409768 24.31425470 3.53001891 1.00 H 104 -22.26566423 24.04062205 3.45124093 1.00 H 105 -17.64359944 27.00403736 5.39407981 1.00 H 106 -25.04918578 26.97218442 4.79537223 1.00 H 107 -28.12956089 33.48002492 4.27668767 1.00 H 108 -26.71667808 34.76374019 7.04647817 1.00 H 109 -29.95034972 33.81804339 7.08976674 1.00 H 110 -15.91708419 27.58686863 8.83719827 1.00 H 111 -8.30257770 31.10381759 11.56552029 1.00 H 112 -10.69900893 32.99898182 12.97772923 1.00 H 113 -9.68791400 33.62551756 9.82002033 1.00 H 114 -14.02332964 35.36507451 10.42567007 1.00 H 115 -18.83381488 35.26283360 9.21498497 1.00 H 116 -21.62807571 33.62539979 11.72675664 1.00 H 117 -27.38276169 33.11520077 11.10993913 1.00 H 118 -21.97495592 36.47783852 15.15663719 1.00 H 119 -24.16261303 39.03538100 18.75370972 1.00 H 120 -31.61410331 38.25761876 18.19354689 1.00 H 121 -27.50550257 40.78676213 21.41696794 1.00 H 122 -30.93164795 40.96255363 21.86500359 1.00 # atoms = 122 # mos = 545 # primitive aos = 4318 # contracted aos = 826 spherical AO basis ====================================================================== A O I N T E G R A L S ====================================================================== memory needed for AO int data: 26 Mb done. Restricted MOs found... RKS-sTD-DFT will be performed ====================================================================== s T D A ====================================================================== spectral range up to (eV) : 5.00000000000000 occ MO cut-off (eV) : -23.5115243480157 virtMO cut-off (eV) : 0.968453920979953 perturbation thr : 1.000000000000000E-004 triplet : F MOs in TDA : 213 oMOs in TDA: 95 vMOs in TDA: 118 sorting MOs ... reading and transforming R..V..L AO ints ... ints done. S^1/2 ... S^1/2 orthogonalized MO coefficients done. SCF atom population (using active MOs): 2.451 2.499 1.981 3.622 2.727 2.482 2.558 2.443 2.352 2.026 3.504 2.708 2.595 2.655 2.542 2.701 2.438 2.681 2.654 2.374 1.836 4.346 2.558 2.462 2.420 2.647 1.684 1.576 1.736 2.138 2.286 2.375 2.844 1.869 2.914 2.402 2.706 2.607 2.326 2.237 2.354 2.495 2.442 2.259 1.450 3.291 2.070 2.138 2.027 2.258 1.461 1.282 1.469 1.894 2.065 2.096 2.234 1.601 1.269 1.568 2.342 2.224 1.614 1.650 1.422 1.229 1.184 1.457 0.852 1.201 1.648 1.998 0.852 0.809 0.806 0.766 0.763 0.804 0.810 0.761 0.759 0.802 0.831 0.838 0.805 0.740 0.723 0.724 0.738 0.712 0.638 0.542 0.589 0.777 0.726 0.703 0.698 0.722 0.683 0.626 0.670 0.660 0.630 0.593 0.556 0.590 0.518 0.550 0.547 0.564 0.589 0.557 0.556 0.578 0.468 0.429 0.360 0.091 0.118 0.474 0.381 0.270 # electrons in TDA: 190.000 ax(DF) : 0.500000000000000 s^K : 2.00000000000000 beta (J): 4.00000000000000 alpha (K): 2.00000000000000 hardness table read. setting up gammas ... memory needed for q data (Mb) 15 computing q(ij,n) ... 99 CSF included by energy. 11111 considered in PT2. ordered frontier orbitals eV # centers 85 -15.051 9.6 86 -14.928 23.1 87 -14.817 27.2 88 -14.570 25.7 89 -14.492 18.3 90 -14.259 17.1 91 -13.890 7.9 92 -13.693 31.6 93 -13.481 18.5 94 -13.109 25.4 95 -13.032 7.0 96 -9.512 11.8 97 -9.162 10.4 98 -8.990 13.9 99 -8.766 10.9 100 -8.163 7.0 101 -8.013 16.0 102 -7.952 12.2 103 -7.818 11.7 104 -7.589 19.0 105 -7.420 18.8 106 -7.400 7.7 lowest CSF states eV nm excitation i->a eV 1 0.28 4366.6 95 -> 97 gap,J,K: 3.869 4.085 0.000 Kshft: 0.500 locality: 0.928 2 1.46 849.1 95 -> 102 gap,J,K: 5.080 4.132 0.006 Kshft: 0.500 locality: 0.987 3 1.54 806.2 95 -> 96 gap,J,K: 3.520 2.888 0.452 Kshft: 0.001 locality: 0.742 4 2.02 614.1 95 -> 103 gap,J,K: 5.213 3.850 0.326 Kshft: 0.004 locality: 0.950 5 2.07 600.1 91 -> 98 gap,J,K: 4.900 3.313 0.231 Kshft: 0.017 locality: 0.885 6 2.26 547.4 94 -> 98 gap,J,K: 4.119 2.534 0.338 Kshft: 0.004 locality: 0.822 7 2.41 513.7 93 -> 96 gap,J,K: 3.969 2.513 0.478 Kshft: 0.001 locality: 0.813 8 2.42 512.9 95 -> 105 gap,J,K: 5.611 3.705 0.006 Kshft: 0.500 locality: 0.916 9 2.71 457.1 90 -> 99 gap,J,K: 5.493 3.331 0.027 Kshft: 0.498 locality: 0.968 10 2.73 454.8 94 -> 99 gap,J,K: 4.343 2.622 0.502 Kshft: 0.001 locality: 0.908 11 2.89 429.5 93 -> 98 gap,J,K: 4.491 2.081 0.092 Kshft: 0.293 locality: 0.646 12 2.95 420.5 93 -> 97 gap,J,K: 4.318 1.873 0.001 Kshft: 0.500 locality: 0.536 13 2.97 417.7 94 -> 96 gap,J,K: 3.597 1.175 0.069 Kshft: 0.408 locality: 0.397 14 3.01 412.3 92 -> 98 gap,J,K: 4.703 2.133 0.205 Kshft: 0.027 locality: 0.719 15 3.02 410.8 88 -> 99 gap,J,K: 5.804 3.169 0.151 Kshft: 0.080 locality: 0.988 16 3.04 407.4 91 -> 99 gap,J,K: 5.124 2.463 0.151 Kshft: 0.080 locality: 0.703 17 3.06 405.6 95 -> 112 gap,J,K: 6.741 4.109 0.197 Kshft: 0.031 locality: 0.984 18 3.08 402.6 85 -> 98 gap,J,K: 6.061 3.602 0.307 Kshft: 0.006 locality: 0.951 19 3.09 401.5 92 -> 99 gap,J,K: 4.927 2.588 0.373 Kshft: 0.003 locality: 0.932 20 3.09 401.2 89 -> 99 gap,J,K: 5.726 3.044 0.184 Kshft: 0.040 locality: 0.937 21 3.21 386.1 95 -> 108 gap,J,K: 6.227 3.580 0.037 Kshft: 0.491 locality: 0.939 22 3.27 379.7 94 -> 101 gap,J,K: 5.096 2.754 0.461 Kshft: 0.001 locality: 0.962 23 3.31 374.7 94 -> 100 gap,J,K: 4.946 2.058 0.194 Kshft: 0.033 locality: 0.629 24 3.33 372.7 91 -> 101 gap,J,K: 5.876 2.957 0.117 Kshft: 0.173 locality: 0.850 25 3.39 365.7 95 -> 107 gap,J,K: 6.041 3.597 0.473 Kshft: 0.001 locality: 0.904 selecting CSF ... average/max PT2 energy lowering (eV): 0.020 0.074 547 CSF included by PT. 646 CSF in total. sTD-DFT procedure... setting up A+B and A-B matrices calculating (A-B)^0.5 ... estimated time (min) 0.01