Orca 3.0.1 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 O H H 1 2 2 15.9994 Method DFT(GTOs) Exchange PBE XKappa 0.804000 Correlation PBE LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 IntName run HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 43 ENuc 9.1671479772 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.402e-03 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.022 sec 0 1 PBE0 def2-TZVP TightSCF PAL NPROCS 8 END tddft nroots 20 maxdim 64 triplets true 15.9994 -76.37731755 9.16714798 -85.54446553 -123.05079872 37.50633319 -152.49430222 76.11698466 2.00342017 4.999997326469 4.999997326469 9.999994652937 -6.697475563901 -0.327076710050 -7.024552273951 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -522.4937 -28.2698 -14.8411 -10.9745 -8.8853 0.8671 2.8807 10.1912 11.6150 12.1233 12.4061 16.1031 16.7330 31.8706 32.5844 35.4699 41.8583 44.8907 48.0940 54.3871 56.4147 57.5441 62.5833 65.1283 71.0164 71.6003 71.8625 76.2002 99.6429 107.5226 139.2188 142.0112 146.7825 147.5011 149.0327 165.0460 169.9241 172.1994 173.9355 175.4322 188.4834 190.9878 1179.5899 0.0000000 0 1 2 O H H -0.639644 0.319822 0.319822 0 1 2 O H H -0.307491 0.153745 0.153745 0 1 2 O H H 8.6396 0.6802 0.6802 8.0000 1.0000 1.0000 -0.6396 0.3198 0.3198 1.8201 0.9152 0.9152 1.8201 0.9152 0.9152 0.0000 0.0000 0.0000 0.9100 0.9100 0 1 0 2 SINGLET 1 0.286919 4 a 5 a 0.997735 -0.99886678 2 0.355189 4 a 6 a 0.993368 0.99667852 3 0.372384 3 a 5 a 0.986121 0.99303650 4 0.443223 3 a 6 a 0.989639 -0.99480618 5 0.511487 2 a 5 a 0.988423 0.99419468 6 0.597638 2 3 4 a a a 6 10 9 a a a 0.876982 0.018023 0.098380 -0.93647309 0.13424823 -0.31365603 7 0.607675 4 a 7 a 0.995740 0.99786784 8 0.668633 4 4 a a 8 10 a a 0.633951 0.362536 0.79621053 -0.60210946 9 0.689541 4 4 a a 8 10 a a 0.355364 0.632786 -0.59612448 -0.79547847 10 0.708013 2 3 3 4 a a a a 6 8 10 9 a a a a 0.026830 0.148322 0.222178 0.590465 0.16379944 0.38512646 -0.47135712 -0.76841708 11 0.718137 2 2 3 a a a 8 10 7 a a a 0.019565 0.014276 0.952805 0.13987448 0.11948061 0.97611715 12 0.750369 3 a 9 a 0.991235 0.99560781 13 0.752880 3 3 4 a a a 8 10 9 a a a 0.742606 0.232002 0.017549 0.86174589 0.48166593 0.13247082 14 0.816748 4 a 11 a 0.995462 0.99772818 15 0.847007 1 2 2 2 3 3 3 4 a a a a a a a a 5 6 7 11 8 10 12 9 a a a a a a a a 0.030425 0.026494 0.527173 0.036196 0.063697 0.200334 0.017177 0.092663 -0.17442634 -0.16276968 -0.72606646 -0.19025160 0.25238246 -0.44758737 -0.13106209 0.30440537 16 0.862109 4 a 12 a 0.996778 0.99838784 17 0.891650 2 a 9 a 0.998840 0.99941983 18 0.893439 2 2 3 a a a 8 10 11 a a a 0.333447 0.468900 0.195411 0.57744904 -0.68476308 -0.44205364 19 0.896828 2 2 3 a a a 8 10 11 a a a 0.196641 0.036470 0.762363 -0.44344229 0.19097124 -0.87313413 20 0.898416 1 2 2 2 3 3 4 a a a a a a a 5 6 7 11 8 10 9 a a a a a a a 0.069312 0.027494 0.429324 0.142068 0.021817 0.204166 0.081008 -0.26327108 -0.16581230 0.65522847 -0.37691897 0.14770424 -0.45184715 0.28461934 TRIPLET 1 0.264969 4 a 5 a 0.989830 -0.99490221 2 0.340458 3 a 5 a 0.984334 -0.99213614 3 0.340781 4 a 6 a 0.983203 -0.99156573 4 0.409926 2 3 3 a a a 5 6 7 a a a 0.038162 0.934185 0.016487 -0.19535089 0.96653255 -0.12840331 5 0.475187 2 3 a a 5 6 a a 0.941297 0.042082 0.97020457 0.20513860 6 0.536313 2 2 2 4 a a a a 6 7 11 9 a a a a 0.939764 0.019762 0.014140 0.010926 -0.96941415 0.14057603 0.11891299 0.10452547 7 0.597236 4 a 7 a 0.988110 -0.99403716 8 0.618361 2 3 4 a a a 6 10 9 a a a 0.014101 0.014073 0.956681 -0.11874773 0.11862982 -0.97810078 9 0.644797 3 4 4 a a a 9 8 10 a a a 0.020127 0.937926 0.040133 -0.14186806 -0.96846587 0.20033314 10 0.650619 3 4 4 a a a 9 8 10 a a a 0.024334 0.048023 0.919162 -0.15599378 0.21914081 0.95872948 11 0.659432 3 3 a a 6 7 a a 0.016449 0.969573 -0.12825211 -0.98466921 12 0.701263 3 3 4 a a a 8 10 9 a a a 0.367949 0.594438 0.026995 -0.60658812 0.77099802 0.16430099 13 0.724228 2 2 3 3 a a a a 6 7 8 10 a a a a 0.010547 0.056217 0.585000 0.332914 -0.10269933 -0.23710151 0.76485296 0.57698673 14 0.731673 3 4 4 a a a 9 8 10 a a a 0.950849 0.011217 0.033897 0.97511498 -0.10590812 0.18411246 15 0.796778 2 2 3 3 a a a a 6 7 8 10 a a a a 0.017581 0.904157 0.031804 0.036228 -0.13259265 -0.95087160 -0.17833807 -0.19033629 16 0.797038 2 4 a a 9 11 a a 0.028175 0.960847 0.16785512 0.98022782 17 0.817599 4 a 12 a 0.989946 -0.99496018 18 0.839988 2 2 2 3 a a a a 5 8 10 11 a a a a 0.012359 0.538544 0.354792 0.073427 0.11116909 0.73385571 0.59564395 -0.27097443 19 0.865556 2 2 3 a a a 8 10 11 a a a 0.338643 0.150012 0.502391 -0.58193055 0.38731398 -0.70879515 20 0.879428 2 4 a a 9 11 a a 0.970614 0.028754 -0.98519726 0.16957066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62971.4 77955.1 81728.8 97276.2 112258.5 131166.4 133369.3 146748.0 151336.7 155390.8 157612.9 164687.1 165238.1 179255.5 185896.5 189211.1 195694.5 196087.2 196831.0 197179.6 158.8 128.3 122.4 102.8 89.1 76.2 75.0 68.1 66.1 64.4 63.4 60.7 60.5 55.8 53.8 52.9 51.1 51.0 50.8 50.7 0.034215025 0.000000000 0.110908549 0.065051170 0.256310714 0.106583448 0.000000000 0.000517560 0.119521634 0.017112485 0.215650720 0.000046541 0.003240146 0.000000000 0.140505905 0.346141703 0.000000000 0.009759848 0.068496677 0.134399597 0.17887 0.00000 0.44675 0.22015 0.75166 0.26751 0.00000 0.00116 0.26000 0.03625 0.45044 0.00009 0.00646 0.00000 0.24883 0.60226 0.00000 0.01639 0.11456 0.22439 0.00000 0.00000 -0.00000 -0.46920 -0.86699 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.67115 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.12801 -0.33847 -0.00000 -0.42294 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.03407 -0.50990 -0.00000 0.00000 0.00965 0.00000 0.00000 -0.00000 -0.77605 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.66839 0.00000 -0.00000 -0.51722 0.00000 0.00000 -0.00000 0.19041 -0.00000 0.00000 0.08035 0.00000 0.49883 0.00000 0.00000 0.00000 0.00000 -0.47370 -76.090398770593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97886 -0.16281 0.81605 0.81605 2.07422