Orca 3.0.1 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s1p 5s3p2d1f 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 O C C C H H H H 1 2 2 2 3 3 3 3 52.0315 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 IntName run HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 148 ENuc 102.4968894374 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 1.570e-04 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.037 sec 0 1 B3LYP def2-TZVP TightSCF PAL NPROCS 12 END tddft nroots 10 maxdim 64 52.0315 -191.88298668 102.49688944 -294.37987612 -462.22266707 167.84279095 -382.90170838 191.01872169 2.00452450 15.000009976562 15.000009976562 30.000019953124 -19.992684182804 -1.183814393164 -21.176498575967 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 -520.5895 -279.4528 -277.6195 -277.4866 -28.5004 -22.0586 -17.7348 -15.7976 -13.2178 -13.1753 -11.7483 -11.0234 -10.7672 -8.3388 -7.3135 -2.0290 0.7574 1.4832 1.6815 2.6190 3.1694 3.5799 4.4775 5.1993 5.2004 6.3858 6.7664 7.3302 8.0176 8.3549 8.5761 9.6440 10.9477 11.2541 11.7848 12.0789 12.5675 13.3703 13.7157 15.0856 15.3511 16.2923 17.3152 17.5396 17.9467 20.6060 21.5903 23.1263 23.1267 24.0549 25.0356 27.5461 28.1707 28.3245 30.4169 31.4444 32.6972 33.5573 34.4629 37.4257 37.6210 39.0941 40.6066 41.0308 41.2954 41.8221 42.8755 44.1326 45.9129 46.0989 46.8760 48.2308 49.1615 50.1356 51.9985 52.8825 55.0376 57.1160 58.2260 58.7689 60.2244 61.5924 62.9333 64.2783 66.5707 67.3874 68.5241 69.0032 69.3622 70.9639 71.3134 73.0087 73.3636 73.9261 75.4315 77.9216 78.5978 79.2212 79.9574 81.3716 81.9950 83.0729 83.3575 84.0367 84.9168 85.2807 86.1717 87.6542 88.2713 89.1017 90.1020 90.8915 93.2430 93.8120 95.3905 95.6368 97.1135 99.7212 103.2314 103.2560 107.3996 110.6622 111.0668 113.0717 115.8709 118.8489 120.9081 123.3521 125.6755 126.8404 130.8083 135.9755 140.7942 141.1822 150.2963 153.4716 164.3082 171.0348 171.9666 173.8328 174.7996 184.1872 188.4053 190.9556 599.3070 615.7588 619.4044 1189.9028 -0.0000000 0 1 2 3 4 5 6 7 O C C C H H H H -0.278689 -0.256217 -0.074095 0.115387 0.077395 0.140517 0.135428 0.140273 0 1 2 3 4 5 6 7 O C C C H H H H 0.100546 -0.156983 -0.189340 -0.269046 0.110556 0.146589 0.129033 0.128646 0 1 2 3 4 5 6 7 O C C C H H H H 8.2787 6.2562 6.0741 5.8846 0.9226 0.8595 0.8646 0.8597 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.2787 -0.2562 -0.0741 0.1154 0.0774 0.1405 0.1354 0.1403 2.1561 3.9003 3.6389 4.0641 0.9587 0.9772 0.9745 0.9704 2.1561 3.9003 3.6389 4.0641 0.9587 0.9772 0.9745 0.9704 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 2.0606 1.8215 0.9590 0.9559 0.9643 0.9448 0.9575 0 3 1 2 1 6 1 7 2 3 2 5 3 4 SINGLET 1 0.134683 14 14 a a 15 16 a a 0.977906 0.019074 0.98889113 -0.13810711 2 0.244961 12 14 14 a a a 15 15 16 a a a 0.017212 0.019494 0.957580 0.13119325 0.13962098 0.97856001 3 0.245101 11 13 13 14 a a a a 15 15 16 17 a a a a 0.014280 0.829163 0.057417 0.031401 0.11949862 0.91058390 -0.23961948 0.17720245 4 0.269545 12 14 a a 15 16 a a 0.973796 0.017869 -0.98681099 0.13367600 5 0.293183 11 13 14 14 14 a a a a a 15 16 17 18 19 a a a a a 0.083707 0.100096 0.721215 0.072943 0.010184 -0.28932153 0.31637894 0.84924387 0.27007938 -0.10091634 6 0.298976 14 14 a a 17 18 a a 0.117292 0.861272 0.34247975 -0.92804724 7 0.301325 10 a 15 a 0.983629 -0.99178073 8 0.311071 11 11 13 13 14 14 14 a a a a a a a 15 16 15 16 17 18 19 a a a a a a a 0.307643 0.033709 0.066776 0.364620 0.120935 0.038795 0.027370 0.55465564 0.18359907 -0.25841128 -0.60383806 0.34775714 0.19696361 0.16543893 9 0.319949 13 13 a a 17 18 a a 0.917969 0.072724 -0.95810695 0.26967428 10 0.324157 13 14 14 14 a a a a 16 19 20 21 a a a a 0.013690 0.895754 0.012960 0.055139 0.11700226 0.94644274 -0.11384320 0.23481604 1 2 3 4 5 6 7 8 9 10 29559.4 53762.8 53793.5 59158.2 64346.3 65617.6 66133.2 68272.3 70220.8 71144.2 338.3 186.0 185.9 169.0 155.4 152.4 151.2 146.5 142.4 140.6 0.000119555 0.000334035 0.441904135 0.000458720 0.041513627 0.020201928 0.002335864 0.265260918 0.009912028 0.006529797 0.00133 0.00205 2.70442 0.00255 0.21239 0.10136 0.01163 1.27910 0.04647 0.03022 0.00000 -0.00000 1.64451 -0.00000 -0.12582 0.07750 0.00000 -0.92907 0.00000 0.16203 -0.00000 -0.00000 0.00441 -0.00000 -0.44336 0.30879 0.00000 -0.64493 0.00000 0.06295 0.03649 -0.04523 -0.00000 -0.05052 -0.00000 0.00000 0.10783 -0.00000 -0.21557 -0.00000 -191.748304134554 4.49224 -3.22974 1.26250 0.72394 -0.44232 0.28163 0.00000 -0.00000 -0.00000 1.29353 3.28789